#------------------------------------------------------------------------------ #$Date: 2025-01-14 01:06:05 +0200 (Tue, 14 Jan 2025) $ #$Revision: 297306 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573687.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1573687 loop_ _publ_author_name 'Zhu, Yikun' 'Borstelmann, Jan' 'Nei\&s, Christian' 'Zheng, Wei' 'G\"orling, Andreas' 'Kivala, Milan' 'Petrukhina, Marina A.' _publ_section_title ; Stepwise reduction of an asymmetric \p-expanded pyracylene towards the crystalline radical trianion ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC08255A _journal_year 2025 _chemical_formula_moiety 'C102 H102, 3(C18 H36 N2 O6 Rb), 7.5(C4H8O)' _chemical_formula_sum 'C186 H270 N6 O25.5 Rb3' _chemical_formula_weight 3254.47 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2022-12-06 _audit_creation_method ; Olex2 1.5 (compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498) ; _audit_update_record ; 2024-10-18 deposited with the CCDC. 2025-01-13 downloaded from the CCDC. ; _cell_angle_alpha 88.137(2) _cell_angle_beta 80.210(3) _cell_angle_gamma 77.124(2) _cell_formula_units_Z 2 _cell_length_a 14.192(2) _cell_length_b 23.883(4) _cell_length_c 28.136(5) _cell_measurement_reflns_used 9928 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 11.91 _cell_measurement_theta_min 2.18 _cell_volume 9161(3) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_collection 'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL-2019/2 (Sheldrick, 2019)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_detector ; DECTRIS PILATUS3 X 1M(CdTe) pixel array detector ; _diffrn_detector_area_resol_mean 30 _diffrn_detector_type 'CMOS pixel array detector' _diffrn_measured_fraction_theta_full 0.910 _diffrn_measured_fraction_theta_max 0.910 _diffrn_measurement_device_type 'Huber 4-circle diffractometer' _diffrn_measurement_method 'phi rotation' _diffrn_radiation_collimation '0.2 mm sinlge-pinhole' _diffrn_radiation_monochromator 'Si(111) & Si(311)' _diffrn_radiation_probe x-ray _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.41329 _diffrn_reflns_av_R_equivalents 0.1303 _diffrn_reflns_av_unetI/netI 0.1200 _diffrn_reflns_Laue_measured_fraction_full 0.910 _diffrn_reflns_Laue_measured_fraction_max 0.910 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 173823 _diffrn_reflns_point_group_measured_fraction_full 0.910 _diffrn_reflns_point_group_measured_fraction_max 0.910 _diffrn_reflns_theta_full 14.358 _diffrn_reflns_theta_max 14.362 _diffrn_reflns_theta_min 0.662 _diffrn_source synchrotron _diffrn_source_current 103.0 _diffrn_source_power 103.0 _diffrn_source_type 'Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab' _diffrn_source_voltage 1000.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.218 _exptl_absorpt_correction_T_max 0.7438 _exptl_absorpt_correction_T_min 0.5541 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction. wR2(int) was 0.0790 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.7450. The \l/2 correction factor is not present. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.180 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description block _exptl_crystal_F_000 3486 _exptl_crystal_size_max 0.018 _exptl_crystal_size_mid 0.015 _exptl_crystal_size_min 0.007 _refine_diff_density_max 0.429 _refine_diff_density_min -0.312 _refine_diff_density_rms 0.051 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.004 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2616 _refine_ls_number_reflns 30165 _refine_ls_number_restraints 3515 _refine_ls_restrained_S_all 0.972 _refine_ls_R_factor_all 0.1852 _refine_ls_R_factor_gt 0.0918 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1449P)^2^+4.3182P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2525 _refine_ls_wR_factor_ref 0.3132 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12035 _reflns_number_total 30165 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08255a2.cif _cod_data_source_block Rb_1_3 _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_density_meas' value 'not measured' was changed to '?' -- the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_formula_sum 'C186 H270 N6 O25.50 Rb3' _cod_database_code 1573687 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.998 _shelx_estimated_absorpt_t_min 0.996 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N02N-C82 = N02N-C047 = N02N-C040 = N044-C034 = N044-C03F 1.4 with sigma of 0.02 O02X-C03O 1.43 with sigma of 0.02 C83-C82 = C04A-C03I = C04C-C03F = C84-C040 1.54 with sigma of 0.02 O86-C034 2.4 with sigma of 0.02 O2-C84 1.43 with sigma of 0.02 N02N-C040 1.4 with sigma of 0.02 C84-C040 1.54 with sigma of 0.02 C04M-C047 = C86-C03O 1.54 with sigma of 0.02 O00K-C04M = O00K-C86 = O02X-C03O 1.43 with sigma of 0.02 C88-C87 1.54 with sigma of 0.02 N044-C88 1.4 with sigma of 0.02 O02X-C87 1.43 with sigma of 0.02 C87-C03O 2.4 with sigma of 0.02 O02X-C88 2.4 with sigma of 0.02 C88-C03F 2.4 with sigma of 0.02 C84-C040 = C90-C89 = C85-C034 1.54 with sigma of 0.02 O2-C84 = O2-C89 = O86-C90 = O86-C85 1.43 with sigma of 0.02 O2-C040 2.4 with sigma of 0.02 C97-C16 = C25-C16 = C26-C16 1.54 with sigma of 0.02 C95-C70 = C96-C70 = C78-C70 1.54 with sigma of 0.02 C92-C91 = C93-C91 = C94-C91 1.54 with sigma of 0.02 C30-C27 = C27-C1 = C98-C27 1.54 with sigma of 0.02 C30-C27 = C98-C27 = C27-C1 1.54 with sigma of 0.02 C78-C70 = C96-C70 = C95-C70 1.54 with sigma of 0.02 C78A-C70 = C96-C70 = C96A-C70 = C95-C70 = C95A-C70 = C78-C70 1.54 with sigma of 0.02 C93-C91 = C94A-C91 = C94-C91 = C92A-C91 = C92-C91 = C93A-C91 1.54 with sigma of 0.02 C74-C68 = C75A-C68 = C75-C68 = C76A-C68 = C76-C68 = C74A-C68 1.54 with sigma of 0.02 C90-C85 2.4 with sigma of 0.02 C73A-C67 = C73-C67 = C72-C67 = C72A-C67 = C71A-C67 = C71-C67 1.54 with sigma of 0.02 C1-C30 \\sim C30-C98 \\sim C98-C1 with sigma of 0.02 C17-C1 \\sim C17-C1A with sigma of 0.04 C1-C30 \\sim C1A-C30A with sigma of 0.04 C17-C98 \\sim C17-C98A with sigma of 0.04 C30-C98 \\sim C30A-C98A with sigma of 0.04 C17-C30 \\sim C17-C30A with sigma of 0.04 C17-C27 \\sim C17-C27A with sigma of 0.02 C27-C1 \\sim C27A-C1A with sigma of 0.02 C1-C98 \\sim C1A-C98A with sigma of 0.04 C27-C30 \\sim C27A-C30A with sigma of 0.02 C27-C98 \\sim C27A-C98A with sigma of 0.02 C16-C25 \\sim C16-C25A with sigma of 0.02 C16-C97 \\sim C16-C97A with sigma of 0.02 C16-C26 \\sim C16-C26A with sigma of 0.02 C25A-C26A \\sim C26A-C97A \\sim C97A-C25A with sigma of 0.02 C95-C96 \\sim C96-C78 \\sim C78-C95 with sigma of 0.02 C70-C95 \\sim C70-C95A with sigma of 0.02 C78-C70 \\sim C78A-C70 with sigma of 0.02 C70-C96 \\sim C70-C96A with sigma of 0.02 C95A-C96A \\sim C96A-C78A \\sim C78A-C95A with sigma of 0.02 C91-C94 \\sim C91-C94A with sigma of 0.02 C91-C93 \\sim C91-C93A with sigma of 0.02 C91-C92 \\sim C91-C92A with sigma of 0.02 C92-C93 \\sim C93-C94 \\sim C94-C92 with sigma of 0.02 C92A-C93A \\sim C93A-C94A \\sim C94A-C92A with sigma of 0.02 C68-C74 \\sim C68-C74A with sigma of 0.02 C68-C76 \\sim C68-C76A with sigma of 0.02 C68-C75 \\sim C68-C75A with sigma of 0.02 C74A-C75A \\sim C75A-C76A \\sim C76A-C74A with sigma of 0.02 Rb02-O02X \\sim Rb-O02Y with sigma of 0.02 Rb02-O03W \\sim Rb-O03X with sigma of 0.02 Rb02-O86 \\sim Rb-O86A with sigma of 0.02 Rb02-N044 \\sim Rb-N0 with sigma of 0.02 Rb02-O2 \\sim Rb-O2A with sigma of 0.02 Rb02-N02N \\sim Rb-N02O with sigma of 0.02 N044-C85 \\sim N0-C85A with sigma of 0.04 C84-C89 \\sim C84A-C89A with sigma of 0.04 O00A-C04A \\sim O1-C04B with sigma of 0.02 O00A-C83 \\sim O1-C83A with sigma of 0.02 C034-C03F \\sim C1E-C1D with sigma of 0.04 C03F-O03W \\sim C1D-O03X with sigma of 0.04 O00K-C04M \\sim O00L-C04N with sigma of 0.02 O03W-C04A \\sim O03X-C04B with sigma of 0.04 N02N-C040 \\sim N02O-C0 with sigma of 0.02 C040-O2 \\sim C0-O2A with sigma of 0.04 N02N-C047 \\sim N02O-C1C with sigma of 0.02 N02N-C82 \\sim N02O-C82A with sigma of 0.02 O02X-C03O \\sim O02Y-C03P with sigma of 0.02 O02X-C87 \\sim O02Y-C87A with sigma of 0.02 O86-C89 \\sim O86A-C89A with sigma of 0.04 O2-C90 \\sim O2A-C90A with sigma of 0.04 C034-N044 \\sim C1E-N0 with sigma of 0.02 C034-C85 \\sim C1E-C85A with sigma of 0.02 C034-C88 \\sim C1E-C88A with sigma of 0.04 C03F-N044 \\sim C1D-N0 with sigma of 0.02 C03F-C04C \\sim C1D-C1B with sigma of 0.02 C03I-C04C \\sim C99-C1B with sigma of 0.04 O00K-C86 \\sim O00L-C86A with sigma of 0.02 C03O-C87 \\sim C03P-C87A with sigma of 0.04 O03W-O2 \\sim O03X-O2A with sigma of 0.04 Rb02-O00A \\sim Rb-O1 with sigma of 0.02 O00K-O02X \\sim O00L-O02Y with sigma of 0.04 C040-C047 \\sim C0-C1C with sigma of 0.04 O00K-O03W \\sim O00L-O03X with sigma of 0.04 N044-C04C \\sim N0-C1B with sigma of 0.04 O00K-C047 \\sim O00L-C1C with sigma of 0.04 N044-C87 \\sim N0-C87A with sigma of 0.04 O00K-O2 \\sim O00L-O2A with sigma of 0.04 N02N-O03W \\sim N02O-O03X with sigma of 0.04 N02N-C04M \\sim N02O-C04N with sigma of 0.04 N02N-C84 \\sim N02O-C84A with sigma of 0.04 N02N-O2 \\sim N02O-O2A with sigma of 0.04 O02X-O03W \\sim O02Y-O03X with sigma of 0.04 O02X-O86 \\sim O02Y-O86A with sigma of 0.04 O02X-C86 \\sim O02Y-C86A with sigma of 0.04 Rb02-O00K \\sim Rb-O00L with sigma of 0.02 C03I-O03W \\sim C99-O03X with sigma of 0.02 C03I-C04A \\sim C99-C04B with sigma of 0.02 O00K-N02N \\sim O00L-N02O with sigma of 0.04 O00K-C03O \\sim O00L-C03P with sigma of 0.04 C03O-C86 \\sim C03P-C86A with sigma of 0.02 O00K-N044 \\sim O00L-N0 with sigma of 0.04 O00K-O86 \\sim O00L-O86A with sigma of 0.04 O03W-C04C \\sim O03X-C1B with sigma of 0.02 C040-C84 \\sim C0-C84A with sigma of 0.02 N02N-O02X \\sim N02O-O02Y with sigma of 0.04 N044-C88 \\sim N0-C88A with sigma of 0.02 N02N-N044 \\sim N02O-N0 with sigma of 0.04 N02N-C83 \\sim N02O-C83A with sigma of 0.04 N02N-O86 \\sim N02O-O86A with sigma of 0.04 C047-C04M \\sim C1C-C04N with sigma of 0.02 O02X-N044 \\sim O02Y-N0 with sigma of 0.04 C83-C82 \\sim C83A-C82A with sigma of 0.02 O02X-O2 \\sim O02Y-O2A with sigma of 0.04 O02X-C88 \\sim O02Y-C88A with sigma of 0.04 C84-O2 \\sim C84A-O2A with sigma of 0.02 O86-C85 \\sim O86A-C85A with sigma of 0.02 O86-C90 \\sim O86A-C90A with sigma of 0.02 C034-O86 \\sim C1E-O86A with sigma of 0.04 C03F-C88 \\sim C1D-C88A with sigma of 0.04 O2-C89 \\sim O2A-C89A with sigma of 0.02 C88-C87 \\sim C88A-C87A with sigma of 0.02 O03W-N044 \\sim O03X-N0 with sigma of 0.04 O03W-O86 \\sim O03X-O86A with sigma of 0.04 C90-C89 \\sim C90A-C89A with sigma of 0.02 C040-C82 \\sim C0-C82A with sigma of 0.04 N044-O86 \\sim N0-O86A with sigma of 0.04 N044-O2 \\sim N0-O2A with sigma of 0.04 Rb02-C034 \\sim Rb-C1E with sigma of 0.04 Rb02-C03F \\sim Rb-C1D with sigma of 0.04 Rb02-C03I \\sim Rb-C99 with sigma of 0.04 Rb02-C03O \\sim Rb-C03P with sigma of 0.04 Rb02-C040 \\sim Rb-C0 with sigma of 0.04 Rb02-C047 \\sim Rb-C1C with sigma of 0.04 Rb02-C04A \\sim Rb-C04B with sigma of 0.04 C047-C82 \\sim C1C-C82A with sigma of 0.04 Rb02-C04C \\sim Rb-C1B with sigma of 0.04 C04A-C83 \\sim C04B-C83A with sigma of 0.04 Rb02-C04M \\sim Rb-C04N with sigma of 0.04 Rb02-C83 \\sim Rb-C83A with sigma of 0.04 Rb02-C82 \\sim Rb-C82A with sigma of 0.04 Rb02-C84 \\sim Rb-C84A with sigma of 0.04 C04M-C86 \\sim C04N-C86A with sigma of 0.04 Rb02-C85 \\sim Rb-C85A with sigma of 0.04 Rb02-C86 \\sim Rb-C86A with sigma of 0.04 Rb02-C88 \\sim Rb-C88A with sigma of 0.04 Rb02-C87 \\sim Rb-C87A with sigma of 0.04 Rb02-C90 \\sim Rb-C90A with sigma of 0.04 O86-O2 \\sim O86A-O2A with sigma of 0.04 Rb02-C89 \\sim Rb-C89A with sigma of 0.04 C85-C90 \\sim C85A-C90A with sigma of 0.04 O00A-O00K \\sim O1-O00L with sigma of 0.04 O00A-N02N \\sim O1-N02O with sigma of 0.04 O00A-O02X \\sim O1-O02Y with sigma of 0.04 O00A-C03I \\sim O1-C99 with sigma of 0.04 O00A-O03W \\sim O1-O03X with sigma of 0.04 O00A-N044 \\sim O1-N0 with sigma of 0.04 O00A-C82 \\sim O1-C82A with sigma of 0.04 O00A-O86 \\sim O1-O86A with sigma of 0.04 O00A-O2 \\sim O1-O2A with sigma of 0.04 Rb03-N02P \\sim Rb1-N02Q with sigma of 0.02 N02P-N03M \\sim N02Q-N03N with sigma of 0.04 Rb03-N03M \\sim Rb1-N03N with sigma of 0.02 O026-C03R \\sim O0-C1I with sigma of 0.04 C03E-N03M \\sim C1J-N03N with sigma of 0.04 C04J-C77 \\sim C04K-C77A with sigma of 0.04 Rb03-O00J \\sim Rb1-O3 with sigma of 0.02 O00S-N03M \\sim O00T-N03N with sigma of 0.04 O009-C02W \\sim O4-C02X with sigma of 0.02 O009-C032 \\sim O4-C1G with sigma of 0.02 O00J-C02R \\sim O3-C02S with sigma of 0.02 O00J-C03X \\sim O3-C03Y with sigma of 0.02 O00N-C02J \\sim O00O-C02K with sigma of 0.02 O00N-C03E \\sim O00O-C1J with sigma of 0.02 O00S-C03J \\sim O00T-C100 with sigma of 0.02 O00S-C03S \\sim O00T-C1F with sigma of 0.02 O00N-C04E \\sim O00O-C04F with sigma of 0.04 O01S-C03Q \\sim O01T-C1H with sigma of 0.02 O00S-O01S \\sim O00T-O01T with sigma of 0.04 O01S-C03R \\sim O01T-C1I with sigma of 0.02 O01S-C80 \\sim O01T-C80A with sigma of 0.04 O026-C79 \\sim O0-C79A with sigma of 0.02 O026-C80 \\sim O0-C80A with sigma of 0.02 C03T-C04J \\sim C1K-C04K with sigma of 0.04 C02J-C02R \\sim C02K-C02S with sigma of 0.02 N02P-C03T \\sim N02Q-C1K with sigma of 0.02 N02P-C04J \\sim N02Q-C04K with sigma of 0.02 N02P-C77 \\sim N02Q-C77A with sigma of 0.02 Rb03-O026 \\sim Rb1-O0 with sigma of 0.02 C02W-C03T \\sim C02X-C1K with sigma of 0.02 O00S-N02P \\sim O00T-N02Q with sigma of 0.04 C032-C03S \\sim C1G-C1F with sigma of 0.02 C03E-C04E \\sim C1J-C04F with sigma of 0.02 C03J-C04D \\sim C100-C1L with sigma of 0.02 O01S-N02P \\sim O01T-N02Q with sigma of 0.04 N03M-C04D \\sim N03N-C1L with sigma of 0.02 N03M-C04E \\sim N03N-C04F with sigma of 0.02 N03M-C81 \\sim N03N-C81A with sigma of 0.02 O026-N02P \\sim O0-N02Q with sigma of 0.04 C03Q-C81 \\sim C1H-C81A with sigma of 0.02 C03R-C80 \\sim C1I-C80A with sigma of 0.02 C02J-C03E \\sim C02K-C1J with sigma of 0.04 N02P-C79 \\sim N02Q-C79A with sigma of 0.04 C03X-C04J \\sim C03Y-C04K with sigma of 0.02 C02W-C032 \\sim C02X-C1G with sigma of 0.04 Rb03-O009 \\sim Rb1-O4 with sigma of 0.02 C03J-C03S \\sim C100-C1F with sigma of 0.04 C79-C77 \\sim C79A-C77A with sigma of 0.02 C04D-C81 \\sim C1L-C81A with sigma of 0.04 Rb03-O00S \\sim Rb1-O00T with sigma of 0.02 O00N-N03M \\sim O00O-N03N with sigma of 0.04 Rb03-C02J \\sim Rb1-C02K with sigma of 0.04 O00S-O026 \\sim O00T-O0 with sigma of 0.04 Rb03-C02R \\sim Rb1-C02S with sigma of 0.04 O00S-C032 \\sim O00T-C1G with sigma of 0.04 Rb03-C02W \\sim Rb1-C02X with sigma of 0.04 O00S-C04D \\sim O00T-C1L with sigma of 0.04 Rb03-C032 \\sim Rb1-C1G with sigma of 0.04 Rb03-C03E \\sim Rb1-C1J with sigma of 0.04 Rb03-C03J \\sim Rb1-C100 with sigma of 0.04 Rb03-C03Q \\sim Rb1-C1H with sigma of 0.04 O01S-O026 \\sim O01T-O0 with sigma of 0.04 Rb03-C03R \\sim Rb1-C1I with sigma of 0.04 O01S-N03M \\sim O01T-N03N with sigma of 0.04 Rb03-C03S \\sim Rb1-C1F with sigma of 0.04 O01S-C81 \\sim O01T-C81A with sigma of 0.04 Rb03-C03T \\sim Rb1-C1K with sigma of 0.04 Rb03-C03X \\sim Rb1-C03Y with sigma of 0.04 Rb03-C04D \\sim Rb1-C1L with sigma of 0.04 Rb03-C04E \\sim Rb1-C04F with sigma of 0.04 Rb03-C04J \\sim Rb1-C04K with sigma of 0.04 O026-N03M \\sim O0-N03N with sigma of 0.04 Rb03-C79 \\sim Rb1-C79A with sigma of 0.04 O026-C77 \\sim O0-C77A with sigma of 0.04 Rb03-C77 \\sim Rb1-C77A with sigma of 0.04 Rb03-C80 \\sim Rb1-C80A with sigma of 0.04 Rb03-C81 \\sim Rb1-C81A with sigma of 0.04 N02P-C02W \\sim N02Q-C02X with sigma of 0.04 N02P-C03X \\sim N02Q-C03Y with sigma of 0.04 C02R-C03X \\sim C02S-C03Y with sigma of 0.04 O009-O00J \\sim O4-O3 with sigma of 0.04 O009-O00N \\sim O4-O00O with sigma of 0.04 C03J-N03M \\sim C100-N03N with sigma of 0.04 O009-O00S \\sim O4-O00T with sigma of 0.04 N03M-C03Q \\sim N03N-C1H with sigma of 0.04 O009-O01S \\sim O4-O01T with sigma of 0.04 O009-O026 \\sim O4-O0 with sigma of 0.04 O009-N02P \\sim O4-N02Q with sigma of 0.04 O009-N03M \\sim O4-N03N with sigma of 0.04 C03Q-C03R \\sim C1H-C1I with sigma of 0.04 O009-C03S \\sim O4-C1F with sigma of 0.04 O009-C03T \\sim O4-C1K with sigma of 0.04 C03T-C77 \\sim C1K-C77A with sigma of 0.04 C04D-C04E \\sim C1L-C04F with sigma of 0.04 O00J-O00N \\sim O3-O00O with sigma of 0.04 C04E-C81 \\sim C04F-C81A with sigma of 0.04 O00J-O00S \\sim O3-O00T with sigma of 0.04 O00J-O01S \\sim O3-O01T with sigma of 0.04 O00J-O026 \\sim O3-O0 with sigma of 0.04 C79-C80 \\sim C79A-C80A with sigma of 0.04 O00J-C02J \\sim O3-C02K with sigma of 0.04 O00J-N02P \\sim O3-N02Q with sigma of 0.04 O00J-N03M \\sim O3-N03N with sigma of 0.04 O00J-C04J \\sim O3-C04K with sigma of 0.04 O00N-O00S \\sim O00O-O00T with sigma of 0.04 O00N-O01S \\sim O00O-O01T with sigma of 0.04 Rb03-O00N \\sim Rb1-O00O with sigma of 0.02 O00N-O026 \\sim O00O-O0 with sigma of 0.04 Rb03-O01S \\sim Rb1-O01T with sigma of 0.02 O00N-N02P \\sim O00O-N02Q with sigma of 0.04 O00N-C02R \\sim O00O-C02S with sigma of 0.04 Rb01-O00F \\sim Rb2-O00G with sigma of 0.02 Rb01-N00P \\sim Rb2-N00Q with sigma of 0.02 Rb01-O013 \\sim Rb2-O7 with sigma of 0.02 Rb01-N01X \\sim Rb2-N01Y with sigma of 0.02 Rb01-O00B \\sim Rb2-O00C with sigma of 0.02 O00F-O013 \\sim O00G-O7 with sigma of 0.04 Rb01-O006 \\sim Rb2-O8 with sigma of 0.02 C02M-C02O \\sim C02N-C02P with sigma of 0.04 O004-C01Z \\sim O6-C01{ with sigma of 0.02 O00B-N01X \\sim O00C-N01Y with sigma of 0.04 C03H-C03U \\sim C1O-C03V with sigma of 0.04 N00P-N01X \\sim N00Q-N01Y with sigma of 0.04 O006-C029 \\sim O8-C1P with sigma of 0.02 Rb01-O005 \\sim Rb2-O5 with sigma of 0.02 O006-C02Q \\sim O8-C1Q with sigma of 0.02 C01K-C01Z \\sim C01L-C01{ with sigma of 0.04 O00B-C03A \\sim O00C-C03B with sigma of 0.02 O00B-C03G \\sim O00C-C1N with sigma of 0.02 Rb01-O004 \\sim Rb2-O6 with sigma of 0.02 O006-O00F \\sim O8-O00G with sigma of 0.04 C03A-C03G \\sim C03B-C1N with sigma of 0.04 C03K-C049 \\sim C03L-C1T with sigma of 0.04 O005-C02H \\sim O5-C02I with sigma of 0.02 O006-C02O \\sim O8-C02P with sigma of 0.04 O004-C01K \\sim O6-C01L with sigma of 0.02 O006-O013 \\sim O8-O7 with sigma of 0.04 N00P-C02F \\sim N00Q-C02G with sigma of 0.02 N00P-C02M \\sim N00Q-C02N with sigma of 0.02 O00B-N00P \\sim O00C-N00Q with sigma of 0.04 N00P-C02O \\sim N00Q-C02P with sigma of 0.02 O00B-C03K \\sim O00C-C03L with sigma of 0.04 O00F-N01X \\sim O00G-N01Y with sigma of 0.04 O013-C03H \\sim O7-C1O with sigma of 0.02 O013-C03U \\sim O7-C03V with sigma of 0.02 N00P-C029 \\sim N00Q-C1P with sigma of 0.04 C01K-C02E \\sim C01L-C1R with sigma of 0.02 N01X-C03K \\sim N01Y-C03L with sigma of 0.02 N01X-C042 \\sim N01Y-C1S with sigma of 0.02 O013-N01X \\sim O7-N01Y with sigma of 0.04 N01X-C049 \\sim N01Y-C1T with sigma of 0.02 O005-C030 \\sim O5-C1M with sigma of 0.02 C01Z-C02F \\sim C01{-C02G with sigma of 0.02 N01X-C03D \\sim N01Y-C101 with sigma of 0.04 C029-C02O \\sim C1P-C02P with sigma of 0.02 C02F-C02M \\sim C02G-C02N with sigma of 0.04 C02H-C02M \\sim C02I-C02N with sigma of 0.02 C02Q-C03G \\sim C1Q-C1N with sigma of 0.02 C030-C03H \\sim C1M-C1O with sigma of 0.02 O013-C042 \\sim O7-C1S with sigma of 0.04 O00F-C02E \\sim O00G-C1R with sigma of 0.02 O006-O00B \\sim O8-O00C with sigma of 0.04 O00F-C03D \\sim O00G-C101 with sigma of 0.02 O006-N00P \\sim O8-N00Q with sigma of 0.04 O006-N01X \\sim O8-N01Y with sigma of 0.04 C03D-C049 \\sim C101-C1T with sigma of 0.02 O006-C03G \\sim O8-C1N with sigma of 0.04 C03U-C042 \\sim C03V-C1S with sigma of 0.02 O00B-O00F \\sim O00C-O00G with sigma of 0.04 O00B-O013 \\sim O00C-O7 with sigma of 0.04 O00B-C02Q \\sim O00C-C1Q with sigma of 0.04 Rb01-C01K \\sim Rb2-C01L with sigma of 0.04 Rb01-C01Z \\sim Rb2-C01{ with sigma of 0.04 Rb01-C029 \\sim Rb2-C1P with sigma of 0.04 Rb01-C02E \\sim Rb2-C1R with sigma of 0.04 Rb01-C02F \\sim Rb2-C02G with sigma of 0.04 O00F-N00P \\sim O00G-N00Q with sigma of 0.04 Rb01-C02H \\sim Rb2-C02I with sigma of 0.04 O00F-C01K \\sim O00G-C01L with sigma of 0.04 Rb01-C02M \\sim Rb2-C02N with sigma of 0.04 O00F-C049 \\sim O00G-C1T with sigma of 0.04 Rb01-C02O \\sim Rb2-C02P with sigma of 0.04 Rb01-C02Q \\sim Rb2-C1Q with sigma of 0.04 Rb01-C030 \\sim Rb2-C1M with sigma of 0.04 Rb01-C03A \\sim Rb2-C03B with sigma of 0.04 N00P-O013 \\sim N00Q-O7 with sigma of 0.04 Rb01-C03D \\sim Rb2-C101 with sigma of 0.04 N00P-C01Z \\sim N00Q-C01{ with sigma of 0.04 Rb01-C03G \\sim Rb2-C1N with sigma of 0.04 N00P-C02H \\sim N00Q-C02I with sigma of 0.04 Rb01-C03H \\sim Rb2-C1O with sigma of 0.04 Rb01-C03K \\sim Rb2-C03L with sigma of 0.04 Rb01-C03U \\sim Rb2-C03V with sigma of 0.04 Rb01-C042 \\sim Rb2-C1S with sigma of 0.04 Rb01-C049 \\sim Rb2-C1T with sigma of 0.04 O013-C030 \\sim O7-C1M with sigma of 0.04 N01X-C03A \\sim N01Y-C03B with sigma of 0.04 N01X-C03U \\sim N01Y-C03V with sigma of 0.04 O004-O005 \\sim O6-O5 with sigma of 0.04 O004-O006 \\sim O6-O8 with sigma of 0.04 O004-O00B \\sim O6-O00C with sigma of 0.04 O004-O00F \\sim O6-O00G with sigma of 0.04 O004-N00P \\sim O6-N00Q with sigma of 0.04 O004-O013 \\sim O6-O7 with sigma of 0.04 C029-C02Q \\sim C1P-C1Q with sigma of 0.04 O004-N01X \\sim O6-N01Y with sigma of 0.04 C02E-C03D \\sim C1R-C101 with sigma of 0.04 O004-C02E \\sim O6-C1R with sigma of 0.04 C02F-C02O \\sim C02G-C02P with sigma of 0.04 O004-C02F \\sim O6-C02G with sigma of 0.04 C02H-C030 \\sim C02I-C1M with sigma of 0.04 O005-O006 \\sim O5-O8 with sigma of 0.04 O005-O00B \\sim O5-O00C with sigma of 0.04 O005-O00F \\sim O5-O00G with sigma of 0.04 O005-N00P \\sim O5-N00Q with sigma of 0.04 O005-O013 \\sim O5-O7 with sigma of 0.04 O005-N01X \\sim O5-N01Y with sigma of 0.04 C03K-C042 \\sim C03L-C1S with sigma of 0.04 O005-C02M \\sim O5-C02N with sigma of 0.04 O005-C03H \\sim O5-C1O with sigma of 0.04 C042-C049 \\sim C1S-C1T with sigma of 0.04 C03A-C03K \\sim C03B-C03L with sigma of 0.02 C37-C41 \\sim C37-C41A with sigma of 0.02 C37-C43 \\sim C37-C43A with sigma of 0.02 C37-C42 \\sim C37-C42A with sigma of 0.02 C41A-C42A \\sim C42A-C43A \\sim C43A-C41A with sigma of 0.02 C67-C73 \\sim C67-C73A with sigma of 0.02 C67-C71 \\sim C67-C71A with sigma of 0.02 C67-C72 \\sim C67-C72A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C27 \\sim C1 \\sim C30 \\sim C98 \\sim C30A \\sim C27A \\sim C98A \\sim C1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C16 \\sim C25 \\sim C26 \\sim C97 \\sim C26A \\sim C25A \\sim C97A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C47 \\sim C52 \\sim C66 \\sim C53 \\sim C60 \\sim C61 \\sim C78 \\sim C70 \\sim C95 \\sim C96 \\sim C78A \\sim C96A \\sim C95A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C64 \\sim C65 \\sim C69 \\sim C91 \\sim C94 \\sim C93 \\sim C92 \\sim C93A \\sim C94A \\sim C92A \\sim C014 \\sim C58 \\sim C59: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C68 \\sim C74 \\sim C75 \\sim C76 \\sim C76A \\sim C74A \\sim C75A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C03I \\sim O2 \\sim O00A \\sim O00K \\sim O03W \\sim O86 \\sim N02N \\sim N044 \\sim C84 \\sim C89 \\sim C03O \\sim C87 \\sim C04A \\sim C83 \\sim C04M \\sim C86 \\sim C04C \\sim C85 \\sim C90 \\sim C040 \\sim C047 \\sim C82 \\sim C88 \\sim C034 \\sim C03F \\sim C1B \\sim O03X \\sim C99 \\sim O2A \\sim O02Y \\sim O1 \\sim O00L \\sim O86A \\sim N02O \\sim N0 \\sim C04B \\sim C1D \\sim C84A \\sim C89A \\sim C03P \\sim C87A \\sim C83A \\sim C04N \\sim C86A \\sim C85A \\sim C90A \\sim C0 \\sim C1C \\sim C82A \\sim C1E \\sim C88A \\sim O02X: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C03T \\sim O009 \\sim O00J \\sim O00N \\sim O00S \\sim O01S \\sim O026 \\sim N02P \\sim N03M \\sim C02W \\sim C032 \\sim C02R \\sim C03X \\sim C02J \\sim C03E \\sim C03J \\sim C03S \\sim C03Q \\sim C03R \\sim C79 \\sim C80 \\sim C04J \\sim C77 \\sim C04D \\sim C04E \\sim C81 \\sim C1K \\sim C04F \\sim N03N \\sim C1J \\sim C1L \\sim C81A \\sim O00O \\sim O00T \\sim O3 \\sim O0 \\sim O4 \\sim O01T \\sim N02Q \\sim C100 \\sim C1H \\sim C02K \\sim C1F \\sim C02S \\sim C03Y \\sim C79A \\sim C80A \\sim C02X \\sim C1G \\sim C1I \\sim C04K \\sim C77A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C03A \\sim O004 \\sim O005 \\sim O006 \\sim O00B \\sim O00F \\sim N00P \\sim O013 \\sim N01X \\sim C01K \\sim C01Z \\sim C02H \\sim C030 \\sim C029 \\sim C02Q \\sim C03G \\sim C02E \\sim C03D \\sim C02F \\sim C02M \\sim C02O \\sim C03H \\sim C03U \\sim C03K \\sim C042 \\sim C049 \\sim C03B \\sim C101 \\sim O00G \\sim C1T \\sim C1R \\sim N01Y \\sim O5 \\sim O00C \\sim O6 \\sim O7 \\sim O8 \\sim N00Q \\sim C01L \\sim C03L \\sim C1S \\sim C02I \\sim C1M \\sim C1N \\sim C01{ \\sim C1O \\sim C03V \\sim C1P \\sim C1Q \\sim C02G \\sim C02N \\sim C02P: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C37 \\sim C41 \\sim C42 \\sim C43 \\sim C42A \\sim C43A \\sim C41A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C67 \\sim C71 \\sim C72 \\sim C73 \\sim C72A \\sim C71A \\sim C73A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 4. Others Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27A)=Sof(C98A)=Sof(H98D)= Sof(H98E)=Sof(H98F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1) Sof(C27)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C30)=Sof(H30A)=Sof(H30B)= Sof(H30C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1) Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25A)=Sof(H25D)=Sof(H25E)= Sof(H25F)=Sof(C97A)=Sof(H97D)=Sof(H97E)=Sof(H97F)=1-FVAR(2) Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)= Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=FVAR(2) Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C96A)=Sof(H96D)=Sof(H96E)= Sof(H96F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(3) Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)= Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(3) Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(H94D)=Sof(H94E)= Sof(H94F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=1-FVAR(4) Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)= Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=FVAR(4) Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C74A)=Sof(H74D)=Sof(H74E)= Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(5) Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)= Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(5) Sof(O03X)=Sof(Rb)=Sof(O2A)=Sof(O02Y)=Sof(O1)=Sof(O00L)=Sof(O86A)=Sof(N02O)= Sof(N0)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C03P)= Sof(H6)=Sof(HG)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C04B)=Sof(H04U)=Sof(H04V)= Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C04N)=Sof(H04W)=Sof(H04X)=Sof(C86A)= Sof(H86C)=Sof(H86D)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)= Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C0)=Sof(H0A)= Sof(H0B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C1D)= Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C88A)=Sof(H88C)=Sof(H88D)= 1-FVAR(6) Sof(Rb02)=Sof(O00A)=Sof(O00K)=Sof(N02N)=Sof(O02X)=Sof(C034)=Sof(H03O)= Sof(H03P)=Sof(C03F)=Sof(H03Q)=Sof(H03R)=Sof(C03I)=Sof(H03S)=Sof(H03T)= Sof(C03O)=Sof(H03U)=Sof(H03V)=Sof(O03W)=Sof(C040)=Sof(H04E)=Sof(H04F)= Sof(N044)=Sof(C047)=Sof(H04G)=Sof(H04H)=Sof(C04A)=Sof(H04I)=Sof(H04J)= Sof(C04C)=Sof(H04K)=Sof(H04L)=Sof(C04M)=Sof(H04M)=Sof(H04N)=Sof(C83)=Sof(H83A)= Sof(H83B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(O86)= Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(O2)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C88)= Sof(H88A)=Sof(H88B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C90)=Sof(H90A)=Sof(H90B)= Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(6) Sof(C04F)=Sof(H04Y)=Sof(HH)=Sof(Rb1)=Sof(O00T)=Sof(O3)=Sof(O0)=Sof(O4)= Sof(O01T)=Sof(O00O)=Sof(N02Q)=Sof(N03N)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C1F)= Sof(H1FA)=Sof(H1FB)=Sof(C02S)=Sof(H02U)=Sof(H02V)=Sof(C03Y)=Sof(H8)=Sof(HI)= Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C02X)= Sof(H02W)=Sof(H02X)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)= Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C02K)=Sof(H02Y)=Sof(HJ)=Sof(C1J)=Sof(H1JA)= Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C04K)=Sof(H04Z)=Sof(HK)=Sof(C77A)= Sof(H77C)=Sof(H77D)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C81A)=Sof(H81C)=Sof(H81D)= 1-FVAR(7) Sof(Rb03)=Sof(O009)=Sof(O00J)=Sof(O00N)=Sof(O00S)=Sof(O01S)=Sof(O026)= Sof(C02J)=Sof(H02O)=Sof(H02P)=Sof(N02P)=Sof(C02R)=Sof(H02Q)=Sof(H02R)= Sof(C02W)=Sof(H02S)=Sof(H02T)=Sof(C032)=Sof(H03W)=Sof(H03X)=Sof(C03E)= Sof(H03Y)=Sof(H)=Sof(C03J)=Sof(H03Z)=Sof(HA)=Sof(N03M)=Sof(C03Q)=Sof(H03)= Sof(HB)=Sof(C03R)=Sof(H1)=Sof(HC)=Sof(C03S)=Sof(H2)=Sof(HD)=Sof(C03T)=Sof(H4)= Sof(HE)=Sof(C03X)=Sof(H5)=Sof(HF)=Sof(C04D)=Sof(H04O)=Sof(H04P)=Sof(C04E)= Sof(H04Q)=Sof(H04R)=Sof(C04J)=Sof(H04S)=Sof(H04T)=Sof(C79)=Sof(H79A)=Sof(H79B)= Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)= Sof(H81B)=FVAR(7) Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(Rb2)=Sof(O5)=Sof(O00C)=Sof(O6)=Sof(O7)= Sof(O8)=Sof(O00G)=Sof(N00Q)=Sof(N01Y)=Sof(C02I)=Sof(H02Z)=Sof(HL)=Sof(C1M)= Sof(H1MA)=Sof(H1MB)=Sof(C03B)=Sof(H9)=Sof(HM)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)= Sof(C01L)=Sof(H01G)=Sof(H01H)=Sof(C01{)=Sof(H01I)=Sof(H01J)=Sof(C1O)=Sof(H1OA)= Sof(H1OB)=Sof(C03V)=Sof(H11)=Sof(HN)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)= Sof(H1QA)=Sof(H1QB)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(C02G)=Sof(H02)=Sof(HO)= Sof(C02N)=Sof(H12)=Sof(HP)=Sof(C02P)=Sof(H14)=Sof(HQ)=Sof(C03L)=Sof(H15)= Sof(HR)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=1-FVAR(8) Sof(Rb01)=Sof(O004)=Sof(O005)=Sof(O006)=Sof(O00B)=Sof(O00F)=Sof(N00P)= Sof(O013)=Sof(C01K)=Sof(H01C)=Sof(H01D)=Sof(N01X)=Sof(C01Z)=Sof(H01E)= Sof(H01F)=Sof(C029)=Sof(H02A)=Sof(H02B)=Sof(C02E)=Sof(H02C)=Sof(H02D)= Sof(C02F)=Sof(H02E)=Sof(H02F)=Sof(C02H)=Sof(H02G)=Sof(H02H)=Sof(C02M)= Sof(H02I)=Sof(H02J)=Sof(C02O)=Sof(H02K)=Sof(H02L)=Sof(C02Q)=Sof(H02M)= Sof(H02N)=Sof(C030)=Sof(H03A)=Sof(H03B)=Sof(C03A)=Sof(H03C)=Sof(H03D)= Sof(C03D)=Sof(H03E)=Sof(H03F)=Sof(C03G)=Sof(H03G)=Sof(H03H)=Sof(C03H)= Sof(H03I)=Sof(H03J)=Sof(C03K)=Sof(H03K)=Sof(H03L)=Sof(C03U)=Sof(H03M)= Sof(H03N)=Sof(C042)=Sof(H04A)=Sof(H04B)=Sof(C049)=Sof(H04C)=Sof(H04D)=FVAR(8) Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)= Sof(H43F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(9) Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)= Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(9) Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C71A)=Sof(H71D)=Sof(H71E)= Sof(H71F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(10) Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)= Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(10) 5.a Secondary CH2 refined with riding coordinates: C01K(H01C,H01D), C01Z(H01E,H01F), C029(H02A,H02B), C02E(H02C,H02D), C02F(H02E, H02F), C02H(H02G,H02H), C02J(H02O,H02P), C02M(H02I,H02J), C02O(H02K,H02L), C02Q(H02M,H02N), C02R(H02Q,H02R), C02W(H02S,H02T), C030(H03A,H03B), C032(H03W, H03X), C034(H03O,H03P), C03A(H03C,H03D), C03D(H03E,H03F), C03E(H03Y,H), C03F(H03Q,H03R), C03G(H03G,H03H), C03H(H03I,H03J), C03I(H03S,H03T), C03J(H03Z, HA), C03K(H03K,H03L), C03O(H03U,H03V), C03Q(H03,HB), C03R(H1,HC), C03S(H2,HD), C03T(H4,HE), C03U(H03M,H03N), C03X(H5,HF), C040(H04E,H04F), C042(H04A,H04B), C047(H04G,H04H), C049(H04C,H04D), C04A(H04I,H04J), C04C(H04K,H04L), C04D(H04O, H04P), C04E(H04Q,H04R), C04J(H04S,H04T), C04M(H04M,H04N), C79(H79A,H79B), C83(H83A,H83B), C77(H77A,H77B), C80(H80A,H80B), C82(H82A,H82B), C84(H84A,H84B), C81(H81A,H81B), C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C87(H87A, H87B), C90(H90A,H90B), C89(H89A,H89B), C84A(H84C,H84D), C89A(H89C,H89D), C03P(H6,HG), C87A(H87C,H87D), C04B(H04U,H04V), C83A(H83C,H83D), C04N(H04W, H04X), C86A(H86C,H86D), C99(H99A,H99B), C1B(H1BA,H1BB), C85A(H85C,H85D), C90A(H90C,H90D), C0(H0A,H0B), C1C(H1CA,H1CB), C82A(H82C,H82D), C1D(H1DA,H1DB), C1E(H1EA,H1EB), C88A(H88C,H88D), C04F(H04Y,HH), C100(H10A,H10B), C1F(H1FA, H1FB), C02S(H02U,H02V), C03Y(H8,HI), C79A(H79C,H79D), C80A(H80C,H80D), C02X(H02W,H02X), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C02K(H02Y,HJ), C1J(H1JA,H1JB), C1K(H1KA,H1KB), C04K(H04Z,HK), C77A(H77C,H77D), C1L(H1LA, H1LB), C81A(H81C,H81D), C101(H10C,H10D), C02I(H02Z,HL), C1M(H1MA,H1MB), C03B(H9,HM), C1N(H1NA,H1NB), C01L(H01G,H01H), C01{(H01I,H01J), C1O(H1OA,H1OB), C03V(H11,HN), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB), C02G(H02,HO), C02N(H12,HP), C02P(H14,HQ), C03L(H15,HR), C1S(H1SA,H1SB), C1T(H1TA,H1TB) 