#------------------------------------------------------------------------------ #$Date: 2025-01-14 01:06:05 +0200 (Tue, 14 Jan 2025) $ #$Revision: 297306 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573688.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_1573688 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 'C126 H150 O12 Rb2, 2.5(C4 H8 O)' _chemical_formula_sum 'C136 H170 O14.5 Rb2' _chemical_formula_weight 2207.65 _space_group_crystal_system tetragonal _space_group_IT_number 88 _space_group_name_Hall '-I 4ad' _space_group_name_H-M_alt 'I 41/a :2' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_date 2023-12-13 _audit_creation_method ; Olex2 1.5-ac6-012 (compiled 2023.08.24 svn.re1ec1418 for Rigaku Oxford Diffraction, GUI svn.r6817) ; _audit_update_record ; 2024-10-18 deposited with the CCDC. 2025-01-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 16 _cell_length_a 27.49950(10) _cell_length_b 27.49950(10) _cell_length_c 70.8136(5) _cell_measurement_reflns_used 33472 _cell_measurement_temperature 100(1) _cell_measurement_theta_max 78.6370 _cell_measurement_theta_min 2.4570 _cell_volume 53550.8(5) _computing_cell_refinement 'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)' _computing_data_collection 'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)' _computing_data_reduction 'CrysAlisPro 1.171.43.100a (Rigaku OD, 2023)' _computing_molecular_graphics 'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5-ac6-012 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_environment N~2~ _diffrn_ambient_temperature 100(1) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.967 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -76.00 16.72 0.38 10.00 -- -49.93 101.00 -72.00 244 2 \w 109.00 168.66 0.38 40.00 -- 111.50 101.00 -72.00 157 3 \w 107.00 131.70 0.38 40.00 -- 111.50 61.00 -90.00 65 4 \w 140.00 166.22 0.38 40.00 -- 111.50 61.00 -90.00 69 5 \w -19.00 16.72 0.38 10.00 -- -49.93 19.00 -60.00 94 6 \w 104.00 175.82 0.38 40.00 -- 111.50 15.00-150.00 189 7 \w 48.00 74.22 0.38 40.00 -- 111.50 -61.00 -90.00 69 8 \w 41.00 66.08 0.38 40.00 -- 111.50 -61.00 -60.00 66 9 \w 42.00 67.08 0.38 40.00 -- 111.50 -61.00 -30.00 66 10 \w 62.00 87.08 0.38 40.00 -- 111.50 -77.00-180.00 66 11 \w 56.00 94.00 0.38 40.00 -- 111.50-140.00 116.00 100 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy, Dualflex, HyPix' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)' _diffrn_orient_matrix_UB_11 -0.0077212000 _diffrn_orient_matrix_UB_12 -0.0464832000 _diffrn_orient_matrix_UB_13 -0.0117997000 _diffrn_orient_matrix_UB_21 -0.0149203000 _diffrn_orient_matrix_UB_22 0.0312657000 _diffrn_orient_matrix_UB_23 -0.0170859000 _diffrn_orient_matrix_UB_31 0.0534418000 _diffrn_orient_matrix_UB_32 0.0020149000 _diffrn_orient_matrix_UB_33 -0.0065014000 _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0330 _diffrn_reflns_av_unetI/netI 0.0280 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.967 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -35 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_l_max 90 _diffrn_reflns_limit_l_min -71 _diffrn_reflns_number 105590 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.967 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 79.714 _diffrn_reflns_theta_min 2.592 _diffrn_source 'micro-focus sealed X-ray tube' _diffrn_source_type 'PhotonJet (Cu) X-ray Source' _exptl_absorpt_coefficient_mu 1.385 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.89488 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.100a (Rigaku Oxford Diffraction, 2023) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.095 _exptl_crystal_density_meas ? _exptl_crystal_density_method none _exptl_crystal_description plate _exptl_crystal_F_000 18816 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.03 _refine_diff_density_max 0.371 _refine_diff_density_min -0.359 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.031 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1890 _refine_ls_number_reflns 28218 _refine_ls_number_restraints 2226 _refine_ls_restrained_S_all 1.076 _refine_ls_R_factor_all 0.0623 _refine_ls_R_factor_gt 0.0485 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0771P)^2^+35.8776P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1325 _refine_ls_wR_factor_ref 0.1452 _reflns_Friedel_coverage 0.000 _reflns_number_gt 21953 _reflns_number_total 28218 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc08255a2.cif _cod_data_source_block Rb_1_2 _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_sg_symbol_H-M 'I 41/a' _cod_original_formula_sum 'C136 H170 O14.50 Rb2' _cod_database_code 1573688 _shelx_shelxl_version_number 2019/3 _chemical_oxdiff_formula 'C H O Rb' _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 0.960 _shelx_estimated_absorpt_t_min 0.809 _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 C54-C79 = C80-C79 = C79-C42 1.54 with sigma of 0.02 C52-C167 = C148-C37 = C148-C150 = C124-C167 = C89-C148 = C130-C167 1.54 with sigma of 0.02 C135-C132 = C132-C55 = C81-C132 1.54 with sigma of 0.02 C129-C35 = C129-C133 = C134-C129 1.54 with sigma of 0.02 C129-C133 = C166-C64 = C166-C99 = C168-C166 = C129-C35 = C134-C129 1.54 with sigma of 0.02 C141-C139 = C85-C141 = C56-C141 = C80-C79 = C79-C54 = C79-C42 1.54 with sigma of 0.02 C128-C158 \\sim C128-C136 with sigma of 0.02 C158-C27 \\sim C136-C84 with sigma of 0.02 C158-C69 \\sim C136-C82 with sigma of 0.02 C27-C71 \\sim C84-C138 with sigma of 0.02 C69-C122 \\sim C82-C137 with sigma of 0.02 C71-C50 \\sim C138-C31 with sigma of 0.02 C50-C122 \\sim C31-C137 with sigma of 0.02 C50-C79 \\sim C31-C141 with sigma of 0.02 C79-C54 \\sim C141-C85 with sigma of 0.02 C79-C80 \\sim C141-C139 with sigma of 0.02 C79-C42 \\sim C141-C56 with sigma of 0.02 C128-C27 \\sim C128-C84 with sigma of 0.04 C128-C69 \\sim C128-C82 with sigma of 0.04 C158-C71 \\sim C136-C138 with sigma of 0.04 C158-C122 \\sim C136-C137 with sigma of 0.04 C27-C69 \\sim C84-C82 with sigma of 0.04 C27-C50 \\sim C84-C31 with sigma of 0.04 C69-C50 \\sim C82-C31 with sigma of 0.04 C71-C122 \\sim C138-C137 with sigma of 0.04 C71-C79 \\sim C138-C141 with sigma of 0.04 C50-C54 \\sim C31-C85 with sigma of 0.04 C50-C80 \\sim C31-C139 with sigma of 0.04 C50-C42 \\sim C31-C56 with sigma of 0.04 C122-C79 \\sim C137-C141 with sigma of 0.04 C54-C80 \\sim C85-C139 with sigma of 0.04 C54-C42 \\sim C85-C56 with sigma of 0.04 C80-C42 \\sim C139-C56 with sigma of 0.04 C74-C106 \\sim C74-C58 with sigma of 0.02 C94-C1 \\sim C87-C146 with sigma of 0.02 C94-C3 \\sim C87-C144 with sigma of 0.02 C106-C1 \\sim C58-C146 with sigma of 0.02 C106-C12 \\sim C58-C143 with sigma of 0.02 C3-C167 \\sim C144-C148 with sigma of 0.02 C3-C73 \\sim C144-C43 with sigma of 0.02 C167-C124 \\sim C148-C150 with sigma of 0.02 C167-C52 \\sim C148-C37 with sigma of 0.02 C167-C130 \\sim C148-C89 with sigma of 0.02 C12-C73 \\sim C143-C43 with sigma of 0.02 C74-C1 \\sim C74-C146 with sigma of 0.04 C74-C12 \\sim C74-C143 with sigma of 0.04 C94-C106 \\sim C87-C58 with sigma of 0.04 C94-C167 \\sim C87-C148 with sigma of 0.04 C94-C73 \\sim C87-C43 with sigma of 0.04 C106-C73 \\sim C58-C43 with sigma of 0.04 C1-C3 \\sim C146-C144 with sigma of 0.04 C1-C12 \\sim C146-C143 with sigma of 0.04 C3-C12 \\sim C144-C143 with sigma of 0.04 C3-C124 \\sim C144-C150 with sigma of 0.04 C3-C52 \\sim C144-C37 with sigma of 0.04 C3-C130 \\sim C144-C89 with sigma of 0.04 C167-C73 \\sim C148-C43 with sigma of 0.04 C124-C52 \\sim C150-C37 with sigma of 0.04 C124-C130 \\sim C150-C89 with sigma of 0.04 C52-C130 \\sim C37-C89 with sigma of 0.04 C116-C77 \\sim C91-C153 with sigma of 0.02 C118-C75 \\sim C60-C155 with sigma of 0.02 C118-C77 \\sim C60-C153 with sigma of 0.02 C118-C132 \\sim C60-C157 with sigma of 0.02 C75-C126 \\sim C155-C93 with sigma of 0.02 C132-C81 \\sim C157-C159 with sigma of 0.02 C132-C135 \\sim C157-C95 with sigma of 0.02 C132-C55 \\sim C157-C44 with sigma of 0.02 C127-C116 \\sim C127-C91 with sigma of 0.04 C127-C126 \\sim C127-C93 with sigma of 0.04 C116-C118 \\sim C91-C60 with sigma of 0.04 C116-C126 \\sim C91-C93 with sigma of 0.04 C118-C126 \\sim C60-C93 with sigma of 0.04 C118-C81 \\sim C60-C159 with sigma of 0.04 C118-C135 \\sim C60-C95 with sigma of 0.04 C118-C55 \\sim C60-C44 with sigma of 0.04 C75-C77 \\sim C155-C153 with sigma of 0.04 C75-C132 \\sim C155-C157 with sigma of 0.04 C77-C132 \\sim C153-C157 with sigma of 0.04 C81-C135 \\sim C159-C95 with sigma of 0.04 C81-C55 \\sim C159-C44 with sigma of 0.04 C135-C55 \\sim C95-C44 with sigma of 0.04 C133-C134 \\sim C134-C35 \\sim C35-C133 with sigma of 0.02 C83-C109 \\sim C161-C109 