5.b Me refined with riding coordinates: C1(H1A,H1B,H1C), C94(H94A,H94B,H94C), C93(H93A,H93B,H93C), C96(H96A,H96B, H96C), C92(H92A,H92B,H92C), C30A(H30D,H30E,H30F), C26A(H26D,H26E,H26F), C96A(H96D,H96E,H96F), C95A(H95D,H95E,H95F), C94A(H94D,H94E,H94F), C92A(H92D, H92E,H92F), C76A(H76D,H76E,H76F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F) 5.c Aromatic/amide H refined with riding coordinates: C00C(H00C), C00U(H00U), C00Y(H00Y), C015(H015), C016(H016), C01A(H01A), C01B(H01B), C19(H19), C48(H48), C13(H13), C58(H58), C21(H21), C24(H24), C54(H54), C59(H59), C49(H49), C50(H50), C64(H64), C3(H3), C7(H7), C10(H10), C55(H55), C52(H52), C56(H56), C51(H51), C53(H53), C65(H65), C60(H60), C61(H61), C57(H57) 5.d Idealised Me refined as rotating group: C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C41(H41A,H41B, H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C71(H71A,H71B,H71C), C25(H25A, H25B,H25C), C26(H26A,H26B,H26C), C72(H72A,H72B,H72C), C78(H78A,H78B,H78C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C73(H73A,H73B,H73C), C76(H76A,H76B, H76C), C30(H30A,H30B,H30C), C97(H97A,H97B,H97C), C95(H95A,H95B,H95C), C98(H98A, H98B,H98C), C98A(H98D,H98E,H98F), C1A(H1AA,H1AB,H1AC), C25A(H25D,H25E,H25F), C97A(H97D,H97E,H97F), C78A(H78D,H78E,H78F), C93A(H93D,H93E,H93F), C42A(H42D, H42E,H42F), C43A(H43D,H43E,H43F), C41A(H41D,H41E,H41F), C72A(H72D,H72E,H72F), C71A(H71D,H71E,H71F), C73A(H73D,H73E,H73F) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 3a_a.res in P-1 3a.res created by SHELXL-2019/2 at 13:17:16 on 06-Dec-2022 REM Old TITL 3a in P-1 REM SHELXT solution in P-1 REM R1 0.340, Rweak 0.105, Alpha 0.154, Orientation as input REM Formula found by SHELXT: C132 N24 O10 Rb3 CELL 0.41329 14.1919 23.8826 28.1364 88.137 80.21 77.124 ZERR 2 0.0022 0.0038 0.0045 0.002 0.002 0.002 LATT 1 SFAC C H N O Rb DISP C -0.0001 0.0005 5.1109 DISP H 0 0 0.5975 DISP N 0.0005 0.001 7.133 DISP O 0.0017 0.0018 10.0432 DISP Rb 0.2624 1.1839 2853.0352 UNIT 372 540 12 51 6 DFIX 1.4 N02N C82 N02N C047 N02N C040 N044 C034 N044 C03F DFIX 1.43 O02X C03O DFIX 1.54 C83 C82 C04A C03I C04C C03F C84 C040 DFIX 2.4 O86 C034 DFIX 1.43 O2 C84 DFIX 1.4 N02N C040 DFIX 1.54 C84 C040 DFIX 1.54 C04M C047 C86 C03O DFIX 1.43 O00K C04M O00K C86 O02X C03O DFIX 1.54 C88 C87 DFIX 1.4 N044 C88 DFIX 1.43 O02X C87 DFIX 2.4 C87 C03O DFIX 2.4 O02X C88 DFIX 2.4 C88 C03F DFIX 1.54 C84 C040 C90 C89 C85 C034 DFIX 1.43 O2 C84 O2 C89 O86 C90 O86 C85 DFIX 2.4 O2 C040 DFIX 1.54 C97 C16 C25 C16 C26 C16 DFIX 1.54 C95 C70 C96 C70 C78 C70 DFIX 1.54 C92 C91 C93 C91 C94 C91 DFIX 1.54 C30 C27 C27 C1 C98 C27 SADI C1 C30 C30 C98 C98 C1 DFIX 1.54 C30 C27 C98 C27 C27 C1 SADI 0.04 C17 C1 C17 C1A SADI 0.04 C1 C30 C1A C30A SADI 0.04 C17 C98 C17 C98A SADI 0.04 C30 C98 C30A C98A SADI 0.04 C17 C30 C17 C30A SADI C17 C27 C17 C27A SADI C27 C1 C27A C1A SADI 0.04 C1 C98 C1A C98A SADI C27 C30 C27A C30A SADI C27 C98 C27A C98A SIMU 0.01 0.02 2 C27 C1 C30 C98 C30A C27A C98A C1A SADI C16 C25 C16 C25A SADI C16 C97 C16 C97A SADI C16 C26 C16 C26A SADI C25A C26A C26A C97A C97A C25A SIMU 0.01 0.02 2 C16 C25 C26 C97 C26A C25A C97A DFIX 1.54 C78 C70 C96 C70 C95 C70 SADI C95 C96 C96 C78 C78 C95 DFIX 1.54 C78A C70 C96 C70 C96A C70 C95 C70 C95A C70 C78 C70 SADI C70 C95 C70 C95A SADI C78 C70 C78A C70 SADI C70 C96 C70 C96A SADI C95A C96A C96A C78A C78A C95A SIMU 0.01 0.02 2 C47 C52 C66 C53 C60 C61 C78 C70 C95 C96 C78A C96A C95A SADI C91 C94 C91 C94A SADI C91 C93 C91 C93A DFIX 1.54 C93 C91 C94A C91 C94 C91 C92A C91 C92 C91 C93A C91 SADI C91 C92 C91 C92A SADI C92 C93 C93 C94 C94 C92 SADI C92A C93A C93A C94A C94A C92A SIMU 0.01 0.02 2 C64 C65 C69 C91 C94 C93 C92 C93A C94A C92A C014 C58 C59 SADI C68 C74 C68 C74A SADI C68 C76 C68 C76A DFIX 1.54 C74 C68 C75A C68 C75 C68 C76A C68 C76 C68 C74A C68 SADI C68 C75 C68 C75A SIMU 0.01 0.02 2 C68 C74 C75 C76 C76A C74A C75A SADI C74A C75A C75A C76A C76A C74A DFIX 2.4 C90 C85 SADI Rb02 O02X Rb O02Y SADI Rb02 O03W Rb O03X SADI Rb02 O86 Rb O86A SADI Rb02 N044 Rb N0 SADI Rb02 O2 Rb O2A SADI Rb02 N02N Rb N02O SADI 0.04 N044 C85 N0 C85A SADI 0.04 C84 C89 C84A C89A SADI O00A C04A O1 C04B SADI O00A C83 O1 C83A SADI 0.04 C034 C03F C1E C1D SADI 0.04 C03F O03W C1D O03X SADI O00K C04M O00L C04N SADI 0.04 O03W C04A O03X C04B SADI N02N C040 N02O C0 SADI 0.04 C040 O2 C0 O2A SADI N02N C047 N02O C1C SADI N02N C82 N02O C82A SADI O02X C03O O02Y C03P SADI O02X C87 O02Y C87A SADI 0.04 O86 C89 O86A C89A SADI 0.04 O2 C90 O2A C90A SADI C034 N044 C1E N0 SADI C034 C85 C1E C85A SADI 0.04 C034 C88 C1E C88A SADI C03F N044 C1D N0 SADI C03F C04C C1D C1B SADI 0.04 C03I C04C C99 C1B SADI O00K C86 O00L C86A SADI 0.04 C03O C87 C03P C87A SADI 0.04 O03W O2 O03X O2A SADI Rb02 O00A Rb O1 SADI 0.04 O00K O02X O00L O02Y SADI 0.04 C040 C047 C0 C1C SADI 0.04 O00K O03W O00L O03X SADI 0.04 N044 C04C N0 C1B SADI 0.04 O00K C047 O00L C1C SADI 0.04 N044 C87 N0 C87A SADI 0.04 O00K O2 O00L O2A SADI 0.04 N02N O03W N02O O03X SADI 0.04 N02N C04M N02O C04N SADI 0.04 N02N C84 N02O C84A SADI 0.04 N02N O2 N02O O2A SADI 0.04 O02X O03W O02Y O03X SADI 0.04 O02X O86 O02Y O86A SADI 0.04 O02X C86 O02Y C86A SADI Rb02 O00K Rb O00L SADI C03I O03W C99 O03X SADI C03I C04A C99 C04B SADI 0.04 O00K N02N O00L N02O SADI 0.04 O00K C03O O00L C03P SADI C03O C86 C03P C86A SADI 0.04 O00K N044 O00L N0 SADI 0.04 O00K O86 O00L O86A SADI O03W C04C O03X C1B SADI C040 C84 C0 C84A SADI 0.04 N02N O02X N02O O02Y SADI N044 C88 N0 C88A SADI 0.04 N02N N044 N02O N0 SADI 0.04 N02N C83 N02O C83A SADI 0.04 N02N O86 N02O O86A SADI C047 C04M C1C C04N SADI 0.04 O02X N044 O02Y N0 SADI C83 C82 C83A C82A SADI 0.04 O02X O2 O02Y O2A SADI 0.04 O02X C88 O02Y C88A SADI C84 O2 C84A O2A SADI O86 C85 O86A C85A SADI O86 C90 O86A C90A SADI 0.04 C034 O86 C1E O86A SADI 0.04 C03F C88 C1D C88A SADI O2 C89 O2A C89A SADI C88 C87 C88A C87A SADI 0.04 O03W N044 O03X N0 SADI 0.04 O03W O86 O03X O86A SADI C90 C89 C90A C89A SADI 0.04 C040 C82 C0 C82A SADI 0.04 N044 O86 N0 O86A SADI 0.04 N044 O2 N0 O2A SADI 0.04 Rb02 C034 Rb C1E SADI 0.04 Rb02 C03F Rb C1D SADI 0.04 Rb02 C03I Rb C99 SADI 0.04 Rb02 C03O Rb C03P SADI 0.04 Rb02 C040 Rb C0 SADI 0.04 Rb02 C047 Rb C1C SADI 0.04 Rb02 C04A Rb C04B SADI 0.04 C047 C82 C1C C82A SADI 0.04 Rb02 C04C Rb C1B SADI 0.04 C04A C83 C04B C83A SADI 0.04 Rb02 C04M Rb C04N SADI 0.04 Rb02 C83 Rb C83A SADI 0.04 Rb02 C82 Rb C82A SADI 0.04 Rb02 C84 Rb C84A SADI 0.04 C04M C86 C04N C86A SADI 0.04 Rb02 C85 Rb C85A SADI 0.04 Rb02 C86 Rb C86A SADI 0.04 Rb02 C88 Rb C88A SADI 0.04 Rb02 C87 Rb C87A SADI 0.04 Rb02 C90 Rb C90A SADI 0.04 O86 O2 O86A O2A SADI 0.04 Rb02 C89 Rb C89A SADI 0.04 C85 C90 C85A C90A SADI 0.04 O00A O00K O1 O00L SADI 0.04 O00A N02N O1 N02O SADI 0.04 O00A O02X O1 O02Y SADI 0.04 O00A C03I O1 C99 SADI 0.04 O00A O03W O1 O03X SADI 0.04 O00A N044 O1 N0 SADI 0.04 O00A C82 O1 C82A SADI 0.04 O00A O86 O1 O86A SADI 0.04 O00A O2 O1 O2A SIMU 0.01 0.02 2 C03I O2 O00A O00K O03W O86 N02N N044 C84 C89 C03O C87 C04A = C83 C04M C86 C04C C85 C90 C040 C047 C82 C88 C034 C03F C1B O03X C99 O2A O02Y = O1 O00L O86A N02O N0 C04B C1D C84A C89A C03P C87A C83A C04N C86A C85A C90A = C0 C1C C82A C1E C88A O02X SADI Rb03 N02P Rb1 N02Q SADI 0.04 N02P N03M N02Q N03N SADI Rb03 N03M Rb1 N03N SADI 0.04 O026 C03R O0 C1I SADI 0.04 C03E N03M C1J N03N SADI 0.04 C04J C77 C04K C77A SADI Rb03 O00J Rb1 O3 SADI 0.04 O00S N03M O00T N03N SADI O009 C02W O4 C02X SADI O009 C032 O4 C1G SADI O00J C02R O3 C02S SADI O00J C03X O3 C03Y SADI O00N C02J O00O C02K SADI O00N C03E O00O C1J SADI O00S C03J O00T C100 SADI O00S C03S O00T C1F SADI 0.04 O00N C04E O00O C04F SADI O01S C03Q O01T C1H SADI 0.04 O00S O01S O00T O01T SADI O01S C03R O01T C1I SADI 0.04 O01S C80 O01T C80A SADI O026 C79 O0 C79A SADI O026 C80 O0 C80A SADI 0.04 C03T C04J C1K C04K SADI C02J C02R C02K C02S SADI N02P C03T N02Q C1K SADI N02P C04J N02Q C04K SADI N02P C77 N02Q C77A SADI Rb03 O026 Rb1 O0 SADI C02W C03T C02X C1K SADI 0.04 O00S N02P O00T N02Q SADI C032 C03S C1G C1F SADI C03E C04E C1J C04F SADI C03J C04D C100 C1L SADI 0.04 O01S N02P O01T N02Q SADI N03M C04D N03N C1L SADI N03M C04E N03N C04F SADI N03M C81 N03N C81A SADI 0.04 O026 N02P O0 N02Q SADI C03Q C81 C1H C81A SADI C03R C80 C1I C80A SADI 0.04 C02J C03E C02K C1J SADI 0.04 N02P C79 N02Q C79A SADI C03X C04J C03Y C04K SADI 0.04 C02W C032 C02X C1G SADI Rb03 O009 Rb1 O4 SADI 0.04 C03J C03S C100 C1F SADI C79 C77 C79A C77A SADI 0.04 C04D C81 C1L C81A SADI Rb03 O00S Rb1 O00T SADI 0.04 O00N N03M O00O N03N SADI 0.04 Rb03 C02J Rb1 C02K SADI 0.04 O00S O026 O00T O0 SADI 0.04 Rb03 C02R Rb1 C02S SADI 0.04 O00S C032 O00T C1G SADI 0.04 Rb03 C02W Rb1 C02X SADI 0.04 O00S C04D O00T C1L SADI 0.04 Rb03 C032 Rb1 C1G SADI 0.04 Rb03 C03E Rb1 C1J SADI 0.04 Rb03 C03J Rb1 C100 SADI 0.04 Rb03 C03Q Rb1 C1H SADI 0.04 O01S O026 O01T O0 SADI 0.04 Rb03 C03R Rb1 C1I SADI 0.04 O01S N03M O01T N03N SADI 0.04 Rb03 C03S Rb1 C1F SADI 0.04 O01S C81 O01T C81A SADI 0.04 Rb03 C03T Rb1 C1K SADI 0.04 Rb03 C03X Rb1 C03Y SADI 0.04 Rb03 C04D Rb1 C1L SADI 0.04 Rb03 C04E Rb1 C04F SADI 0.04 Rb03 C04J Rb1 C04K SADI 0.04 O026 N03M O0 N03N SADI 0.04 Rb03 C79 Rb1 C79A SADI 0.04 O026 C77 O0 C77A SADI 0.04 Rb03 C77 Rb1 C77A SADI 0.04 Rb03 C80 Rb1 C80A SADI 0.04 Rb03 C81 Rb1 C81A SADI 0.04 N02P C02W N02Q C02X SADI 0.04 N02P C03X N02Q C03Y SADI 0.04 C02R C03X C02S C03Y SADI 0.04 O009 O00J O4 O3 SADI 0.04 O009 O00N O4 O00O SADI 0.04 C03J N03M C100 N03N SADI 0.04 O009 O00S O4 O00T SADI 0.04 N03M C03Q N03N C1H SADI 0.04 O009 O01S O4 O01T SADI 0.04 O009 O026 O4 O0 SADI 0.04 O009 N02P O4 N02Q SADI 0.04 O009 N03M O4 N03N SADI 0.04 C03Q C03R C1H C1I SADI 0.04 O009 C03S O4 C1F SADI 0.04 O009 C03T O4 C1K SADI 0.04 C03T C77 C1K C77A SADI 0.04 C04D C04E C1L C04F SADI 0.04 O00J O00N O3 O00O SADI 0.04 C04E C81 C04F C81A SADI 0.04 O00J O00S O3 O00T SADI 0.04 O00J O01S O3 O01T SADI 0.04 O00J O026 O3 O0 SADI 0.04 C79 C80 C79A C80A SADI 0.04 O00J C02J O3 C02K SADI 0.04 O00J N02P O3 N02Q SADI 0.04 O00J N03M O3 N03N SADI 0.04 O00J C04J O3 C04K SADI 0.04 O00N O00S O00O O00T SADI 0.04 O00N O01S O00O O01T SADI Rb03 O00N Rb1 O00O SADI 0.04 O00N O026 O00O O0 SADI Rb03 O01S Rb1 O01T SADI 0.04 O00N N02P O00O N02Q SADI 0.04 O00N C02R O00O C02S SIMU 0.01 0.02 2 C03T O009 O00J O00N O00S O01S O026 N02P N03M C02W C032 = C02R C03X C02J C03E C03J C03S C03Q C03R C79 C80 C04J C77 C04D C04E C81 C1K = C04F N03N C1J C1L C81A O00O O00T O3 O0 O4 O01T N02Q C100 C1H C02K C1F C02S = C03Y C79A C80A C02X C1G C1I C04K C77A SADI Rb01 O00F Rb2 O00G SADI Rb01 N00P Rb2 N00Q SADI Rb01 O013 Rb2 O7 SADI Rb01 N01X Rb2 N01Y SADI Rb01 O00B Rb2 O00C SADI 0.04 O00F O013 O00G O7 SADI Rb01 O006 Rb2 O8 SADI 0.04 C02M C02O C02N C02P SADI O004 C01Z O6 C01{ SADI 0.04 O00B N01X O00C N01Y SADI 0.04 C03H C03U C1O C03V SADI 0.04 N00P N01X N00Q N01Y SADI O006 C029 O8 C1P SADI Rb01 O005 Rb2 O5 SADI O006 C02Q O8 C1Q SADI 0.04 C01K C01Z C01L C01{ SADI O00B C03A O00C C03B SADI O00B C03G O00C C1N SADI Rb01 O004 Rb2 O6 SADI 0.04 O006 O00F O8 O00G SADI 0.04 C03A C03G C03B C1N SADI 0.04 C03K C049 C03L C1T SADI O005 C02H O5 C02I SADI 0.04 O006 C02O O8 C02P SADI O004 C01K O6 C01L SADI 0.04 O006 O013 O8 O7 SADI N00P C02F N00Q C02G SADI N00P C02M N00Q C02N SADI 0.04 O00B N00P O00C N00Q SADI N00P C02O N00Q C02P SADI 0.04 O00B C03K O00C C03L SADI 0.04 O00F N01X O00G N01Y SADI O013 C03H O7 C1O SADI O013 C03U O7 C03V SADI 0.04 N00P C029 N00Q C1P SADI C01K C02E C01L C1R SADI N01X C03K N01Y C03L SADI N01X C042 N01Y C1S SADI 0.04 O013 N01X O7 N01Y SADI N01X C049 N01Y C1T SADI O005 C030 O5 C1M SADI C01Z C02F C01{ C02G SADI 0.04 N01X C03D N01Y C101 SADI C029 C02O C1P C02P SADI 0.04 C02F C02M C02G C02N SADI C02H C02M C02I C02N SADI C02Q C03G C1Q C1N SADI C030 C03H C1M C1O SADI 0.04 O013 C042 O7 C1S SADI O00F C02E O00G C1R SADI 0.04 O006 O00B O8 O00C SADI O00F C03D O00G C101 SADI 0.04 O006 N00P O8 N00Q SADI 0.04 O006 N01X O8 N01Y SADI C03D C049 C101 C1T SADI 0.04 O006 C03G O8 C1N SADI C03U C042 C03V C1S SADI 0.04 O00B O00F O00C O00G SADI 0.04 O00B O013 O00C O7 SADI 0.04 O00B C02Q O00C C1Q SADI 0.04 Rb01 C01K Rb2 C01L SADI 0.04 Rb01 C01Z Rb2 C01{ SADI 0.04 Rb01 C029 Rb2 C1P SADI 0.04 Rb01 C02E Rb2 C1R SADI 0.04 Rb01 C02F Rb2 C02G SADI 0.04 O00F N00P O00G N00Q SADI 0.04 Rb01 C02H Rb2 C02I SADI 0.04 O00F C01K O00G C01L SADI 0.04 Rb01 C02M Rb2 C02N SADI 0.04 O00F C049 O00G C1T SADI 0.04 Rb01 C02O Rb2 C02P SADI 0.04 Rb01 C02Q Rb2 C1Q SADI 0.04 Rb01 C030 Rb2 C1M SADI 0.04 Rb01 C03A Rb2 C03B SADI 0.04 N00P O013 N00Q O7 SADI 0.04 Rb01 C03D Rb2 C101 SADI 0.04 N00P C01Z N00Q C01{ SADI 0.04 Rb01 C03G Rb2 C1N SADI 0.04 N00P C02H N00Q C02I SADI 0.04 Rb01 C03H Rb2 C1O SADI 0.04 Rb01 C03K Rb2 C03L SADI 0.04 Rb01 C03U Rb2 C03V SADI 0.04 Rb01 C042 Rb2 C1S SADI 0.04 Rb01 C049 Rb2 C1T SADI 0.04 O013 C030 O7 C1M SADI 0.04 N01X C03A N01Y C03B SADI 0.04 N01X C03U N01Y C03V SADI 0.04 O004 O005 O6 O5 SADI 0.04 O004 O006 O6 O8 SADI 0.04 O004 O00B O6 O00C SADI 0.04 O004 O00F O6 O00G SADI 0.04 O004 N00P O6 N00Q SADI 0.04 O004 O013 O6 O7 SADI 0.04 C029 C02Q C1P C1Q SADI 0.04 O004 N01X O6 N01Y SADI 0.04 C02E C03D C1R C101 SADI 0.04 O004 C02E O6 C1R SADI 0.04 C02F C02O C02G C02P SADI 0.04 O004 C02F O6 C02G SADI 0.04 C02H C030 C02I C1M SADI 0.04 O005 O006 O5 O8 SADI 0.04 O005 O00B O5 O00C SADI 0.04 O005 O00F O5 O00G SADI 0.04 O005 N00P O5 N00Q SADI 0.04 O005 O013 O5 O7 SADI 0.04 O005 N01X O5 N01Y SADI 0.04 C03K C042 C03L C1S SADI 0.04 O005 C02M O5 C02N SADI 0.04 O005 C03H O5 C1O SADI 0.04 C042 C049 C1S C1T SADI C03A C03K C03B C03L SIMU 0.01 0.02 2 C03A O004 O005 O006 O00B O00F N00P O013 N01X C01K C01Z = C02H C030 C029 C02Q C03G C02E C03D C02F C02M C02O C03H C03U C03K C042 C049 = C03B C101 O00G C1T C1R N01Y O5 O00C O6 O7 O8 N00Q C01L C03L C1S C02I C1M = C1N C01{ C1O C03V C1P C1Q C02G C02N C02P SADI C37 C41 C37 C41A SADI C37 C43 C37 C43A SIMU 0.01 0.02 2 C37 C41 C42 C43 C42A C43A C41A SADI C37 C42 C37 C42A SADI C41A C42A C42A C43A C43A C41A SADI C67 C73 C67 C73A SADI C67 C71 C67 C71A DFIX 1.54 C73A C67 C73 C67 C72 C67 C72A C67 C71A C67 C71 C67 SADI C67 C72 C67 C72A SIMU 0.01 0.02 2 C67 C71 C72 C73 C72A C71A C73A L.S. 18 PLAN 20 SIZE 0.007 0.015 0.018 TEMP -173(2) CONF BIND C03I O03W FREE Rb03 C032 FREE Rb03 C03S FREE Rb03 C03J FREE Rb03 C04J FREE Rb03 C02J FREE Rb03 C02R FREE Rb03 C03E FREE Rb03 C03T FREE Rb03 C80 FREE Rb03 C03R FREE Rb03 C79 FREE Rb03 C03Q FREE Rb03 C81 FREE Rb03 C02W FREE Rb02 C03F FREE Rb02 C84 FREE Rb02 C04C FREE Rb02 C040 FREE Rb02 C034 FREE Rb02 C04M FREE Rb02 C047 FREE Rb02 C83 FREE Rb02 C04A FREE Rb02 C03I FREE Rb02 C85 FREE Rb02 C86 FREE Rb02 C03O FREE Rb02 C89 FREE Rb02 C90 FREE Rb02 C88 FREE Rb02 C87 FREE Rb01 C03H FREE Rb01 C03U FREE Rb01 C01K FREE Rb01 C01Z FREE Rb01 C02F FREE Rb01 C029 FREE Rb01 C03A FREE Rb01 C03G FREE Rb01 C02Q FREE Rb01 C02E FREE Rb01 C030 FREE Rb01 C042 FREE Rb01 C02H FREE Rb C04N FREE Rb C87A FREE Rb C99 FREE Rb C1D FREE Rb C90A FREE Rb C84A FREE Rb C03P FREE Rb C83A FREE Rb C85A FREE Rb C0 FREE Rb C1C FREE Rb C1B FREE Rb C86A FREE Rb C89A FREE Rb C04B FREE Rb1 C1I FREE Rb1 C80A FREE Rb1 C1H FREE Rb1 C1G FREE Rb1 C1F FREE Rb1 C100 FREE Rb1 C02K FREE Rb1 C81A FREE Rb1 C04K FREE Rb1 C1J FREE Rb1 C79A FREE Rb1 C02S FREE Rb1 C02X FREE Rb2 C1P FREE Rb2 C1Q FREE Rb2 C03V FREE Rb2 C1O FREE Rb2 C1M FREE Rb2 C01{ FREE Rb2 C01L FREE Rb2 C1S FREE Rb2 C02G FREE Rb2 C1N FREE Rb2 C1R FREE Rb2 C02I BOND $H list 4 MORE -1 ABIN fmap 2 acta OMIT 2 2 3 OMIT 0 2 2 OMIT -2 3 0 OMIT -1 -2 3 OMIT 0 -4 3 OMIT 1 4 2 REM REM REM WGHT 0.144900 4.318200 FVAR 0.24478 0.43187 0.76340 0.58485 0.35252 0.75912 0.51266 FVAR 0.46517 0.67785 0.53171 0.55807 PART 1 RB01 5 0.057084 0.700182 0.278284 91.00000 0.07200 0.07923 = 0.10344 -0.00140 -0.00479 -0.01282 RB02 5 0.609719 0.306420 0.415505 71.00000 0.07341 0.10757 = 0.11033 0.01677 -0.02418 -0.02644 RB03 5 0.872119 0.548814 0.110676 81.00000 0.08615 0.11348 = 0.07913 -0.02422 0.00282 -0.02888 O004 4 -0.015871 0.629936 0.354232 91.00000 0.08210 0.11329 = 0.09157 -0.00829 0.00066 -0.03592 O005 4 0.231302 0.703920 0.312086 91.00000 0.08649 0.10088 = 0.10693 -0.01945 -0.01103 -0.02989 O006 4 0.127296 0.611409 0.205004 91.00000 0.07734 0.11471 = 0.07717 0.00063 -0.01737 -0.02855 PART 0 C007 1 0.569013 0.435232 0.217972 11.00000 0.07224 0.08456 = 0.08227 0.00448 -0.02565 -0.02353 C008 1 0.620335 0.465306 0.245734 11.00000 0.05016 0.09492 = 0.07724 0.00084 -0.00700 -0.01757 PART 1 O009 4 0.839136 0.433132 0.094821 81.00000 0.09733 0.17207 = 0.09658 -0.01670 0.00218 -0.04446 O00A 4 0.519820 0.289784 0.515462 71.00000 0.10396 0.11276 = 0.11596 0.00981 -0.00239 -0.03217 O00B 4 0.023888 0.725419 0.181727 91.00000 0.08095 0.12834 = 0.11430 -0.00374 -0.01299 -0.02359 PART 0 C00C 1 0.987389 0.351442 0.294849 11.00000 0.07290 0.08381 = 0.09370 -0.01053 -0.02705 -0.00459 AFIX 43 H00C 2 1.023573 0.317783 0.277583 11.00000 -1.20000 AFIX 0 C34 1 0.775649 0.551370 0.455096 11.00000 0.06375 0.09611 = 0.08223 -0.00636 -0.02601 -0.01225 C22 1 0.891276 0.375461 0.287019 11.00000 0.06808 0.07435 = 0.10214 -0.00144 -0.02812 -0.01051 PART 1 O00F 4 -0.150097 0.724767 0.320359 91.00000 0.07349 0.13281 = 0.10217 -0.00062 0.00861 -0.02731 PART 0 C14 1 0.835493 0.427431 0.312831 11.00000 0.06593 0.07428 = 0.07264 0.00368 -0.01778 -0.01423 C8 1 0.622482 0.548229 0.299246 11.00000 0.05143 0.10081 = 0.05684 -0.00113 -0.00423 -0.01547 C4 1 0.586391 0.525914 0.258560 11.00000 0.06707 0.07878 = 0.07420 0.00477 -0.02205 -0.01161 PART 1 O00J 4 1.074885 0.528519 0.063562 81.00000 0.09769 0.15646 = 0.07717 -0.00084 -0.00110 -0.03403 O00K 4 0.811970 0.291765 0.431864 71.00000 0.07641 0.12279 = 0.11114 -0.01293 -0.00826 -0.02342 PART 0 C2 1 0.613459 0.377304 0.201837 11.00000 0.06308 0.09100 = 0.08790 -0.00786 -0.02186 -0.02197 C00M 1 0.804962 0.564261 0.502744 11.00000 0.06728 0.11315 = 0.08326 -0.01187 -0.01506 -0.00644 PART 1 O00N 4 0.933840 0.615668 0.025811 81.00000 0.10531 0.14915 = 0.09582 -0.01102 0.01406 -0.02356 PART 0 C11 1 0.695349 0.511350 0.321314 11.00000 0.06629 0.07986 = 0.06774 -0.00073 -0.01487 -0.00512 PART 1 N00P 3 0.189677 0.589778 0.302952 91.00000 0.07937 0.10564 = 0.06974 -0.01588 -0.01454 -0.03689 PART 0 C5 1 0.705838 0.434213 0.262117 11.00000 0.06450 0.07968 = 0.07309 0.00620 -0.01575 -0.01873 C00R 1 0.582850 0.608319 0.303302 11.00000 0.06139 0.07725 = 0.06391 -0.00966 -0.01041 -0.00665 PART 1 O00S 4 0.693225 0.533798 0.088975 81.00000 0.10774 0.17378 = 0.11106 -0.01952 -0.00015 -0.04029 PART 0 C18 1 0.723356 0.525102 0.366472 11.00000 0.06026 0.09174 = 0.06254 0.00165 -0.00401 -0.01502 C00U 1 0.686762 0.576799 0.442471 11.00000 0.06141 0.10519 = 0.05656 -0.00845 -0.01006 -0.00377 AFIX 43 H00U 2 0.641814 0.603948 0.463946 11.00000 -1.20000 AFIX 0 C12 1 0.527949 0.622143 0.264222 11.00000 0.04945 0.07752 = 0.07811 -0.00129 -0.01204 -0.01413 C00W 1 0.743503 0.457975 0.299174 11.00000 0.05658 0.08264 = 0.07906 0.01553 -0.01537 -0.02282 C00X 1 0.528682 0.574023 0.237292 11.00000 0.04967 0.09375 = 0.06837 -0.00708 -0.00556 -0.01296 C00Y 1 0.660283 0.564312 0.399597 11.00000 0.05472 0.10001 = 0.07633 0.00180 -0.00819 -0.01164 AFIX 43 H00Y 2 0.597732 0.582855 0.392545 11.00000 -1.20000 AFIX 0 C00Z 1 0.481613 0.858995 0.295126 11.00000 0.08740 0.08426 = 0.07096 -0.00720 -0.02115 -0.00645 C23 1 0.874467 0.447564 0.349697 11.00000 0.05555 0.07388 = 0.08142 0.00538 -0.01362 -0.00938 C33 1 1.031306 0.376396 0.327930 11.00000 0.07301 0.09288 = 0.10897 -0.00754 -0.03219 -0.00267 C012 1 0.443663 0.691877 0.210896 11.00000 0.06513 0.07913 = 0.07645 0.00580 -0.02300 -0.00466 PART 1 O013 4 0.097003 0.809204 0.302362 91.00000 0.09269 0.11002 = 0.11917 -0.00233 0.00617 -0.02717 PART 0 C014 1 0.293636 0.893651 0.157103 11.00000 0.09557 0.07565 = 0.09582 -0.00486 -0.03702 -0.00295 C015 1 0.560642 0.350050 0.175159 11.00000 0.09544 0.10014 = 0.08777 0.00176 -0.02902 -0.03266 AFIX 43 H015 2 0.592864 0.313795 0.160951 11.00000 -1.20000 AFIX 0 C016 1 0.559747 0.713896 0.313918 11.00000 0.06938 0.08521 = 0.07549 -0.00606 -0.01521 -0.01313 AFIX 43 H016 2 0.571619 0.744344 0.331313 11.00000 -1.20000 AFIX 0 C28 1 0.814007 0.495131 0.379042 11.00000 0.04866 0.09605 = 0.07649 0.00855 -0.01204 -0.00752 C6 1 0.707167 0.351410 0.210924 11.00000 0.09482 0.07171 = 0.11515 0.01079 -0.03940 -0.02928 C019 1 0.753571 0.378247 0.243535 11.00000 0.06177 0.07918 = 0.08169 0.00062 -0.01262 -0.01079 C01A 1 0.972987 0.422354 0.358155 11.00000 0.05891 0.10678 = 0.08813 -0.01740 -0.01941 -0.00482 AFIX 43 H01A 2 0.998267 0.436280 0.383478 11.00000 -1.20000 AFIX 0 C01B 1 0.837045 0.508595 0.423812 11.00000 0.05701 0.09726 = 0.06445 0.00109 -0.01837 0.00346 AFIX 43 H01B 2 0.896395 0.487872 0.433062 11.00000 -1.20000 AFIX 0 C39 1 0.337530 0.772237 0.136869 11.00000 0.07708 0.07774 = 0.07828 0.00327 -0.01563 -0.00642 C36 1 0.372056 0.792700 0.178456 11.00000 0.06986 0.09136 = 0.07112 -0.00276 -0.01540 -0.01489 C35 1 0.440640 0.835004 0.255936 11.00000 0.07817 0.08270 = 0.07719 -0.00372 -0.01453 -0.02419 C20 1 0.491033 0.677528 0.251593 11.00000 0.06230 0.08184 = 0.07107 -0.00523 -0.00481 -0.01624 C19 1 0.597159 0.659507 0.325607 11.00000 0.07561 0.09360 = 0.06871 -0.00263 -0.01558 -0.01048 AFIX 43 H19 2 0.636116 0.653844 0.350405 11.00000 -1.20000 AFIX 0 C48 1 0.451264 0.850749 0.343769 11.00000 0.09114 0.08410 = 0.09603 -0.01293 -0.01630 -0.01216 AFIX 43 H48 2 0.407540 0.825982 0.353169 11.00000 -1.20000 AFIX 0 C32 1 0.421195 0.753793 0.208950 11.00000 0.07134 0.07751 = 0.07492 0.00283 -0.02225 -0.01702 C31 1 0.458250 0.775089 0.249423 11.00000 0.05131 0.08617 = 0.06751 -0.00325 -0.00835 -0.01235 PART 1 C01K 1 -0.121118 0.635050 0.358627 91.00000 0.07416 0.12275 = 0.09039 -0.00928 0.00221 -0.03715 AFIX 23 H01C 2 -0.135734 0.618244 0.329746 91.00000 -1.20000 H01D 2 -0.144584 0.613604 0.387257 91.00000 -1.20000 AFIX 0 PART 0 C13 1 0.481788 0.587212 0.194213 11.00000 0.06384 0.08742 = 0.08213 0.00265 -0.02263 -0.01746 AFIX 43 H13 2 0.479759 0.556553 0.173999 11.00000 -1.20000 AFIX 0 C29 1 0.501998 0.727699 0.275751 11.00000 0.05660 0.08103 = 0.08522 -0.00605 -0.00830 -0.01628 C58 1 0.206754 0.929281 0.177379 11.00000 0.10594 0.09373 = 0.10890 -0.00300 -0.04018 -0.00650 AFIX 43 H58 2 0.188265 0.928945 0.211445 11.00000 -1.20000 AFIX 0 C15 1 0.845998 0.350414 0.254232 11.00000 0.07778 0.06910 = 0.10584 -0.00783 -0.02863 -0.00545 C40 1 0.354027 0.851776 0.186795 11.00000 0.07091 0.08182 = 0.09121 0.00937 -0.01243 -0.01239 PART 1 O01S 4 0.799319 0.637111 0.180643 81.00000 0.11140 0.18538 = 0.09466 -0.02703 0.02085 -0.05854 PART 0 C21 1 0.440238 0.643349 0.182163 11.00000 0.06990 0.10208 = 0.06570 -0.01139 -0.02188 -0.01919 AFIX 43 H21 2 0.409052 0.649888 0.154543 11.00000 -1.20000 AFIX 0 C38 1 0.388568 0.874464 0.226495 11.00000 0.07447 0.10143 = 0.07657 -0.00116 -0.01539 -0.02351 C24 1 0.896226 0.295690 0.230493 11.00000 0.10408 0.08507 = 0.12189 -0.01441 -0.04554 -0.00543 AFIX 43 H24 2 0.959115 0.277175 0.237134 11.00000 -1.20000 AFIX 0 C54 1 0.483077 0.877812 0.379513 11.00000 0.13410 0.09546 = 0.10234 -0.02204 -0.03681 -0.00467 AFIX 43 H54 2 0.458344 0.871801 0.412381 11.00000 -1.20000 AFIX 0 PART 1 N01X 3 -0.078004 0.810907 0.254136 91.00000 0.08920 0.13235 = 0.12562 0.00557 0.00949 -0.02458 PART 0 C9 1 0.464995 0.372360 0.168157 11.00000 0.07619 0.10199 = 0.10728 0.00091 -0.04301 -0.02312 PART 1 C01Z 1 0.034768 0.571398 0.351468 91.00000 0.08983 0.11344 = 0.08046 -0.00804 0.00373 -0.04366 AFIX 23 H01E 2 0.022677 0.552978 0.322743 91.00000 -1.20000 H01F 2 0.010890 0.550697 0.380483 91.00000 -1.20000 AFIX 0 PART 0 C44 1 0.812049 0.511033 0.536743 11.00000 0.09433 0.14547 = 0.07947 -0.00745 -0.02797 -0.00630 AFIX 137 H44A 2 0.749711 0.498694 0.541831 11.00000 -1.50000 H44B 2 0.826126 0.521380 0.567809 11.00000 -1.50000 H44C 2 0.864758 0.479617 0.521930 11.00000 -1.50000 AFIX 0 C59 1 0.320592 0.899063 0.108267 11.00000 0.10618 0.09710 = 0.10304 0.00644 -0.03468 0.00263 AFIX 43 H59 2 0.382703 0.877846 0.093126 11.00000 -1.20000 AFIX 0 C49 1 0.549256 0.893296 0.284023 11.00000 0.07376 0.11105 = 0.08751 -0.01452 -0.01626 -0.00968 AFIX 43 H49 2 0.572529 0.900128 0.251130 11.00000 -1.20000 AFIX 0 C62 1 0.548739 0.912755 0.368870 11.00000 0.12441 0.09400 = 0.10236 -0.01077 -0.04956 -0.01445 C50 1 0.398946 0.755046 0.094410 11.00000 0.10104 0.10686 = 0.10861 -0.01833 -0.03871 -0.00699 AFIX 43 H50 2 0.467387 0.751002 0.093395 11.00000 -1.20000 AFIX 0 PART 1 O026 4 0.910776 0.523758 0.205017 81.00000 0.11413 0.18096 = 0.08208 -0.01524 -0.01230 -0.05865 PART 0 C17 1 0.853122 0.269985 0.198019 11.00000 0.11170 0.07605 = 0.14623 -0.01992 -0.06291 0.00691 C45 1 0.908099 0.577908 0.493508 11.00000 0.07896 0.20660 = 0.09818 -0.02542 -0.01771 -0.04472 AFIX 137 H45A 2 0.954545 0.546791 0.474501 11.00000 -1.50000 H45B 2 0.929358 0.581524 0.524415 11.00000 -1.50000 H45C 2 0.905721 0.614052 0.475759 11.00000 -1.50000 AFIX 0 PART 1 C029 1 0.214893 0.574247 0.212666 91.00000 0.08357 0.11307 = 0.07874 -0.00881 -0.01127 -0.02122 AFIX 23 H02A 2 0.267617 0.595864 0.209231 91.00000 -1.20000 H02B 2 0.234037 0.543485 0.187872 91.00000 -1.20000 AFIX 0 PART 0 C37 1 1.137229 0.350139 0.334314 11.00000 0.07048 0.09603 = 0.12315 -0.02732 -0.03393 -0.00134 C64 1 0.145340 0.965234 0.151257 11.00000 0.12384 0.12008 = 0.11460 -0.01580 -0.05354 0.00723 AFIX 43 H64 2 0.085324 0.988223 0.167016 11.00000 -1.20000 AFIX 0 C3 1 0.471444 0.457033 0.211090 11.00000 0.07289 0.09718 = 0.10783 0.01851 -0.04075 -0.02354 AFIX 43 H3 2 0.439860 0.494508 0.222916 11.00000 -1.20000 AFIX 0 C46 1 0.734021 0.614870 0.529884 11.00000 0.09245 0.13778 = 0.09712 -0.03372 -0.02910 0.00402 AFIX 137 H46A 2 0.731490 0.649350 0.509859 11.00000 -1.50000 H46B 2 0.756336 0.621304 0.559942 11.00000 -1.50000 H46C 2 0.668531 0.606560 0.537335 11.00000 -1.50000 AFIX 0 PART 1 C02E 1 -0.170630 0.694171 0.363299 91.00000 0.07392 0.13231 = 0.10058 -0.00749 0.00403 -0.03482 AFIX 23 H02C 2 -0.242187 0.696933 0.371426 91.00000 -1.20000 H02D 2 -0.150016 0.711825 0.390044 91.00000 -1.20000 AFIX 0 C02F 1 0.144254 0.568407 0.348052 91.00000 0.08667 0.10672 = 0.07061 -0.00832 -0.00779 -0.03374 AFIX 23 H02E 2 0.154105 0.590919 0.375012 91.00000 -1.20000 H02F 2 0.177978 0.527963 0.352074 91.00000 -1.20000 AFIX 0 PART 0 C7 1 0.418789 0.426924 0.188027 11.00000 0.05647 0.09080 = 0.11048 0.00491 -0.02118 -0.01270 AFIX 43 H7 2 0.352209 0.443014 0.185689 11.00000 -1.20000 AFIX 0 PART 1 C02H 1 0.282617 0.654659 0.335028 91.00000 0.08162 0.10226 = 0.09110 -0.02046 -0.01438 -0.03146 AFIX 23 H02G 2 0.248654 0.651591 0.368471 91.00000 -1.20000 H02H 2 0.350102 0.658643 0.336300 91.00000 -1.20000 AFIX 0 PART 0 C47 1 0.367052 0.936320 0.235661 11.00000 0.11200 0.07745 = 0.10902 -0.00477 -0.05168 -0.01384 PART 1 C02J 1 1.037448 0.613048 0.017115 81.00000 0.10332 0.15286 = 0.08626 -0.00909 0.00945 -0.02641 AFIX 23 H02O 2 1.054927 0.633947 0.042971 81.00000 -1.20000 H02P 2 1.055929 0.631534 -0.014034 81.00000 -1.20000 AFIX 0 PART 0 C10 1 0.761125 0.293928 0.188524 11.00000 0.09701 0.08629 = 0.15328 -0.02077 -0.06388 -0.00752 AFIX 43 H10 2 0.731558 0.274667 0.168117 11.00000 -1.20000 AFIX 0 PART 1 C02M 1 0.285920 0.601490 0.306705 91.00000 0.08414 0.10602 = 0.08755 -0.01815 -0.01780 -0.02410 AFIX 23 H02I 2 0.321651 0.605075 0.273717 91.00000 -1.20000 H02J 2 0.324087 0.567983 0.321909 91.00000 -1.20000 AFIX 0 N02N 3 0.652476 0.371632 0.497089 71.00000 0.08402 0.11907 = 0.10531 -0.00563 -0.01593 -0.02751 C02O 1 0.204188 0.547456 0.262395 91.00000 0.08078 0.10622 = 0.07717 -0.00863 -0.01600 -0.02538 AFIX 23 H02K 2 0.147543 0.528885 0.266609 91.00000 -1.20000 H02L 2 0.263590 0.517129 0.264423 91.00000 -1.20000 AFIX 0 N02P 3 1.020149 0.440106 0.134194 81.00000 0.10578 0.17364 = 0.08046 -0.00677 -0.01800 -0.04792 C02Q 1 0.132959 0.635615 0.157992 91.00000 0.08425 0.12106 = 0.09012 -0.00840 -0.01781 -0.02345 AFIX 23 H02M 2 0.148288 0.604322 0.133783 91.00000 -1.20000 H02N 2 0.187073 0.656255 0.152439 91.00000 -1.20000 AFIX 0 C02R 1 1.090399 0.553150 0.015975 81.00000 0.10022 0.15546 = 0.07794 -0.00692 0.00507 -0.02660 AFIX 23 H02Q 2 1.066989 0.531261 -0.007151 81.00000 -1.20000 H02R 2 1.161295 0.550764 0.005098 81.00000 -1.20000 AFIX 0 PART 0 C55 1 0.583388 0.917552 0.319075 11.00000 0.10646 0.10175 = 0.12313 -0.01771 -0.03315 -0.02447 AFIX 43 H55 2 0.632788 0.938658 0.309516 11.00000 -1.20000 AFIX 0 C52 1 0.319055 0.960045 0.279297 11.00000 0.13539 0.08860 = 0.14308 -0.01843 -0.06164 -0.00502 AFIX 43 H52 2 0.302258 0.935252 0.304882 11.00000 -1.20000 AFIX 0 C56 1 0.366323 0.743112 0.052425 11.00000 0.11782 0.14999 = 0.08823 -0.01311 -0.03426 -0.02421 AFIX 43 H56 2 0.411888 0.728997 0.024343 11.00000 -1.20000 AFIX 0 C16 1 0.411940 0.340338 0.139032 11.00000 0.10240 0.11972 = 0.15725 -0.02977 -0.07020 -0.01536 PART 1 C02W 1 0.893419 0.388337 0.119533 81.00000 0.10988 0.17509 = 0.09204 -0.01019 -0.00697 -0.03653 AFIX 23 H02S 2 0.883596 0.350934 0.109620 81.00000 -1.20000 H02T 2 0.870217 0.393043 0.154701 81.00000 -1.20000 AFIX 0 O02X 4 0.766618 0.245123 0.347613 71.00000 0.09743 0.13745 = 0.11972 -0.02150 -0.01897 -0.02035 PART 0 C51 1 0.235611 0.775973 0.137384 11.00000 0.09045 0.15919 = 0.09134 -0.00395 -0.00931 -0.04893 AFIX 43 H51 2 0.191227 0.784116 0.166905 11.00000 -1.20000 AFIX 0 C66 1 0.317179 1.056088 0.252371 11.00000 0.17471 0.08514 = 0.18564 -0.01253 -0.07640 -0.00719 PART 1 C030 1 0.242667 0.755921 0.330086 91.00000 0.09138 0.10491 = 0.11171 -0.01986 -0.00624 -0.03207 AFIX 23 H03A 2 0.313103 0.754644 0.329360 91.00000 -1.20000 H03B 2 0.208846 0.761659 0.363939 91.00000 -1.20000 AFIX 0 C41 1 1.130694 0.327570 0.386719 101.00000 0.06483 0.09031 = 0.14824 -0.02347 -0.04760 0.00659 AFIX 137 H41A 2 1.084942 0.356306 0.408459 101.00000 -1.50000 H41B 2 1.195694 0.320328 0.396148 101.00000 -1.50000 H41C 2 1.107310 0.291790 0.388718 101.00000 -1.50000 AFIX 0 C032 1 0.737841 0.438190 0.116057 81.00000 0.09978 0.17370 = 0.10425 -0.01424 0.00832 -0.05135 AFIX 23 H03W 2 0.719200 0.401764 0.110244 81.00000 -1.20000 H03X 2 0.731997 0.442538 0.151377 81.00000 -1.20000 AFIX 0 C42 1 1.194935 0.397252 0.329828 101.00000 0.06037 0.10476 = 0.12848 -0.01229 0.01320 -0.00677 AFIX 137 H42A 2 1.212915 0.406168 0.295694 101.00000 -1.50000 H42B 2 1.254494 0.384135 0.344010 101.00000 -1.50000 H42C 2 1.154531 0.431772 0.346892 101.00000 -1.50000 AFIX 0 C034 1 0.487226 0.274257 0.315311 71.00000 0.10184 0.12677 = 0.11819 -0.00340 -0.04028 -0.01832 AFIX 23 H03O 2 0.425150 0.272304 0.336835 71.00000 -1.20000 H03P 2 0.485076 0.257567 0.283866 71.00000 -1.20000 AFIX 0 PART 0 C53 1 0.395032 0.974171 0.200135 11.00000 0.13637 0.09372 = 0.14740 0.00123 -0.06041 -0.02095 AFIX 43 H53 2 0.431311 0.959861 0.169777 11.00000 -1.20000 AFIX 0 C65 1 0.261375 0.933895 0.080475 11.00000 0.13652 0.11673 = 0.10074 0.00056 -0.03700 0.01334 AFIX 43 H65 2 0.281776 0.934924 0.046564 11.00000 -1.20000 AFIX 0 PART 1 C27 1 0.917256 0.213585 0.174397 21.00000 0.16503 0.09345 = 0.23301 -0.05860 -0.12708 0.02610 PART 0 C69 1 0.171917 0.967691 0.101323 11.00000 0.14873 0.13934 = 0.11112 -0.01676 -0.06500 0.03172 C67 1 0.584080 0.942697 0.406602 11.00000 0.19767 0.12474 = 0.12729 -0.02018 -0.08245 -0.03435 PART 1 C03A 1 -0.060580 0.767246 0.173695 91.00000 0.08513 0.12562 = 0.12290 -0.00028 -0.00702 -0.01814 AFIX 23 H03C 2 -0.120539 0.752440 0.184429 91.00000 -1.20000 H03D 2 -0.056431 0.776392 0.138932 91.00000 -1.20000 AFIX 0 PART 0 C60 1 0.293791 1.019646 0.287582 11.00000 0.15775 0.10101 = 0.16394 -0.03389 -0.07093 0.00043 AFIX 43 H60 2 0.259951 1.034312 0.318268 11.00000 -1.20000 AFIX 0 C61 1 0.369240 1.034035 0.209407 11.00000 0.16433 0.10091 = 0.17478 0.00459 -0.06459 -0.01896 AFIX 43 H61 2 0.388829 1.059470 0.184960 11.00000 -1.20000 AFIX 0 PART 1 C03D 1 -0.200017 0.786798 0.324098 91.00000 0.07079 0.14180 = 0.11016 0.00038 0.00970 -0.02686 AFIX 23 H03E 2 -0.270852 0.791185 0.336561 91.00000 -1.20000 H03F 2 -0.171399 0.806953 0.346306 91.00000 -1.20000 AFIX 0 C03E 1 0.875403 0.672824 0.028425 81.00000 0.10816 0.15209 = 0.10188 -0.01399 0.01375 -0.02090 AFIX 23 H03Y 2 0.893411 0.693365 -0.001711 81.00000 -1.20000 H 2 0.888886 0.693517 0.055560 81.00000 -1.20000 AFIX 0 C03F 1 0.533545 0.189900 0.355059 71.00000 0.10597 0.12965 = 0.14003 -0.00810 -0.03056 -0.02525 