with sigma of 0.02 C83-C151 \\sim C161-C33 with sigma of 0.02 C83-C175 \\sim C161-C62 with sigma of 0.02 C151-C165 \\sim C33-C164 with sigma of 0.02 C165-C22 \\sim C164-C97 with sigma of 0.02 C22-C185 \\sim C97-C162 with sigma of 0.02 C22-C129 \\sim C97-C166 with sigma of 0.02 C175-C185 \\sim C62-C162 with sigma of 0.02 C129-C35 \\sim C166-C168 with sigma of 0.02 C129-C133 \\sim C166-C64 with sigma of 0.02 C129-C134 \\sim C166-C99 with sigma of 0.02 C83-C165 \\sim C161-C164 with sigma of 0.04 C83-C185 \\sim C161-C162 with sigma of 0.04 C109-C151 \\sim C109-C33 with sigma of 0.04 C109-C175 \\sim C109-C62 with sigma of 0.04 C151-C22 \\sim C33-C97 with sigma of 0.04 C151-C175 \\sim C33-C62 with sigma of 0.04 C165-C185 \\sim C164-C162 with sigma of 0.04 C165-C129 \\sim C164-C166 with sigma of 0.04 C22-C175 \\sim C97-C62 with sigma of 0.04 C22-C35 \\sim C97-C168 with sigma of 0.04 C22-C133 \\sim C97-C64 with sigma of 0.04 C22-C134 \\sim C97-C99 with sigma of 0.04 C185-C129 \\sim C162-C166 with sigma of 0.04 C35-C133 \\sim C168-C64 with sigma of 0.04 C35-C134 \\sim C168-C99 with sigma of 0.04 C133-C134 \\sim C64-C99 with sigma of 0.04 C10-C156 \\sim C10-C170 with sigma of 0.02 C156-C114 \\sim C170-C171 with sigma of 0.02 C156-C120 \\sim C170-C101 with sigma of 0.02 C156-C131 \\sim C170-C46 with sigma of 0.02 C10-C114 \\sim C10-C171 with sigma of 0.04 C10-C120 \\sim C10-C101 with sigma of 0.04 C10-C131 \\sim C10-C46 with sigma of 0.04 C114-C120 \\sim C171-C101 with sigma of 0.04 C114-C131 \\sim C171-C46 with sigma of 0.04 C120-C131 \\sim C101-C46 with sigma of 0.04 O1-C9 \\sim O2-C173 with sigma of 0.02 O1-C20 \\sim O2-C103 with sigma of 0.02 O17-C21 \\sim O15-C66 with sigma of 0.02 O17-C179 \\sim O15-C39 with sigma of 0.02 O3-C172 \\sim O9-C105 with sigma of 0.02 O3-C177 \\sim O9-C178 with sigma of 0.02 O11-C163 \\sim O16-C176 with sigma of 0.02 O11-C25 \\sim O16-C180 with sigma of 0.02 O7-C184 \\sim O5-C107 with sigma of 0.02 O7-C40 \\sim O5-C68 with sigma of 0.02 O13-C160 \\sim O18-C174 with sigma of 0.02 O13-C112 \\sim O18-C181 with sigma of 0.02 C9-C177 \\sim C173-C178 with sigma of 0.02 C20-C21 \\sim C103-C66 with sigma of 0.02 C160-C25 \\sim C174-C180 with sigma of 0.02 C163-C179 \\sim C176-C39 with sigma of 0.02 C172-C184 \\sim C105-C107 with sigma of 0.02 C112-C40 \\sim C181-C68 with sigma of 0.02 O1-O17 \\sim O2-O15 with sigma of 0.04 O1-O3 \\sim O2-O9 with sigma of 0.04 O1-O11 \\sim O2-O16 with sigma of 0.04 O1-C59 \\sim O2-C59 with sigma of 0.04 O1-O7 \\sim O2-O5 with sigma of 0.04 O1-O13 \\sim O2-O18 with sigma of 0.04 O1-C76 \\sim O2-C76 with sigma of 0.04 O1-C86 \\sim O2-C86 with sigma of 0.04 O1-C90 \\sim O2-C90 with sigma of 0.04 O1-C26 \\sim O2-C26 with sigma of 0.04 O1-C111 \\sim O2-C111 with sigma of 0.04 O1-C21 \\sim O2-C66 with sigma of 0.04 O1-C177 \\sim O2-C178 with sigma of 0.04 O17-O3 \\sim O15-O9 with sigma of 0.04 O17-O11 \\sim O15-O16 with sigma of 0.04 O17-C59 \\sim O15-C59 with sigma of 0.04 O17-O7 \\sim O15-O5 with sigma of 0.04 O17-O13 \\sim O15-O18 with sigma of 0.04 O17-C76 \\sim O15-C76 with sigma of 0.04 O17-C86 \\sim O15-C86 with sigma of 0.04 O17-C90 \\sim O15-C90 with sigma of 0.04 O17-C26 \\sim O15-C26 with sigma of 0.04 O17-C111 \\sim O15-C111 with sigma of 0.04 O17-C20 \\sim O15-C103 with sigma of 0.04 O17-C163 \\sim O15-C176 with sigma of 0.04 O3-O11 \\sim O9-O16 with sigma of 0.04 O3-C59 \\sim O9-C59 with sigma of 0.04 O3-O7 \\sim O9-O5 with sigma of 0.04 O3-O13 \\sim O9-O18 with sigma of 0.04 O3-C76 \\sim O9-C76 with sigma of 0.04 O3-C86 \\sim O9-C86 with sigma of 0.04 O3-C90 \\sim O9-C90 with sigma of 0.04 O3-C26 \\sim O9-C26 with sigma of 0.04 O3-C111 \\sim O9-C111 with sigma of 0.04 O3-C9 \\sim O9-C173 with sigma of 0.04 O3-C184 \\sim O9-C107 with sigma of 0.04 O11-C59 \\sim O16-C59 with sigma of 0.04 O11-O7 \\sim O16-O5 with sigma of 0.04 O11-O13 \\sim O16-O18 with sigma of 0.04 O11-C76 \\sim O16-C76 with sigma of 0.04 O11-C86 \\sim O16-C86 with sigma of 0.04 O11-C90 \\sim O16-C90 with sigma of 0.04 O11-C26 \\sim O16-C26 with sigma of 0.04 O11-C111 \\sim O16-C111 with sigma of 0.04 O11-C160 \\sim O16-C174 with sigma of 0.04 O11-C179 \\sim O16-C39 with sigma of 0.04 C59-O7 \\sim C59-O5 with sigma of 0.04 C59-O13 \\sim C59-O18 with sigma of 0.04 O7-O13 \\sim O5-O18 with sigma of 0.04 O7-C76 \\sim O5-C76 with sigma of 0.04 O7-C86 \\sim O5-C86 with sigma of 0.04 O7-C90 \\sim O5-C90 with sigma of 0.04 O7-C26 \\sim O5-C26 with sigma of 0.04 O7-C111 \\sim O5-C111 with sigma of 0.04 O7-C172 \\sim O5-C105 with sigma of 0.04 O7-C112 \\sim O5-C181 with sigma of 0.04 O13-C76 \\sim O18-C76 with sigma of 0.04 O13-C86 \\sim O18-C86 with sigma of 0.04 O13-C90 \\sim O18-C90 with sigma of 0.04 O13-C26 \\sim O18-C26 with sigma of 0.04 O13-C111 \\sim O18-C111 with sigma of 0.04 O13-C25 \\sim O18-C180 with sigma of 0.04 O13-C40 \\sim O18-C68 with sigma of 0.04 C9-C20 \\sim C173-C103 with sigma of 0.04 C160-C112 \\sim C174-C181 with sigma of 0.04 C21-C179 \\sim C66-C39 with sigma of 0.04 C163-C25 \\sim C176-C180 with sigma of 0.04 C172-C177 \\sim C105-C178 with sigma of 0.04 C184-C40 \\sim C107-C68 with sigma of 0.04 C125-C154 \\sim C125-C108 with sigma of 0.02 C154-C23 \\sim C108-C182 with sigma of 0.02 C154-C29 \\sim C108-C48 with sigma of 0.02 C154-C110 \\sim C108-C183 with sigma of 0.02 C125-C23 \\sim C125-C182 with sigma of 0.04 C125-C29 \\sim C125-C48 with sigma of 0.04 C125-C110 \\sim C125-C183 with sigma of 0.04 C23-C29 \\sim C182-C48 with sigma of 0.04 C23-C110 \\sim C182-C183 with sigma of 0.04 C29-C110 \\sim C48-C183 with sigma of 0.04 Rb2-O1 \\sim Rb2X-O1 with sigma of 0.02 Rb2-O17 \\sim Rb2X-O17 with sigma of 0.02 Rb2-O3 \\sim Rb2X-O3 with sigma of 0.02 Rb2-O11 \\sim Rb2X-O11 with sigma of 0.02 Rb2-O7 \\sim