AFIX 23 H03Q 2 0.592157 0.160446 0.360126 71.00000 -1.20000 H03R 2 0.502439 0.174182 0.331138 71.00000 -1.20000 AFIX 0 C03G 1 0.040922 0.675718 0.151238 91.00000 0.08970 0.12419 = 0.10446 -0.00158 -0.00692 -0.02220 AFIX 23 H03G 2 0.045005 0.687743 0.117079 91.00000 -1.20000 H03H 2 -0.014438 0.656251 0.159274 91.00000 -1.20000 AFIX 0 C03H 1 0.200135 0.804454 0.299798 91.00000 0.09098 0.10693 = 0.11868 -0.01015 -0.00085 -0.03289 AFIX 23 H03I 2 0.211731 0.840780 0.311093 91.00000 -1.20000 H03J 2 0.233219 0.798044 0.265872 91.00000 -1.20000 AFIX 0 C03I 1 0.441570 0.225051 0.483577 71.00000 0.10432 0.11365 = 0.12630 0.00973 -0.01176 -0.03762 AFIX 23 H03S 2 0.411717 0.191713 0.492781 71.00000 -1.20000 H03T 2 0.388084 0.258950 0.480780 71.00000 -1.20000 AFIX 0 C03J 1 0.636151 0.582154 0.076037 81.00000 0.11090 0.17367 = 0.11712 -0.01946 0.00435 -0.03154 AFIX 23 H03Z 2 0.568801 0.577872 0.089038 81.00000 -1.20000 HA 2 0.642946 0.578481 0.040604 81.00000 -1.20000 AFIX 0 C03K 1 -0.063977 0.820118 0.202155 91.00000 0.09100 0.12954 = 0.12634 0.00964 0.00266 -0.01506 AFIX 23 H03K 2 -0.001974 0.833032 0.192100 91.00000 -1.20000 H03L 2 -0.118176 0.851165 0.194472 91.00000 -1.20000 AFIX 0 PART 0 C63 1 0.262849 0.752569 0.052534 11.00000 0.12258 0.18247 = 0.08389 0.00168 -0.03216 -0.06906 PART 1 N03M 3 0.731121 0.653162 0.082705 81.00000 0.10952 0.16621 = 0.10899 -0.02509 0.01099 -0.02719 C43 1 1.182313 0.295815 0.303913 101.00000 0.08314 0.08802 = 0.14707 0.00269 -0.03421 0.00055 AFIX 137 H43A 2 1.152447 0.264326 0.317549 101.00000 -1.50000 H43B 2 1.253102 0.285372 0.303976 101.00000 -1.50000 H43C 2 1.170270 0.302946 0.270739 101.00000 -1.50000 AFIX 0 C03O 1 0.860706 0.239357 0.357147 71.00000 0.08809 0.12827 = 0.11860 -0.01845 -0.01264 -0.02437 AFIX 23 H03U 2 0.905598 0.238344 0.325977 71.00000 -1.20000 H03V 2 0.879496 0.201766 0.372858 71.00000 -1.20000 AFIX 0 C71 1 0.526230 0.931494 0.456089 111.00000 0.20868 0.11250 = 0.10946 -0.01896 -0.10271 -0.02208 AFIX 137 H71A 2 0.456395 0.948402 0.456898 111.00000 -1.50000 H71B 2 0.549944 0.948943 0.481468 111.00000 -1.50000 H71C 2 0.535520 0.890006 0.461407 111.00000 -1.50000 AFIX 0 C03Q 1 0.712371 0.673646 0.174777 81.00000 0.11309 0.17923 = 0.09989 -0.03176 0.02083 -0.04662 AFIX 23 H03 2 0.698449 0.706816 0.197061 81.00000 -1.20000 HB 2 0.658009 0.653330 0.182314 81.00000 -1.20000 AFIX 0 C03R 1 0.779245 0.609223 0.226158 81.00000 0.11128 0.18469 = 0.08944 -0.02217 0.01041 -0.05987 AFIX 23 H1 2 0.730222 0.585961 0.224475 81.00000 -1.20000 HC 2 0.751300 0.638602 0.251758 81.00000 -1.20000 AFIX 0 C03S 1 0.671835 0.482272 0.100042 81.00000 0.10533 0.17586 = 0.11490 -0.01554 0.01015 -0.04609 AFIX 23 H2 2 0.653730 0.468184 0.070891 81.00000 -1.20000 HD 2 0.612076 0.489132 0.124932 81.00000 -1.20000 AFIX 0 C03T 1 0.998444 0.389246 0.108488 81.00000 0.11353 0.17875 = 0.08867 -0.01022 -0.01295 -0.03752 AFIX 23 H4 2 1.018066 0.392598 0.073207 81.00000 -1.20000 HE 2 1.037618 0.352721 0.118981 81.00000 -1.20000 AFIX 0 C03U 1 0.054470 0.855612 0.275083 91.00000 0.09760 0.11381 = 0.12452 -0.00277 0.00320 -0.02238 AFIX 23 H03M 2 0.087992 0.851361 0.241117 91.00000 -1.20000 H03N 2 0.062651 0.892054 0.287874 91.00000 -1.20000 AFIX 0 C25 1 0.386493 0.376269 0.095191 31.00000 0.11702 0.14346 = 0.15227 -0.03260 -0.07604 -0.01371 AFIX 137 H25A 2 0.350977 0.356394 0.076743 31.00000 -1.50000 H25B 2 0.446930 0.381694 0.074741 31.00000 -1.50000 H25C 2 0.345243 0.413773 0.105960 31.00000 -1.50000 AFIX 0 O03W 4 0.504831 0.213904 0.438325 71.00000 0.10087 0.12140 = 0.13068 0.00384 -0.01630 -0.03303 C03X 1 1.132470 0.471372 0.062668 81.00000 0.10261 0.16329 = 0.07833 -0.00309 -0.01125 -0.03058 AFIX 23 H5 2 1.202730 0.471193 0.052093 81.00000 -1.20000 HF 2 1.112059 0.447202 0.040128 81.00000 -1.20000 AFIX 0 PART 0 C57 1 0.199993 0.768031 0.095981 11.00000 0.09314 0.21703 = 0.09147 0.01840 -0.02131 -0.07947 AFIX 43 H57 2 0.131292 0.773216 0.097160 11.00000 -1.20000 AFIX 0 PART 1 C26 1 0.318601 0.330588 0.172468 31.00000 0.09484 0.11975 = 0.18748 0.00160 -0.05550 -0.03197 AFIX 137 H26A 2 0.280303 0.367352 0.186571 31.00000 -1.50000 H26B 2 0.337364 0.304078 0.198291 31.00000 -1.50000 H26C 2 0.279010 0.314157 0.153722 31.00000 -1.50000 AFIX 0 C040 1 0.632771 0.431481 0.484905 71.00000 0.09190 0.11739 = 0.11075 -0.00079 -0.01655 -0.02583 AFIX 23 H04E 2 0.687450 0.438717 0.460317 71.00000 -1.20000 H04F 2 0.630768 0.454268 0.513975 71.00000 -1.20000 AFIX 0 PART 0 C68 1 0.219127 0.752446 0.005604 11.00000 0.14033 0.20786 = 0.11003 0.00590 -0.01959 -0.04728 PART 1 C042 1 -0.053767 0.857389 0.277410 91.00000 0.09627 0.11847 = 0.12545 0.00327 0.00627 -0.02054 AFIX 23 H04A 2 -0.084545 0.858288 0.311783 91.00000 -1.20000 H04B 2 -0.083850 0.893846 0.262800 91.00000 -1.20000 AFIX 0 C72 1 0.572050 1.006723 0.395204 111.00000 0.21474 0.11752 = 0.13524 -0.01072 -0.05698 -0.05492 AFIX 137 H72A 2 0.606377 1.011467 0.362539 111.00000 -1.50000 H72B 2 0.599823 1.025122 0.418464 111.00000 -1.50000 H72C 2 0.502243 1.024593 0.397306 111.00000 -1.50000 AFIX 0 N044 3 0.564985 0.238663 0.334994 71.00000 0.09935 0.12576 = 0.12661 -0.00614 -0.03767 -0.02430 C78 1 0.329292 1.141804 0.300647 41.00000 0.18719 0.10770 = 0.23642 -0.05567 -0.10090 -0.00178 AFIX 137 H78A 2 0.398257 1.139874 0.287029 41.00000 -1.50000 H78B 2 0.325277 1.116474 0.328680 41.00000 -1.50000 H78C 2 0.297336 1.181372 0.310622 41.00000 -1.50000 AFIX 0 C1 1 0.931595 0.166949 0.212992 21.00000 0.17723 0.09063 = 0.24662 -0.05492 -0.12021 0.02263 AFIX 33 H1A 2 0.962697 0.179893 0.237873 21.00000 -1.50000 H1B 2 0.867753 0.159669 0.227698 21.00000 -1.50000 H1C 2 0.973490 0.131515 0.198045 21.00000 -1.50000 AFIX 0 C047 1 0.751864 0.351639 0.503942 71.00000 0.08216 0.12262 = 0.11312 -0.00709 -0.01555 -0.02340 AFIX 23 H04G 2 0.757719 0.315670 0.522807 71.00000 -1.20000 H04H 2 0.770637 0.380601 0.522653 71.00000 -1.20000 AFIX 0 C74 1 0.256040 0.689040 -0.010845 61.00000 0.15426 0.19671 = 0.12235 -0.05354 -0.01879 -0.05351 AFIX 137 H74A 2 0.326086 0.676692 -0.009289 61.00000 -1.50000 H74B 2 0.245755 0.685319 -0.044064 61.00000 -1.50000 H74C 2 0.219672 0.664927 0.010395 61.00000 -1.50000 AFIX 0 C049 1 -0.185146 0.811078 0.274724 91.00000 0.08255 0.14079 = 0.12579 0.00708 0.01025 -0.02552 AFIX 23 H04C 2 -0.223963 0.851093 0.275403 91.00000 -1.20000 H04D 2 -0.210724 0.788709 0.252840 91.00000 -1.20000 AFIX 0 C04A 1 0.497637 0.236081 0.522240 71.00000 0.10687 0.11241 = 0.11748 0.00804 -0.00770 -0.03248 AFIX 23 H04I 2 0.457568 0.234384 0.554475 71.00000 -1.20000 H04J 2 0.558877 0.206152 0.520617 71.00000 -1.20000 AFIX 0 C75 1 0.105842 0.768705 0.012406 61.00000 0.12952 0.21531 = 0.12544 -0.00983 -0.05001 -0.07256 AFIX 137 H75A 2 0.078726 0.742083 0.035141 61.00000 -1.50000 H75B 2 0.084696 0.766353 -0.018723 61.00000 -1.50000 H75C 2 0.082354 0.807975 0.025108 61.00000 -1.50000 AFIX 0 C04C 1 0.462876 0.198575 0.401908 71.00000 0.10429 0.12727 = 0.14033 -0.00029 -0.02726 -0.02889 AFIX 23 H04K 2 0.404696 0.228922 0.397846 71.00000 -1.20000 H04L 2 0.440595 0.162584 0.410632 71.00000 -1.20000 AFIX 0 C04D 1 0.632720 0.639419 0.083242 81.00000 0.10869 0.17104 = 0.11076 -0.02484 0.00641 -0.02707 AFIX 23 H04O 2 0.590971 0.651646 0.114677 81.00000 -1.20000 H04P 2 0.601224 0.662085 0.057821 81.00000 -1.20000 AFIX 0 C04E 1 0.767608 0.672911 0.035577 81.00000 0.10798 0.15832 = 0.10513 -0.01791 0.00933 -0.02626 AFIX 23 H04Q 2 0.730334 0.712400 0.030875 81.00000 -1.20000 H04R 2 0.756003 0.647962 0.010749 81.00000 -1.20000 AFIX 0 C73 1 0.693240 0.911595 0.409035 111.00000 0.20011 0.17286 = 0.14189 -0.00707 -0.10856 -0.04242 AFIX 137 H73A 2 0.699042 0.869923 0.409692 111.00000 -1.50000 H73B 2 0.712204 0.923756 0.438298 111.00000 -1.50000 H73C 2 0.736455 0.921736 0.380632 111.00000 -1.50000 AFIX 0 C76 1 0.260852 0.796053 -0.029792 61.00000 0.12810 0.21458 = 0.10927 0.01907 -0.03292 -0.06715 AFIX 137 H76A 2 0.277034 0.825672 -0.011311 61.00000 -1.50000 H76B 2 0.211630 0.814077 -0.049431 61.00000 -1.50000 H76C 2 0.320102 0.775804 -0.050867 61.00000 -1.50000 AFIX 0 PART 0 C70 1 0.278539 1.122872 0.263130 11.00000 0.20568 0.10466 = 0.22412 -0.01808 -0.08897 0.01342 PART 1 C04J 1 1.115240 0.448324 0.114617 81.00000 0.10704 0.17154 = 0.08322 -0.00155 -0.01263 -0.03640 AFIX 23 H04S 2 1.162205 0.411026 0.115838 81.00000 -1.20000 H04T 2 1.132215 0.475132 0.136189 81.00000 -1.20000 AFIX 0 C04M 1 0.821159 0.340695 0.456358 71.00000 0.08038 0.12620 = 0.10915 -0.00721 -0.01452 -0.02281 AFIX 23 H04M 2 0.807846 0.374795 0.435540 71.00000 -1.20000 H04N 2 0.889396 0.335260 0.462291 71.00000 -1.20000 AFIX 0 C30 1 0.868416 0.194686 0.134591 21.00000 0.17752 0.09756 = 0.23387 -0.05720 -0.11303 0.01832 AFIX 137 H30A 2 0.886774 0.152767 0.131275 21.00000 -1.50000 H30B 2 0.890395 0.212264 0.103945 21.00000 -1.50000 H30C 2 0.797020 0.207008 0.143239 21.00000 -1.50000 AFIX 0 C79 1 0.996407 0.484758 0.214477 81.00000 0.10954 0.17821 = 0.07820 -0.01114 -0.01644 -0.05735 AFIX 23 H79A 2 0.989329 0.475598 0.249295 81.00000 -1.20000 H79B 2 1.053614 0.502614 0.205924 81.00000 -1.20000 AFIX 0 C83 1 0.572337 0.303745 0.550612 71.00000 0.09955 0.11118 = 0.10636 0.00473 -0.00438 -0.02318 AFIX 23 H83A 2 0.635802 0.275677 0.548657 71.00000 -1.20000 H83B 2 0.534267 0.301400 0.583257 71.00000 -1.20000 AFIX 0 C77 1 1.012560 0.432386 0.186664 81.00000 0.10861 0.17845 = 0.08140 -0.00894 -0.01268 -0.04916 AFIX 23 H77A 2 0.957987 0.413090 0.198066 81.00000 -1.20000 H77B 2 1.073673 0.406417 0.193332 81.00000 -1.20000 AFIX 0 C80 1 0.870565 0.571370 0.238542 81.00000 0.10970 0.18004 = 0.08579 -0.01943 -0.00444 -0.06792 AFIX 23 H80A 2 0.920308 0.594547 0.238690 81.00000 -1.20000 H80B 2 0.856033 0.556040 0.271441 81.00000 -1.20000 AFIX 0 C82 1 0.590905 0.365009 0.542286 71.00000 0.09618 0.11509 = 0.10568 -0.00008 -0.00843 -0.02535 AFIX 23 H82A 2 0.527075 0.392555 0.543461 71.00000 -1.20000 H82B 2 0.621857 0.374917 0.568916 71.00000 -1.20000 AFIX 0 C84 1 0.536802 0.452377 0.465567 71.00000 0.09550 0.11041 = 0.11309 0.00093 -0.01392 -0.02863 AFIX 23 H84A 2 0.482150 0.441497 0.487998 71.00000 -1.20000 H84B 2 0.522403 0.494738 0.462670 71.00000 -1.20000 AFIX 0 C81 1 0.719788 0.693500 0.125352 81.00000 0.11337 0.17431 = 0.10440 -0.02872 0.01866 -0.03619 AFIX 23 H81A 2 0.776260 0.712240 0.119318 81.00000 -1.20000 H81B 2 0.660490 0.724071 0.123764 81.00000 -1.20000 AFIX 0 O86 4 0.476960 0.366053 0.351306 71.00000 0.09403 0.11655 = 0.10657 0.00845 -0.03220 -0.02195 C85 1 0.489261 0.337383 0.307377 71.00000 0.09559 0.12111 = 0.10966 0.00283 -0.03681 -0.01870 AFIX 23 H85A 2 0.552643 0.340535 0.287669 71.00000 -1.20000 H85B 2 0.436295 0.355768 0.289438 71.00000 -1.20000 AFIX 0 O2 4 0.546207 0.427056 0.420130 71.00000 0.08683 0.11443 = 0.10938 0.00083 -0.02494 -0.01614 C86 1 0.877145 0.284342 0.387853 71.00000 0.08593 0.13297 = 0.11456 -0.01538 -0.01221 -0.02144 AFIX 23 H86A 2 0.945239 0.273788 0.394388 71.00000 -1.20000 H86B 2 0.869330 0.321177 0.370188 71.00000 -1.20000 AFIX 0 C88 1 0.652479 0.226060 0.300082 71.00000 0.11015 0.14249 = 0.13036 -0.01740 -0.03101 -0.01325 AFIX 23 H88A 2 0.652201 0.260639 0.279678 71.00000 -1.20000 H88B 2 0.645216 0.195313 0.279124 71.00000 -1.20000 AFIX 0 C87 1 0.751386 0.208608 0.312377 71.00000 0.10984 0.13542 = 0.13507 -0.03026 -0.01667 -0.01005 AFIX 23 H87A 2 0.761321 0.168754 0.324630 71.00000 -1.20000 H87B 2 0.800432 0.209172 0.282889 71.00000 -1.20000 AFIX 0 C90 1 0.484356 0.424037 0.346631 71.00000 0.08704 0.11224 = 0.11304 0.00865 -0.02659 -0.01338 AFIX 23 H90A 2 0.432607 0.444693 0.328861 71.00000 -1.20000 H90B 2 0.548399 0.425396 0.326708 71.00000 -1.20000 AFIX 0 C89 1 0.475420 0.455935 0.393298 71.00000 0.08846 0.11137 = 0.11491 0.00699 -0.02229 -0.01306 AFIX 23 H89A 2 0.484707 0.495405 0.386192 71.00000 -1.20000 H89B 2 0.409089 0.458657 0.412301 71.00000 -1.20000 AFIX 0 C97 1 0.475165 0.280578 0.119950 31.00000 0.11357 0.14500 = 0.20085 -0.04304 -0.08469 -0.00539 AFIX 137 H97A 2 0.439447 0.263367 0.099605 31.00000 -1.50000 H97B 2 0.488353 0.255310 0.147313 31.00000 -1.50000 H97C 2 0.537316 0.285608 0.100973 31.00000 -1.50000 AFIX 0 PART 0 C91 1 0.113847 1.015206 0.069790 11.00000 0.19692 0.20260 = 0.14700 -0.00973 -0.06304 0.04491 PART 1 C94 1 0.169111 1.013846 0.017716 51.00000 0.20782 0.21030 = 0.11951 0.00619 -0.09173 0.04305 AFIX 33 H94A 2 0.186100 0.974355 0.005337 51.00000 -1.50000 H94B 2 0.127306 1.038464 -0.002544 51.00000 -1.50000 H94C 2 0.229153 1.027851 0.017164 51.00000 -1.50000 AFIX 0 C95 1 0.289919 1.158481 0.217651 41.00000 0.21500 0.08206 = 0.23678 0.01085 -0.04945 0.01755 AFIX 137 H95A 2 0.333615 1.134584 0.191656 41.00000 -1.50000 H95B 2 0.317883 1.190997 0.223830 41.00000 -1.50000 H95C 2 0.225600 1.172839 0.208123 41.00000 -1.50000 AFIX 0 C93 1 0.027939 0.983245 0.075774 51.00000 0.19369 0.22441 = 0.15912 0.01157 -0.07420 0.06751 AFIX 33 H93A 2 0.051214 0.945366 0.060307 51.00000 -1.50000 H93B 2 0.004246 0.978617 0.110161 51.00000 -1.50000 H93C 2 -0.025606 1.005676 0.060611 51.00000 -1.50000 AFIX 0 C96 1 0.167348 1.139230 0.284518 41.00000 0.20463 0.10724 = 0.23791 -0.01703 -0.09594 0.03009 AFIX 33 H96A 2 0.129521 1.128041 0.261789 41.00000 -1.50000 H96B 2 0.155247 1.119150 0.315120 41.00000 -1.50000 H96C 2 0.147265 1.180798 0.290113 41.00000 -1.50000 AFIX 0 C92 1 0.083278 1.075047 0.093106 51.00000 0.20671 0.20089 = 0.17564 0.00069 -0.03321 0.09474 AFIX 33 H92A 2 0.048640 1.072441 0.126065 51.00000 -1.50000 H92B 2 0.141747 1.090177 0.093934 51.00000 -1.50000 H92C 2 0.039900 1.100789 0.074226 51.00000 -1.50000 AFIX 0 C98 1 1.019099 0.223929 0.151216 21.00000 0.18264 0.10756 = 0.24045 -0.06850 -0.09765 0.03810 AFIX 137 H98A 2 1.047531 0.240448 0.175333 21.00000 -1.50000 H98B 2 1.011741 0.250538 0.124157 21.00000 -1.50000 H98C 2 1.062404 0.187340 0.139503 21.00000 -1.50000 AFIX 0 PART 2 C30A 1 0.837724 0.172511 0.167964 -21.00000 0.17888 0.10763 = 0.25534 -0.06591 -0.11345 0.01056 AFIX 33 H30D 2 0.783396 0.193736 0.152691 -21.00000 -1.50000 H30E 2 0.873587 0.139233 0.147906 -21.00000 -1.50000 H30F 2 0.811785 0.159409 0.199878 -21.00000 -1.50000 AFIX 0 C27A 1 0.907785 0.212204 0.173355 -21.00000 0.16483 0.09196 = 0.23419 -0.05715 -0.12529 0.02724 C98A 1 0.947601 0.226373 0.120244 -21.00000 0.18066 0.11910 = 0.22529 -0.06876 -0.10944 0.04508 AFIX 137 H98D 2 0.966723 0.191026 0.100888 -21.00000 -1.50000 H98E 2 1.004740 0.243266 0.119516 -21.00000 -1.50000 H98F 2 0.896360 0.253730 0.106953 -21.00000 -1.50000 AFIX 0 C1A 1 0.994502 0.181914 0.196967 -21.00000 0.16791 0.10541 = 0.23694 -0.04554 -0.12431 0.04163 AFIX 137 H1AA 2 0.972499 0.178140 0.231636 -21.00000 -1.50000 H1AB 2 1.045177 0.204465 0.191885 -21.00000 -1.50000 H1AC 2 1.021511 0.143686 0.182541 -21.00000 -1.50000 AFIX 0 C26A 1 0.408714 0.280143 0.161321 -31.00000 0.10836 0.11883 = 0.17644 -0.02395 -0.06835 -0.02568 AFIX 33 H26D 2 0.475282 0.259471 0.164360 -31.00000 -1.50000 H26E 2 0.367563 0.284770 0.193267 -31.00000 -1.50000 H26F 2 0.381267 0.258290 0.140367 -31.00000 -1.50000 AFIX 0 C25A 1 0.308509 0.369670 0.135332 -31.00000 0.10466 0.13331 = 0.17847 -0.02102 -0.06242 -0.03162 AFIX 137 H25D 2 0.306430 0.409314 0.124605 -31.00000 -1.50000 H25E 2 0.267003 0.369772 0.166965 -31.00000 -1.50000 H25F 2 0.284448 0.349110 0.112005 -31.00000 -1.50000 AFIX 0 C97A 1 0.467448 0.326652 0.086519 -31.00000 0.11786 0.14034 = 0.16005 -0.03131 -0.07566 -0.00552 AFIX 137 H97D 2 0.449772 0.293096 0.074291 -31.00000 -1.50000 H97E 2 0.538289 0.318499 0.086404 -31.00000 -1.50000 H97F 2 0.449168 0.359758 0.065857 -31.00000 -1.50000 AFIX 0 C78A 1 0.261326 1.132776 0.317395 -41.00000 0.21025 0.11636 = 0.24264 -0.03555 -0.08347 0.01289 AFIX 137 H78D 2 0.322606 1.117998 0.329773 -41.00000 -1.50000 H78E 2 0.211251 1.112696 0.333031 -41.00000 -1.50000 H78F 2 0.239041 1.174009 0.324314 -41.00000 -1.50000 AFIX 0 C96A 1 0.194187 1.146226 0.237082 -41.00000 0.21734 0.10988 = 0.24182 -0.00049 -0.08441 0.03599 AFIX 33 H96D 2 0.214300 1.137150 0.202624 -41.00000 -1.50000 H96E 2 0.138949 1.128785 0.250118 -41.00000 -1.50000 H96F 2 0.174269 1.187983 0.241507 -41.00000 -1.50000 AFIX 0 C95A 1 0.374509 1.142257 0.239267 -41.00000 0.21738 0.09260 = 0.21464 0.00096 -0.06915 0.02266 AFIX 33 H95D 2 0.427504 1.126127 0.257328 -41.00000 -1.50000 H95E 2 0.393247 1.128454 0.205832 -41.00000 -1.50000 H95F 2 0.362618 1.184276 0.239763 -41.00000 -1.50000 AFIX 0 C93A 1 0.003135 1.030751 0.090893 -51.00000 0.18456 0.20970 = 0.16872 -0.01336 -0.06905 0.07854 AFIX 137 H93D 2 -0.030291 1.061520 0.071767 -51.00000 -1.50000 H93E 2 -0.005709 1.043737 0.124366 -51.00000 -1.50000 H93F 2 -0.024685 0.996836 0.089906 -51.00000 -1.50000 AFIX 0 C94A 1 0.128120 0.996233 0.017599 -51.00000 0.22289 0.21897 = 0.12449 -0.02849 -0.09225 0.02753 AFIX 33 H94D 2 0.198303 0.986449 0.004428 -51.00000 -1.50000 H94E 2 0.100178 0.962491 0.015885 -51.00000 -1.50000 H94F 2 0.095093 1.027508 -0.001213 -51.00000 -1.50000 AFIX 0 C92A 1 0.149093 1.072445 0.071365 -51.00000 0.23863 0.21551 = 0.19143 0.00403 -0.01186 0.08260 AFIX 33 H92D 2 0.140217 1.085125 0.104927 -51.00000 -1.50000 H92E 2 0.218600 1.066179 0.057072 -51.00000 -1.50000 H92F 2 0.110588 1.101963 0.053087 -51.00000 -1.50000 AFIX 0 C76A 1 0.165519 0.813962 -0.006865 -61.00000 0.14373 0.22192 = 0.11089 0.00381 -0.03033 -0.04582 AFIX 33 H76D 2 0.208886 0.840554 -0.006324 -61.00000 -1.50000 H76E 2 0.147988 0.813754 -0.039068 -61.00000 -1.50000 H76F 2 0.105909 0.826334 0.016941 -61.00000 -1.50000 AFIX 0 C74A 1 0.300994 0.733387 -0.039341 -61.00000 0.13542 0.20044 = 0.09600 -0.01907 -0.03426 -0.05608 AFIX 33 H74D 2 0.350610 0.756404 -0.040899 -61.00000 -1.50000 H74E 2 0.331778 0.692677 -0.036452 -61.00000 -1.50000 H74F 2 0.271763 0.739166 -0.068766 -61.00000 -1.50000 AFIX 0 C75A 1 0.146859 0.713713 0.004004 -61.00000 0.14546 0.20450 = 0.13502 -0.02725 -0.02971 -0.06773 AFIX 33 H75D 2 0.124846 0.717574 -0.027359 -61.00000 -1.50000 H75E 2 0.179333 0.673664 0.008665 -61.00000 -1.50000 H75F 2 0.090208 0.725146 0.029682 -61.00000 -1.50000 AFIX 0 O03X 4 0.484025 0.215893 0.475949 -71.00000 0.09714 0.11650 = 0.12801 0.00500 -0.02131 -0.03526 RB 5 0.595766 0.292422 0.421245 -71.00000 0.08752 0.08635 = 0.08684 -0.01072 -0.02006 -0.01438 O2A 4 0.549999 0.409888 0.396149 -71.00000 0.08674 0.11354 = 0.11976 0.00156 -0.02136 -0.01437 O02Y 4 0.732237 0.206015 0.359594 -71.00000 0.10765 0.12739 = 0.13002 -0.02445 -0.02514 -0.00398 O1 4 0.531394 0.308425 0.525440 -71.00000 0.09852 0.10253 = 0.10815 -0.00449 -0.00709 -0.03686 O00L 4 0.807206 0.275731 0.420905 -71.00000 0.08036 0.12547 = 0.11099 -0.01498 -0.00659 -0.01858 O86A 4 0.464247 0.332829 0.351160 -71.00000 0.09518 0.12208 = 0.11205 0.00005 -0.02988 -0.02010 N02O 3 0.669248 0.377711 0.474036 -71.00000 0.08404 0.11773 = 0.10876 -0.00171 -0.01294 -0.02268 N0 3 0.519857 0.204767 0.369669 -71.00000 0.10482 0.12983 = 0.13136 -0.01032 -0.03072 -0.02411 C84A 1 0.549253 0.448057 0.432026 -71.00000 0.08936 0.10859 = 0.11176 -0.00062 -0.01930 -0.02190 AFIX 23 H84C 2 0.495294 0.446153 0.458999 -71.00000 -1.20000 H84D 2 0.538616 0.487701 0.419299 -71.00000 -1.20000 AFIX 0 C89A 1 0.480529 0.430214 0.365564 -71.00000 0.08715 0.11302 = 0.11086 0.00918 -0.02656 -0.01253 AFIX 23 H89C 2 0.493954 0.465295 0.348608 -71.00000 -1.20000 H89D 2 0.413484 0.439501 0.384522 -71.00000 -1.20000 AFIX 0 C03P 1 0.826251 0.199650 0.366708 -71.00000 0.10087 0.13263 = 0.12872 -0.02364 -0.01081 -0.01237 AFIX 23 H6 2 0.869074 0.182052 0.337020 -71.00000 -1.20000 HG 2 0.836171 0.171209 0.392796 -71.00000 -1.20000 AFIX 0 C87A 1 0.696211 0.154143 0.356871 -71.00000 0.11659 0.13883 = 0.13958 -0.02797 -0.02567 -0.00470 AFIX 23 H87C 2 0.683835 0.137252 0.389317 -71.00000 -1.20000 H87D 2 0.744757 0.125389 0.335599 -71.00000 -1.20000 AFIX 0 C04B 1 0.504984 0.260773 0.550293 -71.00000 0.10476 0.10718 = 0.11219 0.00551 -0.00116 -0.03105 AFIX 23 H04U 2 0.471012 0.271634 0.583512 -71.00000 -1.20000 H04V 2 0.563550 0.229671 0.551903 -71.00000 -1.20000 AFIX 0 C83A 1 0.597915 0.329629 0.548610 -71.00000 0.09435 0.10822 = 0.10205 -0.00282 -0.01248 -0.03393 AFIX 23 H83C 2 0.659945 0.300369 0.547092 -71.00000 -1.20000 H83D 2 0.569537 0.337914 0.582962 -71.00000 -1.20000 AFIX 0 C04N 1 0.827373 0.328977 0.427948 -71.00000 0.08227 0.12734 = 0.10915 -0.01481 -0.01031 -0.01760 AFIX 23 H04W 2 0.809894 0.354372 0.400800 -71.00000 -1.20000 H04X 2 0.898707 0.323912 0.427413 -71.00000 -1.20000 AFIX 0 C86A 1 0.862609 0.248143 0.378569 -71.00000 0.09173 0.12695 = 0.11865 -0.01933 -0.00560 -0.02038 AFIX 23 H86C 2 0.931854 0.235052 0.382928 -71.00000 -1.20000 H86D 2 0.860280 0.275783 0.351571 -71.00000 -1.20000 AFIX 0 C99 1 0.435605 0.241538 0.520528 -71.00000 0.09945 0.10839 = 0.11302 0.00927 -0.01252 -0.03498 AFIX 23 H99A 2 0.402474 0.213809 0.539707 -71.00000 -1.20000 H99B 2 0.384470 0.275367 0.514481 -71.00000 -1.20000 AFIX 0 C1B 1 0.420093 0.200612 0.448273 -71.00000 0.10239 0.12320 = 0.13320 -0.00019 -0.02579 -0.03583 AFIX 23 H1BA 2 0.373944 0.235461 0.439564 -71.00000 -1.20000 H1BB 2 0.381525 0.175136 0.467136 -71.00000 -1.20000 AFIX 0 C85A 1 0.470056 0.291003 0.316595 -71.00000 0.09984 0.12504 = 0.11658 -0.00305 -0.03929 -0.01680 AFIX 23 H85C 2 0.536132 0.282808 0.296601 -71.00000 -1.20000 H85D 2 0.421305 0.305059 0.295166 -71.00000 -1.20000 AFIX 0 C90A 1 0.489912 0.382794 0.329804 -71.00000 0.09481 0.12057 = 0.11154 0.00642 -0.02900 -0.01707 AFIX 23 H90C 2 0.447358 0.397121 0.305556 -71.00000 -1.20000 H90D 2 0.558458 0.372694 0.312687 -71.00000 -1.20000 AFIX 0 C0 1 0.646911 0.432512 0.449777 -71.00000 0.09172 0.11209 = 0.11001 -0.00004 -0.01556 -0.02279 AFIX 23 H0A 2 0.699532 0.432692 0.421761 -71.00000 -1.20000 H0B 2 0.649156 0.463115 0.472192 -71.00000 -1.20000 AFIX 0 C1C 1 0.772832 0.358244 0.475005 -71.00000 0.07881 0.11941 = 0.10539 -0.00690 -0.01446 -0.02150 AFIX 23 H1CA 2 0.782337 0.330987 0.501946 -71.00000 -1.20000 H1CB 2 0.800470 0.391483 0.480837 -71.00000 -1.20000 AFIX 0 C82A 1 0.618743 0.385992 0.522749 -71.00000 0.08715 0.11533 = 0.11074 -0.00383 -0.01451 -0.02975 AFIX 23 H82C 2 0.555524 0.413822 0.522863 -71.00000 -1.20000 H82D 2 0.658187 0.403161 0.541596 -71.00000 -1.20000 AFIX 0 C1D 1 0.479436 0.170001 0.403155 -71.00000 0.10475 0.12493 = 0.14000 -0.00790 -0.03380 -0.03030 AFIX 23 H1DA 2 0.532854 0.139569 0.412415 -71.00000 -1.20000 H1DB 2 0.436714 0.151011 0.387937 -71.00000 -1.20000 AFIX 0 C1E 1 0.449754 0.235675 0.342260 -71.00000 0.09981 0.12684 = 0.12701 -0.00677 -0.03883 -0.02660 AFIX 23 H1EA 2 0.385874 0.246000 0.364063 -71.00000 -1.20000 H1EB 2 0.442373 0.209252 0.317435 -71.00000 -1.20000 AFIX 0 C88A 1 0.602992 0.171402 0.336743 -71.00000 0.11279 0.13563 = 0.13676 -0.01660 -0.03371 -0.01206 AFIX 23 H88C 2 0.615128 0.194294 0.307272 -71.00000 -1.20000 H88D 2 0.584842 0.136253 0.327072 -71.00000 -1.20000 AFIX 0 C04F 1 0.767471 0.665343 0.012053 -81.00000 0.10752 0.15582 = 0.10347 -0.01912 0.00474 -0.02352 AFIX 23 H04Y 2 0.731016 0.702612 0.001389 -81.00000 -1.20000 HH 2 0.760859 0.635131 -0.009636 -81.00000 -1.20000 AFIX 0 RB1 5 0.858646 0.559795 0.105584 -81.00000 0.11047 0.23611 = 0.08427 -0.02877 0.00064 -0.07136 O00T 4 0.694091 0.533902 0.076433 -81.00000 0.10974 0.17531 = 0.11267 -0.01900 -0.00132 -0.03666 O3 4 1.067285 0.541287 0.069861 -81.00000 0.09994 0.15625 = 0.08011 -0.00016 -0.00322 -0.03299 O0 4 0.871169 0.558345 0.204243 -81.00000 0.10729 0.18544 = 0.08325 -0.01646 0.00094 -0.06136 O4 4 0.842586 0.439875 0.099589 -81.00000 0.10030 0.17343 = 0.09786 -0.01206 0.00738 -0.03930 O01T 4 0.766166 0.661877 0.161646 -81.00000 0.10532 0.18456 = 0.09664 -0.03617 0.01651 -0.04634 O00O 4 0.935030 0.613187 0.014722 -81.00000 0.10610 0.15106 = 0.09701 -0.00945 0.01371 -0.02245 N02Q 3 1.001567 0.464433 0.148068 -81.00000 0.10703 0.17671 = 0.07953 -0.00557 -0.01416 -0.04786 N03N 3 0.723612 0.654280 0.060521 -81.00000 0.10314 0.16535 = 0.10650 -0.02826 -0.00143 -0.02859 C100 1 0.645232 0.576262 0.050383 -81.00000 0.11028 0.17203 = 0.10728 -0.02447 0.00460 -0.02918 AFIX 23 H10A 2 0.579423 0.568177 0.051559 -81.00000 -1.20000 H10B 2 0.678730 0.569643 0.016539 -81.00000 -1.20000 AFIX 0 C1F 1 0.684849 0.478542 0.076208 -81.00000 0.10266 0.17610 = 0.10746 -0.01840 0.00462 -0.04934 AFIX 23 H1FA 2 0.700797 0.464745 0.042371 -81.00000 -1.20000 H1FB 2 0.615227 0.477961 0.087912 -81.00000 -1.20000 AFIX 0 C02S 1 1.092437 0.555784 0.019525 -81.00000 0.09996 0.15568 = 0.07832 -0.00533 0.00422 -0.02655 AFIX 23 H02U 2 1.076231 0.527875 -0.001301 -81.00000 -1.20000 H02V 2 1.163619 0.554293 0.011371 -81.00000 -1.20000 AFIX 0 C03Y 1 1.128291 0.488185 0.080770 -81.00000 0.10588 0.16643 = 0.08680 -0.00063 -0.00563 -0.03036 AFIX 23 H8 2 1.198148 0.490377 0.074060 -81.00000 -1.20000 HI 2 1.119324 0.456596 0.061262 -81.00000 -1.20000 AFIX 0 C79A 1 0.947584 0.520427 0.223022 -81.00000 0.10672 0.18089 = 0.07990 -0.01074 -0.01454 -0.06322 AFIX 23 H79C 2 0.927603 0.516620 0.258229 -81.00000 -1.20000 H79D 2 1.006668 0.536875 0.217743 -81.00000 -1.20000 AFIX 0 C80A 1 0.825829 0.611099 0.229736 -81.00000 0.10600 0.18767 = 0.09100 -0.02497 0.00835 -0.06019 AFIX 23 H80C 2 0.875040 0.634952 0.228292 -81.00000 -1.20000 H80D 2 0.805460 0.602234 0.264060 -81.00000 -1.20000 AFIX 0 C02X 1 0.897236 0.400525 0.127524 -81.00000 0.11070 0.17541 = 0.09470 -0.01041 -0.00661 -0.03510 AFIX 23 H02W 2 0.899522 0.361193 0.116579 -81.00000 -1.20000 H02X 2 0.863758 0.404475 0.161503 -81.00000 -1.20000 AFIX 0 C1G 1 0.741608 0.439887 0.103264 -81.00000 0.09941 0.17457 = 0.10666 -0.01306 0.00605 -0.04948 AFIX 23 H1GA 2 0.736876 0.400841 0.094706 -81.00000 -1.20000 H1GB 2 0.711336 0.446444 0.137580 -81.00000 -1.20000 AFIX 0 C1H 1 0.679247 0.690851 0.148452 -81.00000 0.11149 0.17637 = 0.10491 -0.03202 0.01569 -0.03507 AFIX 23 H1HA 2 0.653849 0.727063 0.167126 -81.00000 -1.20000 H1HB 2 0.629714 0.667007 0.155060 -81.00000 -1.20000 AFIX 0 C1I 1 0.739256 0.645025 0.210852 -81.00000 0.10826 0.18883 = 0.09319 -0.02917 0.01684 -0.05218 AFIX 23 H1IA 2 0.689076 0.621796 0.212528 -81.00000 -1.20000 H1IB 2 0.710409 0.679728 0.231130 -81.00000 -1.20000 AFIX 0 C02K 1 1.036871 0.613692 0.011417 -81.00000 0.10377 0.15286 = 0.08758 -0.00768 0.01043 -0.02692 AFIX 23 H02Y 2 1.044899 0.640433 0.035827 -81.00000 -1.20000 HJ 2 1.062083 0.627182 -0.020895 -81.00000 -1.20000 AFIX 0 C1J 1 0.873443 0.666913 0.007196 -81.00000 0.10873 0.15212 = 0.09819 -0.00960 0.01126 -0.02140 AFIX 23 H1JA 2 0.895553 0.680608 -0.025508 -81.00000 -1.20000 H1JB 2 0.880563 0.694989 0.030729 -81.00000 -1.20000 AFIX 0 C1K 1 0.999457 0.407944 0.125176 -81.00000 0.11500 0.17971 = 0.09153 -0.00757 -0.00802 -0.03493 AFIX 23 H1KA 2 1.031805 0.406899 0.091045 -81.00000 -1.20000 H1KB 2 1.036751 0.375687 0.142087 -81.00000 -1.20000 AFIX 0 C04K 1 1.095442 0.478011 0.135838 -81.00000 0.10878 0.17111 = 0.09021 -0.00070 -0.01148 -0.03958 AFIX 23 H04Z 2 1.144804 0.446297 0.146743 -81.00000 -1.20000 HK 2 1.095020 0.513040 0.153819 -81.00000 -1.20000 AFIX 0 C77A 1 0.971464 0.464393 0.200871 -81.00000 0.11188 0.17848 = 0.08014 -0.00767 -0.01605 -0.05324 AFIX 23 H77C 2 0.913600 0.446972 0.208513 -81.00000 -1.20000 H77D 2 1.025189 0.439818 0.215270 -81.00000 -1.20000 AFIX 0 C1L 1 0.629323 0.635466 0.058313 -81.00000 0.10504 0.17082 = 0.11336 -0.02674 0.00155 -0.03216 AFIX 23 H1LA 2 0.583587 0.645809 0.089011 -81.00000 -1.20000 H1LB 2 0.598181 0.656306 0.032008 -81.00000 -1.20000 AFIX 0 C81A 1 0.698296 0.703306 0.096687 -81.00000 0.11095 0.17111 = 0.11138 -0.02807 0.00678 -0.02808 AFIX 23 H81C 2 0.752757 0.723678 0.091191 -81.00000 -1.20000 H81D 2 0.639492 0.730579 0.088860 -81.00000 -1.20000 AFIX 0 C101 1 -0.209008 0.782058 0.300661 -91.00000 0.07619 0.13928 = 0.11408 0.00182 0.00920 -0.02838 AFIX 23 H10C 2 -0.280142 0.784155 0.310234 -91.00000 -1.20000 H10D 2 -0.190259 0.810112 0.320344 -91.00000 -1.20000 AFIX 0 RB2 5 0.057616 0.700560 0.272793 -91.00000 0.07628 0.22187 = 0.08763 -0.00857 0.00187 -0.07399 O5 4 0.223982 0.719052 0.306099 -91.00000 0.08695 0.10117 = 0.10724 -0.01608 -0.00897 -0.03104 O00C 4 0.036892 0.705337 0.173304 -91.00000 0.08587 0.12435 = 0.10507 -0.00635 -0.01007 -0.02564 O6 4 -0.017508 0.640463 0.355240 -91.00000 0.08254 0.11542 = 0.09022 -0.00914 0.00523 -0.03770 O7 4 0.080042 0.816303 0.283857 -91.00000 0.09319 0.11312 = 0.12354 0.00411 0.00408 -0.02551 O8 4 0.144639 0.600718 0.210220 -91.00000 0.08110 0.11826 = 0.07865 -0.00332 -0.01441 -0.02729 O00G 4 -0.152441 0.722882 0.308645 -91.00000 0.07341 0.13439 = 0.10417 -0.00432 0.00676 -0.02768 N00Q 3 0.193098 0.600302 0.310960 -91.00000 0.08133 0.10402 = 0.07778 -0.01431 -0.01144 -0.03413 N01Y 3 -0.080565 0.799195 0.232332 -91.00000 0.08774 0.13572 = 0.12592 0.00608 0.00462 -0.02124 C02I 1 0.276763 0.676671 0.334720 -91.00000 0.08521 0.10338 = 0.09546 -0.01831 -0.01259 -0.02934 AFIX 23 H02Z 2 0.242245 0.679549 0.368523 -91.00000 -1.20000 HL 2 0.343088 0.683636 0.334345 -91.00000 -1.20000 AFIX 0 C1M 1 0.223059 0.776583 0.318309 -91.00000 0.08917 0.10537 = 0.11239 -0.01123 -0.00411 -0.02991 AFIX 23 H1MA 2 0.290827 0.780108 0.319472 -91.00000 -1.20000 H1MB 2 0.183635 0.786019 0.350742 -91.00000 -1.20000 AFIX 0 C03B 1 -0.046588 0.741511 0.158224 -91.00000 0.08491 0.12811 = 0.10903 -0.00248 -0.01022 -0.02446 AFIX 23 H9 2 -0.106017 0.726500 0.169842 -91.00000 -1.20000 HM 2 -0.037437 0.743745 0.122593 -91.00000 -1.20000 AFIX 0 C1N 1 0.065192 0.650994 0.148400 -91.00000 0.08636 0.12542 = 0.10245 -0.00416 -0.00986 -0.02239 AFIX 23 H1NA 2 0.072927 0.657236 0.113122 -91.00000 -1.20000 H1NB 2 0.013919 0.628693 0.157632 -91.00000 -1.20000 AFIX 0 C01L 1 -0.123010 0.647469 0.362948 -91.00000 0.07600 0.12257 = 0.09426 -0.00701 0.00287 -0.03750 AFIX 23 H01G 2 -0.140706 0.622874 0.339761 -91.00000 -1.20000 H01H 2 -0.145443 0.634621 0.395907 -91.00000 -1.20000 AFIX 0 C01{ 1 0.037424 0.584425 0.360494 -91.00000 0.09138 0.11366 = 0.08173 -0.00945 0.00297 -0.03539 AFIX 23 H01I 2 0.031051 0.559386 0.334398 -91.00000 -1.20000 H01J 2 0.012473 0.568374 0.391787 -91.00000 -1.20000 AFIX 0 C1O 1 0.180918 0.818361 0.282376 -91.00000 0.09200 0.11057 = 0.11842 -0.00473 -0.00234 -0.02940 AFIX 23 H1OA 2 0.185588 0.857656 0.290226 -91.00000 -1.20000 H1OB 2 0.218234 0.808269 0.249608 -91.00000 -1.20000 AFIX 0 C03V 1 0.036724 0.855685 0.250907 -91.00000 0.09457 0.11695 = 0.12657 0.00279 0.00320 -0.02310 AFIX 23 H11 2 0.074798 0.847108 0.218084 -91.00000 -1.20000 HN 2 0.039214 0.895090 0.259641 -91.00000 -1.20000 AFIX 0 C1P 1 0.230942 0.567736 0.224018 -91.00000 0.07983 0.11102 = 0.07502 -0.00776 -0.01254 -0.02572 AFIX 23 H1PA 2 0.282731 0.590095 0.218655 -91.00000 -1.20000 H1PB 2 0.254169 0.532568 0.203850 -91.00000 -1.20000 AFIX 0 C1Q 1 0.158439 0.619155 0.161408 -91.00000 0.08359 0.11917 = 0.08929 -0.00555 -0.01352 -0.02387 AFIX 23 H1QA 2 0.185230 0.585331 0.139896 -91.00000 -1.20000 H1QB 2 0.206402 0.644079 0.156907 -91.00000 -1.20000 AFIX 0 C1R 1 -0.172385 0.706195 0.357099 -91.00000 0.07336 0.12951 = 0.09958 -0.00758 0.00303 -0.03424 AFIX 23 H1RA 2 -0.243938 0.710327 0.367102 -91.00000 -1.20000 H1RB 2 -0.150092 0.731479 0.377946 -91.00000 -1.20000 AFIX 0 C02G 1 0.144837 0.586446 0.358249 -91.00000 0.08750 0.11054 = 0.07368 -0.00583 -0.00688 -0.03354 AFIX 23 H02 2 0.148855 0.615414 0.381771 -91.00000 -1.20000 HO 2 0.180800 0.548641 0.368161 -91.00000 -1.20000 AFIX 0 C02N 1 0.285065 0.617710 0.315308 -91.00000 0.08143 0.10578 = 0.08698 -0.01825 -0.01316 -0.03130 AFIX 23 H12 2 0.326250 0.614583 0.282950 -91.00000 -1.20000 HP 2 0.320642 0.589581 0.336315 -91.00000 -1.20000 AFIX 0 C02P 1 0.212522 0.551095 0.277102 -91.00000 0.07929 0.10709 = 0.07953 -0.00933 -0.01341 -0.02751 AFIX 23 H14 2 0.155722 0.532622 0.282792 -91.00000 -1.20000 HQ 2 0.270417 0.522425 0.284206 -91.00000 -1.20000 AFIX 0 C03L 1 -0.056364 0.799853 0.179831 -91.00000 0.08495 0.13117 = 0.12064 0.00206 -0.00743 -0.02079 AFIX 23 H15 2 0.006048 0.812478 0.170344 -91.00000 -1.20000 HR 2 -0.108295 0.827875 0.166856 -91.00000 -1.20000 AFIX 0 C1S 1 -0.069478 0.852873 0.250759 -91.00000 0.09225 0.12853 = 0.12900 0.00430 0.00542 -0.02093 AFIX 23 H1SA 2 -0.105974 0.858709 0.284127 -91.00000 -1.20000 H1SB 2 -0.099372 0.884735 0.230907 -91.00000 -1.20000 AFIX 0 C1T 1 -0.186356 0.795504 0.248636 -91.00000 0.08163 0.13832 = 0.12263 0.00408 0.00626 -0.02694 AFIX 23 H1TA 2 -0.229548 0.832575 0.242044 -91.00000 -1.20000 H1TB 2 -0.201094 0.765458 0.229464 -91.00000 -1.20000 AFIX 0 C42A 1 1.185885 0.398203 0.347152 -101.00000 0.05730 0.11818 = 0.12743 -0.00454 -0.00193 -0.00606 AFIX 137 H42D 2 1.150554 0.416236 0.377778 -101.00000 -1.50000 H42E 2 1.183666 0.427131 0.321612 -101.00000 -1.50000 H42F 2 1.254278 0.381709 0.350203 -101.00000 -1.50000 AFIX 0 C43A 1 1.199762 0.323341 0.286394 -101.00000 0.08530 0.09764 = 0.12074 -0.02493 -0.02835 0.00410 AFIX 137 H43D 2 1.257714 0.295493 0.293398 -101.00000 -1.50000 H43E 2 1.220480 0.353720 0.265729 -101.00000 -1.50000 H43F 2 1.160558 0.303898 0.269811 -101.00000 -1.50000 AFIX 0 C41A 1 1.142486 0.305478 0.373306 -101.00000 0.07891 0.08511 = 0.15783 -0.00488 -0.03434 0.01972 AFIX 137 H41D 2 1.211263 0.287603 0.374480 -101.00000 -1.50000 H41E 2 1.108280 0.276062 0.366371 -101.00000 -1.50000 H41F 2 1.111339 0.323677 0.404468 -101.00000 -1.50000 AFIX 0 C72A 1 0.530039 1.005922 0.404213 -111.00000 0.21304 0.11640 = 0.14012 -0.01240 -0.06182 -0.05418 AFIX 137 H72D 2 0.501336 1.012156 0.374645 -111.00000 -1.50000 H72E 2 0.576462 1.030777 0.404169 -111.00000 -1.50000 H72F 2 0.477900 1.015100 0.432305 -111.00000 -1.50000 AFIX 0 C71A 1 0.560332 0.930125 0.460628 -111.00000 0.19047 0.11257 = 0.12750 -0.01893 -0.09405 -0.04426 AFIX 137 H71D 2 0.489635 0.942849 0.471744 -111.00000 -1.50000 H71E 2 0.595589 0.950740 0.478597 -111.00000 -1.50000 H71F 2 0.580607 0.888759 0.466039 -111.00000 -1.50000 AFIX 0 C73A 1 0.697457 0.937172 0.392037 -111.00000 0.20560 0.15509 = 0.15519 -0.01001 -0.09322 -0.05537 AFIX 137 H73D 2 0.725369 0.903795 0.370758 -111.00000 -1.50000 H73E 2 0.727888 0.932273 0.421103 -111.00000 -1.50000 H73F 2 0.709969 0.971993 0.375147 -111.00000 -1.50000 AFIX 0 HKLF 4 REM 3a_a.res in P-1 REM wR2 = 0.3132, GooF = S = 1.004, Restrained GooF = 0.972 for all data REM R1 = 0.0918 for 12035 Fo > 4sig(Fo) and 0.1852 for all 30165 data REM 2616 parameters refined using 3515 restraints END WGHT 0.1450 4.3307 REM Highest difference peak 0.429, deepest hole -0.312, 1-sigma level 0.051 Q1 1 0.8227 0.6389 0.1065 11.00000 0.05 0.43 Q2 1 0.0545 0.6995 0.3224 11.00000 0.05 0.39 Q3 1 0.8995 0.4812 0.1079 11.00000 0.05 0.38 Q4 1 0.2624 0.6427 0.0114 11.00000 0.05 0.35 Q5 1 0.2603 0.7148 0.0902 11.00000 0.05 0.35 Q6 1 0.5754 0.3595 0.4210 11.00000 0.05 0.34 Q7 1 0.0985 0.6108 0.2750 11.00000 0.05 0.34 Q8 1 0.4359 1.1420 0.2396 11.00000 0.05 0.34 Q9 1 -0.0032 0.9417 0.0790 11.00000 0.05 0.32 Q10 1 0.5890 0.2992 0.4656 11.00000 0.05 0.31 Q11 1 0.6368 0.2515 0.4154 11.00000 0.05 0.29 Q12 1 0.9178 0.4976 0.1520 11.00000 0.05 0.27 Q13 1 0.6091 0.3024 0.3765 11.00000 0.05 0.27 Q14 1 0.5695 0.2494 0.5098 11.00000 0.05 0.27 Q15 1 0.2183 0.5511 0.4137 11.00000 0.05 0.26 Q16 1 0.8598 0.5611 0.1522 11.00000 0.05 0.26 Q17 1 0.6640 0.1853 0.3087 11.00000 0.05 0.25 Q18 1 0.8225 0.1614 0.2151 11.00000 0.05 0.25 Q19 1 0.5367 0.2674 0.3474 11.00000 0.05 0.24 Q20 1 0.6581 0.3348 0.5022 11.00000 0.05 0.23 ; _shelx_res_checksum 52790 _shelx_fab_file ; -16 -13 1 0.9822 -0.1274 -16 -12 1 1.5820 -0.0967 -16 -12 2 -0.5955 -0.0017 -16 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15 4 7 2.8310 -0.0298 15 4 8 2.9214 0.0470 15 4 9 3.2775 -0.0276 15 4 10 1.6603 0.0048 15 4 11 0.2892 0.0179 15 4 12 -1.6748 -0.0383 15 4 13 -0.8430 -0.0165 15 4 14 -0.0358 0.0049 15 4 15 2.2982 -0.0279 15 4 16 0.2655 0.0212 15 4 17 1.7419 -0.0055 15 4 18 -0.7749 -0.0279 15 4 19 -0.5462 0.0085 15 4 20 -2.9720 -0.0097 15 5 1 -0.8750 0.1420 15 5 2 4.8636 -0.1618 15 5 3 -0.0733 0.0954 15 5 4 -7.4535 -0.0392 15 5 5 -0.0573 -0.0190 15 5 6 0.8087 0.0372 15 5 7 1.2479 -0.0187 15 5 8 1.5144 -0.0214 15 5 9 3.5418 0.0346 15 5 10 1.4135 -0.0198 15 5 11 1.6607 0.0194 15 5 12 -0.6373 0.0256 15 5 13 -1.8322 -0.0110 15 5 14 1.5847 -0.0100 15 5 15 3.6896 0.0386 15 5 16 4.5125 -0.0571 15 5 17 3.0472 0.0523 15 5 18 3.1617 -0.0365 15 5 19 -0.5185 0.0222 15 5 20 -1.8489 -0.0119 15 6 1 -1.2188 0.0746 15 6 2 6.0252 0.0051 15 6 3 1.3964 -0.0639 15 6 4 -4.1959 0.0513 15 6 5 3.3212 -0.0226 15 6 6 3.7386 -0.0219 15 6 7 -0.5069 0.0660 15 6 8 -0.7344 -0.0408 15 6 9 0.5450 0.0126 15 6 10 -0.9757 0.0027 15 6 11 1.5269 -0.0415 15 6 12 0.7258 0.0065 15 6 13 -2.4109 0.0098 15 6 14 3.1780 -0.0217 15 6 15 1.0331 0.0203 15 6 16 3.8797 0.0064 15 6 17 -0.4312 -0.0345 15 6 18 3.2319 0.0436 15 6 19 -1.0478 -0.0196 15 6 20 -2.1739 0.0048 15 7 0 -3.8671 0.1622 15 7 1 1.1353 -0.1959 15 7 2 5.6510 0.1615 15 7 3 1.3017 -0.0761 15 7 4 -3.4851 0.0006 15 7 5 2.4733 0.0199 15 7 6 0.9819 -0.0268 15 7 7 -2.7773 -0.0238 15 7 8 -4.1470 0.0451 15 7 9 0.5769 -0.0428 15 7 10 -3.1187 0.0243 15 7 11 1.4012 0.0165 15 7 12 0.7044 -0.0153 15 7 13 -3.0024 0.0105 15 7 14 3.2688 0.0155 15 7 15 -1.1154 -0.0556 15 7 16 0.9170 0.0380 15 7 17 -2.4634 -0.0443 15 7 18 1.5658 0.0145 15 7 19 -0.9425 0.0092 15 7 20 -3.5381 -0.0112 15 8 0 -3.2916 0.0300 15 8 1 0.0723 0.0231 15 8 2 6.9090 -0.0900 15 8 3 -0.4774 0.1077 15 8 4 -0.0884 -0.0540 15 8 5 1.5747 0.0229 15 8 6 0.5244 0.0560 15 8 7 -2.3691 -0.0485 15 8 8 -4.2457 0.0222 15 8 9 1.3806 0.0054 15 8 10 -2.3890 -0.0489 15 8 11 1.8883 0.0065 15 8 12 0.9019 -0.0105 15 8 13 -1.4389 -0.0217 15 8 14 0.3345 0.0293 15 8 15 -0.9192 0.0284 15 8 16 -4.4751 -0.0182 15 8 17 -2.7428 0.0677 15 8 18 0.1940 -0.0285 15 8 19 0.3825 0.0212 15 8 20 -1.0445 -0.0076 15 9 0 -5.4106 -0.1782 15 9 1 -4.1788 0.1693 15 9 2 3.4568 -0.0941 15 9 3 -5.6025 0.0035 15 9 4 -0.7311 0.0160 15 9 5 -1.2113 -0.0375 15 9 6 2.5836 -0.0270 15 9 7 -0.6014 0.0304 15 9 8 -0.5615 -0.0551 15 9 9 1.0066 0.0560 15 9 10 -0.7657 0.0184 15 9 11 0.6574 -0.0213 15 9 12 -0.3220 0.0250 15 9 13 0.1917 -0.0159 15 9 14 -0.5018 -0.0562 15 9 15 2.7806 0.0198 15 9 16 -3.7802 -0.0497 15 9 17 -1.9344 0.0068 15 9 18 -0.2708 0.0141 15 9 19 -2.0460 -0.0301 15 9 20 -0.6784 -0.0374 15 10 0 -2.6590 0.0547 15 10 1 0.1782 -0.1376 15 10 2 2.9041 0.1414 15 10 3 -4.1587 -0.1043 15 10 4 -0.6426 0.0538 15 10 5 -1.7344 0.0423 15 10 6 2.3656 -0.0345 15 10 7 -1.4663 0.0242 15 10 8 -1.5131 -0.0001 15 10 9 -1.1273 -0.0573 15 10 10 0.3692 0.0158 15 10 11 -0.2571 -0.0252 15 10 12 0.6690 -0.0030 15 10 13 -0.9763 0.0462 15 10 14 0.3420 0.0112 15 10 15 1.2791 -0.0067 15 10 16 -1.3780 0.0589 15 10 17 -2.0413 -0.0204 15 10 18 1.0017 0.0107 15 10 19 -1.6585 -0.0147 15 11 0 -1.4014 0.1510 15 11 1 4.5410 -0.0797 15 11 2 2.8238 0.0024 15 11 3 -0.8035 0.0410 15 11 4 1.7418 -0.0775 15 11 5 0.1047 0.0050 15 11 6 2.8689 0.0296 15 11 7 -1.3186 -0.0498 15 11 8 -0.8705 0.0655 15 11 9 -1.3806 0.0018 15 11 10 2.5652 -0.0161 15 11 11 -1.1618 0.0340 15 11 12 2.6855 -0.0222 15 11 13 -1.6493 -0.0314 15 11 14 1.7564 0.0160 15 11 15 -0.4629 -0.0434 15 11 16 -0.7676 0.0133 15 11 17 -1.7126 0.0205 15 11 18 -1.0994 -0.0311 15 11 19 -2.1413 -0.0359 15 12 0 -0.4714 -0.1753 15 12 1 6.8157 0.1404 15 12 2 2.4917 -0.1224 15 12 3 1.1550 0.1007 15 12 4 3.4964 0.0198 15 12 5 -0.4027 -0.0263 15 12 6 0.8959 0.0406 15 12 7 -3.4075 -0.0039 15 12 8 -1.5418 -0.0526 15 12 9 -2.0522 0.0304 15 12 10 0.7777 -0.0313 15 12 11 -1.8133 -0.0149 15 12 12 -0.8074 0.0283 15 12 13 -1.1379 -0.0268 15 12 14 -2.2796 0.0056 15 12 15 -1.0950 0.0407 15 12 16 -1.8786 -0.0138 15 12 17 1.3340 -0.0021 15 12 18 -0.3899 0.0142 15 13 0 -1.5418 -0.0483 15 13 1 4.3126 -0.0212 15 13 2 0.7614 0.0813 15 13 3 1.3453 -0.0826 15 13 4 2.6154 0.0409 15 13 5 0.8412 -0.0189 15 13 6 0.7549 -0.0480 15 13 7 1.2721 0.0607 15 13 8 1.9448 -0.0159 15 13 9 3.0311 -0.0035 15 13 10 1.5506 0.0539 15 13 11 2.2793 -0.0346 15 13 12 -1.8218 -0.0134 15 13 13 2.1787 -0.0007 15 13 14 -3.6258 -0.0491 15 13 15 -0.6018 0.0167 15 13 16 -1.2188 0.0112 15 13 17 1.3399 -0.0226 15 14 0 -0.2835 0.1326 15 14 1 -0.2820 -0.1296 15 14 2 0.7442 0.0895 15 14 3 0.2084 0.0031 15 14 4 0.1041 -0.0431 15 14 5 0.0567 0.0240 15 14 6 -1.3851 -0.0174 15 14 7 1.6903 -0.0171 15 14 8 1.6470 0.0398 15 14 9 1.6406 -0.0481 15 14 10 1.9789 0.0195 15 14 11 2.2246 0.0163 15 14 12 -0.1170 -0.0245 15 14 13 1.9511 -0.0059 15 14 14 -2.2700 -0.0051 15 14 15 -1.1795 -0.0184 15 14 16 0.0131 -0.0198 15 15 0 0.2085 -0.0005 15 15 1 -5.0780 0.1126 15 15 2 -0.0673 -0.0915 15 15 3 -2.4550 0.0760 15 15 4 -1.1875 -0.0437 15 15 5 0.7557 -0.0476 15 15 6 0.5425 0.0524 15 15 7 5.0531 -0.0044 15 15 8 3.8104 0.0190 15 15 9 1.6672 0.0288 15 15 10 2.8484 0.0178 15 15 11 0.1413 0.0295 15 15 12 0.4758 0.0430 15 15 13 -0.7824 -0.0141 15 15 14 -1.8157 0.0098 15 15 15 -1.2899 0.0324 15 16 0 2.2575 -0.1135 15 16 1 -4.2121 0.0547 15 16 2 0.9983 -0.0129 15 16 3 -1.7352 -0.0271 15 16 4 -2.6389 0.0468 15 16 5 -0.8282 -0.0471 15 16 6 -3.6970 -0.0047 15 16 7 2.9468 0.0445 15 16 8 -0.1873 -0.0260 15 16 9 -0.0331 -0.0179 15 16 10 1.6500 0.0261 15 16 11 -1.5550 -0.0240 15 16 12 1.7094 -0.0073 15 16 13 -1.9419 0.0314 15 16 14 -0.6790 -0.0343 15 17 0 2.5947 0.0730 15 17 1 -2.5796 -0.1116 15 17 2 1.0140 0.0594 15 17 3 0.5131 -0.0059 15 17 4 -1.0446 -0.0087 15 17 5 -0.6281 0.0178 15 17 6 -2.6555 -0.0363 15 17 7 0.8618 0.0138 15 17 8 -0.7520 0.0259 15 17 9 -3.6723 -0.0551 15 17 10 -0.2773 0.0120 15 17 11 -5.2621 0.0278 15 17 12 0.5199 -0.0528 15 18 1 1.1103 -0.0563 15 18 2 1.5065 -0.0583 15 18 3 1.1590 0.0915 15 18 4 0.0723 -0.0075 15 18 5 -3.0133 0.0101 15 18 6 0.0797 0.0285 15 18 7 -0.9697 -0.0060 15 18 8 2.1220 -0.0087 15 18 9 -1.9839 -0.0449 16 -3 7 -1.8796 -0.0443 16 -3 8 -1.8105 -0.0101 16 -2 6 -0.1099 0.0627 16 -2 7 -3.6124 -0.0382 16 -2 8 -2.3068 0.0350 16 -2 9 -4.5216 -0.0399 16 -2 10 0.7031 0.0465 16 -2 11 -1.0201 -0.0274 16 -1 5 0.6127 -0.0099 16 -1 6 -1.6882 -0.0215 16 -1 7 -3.9119 0.0291 16 -1 8 -3.8943 -0.0432 16 -1 9 -2.2193 0.0080 16 -1 10 -1.7576 0.0263 16 -1 11 -0.4212 -0.0344 16 -1 12 -1.5225 0.1207 16 0 3 1.5931 -0.0718 16 0 4 -1.0533 0.0528 16 0 5 3.6727 0.0018 16 0 6 0.3798 -0.0119 16 0 7 1.9683 0.0423 16 0 8 -1.4346 -0.0174 16 0 9 5.1632 0.0007 16 0 10 -1.4055 -0.0252 16 0 11 1.9083 -0.0029 16 0 12 -3.6193 -0.0038 16 0 13 -2.0032 0.0346 16 1 3 -0.4160 0.0195 16 1 4 -2.7204 -0.0313 16 1 5 1.8291 -0.0303 16 1 6 -1.8516 0.0045 16 1 7 1.2221 -0.0495 16 1 8 -1.1663 0.0449 16 1 9 3.2761 -0.0158 16 1 10 -1.3592 -0.0087 16 1 11 -2.6548 0.0218 16 1 12 -3.3689 -0.0275 16 1 13 -3.9118 0.0172 16 1 14 -0.4745 -0.0024 16 2 2 2.1277 -0.1250 16 2 3 1.2569 0.0933 16 2 4 -0.2350 -0.0247 16 2 5 3.9249 0.0095 16 2 6 0.6848 0.0179 16 2 7 2.7399 0.0031 16 2 8 4.3824 -0.0219 16 2 9 3.1629 -0.0035 16 2 10 4.6304 -0.0225 16 2 11 -2.5964 -0.0139 16 2 12 1.3453 0.0169 16 2 13 -2.6600 -0.0287 16 2 14 0.8710 0.0301 16 2 15 -0.3788 0.0359 16 3 1 0.3231 -0.0064 16 3 2 -0.0587 0.0538 16 3 3 0.5583 -0.0682 16 3 4 -5.2148 0.0449 16 3 5 -0.4333 0.0077 16 3 6 -5.2646 -0.0200 16 3 7 -0.3625 0.0635 16 3 8 1.5544 -0.0327 16 3 9 3.1559 0.0159 16 3 10 3.4911 0.0059 16 3 11 0.2461 0.0039 16 3 12 1.4489 -0.0051 16 3 13 -0.6339 -0.0164 16 3 14 -0.9605 -0.0163 16 3 15 -0.0478 -0.0208 16 4 1 0.4607 -0.1286 16 4 2 -0.4391 0.0957 16 4 3 3.9357 -0.0659 16 4 4 -1.5783 -0.0001 16 4 5 1.8587 0.0132 16 4 6 -4.3496 0.0220 16 4 7 1.4878 -0.0050 16 4 8 0.1774 0.0341 16 4 9 6.1013 -0.0334 16 4 10 1.4320 -0.0070 16 4 11 3.9408 0.0227 16 4 12 1.7450 -0.0034 16 4 13 -0.4214 0.0190 16 4 14 -2.9303 0.0120 16 4 15 -3.0770 -0.0101 16 4 16 -1.3779 0.0111 16 5 1 -3.7741 0.0938 16 5 2 -2.2483 -0.0980 16 5 3 1.4265 0.0794 16 5 4 -0.5797 -0.0578 16 5 5 0.8025 -0.0023 16 5 6 -2.1604 0.0471 16 5 7 1.8884 -0.0123 16 5 8 1.1368 0.0284 16 5 9 3.9278 0.0159 16 5 10 -1.2596 -0.0143 16 5 11 1.2568 -0.0071 16 5 12 1.8692 0.0178 16 5 13 -1.9651 -0.0327 16 5 14 -1.9118 -0.0004 16 5 15 -4.1730 0.0126 16 5 16 -1.0592 -0.0555 16 6 2 -1.8794 -0.0303 16 6 3 4.7206 -0.0009 16 6 4 -0.2233 0.0267 16 6 6 -1.5265 -0.0020 16 6 7 0.2332 0.0390 16 6 8 0.5987 -0.0362 16 6 9 0.6766 0.0243 16 6 10 -2.0922 0.0047 16 6 11 1.2103 -0.0101 16 6 12 2.9286 0.0229 16 6 13 -1.7774 0.0121 16 6 14 -0.6411 -0.0021 16 6 15 -4.0052 0.0197 16 6 16 -0.5257 0.0090 16 7 1 -1.9167 -0.1398 16 7 2 -5.3323 0.1048 16 7 3 3.9208 -0.0614 16 7 4 -1.4330 0.0244 16 7 5 2.2758 0.0527 16 7 6 1.5632 0.0062 16 7 7 2.3902 -0.0004 16 7 8 0.2299 0.0470 16 7 9 0.5808 -0.0146 16 7 10 -3.5402 0.0111 16 7 11 2.4377 0.0053 16 7 12 1.9902 -0.0490 16 7 13 -0.5790 0.0078 16 7 14 0.8971 -0.0047 16 7 15 -0.4584 -0.0291 16 7 16 1.5825 0.0523 16 8 0 -4.4447 0.0618 16 8 2 -3.7643 -0.0445 16 8 4 -1.5924 -0.0417 16 8 5 -1.9164 0.0255 16 8 6 0.9158 0.0451 16 8 7 1.1589 -0.0704 16 8 8 -1.2236 0.0304 16 8 9 1.0385 -0.0066 16 8 10 -2.0688 -0.0145 16 8 11 2.2937 0.0389 16 8 12 0.9520 0.0182 16 8 13 -1.7986 0.0024 16 8 14 -0.4280 0.0159 16 8 15 2.1988 -0.0126 16 8 16 2.3780 -0.0444 16 9 2 2.5520 -0.1065 16 9 3 -0.6594 0.0165 16 9 4 3.4633 0.0049 16 9 5 -0.3915 -0.0030 16 9 6 2.1667 0.0383 16 9 7 0.6454 0.0468 16 9 8 -1.5332 -0.0382 16 9 9 -1.4488 0.0291 16 9 10 -0.6450 -0.0252 16 9 11 -0.3338 -0.0403 16 9 12 2.7485 0.0267 16 9 13 -0.8732 -0.0062 16 9 14 0.3320 -0.0027 16 9 15 3.2802 0.0462 16 10 0 3.7660 0.0447 16 10 1 -2.8045 -0.0660 16 10 2 4.0433 0.1239 16 10 3 0.4482 -0.0959 16 10 4 3.5339 0.0300 16 10 5 -1.4587 -0.0159 16 10 6 0.9244 -0.0546 16 10 7 0.3518 0.0211 16 10 8 -0.3966 -0.0186 16 10 9 -1.4452 -0.0020 16 10 10 0.4339 0.0452 16 10 11 -1.5259 0.0012 16 10 12 3.5891 0.0018 16 10 13 -0.3309 0.0271 16 10 14 0.9954 -0.0313 16 10 15 2.0200 -0.0463 16 11 0 3.1593 0.0994 16 11 1 -0.8678 -0.1180 16 11 2 4.3206 0.0287 16 11 3 0.2723 0.0255 16 11 4 3.4210 -0.0149 16 11 5 -2.5426 0.0366 16 11 6 0.5638 0.0362 16 11 7 1.0663 -0.0297 16 11 8 -1.1723 0.0425 16 11 9 -0.6998 -0.0292 16 11 10 -0.9650 -0.0353 16 11 11 -0.7768 -0.0012 16 11 12 2.2581 -0.0372 16 11 13 -0.0132 0.0068 16 11 14 0.1885 0.0201 16 12 0 -2.2572 -0.0379 16 12 1 -2.3665 0.1413 16 12 2 0.8371 -0.1024 16 12 3 -2.6560 0.0795 16 12 4 0.9957 -0.0276 16 12 5 -2.0316 -0.0537 16 12 6 -0.2030 0.0162 16 12 7 3.8193 -0.0052 16 12 8 -1.8150 -0.0067 16 12 9 2.5358 0.0527 16 12 10 -0.8993 -0.0036 16 12 11 3.1850 0.0036 16 12 12 0.8710 0.0441 16 12 13 2.7081 -0.0326 16 13 0 -4.1990 -0.0839 16 13 1 -3.5737 0.0128 16 13 2 -1.3315 0.0079 16 13 4 -0.2114 0.0692 16 13 5 0.8326 -0.0077 16 13 6 -2.1536 -0.0208 16 13 7 4.0789 0.0601 16 13 8 -4.5736 -0.0441 16 13 9 1.2411 -0.0227 16 13 10 -2.7801 0.0234 16 13 11 2.8108 -0.0382 16 13 12 -1.7509 0.0723 16 14 1 -4.3069 -0.0948 16 14 2 -1.1239 0.0581 16 14 3 -2.0421 -0.0122 16 14 4 -0.5336 -0.0028 16 14 5 0.3901 0.0031 16 14 6 -3.2286 -0.0300 16 14 7 2.5773 0.0042 16 14 8 -2.4087 0.0458 16 14 9 0.3545 -0.0377 16 14 10 0.6978 0.0493 16 15 3 1.3559 0.1047 16 15 4 2.0901 0.0058 16 15 5 -0.1950 -0.0358 16 15 6 -3.8778 0.0154 16 15 7 -0.8920 -0.0559 16 15 8 -4.0026 0.0029 0 0 0 0.0 0.0 ; _shelx_fab_checksum 66012 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Rb1 Rb 0.0571(2) 0.70018(9) 0.27828(13) 0.0866(10) Uani 0.678(11) 1 d D . P A 1 Rb2 Rb 0.6097(4) 0.3064(2) 0.41551(18) 0.0954(13) Uani 0.513(3) 1 d D . P B 1 Rb3 Rb 0.8721(5) 0.5488(2) 0.1107(2) 0.0933(12) Uani 0.465(7) 1 d D . P C 1 O2 O -0.0159(7) 0.6299(4) 0.3542(4) 0.095(2) Uani 0.678(11) 1 d D U P A 1 O4 O 0.2313(7) 0.7039(4) 0.3121(4) 0.097(2) Uani 0.678(11) 1 d D U P A 1 O6 O 0.1273(8) 0.6114(4) 0.2050(3) 0.088(2) Uani 0.678(11) 1 d D U P A 1 C4 C 0.5690(5) 0.4352(3) 0.2180(2) 0.0773(19) Uani 1 1 d . . . . . C3 C 0.6203(5) 0.4653(3) 0.2457(2) 0.0743(18) Uani 1 1 d . . . . . O16 O 0.8391(12) 0.4331(5) 0.0948(7) 0.121(3) Uani 0.465(7) 1 d D U P C 1 O12 O 0.5198(10) 0.2898(5) 0.5155(4) 0.112(3) Uani 0.513(3) 1 d D U P B 1 O5 O 0.0239(8) 0.7254(4) 0.1817(3) 0.108(2) Uani 0.678(11) 1 d D U P A 1 C16 C 0.9874(5) 0.3514(3) 0.2948(3) 0.084(2) Uani 1 1 d . . . . . H00C H 1.023573 0.317783 0.277583 0.100 Uiso 1 1 calc R U . . . C24 C 0.7756(5) 0.5514(3) 0.4551(3) 0.0797(19) Uani 1 1 d . . . . . C15 C 0.8913(5) 0.3755(3) 0.2870(3) 0.081(2) Uani 1 1 d . . . . . O1 O -0.1501(6) 0.7248(5) 0.3204(4) 0.105(2) Uani 0.678(11) 1 d D U P A 1 C20 C 0.8355(5) 0.4274(3) 0.3128(2) 0.0705(17) Uani 1 1 d . . . . . C29 C 0.6225(5) 0.5482(3) 0.2992(2) 0.0704(17) Uani 1 1 d . . . . . C44 C 0.5864(5) 0.5259(3) 0.2586(2) 0.0729(18) Uani 1 1 d . . . . . O14 O 1.0749(9) 0.5285(7) 0.0636(6) 0.111(3) Uani 0.465(7) 1 d D U P C 1 O10 O 0.8120(7) 0.2918(6) 0.4319(4) 0.104(3) Uani 0.513(3) 1 d D U P B 1 C9 C 0.6135(5) 0.3773(3) 0.2018(3) 0.0786(19) Uani 1 1 d . . . . . C99 C 0.8050(6) 0.5643(3) 0.5027(3) 0.089(2) Uani 1 1 d . . . . . O13 O 0.9338(12) 0.6157(7) 0.0258(5) 0.121(3) Uani 0.465(7) 1 d D U P C 1 C28 C 0.6953(5) 0.5113(3) 0.3213(2) 0.0726(18) Uani 1 1 d . . . . . N2 N 0.1897(7) 0.5898(4) 0.3030(3) 0.082(2) Uani 0.678(11) 1 d D U P A 1 C2 C 0.7058(5) 0.4342(3) 0.2621(2) 0.0716(17) Uani 1 1 d . . . . . C30 C 0.5828(5) 0.6083(3) 0.3033(2) 0.0687(17) Uani 1 1 d . . . . . O15 O 0.6932(11) 0.5338(7) 0.0890(7) 0.131(3) Uani 0.465(7) 1 d D U P C 1 C27 C 0.7234(5) 0.5251(3) 0.3665(2) 0.0726(17) Uani 1 1 d . . . . . C25 C 0.6868(5) 0.5768(3) 0.4425(2) 0.0765(18) Uani 1 1 d . . . . . H00U H 0.641814 0.603948 0.463946 0.092 Uiso 1 1 calc R U . . . C45 C 0.5279(5) 0.6221(3) 0.2642(2) 0.0681(17) Uani 1 1 d . . . . . C21 C 0.7435(5) 0.4580(3) 0.2992(2) 0.0714(17) Uani 1 1 d . . . . . C43 C 0.5287(5) 0.5740(3) 0.2373(2) 0.0714(18) Uani 1 1 d . . . . . C26 C 0.6603(5) 0.5643(3) 0.3996(2) 0.0782(19) Uani 1 1 d . . . . . H00Y H 0.597732 0.582855 0.392545 0.094 Uiso 1 1 calc R U . . . C47 C 0.4816(6) 0.8590(3) 0.2951(3) 0.082(2) Uani 1 1 d . . . . . C19 C 0.8745(5) 0.4476(3) 0.3497(2) 0.0709(17) Uani 1 1 d . . . . . C17 C 1.0313(6) 0.3764(3) 0.3279(3) 0.092(2) Uani 1 1 d . . . . . C40 C 0.4437(5) 0.6919(3) 0.2109(2) 0.0741(19) Uani 1 1 d . . . . . O3 O 0.0970(7) 0.8092(4) 0.3024(4) 0.109(2) Uani 0.678(11) 1 d D U P A 1 C67 C 0.2936(6) 0.8937(3) 0.1571(3) 0.0889(19) Uani 1 1 d . U . . . C8 C 0.5606(6) 0.3500(3) 0.1752(3) 0.091(2) Uani 1 1 d . . . . . H015 H 0.592864 0.313795 0.160951 0.109 Uiso 1 1 calc R U . . . C32 C 0.5597(5) 0.7139(3) 0.3139(2) 0.0768(19) Uani 1 1 d . . . . . H016 H 0.571619 0.744344 0.331313 0.092 Uiso 1 1 calc R U . . . C22 C 0.8140(5) 0.4951(3) 0.3790(2) 0.0751(18) Uani 1 1 d . . . . . C10 C 0.7072(6) 0.3514(3) 0.2109(3) 0.090(2) Uani 1 1 d . . . . . C1 C 0.7536(5) 0.3782(3) 0.2435(2) 0.0749(18) Uani 1 1 d . . . . . C18 C 0.9730(5) 0.4224(3) 0.3582(3) 0.085(2) Uani 1 1 d . . . . . H01A H 0.998267 0.436280 0.383478 0.103 Uiso 1 1 calc R U . . . C23 C 0.8370(5) 0.5086(3) 0.4238(2) 0.0752(18) Uani 1 1 d . . . . . H01B H 0.896395 0.487872 0.433062 0.090 Uiso 1 1 calc R U . . . C77 C 0.3375(6) 0.7722(3) 0.1369(3) 0.0791(19) Uani 1 1 d . . . . . C38 C 0.3721(5) 0.7927(3) 0.1785(2) 0.0774(19) Uani 1 1 d . . . . . C35 C 0.4406(6) 0.8350(3) 0.2559(2) 0.0781(19) Uani 1 1 d . . . . . C46 C 0.4910(5) 0.6775(3) 0.2516(2) 0.0723(18) Uani 1 1 d . . . . . C31 C 0.5972(5) 0.6595(3) 0.3256(2) 0.080(2) Uani 1 1 d . . . . . H19 H 0.636116 0.653844 0.350405 0.096 Uiso 1 1 calc R U . . . C48 C 0.4513(6) 0.8507(3) 0.3438(3) 0.091(2) Uani 1 1 d . . . . . H48 H 0.407540 0.825982 0.353169 0.109 Uiso 1 1 calc R U . . . C39 C 0.4212(5) 0.7538(3) 0.2089(2) 0.0733(18) Uani 1 1 d . . . . . C34 C 0.4583(5) 0.7751(3) 0.2494(2) 0.0689(17) Uani 1 1 d . . . . . C106 C -0.1211(9) 0.6351(6) 0.3586(6) 0.095(3) Uani 0.678(11) 1 d D U P A 1 H01C H -0.135734 0.618244 0.329746 0.114 Uiso 0.678(11) 1 calc R U P A 1 H01D H -0.144584 0.613604 0.387257 0.114 Uiso 0.678(11) 1 calc R U P A 1 C42 C 0.4818(5) 0.5872(3) 0.1942(2) 0.0765(19) Uani 1 1 d . . . . . H13 H 0.479759 0.556553 0.173999 0.092 Uiso 1 1 calc R U . . . C33 C 0.5020(5) 0.7277(3) 0.2758(3) 0.0744(18) Uani 1 1 d . . . . . C68 C 0.2068(7) 0.9293(3) 0.1774(3) 0.103(2) Uani 1 1 d . U . . . H58 H 0.188265 0.928945 0.211445 0.123 Uiso 1 1 calc R U . . . C14 C 0.8460(6) 0.3504(3) 0.2542(3) 0.084(2) Uani 1 1 d . . . . . C37 C 0.3540(6) 0.8518(3) 0.1868(3) 0.082(2) Uani 1 1 d . . . . . O17 O 0.7993(12) 0.6371(7) 0.1806(5) 0.130(3) Uani 0.465(7) 1 d D U P C 1 C41 C 0.4402(5) 0.6433(3) 0.1822(2) 0.0777(19) Uani 1 1 d . . . . . H21 H 0.409052 0.649888 0.154543 0.093 Uiso 1 1 calc R U . . . C36 C 0.3886(6) 0.8745(3) 0.2265(3) 0.083(2) Uani 1 1 d . . . . . C13 C 0.8962(7) 0.2957(3) 0.2305(3) 0.103(3) Uani 1 1 d . . . . . H24 H 0.959115 0.277175 0.237134 0.123 Uiso 1 1 calc R U . . . C49 C 0.4831(8) 0.8778(4) 0.3795(3) 0.111(3) Uani 1 1 d . . . . . H54 H 0.458344 0.871801 0.412381 0.134 Uiso 1 1 calc R U . . . N1 N -0.0780(8) 0.8109(5) 0.2541(5) 0.119(3) Uani 0.678(11) 1 d D U P A 1 C7 C 0.4650(6) 0.3724(3) 0.1682(3) 0.091(2) Uani 1 1 d . . . . . C107 C 0.0348(9) 0.5714(5) 0.3515(5) 0.093(3) Uani 0.678(11) 1 d D U P A 1 H01E H 0.022677 0.552978 0.322743 0.112 Uiso 0.678(11) 1 calc R U P A 1 H01F H 0.010890 0.550697 0.380483 0.112 Uiso 0.678(11) 1 calc R U P A 1 C100 C 0.8120(7) 0.5110(4) 0.5367(3) 0.108(3) Uani 1 1 d . . . . . H44A H 0.749711 0.498694 0.541831 0.162 Uiso 1 1 calc R U . . . H44B H 0.826126 0.521380 0.567809 0.162 Uiso 1 1 calc R U . . . H44C H 0.864758 0.479617 0.521930 0.162 Uiso 1 1 calc R U . . . C72 C 0.3206(7) 0.8991(3) 0.1083(3) 0.104(2) Uani 1 1 d . U . . . H59 H 0.382703 0.877846 0.093126 0.125 Uiso 1 1 calc R U . . . C52 C 0.5493(6) 0.8933(3) 0.2840(3) 0.092(2) Uani 1 1 d . . . . . H49 H 0.572529 0.900128 0.251130 0.110 Uiso 1 1 calc R U . . . C50 C 0.5487(8) 0.9128(4) 0.3689(3) 0.105(3) Uani 1 1 d . . . . . C82 C 0.3989(7) 0.7550(3) 0.0944(3) 0.105(3) Uani 1 1 d . . . . . H50 H 0.467387 0.751002 0.093395 0.126 Uiso 1 1 calc R U . . . O18 O 0.9108(13) 0.5238(8) 0.2050(4) 0.122(3) Uani 0.465(7) 1 d D U P C 1 C12 C 0.8531(7) 0.2700(3) 0.1980(3) 0.110(3) Uani 1 1 d D . . . . C101 C 0.9081(6) 0.5779(5) 0.4935(3) 0.125(3) Uani 1 1 d . . . . . H45A H 0.954545 0.546791 0.474501 0.187 Uiso 1 1 calc R U . . . H45B H 0.929358 0.581524 0.524415 0.187 Uiso 1 1 calc R U . . . H45C H 0.905721 0.614052 0.475759 0.187 Uiso 1 1 calc R U . . . C119 C 0.2149(11) 0.5742(6) 0.2127(4) 0.092(2) Uani 0.678(11) 1 d D U P A 1 H02A H 0.267617 0.595864 0.209231 0.110 Uiso 0.678(11) 1 calc R U P A 1 H02B H 0.234037 0.543485 0.187872 0.110 Uiso 0.678(11) 1 calc R U P A 1 C95 C 1.1372(6) 0.3501(3) 0.3343(3) 0.096(2) Uani 1 1 d D U . . . C69 C 0.1453(8) 0.9652(4) 0.1513(3) 0.121(3) Uani 1 1 d . U . . . H64 H 0.085324 0.988223 0.167016 0.145 Uiso 1 1 calc R U . . . C5 C 0.4714(6) 0.4570(3) 0.2111(3) 0.089(2) Uani 1 1 d . . . . . H3 H 0.439860 0.494508 0.222916 0.107 Uiso 1 1 calc R U . . . C102 C 0.7340(7) 0.6149(4) 0.5299(3) 0.111(3) Uani 1 1 d . . . . . H46A H 0.731490 0.649350 0.509859 0.167 Uiso 1 1 calc R U . . . H46B H 0.756336 0.621304 0.559942 0.167 Uiso 1 1 calc R U . . . H46C H 0.668531 0.606560 0.537335 0.167 Uiso 1 1 calc R U . . . C105 C -0.1706(11) 0.6942(7) 0.3633(6) 0.102(3) Uani 0.678(11) 1 d D U P A 1 H02C H -0.242187 0.696933 0.371426 0.123 Uiso 0.678(11) 1 calc R U P A 1 H02D H -0.150016 0.711825 0.390044 0.123 Uiso 0.678(11) 1 calc R U P A 1 C108 C 0.1443(9) 0.5684(5) 0.3481(4) 0.086(3) Uani 0.678(11) 1 d D U P A 1 H02E H 0.154105 0.590919 0.375012 0.104 Uiso 0.678(11) 1 calc R U P A 1 H02F H 0.177978 0.527963 0.352074 0.104 Uiso 0.678(11) 1 calc R U P A 1 C6 C 0.4188(5) 0.4269(3) 0.1880(3) 0.086(2) Uani 1 1 d . . . . . H7 H 0.352209 0.443014 0.185689 0.103 Uiso 1 1 calc R U . . . C113 C 0.2826(10) 0.6547(5) 0.3350(5) 0.089(3) Uani 0.678(11) 1 d D U P A 1 H02G H 0.248654 0.651591 0.368471 0.107 Uiso 0.678(11) 1 calc R U P A 1 H02H H 0.350102 0.658643 0.336300 0.107 Uiso 0.678(11) 1 calc R U P A 1 C57 C 0.3671(7) 0.9363(3) 0.2357(3) 0.097(2) Uani 1 1 d . U . . . C141 C 1.0374(14) 0.6130(12) 0.0171(12) 0.117(3) Uani 0.465(7) 1 d D U P C 1 H02O H 1.054927 0.633947 0.042971 0.141 Uiso 0.465(7) 1 calc R U P C 1 H02P H 1.055929 0.631534 -0.014034 0.141 Uiso 0.465(7) 1 calc R U P C 1 C11 C 0.7611(6) 0.2939(3) 0.1885(3) 0.109(3) Uani 1 1 d . . . . . H10 H 0.731558 0.274667 0.168117 0.130 Uiso 1 1 calc R U . . . C114 C 0.2859(9) 0.6015(5) 0.3067(5) 0.091(3) Uani 0.678(11) 1 d D U P A 1 H02I H 0.321651 0.605075 0.273717 0.109 Uiso 0.678(11) 1 calc R U P A 1 H02J H 0.324087 0.567983 0.321909 0.109 Uiso 0.678(11) 1 calc R U P A 1 N4 N 0.6525(9) 0.3716(5) 0.4971(5) 0.102(2) Uani 0.513(3) 1 d D U P B 1 C120 C 0.2042(10) 0.5475(5) 0.2624(4) 0.087(3) Uani 0.678(11) 1 d D U P A 1 H02K H 0.147543 0.528885 0.266609 0.104 Uiso 0.678(11) 1 calc R U P A 1 H02L H 0.263590 0.517129 0.264423 0.104 Uiso 0.678(11) 1 calc R U P A 1 N6 N 1.0201(11) 0.4401(7) 0.1342(5) 0.117(3) Uani 0.465(7) 1 d D U P C 1 C118 C 0.1330(10) 0.6356(6) 0.1580(4) 0.098(2) Uani 0.678(11) 1 d D U P A 1 H02M H 0.148288 0.604322 0.133783 0.117 Uiso 0.678(11) 1 calc R U P A 1 H02N H 0.187073 0.656255 0.152439 0.117 Uiso 0.678(11) 1 calc R U P A 1 C142 C 1.090(2) 0.5532(14) 0.0160(9) 0.114(3) Uani 0.465(7) 1 d D U P C 1 H02Q H 1.066989 0.531261 -0.007151 0.136 Uiso 0.465(7) 1 calc R U P C 1 H02R H 1.161295 0.550764 0.005098 0.136 Uiso 0.465(7) 1 calc R U P C 1 C51 C 0.5834(7) 0.9176(3) 0.3191(4) 0.108(3) Uani 1 1 d . . . . . H55 H 0.632788 0.938658 0.309516 0.130 Uiso 1 1 calc R U . . . C58 C 0.3191(8) 0.9600(4) 0.2793(4) 0.120(3) Uani 1 1 d . U . . . H52 H 0.302258 0.935252 0.304882 0.145 Uiso 1 1 calc R U . . . C81 C 0.3663(8) 0.7431(4) 0.0524(3) 0.117(3) Uani 1 1 d . . . . . H56 H 0.411888 0.728997 0.024343 0.141 Uiso 1 1 calc R U . . . C87 C 0.4119(7) 0.3403(4) 0.1390(4) 0.121(3) Uani 1 1 d D U . . . C149 C 0.8934(15) 0.3883(9) 0.1195(10) 0.126(3) Uani 0.465(7) 1 d D U P C 1 H02S H 0.883596 0.350934 0.109620 0.151 Uiso 0.465(7) 1 calc R U P C 1 H02T H 0.870217 0.393043 0.154701 0.151 Uiso 0.465(7) 1 calc R U P C 1 O9 O 0.7666(7) 0.2451(5) 0.3476(4) 0.118(3) Uani 0.513(3) 1 d D U P B 1 C78 C 0.2356(7) 0.7760(4) 0.1374(3) 0.111(3) Uani 1 1 d . . . . . H51 H 0.191227 0.784116 0.166905 0.133 Uiso 1 1 calc R U . . . C60 C 0.3172(10) 1.0561(4) 0.2524(5) 0.146(3) Uani 1 1 d . U . . . C112 C 0.2427(11) 0.7559(6) 0.3301(5) 0.102(3) Uani 0.678(11) 1 d D U P A 1 H03A H 0.313103 0.754644 0.329360 0.122 Uiso 0.678(11) 1 calc R U P A 1 H03B H 0.208846 0.761659 0.363939 0.122 Uiso 0.678(11) 1 calc R U P A 1 C97 C 1.1307(17) 0.3276(10) 0.3867(6) 0.101(5) Uani 0.53(3) 1 d D U P D 1 H41A H 1.084942 0.356306 0.408459 0.151 Uiso 0.53(3) 1 calc R U P D 1 H41B H 1.195694 0.320328 0.396148 0.151 Uiso 0.53(3) 1 calc R U P D 1 H41C H 1.107310 0.291790 0.388718 0.151 Uiso 0.53(3) 1 calc R U P D 1 C148 C 0.7378(14) 0.4382(9) 0.1161(9) 0.125(3) Uani 0.465(7) 1 d D U P C 1 H03W H 0.719200 0.401764 0.110244 0.150 Uiso 0.465(7) 1 calc R U P C 1 H03X H 0.731997 0.442538 0.151377 0.150 Uiso 0.465(7) 1 calc R U P C 1 C98 C 1.195(2) 0.3973(12) 0.3298(11) 0.103(6) Uani 0.53(3) 1 d D U P D 1 H42A H 1.212915 0.406168 0.295694 0.154 Uiso 0.53(3) 1 calc R U P D 1 H42B H 1.254494 0.384135 0.344010 0.154 Uiso 0.53(3) 1 calc R U P D 1 H42C H 1.154531 0.431772 0.346892 0.154 Uiso 0.53(3) 1 calc R U P D 1 C121 C 0.4872(15) 0.2743(6) 0.3153(8) 0.114(3) Uani 0.513(3) 1 d D U P B 1 H03O H 0.425150 0.272304 0.336835 0.137 Uiso 0.513(3) 1 calc R U P B 1 H03P H 0.485076 0.257567 0.283866 0.137 Uiso 0.513(3) 1 calc R U P B 1 C62 C 0.3950(8) 0.9742(4) 0.2001(4) 0.122(3) Uani 1 1 d . U . . . H53 H 0.431311 0.959861 0.169777 0.147 Uiso 1 1 calc R U . . . C71 C 0.2614(8) 0.9339(4) 0.0805(3) 0.122(3) Uani 1 1 d . U . . . H65 H 0.281776 0.934924 0.046564 0.147 Uiso 1 1 calc R U . . . C91 C 0.9173(15) 0.2136(7) 0.1744(7) 0.160(6) Uani 0.432(12) 1 d D U P E 1 C70 C 0.1719(9) 0.9677(4) 0.1013(4) 0.138(3) Uani 1 1 d . U . . . C53 C 0.5841(9) 0.9427(4) 0.4066(4) 0.143(4) Uani 1 1 d D U . . . C116 C -0.0606(10) 0.7672(7) 0.1737(6) 0.113(3) Uani 0.678(11) 1 d D U P A 1 H03C H -0.120539 0.752440 0.184429 0.136 Uiso 0.678(11) 1 calc R U P A 1 H03D H -0.056431 0.776392 0.138932 0.136 Uiso 0.678(11) 1 calc R U P A 1 C59 C 0.2938(9) 1.0196(4) 0.2876(4) 0.139(3) Uani 1 1 d . U . . . H60 H 0.259951 1.034312 0.318268 0.167 Uiso 1 1 calc R U . . . C61 C 0.3692(9) 1.0340(4) 0.2094(5) 0.144(3) Uani 1 1 d . U . . . H61 H 0.388829 1.059470 0.184960 0.173 Uiso 1 1 calc R U . . . C104 C -0.2000(10) 0.7868(6) 0.3241(5) 0.110(3) Uani 0.678(11) 1 d D U P A 1 H03E H -0.270852 0.791185 0.336561 0.132 Uiso 0.678(11) 1 calc R U P A 1 H03F H -0.171399 0.806953 0.346306 0.132 Uiso 0.678(11) 1 calc R U P A 1 C140 C 0.8754(15) 0.6728(8) 0.0284(7) 0.125(3) Uani 0.465(7) 1 d D U P C 1 H03Y H 0.893411 0.693365 -0.001711 0.150 Uiso 0.465(7) 1 calc R U P C 1 H H 0.888886 0.693517 0.055560 0.150 Uiso 0.465(7) 1 calc R U P C 1 C133 C 0.5335(15) 0.1899(7) 0.3551(6) 0.124(3) Uani 0.513(3) 1 d D U P B 1 H03Q H 0.592157 0.160446 0.360126 0.149 Uiso 0.513(3) 1 calc R U P B 1 H03R H 0.502439 0.174182 0.331138 0.149 Uiso 0.513(3) 1 calc R U P B 1 C117 C 0.0409(11) 0.6757(7) 0.1512(5) 0.107(3) Uani 0.678(11) 1 d D U P A 1 H03G H 0.045005 0.687743 0.117079 0.129 Uiso 0.678(11) 1 calc R U P A 1 H03H H -0.014438 0.656251 0.159274 0.129 Uiso 0.678(11) 1 calc R U P A 1 C111 C 0.2001(10) 0.8045(6) 0.2998(6) 0.106(3) Uani 0.678(11) 1 d D U P A 1 H03I H 0.211731 0.840780 0.311093 0.127 Uiso 0.678(11) 1 calc R U P A 1 H03J H 0.233219 0.798044 0.265872 0.127 Uiso 0.678(11) 1 calc R U P A 1 C135 C 0.4416(14) 0.2251(10) 0.4836(7) 0.114(3) Uani 0.513(3) 1 d D U P B 1 H03S H 0.411717 0.191713 0.492781 0.136 Uiso 0.513(3) 1 calc R U P B 1 H03T H 0.388084 0.258950 0.480780 0.136 Uiso 0.513(3) 1 calc R U P B 1 C146 C 0.6362(16) 0.5822(9) 0.0760(9) 0.136(3) Uani 0.465(7) 1 d D U P C 1 H03Z H 0.568801 0.577872 0.089038 0.163 Uiso 0.465(7) 1 calc R U P C 1 HA H 0.642946 0.578481 0.040604 0.163 Uiso 0.465(7) 1 calc R U P C 1 C115 C -0.0640(11) 0.8201(6) 0.2022(6) 0.120(3) Uani 0.678(11) 1 d D U P A 1 H03K H -0.001974 0.833032 0.192100 0.144 Uiso 0.678(11) 1 calc R U P A 1 H03L H -0.118176 0.851165 0.194472 0.144 Uiso 0.678(11) 1 calc R U P A 1 C80 C 0.2628(8) 0.7526(5) 0.0525(3) 0.122(3) Uani 1 1 d . . . . . N5 N 0.7311(12) 0.6532(6) 0.0827(6) 0.132(3) Uani 0.465(7) 1 d D U P C 1 C96 C 1.1823(17) 0.2958(9) 0.3039(10) 0.107(5) Uani 0.53(3) 1 d D U P D 1 H43A H 1.152447 0.264326 0.317549 0.161 Uiso 0.53(3) 1 calc R U P D 1 H43B H 1.253102 0.285372 0.303976 0.161 Uiso 0.53(3) 1 calc R U P D 1 H43C H 1.170270 0.302946 0.270739 0.161 Uiso 0.53(3) 1 calc R U P D 1 C129 C 0.8607(10) 0.2394(8) 0.3571(7) 0.112(3) Uani 0.513(3) 1 d D U P B 1 H03U H 0.905598 0.238344 0.325977 0.134 Uiso 0.513(3) 1 calc R U P B 1 H03V H 0.879496 0.201766 0.372858 0.134 Uiso 0.513(3) 1 calc R U P B 1 C55 C 0.526(2) 0.9315(18) 0.4561(7) 0.136(7) Uani 0.56(5) 1 d D U P F 1 H71A H 0.456395 0.948402 0.456898 0.204 Uiso 0.56(5) 1 calc R U P F 1 H71B H 0.549944 0.948943 0.481468 0.204 Uiso 0.56(5) 1 calc R U P F 1 H71C H 0.535520 0.890006 0.461407 0.204 Uiso 0.56(5) 1 calc R U P F 1 C152 C 0.7124(18) 0.6736(11) 0.1748(9) 0.132(4) Uani 0.465(7) 1 d D U P C 1 H03 H 0.698449 0.706816 0.197061 0.159 Uiso 0.465(7) 1 calc R U P C 1 HB H 0.658009 0.653330 0.182314 0.159 Uiso 0.465(7) 1 calc R U P C 1 C153 C 0.7792(18) 0.6092(12) 0.2262(7) 0.127(3) Uani 0.465(7) 1 d D U P C 1 H1 H 0.730222 0.585961 0.224475 0.152 Uiso 0.465(7) 1 calc R U P C 1 HC H 0.751300 0.638602 0.251758 0.152 Uiso 0.465(7) 1 calc R U P C 1 C147 C 0.6718(15) 0.4823(8) 0.1000(9) 0.133(3) Uani 0.465(7) 1 d D U P C 1 H2 H 0.653730 0.468184 0.070891 0.159 Uiso 0.465(7) 1 calc R U P C 1 HD H 0.612076 0.489132 0.124932 0.159 Uiso 0.465(7) 1 calc R U P C 1 C150 C 0.9984(15) 0.3892(9) 0.1085(7) 0.126(4) Uani 0.465(7) 1 d D U P C 1 H4 H 1.018066 0.392598 0.073207 0.152 Uiso 0.465(7) 1 calc R U P C 1 HE H 1.037618 0.352721 0.118981 0.152 Uiso 0.465(7) 1 calc R U P C 1 C110 C 0.0545(10) 0.8556(6) 0.2751(6) 0.115(3) Uani 0.678(11) 1 d D U P A 1 H03M H 0.087992 0.851361 0.241117 0.138 Uiso 0.678(11) 1 calc R U P A 1 H03N H 0.062651 0.892054 0.287874 0.138 Uiso 0.678(11) 1 calc R U P A 1 C88 C 0.3865(10) 0.3763(5) 0.0952(5) 0.133(4) Uani 0.763(9) 1 d D U P G 1 H25A H 0.350977 0.356394 0.076743 0.199 Uiso 0.763(9) 1 calc R U P G 1 H25B H 0.446930 0.381694 0.074741 0.199 Uiso 0.763(9) 1 calc R U P G 1 H25C H 0.345243 0.413773 0.105960 0.199 Uiso 0.763(9) 1 calc R U P G 1 O11 O 0.5048(9) 0.2139(5) 0.4383(5) 0.117(2) Uani 0.513(3) 1 d D U P B 1 C143 C 1.1325(14) 0.4714(8) 0.0627(6) 0.115(3) Uani 0.465(7) 1 d D U P C 1 H5 H 1.202730 0.471193 0.052093 0.138 Uiso 0.465(7) 1 calc R