Rb2X-O7 with sigma of 0.02 Rb2-O13 \\sim Rb2X-O13 with sigma of 0.02 Rb2-O2 \\sim Rb2X-O2 with sigma of 0.02 Rb2-O15 \\sim Rb2X-O15 with sigma of 0.02 Rb2-O9 \\sim Rb2X-O9 with sigma of 0.02 Rb2-O16 \\sim Rb2X-O16 with sigma of 0.02 Rb2-O5 \\sim Rb2X-O5 with sigma of 0.02 Rb2-O18 \\sim Rb2X-O18 with sigma of 0.02 Rb2-H39A \\sim Rb2X-H39A with sigma of 0.02 3. Uiso/Uaniso restraints and constraints C158 \\sim C27 \\sim C69 \\sim C71 \\sim C50 \\sim C122 \\sim C79 \\sim C54 \\sim C80 \\sim C42 \\sim C136 \\sim C82 \\sim C137 \\sim C31 \\sim C138 \\sim C84 \\sim C139 \\sim C56 \\sim C141 \\sim C85: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C94 \\sim C106 \\sim C1 \\sim C3 \\sim C167 \\sim C12 \\sim C73 \\sim C124 \\sim C52 \\sim C130 \\sim C143 \\sim C43 \\sim C144 \\sim C87 \\sim C146 \\sim C58 \\sim C148 \\sim C89 \\sim C150 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C116 \\sim C118 \\sim C75 \\sim C126 \\sim C77 \\sim C132 \\sim C81 \\sim C135 \\sim C55 \\sim C152 \\sim C91 \\sim C153 \\sim C60 \\sim C155 \\sim C93 \\sim C157 \\sim C44 \\sim C159 \\sim C95: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C83 \\sim C151 \\sim C165 \\sim C22 \\sim C175 \\sim C185 \\sim C129 \\sim C35 \\sim C133 \\sim C134 \\sim C161 \\sim C62 \\sim C162 \\sim C97 \\sim C164 \\sim C33 \\sim C166 \\sim C99 \\sim C168 \\sim C64: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C156 \\sim C114 \\sim C120 \\sim C131 \\sim C170 \\sim C101 \\sim C171 \\sim C46: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O1 \\sim O17 \\sim O3 \\sim O11 \\sim O7 \\sim O13 \\sim C9 \\sim C20 \\sim C160 \\sim C21 \\sim C163 \\sim C172 \\sim C177 \\sim C179 \\sim C25 \\sim C184 \\sim C112 \\sim C40 \\sim O2 \\sim O15 \\sim O9 \\sim O16 \\sim O5 \\sim O18 \\sim C173 \\sim C103 \\sim C174 \\sim C66 \\sim C176 \\sim C105 \\sim C178 \\sim C39 \\sim C180 \\sim C107 \\sim C181 \\sim C68: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A C154 \\sim C23 \\sim C29 \\sim C110 \\sim C182 \\sim C108 \\sim C183 \\sim C48: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(Rb2X) = Uanis(Rb2) Uanis(C168) = Uanis(C133) 4. Others Sof(C136)=Sof(C82)=Sof(H82)=Sof(C137)=Sof(H137)=Sof(C31)=Sof(C138)=Sof(H138)= Sof(C84)=Sof(H84)=Sof(C139)=Sof(H13R)=Sof(H13S)=Sof(H13T)=Sof(C56)=Sof(H56A)= Sof(H56B)=Sof(H56C)=Sof(C141)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=1-FVAR(1) Sof(C158)=Sof(C27)=Sof(H27)=Sof(C69)=Sof(H69)=Sof(C71)=Sof(H71)=Sof(C50)= Sof(C122)=Sof(H122)=Sof(C79)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C80)= Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=FVAR(1) Sof(C143)=Sof(H143)=Sof(C43)=Sof(H43)=Sof(C144)=Sof(C87)=Sof(H87)=Sof(C146)= Sof(H146)=Sof(C58)=Sof(C148)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=Sof(C150)= Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(2) Sof(C94)=Sof(H94)=Sof(C106)=Sof