U P C 1 HF H 1.112059 0.447202 0.040128 0.138 Uiso 0.465(7) 1 calc R U P C 1 C79 C 0.2000(8) 0.7680(5) 0.0960(3) 0.126(3) Uani 1 1 d . . . . . H57 H 0.131292 0.773216 0.097160 0.152 Uiso 1 1 calc R U . . . C89 C 0.3186(9) 0.3306(5) 0.1725(5) 0.129(4) Uani 0.763(9) 1 d D U P G 1 H26A H 0.280303 0.367352 0.186571 0.193 Uiso 0.763(9) 1 calc R U P G 1 H26B H 0.337364 0.304078 0.198291 0.193 Uiso 0.763(9) 1 calc R U P G 1 H26C H 0.279010 0.314157 0.153722 0.193 Uiso 0.763(9) 1 calc R U P G 1 C126 C 0.6328(11) 0.4315(5) 0.4849(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1 H04E H 0.687450 0.438717 0.460317 0.128 Uiso 0.513(3) 1 calc R U P B 1 H04F H 0.630768 0.454268 0.513975 0.128 Uiso 0.513(3) 1 calc R U P B 1 C83 C 0.2191(8) 0.7524(5) 0.0056(4) 0.152(3) Uani 1 1 d D U . . . C109 C -0.0538(10) 0.8574(5) 0.2774(6) 0.117(3) Uani 0.678(11) 1 d D U P A 1 H04A H -0.084545 0.858288 0.311783 0.140 Uiso 0.678(11) 1 calc R U P A 1 H04B H -0.083850 0.893846 0.262800 0.140 Uiso 0.678(11) 1 calc R U P A 1 C56 C 0.572(3) 1.0067(6) 0.3952(15) 0.149(8) Uani 0.56(5) 1 d D U P F 1 H72A H 0.606377 1.011467 0.362539 0.224 Uiso 0.56(5) 1 calc R U P F 1 H72B H 0.599823 1.025122 0.418464 0.224 Uiso 0.56(5) 1 calc R U P F 1 H72C H 0.502243 1.024593 0.397306 0.224 Uiso 0.56(5) 1 calc R U P F 1 N3 N 0.5650(9) 0.2387(5) 0.3350(5) 0.115(2) Uani 0.513(3) 1 d D U P B 1 C64 C 0.3293(16) 1.1418(8) 0.3006(7) 0.173(6) Uani 0.585(12) 1 d D U P H 1 H78A H 0.398257 1.139874 0.287029 0.259 Uiso 0.585(12) 1 calc R U P H 1 H78B H 0.325277 1.116474 0.328680 0.259 Uiso 0.585(12) 1 calc R U P H 1 H78C H 0.297336 1.181372 0.310622 0.259 Uiso 0.585(12) 1 calc R U P H 1 C93 C 0.932(2) 0.1669(8) 0.2130(9) 0.168(7) Uani 0.432(12) 1 d D U P E 1 H1A H 0.962697 0.179893 0.237873 0.253 Uiso 0.432(12) 1 calc R U P E 1 H1B H 0.867753 0.159669 0.227698 0.253 Uiso 0.432(12) 1 calc R U P E 1 H1C H 0.973490 0.131515 0.198045 0.253 Uiso 0.432(12) 1 calc R U P E 1 C132 C 0.7519(10) 0.3516(7) 0.5039(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1 H04G H 0.757719 0.315670 0.522807 0.127 Uiso 0.513(3) 1 calc R U P B 1 H04H H 0.770637 0.380601 0.522653 0.127 Uiso 0.513(3) 1 calc R U P B 1 C86 C 0.2560(13) 0.6890(6) -0.0108(5) 0.155(5) Uani 0.759(10) 1 d D U P I 1 H74A H 0.326086 0.676692 -0.009289 0.232 Uiso 0.759(10) 1 calc R U P I 1 H74B H 0.245755 0.685319 -0.044064 0.232 Uiso 0.759(10) 1 calc R U P I 1 H74C H 0.219672 0.664927 0.010395 0.232 Uiso 0.759(10) 1 calc R U P I 1 C103 C -0.1851(9) 0.8111(6) 0.2747(6) 0.120(3) Uani 0.678(11) 1 d D U P A 1 H04C H -0.223963 0.851093 0.275403 0.144 Uiso 0.678(11) 1 calc R U P A 1 H04D H -0.210724 0.788709 0.252840 0.144 Uiso 0.678(11) 1 calc R U P A 1 C136 C 0.4976(15) 0.2361(8) 0.5222(7) 0.112(3) Uani 0.513(3) 1 d D U P B 1 H04I H 0.457568 0.234384 0.554475 0.135 Uiso 0.513(3) 1 calc R U P B 1 H04J H 0.558877 0.206152 0.520617 0.135 Uiso 0.513(3) 1 calc R U P B 1 C84 C 0.1058(9) 0.7687(8) 0.0124(5) 0.148(5) Uani 0.759(10) 1 d D U P I 1 H75A H 0.078726 0.742083 0.035141 0.221 Uiso 0.759(10) 1 calc R U P I 1 H75B H 0.084696 0.766353 -0.018723 0.221 Uiso 0.759(10) 1 calc R U P I 1 H75C H 0.082354 0.807975 0.025108 0.221 Uiso 0.759(10) 1 calc R U P I 1 C134 C 0.4629(14) 0.1986(8) 0.4019(7) 0.123(3) Uani 0.513(3) 1 d D U P B 1 H04K H 0.404696 0.228922 0.397846 0.147 Uiso 0.513(3) 1 calc R U P B 1 H04L H 0.440595 0.162584 0.410632 0.147 Uiso 0.513(3) 1 calc R U P B 1 C145 C 0.6327(14) 0.6394(9) 0.0832(8) 0.133(3) Uani 0.465(7) 1 d D U P C 1 H04O H 0.590971 0.651646 0.114677 0.160 Uiso 0.465(7) 1 calc R U P C 1 H04P H 0.601224 0.662085 0.057821 0.160 Uiso 0.465(7) 1 calc R U P C 1 C139 C 0.7676(15) 0.6729(9) 0.0356(7) 0.127(3) Uani 0.465(7) 1 d D U P C 1 H04Q H 0.730334 0.712400 0.030875 0.153 Uiso 0.465(7) 1 calc R U P C 1 H04R H 0.756003 0.647962 0.010749 0.153 Uiso 0.465(7) 1 calc R U P C 1 C54 C 0.6932(16) 0.9116(17) 0.4090(14) 0.162(8) Uani 0.56(5) 1 d D U P F 1 H73A H 0.699042 0.869923 0.409692 0.243 Uiso 0.56(5) 1 calc R U P F 1 H73B H 0.712204 0.923756 0.438298 0.243 Uiso 0.56(5) 1 calc R U P F 1 H73C H 0.736455 0.921736 0.380632 0.243 Uiso 0.56(5) 1 calc R U P F 1 C85 C 0.2609(12) 0.7961(7) -0.0298(5) 0.145(4) Uani 0.759(10) 1 d D U P I 1 H76A H 0.277034 0.825672 -0.011311 0.217 Uiso 0.759(10) 1 calc R U P I 1 H76B H 0.211630 0.814077 -0.049431 0.217 Uiso 0.759(10) 1 calc R U P I 1 H76C H 0.320102 0.775804 -0.050867 0.217 Uiso 0.759(10) 1 calc R U P I 1 C63 C 0.2785(10) 1.1229(5) 0.2631(5) 0.179(4) Uani 1 1 d D U . . . C144 C 1.1152(13) 0.4483(9) 0.1146(6) 0.120(3) Uani 0.465(7) 1 d D U P C 1 H04S H 1.162205 0.411026 0.115838 0.144 Uiso 0.465(7) 1 calc R U P C 1 H04T H 1.132215 0.475132 0.136189 0.144 Uiso 0.465(7) 1 calc R U P C 1 C131 C 0.8212(12) 0.3407(7) 0.4564(6) 0.105(3) Uani 0.513(3) 1 d D U P B 1 H04M H 0.807846 0.374795 0.435540 0.126 Uiso 0.513(3) 1 calc R U P B 1 H04N H 0.889396 0.335260 0.462291 0.126 Uiso 0.513(3) 1 calc R U P B 1 C92 C 0.868(2) 0.1947(10) 0.1346(9) 0.167(7) Uani 0.432(12) 1 d D U P E 1 H30A H 0.886774 0.152767 0.131275 0.250 Uiso 0.432(12) 1 calc R U P E 1 H30B H 0.890395 0.212264 0.103945 0.250 Uiso 0.432(12) 1 calc R U P E 1 H30C H 0.797020 0.207008 0.143239 0.250 Uiso 0.432(12) 1 calc R U P E 1 C155 C 0.9964(16) 0.4848(11) 0.2145(7) 0.118(3) Uani 0.465(7) 1 d D U P C 1 H79A H 0.989329 0.475598 0.249295 0.141 Uiso 0.465(7) 1 calc R U P C 1 H79B H 1.053614 0.502614 0.205924 0.141 Uiso 0.465(7) 1 calc R U P C 1 C137 C 0.5723(16) 0.3037(8) 0.5506(6) 0.107(3) Uani 0.513(3) 1 d D U P B 1 H83A H 0.635802 0.275677 0.548657 0.129 Uiso 0.513(3) 1 calc R U P B 1 H83B H 0.534267 0.301400 0.583257 0.129 Uiso 0.513(3) 1 calc R U P B 1 C156 C 1.0126(17) 0.4324(9) 0.1867(6) 0.120(3) Uani 0.465(7) 1 d D U P C 1 H77A H 0.957987 0.413090 0.198066 0.144 Uiso 0.465(7) 1 calc R U P C 1 H77B H 1.073673 0.406417 0.193332 0.144 Uiso 0.465(7) 1 calc R U P C 1 C154 C 0.8706(17) 0.5714(11) 0.2385(6) 0.120(3) Uani 0.465(7) 1 d D U P C 1 H80A H 0.920308 0.594547 0.238690 0.145 Uiso 0.465(7) 1 calc R U P C 1 H80B H 0.856033 0.556040 0.271441 0.145 Uiso 0.465(7) 1 calc R U P C 1 C138 C 0.5909(13) 0.3650(8) 0.5423(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1 H82A H 0.527075 0.392555 0.543461 0.128 Uiso 0.513(3) 1 calc R U P B 1 H82B H 0.621857 0.374917 0.568916 0.128 Uiso 0.513(3) 1 calc R U P B 1 C125 C 0.5368(10) 0.4524(6) 0.4656(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1 H84A H 0.482150 0.441497 0.487998 0.127 Uiso 0.513(3) 1 calc R U P B 1 H84B H 0.522403 0.494738 0.462670 0.127 Uiso 0.513(3) 1 calc R U P B 1 C151 C 0.7198(19) 0.6935(9) 0.1254(8) 0.134(3) Uani 0.465(7) 1 d D U P C 1 H81A H 0.776260 0.712240 0.119318 0.160 Uiso 0.465(7) 1 calc R U P C 1 H81B H 0.660490 0.724071 0.123764 0.160 Uiso 0.465(7) 1 calc R U P C 1 O7 O 0.4770(9) 0.3661(5) 0.3513(4) 0.104(3) Uani 0.513(3) 1 d D U P B 1 C122 C 0.4893(13) 0.3374(6) 0.3074(5) 0.107(3) Uani 0.513(3) 1 d D U P B 1 H85A H 0.552643 0.340535 0.287669 0.129 Uiso 0.513(3) 1 calc R U P B 1 H85B H 0.436295 0.355768 0.289438 0.129 Uiso 0.513(3) 1 calc R U P B 1 O8 O 0.5462(9) 0.4271(5) 0.4201(4) 0.103(3) Uani 0.513(3) 1 d D U P B 1 C130 C 0.8771(11) 0.2843(8) 0.3879(5) 0.112(3) Uani 0.513(3) 1 d D U P B 1 H86A H 0.945239 0.273788 0.394388 0.134 Uiso 0.513(3) 1 calc R U P B 1 H86B H 0.869330 0.321177 0.370188 0.134 Uiso 0.513(3) 1 calc R U P B 1 C127 C 0.6525(10) 0.2261(8) 0.3001(5) 0.128(3) Uani 0.513(3) 1 d D U P B 1 H88A H 0.652201 0.260639 0.279678 0.154 Uiso 0.513(3) 1 calc R U P B 1 H88B H 0.645216 0.195313 0.279124 0.154 Uiso 0.513(3) 1 calc R U P B 1 C128 C 0.7514(11) 0.2086(8) 0.3124(7) 0.129(3) Uani 0.513(3) 1 d D U P B 1 H87A H 0.761321 0.168754 0.324630 0.155 Uiso 0.513(3) 1 calc R U P B 1 H87B H 0.800432 0.209172 0.282889 0.155 Uiso 0.513(3) 1 calc R U P B 1 C123 C 0.4844(16) 0.4240(6) 0.3466(6) 0.104(3) Uani 0.513(3) 1 d D U P B 1 H90A H 0.432607 0.444693 0.328861 0.125 Uiso 0.513(3) 1 calc R U P B 1 H90B H 0.548399 0.425396 0.326708 0.125 Uiso 0.513(3) 1 calc R U P B 1 C124 C 0.4754(12) 0.4559(6) 0.3933(6) 0.106(3) Uani 0.513(3) 1 d D U P B 1 H89A H 0.484707 0.495405 0.386192 0.127 Uiso 0.513(3) 1 calc R U P B 1 H89B H 0.409089 0.458657 0.412301 0.127 Uiso 0.513(3) 1 calc R U P B 1 C90 C 0.4752(11) 0.2806(6) 0.1199(7) 0.149(5) Uani 0.763(9) 1 d D U P G 1 H97A H 0.439447 0.263367 0.099605 0.223 Uiso 0.763(9) 1 calc R U P G 1 H97B H 0.488353 0.255310 0.147313 0.223 Uiso 0.763(9) 1 calc R U P G 1 H97C H 0.537316 0.285608 0.100973 0.223 Uiso 0.763(9) 1 calc R U P G 1 C73 C 0.1138(10) 1.0152(6) 0.0698(4) 0.192(4) Uani 1 1 d D U . . . C74 C 0.169(3) 1.0138(18) 0.0177(7) 0.186(9) Uani 0.353(18) 1 d D U P J 1 H94A H 0.186100 0.974355 0.005337 0.279 Uiso 0.353(18) 1 calc R U P J 1 H94B H 0.127306 1.038464 -0.002544 0.279 Uiso 0.353(18) 1 calc R U P J 1 H94C H 0.229153 1.027851 0.017164 0.279 Uiso 0.353(18) 1 calc R U P J 1 C66 C 0.2899(18) 1.1585(7) 0.2177(6) 0.185(7) Uani 0.585(12) 1 d D U P H 1 H95A H 0.333615 1.134584 0.191656 0.277 Uiso 0.585(12) 1 calc R U P H 1 H95B H 0.317883 1.190997 0.223830 0.277 Uiso 0.585(12) 1 calc R U P H 1 H95C H 0.225600 1.172839 0.208123 0.277 Uiso 0.585(12) 1 calc R U P H 1 C76 C 0.028(2) 0.9832(16) 0.0758(13) 0.205(9) Uani 0.353(18) 1 d D U P J 1 H93A H 0.051214 0.945366 0.060307 0.308 Uiso 0.353(18) 1 calc R U P J 1 H93B H 0.004246 0.978617 0.110161 0.308 Uiso 0.353(18) 1 calc R U P J 1 H93C H -0.025606 1.005676 0.060611 0.308 Uiso 0.353(18) 1 calc R U P J 1 C65 C 0.1673(11) 1.1392(8) 0.2845(8) 0.186(6) Uani 0.585(12) 1 d D U P H 1 H96A H 0.129521 1.128041 0.261789 0.279 Uiso 0.585(12) 1 calc R U P H 1 H96B H 0.155247 1.119150 0.315120 0.279 Uiso 0.585(12) 1 calc R U P H 1 H96C H 0.147265 1.180798 0.290113 0.279 Uiso 0.585(12) 1 calc R U P H 1 C75 C 0.083(3) 1.0750(9) 0.0931(13) 0.216(8) Uani 0.353(18) 1 d D U P J 1 H92A H 0.048640 1.072441 0.126065 0.325 Uiso 0.353(18) 1 calc R U P J 1 H92B H 0.141747 1.090177 0.093934 0.325 Uiso 0.353(18) 1 calc R U P J 1 H92C H 0.039900 1.100789 0.074226 0.325 Uiso 0.353(18) 1 calc R U P J 1 C94 C 1.0191(16) 0.2239(9) 0.1512(10) 0.179(7) Uani 0.432(12) 1 d D U P E 1 H98A H 1.047531 0.240448 0.175333 0.268 Uiso 0.432(12) 1 calc R U P E 1 H98B H 1.011741 0.250538 0.124157 0.268 Uiso 0.432(12) 1 calc R U P E 1 H98C H 1.062404 0.187340 0.139503 0.268 Uiso 0.432(12) 1 calc R U P E 1 C30A C 0.8377(15) 0.1725(8) 0.1680(10) 0.177(6) Uani 0.568(12) 1 d D U P E 2 H30D H 0.783396 0.193736 0.152691 0.265 Uiso 0.568(12) 1 calc R U P E 2 H30E H 0.873587 0.139233 0.147906 0.265 Uiso 0.568(12) 1 calc R U P E 2 H30F H 0.811785 0.159409 0.199878 0.265 Uiso 0.568(12) 1 calc R U P E 2 C27A C 0.9078(12) 0.2122(6) 0.1734(7) 0.160(5) Uani 0.568(12) 1 d D U P E 2 C98A C 0.9476(16) 0.2264(8) 0.1202(7) 0.177(6) Uani 0.568(12) 1 d D U P E 2 H98D H 0.966723 0.191026 0.100888 0.265 Uiso 0.568(12) 1 calc R U P E 2 H98E H 1.004740 0.243266 0.119516 0.265 Uiso 0.568(12) 1 calc R U P E 2 H98F H 0.896360 0.253730 0.106953 0.265 Uiso 0.568(12) 1 calc R U P E 2 C1A C 0.9945(17) 0.1819(8) 0.1970(9) 0.170(6) Uani 0.568(12) 1 d D U P E 2 H1AA H 0.972499 0.178140 0.231636 0.254 Uiso 0.568(12) 1 calc R U P E 2 H1AB H 1.045177 0.204465 0.191885 0.254 Uiso 0.568(12) 1 calc R U P E 2 H1AC H 1.021511 0.143686 0.182541 0.254 Uiso 0.568(12) 1 calc R U P E 2 C26A C 0.409(3) 0.2801(11) 0.1613(14) 0.129(7) Uani 0.237(9) 1 d D U P G 2 H26D H 0.475282 0.259471 0.164360 0.193 Uiso 0.237(9) 1 calc R U P G 2 H26E H 0.367563 0.284770 0.193267 0.193 Uiso 0.237(9) 1 calc R U P G 2 H26F H 0.381267 0.258290 0.140367 0.193 Uiso 0.237(9) 1 calc R U P G 2 C25A C 0.3085(17) 0.3697(15) 0.1353(14) 0.133(7) Uani 0.237(9) 1 d D U P G 2 H25D H 0.306430 0.409314 0.124605 0.199 Uiso 0.237(9) 1 calc R U P G 2 H25E H 0.267003 0.369772 0.166965 0.199 Uiso 0.237(9) 1 calc R U P G 2 H25F H 0.284448 0.349110 0.112005 0.199 Uiso 0.237(9) 1 calc R U P G 2 C97A C 0.467(2) 0.3267(18) 0.0865(8) 0.136(7) Uani 0.237(9) 1 d D U P G 2 H97D H 0.449772 0.293096 0.074291 0.204 Uiso 0.237(9) 1 calc R U P G 2 H97E H 0.538289 0.318499 0.086404 0.204 Uiso 0.237(9) 1 calc R U P G 2 H97F H 0.449168 0.359758 0.065857 0.204 Uiso 0.237(9) 1 calc R U P G 2 C78A C 0.261(2) 1.1328(14) 0.3174(6) 0.191(7) Uani 0.415(12) 1 d D U P H 2 H78D H 0.322606 1.117998 0.329773 0.287 Uiso 0.415(12) 1 calc R U P H 2 H78E H 0.211251 1.112696 0.333031 0.287 Uiso 0.415(12) 1 calc R U P H 2 H78F H 0.239041 1.174009 0.324314 0.287 Uiso 0.415(12) 1 calc R U P H 2 C96A C 0.1942(19) 1.1462(12) 0.2371(11) 0.196(7) Uani 0.415(12) 1 d D U P H 2 H96D H 0.214300 1.137150 0.202624 0.293 Uiso 0.415(12) 1 calc R U P H 2 H96E H 0.138949 1.128785 0.250118 0.293 Uiso 0.415(12) 1 calc R U P H 2 H96F H 0.174269 1.187983 0.241507 0.293 Uiso 0.415(12) 1 calc R U P H 2 C95A C 0.3745(16) 1.1423(10) 0.2393(10) 0.180(7) Uani 0.415(12) 1 d D U P H 2 H95D H 0.427504 1.126127 0.257328 0.270 Uiso 0.415(12) 1 calc R U P H 2 H95E H 0.393247 1.128454 0.205832 0.270 Uiso 0.415(12) 1 calc R U P H 2 H95F H 0.362618 1.184276 0.239763 0.270 Uiso 0.415(12) 1 calc R U P H 2 C93A C 0.0031(11) 1.0308(11) 0.0909(7) 0.202(7) Uani 0.647(18) 1 d D U P J 2 H93D H -0.030291 1.061520 0.071767 0.303 Uiso 0.647(18) 1 calc R U P J 2 H93E H -0.005709 1.043737 0.124366 0.303 Uiso 0.647(18) 1 calc R U P J 2 H93F H -0.024685 0.996836 0.089906 0.303 Uiso 0.647(18) 1 calc R U P J 2 C94A C 0.1281(19) 0.9962(11) 0.0176(5) 0.193(8) Uani 0.647(18) 1 d D U P J 2 H94D H 0.198303 0.986449 0.004428 0.289 Uiso 0.647(18) 1 calc R U P J 2 H94E H 0.100178 0.962491 0.015885 0.289 Uiso 0.647(18) 1 calc R U P J 2 H94F H 0.095093 1.027508 -0.001213 0.289 Uiso 0.647(18) 1 calc R U P J 2 C92A C 0.1491(19) 1.0724(8) 0.0714(9) 0.239(9) Uani 0.647(18) 1 d D U P J 2 H92D H 0.140217 1.085125 0.104927 0.359 Uiso 0.647(18) 1 calc R U P J 2 H92E H 0.218600 1.066179 0.057072 0.359 Uiso 0.647(18) 1 calc R U P J 2 H92F H 0.110588 1.101963 0.053087 0.359 Uiso 0.647(18) 1 calc R U P J 2 C76A C 0.166(3) 0.8140(10) -0.0069(15) 0.157(7) Uani 0.241(10) 1 d D U P I 2 H76D H 0.208886 0.840554 -0.006324 0.235 Uiso 0.241(10) 1 calc R U P I 2 H76E H 0.147988 0.813754 -0.039068 0.235 Uiso 0.241(10) 1 calc R U P I 2 H76F H 0.105909 0.826334 0.016941 0.235 Uiso 0.241(10) 1 calc R U P I 2 C74A C 0.301(2) 0.7334(19) -0.0393(10) 0.139(7) Uani 0.241(10) 1 d D U P I 2 H74D H 0.350610 0.756404 -0.040899 0.208 Uiso 0.241(10) 1 calc R U P I 2 H74E H 0.331778 0.692677 -0.036452 0.208 Uiso 0.241(10) 1 calc R U P I 2 H74F H 0.271763 0.739166 -0.068766 0.208 Uiso 0.241(10) 1 calc R U P I 2 C75A C 0.147(3) 0.7137(17) 0.0040(16) 0.156(7) Uani 0.241(10) 1 d D U P I 2 H75D H 0.124846 0.717574 -0.027359 0.233 Uiso 0.241(10) 1 calc R U P I 2 H75E H 0.179333 0.673664 0.008665 0.233 Uiso 0.241(10) 1 calc R U P I 2 H75F H 0.090208 0.725146 0.029682 0.233 Uiso 0.241(10) 1 calc R U P I 2 O03X O 0.4840(9) 0.2159(6) 0.4759(6) 0.112(3) Uani 0.487(3) 1 d D U P B 2 Rb Rb 0.5958(4) 0.2924(2) 0.42124(16) 0.0868(12) Uani 0.487(3) 1 d D . P B 2 O2A O 0.5500(9) 0.4099(5) 0.3961(5) 0.107(3) Uani 0.487(3) 1 d D U P B 2 O02Y O 0.7322(9) 0.2060(5) 0.3596(5) 0.124(3) Uani 0.487(3) 1 d D U P B 2 O23 O 0.5314(10) 0.3084(5) 0.5254(4) 0.102(3) Uani 0.487(3) 1 d D U P B 2 O00L O 0.8072(8) 0.2757(6) 0.4209(5) 0.107(3) Uani 0.487(3) 1 d D U P B 2 O86A O 0.4642(9) 0.3328(5) 0.3512(4) 0.109(3) Uani 0.487(3) 1 d D U P B 2 N02O N 0.6692(9) 0.3777(5) 0.4740(5) 0.104(3) Uani 0.487(3) 1 d D U P B 2 N0 N 0.5199(11) 0.2048(6) 0.3697(6) 0.121(3) Uani 0.487(3) 1 d D U P B 2 C84A C 0.5493(15) 0.4481(7) 0.4320(8) 0.103(3) Uani 0.487(3) 1 d D U P B 2 H84C H 0.495294 0.446153 0.458999 0.123 Uiso 0.487(3) 1 calc R U P B 2 H84D H 0.538616 0.487701 0.419299 0.123 Uiso 0.487(3) 1 calc R U P B 2 C89A C 0.4805(16) 0.4302(8) 0.3656(7) 0.104(3) Uani 0.487(3) 1 d D U P B 2 H89C H 0.493954 0.465295 0.348608 0.125 Uiso 0.487(3) 1 calc R U P B 2 H89D H 0.413484 0.439501 0.384522 0.125 Uiso 0.487(3) 1 calc R U P B 2 C03P C 0.8263(12) 0.1997(8) 0.3667(7) 0.123(3) Uani 0.487(3) 1 d D U P B 2 H6 H 0.869074 0.182052 0.337020 0.148 Uiso 0.487(3) 1 calc R U P B 2 HG H 0.836171 0.171209 0.392796 0.148 Uiso 0.487(3) 1 calc R U P B 2 C87A C 0.6962(13) 0.1541(7) 0.3569(8) 0.134(4) Uani 0.487(3) 1 d D U P B 2 H87C H 0.683835 0.137252 0.389317 0.161 Uiso 0.487(3) 1 calc R U P B 2 H87D H 0.744757 0.125389 0.335599 0.161 Uiso 0.487(3) 1 calc R U P B 2 C04B C 0.5050(14) 0.2608(8) 0.5503(6) 0.109(3) Uani 0.487(3) 1 d D U P B 2 H04U H 0.471012 0.271634 0.583512 0.131 Uiso 0.487(3) 1 calc R U P B 2 H04V H 0.563550 0.229671 0.551903 0.131 Uiso 0.487(3) 1 calc R U P B 2 C83A C 0.5979(14) 0.3296(9) 0.5486(6) 0.100(3) Uani 0.487(3) 1 d D U P B 2 H83C H 0.659945 0.300369 0.547092 0.120 Uiso 0.487(3) 1 calc R U P B 2 H83D H 0.569537 0.337914 0.582962 0.120 Uiso 0.487(3) 1 calc R U P B 2 C04N C 0.8274(13) 0.3290(8) 0.4279(7) 0.107(3) Uani 0.487(3) 1 d D U P B 2 H04W H 0.809894 0.354372 0.400800 0.129 Uiso 0.487(3) 1 calc R U P B 2 H04X H 0.898707 0.323912 0.427413 0.129 Uiso 0.487(3) 1 calc R U P B 2 C86A C 0.8626(14) 0.2481(9) 0.3786(7) 0.114(3) Uani 0.487(3) 1 d D U P B 2 H86C H 0.931854 0.235052 0.382928 0.137 Uiso 0.487(3) 1 calc R U P B 2 H86D H 0.860280 0.275783 0.351571 0.137 Uiso 0.487(3) 1 calc R U P B 2 C157 C 0.4356(13) 0.2415(8) 0.5205(7) 0.106(3) Uani 0.487(3) 1 d D U P B 2 H99A H 0.402474 0.213809 0.539707 0.127 Uiso 0.487(3) 1 calc R U P B 2 H99B H 0.384470 0.275367 0.514481 0.127 Uiso 0.487(3) 1 calc R U P B 2 C1B C 0.4201(13) 0.2006(8) 0.4483(7) 0.117(3) Uani 0.487(3) 1 d D U P B 2 H1BA H 0.373944 0.235461 0.439564 0.141 Uiso 0.487(3) 1 calc R U P B 2 H1BB H 0.381525 0.175136 0.467136 0.141 Uiso 0.487(3) 1 calc R U P B 2 C85A C 0.4701(18) 0.2910(7) 0.3166(8) 0.112(3) Uani 0.487(3) 1 d D U P B 2 H85C H 0.536132 0.282808 0.296601 0.135 Uiso 0.487(3) 1 calc R U P B 2 H85D H 0.421305 0.305059 0.295166 0.135 Uiso 0.487(3) 1 calc R U P B 2 C90A C 0.4899(17) 0.3828(8) 0.3298(7) 0.109(3) Uani 0.487(3) 1 d D U P B 2 H90C H 0.447358 0.397121 0.305556 0.131 Uiso 0.487(3) 1 calc R U P B 2 H90D H 0.558458 0.372694 0.312687 0.131 Uiso 0.487(3) 1 calc R U P B 2 C0 C 0.6469(12) 0.4325(6) 0.4498(7) 0.105(3) Uani 0.487(3) 1 d D U P B 2 H0A H 0.699532 0.432692 0.421761 0.126 Uiso 0.487(3) 1 calc R U P B 2 H0B H 0.649156 0.463115 0.472192 0.126 Uiso 0.487(3) 1 calc R U P B 2 C1C C 0.7728(11) 0.3582(7) 0.4750(7) 0.101(3) Uani 0.487(3) 1 d D U P B 2 H1CA H 0.782337 0.330987 0.501946 0.121 Uiso 0.487(3) 1 calc R U P B 2 H1CB H 0.800470 0.391483 0.480837 0.121 Uiso 0.487(3) 1 calc R U P B 2 C82A C 0.6187(15) 0.3860(7) 0.5227(6) 0.103(3) Uani 0.487(3) 1 d D U P B 2 H82C H 0.555524 0.413822 0.522863 0.124 Uiso 0.487(3) 1 calc R U P B 2 H82D H 0.658187 0.403161 0.541596 0.124 Uiso 0.487(3) 1 calc R U P B 2 C1D C 0.4794(15) 0.1700(7) 0.4032(6) 0.121(3) Uani 0.487(3) 1 d D U P B 2 H1DA H 0.532854 0.139569 0.412415 0.145 Uiso 0.487(3) 1 calc R U P B 2 H1DB H 0.436714 0.151011 0.387937 0.145 Uiso 0.487(3) 1 calc R U P B 2 C1E C 0.4498(13) 0.2357(7) 0.3423(7) 0.115(3) Uani 0.487(3) 1 d D U P B 2 H1EA H 0.385874 0.246000 0.364063 0.138 Uiso 0.487(3) 1 calc R U P B 2 H1EB H 0.442373 0.209252 0.317435 0.138 Uiso 0.487(3) 1 calc R U P B 2 C88A C 0.6030(12) 0.1714(8) 0.3367(7) 0.129(3) Uani 0.487(3) 1 d D U P B 2 H88C H 0.615128 0.194294 0.307272 0.155 Uiso 0.487(3) 1 calc R U P B 2 H88D H 0.584842 0.136253 0.327072 0.155 Uiso 0.487(3) 1 calc R U P B 2 C04F C 0.7675(13) 0.6653(8) 0.0121(6) 0.125(3) Uani 0.535(7) 1 d D U P C 2 H04Y H 0.731016 0.702612 0.001389 0.150 Uiso 0.535(7) 1 calc R U P C 2 HH H 0.760859 0.635131 -0.009636 0.150 Uiso 0.535(7) 1 calc R U P C 2 Rb5 Rb 0.8586(5) 0.5598(3) 0.1056(2) 0.140(2) Uani 0.535(7) 1 d D . P C 2 O00T O 0.6941(10) 0.5339(6) 0.0764(6) 0.133(3) Uani 0.535(7) 1 d D U P C 2 O25 O 1.0673(8) 0.5413(6) 0.0699(5) 0.113(3) Uani 0.535(7) 1 d D U P C 2 O0 O 0.8712(11) 0.5583(7) 0.2042(4) 0.122(3) Uani 0.535(7) 1 d D U P C 2 O19 O 0.8426(11) 0.4399(5) 0.0996(7) 0.125(3) Uani 0.535(7) 1 d D U P C 2 O01T O 0.7662(11) 0.6619(6) 0.1616(5) 0.130(3) Uani 0.535(7) 1 d D U P C 2 O00O O 0.9350(11) 0.6132(7) 0.0147(5) 0.122(3) Uani 0.535(7) 1 d D U P C 2 N02Q N 1.0016(10) 0.4644(7) 0.1481(4) 0.118(3) Uani 0.535(7) 1 d D U P C 2 N03N N 0.7236(10) 0.6543(6) 0.0605(5) 0.126(3) Uani 0.535(7) 1 d D U P C 2 C158 C 0.6452(14) 0.5763(8) 0.0504(7) 0.132(3) Uani 0.535(7) 1 d D U P C 2 H10A H 0.579423 0.568177 0.051559 0.159 Uiso 0.535(7) 1 calc R U P C 2 H10B H 0.678730 0.569643 0.016539 0.159 Uiso 0.535(7) 1 calc R U P C 2 C1F C 0.6848(14) 0.4785(8) 0.0762(7) 0.128(3) Uani 0.535(7) 1 d D U P C 2 H1FA H 0.700797 0.464745 0.042371 0.154 Uiso 0.535(7) 1 calc R U P C 2 H1FB H 0.615227 0.477961 0.087912 0.154 Uiso 0.535(7) 1 calc R U P C 2 C02S C 1.0924(18) 0.5558(12) 0.0195(8) 0.114(3) Uani 0.535(7) 1 d D U P C 2 H02U H 1.076231 0.527875 -0.001301 0.136 Uiso 0.535(7) 1 calc R U P C 2 H02V H 1.163619 0.554293 0.011371 0.136 Uiso 0.535(7) 1 calc R U P C 2 C03Y C 1.1283(13) 0.4882(8) 0.0808(5) 0.121(3) Uani 0.535(7) 1 d D U P C 2 H8 H 1.198148 0.490377 0.074060 0.145 Uiso 0.535(7) 1 calc R U P C 2 HI H 1.119324 0.456596 0.061262 0.145 Uiso 0.535(7) 1 calc R U P C 2 C79A C 0.9476(16) 0.5204(10) 0.2230(6) 0.117(3) Uani 0.535(7) 1 d D U P C 2 H79C H 0.927603 0.516620 0.258229 0.141 Uiso 0.535(7) 1 calc R U P C 2 H79D H 1.006668 0.536875 0.217743 0.141 Uiso 0.535(7) 1 calc R U P C 2 C80A C 0.8258(17) 0.6111(10) 0.2297(7) 0.126(3) Uani 0.535(7) 1 d D U P C 2 H80C H 0.875040 0.634952 0.228292 0.151 Uiso 0.535(7) 1 calc R U P C 2 H80D H 0.805460 0.602234 0.264060 0.151 Uiso 0.535(7) 1 calc R U P C 2 C02X C 0.8972(14) 0.4005(8) 0.1275(9) 0.127(3) Uani 0.535(7) 1 d D U P C 2 H02W H 0.899522 0.361193 0.116579 0.153 Uiso 0.535(7) 1 calc R U P C 2 H02X H 0.863758 0.404475 0.161503 0.153 Uiso 0.535(7) 1 calc R U P C 2 C1G C 0.7416(13) 0.4399(8) 0.1033(8) 0.126(3) Uani 0.535(7) 1 d D U P C 2 H1GA H 0.736876 0.400841 0.094706 0.152 Uiso 0.535(7) 1 calc R U P C 2 H1GB H 0.711336 0.446444 0.137580 0.152 Uiso 0.535(7) 1 calc R U P C 2 C1H C 0.6792(15) 0.6909(9) 0.1485(8) 0.134(4) Uani 0.535(7) 1 d D U P C 2 H1HA H 0.653849 0.727063 0.167126 0.160 Uiso 0.535(7) 1 calc R U P C 2 H1HB H 0.629714 0.667007 0.155060 0.160 Uiso 0.535(7) 1 calc R U P C 2 C1I C 0.7393(15) 0.6450(10) 0.2109(6) 0.130(3) Uani 0.535(7) 1 d D U P C 2 H1IA H 0.689076 0.621796 0.212528 0.156 Uiso 0.535(7) 1 calc R U P C 2 H1IB H 0.710409 0.679728 0.231130 0.156 Uiso 0.535(7) 1 calc R U P C 2 C02K C 1.0369(13) 0.6137(11) 0.0114(11) 0.118(3) Uani 0.535(7) 1 d D U P C 2 H02Y H 1.044899 0.640433 0.035827 0.142 Uiso 0.535(7) 1 calc R U P C 2 HJ H 1.062083 0.627182 -0.020895 0.142 Uiso 0.535(7) 1 calc R U P C 2 C1J C 0.8734(13) 0.6669(8) 0.0072(6) 0.124(3) Uani 0.535(7) 1 d D U P C 2 H1JA H 0.895553 0.680608 -0.025508 0.149 Uiso 0.535(7) 1 calc R U P C 2 H1JB H 0.880563 0.694989 0.030729 0.149 Uiso 0.535(7) 1 calc R U P C 2 C1K C 0.9995(14) 0.4079(8) 0.1252(7) 0.129(3) Uani 0.535(7) 1 d D U P C 2 H1KA H 1.031805 0.406899 0.091045 0.155 Uiso 0.535(7) 1 calc R U P C 2 H1KB H 1.036751 0.375687 0.142087 0.155 Uiso 0.535(7) 1 calc R U P C 2 C04K C 1.0954(13) 0.4780(9) 0.1358(6) 0.123(3) Uani 0.535(7) 1 d D U P C 2 H04Z H 1.144804 0.446297 0.146743 0.147 Uiso 0.535(7) 1 calc R U P C 2 HK H 1.095020 0.513040 0.153819 0.147 Uiso 0.535(7) 1 calc R U P C 2 C77A C 0.9715(16) 0.4644(9) 0.2009(5) 0.120(3) Uani 0.535(7) 1 d D U P C 2 H77C H 0.913600 0.446972 0.208513 0.144 Uiso 0.535(7) 1 calc R U P C 2 H77D H 1.025189 0.439818 0.215270 0.144 Uiso 0.535(7) 1 calc R U P C 2 C1L C 0.6293(13) 0.6355(7) 0.0583(7) 0.131(3) Uani 0.535(7) 1 d D U P C 2 H1LA H 0.583587 0.645809 0.089011 0.157 Uiso 0.535(7) 1 calc R U P C 2 H1LB H 0.598181 0.656306 0.032008 0.157 Uiso 0.535(7) 1 calc R U P C 2 C81A C 0.6983(15) 0.7033(7) 0.0967(7) 0.134(3) Uani 0.535(7) 1 d D U P C 2 H81C H 0.752757 0.723678 0.091191 0.161 Uiso 0.535(7) 1 calc R U P C 2 H81D H 0.639492 0.730579 0.088860 0.161 Uiso 0.535(7) 1 calc R U P C 2 C159 C -0.2090(18) 0.7821(11) 0.3007(10) 0.112(3) Uani 0.322(11) 1 d D U P A 2 H10C H -0.280142 0.784155 0.310234 0.135 Uiso 0.322(11) 1 calc R U P A 2 H10D H -0.190259 0.810112 0.320344 0.135 Uiso 0.322(11) 1 calc R U P A 2 Rb4 Rb 0.0576(5) 0.7006(3) 0.2728(3) 0.124(3) Uani 0.322(11) 1 d D . P A 2 O20 O 0.2240(14) 0.7191(8) 0.3061(9) 0.097(3) Uani 0.322(11) 1 d D U P A 2 O00C O 0.0369(16) 0.7053(9) 0.1733(5) 0.105(3) Uani 0.322(11) 1 d D U P A 2 O21 O -0.0175(14) 0.6405(9) 0.3552(8) 0.096(3) Uani 0.322(11) 1 d D U P A 2 O22 O 0.0800(14) 0.8163(6) 0.2839(8) 0.112(3) Uani 0.322(11) 1 d D U P A 2 O24 O 0.1446(17) 0.6007(7) 0.2102(6) 0.092(3) Uani 0.322(11) 1 d D U P A 2 O00G O -0.1524(10) 0.7229(9) 0.3086(8) 0.106(3) Uani 0.322(11) 1 d D U P A 2 N00Q N 0.1931(13) 0.6003(7) 0.3110(7) 0.085(3) Uani 0.322(11) 1 d D U P A 2 N01Y N -0.0806(13) 0.7992(8) 0.2323(8) 0.120(3) Uani 0.322(11) 1 d D U P A 2 C02I C 0.277(2) 0.6767(10) 0.3347(11) 0.093(3) Uani 0.322(11) 1 d D U P A 2 H02Z H 0.242245 0.679549 0.368523 0.112 Uiso 0.322(11) 1 calc R U P A 2 HL H 0.343088 0.683636 0.334345 0.112 Uiso 0.322(11) 1 calc R U P A 2 C1M C 0.223(2) 0.7766(10) 0.3183(11) 0.102(3) Uani 0.322(11) 1 d D U P A 2 H1MA H 0.290827 0.780108 0.319472 0.123 Uiso 0.322(11) 1 calc R U P A 2 H1MB H 0.183635 0.786019 0.350742 0.123 Uiso 0.322(11) 1 calc R U P A 2 C03B C -0.047(2) 0.7415(12) 0.1582(10) 0.108(3) Uani 0.322(11) 1 d D U P A 2 H9 H -0.106017 0.726500 0.169842 0.129 Uiso 0.322(11) 1 calc R U P A 2 HM H -0.037437 0.743745 0.122593 0.129 Uiso 0.322(11) 1 calc R U P A 2 C1N C 0.065(2) 0.6510(12) 0.1484(9) 0.105(3) Uani 0.322(11) 1 d D U P A 2 H1NA H 0.072927 0.657236 0.113122 0.127 Uiso 0.322(11) 1 calc R U P A 2 H1NB H 0.013919 0.628693 0.157632 0.127 Uiso 0.322(11) 1 calc R U P A 2 C01L C -0.1230(16) 0.6475(12) 0.3629(13) 0.097(3) Uani 0.322(11) 1 d D U P A 2 H01G H -0.140706 0.622874 0.339761 0.116 Uiso 0.322(11) 1 calc R U P A 2 H01H H -0.145443 0.634621 0.395907 0.116 Uiso 0.322(11) 1 calc R U P A 2 C01{ C 0.0374(18) 0.5844(10) 0.3605(11) 0.095(3) Uani 0.322(11) 1 d D U P A 2 H01I H 0.031051 0.559386 0.334398 0.115 Uiso 0.322(11) 1 calc R U P A 2 H01J H 0.012473 0.568374 0.391787 0.115 Uiso 0.322(11) 1 calc R U P A 2 C1O C 0.1809(18) 0.8184(11) 0.2824(12) 0.108(3) Uani 0.322(11) 1 d D U P A 2 H1OA H 0.185588 0.857656 0.290226 0.129 Uiso 0.322(11) 1 calc R U P A 2 H1OB H 0.218234 0.808269 0.249608 0.129 Uiso 0.322(11) 1 calc R U P A 2 C03V C 0.0367(18) 0.8557(10) 0.2509(12) 0.115(3) Uani 0.322(11) 1 d D U P A 2 H11 H 0.074798 0.847108 0.218084 0.138 Uiso 0.322(11) 1 calc R U P A 2 HN H 0.039214 0.895090 0.259641 0.138 Uiso 0.322(11) 1 calc R U P A 2 C1P C 0.231(2) 0.5677(12) 0.2240(8) 0.088(3) Uani 0.322(11) 1 d D U P A 2 H1PA H 0.282731 0.590095 0.218655 0.105 Uiso 0.322(11) 1 calc R U P A 2 H1PB H 0.254169 0.532568 0.203850 0.105 Uiso 0.322(11) 1 calc R U P A 2 C1Q C 0.158(2) 0.6192(12) 0.1614(7) 0.097(3) Uani 0.322(11) 1 d D U P A 2 H1QA H 0.185230 0.585331 0.139896 0.117 Uiso 0.322(11) 1 calc R U P A 2 H1QB H 0.206402 0.644079 0.156907 0.117 Uiso 0.322(11) 1 calc R U P A 2 C1R C -0.172(2) 0.7062(13) 0.3571(10) 0.101(3) Uani 0.322(11) 1 d D U P A 2 H1RA H -0.243938 0.710327 0.367102 0.121 Uiso 0.322(11) 1 calc R U P A 2 H1RB H -0.150092 0.731479 0.377946 0.121 Uiso 0.322(11) 1 calc R U P A 2 C02G C 0.1448(18) 0.5864(11) 0.3582(8) 0.089(3) Uani 0.322(11) 1 d D U P A 2 H02 H 0.148855 0.615414 0.381771 0.107 Uiso 0.322(11) 1 calc R U P A 2 HO H 0.180800 0.548641 0.368161 0.107 Uiso 0.322(11) 1 calc R U P A 2 C02N C 0.2851(16) 0.6177(10) 0.3153(11) 0.089(3) Uani 0.322(11) 1 d D U P A 2 H12 H 0.326250 0.614583 0.282950 0.107 Uiso 0.322(11) 1 calc R U P A 2 HP H 0.320642 0.589581 0.336315 0.107 Uiso 0.322(11) 1 calc R U P A 2 C02P C 0.213(2) 0.5511(9) 0.2771(8) 0.087(3) Uani 0.322(11) 1 d D U P A 2 H14 H 0.155722 0.532622 0.282792 0.105 Uiso 0.322(11) 1 calc R U P A 2 HQ H 0.270417 0.522425 0.284206 0.105 Uiso 0.322(11) 1 calc R U P A 2 C03L C -0.056(2) 0.7999(11) 0.1798(10) 0.114(3) Uani 0.322(11) 1 d D U P A 2 H15 H 0.006048 0.812478 0.170344 0.137 Uiso 0.322(11) 1 calc R U P A 2 HR H -0.108295 0.827875 0.166856 0.137 Uiso 0.322(11) 1 calc R U P A 2 C1S C -0.0695(18) 0.8529(9) 0.2508(12) 0.120(3) Uani 0.322(11) 1 d D U P A 2 H1SA H -0.105974 0.858709 0.284127 0.144 Uiso 0.322(11) 1 calc R U P A 2 H1SB H -0.099372 0.884735 0.230907 0.144 Uiso 0.322(11) 1 calc R U P A 2 C1T C -0.1864(15) 0.7955(12) 0.2486(10) 0.117(4) Uani 0.322(11) 1 d D U P A 2 H1TA H -0.229548 0.832575 0.242044 0.140 Uiso 0.322(11) 1 calc R U P A 2 H1TB H -0.201094 0.765458 0.229464 0.140 Uiso 0.322(11) 1 calc R U P A 2 C42A C 1.186(3) 0.3982(13) 0.3472(11) 0.105(7) Uani 0.47(3) 1 d D U P D 2 H42D H 1.150554 0.416236 0.377778 0.157 Uiso 0.47(3) 1 calc R U P D 2 H42E H 1.183666 0.427131 0.321612 0.157 Uiso 0.47(3) 1 calc R U P D 2 H42F H 1.254278 0.381709 0.350203 0.157 Uiso 0.47(3) 1 calc R U P D 2 C43A C 1.1998(16) 0.3233(13) 0.2864(7) 0.103(6) Uani 0.47(3) 1 d D U P D 2 H43D H 1.257714 0.295493 0.293398 0.155 Uiso 0.47(3) 1 calc R U P D 2 H43E H 1.220480 0.353720 0.265729 0.155 Uiso 0.47(3) 1 calc R U P D 2 H43F H 1.160558 0.303898 0.269811 0.155 Uiso 0.47(3) 1 calc R U P D 2 C41A C 1.142(2) 0.3055(10) 0.3733(9) 0.111(6) Uani 0.47(3) 1 d D U P D 2 H41D H 1.211263 0.287603 0.374480 0.167 Uiso 0.47(3) 1 calc R U P D 2 H41E H 1.108280 0.276062 0.366371 0.167 Uiso 0.47(3) 1 calc R U P D 2 H41F H 1.111339 0.323677 0.404468 0.167 Uiso 0.47(3) 1 calc R U P D 2 C72A C 0.530(4) 1.0059(8) 0.404(2) 0.150(8) Uani 0.44(5) 1 d D U P F 2 H72D H 0.501336 1.012156 0.374645 0.224 Uiso 0.44(5) 1 calc R U P F 2 H72E H 0.576462 1.030777 0.404169 0.224 Uiso 0.44(5) 1 calc R U P F 2 H72F H 0.477900 1.015100 0.432305 0.224 Uiso 0.44(5) 1 calc R U P F 2 C71A C 0.560(4) 0.930(2) 0.4606(6) 0.133(7) Uani 0.44(5) 1 d D U P F 2 H71D H 0.489635 0.942849 0.471744 0.200 Uiso 0.44(5) 1 calc R U P F 2 H71E H 0.595589 0.950740 0.478597 0.200 Uiso 0.44(5) 1 calc R U P F 2 H71F H 0.580607 0.888759 0.466039 0.200 Uiso 0.44(5) 1 calc R U P F 2 C73A C 0.6975(14) 0.937(2) 0.3920(16) 0.162(8) Uani 0.44(5) 1 d D U P F 2 H73D H 0.725369 0.903795 0.370758 0.243 Uiso 0.44(5) 1 calc R U P F 2 H73E H 0.727888 0.932273 0.421103 0.243 Uiso 0.44(5) 1 calc R U P F 2 H73F H 0.709969 0.971993 0.375147 0.243 Uiso 0.44(5) 1 calc R U P F 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Rb1 0.0720(18) 0.0792(14) 0.1034(18) -0.0014(10) -0.0048(12) -0.0128(10) Rb2 0.0734(15) 0.108(3) 0.1103(18) 0.0168(14) -0.0242(13) -0.0264(16) Rb3 0.086(2) 0.1135(19) 0.079(2) -0.0242(14) 0.0028(16) -0.0289(14) O2 0.082(4) 0.113(5) 0.092(3) -0.008(4) 0.001(3) -0.036(4) O4 0.086(4) 0.101(5) 0.107(4) -0.019(4) -0.011(4) -0.030(4) O6 0.077(4) 0.115(4) 0.077(4) 0.001(3) -0.017(3) -0.029(3) C4 0.072(5) 0.085(5) 0.082(4) 0.004(4) -0.026(4) -0.024(4) C3 0.050(4) 0.095(5) 0.077(4) 0.001(4) -0.007(4) -0.018(3) O16 0.097(5) 0.172(5) 0.097(5) -0.017(5) 0.002(4) -0.044(5) O12 0.104(5) 0.113(5) 0.116(5) 0.010(4) -0.002(4) -0.032(4) O5 0.081(4) 0.128(5) 0.114(4) -0.004(4) -0.013(4) -0.024(4) C16 0.073(5) 0.084(5) 0.094(5) -0.011(4) -0.027(4) -0.005(4) C24 0.064(5) 0.096(5) 0.082(5) -0.006(4) -0.026(4) -0.012(4) C15 0.068(5) 0.074(4) 0.102(5) -0.001(4) -0.028(4) -0.011(4) O1 0.073(4) 0.133(4) 0.102(5) -0.001(4) 0.009(4) -0.027(3) C20 0.066(5) 0.074(4) 0.073(4) 0.004(3) -0.018(4) -0.014(3) C29 0.051(4) 0.101(5) 0.057(4) -0.001(3) -0.004(3) -0.015(4) C44 0.067(5) 0.079(5) 0.074(4) 0.005(3) -0.022(4) -0.012(3) O14 0.098(5) 0.156(6) 0.077(5) -0.001(5) -0.001(4) -0.034(4) O10 0.076(4) 0.123(5) 0.111(5) -0.013(5) -0.008(4) -0.023(4) C9 0.063(5) 0.091(5) 0.088(5) -0.008(4) -0.022(4) -0.022(4) C99 0.067(5) 0.113(6) 0.083(5) -0.012(4) -0.015(4) -0.006(4) O13 0.105(5) 0.149(5) 0.096(5) -0.011(5) 0.014(5) -0.024(4) C28 0.066(5) 0.080(5) 0.068(4) -0.001(3) -0.015(4) -0.005(3) N2 0.079(4) 0.106(4) 0.070(4) -0.016(3) -0.015(3) -0.037(3) C2 0.065(5) 0.080(5) 0.073(4) 0.006(3) -0.016(4) -0.019(4) C30 0.061(4) 0.077(5) 0.064(4) -0.010(3) -0.010(3) -0.007(3) O15 0.108(5) 0.174(6) 0.111(6) -0.020(5) 0.000(5) -0.040(5) C27 0.060(5) 0.092(5) 0.063(4) 0.002(3) -0.004(4) -0.015(4) C25 0.061(5) 0.105(5) 0.057(4) -0.008(3) -0.010(3) -0.004(4) C45 0.049(4) 0.078(5) 0.078(4) -0.001(4) -0.012(4) -0.014(3) C21 0.057(4) 0.083(5) 0.079(4) 0.016(4) -0.015(4) -0.023(3) C43 0.050(4) 0.094(5) 0.068(4) -0.007(4) -0.006(3) -0.013(3) C26 0.055(5) 0.100(5) 0.076(4) 0.002(4) -0.008(4) -0.012(4) C47 0.087(6) 0.084(5) 0.071(5) -0.007(4) -0.021(4) -0.006(4) C19 0.056(4) 0.074(4) 0.081(4) 0.005(3) -0.014(4) -0.009(3) C17 0.073(5) 0.093(5) 0.109(6) -0.008(4) -0.032(5) -0.003(4) C40 0.065(5) 0.079(5) 0.076(4) 0.006(4) -0.023(4) -0.005(3) O3 0.093(5) 0.110(4) 0.119(5) -0.002(4) 0.006(4) -0.027(4) C67 0.096(5) 0.076(4) 0.096(4) -0.005(4) -0.037(4) -0.003(4) C8 0.095(6) 0.100(5) 0.088(5) 0.002(4) -0.029(5) -0.033(4) C32 0.069(5) 0.085(5) 0.075(4) -0.006(4) -0.015(4) -0.013(4) C22 0.049(4) 0.096(5) 0.076(4) 0.009(4) -0.012(4) -0.008(3) C10 0.095(6) 0.072(5) 0.115(6) 0.011(4) -0.039(5) -0.029(4) C1 0.062(5) 0.079(5) 0.082(4) 0.001(4) -0.013(4) -0.011(3) C18 0.059(5) 0.107(5) 0.088(5) -0.017(4) -0.019(4) -0.005(4) C23 0.057(4) 0.097(5) 0.064(4) 0.001(4) -0.018(4) 0.003(3) C77 0.077(6) 0.078(5) 0.078(5) 0.003(4) -0.016(4) -0.006(4) C38 0.070(5) 0.091(5) 0.071(4) -0.003(4) -0.015(4) -0.015(4) C35 0.078(5) 0.083(5) 0.077(4) -0.004(4) -0.015(4) -0.024(4) C46 0.062(5) 0.082(5) 0.071(4) -0.005(4) -0.005(4) -0.016(4) C31 0.076(5) 0.094(5) 0.069(4) -0.003(4) -0.016(4) -0.010(4) C48 0.091(6) 0.084(5) 0.096(6) -0.013(4) -0.016(5) -0.012(4) C39 0.071(5) 0.078(5) 0.075(4) 0.003(3) -0.022(4) -0.017(3) C34 0.051(4) 0.086(5) 0.068(4) -0.003(3) -0.008(3) -0.012(3) C106 0.074(4) 0.123(5) 0.090(4) -0.009(5) 0.002(4) -0.037(4) C42 0.064(5) 0.087(5) 0.082(5) 0.003(4) -0.023(4) -0.017(4) C33 0.057(4) 0.081(5) 0.085(5) -0.006(4) -0.008(4) -0.016(3) C68 0.106(5) 0.094(5) 0.109(5) -0.003(4) -0.040(4) -0.006(4) C14 0.078(5) 0.069(4) 0.106(5) -0.008(4) -0.029(5) -0.005(4) C37 0.071(5) 0.082(5) 0.091(5) 0.009(4) -0.012(4) -0.012(4) O17 0.111(7) 0.185(7) 0.095(6) -0.027(5) 0.021(5) -0.059(5) C41 0.070(5) 0.102(6) 0.066(4) -0.011(4) -0.022(4) -0.019(4) C36 0.074(5) 0.101(6) 0.077(4) -0.001(4) -0.015(4) -0.024(4) C13 0.104(7) 0.085(5) 0.122(6) -0.014(5) -0.046(6) -0.005(4) C49 0.134(9) 0.095(6) 0.102(6) -0.022(5) -0.037(6) -0.005(6) N1 0.089(4) 0.132(5) 0.126(5) 0.006(5) 0.009(5) -0.025(4) C7 0.076(5) 0.102(6) 0.107(6) 0.001(5) -0.043(5) -0.023(4) C107 0.090(4) 0.113(5) 0.080(5) -0.008(4) 0.004(4) -0.044(4) C100 0.094(7) 0.145(7) 0.079(5) -0.007(5) -0.028(5) -0.006(5) C72 0.106(5) 0.097(5) 0.103(5) 0.006(4) -0.035(4) 0.003(4) C52 0.074(6) 0.111(6) 0.088(5) -0.015(4) -0.016(4) -0.010(4) C50 0.124(8) 0.094(6) 0.102(7) -0.011(5) -0.050(6) -0.014(5) C82 0.101(7) 0.107(6) 0.109(6) -0.018(5) -0.039(6) -0.007(5) O18 0.114(6) 0.181(7) 0.082(5) -0.015(5) -0.012(5) -0.059(5) C12 0.112(7) 0.076(5) 0.146(7) -0.020(5) -0.063(6) 0.007(4) C101 0.079(6) 0.207(10) 0.098(6) -0.025(6) -0.018(5) -0.045(6) C119 0.084(5) 0.113(5) 0.079(4) -0.009(4) -0.011(4) -0.021(4) C95 0.070(5) 0.096(5) 0.123(5) -0.027(4) -0.034(4) -0.001(4) C69 0.124(6) 0.120(5) 0.115(5) -0.016(4) -0.054(5) 0.007(4) C5 0.073(5) 0.097(5) 0.108(6) 0.019(4) -0.041(5) -0.024(4) C102 0.092(6) 0.138(7) 0.097(5) -0.034(5) -0.029(5) 0.004(5) C105 0.074(4) 0.132(5) 0.101(5) -0.007(5) 0.004(4) -0.035(4) C108 0.087(4) 0.107(5) 0.071(4) -0.008(4) -0.008(4) -0.034(4) C6 0.056(5) 0.091(5) 0.110(5) 0.005(4) -0.021(4) -0.013(4) C113 0.082(4) 0.102(6) 0.091(4) -0.020(5) -0.014(4) -0.031(4) C57 0.112(5) 0.077(5) 0.109(5) -0.005(4) -0.052(4) -0.014(4) C141 0.103(5) 0.153(5) 0.086(5) -0.009(5) 0.009(5) -0.026(5) C11 0.097(6) 0.086(5) 0.153(8) -0.021(5) -0.064(6) -0.008(4) C114 0.084(4) 0.106(5) 0.088(5) -0.018(4) -0.018(4) -0.024(4) N4 0.084(4) 0.119(4) 0.105(5) -0.006(5) -0.016(4) -0.028(4) C120 0.081(4) 0.106(5) 0.077(5) -0.009(4) -0.016(4) -0.025(4) N6 0.106(5) 0.174(6) 0.080(5) -0.007(5) -0.018(4) -0.048(5) C118 0.084(5) 0.121(5) 0.090(4) -0.008(4) -0.018(4) -0.023(4) C142 0.100(5) 0.155(6) 0.078(5) -0.007(5) 0.005(5) -0.027(5) C51 0.106(7) 0.102(6) 0.123(7) -0.018(5) -0.033(6) -0.024(5) C58 0.135(6) 0.089(5) 0.143(6) -0.018(4) -0.062(5) -0.005(4) C81 0.118(8) 0.150(8) 0.088(6) -0.013(5) -0.034(6) -0.024(6) C87 0.102(6) 0.120(6) 0.157(7) -0.030(5) -0.070(6) -0.015(5) C149 0.110(5) 0.175(6) 0.092(6) -0.010(5) -0.007(5) -0.037(5) O9 0.097(5) 0.137(6) 0.120(5) -0.021(5) -0.019(5) -0.020(5) C78 0.090(7) 0.159(8) 0.091(6) -0.004(5) -0.009(5) -0.049(5) C60 0.175(6) 0.085(5) 0.186(7) -0.013(5) -0.076(6) -0.007(5) C112 0.091(5) 0.105(5) 0.112(5) -0.020(5) -0.006(4) -0.032(4) C97 0.065(9) 0.090(11) 0.148(11) -0.023(9) -0.048(9) 0.007(9) C148 0.100(5) 0.174(6) 0.104(6) -0.014(5) 0.008(5) -0.051(5) C98 0.060(10) 0.105(9) 0.128(13) -0.012(10) 0.013(11) -0.007(8) C121 0.102(5) 0.127(6) 0.118(5) -0.003(5) -0.040(5) -0.018(5) C62 0.136(6) 0.094(5) 0.147(6) 0.001(5) -0.060(5) -0.021(5) C71 0.137(6) 0.117(5) 0.101(5) 0.001(4) -0.037(5) 0.013(5) C91 0.165(9) 0.093(7) 0.233(11) -0.059(8) -0.127(10) 0.026(7) C70 0.149(6) 0.139(5) 0.111(5) -0.017(4) -0.065(5) 0.032(5) C53 0.198(10) 0.125(6) 0.127(6) -0.020(6) -0.082(7) -0.034(7) C116 0.085(4) 0.126(6) 0.123(5) 0.000(5) -0.007(5) -0.018(5) C59 0.158(7) 0.101(5) 0.164(7) -0.034(5) -0.071(6) 0.000(5) C61 0.164(7) 0.101(5) 0.175(7) 0.005(5) -0.065(6) -0.019(5) C104 0.071(5) 0.142(5) 0.110(6) 0.000(5) 0.010(5) -0.027(4) C140 0.108(5) 0.152(5) 0.102(6) -0.014(6) 0.014(6) -0.021(5) C133 0.106(5) 0.130(5) 0.140(5) -0.008(5) -0.031(5) -0.025(5) C117 0.090(5) 0.124(6) 0.104(5) -0.002(4) -0.007(4) -0.022(5) C111 0.091(5) 0.107(5) 0.119(6) -0.010(4) -0.001(5) -0.033(4) C135 0.104(6) 0.114(5) 0.126(6) 0.010(5) -0.012(6) -0.038(5) C146 0.111(6) 0.174(6) 0.117(7) -0.019(6) 0.004(6) -0.032(5) C115 0.091(5) 0.130(6) 0.126(6) 0.010(5) 0.003(5) -0.015(5) C80 0.123(9) 0.182(9) 0.084(6) 0.002(6) -0.032(6) -0.069(7) N5 0.110(5) 0.166(5) 0.109(6) -0.025(5) 0.011(5) -0.027(5) C96 0.083(9) 0.088(10) 0.147(11) 0.003(9) -0.034(9) 0.001(8) C129 0.088(5) 0.128(6) 0.119(6) -0.018(5) -0.013(5) -0.024(5) C55 0.209(16) 0.113(10) 0.109(9) -0.019(9) -0.103(10) -0.022(14) C152 0.113(7) 0.179(7) 0.100(6) -0.032(6) 0.021(6) -0.047(6) C153 0.111(7) 0.185(7) 0.089(5) -0.022(5) 0.010(6) -0.060(6) C147 0.105(5) 0.176(6) 0.115(6) -0.016(6) 0.010(5) -0.046(5) C150 0.114(6) 0.179(7) 0.089(6) -0.010(6) -0.013(6) -0.038(6) C110 0.098(5) 0.114(5) 0.125(6) -0.003(5) 0.003(5) -0.022(5) C88 0.117(9) 0.143(8) 0.152(9) -0.033(7) -0.076(8) -0.014(7) O11 0.101(5) 0.121(5) 0.131(5) 0.004(5) -0.016(5) -0.033(4) C143 0.103(6) 0.163(7) 0.078(6) -0.003(6) -0.011(5) -0.031(5) C79 0.093(8) 0.217(11) 0.091(6) 0.018(6) -0.021(6) -0.079(7) C89 0.095(8) 0.120(8) 0.187(10) 0.002(7) -0.056(8) -0.032(6) C126 0.092(5) 0.117(5) 0.111(6) -0.001(5) -0.017(5) -0.026(5) C83 0.140(8) 0.208(9) 0.110(6) 0.006(6) -0.020(6) -0.047(7) C109 0.096(5) 0.118(5) 0.125(6) 0.003(5) 0.006(5) -0.021(5) C56 0.215(18) 0.118(10) 0.135(14) -0.011(9) -0.057(14) -0.055(11) N3 0.099(5) 0.126(5) 0.127(5) -0.006(4) -0.038(4) -0.024(4) C64 0.187(13) 0.108(9) 0.236(13) -0.056(10) -0.101(11) -0.002(10) C93 0.177(12) 0.091(10) 0.247(13) -0.055(10) -0.120(12) 0.023(10) C132 0.082(5) 0.123(5) 0.113(6) -0.007(5) -0.016(5) -0.023(5) C86 0.154(10) 0.197(11) 0.122(8) -0.054(8) -0.019(8) -0.054(9) C103 0.083(5) 0.141(5) 0.126(6) 0.007(5) 0.010(5) -0.026(4) C136 0.107(5) 0.112(5) 0.117(5) 0.008(5) -0.008(5) -0.032(5) C84 0.130(9) 0.215(12) 0.125(8) -0.010(8) -0.050(8) -0.073(8) C134 0.104(5) 0.127(5) 0.140(5) 0.000(5) -0.027(5) -0.029(5) C145 0.109(6) 0.171(6) 0.111(7) -0.025(6) 0.006(6) -0.027(5) C139 0.108(5) 0.158(5) 0.105(6) -0.018(6) 0.009(6) -0.026(5) C54 0.200(13) 0.173(16) 0.142(14) -0.007(12) -0.109(11) -0.042(11) C85 0.128(10) 0.215(11) 0.109(8) 0.019(8) -0.033(7) -0.067(8) C63 0.206(8) 0.105(6) 0.224(8) -0.018(6) -0.089(8) 0.013(6) C144 0.107(5) 0.172(7) 0.083(6) -0.002(5) -0.013(5) -0.036(5) C131 0.080(5) 0.126(6) 0.109(6) -0.007(5) -0.015(5) -0.023(5) C92 0.178(12) 0.098(10) 0.234(14) -0.057(10) -0.113(12) 0.018(10) C155 0.110(6) 0.178(7) 0.078(5) -0.011(5) -0.016(5) -0.057(5) C137 0.100(6) 0.111(6) 0.106(5) 0.005(5) -0.004(5) -0.023(5) C156 0.109(6) 0.178(7) 0.081(5) -0.009(5) -0.013(5) -0.049(5) C154 0.110(7) 0.180(7) 0.086(5) -0.019(6) -0.004(5) -0.068(6) C138 0.096(5) 0.115(6) 0.106(5) 0.000(5) -0.008(5) -0.025(5) C125 0.096(5) 0.110(6) 0.113(6) 0.001(6) -0.014(6) -0.029(5) C151 0.113(6) 0.174(6) 0.104(6) -0.029(6) 0.019(6) -0.036(6) O7 0.094(5) 0.117(6) 0.107(5) 0.008(5) -0.032(5) -0.022(5) C122 0.096(5) 0.121(6) 0.110(5) 0.003(5) -0.037(5) -0.019(5) O8 0.087(4) 0.114(5) 0.109(6) 0.001(5) -0.025(5) -0.016(4) C130 0.086(5) 0.133(6) 0.115(6) -0.015(5) -0.012(5) -0.021(5) C127 0.110(6) 0.142(6) 0.130(6) -0.017(6) -0.031(6) -0.013(6) C128 0.110(6) 0.135(6) 0.135(6) -0.030(5) -0.017(5) -0.010(5) C123 0.087(5) 0.112(6) 0.113(6) 0.009(5) -0.027(5) -0.013(5) C124 0.088(5) 0.111(6) 0.115(6) 0.007(5) -0.022(5) -0.013(5) C90 0.114(9) 0.145(9) 0.201(11) -0.043(8) -0.085(8) -0.005(7) C73 0.197(8) 0.203(8) 0.147(6) -0.010(7) -0.063(7) 0.045(7) C74 0.208(17) 0.210(16) 0.120(12) 0.006(13) -0.092(13) 0.043(15) C66 0.215(14) 0.082(9) 0.237(13) 0.011(9) -0.049(12) 0.018(10) C76 0.194(16) 0.224(17) 0.159(14) 0.012(15) -0.074(14) 0.068(15) C65 0.205(13) 0.107(9) 0.238(13) -0.017(11) -0.096(12) 0.030(10) C75 0.207(15) 0.201(14) 0.176(13) 0.001(13) -0.033(13) 0.095(13) C94 0.183(12) 0.108(10) 0.240(14) -0.069(10) -0.098(13) 0.038(10) C30A 0.179(11) 0.108(10) 0.255(14) -0.066(10) -0.113(12) 0.011(9) C27A 0.165(9) 0.092(7) 0.234(11) -0.057(7) -0.125(10) 0.027(7) C98A 0.181(11) 0.119(9) 0.225(13) -0.069(10) -0.109(12) 0.045(9) C1A 0.168(11) 0.105(9) 0.237(13) -0.046(9) -0.124(11) 0.042(9) C26A 0.108(12) 0.119(12) 0.176(13) -0.024(12) -0.068(11) -0.026(11) C25A 0.105(12) 0.133(12) 0.178(13) -0.021(12) -0.062(11) -0.032(11) C97A 0.118(12) 0.140(12) 0.160(13) -0.031(12) -0.076(12) -0.006(11) C78A 0.210(14) 0.116(11) 0.243(14) -0.036(12) -0.083(13) 0.013(12) C96A 0.217(14) 0.110(11) 0.242(14) 0.000(12) -0.084(14) 0.036(12) C95A 0.217(14) 0.093(11) 0.215(13) 0.001(11) -0.069(13) 0.023(11) C93A 0.185(13) 0.210(14) 0.169(11) -0.013(11) -0.069(11) 0.079(11) C94A 0.223(16) 0.219(14) 0.124(10) -0.028(10) -0.092(11) 0.028(12) C92A 0.239(16) 0.216(14) 0.191(14) 0.004(13) -0.012(14) 0.083(14) C76A 0.144(13) 0.222(14) 0.111(12) 0.004(12) -0.030(12) -0.046(13) C74A 0.135(13) 0.200(14) 0.096(12) -0.019(12) -0.034(11) -0.056(12) C75A 0.145(13) 0.204(14) 0.135(12) -0.027(13) -0.030(12) -0.068(12) O03X 0.097(5) 0.116(5) 0.128(5) 0.005(5) -0.021(5) -0.035(5) Rb 0.088(2) 0.086(2) 0.0868(17) -0.0107(16) -0.0201(14) -0.0144(15) O2A 0.087(4) 0.114(5) 0.120(6) 0.002(5) -0.021(5) -0.014(4) O02Y 0.108(6) 0.127(6) 0.130(5) -0.024(6) -0.025(5) -0.004(5) O23 0.099(5) 0.103(5) 0.108(5) -0.004(4) -0.007(4) -0.037(4) O00L 0.080(4) 0.125(5) 0.111(5) -0.015(5) -0.007(4) -0.019(4) O86A 0.095(5) 0.122(6) 0.112(5) 0.000(5) -0.030(4) -0.020(5) N02O 0.084(5) 0.118(5) 0.109(5) -0.002(5) -0.013(5) -0.023(4) N0 0.105(5) 0.130(5) 0.131(5) -0.010(5) -0.031(4) -0.024(4) C84A 0.089(5) 0.109(6) 0.112(6) -0.001(5) -0.019(5) -0.022(5) C89A 0.087(5) 0.113(5) 0.111(6) 0.009(5) -0.027(5) -0.013(5) C03P 0.101(5) 0.133(6) 0.129(6) -0.024(5) -0.011(5) -0.012(5) C87A 0.117(7) 0.139(7) 0.140(7) -0.028(6) -0.026(6) -0.005(6) C04B 0.105(5) 0.107(6) 0.112(6) 0.006(5) -0.001(5) -0.031(5) C83A 0.094(5) 0.108(6) 0.102(5) -0.003(5) -0.012(4) -0.034(5) C04N 0.082(5) 0.127(6) 0.109(6) -0.015(6) -0.010(5) -0.018(5) C86A 0.092(5) 0.127(6) 0.119(5) -0.019(5) -0.006(5) -0.020(5) C157 0.099(6) 0.108(5) 0.113(5) 0.009(5) -0.013(5) -0.035(5) C1B 0.102(6) 0.123(5) 0.133(6) 0.000(5) -0.026(5) -0.036(5) C85A 0.100(5) 0.125(6) 0.117(5) -0.003(5) -0.039(5) -0.017(5) C90A 0.095(5) 0.121(6) 0.112(6) 0.006(5) -0.029(5) -0.017(5) C0 0.092(5) 0.112(5) 0.110(5) 0.000(5) -0.016(5) -0.023(4) C1C 0.079(5) 0.119(5) 0.105(5) -0.007(5) -0.014(5) -0.021(4) C82A 0.087(5) 0.115(5) 0.111(5) -0.004(5) -0.015(5) -0.030(5) C1D 0.105(6) 0.125(6) 0.140(6) -0.008(5) -0.034(5) -0.030(5) C1E 0.100(5) 0.127(5) 0.127(5) -0.007(5) -0.039(5) -0.027(5) C88A 0.113(6) 0.136(6) 0.137(6) -0.017(5) -0.034(5) -0.012(5) C04F 0.108(5) 0.156(5) 0.103(6) -0.019(6) 0.005(6) -0.024(5) Rb5 0.110(3) 0.236(6) 0.084(2) -0.029(3) 0.0006(19) -0.071(3) O00T 0.110(5) 0.175(6) 0.113(6) -0.019(5) -0.001(5) -0.037(5) O25 0.100(5) 0.156(6) 0.080(4) 0.000(5) -0.003(4) -0.033(4) O0 0.107(6) 0.185(7) 0.083(4) -0.016(5) 0.001(5) -0.061(5) O19 0.100(5) 0.173(5) 0.098(5) -0.012(4) 0.007(4) -0.039(4) O01T 0.105(7) 0.185(7) 0.097(6) -0.036(5) 0.017(5) -0.046(5) O00O 0.106(5) 0.151(5) 0.097(5) -0.009(5) 0.014(5) -0.022(4) N02Q 0.107(5) 0.177(6) 0.080(5) -0.006(5) -0.014(4) -0.048(5) N03N 0.103(5) 0.165(5) 0.107(6) -0.028(5) -0.001(5) -0.029(5) C158 0.110(6) 0.172(6) 0.107(7) -0.024(6) 0.005(6) -0.029(5) C1F 0.103(5) 0.176(6) 0.107(6) -0.018(6) 0.005(5) -0.049(5) C02S 0.100(5) 0.156(6) 0.078(5) -0.005(5) 0.004(4) -0.027(5) C03Y 0.106(5) 0.166(6) 0.087(6) -0.001(5) -0.006(5) -0.030(5) C79A 0.107(6) 0.181(7) 0.080(5) -0.011(6) -0.015(5) -0.063(5) C80A 0.106(7) 0.188(7) 0.091(5) -0.025(5) 0.008(5) -0.060(6) C02X 0.111(5) 0.175(6) 0.095(6) -0.010(5) -0.007(5) -0.035(5) C1G 0.099(5) 0.175(6) 0.107(6) -0.013(5) 0.006(5) -0.049(5) C1H 0.111(7) 0.176(7) 0.105(7) -0.032(6) 0.016(6) -0.035(6) C1I 0.108(7) 0.189(7) 0.093(6) -0.029(6) 0.017(6) -0.052(6) C02K 0.104(5) 0.153(5) 0.088(5) -0.008(5) 0.010(5) -0.027(5) C1J 0.109(5) 0.152(5) 0.098(6) -0.010(6) 0.011(6) -0.021(5) C1K 0.115(5) 0.180(6) 0.092(5) -0.008(5) -0.008(5) -0.035(5) C04K 0.109(6) 0.171(7) 0.090(6) -0.001(6) -0.011(5) -0.040(6) C77A 0.112(6) 0.178(7) 0.080(5) -0.008(5) -0.016(5) -0.053(5) C1L 0.105(6) 0.171(6) 0.113(6) -0.027(6) 0.002(6) -0.032(5) C81A 0.111(6) 0.171(6) 0.111(6) -0.028(6) 0.007(6) -0.028(5) C159 0.076(5) 0.139(6) 0.114(6) 0.002(6) 0.009(6) -0.028(5) Rb4 0.076(4) 0.222(8) 0.088(3) -0.009(3) 0.002(3) -0.074(4) O20 0.087(5) 0.101(5) 0.107(5) -0.016(5) -0.009(4) -0.031(5) O00C 0.086(5) 0.124(6) 0.105(5) -0.006(5) -0.010(5) -0.026(5) O21 0.083(5) 0.115(5) 0.090(5) -0.009(5) 0.005(4) -0.038(5) O22 0.093(5) 0.113(5) 0.124(6) 0.004(5) 0.004(5) -0.026(5) O24 0.081(6) 0.118(5) 0.079(5) -0.003(5) -0.014(5) -0.027(5) O00G 0.073(5) 0.134(5) 0.104(6) -0.004(5) 0.007(5) -0.028(4) N00Q 0.081(4) 0.104(5) 0.078(5) -0.014(4) -0.011(4) -0.034(4) N01Y 0.088(4) 0.136(5) 0.126(6) 0.006(5) 0.005(5) -0.021(5) C02I 0.085(5) 0.103(6) 0.095(5) -0.018(5) -0.013(5) -0.029(5) C1M 0.089(5) 0.105(5) 0.112(6) -0.011(5) -0.004(5) -0.030(5) C03B 0.085(5) 0.128(6) 0.109(6) -0.002(5) -0.010(5) -0.024(6) C1N 0.086(6) 0.125(6) 0.102(5) -0.004(5) -0.010(5) -0.022(5) C01L 0.076(5) 0.123(6) 0.094(5) -0.007(5) 0.003(5) -0.037(5) C01{ 0.091(5) 0.114(6) 0.082(5) -0.009(5) 0.003(5) -0.035(5) C1O 0.092(6) 0.111(6) 0.118(6) -0.005(5) -0.002(6) -0.029(5) C03V 0.095(6) 0.117(5) 0.127(7) 0.003(6) 0.003(6) -0.023(5) C1P 0.080(5) 0.111(5) 0.075(5) -0.008(5) -0.013(5) -0.026(5) C1Q 0.084(5) 0.119(6) 0.089(5) -0.006(5) -0.014(5) -0.024(5) C1R 0.073(5) 0.130(6) 0.100(5) -0.008(5) 0.003(5) -0.034(5) C02G 0.087(5) 0.111(6) 0.074(5) -0.006(5) -0.007(5) -0.034(5) C02N 0.081(5) 0.106(6) 0.087(5) -0.018(5) -0.013(5) -0.031(5) C02P 0.079(5) 0.107(5) 0.080(6) -0.009(5) -0.013(5) -0.028(5) C03L 0.085(5) 0.131(6) 0.121(6) 0.002(6) -0.007(5) -0.021(6) C1S 0.092(5) 0.129(6) 0.129(6) 0.004(6) 0.005(6) -0.021(5) C1T 0.082(6) 0.138(6) 0.123(7) 0.004(6) 0.006(6) -0.027(6) C42A 0.057(10) 0.118(11) 0.127(15) -0.005(12) -0.002(12) -0.006(9) C43A 0.085(10) 0.098(13) 0.121(12) -0.025(10) -0.028(9) 0.004(10) C41A 0.079(9) 0.085(11) 0.158(11) -0.005(10) -0.034(10) 0.020(10) C72A 0.213(19) 0.116(11) 0.140(15) -0.012(11) -0.062(15) -0.054(12) C71A 0.190(17) 0.113(11) 0.127(11) -0.019(10) -0.094(12) -0.044(14) C73A 0.206(14) 0.155(16) 0.155(16) -0.010(13) -0.093(13) -0.055(13) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C -0.0001 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0005 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb 0.2624 1.1839 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O2 Rb1 O6 97.4(3) . . ? O2 Rb1 O1 59.4(2) . . ? O2 Rb1 N2 60.9(2) . . ? O2 Rb1 O3 119.3(3) . . ? O2 Rb1 N1 118.5(3) . . ? O4 Rb1 O2 96.7(3) . . ? O4 Rb1 O6 101.4(3) . . ? O4 Rb1 O5 124.7(3) . . ? O4 Rb1 O1 134.8(3) . . ? O4 Rb1 N2 60.5(2) . . ? O4 Rb1 O3 59.3(2) . . ? O4 Rb1 N1 119.8(3) . . ? O6 Rb1 O1 118.2(3) . . ? O6 Rb1 N2 61.6(2) . . ? O6 Rb1 O3 138.9(3) . . ? O6 Rb1 N1 118.5(3) . . ? O5 Rb1 O2 134.9(3) . . ? O5 Rb1 O6 60.6(2) . . ? O5 Rb1 O1 94.8(3) . . ? O5 Rb1 N2 121.6(2) . . ? O5 Rb1 O3 98.8(3) . . ? O5 Rb1 N1 58.7(3) . . ? O1 Rb1 N2 119.6(3) . . ? O1 Rb1 N1 59.8(3) . . ? N2 Rb1 N1 179.4(3) . . ? O3 Rb1 O1 97.3(3) . . ? O3 Rb1 N2 119.3(3) . . ? O3 Rb1 N1 61.0(3) . . ? O12 Rb2 N4 59.9(4) . . ? O12 Rb2 N3 118.9(4) . . ? O12 Rb2 O7 116.4(4) . . ? O10 Rb2 O12 97.7(4) . . ? O10 Rb2 N4 60.5(3) . . ? O10 Rb2 N3 119.8(3) . . ? O10 Rb2 O7 140.8(4) . . ? N4 Rb2 N3 178.6(4) . . ? O9 Rb2 O12 136.5(4) . . ? O9 Rb2 O10 59.9(3) . . ? O9 Rb2 N4 119.8(3) . . ? O9 Rb2 O11 97.5(4) . . ? O9 Rb2 N3 60.7(3) . . ? O9 Rb2 O7 101.0(3) . . ? O11 Rb2 O12 60.1(4) . . ? O11 Rb2 O10 120.5(4) . . ? O11 Rb2 N4 119.2(4) . . ? O11 Rb2 N3 59.4(4) . . ? O11 Rb2 O7 94.2(4) . . ? O7 Rb2 N4 119.9(3) . . ? O7 Rb2 N3 60.9(3) . . ? O8 Rb2 O12 93.9(4) . . ? O8 Rb2 O10 101.1(4) . . ? O8 Rb2 N4 60.6(3) . . ? O8 Rb2 O9 125.1(4) . . ? O8 Rb2 O11 132.1(4) . . ? O8 Rb2 N3 120.3(3) . . ? O8 Rb2 O7 60.0(3) . . ? O16 Rb3 N6 59.5(4) . . ? O16 Rb3 N5 119.5(4) . . ? O14 Rb3 O16 97.5(4) . . ? O14 Rb3 O13 58.6(3) . . ? O14 Rb3 N6 59.9(4) . . ? O14 Rb3 N5 118.4(4) . . ? O13 Rb3 O16 118.4(5) . . ? O13 Rb3 N6 117.2(4) . . ? O13 Rb3 N5 60.6(4) . . ? O15 Rb3 O16 58.5(4) . . ? O15 Rb3 O14 137.3(5) . . ? O15 Rb3 O13 99.6(5) . . ? O15 Rb3 O17 99.1(5) . . ? O15 Rb3 O18 118.1(5) . . ? O15 Rb3 N6 117.2(4) . . ? O15 Rb3 N5 62.3(4) . . ? O17 Rb3 O16 136.6(5) . . ? O17 Rb3 O14 119.8(5) . . ? O17 Rb3 O13 100.7(5) . . ? O17 Rb3 N6 119.5(5) . . ? O17 Rb3 N5 63.2(5) . . ? O18 Rb3 O16 93.7(5) . . ? O18 Rb3 O14 96.6(5) . . ? O18 Rb3 O13 140.1(5) . . ? O18 Rb3 O17 62.7(5) . . ? O18 Rb3 N6 57.8(4) . . ? O18 Rb3 N5 125.0(5) . . ? N5 Rb3 N6 177.2(4) . . ? C106 O2 Rb1 112.1(7) . . ? C107 O2 Rb1 114.2(6) . . ? C107 O2 C106 111.0(9) . . ? C113 O4 Rb1 120.2(6) . . ? C112 O4 Rb1 119.6(7) . . ? C112 O4 C113 112.4(8) . . ? C119 O6 Rb1 112.2(6) . . ? C119 O6 C118 113.3(9) . . ? C118 O6 Rb1 110.9(7) . . ? C9 C4 C3 119.5(6) . . ? C5 C4 C3 123.1(7) . . ? C5 C4 C9 116.9(6) . . ? C4 C3 C44 123.0(6) . . ? C2 C3 C4 118.9(6) . . ? C2 C3 C44 118.1(6) . . ? C149 O16 Rb3 114.9(10) . . ? C149 O16 C148 106.2(14) . . ? C148 O16 Rb3 102.9(11) . . ? C136 O12 Rb2 112.0(10) . . ? C136 O12 C137 113.2(12) . . ? C137 O12 Rb2 113.9(10) . . ? C116 O5 Rb1 119.3(8) . . ? C116 O5 C117 111.9(9) . . ? C117 O5 Rb1 114.5(7) . . ? C15 C16 H00C 119.3 . . ? C15 C16 C17 121.4(7) . . ? C17 C16 H00C 119.3 . . ? C25 C24 C99 122.7(6) . . ? C25 C24 C23 116.8(6) . . ? C23 C24 C99 120.3(6) . . ? C16 C15 C20 119.8(6) . . ? C16 C15 C14 121.9(6) . . ? C14 C15 C20 118.3(6) . . ? C105 O1 Rb1 113.3(7) . . ? C105 O1 C104 113.0(9) . . ? C104 O1 Rb1 115.6(7) . . ? C21 C20 C15 120.1(6) . . ? C19 C20 C15 118.2(6) . . ? C19 C20 C21 121.7(6) . . ? C28 C29 C44 119.1(6) . . ? C28 C29 C30 132.0(6) . . ? C30 C29 C44 108.2(5) . . ? C3 C44 C29 118.8(5) . . ? C43 C44 C3 133.6(6) . . ? C43 C44 C29 107.4(6) . . ? C142 O14 Rb3 114.9(11) . . ? C143 O14 Rb3 118.1(10) . . ? C143 O14 C142 109.2(14) . . ? C131 O10 Rb2 109.4(8) . . ? C130 O10 Rb2 110.5(9) . . ? C130 O10 C131 109.8(12) . . ? C8 C9 C4 117.2(6) . . ? C10 C9 C4 119.9(6) . . ? C10 C9 C8 122.8(7) . . ? C24 C99 C100 111.3(6) . . ? C24 C99 C101 110.2(6) . . ? C101 C99 C100 106.1(7) . . ? C102 C99 C24 112.9(6) . . ? C102 C99 C100 108.1(7) . . ? C102 C99 C101 107.9(7) . . ? C141 O13 Rb3 112.8(10) . . ? C140 O13 Rb3 110.8(10) . . ? C140 O13 C141 113.6(15) . . ? C29 C28 C27 123.5(6) . . ? C21 C28 C29 118.9(6) . . ? C21 C28 C27 117.5(6) . . ? C108 N2 Rb1 108.5(6) . . ? C108 N2 C114 111.7(8) . . ? C108 N2 C120 111.3(8) . . ? C114 N2 Rb1 108.5(6) . . ? C114 N2 C120 108.1(8) . . ? C120 N2 Rb1 108.6(6) . . ? C3 C2 C21 119.9(6) . . ? C3 C2 C1 120.9(6) . . ? C1 C2 C21 119.1(6) . . ? C29 C30 C45 105.2(5) . . ? C29 C30 C31 140.5(6) . . ? C45 C30 C31 112.3(6) . . ? C146 O15 Rb3 113.6(11) . . ? C146 O15 C147 129.5(15) . . ? C147 O15 Rb3 116.0(11) . . ? C26 C27 C28 121.7(6) . . ? C26 C27 C22 118.4(6) . . ? C22 C27 C28 119.8(6) . . ? C24 C25 H00U 118.8 . . ? C24 C25 C26 122.3(6) . . ? C26 C25 H00U 118.8 . . ? C43 C45 C30 112.8(6) . . ? C46 C45 C30 122.5(6) . . ? C46 C45 C43 124.2(6) . . ? C28 C21 C20 119.3(6) . . ? C28 C21 C2 121.6(6) . . ? C2 C21 C20 119.0(6) . . ? C44 C43 C42 138.9(6) . . ? C45 C43 C44 106.4(5) . . ? C45 C43 C42 114.2(6) . . ? C27 C26 H00Y 119.3 . . ? C25 C26 C27 121.5(6) . . ? C25 C26 H00Y 119.3 . . ? C48 C47 C35 122.9(8) . . ? C48 C47 C52 115.9(7) . . ? C52 C47 C35 121.1(7) . . ? C20 C19 C22 118.1(6) . . ? C20 C19 C18 121.4(6) . . ? C22 C19 C18 120.5(6) . . ? C16 C17 C18 119.1(6) . . ? C16 C17 C95 119.9(7) . . ? C18 C17 C95 120.7(6) . . ? C46 C40 C39 105.6(6) . . ? C46 C40 C41 114.9(6) . . ? C39 C40 C41 139.1(6) . . ? C111 O3 Rb1 110.7(7) . . ? C110 O3 Rb1 113.4(7) . . ? C110 O3 C111 112.1(9) . . ? C68 C67 C37 121.7(7) . . ? C72 C67 C68 115.7(7) . . ? C72 C67 C37 122.6(7) . . ? C9 C8 H015 117.6 . . ? C7 C8 C9 124.7(7) . . ? C7 C8 H015 117.6 . . ? C31 C32 H016 118.9 . . ? C31 C32 C33 122.2(6) . . ? C33 C32 H016 118.9 . . ? C27 C22 C19 120.4(6) . . ? C23 C22 C27 118.0(6) . . ? C23 C22 C19 121.2(5) . . ? C9 C10 C1 120.6(7) . . ? C9 C10 C11 120.9(6) . . ? C1 C10 C11 118.5(6) . . ? C2 C1 C10 118.5(6) . . ? C14 C1 C2 121.3(6) . . ? C14 C1 C10 120.1(6) . . ? C19 C18 H01A 120.5 . . ? C17 C18 C19 119.0(6) . . ? C17 C18 H01A 120.5 . . ? C24 C23 C22 122.7(6) . . ? C24 C23 H01B 118.6 . . ? C22 C23 H01B 118.6 . . ? C82 C77 C38 122.3(7) . . ? C82 C77 C78 116.5(7) . . ? C78 C77 C38 120.8(7) . . ? C39 C38 C77 120.7(6) . . ? C39 C38 C37 120.6(6) . . ? C37 C38 C77 118.7(6) . . ? C34 C35 C47 119.7(6) . . ? C36 C35 C47 117.4(6) . . ? C36 C35 C34 122.9(6) . . ? C45 C46 C40 123.2(6) . . ? C45 C46 C33 124.2(6) . . ? C40 C46 C33 112.5(6) . . ? C30 C31 H19 117.3 . . ? C32 C31 C30 125.3(6) . . ? C32 C31 H19 117.3 . . ? C47 C48 H48 119.0 . . ? C47 C48 C49 122.0(8) . . ? C49 C48 H48 119.0 . . ? C40 C39 C34 107.6(5) . . ? C38 C39 C40 132.4(6) . . ? C38 C39 C34 120.0(6) . . ? C35 C34 C39 117.7(6) . . ? C35 C34 C33 133.1(6) . . ? C33 C34 C39 109.2(6) . . ? O2 C106 H01C 109.7 . . ? O2 C106 H01D 109.7 . . ? H01C C106 H01D 108.2 . . ? C105 C106 O2 109.9(10) . . ? C105 C106 H01C 109.7 . . ? C105 C106 H01D 109.7 . . ? C43 C42 H13 119.0 . . ? C41 C42 C43 122.0(6) . . ? C41 C42 H13 119.0 . . ? C32 C33 C46 113.3(6) . . ? C34 C33 C32 141.2(6) . . ? C34 C33 C46 105.1(6) . . ? C67 C68 H58 118.1 . . ? C69 C68 C67 123.8(9) . . ? C69 C68 H58 118.1 . . ? C15 C14 C13 120.1(6) . . ? C1 C14 C15 120.8(6) . . ? C1 C14 C13 119.1(6) . . ? C38 C37 C67 121.1(6) . . ? C38 C37 C36 121.1(6) . . ? C36 C37 C67 117.8(6) . . ? C152 O17 Rb3 115.4(13) . . ? C152 O17 C153 105.7(15) . . ? C153 O17 Rb3 106.5(12) . . ? C40 C41 H21 119.3 . . ? C42 C41 C40 121.4(6) . . ? C42 C41 H21 119.3 . . ? C35 C36 C37 117.8(6) . . ? C35 C36 C57 121.6(6) . . ? C37 C36 C57 120.6(6) . . ? C14 C13 H24 119.4 . . ? C12 C13 C14 121.2(7) . . ? C12 C13 H24 119.4 . . ? C48 C49 H54 118.7 . . ? C50 C49 C48 122.5(9) . . ? C50 C49 H54 118.7 . . ? C115 N1 Rb1 110.4(8) . . ? C115 N1 C103 111.6(11) . . ? C109 N1 Rb1 107.8(8) . . ? C109 N1 C115 109.2(10) . . ? C109 N1 C103 106.6(10) . . ? C103 N1 Rb1 111.1(7) . . ? C8 C7 C6 117.3(6) . . ? C8 C7 C87 122.0(7) . . ? C6 C7 C87 120.7(7) . . ? O2 C107 H01E 109.9 . . ? O2 C107 H01F 109.9 . . ? O2 C107 C108 108.9(9) . . ? H01E C107 H01F 108.3 . . ? C108 C107 H01E 109.9 . . ? C108 C107 H01F 109.9 . . ? C99 C100 H44A 109.5 . . ? C99 C100 H44B 109.5 . . ? C99 C100 H44C 109.5 . . ? H44A C100 H44B 109.5 . . ? H44A C100 H44C 109.5 . . ? H44B C100 H44C 109.5 . . ? C67 C72 H59 118.7 . . ? C71 C72 C67 122.6(9) . . ? C71 C72 H59 118.7 . . ? C47 C52 H49 119.1 . . ? C51 C52 C47 121.8(8) . . ? C51 C52 H49 119.1 . . ? C49 C50 C51 114.4(8) . . ? C49 C50 C53 123.7(9) . . ? C51 C50 C53 121.9(10) . . ? C77 C82 H50 118.2 . . ? C77 C82 C81 123.5(8) . . ? C81 C82 H50 118.2 . . ? C155 O18 Rb3 122.5(11) . . ? C155 O18 C154 116.8(13) . . ? C154 O18 Rb3 113.6(13) . . ? C13 C12 C91 114.9(9) . . ? C13 C12 C27A 120.2(9) . . ? C11 C12 C13 121.6(7) . . ? C11 C12 C91 123.4(9) . . ? C11 C12 C27A 118.1(8) . . ? C99 C101 H45A 109.5 . . ? C99 C101 H45B 109.5 . . ? C99 C101 H45C 109.5 . . ? H45A C101 H45B 109.5 . . ? H45A C101 H45C 109.5 . . ? H45B C101 H45C 109.5 . . ? O6 C119 H02A 109.3 . . ? O6 C119 H02B 109.3 . . ? O6 C119 C120 111.5(10) . . ? H02A C119 H02B 108.0 . . ? C120 C119 H02A 109.3 . . ? C120 C119 H02B 109.3 . . ? C17 C95 C97 105.6(11) . . ? C17 C95 C42A 109.3(17) . . ? C17 C95 C43A 111.2(10) . . ? C98 C95 C17 109.2(16) . . ? C98 C95 C97 108.0(14) . . ? C98 C95 C96 117.1(17) . . ? C96 C95 C17 112.8(10) . . ? C96 C95 C97 103.3(11) . . ? C42A C95 C43A 105.5(12) . . ? C41A C95 C17 112.0(13) . . ? C41A C95 C42A 109.1(13) . . ? C41A C95 C43A 109.5(10) . . ? C68 C69 H64 120.4 . . ? C68 C69 C70 119.3(9) . . ? C70 C69 H64 120.4 . . ? C4 C5 H3 118.1 . . ? C6 C5 C4 123.9(7) . . ? C6 C5 H3 118.1 . . ? C99 C102 H46A 109.5 . . ? C99 C102 H46B 109.5 . . ? C99 C102 H46C 109.5 . . ? H46A C102 H46B 109.5 . . ? H46A C102 H46C 109.5 . . ? H46B C102 H46C 109.5 . . ? O1 C105 C106 111.6(11) . . ? O1 C105 H02C 109.3 . . ? O1 C105 H02D 109.3 . . ? C106 C105 H02C 109.3 . . ? C106 C105 H02D 109.3 . . ? H02C C105 H02D 108.0 . . ? N2 C108 C107 114.2(9) . . ? N2 C108 H02E 108.7 . . ? N2 C108 H02F 108.7 . . ? C107 C108 H02E 108.7 . . ? C107 C108 H02F 108.7 . . ? H02E C108 H02F 107.6 . . ? C7 C6 H7 120.3 . . ? C5 C6 C7 119.4(7) . . ? C5 C6 H7 120.3 . . ? O4 C113 H02G 109.9 . . ? O4 C113 H02H 109.9 . . ? O4 C113 C114 109.0(8) . . ? H02G C113 H02H 108.3 . . ? C114 C113 H02G 109.9 . . ? C114 C113 H02H 109.9 . . ? C58 C57 C36 122.2(8) . . ? C58 C57 C62 116.6(8) . . ? C62 C57 C36 121.2(8) . . ? O13 C141 H02O 109.8 . . ? O13 C141 H02P 109.8 . . ? O13 C141 C142 109.4(17) . . ? H02O C141 H02P 108.2 . . ? C142 C141 H02O 109.8 . . ? C142 C141 H02P 109.8 . . ? C10 C11 H10 120.4 . . ? C12 C11 C10 119.3(7) . . ? C12 C11 H10 120.4 . . ? N2 C114 C113 115.4(9) . . ? N2 C114 H02I 108.4 . . ? N2 C114 H02J 108.4 . . ? C113 C114 H02I 108.4 . . ? C113 C114 H02J 108.4 . . ? H02I C114 H02J 107.5 . . ? C126 N4 Rb2 107.5(8) . . ? C126 N4 C138 107.9(13) . . ? C132 N4 Rb2 110.6(8) . . ? C132 N4 C126 111.2(11) . . ? C132 N4 C138 107.3(13) . . ? C138 N4 Rb2 112.3(9) . . ? N2 C120 C119 113.7(9) . . ? N2 C120 H02K 108.8 . . ? N2 C120 H02L 108.8 . . ? C119 C120 H02K 108.8 . . ? C119 C120 H02L 108.8 . . ? H02K C120 H02L 107.7 . . ? C150 N6 Rb3 106.8(9) . . ? C144 N6 Rb3 106.9(10) . . ? C144 N6 C150 110.1(15) . . ? C144 N6 C156 109.4(13) . . ? C156 N6 Rb3 110.5(12) . . ? C156 N6 C150 112.9(13) . . ? O6 C118 H02M 109.1 . . ? O6 C118 H02N 109.1 . . ? O6 C118 C117 112.3(11) . . ? H02M C118 H02N 107.9 . . ? C117 C118 H02M 109.1 . . ? C117 C118 H02N 109.1 . . ? O14 C142 C141 109.8(16) . . ? O14 C142 H02Q 109.7 . . ? O14 C142 H02R 109.7 . . ? C141 C142 H02Q 109.7 . . ? C141 C142 H02R 109.7 . . ? H02Q C142 H02R 108.2 . . ? C52 C51 C50 123.2(9) . . ? C52 C51 H55 118.4 . . ? C50 C51 H55 118.4 . . ? C57 C58 H52 118.8 . . ? C57 C58 C59 122.5(10) . . ? C59 C58 H52 118.8 . . ? C82 C81 H56 120.6 . . ? C82 C81 C80 118.8(9) . . ? C80 C81 H56 120.6 . . ? C7 C87 C88 109.0(8) . . ? C7 C87 C89 107.7(8) . . ? C7 C87 C90 113.1(7) . . ? C7 C87 C26A 110.1(14) . . ? C7 C87 C97A 112.6(17) . . ? C88 C87 C89 111.4(8) . . ? C88 C87 C90 107.4(10) . . ? C89 C87 C90 108.4(10) . . ? C26A C87 C97A 103.9(14) . . ? C25A C87 C7 115.6(15) . . ? C25A C87 C26A 106.9(15) . . ? C25A C87 C97A 106.9(14) . . ? O16 C149 H02S 109.7 . . ? O16 C149 H02T 109.7 . . ? O16 C149 C150 109.8(15) . . ? H02S C149 H02T 108.2 . . ? C150 C149 H02S 109.7 . . ? C150 C149 H02T 109.7 . . ? C129 O9 Rb2 117.7(8) . . ? C129 O9 C128 118.2(10) . . ? C128 O9 Rb2 122.0(8) . . ? C77 C78 H51 119.2 . . ? C79 C78 C77 121.5(8) . . ? C79 C78 H51 119.2 . . ? C59 C60 C61 118.7(10) . . ? C59 C60 C63 117.4(13) . . ? C61 C60 C63 123.8(13) . . ? O4 C112 H03A 109.8 . . ? O4 C112 H03B 109.8 . . ? O4 C112 C111 109.3(10) . . ? H03A C112 H03B 108.3 . . ? C111 C112 H03A 109.8 . . ? C111 C112 H03B 109.8 . . ? C95 C97 H41A 109.5 . . ? C95 C97 H41B 109.5 . . ? C95 C97 H41C 109.5 . . ? H41A C97 H41B 109.5 . . ? H41A C97 H41C 109.5 . . ? H41B C97 H41C 109.5 . . ? O16 C148 H03W 108.2 . . ? O16 C148 H03X 108.2 . . ? H03W C148 H03X 107.3 . . ? C147 C148 O16 116.5(16) . . ? C147 C148 H03W 108.2 . . ? C147 C148 H03X 108.2 . . ? C95 C98 H42A 109.5 . . ? C95 C98 H42B 109.5 . . ? C95 C98 H42C 109.5 . . ? H42A C98 H42B 109.5 . . ? H42A C98 H42C 109.5 . . ? H42B C98 H42C 109.5 . . ? H03O C121 H03P 107.1 . . ? N3 C121 H03O 107.8 . . ? N3 C121 H03P 107.8 . . ? N3 C121 C122 118.0(14) . . ? C122 C121 H03O 107.8 . . ? C122 C121 H03P 107.8 . . ? C57 C62 H53 120.1 . . ? C57 C62 C61 119.8(10) . . ? C61 C62 H53 120.1 . . ? C72 C71 H65 119.6 . . ? C72 C71 C70 120.8(9) . . ? C70 C71 H65 119.6 . . ? C12 C91 C94 109.3(13) . . ? C93 C91 C12 109.7(14) . . ? C93 C91 C92 110.9(11) . . ? C93 C91 C94 108.6(11) . . ? C92 C91 C12 109.7(14) . . ? C92 C91 C94 108.7(11) . . ? C69 C70 C73 122.0(9) . . ? C71 C70 C69 117.7(8) . . ? C71 C70 C73 119.3(10) . . ? C50 C53 C55 107.7(16) . . ? C50 C53 C56 110.2(17) . . ? C50 C53 C54 108.2(12) . . ? C50 C53 C72A 104(2) . . ? C50 C53 C71A 122.2(19) . . ? C50 C53 C73A 108.7(16) . . ? C55 C53 C54 104.6(18) . . ? C56 C53 C55 113(2) . . ? C56 C53 C54 113.0(18) . . ? C72A C53 C73A 110(2) . . ? C71A C53 C72A 102(3) . . ? C71A C53 C73A 109(2) . . ? O5 C116 H03C 110.2 . . ? O5 C116 H03D 110.2 . . ? O5 C116 C115 107.5(11) . . ? H03C C116 H03D 108.5 . . ? C115 C116 H03C 110.2 . . ? C115 C116 H03D 110.2 . . ? C58 C59 H60 119.8 . . ? C60 C59 C58 120.5(11) . . ? C60 C59 H60 119.8 . . ? C60 C61 C62 121.8(12) . . ? C60 C61 H61 119.1 . . ? C62 C61 H61 119.1 . . ? O1 C104 H03E 110.3 . . ? O1 C104 H03F 110.3 . . ? H03E C104 H03F 108.6 . . ? C103 C104 O1 107.0(11) . . ? C103 C104 H03E 110.3 . . ? C103 C104 H03F 110.3 . . ? O13 C140 H03Y 109.4 . . ? O13 C140 H 109.4 . . ? O13 C140 C139 111.3(15) . . ? H03Y C140 H 108.0 . . ? C139 C140 H03Y 109.4 . . ? C139 C140 H 109.4 . . ? H03Q C133 H03R 107.3 . . ? N3 C133 H03Q 108.1 . . ? N3 C133 H03R 108.1 . . ? N3 C133 C134 116.6(14) . . ? C134 C133 H03Q 108.1 . . ? C134 C133 H03R 108.1 . . ? O5 C117 C118 110.1(10) . . ? O5 C117 H03G 109.6 . . ? O5 C117 H03H 109.6 . . ? C118 C117 H03G 109.6 . . ? C118 C117 H03H 109.6 . . ? H03G C117 H03H 108.2 . . ? O3 C111 C112 110.9(10) . . ? O3 C111 H03I 109.5 . . ? O3 C111 H03J 109.5 . . ? C112 C111 H03I 109.5 . . ? C112 C111 H03J 109.5 . . ? H03I C111 H03J 108.0 . . ? H03S C135 H03T 108.1 . . ? O11 C135 H03S 109.5 . . ? O11 C135 H03T 109.5 . . ? O11 C135 C136 110.7(15) . . ? C136 C135 H03S 109.5 . . ? C136 C135 H03T 109.5 . . ? O15 C146 H03Z 104.0 . . ? O15 C146 HA 104.0 . . ? O15 C146 C145 133.0(19) . . ? H03Z C146 HA 105.5 . . ? C145 C146 H03Z 104.0 . . ? C145 C146 HA 104.0 . . ? N1 C115 C116 113.2(11) . . ? N1 C115 H03K 108.9 . . ? N1 C115 H03L 108.9 . . ? C116 C115 H03K 108.9 . . ? C116 C115 H03L 108.9 . . ? H03K C115 H03L 107.7 . . ? C81 C80 C83 122.5(9) . . ? C79 C80 C81 117.9(8) . . ? C79 C80 C83 119.3(9) . . ? C145 N5 Rb3 109.8(10) . . ? C145 N5 C151 106.7(15) . . ? C139 N5 Rb3 110.6(11) . . ? C139 N5 C145 110.3(16) . . ? C139 N5 C151 117.2(15) . . ? C151 N5 Rb3 101.9(12) . . ? C95 C96 H43A 109.5 . . ? C95 C96 H43B 109.5 . . ? C95 C96 H43C 109.5 . . ? H43A C96 H43B 109.5 . . ? H43A C96 H43C 109.5 . . ? H43B C96 H43C 109.5 . . ? O9 C129 H03U 108.1 . . ? O9 C129 H03V 108.1 . . ? O9 C129 C130 116.7(13) . . ? H03U C129 H03V 107.3 . . ? C130 C129 H03U 108.1 . . ? C130 C129 H03V 108.1 . . ? C53 C55 H71A 109.5 . . ? C53 C55 H71B 109.5 . . ? C53 C55 H71C 109.5 . . ? H71A C55 H71B 109.5 . . ? H71A C55 H71C 109.5 . . ? H71B C55 H71C 109.5 . . ? O17 C152 H03 109.9 . . ? O17 C152 HB 109.9 . . ? O17 C152 C151 109.0(17) . . ? H03 C152 HB 108.3 . . ? C151 C152 H03 109.9 . . ? C151 C152 HB 109.9 . . ? O17 C153 H1 109.5 . . ? O17 C153 HC 109.5 . . ? O17 C153 C154 110.8(18) . . ? H1 C153 HC 108.1 . . ? C154 C153 H1 109.5 . . ? C154 C153 HC 109.5 . . ? O15 C147 C148 121.6(17) . . ? O15 C147 H2 106.9 . . ? O15 C147 HD 106.9 . . ? C148 C147 H2 106.9 . . ? C148 C147 HD 106.9 . . ? H2 C147 HD 106.7 . . ? N6 C150 H4 109.4 . . ? N6 C150 HE 109.4 . . ? C149 C150 N6 111.1(15) . . ? C149 C150 H4 109.4 . . ? C149 C150 HE 109.4 . . ? H4 C150 HE 108.0 . . ? O3 C110 H03M 109.6 . . ? O3 C110 H03N 109.6 . . ? O3 C110 C109 110.1(10) . . ? H03M C110 H03N 108.2 . . ? C109 C110 H03M 109.6 . . ? C109 C110 H03N 109.6 . . ? C87 C88 H25A 109.5 . . ? C87 C88 H25B 109.5 . . ? C87 C88 H25C 109.5 . . ? H25A C88 H25B 109.5 . . ? H25A C88 H25C 109.5 . . ? H25B C88 H25C 109.5 . . ? C135 O11 Rb2 109.8(10) . . ? C134 O11 Rb2 115.4(11) . . ? C134 O11 C135 115.1(12) . . ? O14 C143 H5 110.4 . . ? O14 C143 HF 110.4 . . ? O14 C143 C144 106.6(15) . . ? H5 C143 HF 108.6 . . ? C144 C143 H5 110.4 . . ? C144 C143 HF 110.4 . . ? C78 C79 C80 121.2(9) . . ? C78 C79 H57 119.4 . . ? C80 C79 H57 119.4 . . ? C87 C89 H26A 109.5 . . ? C87 C89 H26B 109.5 . . ? C87 C89 H26C 109.5 . . ? H26A C89 H26B 109.5 . . ? H26A C89 H26C 109.5 . . ? H26B C89 H26C 109.5 . . ? N4 C126 H04E 108.8 . . ? N4 C126 H04F 108.8 . . ? N4 C126 C125 114.0(11) . . ? H04E C126 H04F 107.7 . . ? C125 C126 H04E 108.8 . . ? C125 C126 H04F 108.8 . . ? C80 C83 C85 107.5(9) . . ? C80 C83 C76A 111.2(18) . . ? C80 C83 C74A 111.8(16) . . ? C86 C83 C80 101.9(9) . . ? C86 C83 C84 109.6(11) . . ? C86 C83 C85 114.1(11) . . ? C84 C83 C80 115.0(9) . . ? C84 C83 C85 108.7(11) . . ? C76A C83 C74A 104.5(15) . . ? C75A C83 C80 118(2) . . ? C75A C83 C76A 106.2(15) . . ? C75A C83 C74A 104.4(14) . . ? N1 C109 C110 116.6(10) . . ? N1 C109 H04A 108.1 . . ? N1 C109 H04B 108.1 . . ? C110 C109 H04A 108.1 . . ? C110 C109 H04B 108.1 . . ? H04A C109 H04B 107.3 . . ? C53 C56 H72A 109.5 . . ? C53 C56 H72B 109.5 . . ? C53 C56 H72C 109.5 . . ? H72A C56 H72B 109.5 . . ? H72A C56 H72C 109.5 . . ? H72B C56 H72C 109.5 . . ? C121 N3 Rb2 107.6(9) . . ? C121 N3 C127 111.1(14) . . ? C133 N3 Rb2 108.8(10) . . ? C133 N3 C121 108.6(15) . . ? C133 N3 C127 114.3(12) . . ? C127 N3 Rb2 106.3(8) . . ? H78A C64 H78B 109.5 . . ? H78A C64 H78C 109.5 . . ? H78B C64 H78C 109.5 . . ? C63 C64 H78A 109.5 . . ? C63 C64 H78B 109.5 . . ? C63 C64 H78C 109.5 . . ? C91 C93 H1A 109.5 . . ? C91 C93 H1B 109.5 . . ? C91 C93 H1C 109.5 . . ? H1A C93 H1B 109.5 . . ? H1A C93 H1C 109.5 . . ? H1B C93 H1C 109.5 . . ? N4 C132 H04G 109.3 . . ? N4 C132 H04H 109.3 . . ? N4 C132 C131 111.6(13) . . ? H04G C132 H04H 108.0 . . ? C131 C132 H04G 109.3 . . ? C131 C132 H04H 109.3 . . ? C83 C86 H74A 109.5 . . ? C83 C86 H74B 109.5 . . ? C83 C86 H74C 109.5 . . ? H74A C86 H74B 109.5 . . ? H74A C86 H74C 109.5 . . ? H74B C86 H74C 109.5 . . ? N1 C103 H04C 108.7 . . ? N1 C103 H04D 108.7 . . ? C104 C103 N1 114.1(11) . . ? C104 C103 H04C 108.7 . . ? C104 C103 H04D 108.7 . . ? H04C C103 H04D 107.6 . . ? O12 C136 C135 109.6(15) . . ? O12 C136 H04I 109.8 . . ? O12 C136 H04J 109.8 . . ? C135 C136 H04I 109.8 . . ? C135 C136 H04J 109.8 . . ? H04I C136 H04J 108.2 . . ? C83 C84 H75A 109.5 . . ? C83 C84 H75B 109.5 . . ? C83 C84 H75C 109.5 . . ? H75A C84 H75B 109.5 . . ? H75A C84 H75C 109.5 . . ? H75B C84 H75C 109.5 . . ? C133 C134 H04K 109.3 . . ? C133 C134 H04L 109.3 . . ? O11 C134 C133 111.6(16) . . ? O11 C134 H04K 109.3 . . ? O11 C134 H04L 109.3 . . ? H04K C134 H04L 108.0 . . ? C146 C145 N5 114.2(15) . . ? C146 C145 H04O 108.7 . . ? C146 C145 H04P 108.7 . . ? N5 C145 H04O 108.7 . . ? N5 C145 H04P 108.7 . . ? H04O C145 H04P 107.6 . . ? C140 C139 H04Q 109.0 . . ? C140 C139 H04R 109.0 . . ? N5 C139 C140 113.1(16) . . ? N5 C139 H04Q 109.0 . . ? N5 C139 H04R 109.0 . . ? H04Q C139 H04R 107.8 . . ? C53 C54 H73A 109.5 . . ? C53 C54 H73B 109.5 . . ? C53 C54 H73C 109.5 . . ? H73A C54 H73B 109.5 . . ? H73A C54 H73C 109.5 . . ? H73B C54 H73C 109.5 . . ? C83 C85 H76A 109.5 . . ? C83 C85 H76B 109.5 . . ? C83 C85 H76C 109.5 . . ? H76A C85 H76B 109.5 . . ? H76A C85 H76C 109.5 . . ? H76B C85 H76C 109.5 . . ? C64 C63 C60 110.7(11) . . ? C64 C63 C66 110.8(11) . . ? C64 C63 C65 105.0(10) . . ? C66 C63 C60 112.0(12) . . ? C66 C63 C65 105.1(10) . . ? C65 C63 C60 112.9(12) . . ? C78A C63 C60 108.9(15) . . ? C78A C63 C95A 109.6(12) . . ? C96A C63 C60 109.7(14) . . ? C96A C63 C78A 117.2(12) . . ? C96A C63 C95A 112.2(12) . . ? C95A C63 C60 97.3(13) . . ? N6 C144 C143 118.3(14) . . ? N6 C144 H04S 107.7 . . ? N6 C144 H04T 107.7 . . ? C143 C144 H04S 107.7 . . ? C143 C144 H04T 107.7 . . ? H04S C144 H04T 107.1 . . ? O10 C131 C132 112.6(12) . . ? O10 C131 H04M 109.1 . . ? O10 C131 H04N 109.1 . . ? C132 C131 H04M 109.1 . . ? C132 C131 H04N 109.1 . . ? H04M C131 H04N 107.8 . . ? C91 C92 H30A 109.5 . . ? C91 C92 H30B 109.5 . . ? C91 C92 H30C 109.5 . . ? H30A C92 H30B 109.5 . . ? H30A C92 H30C 109.5 . . ? H30B C92 H30C 109.5 . . ? O18 C155 H79A 109.6 . . ? O18 C155 H79B 109.6 . . ? O18 C155 C156 110.2(14) . . ? H79A C155 H79B 108.1 . . ? C156 C155 H79A 109.6 . . ? C156 C155 H79B 109.6 . . ? O12 C137 H83A 109.5 . . ? O12 C137 H83B 109.5 . . ? O12 C137 C138 110.6(13) . . ? H83A C137 H83B 108.1 . . ? C138 C137 H83A 109.5 . . ? C138 C137 H83B 109.5 . . ? N6 C156 H77A 108.4 . . ? N6 C156 H77B 108.4 . . ? C155 C156 N6 115.3(15) . . ? C155 C156 H77A 108.4 . . ? C155 C156 H77B 108.4 . . ? H77A C156 H77B 107.5 . . ? O18 C154 C153 112.7(14) . . ? O18 C154 H80A 109.1 . . ? O18 C154 H80B 109.1 . . ? C153 C154 H80A 109.1 . . ? C153 C154 H80B 109.1 . . ? H80A C154 H80B 107.8 . . ? N4 C138 C137 113.8(13) . . ? N4 C138 H82A 108.8 . . ? N4 C138 H82B 108.8 . . ? C137 C138 H82A 108.8 . . ? C137 C138 H82B 108.8 . . ? H82A C138 H82B 107.7 . . ? C126 C125 H84A 110.0 . . ? C126 C125 H84B 110.0 . . ? H84A C125 H84B 108.4 . . ? O8 C125 C126 108.6(11) . . ? O8 C125 H84A 110.0 . . ? O8 C125 H84B 110.0 . . ? N5 C151 H81A 106.7 . . ? N5 C151 H81B 106.7 . . ? C152 C151 N5 122.5(18) . . ? C152 C151 H81A 106.7 . . ? C152 C151 H81B 106.7 . . ? H81A C151 H81B 106.6 . . ? C122 O7 Rb2 112.9(8) . . ? C122 O7 C123 114.2(10) . . ? C123 O7 Rb2 109.5(9) . . ? C121 C122 H85A 109.4 . . ? C121 C122 H85B 109.4 . . ? O7 C122 C121 111.1(13) . . ? O7 C122 H85A 109.4 . . ? O7 C122 H85B 109.4 . . ? H85A C122 H85B 108.0 . . ? C125 O8 Rb2 116.1(8) . . ? C124 O8 Rb2 121.0(9) . . ? C124 O8 C125 112.6(11) . . ? O10 C130 C129 112.4(14) . . ? O10 C130 H86A 109.1 . . ? O10 C130 H86B 109.1 . . ? C129 C130 H86A 109.1 . . ? C129 C130 H86B 109.1 . . ? H86A C130 H86B 107.9 . . ? N3 C127 H88A 106.4 . . ? N3 C127 H88B 106.4 . . ? N3 C127 C128 123.9(13) . . ? H88A C127 H88B 106.4 . . ? C128 C127 H88A 106.4 . . ? C128 C127 H88B 106.4 . . ? O9 C128 C127 112.1(11) . . ? O9 C128 H87A 109.2 . . ? O9 C128 H87B 109.2 . . ? C127 C128 H87A 109.2 . . ? C127 C128 H87B 109.2 . . ? H87A C128 H87B 107.9 . . ? O7 C123 H90A 108.3 . . ? O7 C123 H90B 108.3 . . ? O7 C123 C124 115.8(13) . . ? H90A C123 H90B 107.4 . . ? C124 C123 H90A 108.3 . . ? C124 C123 H90B 108.3 . . ? O8 C124 C123 110.0(13) . . ? O8 C124 H89A 109.7 . . ? O8 C124 H89B 109.7 . . ? C123 C124 H89A 109.7 . . ? C123 C124 H89B 109.7 . . ? H89A C124 H89B 108.2 . . ? C87 C90 H97A 109.5 . . ? C87 C90 H97B 109.5 . . ? C87 C90 H97C 109.5 . . ? H97A C90 H97B 109.5 . . ? H97A C90 H97C 109.5 . . ? H97B C90 H97C 109.5 . . ? C74 C73 C70 110.5(18) . . ? C74 C73 C76 113.1(13) . . ? C76 C73 C70 90.2(16) . . ? C75 C73 C70 113.8(17) . . ? C75 C73 C74 114.3(13) . . ? C75 C73 C76 112.7(12) . . ? C93A C73 C70 111.2(12) . . ? C93A C73 C92A 105.0(11) . . ? C94A C73 C70 111.7(14) . . ? C94A C73 C93A 109.8(11) . . ? C94A C73 C92A 108.7(12) . . ? C92A C73 C70 110.2(13) . . ? C73 C74 H94A 109.5 . . ? C73 C74 H94B 109.5 . . ? C73 C74 H94C 109.5 . . ? H94A C74 H94B 109.5 . . ? H94A C74 H94C 109.5 . . ? H94B C74 H94C 109.5 . . ? C63 C66 H95A 109.5 . . ? C63 C66 H95B 109.5 . . ? C63 C66 H95C 109.5 . . ? H95A C66 H95B 109.5 . . ? H95A C66 H95C 109.5 . . ? H95B C66 H95C 109.5 . . ? C73 C76 H93A 109.5 . . ? C73 C76 H93B 109.5 . . ? C73 C76 H93C 109.5 . . ? H93A C76 H93B 109.5 . . ? H93A C76 H93C 109.5 . . ? H93B C76 H93C 109.5 . . ? C63 C65 H96A 109.5 . . ? C63 C65 H96B 109.5 . . ? C63 C65 H96C 109.5 . . ? H96A C65 H96B 109.5 . . ? H96A C65 H96C 109.5 . . ? H96B C65 H96C 109.5 . . ? C73 C75 H92A 109.5 . . ? C73 C75 H92B 109.5 . . ? C73 C75 H92C 109.5 . . ? H92A C75 H92B 109.5 . . ? H92A C75 H92C 109.5 . . ? H92B C75 H92C 109.5 . . ? C91 C94 H98A 109.5 . . ? C91 C94 H98B 109.5 . . ? C91 C94 H98C 109.5 . . ? H98A C94 H98B 109.5 . . ? H98A C94 H98C 109.5 . . ? H98B C94 H98C 109.5 . . ? H30D C30A H30E 109.5 . . ? H30D C30A H30F 109.5 . . ? H30E C30A H30F 109.5 . . ? C27A C30A H30D 109.5 . . ? C27A C30A H30E 109.5 . . ? C27A C30A H30F 109.5 . . ? C12 C27A C30A 112.4(13) . . ? C12 C27A C98A 106.6(13) . . ? C30A C27A C98A 103.6(15) . . ? C1A C27A C12 112.9(12) . . ? C1A C27A C30A 112.4(15) . . ? C1A C27A C98A 108.3(17) . . ? C27A C98A H98D 109.5 . . ? C27A C98A H98E 109.5 . . ? C27A C98A H98F 109.5 . . ? H98D C98A H98E 109.5 . . ? H98D C98A H98F 109.5 . . ? H98E C98A H98F 109.5 . . ? C27A C1A H1AA 109.5 . . ? C27A C1A H1AB 109.5 . . ? C27A C1A H1AC 109.5 . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C87 C26A H26D 109.5 . . ? C87 C26A H26E 109.5 . . ? C87 C26A H26F 109.5 . . ? H26D C26A H26E 109.5 . . ? H26D C26A H26F 109.5 . . ? H26E C26A H26F 109.5 . . ? C87 C25A H25D 109.5 . . ? C87 C25A H25E 109.5 . . ? C87 C25A H25F 109.5 . . ? H25D C25A H25E 109.5 . . ? H25D C25A H25F 109.5 . . ? H25E C25A H25F 109.5 . . ? C87 C97A H97D 109.5 . . ? C87 C97A H97E 109.5 . . ? C87 C97A H97F 109.5 . . ? H97D C97A H97E 109.5 . . ? H97D C97A H97F 109.5 . . ? H97E C97A H97F 109.5 . . ? C63 C78A H78D 109.5 . . ? C63 C78A H78E 109.5 . . ? C63 C78A H78F 109.5 . . ? H78D C78A H78E 109.5 . . ? H78D C78A H78F 109.5 . . ? H78E C78A H78F 109.5 . . ? C63 C96A H96D 109.5 . . ? C63 C96A H96E 109.5 . . ? C63 C96A H96F 109.5 . . ? H96D C96A H96E 109.5 . . ? H96D C96A H96F 109.5 . . ? H96E C96A H96F 109.5 . . ? C63 C95A H95D 109.5 . . ? C63 C95A H95E 109.5 . . ? C63 C95A H95F 109.5 . . ? H95D C95A H95E 109.5 . . ? H95D C95A H95F 109.5 . . ? H95E C95A H95F 109.5 . . ? C73 C93A H93D 109.5 . . ? C73 C93A H93E 109.5 . . ? C73 C93A H93F 109.5 . . ? H93D C93A H93E 109.5 . . ? H93D C93A H93F 109.5 . . ? H93E C93A H93F 109.5 . . ? C73 C94A H94D 109.5 . . ? C73 C94A H94E 109.5 . . ? C73 C94A H94F 109.5 . . ? H94D C94A H94E 109.5 . . ? H94D C94A H94F 109.5 . . ? H94E C94A H94F 109.5 . . ? C73 C92A H92D 109.5 . . ? C73 C92A H92E 109.5 . . ? C73 C92A H92F 109.5 . . ? H92D C92A H92E 109.5 . . ? H92D C92A H92F 109.5 . . ? H92E C92A H92F 109.5 . . ? C83 C76A H76D 109.5 . . ? C83 C76A H76E 109.5 . . ? C83 C76A H76F 109.5 . . ? H76D C76A H76E 109.5 . . ? H76D C76A H76F 109.5 . . ? H76E C76A H76F 109.5 . . ? C83 C74A H74D 109.5 . . ? C83 C74A H74E 109.5 . . ? C83 C74A H74F 109.5 . . ? H74D C74A H74E 109.5 . . ? H74D C74A H74F 109.5 . . ? H74E C74A H74F 109.5 . . ? C83 C75A H75D 109.5 . . ? C83 C75A H75E 109.5 . . ? C83 C75A H75F 109.5 . . ? H75D C75A H75E 109.5 . . ? H75D C75A H75F 109.5 . . ? H75E C75A H75F 109.5 . . ? C157 O03X Rb 109.9(10) . . ? C1B O03X Rb 110.1(11) . . ? C1B O03X C157 113.1(13) . . ? O03X Rb O23 59.7(4) . . ? O03X Rb O00L 120.6(4) . . ? O03X Rb O86A 98.1(4) . . ? O03X Rb N02O 119.6(4) . . ? O03X Rb N0 59.2(4) . . ? O2A Rb O03X 133.8(4) . . ? O2A Rb O02Y 123.1(4) . . ? O2A Rb O23 96.8(4) . . ? O2A Rb O00L 100.2(4) . . ? O2A Rb O86A 59.3(4) . . ? O2A Rb N02O 61.0(3) . . ? O2A Rb N0 119.8(4) . . ? O02Y Rb O03X 97.2(4) . . ? O02Y Rb O23 135.6(4) . . ? O02Y Rb O00L 60.0(3) . . ? O02Y Rb O86A 96.3(3) . . ? O02Y Rb N02O 120.3(4) . . ? O02Y Rb N0 60.2(4) . . ? O23 Rb O00L 97.5(4) . . ? O23 Rb O86A 122.5(4) . . ? O23 Rb N02O 60.5(4) . . ? O23 Rb N0 118.4(4) . . ? O00L Rb O86A 135.3(4) . . ? O00L Rb N02O 60.9(3) . . ? O00L Rb N0 119.3(4) . . ? O86A Rb N02O 120.0(4) . . ? O86A Rb N0 60.7(4) . . ? N02O Rb N0 178.8(5) . . ? C84A O2A Rb 115.4(10) . . ? C84A O2A C89A 114.1(13) . . ? C89A O2A Rb 120.8(10) . . ? C03P O02Y Rb 113.1(9) . . ? C03P O02Y C87A 117.3(13) . . ? C87A O02Y Rb 112.5(10) . . ? C04B O23 Rb 115.3(10) . . ? C04B O23 C83A 110.5(13) . . ? C83A O23 Rb 113.3(9) . . ? C04N O00L Rb 108.1(9) . . ? C04N O00L C86A 112.7(14) . . ? C86A O00L Rb 111.8(10) . . ? C85A O86A Rb 112.2(10) . . ? C85A O86A C90A 111.6(13) . . ? C90A O86A Rb 107.0(10) . . ? C0 N02O Rb 107.2(9) . . ? C1C N02O Rb 110.7(9) . . ? C1C N02O C0 112.2(13) . . ? C82A N02O Rb 111.3(10) . . ? C82A N02O C0 107.0(12) . . ? C82A N02O C1C 108.3(14) . . ? C1D N0 Rb 109.4(11) . . ? C1D N0 C1E 111.6(16) . . ? C1D N0 C88A 111.1(14) . . ? C1E N0 Rb 107.9(9) . . ? C1E N0 C88A 109.0(14) . . ? C88A N0 Rb 107.7(10) . . ? O2A C84A H84C 109.9 . . ? O2A C84A H84D 109.9 . . ? O2A C84A C0 108.8(14) . . ? H84C C84A H84D 108.3 . . ? C0 C84A H84C 109.9 . . ? C0 C84A H84D 109.9 . . ? O2A C89A H89C 110.4 . . ? O2A C89A H89D 110.4 . . ? O2A C89A C90A 106.7(15) . . ? H89C C89A H89D 108.6 . . ? C90A C89A H89C 110.4 . . ? C90A C89A H89D 110.4 . . ? O02Y C03P H6 107.1 . . ? O02Y C03P HG 107.1 . . ? O02Y C03P C86A 121.0(16) . . ? H6 C03P HG 106.8 . . ? C86A C03P H6 107.1 . . ? C86A C03P HG 107.1 . . ? O02Y C87A H87C 110.4 . . ? O02Y C87A H87D 110.4 . . ? O02Y C87A C88A 106.5(14) . . ? H87C C87A H87D 108.6 . . ? C88A C87A H87C 110.4 . . ? C88A C87A H87D 110.4 . . ? O23 C04B H04U 110.8 . . ? O23 C04B H04V 110.8 . . ? O23 C04B C157 104.7(13) . . ? H04U C04B H04V 108.9 . . ? C157 C04B H04U 110.8 . . ? C157 C04B H04V 110.8 . . ? O23 C83A H83C 109.8 . . ? O23 C83A H83D 109.8 . . ? O23 C83A C82A 109.2(13) . . ? H83C C83A H83D 108.3 . . ? C82A C83A H83C 109.8 . . ? C82A C83A H83D 109.8 . . ? O00L C04N H04W 108.8 . . ? O00L C04N H04X 108.8 . . ? O00L C04N C1C 113.8(15) . . ? H04W C04N H04X 107.7 . . ? C1C C04N H04W 108.8 . . ? C1C C04N H04X 108.8 . . ? O00L C86A C03P 111.5(16) . . ? O00L C86A H86C 109.3 . . ? O00L C86A H86D 109.3 . . ? C03P C86A H86C 109.3 . . ? C03P C86A H86D 109.3 . . ? H86C C86A H86D 108.0 . . ? O03X C157 C04B 113.4(15) . . ? O03X C157 H99A 108.9 . . ? O03X C157 H99B 108.9 . . ? C04B C157 H99A 108.9 . . ? C04B C157 H99B 108.9 . . ? H99A C157 H99B 107.7 . . ? O03X C1B H1BA 109.9 . . ? O03X C1B H1BB 109.9 . . ? O03X C1B C1D 109.0(16) . . ? H1BA C1B H1BB 108.3 . . ? C1D C1B H1BA 109.9 . . ? C1D C1B H1BB 109.9 . . ? O86A C85A H85C 109.8 . . ? O86A C85A H85D 109.8 . . ? O86A C85A C1E 109.2(16) . . ? H85C C85A H85D 108.3 . . ? C1E C85A H85C 109.8 . . ? C1E C85A H85D 109.8 . . ? O86A C90A C89A 113.5(16) . . ? O86A C90A H90C 108.9 . . ? O86A C90A H90D 108.9 . . ? C89A C90A H90C 108.9 . . ? C89A C90A H90D 108.9 . . ? H90C C90A H90D 107.7 . . ? N02O C0 C84A 116.8(13) . . ? N02O C0 H0A 108.1 . . ? N02O C0 H0B 108.1 . . ? C84A C0 H0A 108.1 . . ? C84A C0 H0B 108.1 . . ? H0A C0 H0B 107.3 . . ? N02O C1C C04N 111.6(13) . . ? N02O C1C H1CA 109.3 . . ? N02O C1C H1CB 109.3 . . ? C04N C1C H1CA 109.3 . . ? C04N C1C H1CB 109.3 . . ? H1CA C1C H1CB 108.0 . . ? N02O C82A C83A 114.5(13) . . ? N02O C82A H82C 108.6 . . ? N02O C82A H82D 108.6 . . ? C83A C82A H82C 108.6 . . ? C83A C82A H82D 108.6 . . ? H82C C82A H82D 107.6 . . ? N0 C1D C1B 114.6(15) . . ? N0 C1D H1DA 108.6 . . ? N0 C1D H1DB 108.6 . . ? C1B C1D H1DA 108.6 . . ? C1B C1D H1DB 108.6 . . ? H1DA C1D H1DB 107.6 . . ? N0 C1E C85A 118.0(15) . . ? N0 C1E H1EA 107.8 . . ? N0 C1E H1EB 107.8 . . ? C85A C1E H1EA 107.8 . . ? C85A C1E H1EB 107.8 . . ? H1EA C1E H1EB 107.1 . . ? N0 C88A C87A 115.0(14) . . ? N0 C88A H88C 108.5 . . ? N0 C88A H88D 108.5 . . ? C87A C88A H88C 108.5 . . ? C87A C88A H88D 108.5 . . ? H88C C88A H88D 107.5 . . ? H04Y C04F HH 107.7 . . ? N03N C04F H04Y 108.9 . . ? N03N C04F HH 108.9 . . ? N03N C04F C1J 113.5(14) . . ? C1J C04F H04Y 108.9 . . ? C1J C04F HH 108.9 . . ? O00T Rb5 O25 137.4(5) . . ? O00T Rb5 O0 119.4(4) . . ? O00T Rb5 O19 59.7(3) . . ? O00T Rb5 O01T 99.8(4) . . ? O00T Rb5 O00O 98.0(4) . . ? O00T Rb5 N02Q 118.9(4) . . ? O00T Rb5 N03N 62.1(4) . . ? O25 Rb5 O19 97.1(4) . . ? O25 Rb5 O00O 58.7(3) . . ? O25 Rb5 N02Q 60.0(3) . . ? O25 Rb5 N03N 117.9(4) . . ? O0 Rb5 O25 96.8(4) . . ? O0 Rb5 O19 96.2(4) . . ? O0 Rb5 O01T 61.8(5) . . ? O0 Rb5 O00O 139.7(5) . . ? O0 Rb5 N02Q 58.8(4) . . ? O0 Rb5 N03N 122.7(4) . . ? O19 Rb5 O00O 116.8(5) . . ? O19 Rb5 N02Q 60.0(4) . . ? O19 Rb5 N03N 120.5(4) . . ? O01T Rb5 O25 117.8(5) . . ? O01T Rb5 O19 139.5(5) . . ? O01T Rb5 O00O 99.5(4) . . ? O01T Rb5 N02Q 119.4(4) . . ? O01T Rb5 N03N 61.8(4) . . ? O00O Rb5 N02Q 117.3(4) . . ? O00O Rb5 N03N 60.5(4) . . ? N03N Rb5 N02Q 177.8(4) . . ? C158 O00T Rb5 113.8(10) . . ? C1F O00T Rb5 119.8(9) . . ? C1F O00T C158 123.4(13) . . ? C02S O25 Rb5 114.7(11) . . ? C03Y O25 Rb5 118.0(9) . . ? C03Y O25 C02S 110.6(12) . . ? C79A O0 Rb5 121.8(11) . . ? C79A O0 C80A 117.9(12) . . ? C80A O0 Rb5 115.2(12) . . ? C02X O19 Rb5 116.4(9) . . ? C02X O19 C1G 117.5(13) . . ? C1G O19 Rb5 107.5(9) . . ? C1H O01T Rb5 113.9(11) . . ? C1H O01T C1I 104.6(14) . . ? C1I O01T Rb5 108.2(12) . . ? C02K O00O Rb5 111.8(10) . . ? C1J O00O Rb5 111.2(9) . . ? C1J O00O C02K 115.0(13) . . ? C1K N02Q Rb5 107.7(8) . . ? C04K N02Q Rb5 106.2(9) . . ? C04K N02Q C1K 111.5(15) . . ? C04K N02Q C77A 110.5(12) . . ? C77A N02Q Rb5 108.7(11) . . ? C77A N02Q C1K 112.0(13) . . ? C04F N03N Rb5 110.6(10) . . ? C04F N03N C1L 108.3(14) . . ? C04F N03N C81A 117.6(14) . . ? C1L N03N Rb5 108.8(9) . . ? C1L N03N C81A 106.9(13) . . ? C81A N03N Rb5 104.3(10) . . ? O00T C158 H10A 105.7 . . ? O00T C158 H10B 105.7 . . ? O00T C158 C1L 126.3(16) . . ? H10A C158 H10B 106.2 . . ? C1L C158 H10A 105.7 . . ? C1L C158 H10B 105.7 . . ? O00T C1F H1FA 108.1 . . ? O00T C1F H1FB 108.1 . . ? O00T C1F C1G 116.9(15) . . ? H1FA C1F H1FB 107.3 . . ? C1G C1F H1FA 108.1 . . ? C1G C1F H1FB 108.1 . . ? O25 C02S H02U 110.0 . . ? O25 C02S H02V 110.0 . . ? O25 C02S C02K 108.7(14) . . ? H02U C02S H02V 108.3 . . ? C02K C02S H02U 110.0 . . ? C02K C02S H02V 110.0 . . ? O25 C03Y H8 110.6 . . ? O25 C03Y HI 110.6 . . ? O25 C03Y C04K 105.7(14) . . ? H8 C03Y HI 108.7 . . ? C04K C03Y H8 110.6 . . ? C04K C03Y HI 110.6 . . ? O0 C79A H79C 109.2 . . ? O0 C79A H79D 109.2 . . ? O0 C79A C77A 112.2(13) . . ? H79C C79A H79D 107.9 . . ? C77A C79A H79C 109.2 . . ? C77A C79A H79D 109.2 . . ? O0 C80A H80C 108.7 . . ? O0 C80A H80D 108.7 . . ? O0 C80A C1I 114.3(14) . . ? H80C C80A H80D 107.6 . . ? C1I C80A H80C 108.7 . . ? C1I C80A H80D 108.7 . . ? O19 C02X H02W 108.9 . . ? O19 C02X H02X 108.9 . . ? O19 C02X C1K 113.4(14) . . ? H02W C02X H02X 107.7 . . ? C1K C02X H02W 108.9 . . ? C1K C02X H02X 108.9 . . ? O19 C1G H1GA 107.5 . . ? O19 C1G H1GB 107.5 . . ? C1F C1G O19 119.1(15) . . ? C1F C1G H1GA 107.5 . . ? C1F C1G H1GB 107.5 . . ? H1GA C1G H1GB 107.0 . . ? O01T C1H H1HA 110.1 . . ? O01T C1H H1HB 110.1 . . ? O01T C1H C81A 108.0(16) . . ? H1HA C1H H1HB 108.4 . . ? C81A C1H H1HA 110.1 . . ? C81A C1H H1HB 110.1 . . ? O01T C1I C80A 110.9(16) . . ? O01T C1I H1IA 109.5 . . ? O01T C1I H1IB 109.5 . . ? C80A C1I H1IA 109.5 . . ? C80A C1I H1IB 109.5 . . ? H1IA C1I H1IB 108.0 . . ? O00O C02K C02S 109.7(15) . . ? O00O C02K H02Y 109.7 . . ? O00O C02K HJ 109.7 . . ? C02S C02K H02Y 109.7 . . ? C02S C02K HJ 109.7 . . ? H02Y C02K HJ 108.2 . . ? C04F C1J H1JA 108.8 . . ? C04F C1J H1JB 108.8 . . ? O00O C1J C04F 113.8(14) . . ? O00O C1J H1JA 108.8 . . ? O00O C1J H1JB 108.8 . . ? H1JA C1J H1JB 107.7 . . ? N02Q C1K H1KA 109.3 . . ? N02Q C1K H1KB 109.3 . . ? C02X C1K N02Q 111.6(14) . . ? C02X C1K H1KA 109.3 . . ? C02X C1K H1KB 109.3 . . ? H1KA C1K H1KB 108.0 . . ? N02Q C04K C03Y 114.9(13) . . ? N02Q C04K H04Z 108.5 . . ? N02Q C04K HK 108.5 . . ? C03Y C04K H04Z 108.5 . . ? C03Y C04K HK 108.5 . . ? H04Z C04K HK 107.5 . . ? N02Q C77A H77C 108.7 . . ? N02Q C77A H77D 108.7 . . ? C79A C77A N02Q 114.4(14) . . ? C79A C77A H77C 108.7 . . ? C79A C77A H77D 108.7 . . ? H77C C77A H77D 107.6 . . ? N03N C1L H1LA 109.2 . . ? N03N C1L H1LB 109.2 . . ? C158 C1L N03N 112.2(14) . . ? C158 C1L H1LA 109.2 . . ? C158 C1L H1LB 109.2 . . ? H1LA C1L H1LB 107.9 . . ? N03N C81A H81C 107.5 . . ? N03N C81A H81D 107.5 . . ? C1H C81A N03N 119.4(16) . . ? C1H C81A H81C 107.5 . . ? C1H C81A H81D 107.5 . . ? H81C C81A H81D 107.0 . . ? H10C C159 H10D 108.4 . . ? O00G C159 H10C 110.1 . . ? O00G C159 H10D 110.1 . . ? C1T C159 H10C 110.1 . . ? C1T C159 H10D 110.1 . . ? C1T C159 O00G 108.0(18) . . ? O20 Rb4 O00C 123.6(7) . . ? O20 Rb4 O21 97.8(6) . . ? O20 Rb4 O22 60.3(4) . . ? O20 Rb4 O24 100.7(6) . . ? O20 Rb4 O00G 136.2(7) . . ? O20 Rb4 N00Q 61.0(4) . . ? O20 Rb4 N01Y 120.5(5) . . ? O00C Rb4 O21 134.5(7) . . ? O00C Rb4 O22 98.6(6) . . ? O00C Rb4 O24 59.9(4) . . ? O00C Rb4 O00G 94.6(6) . . ? O00C Rb4 N00Q 120.6(5) . . ? O00C Rb4 N01Y 58.0(5) . . ? O21 Rb4 O22 119.6(7) . . ? O21 Rb4 O24 97.5(6) . . ? O21 Rb4 O00G 59.7(4) . . ? O21 Rb4 N00Q 61.1(4) . . ? O21 Rb4 N01Y 118.9(5) . . ? O22 Rb4 O24 139.1(6) . . ? O22 Rb4 O00G 96.6(5) . . ? O22 Rb4 N00Q 120.6(5) . . ? O22 Rb4 N01Y 61.0(5) . . ? O24 Rb4 N00Q 61.4(4) . . ? O24 Rb4 N01Y 117.1(5) . . ? O00G Rb4 O24 118.0(7) . . ? O00G Rb4 N00Q 119.9(5) . . ? O00G Rb4 N01Y 59.8(4) . . ? N00Q Rb4 N01Y 178.3(5) . . ? C02I O20 Rb4 120.5(12) . . ? C1M O20 Rb4 116.8(12) . . ? C1M O20 C02I 113.9(15) . . ? C03B O00C Rb4 120.3(13) . . ? C03B O00C C1N 112.1(16) . . ? C1N O00C Rb4 115.2(11) . . ? C01L O21 Rb4 113.8(12) . . ? C01{ O21 Rb4 114.5(12) . . ? C01{ O21 C01L 116.2(16) . . ? C1O O22 Rb4 111.7(12) . . ? C03V O22 Rb4 113.8(13) . . ? C03V O22 C1O 110.9(16) . . ? C1P O24 Rb4 112.4(12) . . ? C1P O24 C1Q 113.1(17) . . ? C1Q O24 Rb4 109.1(12) . . ? C159 O00G Rb4 116.0(12) . . ? C1R O00G C159 111.5(16) . . ? C1R O00G Rb4 111.6(14) . . ? C02G N00Q Rb4 107.6(11) . . ? C02G N00Q C02N 109.9(15) . . ? C02G N00Q C02P 111.1(15) . . ? C02N N00Q Rb4 108.5(11) . . ? C02N N00Q C02P 110.9(16) . . ? C02P N00Q Rb4 108.8(11) . . ? C03L N01Y Rb4 110.2(13) . . ? C03L N01Y C1T 111.2(18) . . ? C1S N01Y Rb4 109.0(13) . . ? C1S N01Y C03L 108.3(17) . . ? C1S N01Y C1T 107.1(17) . . ? C1T N01Y Rb4 110.9(11) . . ? O20 C02I H02Z 109.6 . . ? O20 C02I HL 109.6 . . ? O20 C02I C02N 110.2(16) . . ? H02Z C02I HL 108.1 . . ? C02N C02I H02Z 109.6 . . ? C02N C02I HL 109.6 . . ? O20 C1M H1MA 109.4 . . ? O20 C1M H1MB 109.4 . . ? O20 C1M C1O 111.4(17) . . ? H1MA C1M H1MB 108.0 . . ? C1O C1M H1MA 109.4 . . ? C1O C1M H1MB 109.4 . . ? O00C C03B H9 110.5 . . ? O00C C03B HM 110.5 . . ? O00C C03B C03L 106.3(17) . . ? H9 C03B HM 108.7 . . ? C03L C03B H9 110.5 . . ? C03L C03B HM 110.5 . . ? O00C C1N H1NA 109.9 . . ? O00C C1N H1NB 109.9 . . ? O00C C1N C1Q 108.8(17) . . ? H1NA C1N H1NB 108.3 . . ? C1Q C1N H1NA 109.9 . . ? C1Q C1N H1NB 109.9 . . ? O21 C01L H01G 109.2 . . ? O21 C01L H01H 109.2 . . ? H01G C01L H01H 107.9 . . ? C1R C01L O21 112.0(18) . . ? C1R C01L H01G 109.2 . . ? C1R C01L H01H 109.2 . . ? O21 C01{ H01I 109.9 . . ? O21 C01{ H01J 109.9 . . ? O21 C01{ C02G 109.0(17) . . ? H01I C01{ H01J 108.3 . . ? C02G C01{ H01I 109.9 . . ? C02G C01{ H01J 109.9 . . ? O22 C1O C1M 108.9(17) . . ? O22 C1O H1OA 109.9 . . ? O22 C1O H1OB 109.9 . . ? C1M C1O H1OA 109.9 . . ? C1M C1O H1OB 109.9 . . ? H1OA C1O H1OB 108.3 . . ? O22 C03V H11 109.3 . . ? O22 C03V HN 109.3 . . ? O22 C03V C1S 111.8(18) . . ? H11 C03V HN 107.9 . . ? C1S C03V H11 109.3 . . ? C1S C03V HN 109.3 . . ? O24 C1P H1PA 109.5 . . ? O24 C1P H1PB 109.5 . . ? O24 C1P C02P 110.7(17) . . ? H1PA C1P H1PB 108.1 . . ? C02P C1P H1PA 109.5 . . ? C02P C1P H1PB 109.5 . . ? O24 C1Q C1N 110.7(18) . . ? O24 C1Q H1QA 109.5 . . ? O24 C1Q H1QB 109.5 . . ? C1N C1Q H1QA 109.5 . . ? C1N C1Q H1QB 109.5 . . ? H1QA C1Q H1QB 108.1 . . ? O00G C1R C01L 110(2) . . ? O00G C1R H1RA 109.6 . . ? O00G C1R H1RB 109.6 . . ? C01L C1R H1RA 109.6 . . ? C01L C1R H1RB 109.6 . . ? H1RA C1R H1RB 108.1 . . ? N00Q C02G C01{ 114.2(16) . . ? N00Q C02G H02 108.7 . . ? N00Q C02G HO 108.7 . . ? C01{ C02G H02 108.7 . . ? C01{ C02G HO 108.7 . . ? H02 C02G HO 107.6 . . ? N00Q C02N C02I 117.6(17) . . ? N00Q C02N H12 107.9 . . ? N00Q C02N HP 107.9 . . ? C02I C02N H12 107.9 . . ? C02I C02N HP 107.9 . . ? H12 C02N HP 107.2 . . ? N00Q C02P C1P 113.8(16) . . ? N00Q C02P H14 108.8 . . ? N00Q C02P HQ 108.8 . . ? C1P C02P H14 108.8 . . ? C1P C02P HQ 108.8 . . ? H14 C02P HQ 107.7 . . ? N01Y C03L C03B 111.7(18) . . ? N01Y C03L H15 109.3 . . ? N01Y C03L HR 109.3 . . ? C03B C03L H15 109.3 . . ? C03B C03L HR 109.3 . . ? H15 C03L HR 107.9 . . ? N01Y C1S C03V 113.8(17) . . ? N01Y C1S H1SA 108.8 . . ? N01Y C1S H1SB 108.8 . . ? C03V C1S H1SA 108.8 . . ? C03V C1S H1SB 108.8 . . ? H1SA C1S H1SB 107.7 . . ? C159 C1T N01Y 113.3(19) . . ? C159 C1T H1TA 108.9 . . ? C159 C1T H1TB 108.9 . . ? N01Y C1T H1TA 108.9 . . ? N01Y C1T H1TB 108.9 . . ? H1TA C1T H1TB 107.7 . . ? C95 C42A H42D 109.5 . . ? C95 C42A H42E 109.5 . . ? C95 C42A H42F 109.5 . . ? H42D C42A H42E 109.5 . . ? H42D C42A H42F 109.5 . . ? H42E C42A H42F 109.5 . . ? C95 C43A H43D 109.5 . . ? C95 C43A H43E 109.5 . . ? C95 C43A H43F 109.5 . . ? H43D C43A H43E 109.5 . . ? H43D C43A H43F 109.5 . . ? H43E C43A H43F 109.5 . . ? C95 C41A H41D 109.5 . . ? C95 C41A H41E 109.5 . . ? C95 C41A H41F 109.5 . . ? H41D C41A H41E 109.5 . . ? H41D C41A H41F 109.5 . . ? H41E C41A H41F 109.5 . . ? C53 C72A H72D 109.5 . . ? C53 C72A H72E 109.5 . . ? C53 C72A H72F 109.5 . . ? H72D C72A H72E 109.5 . . ? H72D C72A H72F 109.5 . . ? H72E C72A H72F 109.5 . . ? C53 C71A H71D 109.5 . . ? C53 C71A H71E 109.5 . . ? C53 C71A H71F 109.5 . . ? H71D C71A H71E 109.5 . . ? H71D C71A H71F 109.5 . . ? H71E C71A H71F 109.5 . . ? C53 C73A H73D 109.5 . . ? C53 C73A H73E 109.5 . . ? C53 C73A H73F 109.5 . . ? H73D C73A H73E 109.5 . . ? H73D C73A H73F 109.5 . . ? H73E C73A H73F 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rb1 O2 2.871(7) . ? Rb1 O4 2.816(7) . ? Rb1 O6 2.895(7) . ? Rb1 O5 2.858(8) . ? Rb1 O1 2.913(8) . ? Rb1 N2 3.015(8) . ? Rb1 O3 2.909(8) . ? Rb1 N1 3.033(10) . ? Rb2 O12 2.937(11) . ? Rb2 O10 2.926(10) . ? Rb2 N4 3.032(11) . ? Rb2 O9 2.834(10) . ? Rb2 O11 2.926(11) . ? Rb2 N3 3.056(11) . ? Rb2 O7 2.939(10) . ? Rb2 O8 2.821(11) . ? Rb3 O16 2.963(11) . ? Rb3 O14 2.898(11) . ? Rb3 O13 2.947(11) . ? Rb3 O15 2.810(11) . ? Rb3 O17 2.828(11) . ? Rb3 O18 2.820(11) . ? Rb3 N6 3.086(14) . ? Rb3 N5 3.003(14) . ? O2 C106 1.455(11) . ? O2 C107 1.420(11) . ? O4 C113 1.435(11) . ? O4 C112 1.408(11) . ? O6 C119 1.402(12) . ? O6 C118 1.423(11) . ? C4 C3 1.456(9) . ? C4 C9 1.440(9) . ? C4 C5 1.410(10) . ? C3 C44 1.457(9) . ? C3 C2 1.415(9) . ? O16 C149 1.410(15) . ? O16 C148 1.440(17) . ? O12 C136 1.387(16) . ? O12 C137 1.424(17) . ? O5 C116 1.425(13) . ? O5 C117 1.439(13) . ? C16 H00C 0.9500 . ? C16 C15 1.408(9) . ? C16 C17 1.417(9) . ? C24 C99 1.529(9) . ? C24 C25 1.372(9) . ? C24 C23 1.407(9) . ? C15 C20 1.456(9) . ? C15 C14 1.425(9) . ? O1 C105 1.413(12) . ? O1 C104 1.492(12) . ? C20 C21 1.453(9) . ? C20 C19 1.400(8) . ? C29 C44 1.489(8) . ? C29 C28 1.417(9) . ? C29 C30 1.421(9) . ? C44 C43 1.432(9) . ? O14 C142 1.447(14) . ? O14 C143 1.425(16) . ? O10 C131 1.417(13) . ? O10 C130 1.404(13) . ? C9 C8 1.410(9) . ? C9 C10 1.398(10) . ? C99 C100 1.561(11) . ? C99 C101 1.547(11) . ? C99 C102 1.521(10) . ? O13 C141 1.436(15) . ? O13 C140 1.428(16) . ? C28 C27 1.462(8) . ? C28 C21 1.414(9) . ? N2 C108 1.454(11) . ? N2 C114 1.475(12) . ? N2 C120 1.506(11) . ? C2 C21 1.435(8) . ? C2 C1 1.428(9) . ? C30 C45 1.442(8) . ? C30 C31 1.461(9) . ? O15 C146 1.334(16) . ? O15 C147 1.346(16) . ? C27 C26 1.395(9) . ? C27 C22 1.421(9) . ? C25 H00U 0.9500 . ? C25 C26 1.383(8) . ? C45 C43 1.394(8) . ? C45 C46 1.369(9) . ? C43 C42 1.472(8) . ? C26 H00Y 0.9500 . ? C47 C35 1.513(9) . ? C47 C48 1.385(10) . ? C47 C52 1.386(11) . ? C19 C22 1.447(9) . ? C19 C18 1.450(9) . ? C17 C18 1.425(10) . ? C17 C95 1.533(10) . ? C40 C46 1.419(8) . ? C40 C39 1.443(9) . ? C40 C41 1.449(9) . ? O3 C111 1.432(14) . ? O3 C110 1.409(14) . ? C67 C68 1.376(11) . ? C67 C37 1.497(9) . ? C67 C72 1.372(11) . ? C8 H015 0.9500 . ? C8 C7 1.388(10) . ? C32 H016 0.9500 . ? C32 C31 1.342(9) . ? C32 C33 1.445(9) . ? C22 C23 1.418(8) . ? C10 C1 1.455(9) . ? C10 C11 1.514(11) . ? C1 C14 1.409(9) . ? C18 H01A 0.9500 . ? C23 H01B 0.9500 . ? C77 C38 1.479(9) . ? C77 C82 1.369(11) . ? C77 C78 1.427(11) . ? C38 C39 1.396(9) . ? C38 C37 1.397(9) . ? C35 C34 1.409(9) . ? C35 C36 1.403(9) . ? C46 C33 1.447(9) . ? C31 H19 0.9500 . ? C48 H48 0.9500 . ? C48 C49 1.400(10) . ? C39 C34 1.481(8) . ? C34 C33 1.416(9) . ? C106 H01C 0.9900 . ? C106 H01D 0.9900 . ? C106 C105 1.429(13) . ? C42 H13 0.9500 . ? C42 C41 1.395(9) . ? C68 H58 0.9500 . ? C68 C69 1.371(10) . ? C14 C13 1.464(10) . ? C37 C36 1.458(9) . ? O17 C152 1.38(3) . ? O17 C153 1.44(2) . ? C41 H21 0.9500 . ? C36 C57 1.463(10) . ? C13 H24 0.9500 . ? C13 C12 1.407(10) . ? C49 H54 0.9500 . ? C49 C50 1.375(13) . ? N1 C115 1.458(16) . ? N1 C109 1.440(15) . ? N1 C103 1.532(15) . ? C7 C6 1.408(10) . ? C7 C87 1.527(10) . ? C107 H01E 0.9900 . ? C107 H01F 0.9900 . ? C107 C108 1.526(13) . ? C100 H44A 0.9800 . ? C100 H44B 0.9800 . ? C100 H44C 0.9800 . ? C72 H59 0.9500 . ? C72 C71 1.371(10) . ? C52 H49 0.9500 . ? C52 C51 1.367(10) . ? C50 C51 1.414(13) . ? C50 C53 1.510(11) . ? C82 H50 0.9500 . ? C82 C81 1.399(10) . ? O18 C155 1.42(2) . ? O18 C154 1.45(2) . ? C12 C11 1.371(11) . ? C12 C91 1.546(16) . ? C12 C27A 1.546(15) . ? C101 H45A 0.9800 . ? C101 H45B 0.9800 . ? C101 H45C 0.9800 . ? C119 H02A 0.9900 . ? C119 H02B 0.9900 . ? C119 C120 1.518(13) . ? C95 C97 1.548(16) . ? C95 C98 1.523(15) . ? C95 C96 1.530(15) . ? C95 C42A 1.546(16) . ? C95 C43A 1.553(15) . ? C95 C41A 1.504(16) . ? C69 H64 0.9500 . ? C69 C70 1.394(13) . ? C5 H3 0.9500 . ? C5 C6 1.390(9) . ? C102 H46A 0.9800 . ? C102 H46B 0.9800 . ? C102 H46C 0.9800 . ? C105 H02C 0.9900 . ? C105 H02D 0.9900 . ? C108 H02E 0.9900 . ? C108 H02F 0.9900 . ? C6 H7 0.9500 . ? C113 H02G 0.9900 . ? C113 H02H 0.9900 . ? C113 C114 1.509(12) . ? C57 C58 1.372(13) . ? C57 C62 1.393(13) . ? C141 H02O 0.9900 . ? C141 H02P 0.9900 . ? C141 C142 1.459(17) . ? C11 H10 0.9500 . ? C114 H02I 0.9900 . ? C114 H02J 0.9900 . ? N4 C126 1.436(11) . ? N4 C132 1.429(12) . ? N4 C138 1.441(14) . ? C120 H02K 0.9900 . ? C120 H02L 0.9900 . ? N6 C150 1.547(18) . ? N6 C144 1.422(18) . ? N6 C156 1.470(17) . ? C118 H02M 0.9900 . ? C118 H02N 0.9900 . ? C118 C117 1.475(15) . ? C142 H02Q 0.9900 . ? C142 H02R 0.9900 . ? C51 H55 0.9500 . ? C58 H52 0.9500 . ? C58 C59 1.405(12) . ? C81 H56 0.9500 . ? C81 C80 1.435(13) . ? C87 C88 1.527(11) . ? C87 C89 1.547(13) . ? C87 C90 1.564(12) . ? C87 C26A 1.56(2) . ? C87 C25A 1.50(2) . ? C87 C97A 1.56(2) . ? C149 H02S 0.9900 . ? C149 H02T 0.9900 . ? C149 C150 1.475(19) . ? O9 C129 1.383(11) . ? O9 C128 1.415(12) . ? C78 H51 0.9500 . ? C78 C79 1.381(11) . ? C60 C59 1.345(16) . ? C60 C61 1.360(16) . ? C60 C63 1.588(15) . ? C112 H03A 0.9900 . ? C112 H03B 0.9900 . ? C112 C111 1.494(15) . ? C97 H41A 0.9800 . ? C97 H41B 0.9800 . ? C97 H41C 0.9800 . ? C148 H03W 0.9900 . ? C148 H03X 0.9900 . ? C148 C147 1.365(18) . ? C98 H42A 0.9800 . ? C98 H42B 0.9800 . ? C98 H42C 0.9800 . ? C121 H03O 0.9900 . ? C121 H03P 0.9900 . ? C121 N3 1.416(14) . ? C121 C122 1.523(16) . ? C62 H53 0.9500 . ? C62 C61 1.416(12) . ? C71 H65 0.9500 . ? C71 C70 1.389(14) . ? C91 C93 1.535(12) . ? C91 C92 1.541(12) . ? C91 C94 1.550(13) . ? C70 C73 1.588(15) . ? C53 C55 1.539(14) . ? C53 C56 1.530(13) . ? C53 C54 1.574(14) . ? C53 C72A 1.539(14) . ? C53 C71A 1.535(14) . ? C53 C73A 1.568(15) . ? C116 H03C 0.9900 . ? C116 H03D 0.9900 . ? C116 C115 1.504(17) . ? C59 H60 0.9500 . ? C61 H61 0.9500 . ? C104 H03E 0.9900 . ? C104 H03F 0.9900 . ? C104 C103 1.488(17) . ? C140 H03Y 0.9900 . ? C140 H 0.9900 . ? C140 C139 1.508(19) . ? C133 H03Q 0.9900 . ? C133 H03R 0.9900 . ? C133 N3 1.406(15) . ? C133 C134 1.504(16) . ? C117 H03G 0.9900 . ? C117 H03H 0.9900 . ? C111 H03I 0.9900 . ? C111 H03J 0.9900 . ? C135 H03S 0.9900 . ? C135 H03T 0.9900 . ? C135 O11 1.42(2) . ? C135 C136 1.514(16) . ? C146 H03Z 0.9900 . ? C146 HA 0.9900 . ? C146 C145 1.378(18) . ? C115 H03K 0.9900 . ? C115 H03L 0.9900 . ? C80 C79 1.392(13) . ? C80 C83 1.552(13) . ? N5 C145 1.502(18) . ? N5 C139 1.443(19) . ? N5 C151 1.528(19) . ? C96 H43A 0.9800 . ? C96 H43B 0.9800 . ? C96 H43C 0.9800 . ? C129 H03U 0.9900 . ? C129 H03V 0.9900 . ? C129 C130 1.482(15) . ? C55 H71A 0.9800 . ? C55 H71B 0.9800 . ? C55 H71C 0.9800 . ? C152 H03 0.9900 . ? C152 HB 0.9900 . ? C152 C151 1.45(3) . ? C153 H1 0.9900 . ? C153 HC 0.9900 . ? C153 C154 1.49(3) . ? C147 H2 0.9900 . ? C147 HD 0.9900 . ? C150 H4 0.9900 . ? C150 HE 0.9900 . ? C110 H03M 0.9900 . ? C110 H03N 0.9900 . ? C110 C109 1.517(17) . ? C88 H25A 0.9800 . ? C88 H25B 0.9800 . ? C88 H25C 0.9800 . ? O11 C134 1.367(18) . ? C143 H5 0.9900 . ? C143 HF 0.9900 . ? C143 C144 1.544(18) . ? C79 H57 0.9500 . ? C89 H26A 0.9800 . ? C89 H26B 0.9800 . ? C89 H26C 0.9800 . ? C126 H04E 0.9900 . ? C126 H04F 0.9900 . ? C126 C125 1.527(10) . ? C83 C86 1.546(12) . ? C83 C84 1.547(12) . ? C83 C85 1.560(12) . ? C83 C76A 1.555(15) . ? C83 C74A 1.568(15) . ? C83 C75A 1.533(15) . ? C109 H04A 0.9900 . ? C109 H04B 0.9900 . ? C56 H72A 0.9800 . ? C56 H72B 0.9800 . ? C56 H72C 0.9800 . ? N3 C127 1.427(13) . ? C64 H78A 0.9800 . ? C64 H78B 0.9800 . ? C64 H78C 0.9800 . ? C64 C63 1.507(10) . ? C93 H1A 0.9800 . ? C93 H1B 0.9800 . ? C93 H1C 0.9800 . ? C132 H04G 0.9900 . ? C132 H04H 0.9900 . ? C132 C131 1.513(15) . ? C86 H74A 0.9800 . ? C86 H74B 0.9800 . ? C86 H74C 0.9800 . ? C103 H04C 0.9900 . ? C103 H04D 0.9900 . ? C136 H04I 0.9900 . ? C136 H04J 0.9900 . ? C84 H75A 0.9800 . ? C84 H75B 0.9800 . ? C84 H75C 0.9800 . ? C134 H04K 0.9900 . ? C134 H04L 0.9900 . ? C145 H04O 0.9900 . ? C145 H04P 0.9900 . ? C139 H04Q 0.9900 . ? C139 H04R 0.9900 . ? C54 H73A 0.9800 . ? C54 H73B 0.9800 . ? C54 H73C 0.9800 . ? C85 H76A 0.9800 . ? C85 H76B 0.9800 . ? C85 H76C 0.9800 . ? C63 C66 1.519(10) . ? C63 C65 1.556(10) . ? C63 C78A 1.522(14) . ? C63 C96A 1.502(14) . ? C63 C95A 1.572(14) . ? C144 H04S 0.9900 . ? C144 H04T 0.9900 . ? C131 H04M 0.9900 . ? C131 H04N 0.9900 . ? C92 H30A 0.9800 . ? C92 H30B 0.9800 . ? C92 H30C 0.9800 . ? C155 H79A 0.9900 . ? C155 H79B 0.9900 . ? C155 C156 1.45(2) . ? C137 H83A 0.9900 . ? C137 H83B 0.9900 . ? C137 C138 1.547(15) . ? C156 H77A 0.9900 . ? C156 H77B 0.9900 . ? C154 H80A 0.9900 . ? C154 H80B 0.9900 . ? C138 H82A 0.9900 . ? C138 H82B 0.9900 . ? C125 H84A 0.9900 . ? C125 H84B 0.9900 . ? C125 O8 1.405(11) . ? C151 H81A 0.9900 . ? C151 H81B 0.9900 . ? O7 C122 1.398(12) . ? O7 C123 1.412(13) . ? C122 H85A 0.9900 . ? C122 H85B 0.9900 . ? O8 C124 1.404(12) . ? C130 H86A 0.9900 . ? C130 H86B 0.9900 . ? C127 H88A 0.9900 . ? C127 H88B 0.9900 . ? C127 C128 1.469(13) . ? C128 H87A 0.9900 . ? C128 H87B 0.9900 . ? C123 H90A 0.9900 . ? C123 H90B 0.9900 . ? C123 C124 1.512(15) . ? C124 H89A 0.9900 . ? C124 H89B 0.9900 . ? C90 H97A 0.9800 . ? C90 H97B 0.9800 . ? C90 H97C 0.9800 . ? C73 C74 1.537(12) . ? C73 C76 1.560(12) . ? C73 C75 1.533(12) . ? C73 C93A 1.548(13) . ? C73 C94A 1.518(13) . ? C73 C92A 1.561(14) . ? C74 H94A 0.9800 . ? C74 H94B 0.9800 . ? C74 H94C 0.9800 . ? C66 H95A 0.9800 . ? C66 H95B 0.9800 . ? C66 H95C 0.9800 . ? C76 H93A 0.9800 . ? C76 H93B 0.9800 . ? C76 H93C 0.9800 . ? C65 H96A 0.9800 . ? C65 H96B 0.9800 . ? C65 H96C 0.9800 . ? C75 H92A 0.9800 . ? C75 H92B 0.9800 . ? C75 H92C 0.9800 . ? C94 H98A 0.9800 . ? C94 H98B 0.9800 . ? C94 H98C 0.9800 . ? C30A H30D 0.9800 . ? C30A H30E 0.9800 . ? C30A H30F 0.9800 . ? C30A C27A 1.546(17) . ? C27A C98A 1.56(2) . ? C27A C1A 1.526(16) . ? C98A H98D 0.9800 . ? C98A H98E 0.9800 . ? C98A H98F 0.9800 . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C26A H26D 0.9800 . ? C26A H26E 0.9800 . ? C26A H26F 0.9800 . ? C25A H25D 0.9800 . ? C25A H25E 0.9800 . ? C25A H25F 0.9800 . ? C97A H97D 0.9800 . ? C97A H97E 0.9800 . ? C97A H97F 0.9800 . ? C78A H78D 0.9800 . ? C78A H78E 0.9800 . ? C78A H78F 0.9800 . ? C96A H96D 0.9800 . ? C96A H96E 0.9800 . ? C96A H96F 0.9800 . ? C95A H95D 0.9800 . ? C95A H95E 0.9800 . ? C95A H95F 0.9800 . ? C93A H93D 0.9800 . ? C93A H93E 0.9800 . ? C93A H93F 0.9800 . ? C94A H94D 0.9800 . ? C94A H94E 0.9800 . ? C94A H94F 0.9800 . ? C92A H92D 0.9800 . ? C92A H92E 0.9800 . ? C92A H92F 0.9800 . ? C76A H76D 0.9800 . ? C76A H76E 0.9800 . ? C76A H76F 0.9800 . ? C74A H74D 0.9800 . ? C74A H74E 0.9800 . ? C74A H74F 0.9800 . ? C75A H75D 0.9800 . ? C75A H75E 0.9800 . ? C75A H75F 0.9800 . ? O03X Rb 2.916(13) . ? O03X C157 1.41(2) . ? O03X C1B 1.403(18) . ? Rb O2A 2.829(11) . ? Rb O02Y 2.886(10) . ? Rb O23 2.929(10) . ? Rb O00L 2.936(11) . ? Rb O86A 2.937(10) . ? Rb N02O 3.019(11) . ? Rb N0 3.063(13) . ? O2A C84A 1.379(16) . ? O2A C89A 1.413(16) . ? O02Y C03P 1.357(16) . ? O02Y C87A 1.450(17) . ? O23 C04B 1.405(16) . ? O23 C83A 1.420(17) . ? O00L C04N 1.391(17) . ? O00L C86A 1.405(16) . ? O86A C85A 1.396(17) . ? O86A C90A 1.411(17) . ? N02O C0 1.453(15) . ? N02O C1C 1.444(15) . ? N02O C82A 1.432(17) . ? N0 C1D 1.373(19) . ? N0 C1E 1.423(17) . ? N0 C88A 1.464(18) . ? C84A H84C 0.9900 . ? C84A H84D 0.9900 . ? C84A C0 1.517(17) . ? C89A H89C 0.9900 . ? C89A H89D 0.9900 . ? C89A C90A 1.508(19) . ? C03P H6 0.9900 . ? C03P HG 0.9900 . ? C03P C86A 1.44(2) . ? C87A H87C 0.9900 . ? C87A H87D 0.9900 . ? C87A C88A 1.496(17) . ? C04B H04U 0.9900 . ? C04B H04V 0.9900 . ? C04B C157 1.546(19) . ? C83A H83C 0.9900 . ? C83A H83D 0.9900 . ? C83A C82A 1.571(18) . ? C04N H04W 0.9900 . ? C04N H04X 0.9900 . ? C04N C1C 1.520(18) . ? C86A H86C 0.9900 . ? C86A H86D 0.9900 . ? C157 H99A 0.9900 . ? C157 H99B 0.9900 . ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1B C1D 1.51(2) . ? C85A H85C 0.9900 . ? C85A H85D 0.9900 . ? C85A C1E 1.55(2) . ? C90A H90C 0.9900 . ? C90A H90D 0.9900 . ? C0 H0A 0.9900 . ? C0 H0B 0.9900 . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C82A H82C 0.9900 . ? C82A H82D 0.9900 . ? C1D H1DA 0.9900 . ? C1D H1DB 0.9900 . ? C1E H1EA 0.9900 . ? C1E H1EB 0.9900 . ? C88A H88C 0.9900 . ? C88A H88D 0.9900 . ? C04F H04Y 0.9900 . ? C04F HH 0.9900 . ? C04F N03N 1.442(18) . ? C04F C1J 1.496(18) . ? Rb5 O00T 2.799(11) . ? Rb5 O25 2.899(10) . ? Rb5 O0 2.810(10) . ? Rb5 O19 2.936(10) . ? Rb5 O01T 2.877(11) . ? Rb5 O00O 2.966(10) . ? Rb5 N02Q 3.053(13) . ? Rb5 N03N 3.014(13) . ? O00T C158 1.361(16) . ? O00T C1F 1.358(15) . ? O25 C02S 1.451(14) . ? O25 C03Y 1.424(15) . ? O0 C79A 1.41(2) . ? O0 C80A 1.43(2) . ? O19 C02X 1.392(14) . ? O19 C1G 1.419(15) . ? O01T C1H 1.38(2) . ? O01T C1I 1.44(2) . ? O00O C02K 1.435(15) . ? O00O C1J 1.414(14) . ? N02Q C1K 1.522(18) . ? N02Q C04K 1.424(17) . ? N02Q C77A 1.474(17) . ? N03N C1L 1.515(18) . ? N03N C81A 1.517(18) . ? C158 H10A 0.9900 . ? C158 H10B 0.9900 . ? C158 C1L 1.400(17) . ? C1F H1FA 0.9900 . ? C1F H1FB 0.9900 . ? C1F C1G 1.383(17) . ? C02S H02U 0.9900 . ? C02S H02V 0.9900 . ? C02S C02K 1.463(15) . ? C03Y H8 0.9900 . ? C03Y HI 0.9900 . ? C03Y C04K 1.568(18) . ? C79A H79C 0.9900 . ? C79A H79D 0.9900 . ? C79A C77A 1.44(2) . ? C80A H80C 0.9900 . ? C80A H80D 0.9900 . ? C80A C1I 1.48(3) . ? C02X H02W 0.9900 . ? C02X H02X 0.9900 . ? C02X C1K 1.490(18) . ? C1G H1GA 0.9900 . ? C1G H1GB 0.9900 . ? C1H H1HA 0.9900 . ? C1H H1HB 0.9900 . ? C1H C81A 1.47(3) . ? C1I H1IA 0.9900 . ? C1I H1IB 0.9900 . ? C02K H02Y 0.9900 . ? C02K HJ 0.9900 . ? C1J H1JA 0.9900 . ? C1J H1JB 0.9900 . ? C1K H1KA 0.9900 . ? C1K H1KB 0.9900 . ? C04K H04Z 0.9900 . ? C04K HK 0.9900 . ? C77A H77C 0.9900 . ? C77A H77D 0.9900 . ? C1L H1LA 0.9900 . ? C1L H1LB 0.9900 . ? C81A H81C 0.9900 . ? C81A H81D 0.9900 . ? C159 H10C 0.9900 . ? C159 H10D 0.9900 . ? C159 O00G 1.492(17) . ? C159 C1T 1.48(2) . ? Rb4 O20 2.809(12) . ? Rb4 O00C 2.860(13) . ? Rb4 O21 2.864(12) . ? Rb4 O22 2.885(13) . ? Rb4 O24 2.921(12) . ? Rb4 O00G 2.914(13) . ? Rb4 N00Q 3.011(12) . ? Rb4 N01Y 3.036(14) . ? O20 C02I 1.431(17) . ? O20 C1M 1.424(17) . ? O00C C03B 1.422(18) . ? O00C C1N 1.438(18) . ? O21 C01L 1.448(16) . ? O21 C01{ 1.408(16) . ? O22 C1O 1.437(19) . ? O22 C03V 1.415(19) . ? O24 C1P 1.408(17) . ? O24 C1Q 1.423(17) . ? O00G C1R 1.408(18) . ? N00Q C02G 1.453(16) . ? N00Q C02N 1.480(17) . ? N00Q C02P 1.484(16) . ? N01Y C03L 1.46(2) . ? N01Y C1S 1.45(2) . ? N01Y C1T 1.515(19) . ? C02I H02Z 0.9900 . ? C02I HL 0.9900 . ? C02I C02N 1.500(18) . ? C1M H1MA 0.9900 . ? C1M H1MB 0.9900 . ? C1M C1O 1.50(2) . ? C03B H9 0.9900 . ? C03B HM 0.9900 . ? C03B C03L 1.51(2) . ? C1N H1NA 0.9900 . ? C1N H1NB 0.9900 . ? C1N C1Q 1.47(2) . ? C01L H01G 0.9900 . ? C01L H01H 0.9900 . ? C01L C1R 1.439(17) . ? C01{ H01I 0.9900 . ? C01{ H01J 0.9900 . ? C01{ C02G 1.526(18) . ? C1O H1OA 0.9900 . ? C1O H1OB 0.9900 . ? C03V H11 0.9900 . ? C03V HN 0.9900 . ? C03V C1S 1.52(2) . ? C1P H1PA 0.9900 . ? C1P H1PB 0.9900 . ? C1P C02P 1.527(18) . ? C1Q H1QA 0.9900 . ? C1Q H1QB 0.9900 . ? C1R H1RA 0.9900 . ? C1R H1RB 0.9900 . ? C02G H02 0.9900 . ? C02G HO 0.9900 . ? C02N H12 0.9900 . ? C02N HP 0.9900 . ? C02P H14 0.9900 . ? C02P HQ 0.9900 . ? C03L H15 0.9900 . ? C03L HR 0.9900 . ? C1S H1SA 0.9900 . ? C1S H1SB 0.9900 . ? C1T H1TA 0.9900 . ? C1T H1TB 0.9900 . ? C42A H42D 0.9800 . ? C42A H42E 0.9800 . ? C42A H42F 0.9800 . ? C43A H43D 0.9800 . ? C43A H43E 0.9800 . ? C43A H43F 0.9800 . ? C41A H41D 0.9800 . ? C41A H41E 0.9800 . ? C41A H41F 0.9800 . ? C72A H72D 0.9800 . ? C72A H72E 0.9800 . ? C72A H72F 0.9800 . ? C71A H71D 0.9800 . ? C71A H71E 0.9800 . ? C71A H71F 0.9800 . ? C73A H73D 0.9800 . ? C73A H73E 0.9800 . ? C73A H73F 0.9800 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Rb1 O2 C106 C105 -53.3(13) . . . . ? Rb1 O2 C107 C108 53.4(11) . . . . ? Rb1 O4 C113 C114 43.5(13) . . . . ? Rb1 O4 C112 C111 -39.1(13) . . . . ? Rb1 O6 C119 C120 55.9(12) . . . . ? Rb1 O6 C118 C117 -51.2(13) . . . . ? Rb1 O5 C116 C115 49.9(14) . . . . ? Rb1 O5 C117 C118 -44.6(13) . . . . ? Rb1 O1 C105 C106 -45.5(16) . . . . ? Rb1 O1 C104 C103 56.0(12) . . . . ? Rb1 N2 C108 C107 44.1(10) . . . . ? Rb1 N2 C114 C113 45.4(11) . . . . ? Rb1 N2 C120 C119 39.2(11) . . . . ? Rb1 O3 C111 C112 -53.8(11) . . . . ? Rb1 O3 C110 C109 51.5(12) . . . . ? Rb1 N1 C115 C116 46.0(13) . . . . ? Rb1 N1 C109 C110 42.6(13) . . . . ? Rb1 N1 C103 C104 40.9(14) . . . . ? Rb2 O12 C136 C135 -49.8(18) . . . . ? Rb2 O12 C137 C138 52.8(16) . . . . ? Rb2 O10 C131 C132 57.8(15) . . . . ? Rb2 O10 C130 C129 -50.5(16) . . . . ? Rb2 N4 C126 C125 45.1(15) . . . . ? Rb2 N4 C132 C131 40.9(16) . . . . ? Rb2 N4 C138 C137 39.0(17) . . . . ? Rb2 O9 C129 C130 -26(2) . . . . ? Rb2 O9 C128 C127 27(2) . . . . ? Rb2 O11 C134 C133 48.1(17) . . . . ? Rb2 N3 C127 C128 40.7(18) . . . . ? Rb2 O7 C122 C121 50.2(16) . . . . ? Rb2 O7 C123 C124 -50.1(19) . . . . ? Rb2 O8 C124 C123 -31.9(18) . . . . ? Rb3 O16 C149 C150 -53(2) . . . . ? Rb3 O16 C148 C147 54(2) . . . . ? Rb3 O14 C142 C141 49(3) . . . . ? Rb3 O14 C143 C144 -48.0(18) . . . . ? Rb3 O13 C141 C142 52(2) . . . . ? Rb3 O13 C140 C139 -54.0(18) . . . . ? Rb3 O15 C146 C145 -21(3) . . . . ? Rb3 O15 C147 C148 -7(3) . . . . ? Rb3 O17 C152 C151 -50(2) . . . . ? Rb3 O17 C153 C154 61.1(19) . . . . ? Rb3 O18 C155 C156 -47(2) . . . . ? Rb3 O18 C154 C153 30(2) . . . . ? Rb3 N6 C150 C149 -50.7(16) . . . . ? Rb3 N6 C144 C143 -46(2) . . . . ? Rb3 N6 C156 C155 -38.9(19) . . . . ? Rb3 N5 C145 C146 -26(2) . . . . ? Rb3 N5 C139 C140 -43.4(18) . . . . ? Rb3 N5 C151 C152 -41(3) . . . . ? O2 C106 C105 O1 67.9(17) . . . . ? O2 C107 C108 N2 -68.6(12) . . . . ? O4 C113 C114 N2 -60.8(14) . . . . ? O4 C112 C111 O3 62.7(13) . . . . ? O6 C119 C120 N2 -67.5(14) . . . . ? O6 C118 C117 O5 66.4(15) . . . . ? C4 C3 C44 C29 160.3(6) . . . . ? C4 C3 C44 C43 -26.5(12) . . . . ? C4 C3 C2 C21 -164.1(6) . . . . ? C4 C3 C2 C1 13.5(11) . . . . ? C4 C9 C8 C7 -7.8(12) . . . . ? C4 C9 C10 C1 10.7(12) . . . . ? C4 C9 C10 C11 -171.5(7) . . . . ? C4 C5 C6 C7 -2.9(12) . . . . ? C3 C4 C9 C8 179.9(7) . . . . ? C3 C4 C9 C10 -3.0(11) . . . . ? C3 C4 C5 C6 -174.6(7) . . . . ? C3 C44 C43 C45 -175.1(7) . . . . ? C3 C44 C43 C42 -3.7(14) . . . . ? C3 C2 C21 C20 -175.3(7) . . . . ? C3 C2 C21 C28 2.2(10) . . . . ? C3 C2 C1 C10 -6.0(11) . . . . ? C3 C2 C1 C14 170.7(7) . . . . ? O16 C149 C150 N6 73(2) . . . . ? O16 C148 C147 O15 -37(3) . . . . ? O12 C137 C138 N4 -64(2) . . . . ? O5 C116 C115 N1 -64.5(15) . . . . ? C16 C15 C20 C21 169.5(7) . . . . ? C16 C15 C20 C19 -8.6(11) . . . . ? C16 C15 C14 C1 -173.8(8) . . . . ? C16 C15 C14 C13 5.0(12) . . . . ? C16 C17 C18 C19 -8.5(12) . . . . ? C16 C17 C95 C97 -114.7(12) . . . . ? C16 C17 C95 C98 129.4(14) . . . . ? C16 C17 C95 C96 -2.6(17) . . . . ? C16 C17 C95 C42A 148.6(14) . . . . ? C16 C17 C95 C43A 32.5(17) . . . . ? C16 C17 C95 C41A -90.4(16) . . . . ? C24 C25 C26 C27 -0.4(11) . . . . ? C15 C16 C17 C18 7.9(12) . . . . ? C15 C16 C17 C95 -178.1(8) . . . . ? C15 C20 C21 C28 -173.7(7) . . . . ? C15 C20 C21 C2 3.9(10) . . . . ? C15 C20 C19 C22 -172.9(7) . . . . ? C15 C20 C19 C18 8.0(10) . . . . ? C15 C14 C13 C12 179.9(8) . . . . ? O1 C104 C103 N1 -65.0(14) . . . . ? C20 C15 C14 C1 6.1(11) . . . . ? C20 C15 C14 C13 -175.0(7) . . . . ? C20 C19 C22 C27 -8.2(10) . . . . ? C20 C19 C22 C23 164.0(6) . . . . ? C20 C19 C18 C17 0.5(11) . . . . ? C29 C44 C43 C45 -1.4(7) . . . . ? C29 C44 C43 C42 170.1(8) . . . . ? C29 C28 C27 C26 22.8(11) . . . . ? C29 C28 C27 C22 -161.8(7) . . . . ? C29 C28 C21 C20 162.5(6) . . . . ? C29 C28 C21 C2 -15.0(10) . . . . ? C29 C30 C45 C43 1.9(7) . . . . ? C29 C30 C45 C46 -169.8(6) . . . . ? C29 C30 C31 C32 164.3(8) . . . . ? C44 C3 C2 C21 14.4(10) . . . . ? C44 C3 C2 C1 -168.0(6) . . . . ? C44 C29 C28 C27 -168.7(6) . . . . ? C44 C29 C28 C21 10.6(10) . . . . ? C44 C29 C30 C45 -2.7(7) . . . . ? C44 C29 C30 C31 -164.2(8) . . . . ? C44 C43 C42 C41 -171.3(8) . . . . ? O14 C143 C144 N6 66(2) . . . . ? C9 C4 C3 C44 172.5(7) . . . . ? C9 C4 C3 C2 -9.0(10) . . . . ? C9 C4 C5 C6 -3.0(12) . . . . ? C9 C8 C7 C6 2.0(13) . . . . ? C9 C8 C7 C87 -179.7(8) . . . . ? C9 C10 C1 C2 -6.3(11) . . . . ? C9 C10 C1 C14 176.9(8) . . . . ? C9 C10 C11 C12 179.6(9) . . . . ? C99 C24 C25 C26 -179.1(7) . . . . ? C99 C24 C23 C22 -179.5(7) . . . . ? O13 C141 C142 O14 -68(3) . . . . ? O13 C140 C139 N5 70(2) . . . . ? C28 C29 C44 C3 5.8(9) . . . . ? C28 C29 C44 C43 -169.1(6) . . . . ? C28 C29 C30 C45 167.5(7) . . . . ? C28 C29 C30 C31 6.0(14) . . . . ? C28 C27 C26 C25 179.4(6) . . . . ? C28 C27 C22 C19 -5.7(10) . . . . ? C28 C27 C22 C23 -178.2(6) . . . . ? C2 C3 C44 C29 -18.2(9) . . . . ? C2 C3 C44 C43 155.0(8) . . . . ? C2 C1 C14 C15 4.9(12) . . . . ? C2 C1 C14 C13 -173.9(7) . . . . ? C30 C29 C44 C3 177.4(6) . . . . ? C30 C29 C44 C43 2.6(7) . . . . ? C30 C29 C28 C27 21.9(12) . . . . ? C30 C29 C28 C21 -158.8(7) . . . . ? C30 C45 C43 C44 -0.3(7) . . . . ? C30 C45 C43 C42 -174.2(6) . . . . ? C30 C45 C46 C40 174.8(7) . . . . ? C30 C45 C46 C33 -0.5(10) . . . . ? O15 C146 C145 N5 35(4) . . . . ? C27 C28 C21 C20 -18.1(10) . . . . ? C27 C28 C21 C2 164.4(6) . . . . ? C27 C22 C23 C24 -2.2(11) . . . . ? C25 C24 C99 C100 111.8(8) . . . . ? C25 C24 C99 C101 -130.8(8) . . . . ? C25 C24 C99 C102 -10.0(11) . . . . ? C25 C24 C23 C22 5.5(11) . . . . ? C45 C30 C31 C32 3.7(10) . . . . ? C45 C43 C42 C41 -0.3(9) . . . . ? C45 C46 C33 C32 2.3(9) . . . . ? C45 C46 C33 C34 176.7(6) . . . . ? C21 C20 C19 C22 9.1(10) . . . . ? C21 C20 C19 C18 -170.1(7) . . . . ? C21 C28 C27 C26 -156.5(7) . . . . ? C21 C28 C27 C22 18.9(10) . . . . ? C21 C2 C1 C10 171.7(6) . . . . ? C21 C2 C1 C14 -11.6(11) . . . . ? C43 C45 C46 C40 4.0(10) . . . . ? C43 C45 C46 C33 -171.2(6) . . . . ? C43 C42 C41 C40 1.8(10) . . . . ? C26 C27 C22 C19 169.9(6) . . . . ? C26 C27 C22 C23 -2.6(10) . . . . ? C47 C35 C34 C39 -176.8(7) . . . . ? C47 C35 C34 C33 6.9(11) . . . . ? C47 C35 C36 C37 176.3(7) . . . . ? C47 C35 C36 C57 -5.2(11) . . . . ? C47 C48 C49 C50 -2.2(13) . . . . ? C47 C52 C51 C50 -4.0(13) . . . . ? C19 C20 C21 C28 4.4(10) . . . . ? C19 C20 C21 C2 -178.1(6) . . . . ? C19 C22 C23 C24 -174.5(7) . . . . ? C17 C16 C15 C20 0.7(12) . . . . ? C17 C16 C15 C14 -179.3(7) . . . . ? C40 C46 C33 C32 -173.4(6) . . . . ? C40 C46 C33 C34 0.9(7) . . . . ? C40 C39 C34 C35 -177.4(6) . . . . ? C40 C39 C34 C33 -0.2(7) . . . . ? O3 C110 C109 N1 -67.5(16) . . . . ? C67 C68 C69 C70 -1.7(15) . . . . ? C67 C37 C36 C35 176.6(7) . . . . ? C67 C37 C36 C57 -1.9(10) . . . . ? C67 C72 C71 C70 2.9(15) . . . . ? C8 C9 C10 C1 -172.4(7) . . . . ? C8 C9 C10 C11 5.5(13) . . . . ? C8 C7 C6 C5 3.5(12) . . . . ? C8 C7 C87 C88 -117.8(10) . . . . ? C8 C7 C87 C89 121.3(9) . . . . ? C8 C7 C87 C90 1.6(15) . . . . ? C8 C7 C87 C26A 57.9(19) . . . . ? C8 C7 C87 C25A 179.2(18) . . . . ? C8 C7 C87 C97A -57.6(19) . . . . ? C22 C27 C26 C25 3.9(11) . . . . ? C22 C19 C18 C17 -178.6(7) . . . . ? C10 C9 C8 C7 175.2(8) . . . . ? C10 C1 C14 C15 -178.4(7) . . . . ? C10 C1 C14 C13 2.7(12) . . . . ? C1 C2 C21 C20 7.1(10) . . . . ? C1 C2 C21 C28 -175.5(7) . . . . ? C1 C10 C11 C12 -2.5(13) . . . . ? C1 C14 C13 C12 -1.2(13) . . . . ? C18 C19 C22 C27 170.9(7) . . . . ? C18 C19 C22 C23 -16.9(11) . . . . ? C18 C17 C95 C97 59.2(14) . . . . ? C18 C17 C95 C98 -56.6(16) . . . . ? C18 C17 C95 C96 171.3(15) . . . . ? C18 C17 C95 C42A -37.5(16) . . . . ? C18 C17 C95 C43A -153.6(15) . . . . ? C18 C17 C95 C41A 83.6(16) . . . . ? C23 C24 C99 C100 -62.8(9) . . . . ? C23 C24 C99 C101 54.6(10) . . . . ? C23 C24 C99 C102 175.4(8) . . . . ? C23 C24 C25 C26 -4.3(11) . . . . ? C77 C38 C39 C40 -4.3(11) . . . . ? C77 C38 C39 C34 177.9(6) . . . . ? C77 C38 C37 C67 5.2(10) . . . . ? C77 C38 C37 C36 -178.4(7) . . . . ? C77 C82 C81 C80 4.0(14) . . . . ? C77 C78 C79 C80 4.0(15) . . . . ? C38 C77 C82 C81 -170.8(8) . . . . ? C38 C77 C78 C79 166.9(8) . . . . ? C38 C39 C34 C35 0.9(9) . . . . ? C38 C39 C34 C33 178.0(6) . . . . ? C38 C37 C36 C35 0.1(10) . . . . ? C38 C37 C36 C57 -178.4(7) . . . . ? C35 C47 C48 C49 -173.8(7) . . . . ? C35 C47 C52 C51 176.8(7) . . . . ? C35 C34 C33 C32 -12.2(14) . . . . ? C35 C34 C33 C46 176.1(7) . . . . ? C35 C36 C57 C58 -55.3(11) . . . . ? C35 C36 C57 C62 124.5(9) . . . . ? C46 C45 C43 C44 171.3(6) . . . . ? C46 C45 C43 C42 -2.6(9) . . . . ? C46 C40 C39 C38 -177.2(8) . . . . ? C46 C40 C39 C34 0.8(7) . . . . ? C46 C40 C41 C42 -0.5(9) . . . . ? C31 C30 C45 C43 169.3(6) . . . . ? C31 C30 C45 C46 -2.4(9) . . . . ? C31 C32 C33 C46 -1.1(9) . . . . ? C31 C32 C33 C34 -172.4(8) . . . . ? C48 C47 C35 C34 -65.8(10) . . . . ? C48 C47 C35 C36 116.1(8) . . . . ? C48 C47 C52 C51 -0.2(11) . . . . ? C48 C49 C50 C51 -1.8(13) . . . . ? C48 C49 C50 C53 179.7(8) . . . . ? C39 C40 C46 C45 -176.9(6) . . . . ? C39 C40 C46 C33 -1.1(7) . . . . ? C39 C40 C41 C42 171.5(8) . . . . ? C39 C38 C37 C67 -174.4(7) . . . . ? C39 C38 C37 C36 2.0(10) . . . . ? C39 C34 C33 C32 171.3(9) . . . . ? C39 C34 C33 C46 -0.4(7) . . . . ? C34 C35 C36 C37 -1.7(10) . . . . ? C34 C35 C36 C57 176.8(7) . . . . ? C106 O2 C107 C108 -178.7(10) . . . . ? C33 C32 C31 C30 -2.0(11) . . . . ? C68 C67 C37 C38 117.7(8) . . . . ? C68 C67 C37 C36 -58.8(10) . . . . ? C68 C67 C72 C71 -5.5(13) . . . . ? C68 C69 C70 C71 -1.2(16) . . . . ? C68 C69 C70 C73 -169.8(10) . . . . ? C14 C15 C20 C21 -10.5(11) . . . . ? C14 C15 C20 C19 171.4(6) . . . . ? C14 C13 C12 C11 -2.3(15) . . . . ? C14 C13 C12 C91 177.6(11) . . . . ? C14 C13 C12 C27A 179.9(12) . . . . ? C37 C67 C68 C69 -175.0(8) . . . . ? C37 C67 C72 C71 174.4(8) . . . . ? C37 C38 C39 C40 175.3(7) . . . . ? C37 C38 C39 C34 -2.5(10) . . . . ? C37 C36 C57 C58 123.2(9) . . . . ? C37 C36 C57 C62 -57.1(11) . . . . ? O17 C152 C151 N5 66(3) . . . . ? O17 C153 C154 O18 -65(2) . . . . ? C41 C40 C46 C45 -2.3(9) . . . . ? C41 C40 C46 C33 173.5(6) . . . . ? C41 C40 C39 C38 10.3(14) . . . . ? C41 C40 C39 C34 -171.7(8) . . . . ? C36 C35 C34 C39 1.2(10) . . . . ? C36 C35 C34 C33 -175.1(7) . . . . ? C36 C57 C58 C59 -176.7(8) . . . . ? C36 C57 C62 C61 177.2(8) . . . . ? C13 C12 C11 C10 4.1(15) . . . . ? C13 C12 C91 C93 66.1(16) . . . . ? C13 C12 C91 C92 -171.9(13) . . . . ? C13 C12 C91 C94 -52.9(15) . . . . ? C13 C12 C27A C30A 142.5(15) . . . . ? C13 C12 C27A C98A -104.7(14) . . . . ? C13 C12 C27A C1A 14(2) . . . . ? C49 C50 C51 C52 4.8(13) . . . . ? C49 C50 C53 C55 -5.5(19) . . . . ? C49 C50 C53 C56 -129(2) . . . . ? C49 C50 C53 C54 107(2) . . . . ? C49 C50 C53 C72A -106(3) . . . . ? C49 C50 C53 C71A 9(3) . . . . ? C49 C50 C53 C73A 137(2) . . . . ? C107 O2 C106 C105 177.7(11) . . . . ? C72 C67 C68 C69 4.9(13) . . . . ? C72 C67 C37 C38 -62.2(11) . . . . ? C72 C67 C37 C36 121.4(8) . . . . ? C72 C71 C70 C69 0.6(17) . . . . ? C72 C71 C70 C73 169.5(10) . . . . ? C52 C47 C35 C34 117.4(8) . . . . ? C52 C47 C35 C36 -60.7(10) . . . . ? C52 C47 C48 C49 3.2(11) . . . . ? C82 C77 C38 C39 -79.5(9) . . . . ? C82 C77 C38 C37 100.8(8) . . . . ? C82 C77 C78 C79 -6.0(12) . . . . ? C82 C81 C80 C79 -6.0(14) . . . . ? C82 C81 C80 C83 167.5(9) . . . . ? O18 C155 C156 N6 57(2) . . . . ? C119 O6 C118 C117 -178.4(12) . . . . ? C95 C17 C18 C19 177.5(7) . . . . ? C69 C70 C73 C74 170.5(19) . . . . ? C69 C70 C73 C76 -74.6(19) . . . . ? C69 C70 C73 C75 40(2) . . . . ? C69 C70 C73 C93A -34.2(17) . . . . ? C69 C70 C73 C94A -157.3(14) . . . . ? C69 C70 C73 C92A 81.7(16) . . . . ? C5 C4 C3 C44 -16.0(11) . . . . ? C5 C4 C3 C2 162.4(7) . . . . ? C5 C4 C9 C8 7.9(11) . . . . ? C5 C4 C9 C10 -175.0(7) . . . . ? C105 O1 C104 C103 -171.1(12) . . . . ? C108 N2 C114 C113 -74.1(12) . . . . ? C108 N2 C120 C119 158.5(10) . . . . ? C6 C7 C87 C88 60.6(12) . . . . ? C6 C7 C87 C89 -60.4(11) . . . . ? C6 C7 C87 C90 179.9(11) . . . . ? C6 C7 C87 C26A -123.8(18) . . . . ? C6 C7 C87 C25A -3(2) . . . . ? C6 C7 C87 C97A 120.7(17) . . . . ? C113 O4 C112 C111 171.7(11) . . . . ? C57 C58 C59 C60 -0.6(15) . . . . ? C57 C62 C61 C60 -0.2(16) . . . . ? C141 O13 C140 C139 177.7(19) . . . . ? C11 C10 C1 C2 175.8(7) . . . . ? C11 C10 C1 C14 -0.9(11) . . . . ? C11 C12 C91 C93 -114.0(15) . . . . ? C11 C12 C91 C92 8.0(19) . . . . ? C11 C12 C91 C94 127.0(14) . . . . ? C11 C12 C27A C30A -35(2) . . . . ? C11 C12 C27A C98A 77.5(16) . . . . ? C11 C12 C27A C1A -163.7(17) . . . . ? C114 N2 C108 C107 163.6(9) . . . . ? C114 N2 C120 C119 -78.4(12) . . . . ? N4 C126 C125 O8 -68.4(19) . . . . ? N4 C132 C131 O10 -71.0(18) . . . . ? C120 N2 C108 C107 -75.4(11) . . . . ? C120 N2 C114 C113 163.1(10) . . . . ? C118 O6 C119 C120 -177.5(10) . . . . ? C142 O14 C143 C144 178(2) . . . . ? C51 C50 C53 C55 176.2(17) . . . . ? C51 C50 C53 C56 53(2) . . . . ? C51 C50 C53 C54 -71(2) . . . . ? C51 C50 C53 C72A 76(3) . . . . ? C51 C50 C53 C71A -170(3) . . . . ? C51 C50 C53 C73A -41(3) . . . . ? C58 C57 C62 C61 -3.1(13) . . . . ? C81 C80 C79 C78 2.2(15) . . . . ? C81 C80 C83 C86 66.7(13) . . . . ? C81 C80 C83 C84 -174.8(11) . . . . ? C81 C80 C83 C85 -53.6(15) . . . . ? C81 C80 C83 C76A -109(2) . . . . ? C81 C80 C83 C74A 7(2) . . . . ? C81 C80 C83 C75A 128(2) . . . . ? C87 C7 C6 C5 -174.9(8) . . . . ? C149 O16 C148 C147 175(2) . . . . ? O9 C129 C130 O10 54(2) . . . . ? C78 C77 C38 C39 107.9(8) . . . . ? C78 C77 C38 C37 -71.7(9) . . . . ? C78 C77 C82 C81 2.0(12) . . . . ? C112 O4 C113 C114 -167.5(11) . . . . ? C148 O16 C149 C150 -166.4(19) . . . . ? C121 N3 C127 C128 157.5(16) . . . . ? C62 C57 C58 C59 3.5(13) . . . . ? C71 C70 C73 C74 2(2) . . . . ? C71 C70 C73 C76 116.9(18) . . . . ? C71 C70 C73 C75 -128(2) . . . . ? C71 C70 C73 C93A 157.3(14) . . . . ? C71 C70 C73 C94A 34.3(18) . . . . ? C71 C70 C73 C92A -86.7(15) . . . . ? C91 C12 C11 C10 -175.8(12) . . . . ? C53 C50 C51 C52 -176.7(8) . . . . ? C116 O5 C117 C118 175.7(12) . . . . ? C59 C60 C61 C62 3.1(18) . . . . ? C59 C60 C63 C64 68.5(16) . . . . ? C59 C60 C63 C66 -167.2(13) . . . . ? C59 C60 C63 C65 -48.8(15) . . . . ? C59 C60 C63 C78A 24.8(18) . . . . ? C59 C60 C63 C96A -104.8(17) . . . . ? C59 C60 C63 C95A 138.5(15) . . . . ? C61 C60 C59 C58 -2.8(18) . . . . ? C61 C60 C63 C64 -113.7(15) . . . . ? C61 C60 C63 C66 10.5(18) . . . . ? C61 C60 C63 C65 128.9(14) . . . . ? C61 C60 C63 C78A -157.5(17) . . . . ? C61 C60 C63 C96A 73.0(19) . . . . ? C61 C60 C63 C95A -43.8(17) . . . . ? C104 O1 C105 C106 -179.5(12) . . . . ? C140 O13 C141 C142 179(2) . . . . ? C133 N3 C127 C128 -79(2) . . . . ? C117 O5 C116 C115 -172.6(11) . . . . ? C111 O3 C110 C109 177.8(11) . . . . ? C135 O11 C134 C133 177.7(16) . . . . ? C146 O15 C147 C148 -175(2) . . . . ? C115 N1 C109 C110 -77.4(15) . . . . ? C115 N1 C103 C104 164.5(11) . . . . ? C129 O9 C128 C127 -170.1(17) . . . . ? C152 O17 C153 C154 -175.7(19) . . . . ? C153 O17 C152 C151 -167.0(18) . . . . ? C147 O15 C146 C145 148(2) . . . . ? C150 N6 C144 C143 70(2) . . . . ? C150 N6 C156 C155 -158.5(16) . . . . ? C110 O3 C111 C112 178.5(10) . . . . ? O11 C135 C136 O12 73(2) . . . . ? C143 O14 C142 C141 -176(2) . . . . ? C79 C80 C83 C86 -120.0(12) . . . . ? C79 C80 C83 C84 -1.5(15) . . . . ? C79 C80 C83 C85 119.7(12) . . . . ? C79 C80 C83 C76A 64(2) . . . . ? C79 C80 C83 C74A -179.5(19) . . . . ? C79 C80 C83 C75A -59(2) . . . . ? C126 N4 C132 C131 -78.5(16) . . . . ? C126 N4 C138 C137 157.3(14) . . . . ? C126 C125 O8 Rb2 52.5(15) . . . . ? C126 C125 O8 C124 -161.9(14) . . . . ? C83 C80 C79 C78 -171.5(9) . . . . ? C109 N1 C115 C116 164.4(10) . . . . ? C109 N1 C103 C104 -76.4(14) . . . . ? N3 C121 C122 O7 -67(2) . . . . ? N3 C133 C134 O11 -65(2) . . . . ? N3 C127 C128 O9 -49(2) . . . . ? C132 N4 C126 C125 166.3(14) . . . . ? C132 N4 C138 C137 -82.8(17) . . . . ? C103 N1 C115 C116 -78.1(14) . . . . ? C103 N1 C109 C110 162.0(12) . . . . ? C136 O12 C137 C138 -177.6(15) . . . . ? C136 C135 O11 Rb2 -53.1(18) . . . . ? C136 C135 O11 C134 174.7(15) . . . . ? C134 C133 N3 Rb2 43(2) . . . . ? C134 C133 N3 C121 -74(2) . . . . ? C134 C133 N3 C127 161.3(15) . . . . ? C145 N5 C139 C140 -165.1(15) . . . . ? C145 N5 C151 C152 75(3) . . . . ? C139 N5 C145 C146 97(2) . . . . ? C139 N5 C151 C152 -161(2) . . . . ? C63 C60 C59 C58 175.1(9) . . . . ? C63 C60 C61 C62 -174.6(9) . . . . ? C144 N6 C150 C149 -166.4(15) . . . . ? C144 N6 C156 C155 79(2) . . . . ? C131 O10 C130 C129 -171.3(14) . . . . ? C155 O18 C154 C153 -178.7(18) . . . . ? C137 O12 C136 C135 179.7(16) . . . . ? C156 N6 C150 C149 71(2) . . . . ? C156 N6 C144 C143 -165.8(17) . . . . ? C154 O18 C155 C156 164.7(16) . . . . ? C138 N4 C126 C125 -76.3(16) . . . . ? C138 N4 C132 C131 163.8(14) . . . . ? C125 O8 C124 C123 -175.6(14) . . . . ? C151 N5 C145 C146 -135.2(19) . . . . ? C151 N5 C139 C140 73(2) . . . . ? O7 C123 C124 O8 57(2) . . . . ? C122 C121 N3 Rb2 42(2) . . . . ? C122 C121 N3 C133 159.3(16) . . . . ? C122 C121 N3 C127 -74(2) . . . . ? C122 O7 C123 C124 -177.7(15) . . . . ? C130 O10 C131 C132 179.3(13) . . . . ? C128 O9 C129 C130 170.0(17) . . . . ? C123 O7 C122 C121 176.2(15) . . . . ? C27A C12 C11 C10 -178.1(12) . . . . ? O03X C1B C1D N0 -72(2) . . . . ? Rb O03X C157 C04B -54.1(17) . . . . ? Rb O03X C1B C1D 60.4(15) . . . . ? Rb O2A C84A C0 54.5(19) . . . . ? Rb O2A C89A C90A -34(2) . . . . ? Rb O02Y C03P C86A -35(2) . . . . ? Rb O02Y C87A C88A 60.3(16) . . . . ? Rb O23 C04B C157 -48.4(16) . . . . ? Rb O23 C83A C82A 53.8(17) . . . . ? Rb O00L C04N C1C 59.4(16) . . . . ? Rb O00L C86A C03P -46(2) . . . . ? Rb O86A C85A C1E 55.3(19) . . . . ? Rb O86A C90A C89A -59.5(19) . . . . ? Rb N02O C0 C84A 38.9(18) . . . . ? Rb N02O C1C C04N 37.8(17) . . . . ? Rb N02O C82A C83A 39.7(17) . . . . ? Rb N0 C1D C1B 40(2) . . . . ? Rb N0 C1E C85A 38.4(19) . . . . ? Rb N0 C88A C87A 42.0(19) . . . . ? O2A C84A C0 N02O -66(2) . . . . ? O2A C89A C90A O86A 65(2) . . . . ? O02Y C03P C86A O00L 58(3) . . . . ? O02Y C87A C88A N0 -72(2) . . . . ? O23 C04B C157 O03X 71.2(19) . . . . ? O23 C83A C82A N02O -66(2) . . . . ? O00L C04N C1C N02O -71(2) . . . . ? O86A C85A C1E N0 -68(2) . . . . ? C84A O2A C89A C90A -178.5(17) . . . . ? C89A O2A C84A C0 -159.1(16) . . . . ? C03P O02Y C87A C88A -165.9(16) . . . . ? C87A O02Y C03P C86A -168.6(18) . . . . ? C04B O23 C83A C82A -175.0(15) . . . . ? C83A O23 C04B C157 -178.5(14) . . . . ? C04N O00L C86A C03P -167.7(17) . . . . ? C86A O00L C04N C1C -176.6(15) . . . . ? C157 O03X C1B C1D -176.1(14) . . . . ? C1B O03X C157 C04B -177.6(14) . . . . ? C85A O86A C90A C89A 177.5(16) . . . . ? C90A O86A C85A C1E 175.3(16) . . . . ? C0 N02O C1C C04N -81.9(18) . . . . ? C0 N02O C82A C83A 156.6(13) . . . . ? C1C N02O C0 C84A 160.6(16) . . . . ? C1C N02O C82A C83A -82.2(18) . . . . ? C82A N02O C0 C84A -80.7(19) . . . . ? C82A N02O C1C C04N 160.2(15) . . . . ? C1D N0 C1E C85A 158.7(16) . . . . ? C1D N0 C88A C87A -78(2) . . . . ? C1E N0 C1D C1B -79(2) . . . . ? C1E N0 C88A C87A 158.8(16) . . . . ? C88A N0 C1D C1B 158.8(15) . . . . ? C88A N0 C1E C85A -78(2) . . . . ? C04F N03N C1L C158 86.4(18) . . . . ? C04F N03N C81A C1H -163.4(17) . . . . ? Rb5 O00T C158 C1L -38(2) . . . . ? Rb5 O00T C1F C1G 18(2) . . . . ? Rb5 O25 C02S C02K 51(2) . . . . ? Rb5 O25 C03Y C04K -46.2(16) . . . . ? Rb5 O0 C79A C77A -39.4(19) . . . . ? Rb5 O0 C80A C1I 31(2) . . . . ? Rb5 O19 C02X C1K -44(2) . . . . ? Rb5 O19 C1G C1F 46(2) . . . . ? Rb5 O01T C1H C81A -55.1(19) . . . . ? Rb5 O01T C1I C80A 56.2(17) . . . . ? Rb5 O00O C02K C02S 52(2) . . . . ? Rb5 O00O C1J C04F -50.2(17) . . . . ? Rb5 N02Q C1K C02X -49.8(15) . . . . ? Rb5 N02Q C04K C03Y -53.7(18) . . . . ? Rb5 N02Q C77A C79A -45.8(18) . . . . ? Rb5 N03N C1L C158 -33.9(18) . . . . ? Rb5 N03N C81A C1H -40(2) . . . . ? O00T C158 C1L N03N 53(3) . . . . ? O00T C1F C1G O19 -47(3) . . . . ? O25 C02S C02K O00O -70(3) . . . . ? O25 C03Y C04K N02Q 71(2) . . . . ? O0 C79A C77A N02Q 58(2) . . . . ? O0 C80A C1I O01T -62(2) . . . . ? O19 C02X C1K N02Q 67(2) . . . . ? O01T C1H C81A N03N 69(2) . . . . ? N03N C04F C1J O00O 67(2) . . . . ? C158 O00T C1F C1G 177.9(18) . . . . ? C1F O00T C158 C1L 161.2(18) . . . . ? C02S O25 C03Y C04K 179.0(18) . . . . ? C03Y O25 C02S C02K -172.9(19) . . . . ? C79A O0 C80A C1I -173.3(18) . . . . ? C80A O0 C79A C77A 167.0(16) . . . . ? C02X O19 C1G C1F 179.7(18) . . . . ? C1G O19 C02X C1K -173.9(18) . . . . ? C1H O01T C1I C80A 177.9(17) . . . . ? C1I O01T C1H C81A -173.0(15) . . . . ? C02K O00O C1J C04F -178.6(17) . . . . ? C1J C04F N03N Rb5 -43.4(16) . . . . ? C1J C04F N03N C1L -162.6(14) . . . . ? C1J C04F N03N C81A 76.3(19) . . . . ? C1J O00O C02K C02S -179.6(17) . . . . ? C1K N02Q C04K C03Y 63.3(19) . . . . ? C1K N02Q C77A C79A -164.7(16) . . . . ? C04K N02Q C1K C02X -166.0(13) . . . . ? C04K N02Q C77A C79A 70(2) . . . . ? C77A N02Q C1K C02X 69.6(19) . . . . ? C77A N02Q C04K C03Y -171.4(15) . . . . ? C1L N03N C81A C1H 75(2) . . . . ? C81A N03N C1L C158 -146.0(16) . . . . ? C159 O00G C1R C01L 175(2) . . . . ? Rb4 O20 C02I C02N 41(3) . . . . ? Rb4 O20 C1M C1O -41(3) . . . . ? Rb4 O00C C03B C03L 50(2) . . . . ? Rb4 O00C C1N C1Q -44(3) . . . . ? Rb4 O21 C01L C1R -44(3) . . . . ? Rb4 O21 C01{ C02G 52(2) . . . . ? Rb4 O22 C1O C1M -53(2) . . . . ? Rb4 O22 C03V C1S 51(2) . . . . ? Rb4 O24 C1P C02P 54(2) . . . . ? Rb4 O24 C1Q C1N -57(2) . . . . ? Rb4 O00G C1R C01L -53(3) . . . . ? Rb4 N00Q C02G C01{ 46(2) . . . . ? Rb4 N00Q C02N C02I 41(2) . . . . ? Rb4 N00Q C02P C1P 43(2) . . . . ? Rb4 N01Y C03L C03B 50(2) . . . . ? Rb4 N01Y C1S C03V 43(2) . . . . ? Rb4 N01Y C1T C159 45(2) . . . . ? O20 C02I C02N N00Q -57(3) . . . . ? O20 C1M C1O O22 64(3) . . . . ? O00C C03B C03L N01Y -66(3) . . . . ? O00C C1N C1Q O24 70(3) . . . . ? O21 C01L C1R O00G 67(3) . . . . ? O21 C01{ C02G N00Q -69(3) . . . . ? O22 C03V C1S N01Y -67(3) . . . . ? O24 C1P C02P N00Q -69(3) . . . . ? O00G C159 C1T N01Y -66(3) . . . . ? C02I O20 C1M C1O 171(2) . . . . ? C1M O20 C02I C02N -173(2) . . . . ? C03B O00C C1N C1Q 173(2) . . . . ? C1N O00C C03B C03L -170(2) . . . . ? C01L O21 C01{ C02G -172(2) . . . . ? C01{ O21 C01L C1R 180(3) . . . . ? C1O O22 C03V C1S 178(2) . . . . ? C03V O22 C1O C1M 179(2) . . . . ? C1P O24 C1Q C1N 177(2) . . . . ? C1Q O24 C1P C02P 178(2) . . . . ? C02G N00Q C02N C02I -76(2) . . . . ? C02G N00Q C02P C1P 160.8(18) . . . . ? C02N N00Q C02G C01{ 163.6(17) . . . . ? C02N N00Q C02P C1P -77(2) . . . . ? C02P N00Q C02G C01{ -73(2) . . . . ? C02P N00Q C02N C02I 161(2) . . . . ? C03L N01Y C1S C03V -77(3) . . . . ? C03L N01Y C1T C159 168(2) . . . . ? C1S N01Y C03L C03B 168.8(19) . . . . ? C1S N01Y C1T C159 -74(2) . . . . ? C1T C159 O00G Rb4 53(2) . . . . ? C1T C159 O00G C1R -178(3) . . . . ? C1T N01Y C03L C03B -74(2) . . . . ? C1T N01Y C1S C03V 163(2) . . . . ? loop_ _smtbx_masks_void_nr _smtbx_masks_void_average_x _smtbx_masks_void_average_y _smtbx_masks_void_average_z _smtbx_masks_void_volume _smtbx_masks_void_count_electrons _smtbx_masks_void_content 1 -0.124 0.000 -0.624 2297.5 534.5 '14 C4H8O' 2 0.500 0.500 0.000 170.9 37.9 '1 C4H8O'