(C1)=Sof(H1)=Sof(C3)=Sof(C167)=Sof(C12)= Sof(H12)=Sof(C73)=Sof(H73)=Sof(C124)=Sof(H12F)=Sof(H12G)=Sof(H12H)=Sof(C52)= Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C130)=Sof(H13C)=Sof(H13D)=Sof(H13E)=FVAR(2) Sof(C91)=Sof(H91)=Sof(C153)=Sof(H153)=Sof(C60)=Sof(C155)=Sof(H155)=Sof(C93)= Sof(H93)=Sof(C157)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C159)=Sof(H15D)= Sof(H15E)=Sof(H15F)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(3) Sof(C116)=Sof(H116)=Sof(C118)=Sof(C75)=Sof(H75)=Sof(C126)=Sof(H126)=Sof(C77)= Sof(H77)=Sof(C132)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C135)=Sof(H13O)= Sof(H13P)=Sof(H13Q)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=FVAR(3) Sof(C161)=Sof(C62)=Sof(H62)=Sof(C162)=Sof(H162)=Sof(C97)=Sof(C164)=Sof(H164)= Sof(C33)=Sof(H33)=Sof(C166)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=Sof(C168)= Sof(H16H)=Sof(H16I)=Sof(H16J)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=1-FVAR(4) Sof(C83)=Sof(C151)=Sof(H151)=Sof(C165)=Sof(H165)=Sof(C22)=Sof(C175)=Sof(H175)= Sof(C185)=Sof(H185)=Sof(C129)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C133)= Sof(H13I)=Sof(H13J)=Sof(H13K)=Sof(C134)=Sof(H13L)=Sof(H13M)=Sof(H13N)=FVAR(4) Sof(C170)=Sof(C101)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C171)=Sof(H17G)= Sof(H17H)=Sof(H17I)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=1-FVAR(5) Sof(C156)=Sof(C114)=Sof(H11H)=Sof(H11I)=Sof(H11J)=Sof(C120)=Sof(H12C)= Sof(H12D)=Sof(H12E)=Sof(C131)=Sof(H13F)=Sof(H13G)=Sof(H13H)=FVAR(5) Sof(O2)=Sof(O15)=Sof(O9)=Sof(O16)=Sof(O5)=Sof(O18)=Sof(C173)=Sof(H17J)= Sof(H17K)=Sof(C103)=Sof(H10J)=Sof(H10K)=Sof(C174)=Sof(H17L)=Sof(H17M)=Sof(C66)= Sof(H66A)=Sof(H66B)=Sof(C176)=Sof(H17N)=Sof(H17O)=Sof(C105)=Sof(H10L)= Sof(H10M)=Sof(C178)=Sof(H17P)=Sof(H17Q)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C180)= Sof(H18C)=Sof(H18D)=Sof(C107)=Sof(H10N)=Sof(H10O)=Sof(C181)=Sof(H18E)= Sof(H18F)=Sof(C68)=Sof(H68A)=Sof(H68B)=1-FVAR(6) Sof(O1)=Sof(O17)=Sof(O3)=Sof(O11)=Sof(O7)=Sof(O13)=Sof(C9)=Sof(H9A)=Sof(H9B)= Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(C160)=Sof(H16A)=Sof(H16B)=Sof(C21)=Sof(H21A)= Sof(H21B)=Sof(C163)=Sof(H16C)=Sof(H16D)=Sof(C172)=Sof(H17A)=Sof(H17B)= Sof(C177)=Sof(H17C)=Sof(H17D)=Sof(C179)=Sof(H17E)=Sof(H17F)=Sof(C25)=Sof(H25A)= Sof(H25B)=Sof(C184)=Sof(H18A)=Sof(H18B)=Sof(C112)=Sof(H11F)=Sof(H11G)=Sof(C40)= Sof(H40A)=Sof(H40B)=FVAR(6) Sof(C182)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C108)=Sof(C183)=Sof(H18J)= Sof(H18K)=Sof(H18L)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=1-FVAR(7) Sof(C154)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C29)=Sof(H29A)=Sof(H29B)= Sof(H29C)=Sof(C110)=Sof(H11C)=Sof(H11D)=Sof(H11E)=FVAR(7) Sof(Rb2X)=1-FVAR(8) Sof(Rb2)=FVAR(8) 5.a Secondary CH2 refined with riding coordinates: C28(H28A,H28B), C7(H7A,H7B), C92(H92A,H92B), C96(H96A,H96B), C100(H10A,H10B), C102(H10C,H10D), C104(H10E,H10F), C115(H11A,H11B), C121(H12A,H12B), C8(H8A, H8B), C9(H9A,H9B), C13(H13A,H13B), C142(H14D,H14E), C20(H20A,H20B), C160(H16A, H16B), C21(H21A,H21B), C163(H16C,H16D), C172(H17A,H17B), C177(H17C,H17D), C179(H17E,H17F), C25(H25A,H25B), C184(H18A,H18B), C112(H11F,H11G), C40(H40A, H40B), C173(H17J,H17K), C103(H10J,H10K), C174(H17L,H17M), C66(H66A,H66B), C176(H17N,H17O), C105(H10L,H10M), C178(H17P,H17Q), C39(H39A,H39B), C180(H18C, H18D), C107(H10N,H10O), C181(H18E,H18F), C68(H68A,H68B) 5.b Me refined with riding coordinates: C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C110(H11C,H11D,H11E) 5.c Aromatic/amide H refined with riding coordinates: C34(H34), C17(H17), C19(H19), C47(H47), C61(H61), C65(H65), C14(H14), C88(H88), C90(H90), C94(H94), C111(H111), C117(H117), C123(H123), C1(H1), C18(H18), C11(H11), C151(H151), C165(H165), C175(H175), C27(H27), C185(H185), C69(H69), C12(H12), C71(H71), C116(H116), C73(H73), C122(H122), C75(H75), C126(H126), C77(H77), C82(H82), C137(H137), C138(H138), C84(H84), C143(H143), C43(H43), C87(H87), C146(H146), C91(H91), C153(H153), C155(H155), C93(H93), C62(H62), C162(H162), C164(H164), C33(H33) 5.d Idealised Me refined as rotating group: C6(H6A,H6B,H6C), C140(H14A,H14B,H14C), C145(H14F,H14G,H14H), C147(H14I,H14J, H14K), C149(H14L,H14M,H14N), C169(H16E,H16F,H16G), C114(H11H,H11I,H11J), C120(H12C,H12D,H12E), C124(H12F,H12G,H12H), C52(H52A,H52B,H52C), C35(H35A,H35B, H35C), C130(H13C,H13D,H13E), C131(H13F,H13G,H13H), C54(H54A,H54B,H54C), C80(H80A,H80B,H80C), C133(H13I,H13J,H13K), C42(H42A,H42B,H42C), C134(H13L,H13M, H13N), C81(H81A,H81B,H81C), C135(H13O,H13P,H13Q), C55(H55A,H55B,H55C), C139(H13R,H13S,H13T), C56(H56A,H56B,H56C), C85(H85A,H85B,H85C), C89(H89A,H89B, H89C), C150(H15A,H15B,H15C), C37(H37A,H37B,H37C), C44(H44A,H44B,H44C), C159(H15D,H15E,H15F), C95(H95A,H95B,H95C), C99(H99A,H99B,H99C), C168(H16H,H16I, H16J), C64(H64A,H64B,H64C), C101(H10G,H10H,H10I), C171(H17G,H17H,H17I), C46(H46A,H46B,H46C), C182(H18G,H18H,H18I), C183(H18J,H18K,H18L), C48(H48A,H48B, H48C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 19_a.res in I4(1)/a 19.res created by SHELXL-2019/3 at 15:21:32 on 13-Dec-2023 REM Old TITL 19 in I4(1)/a REM SHELXT solution in I4(1)/a: R1 0.278, Rweak 0.013, Alpha 0.064 REM 0.514 for 251 systematic absences, Orientation as input REM Formula found by SHELXT: C115 O14 Rb2 CELL 1.54178 27.4995 27.4995 70.8136 90 90 90 ZERR 16 0.0001 0.0001 0.0005 0 0 0 LATT 2 SYMM 0.5-X,-Y,0.5+Z SYMM 0.75-Y,0.25+X,0.25+Z SYMM 0.75+Y,0.75-X,0.75+Z SFAC C H O Rb UNIT 2176 2720 232 32 DFIX 1.54 C54 C79 C80 C79 C79 C42 SADI C128 C158 C128 C136 SADI C158 C27 C136 C84 SADI C158 C69 C136 C82 SADI C27 C71 C84 C138 SADI C69 C122 C82 C137 SADI C71 C50 C138 C31 SADI C50 C122 C31 C137 SADI C50 C79 C31 C141 SADI C79 C54 C141 C85 SADI C79 C80 C141 C139 SADI C79 C42 C141 C56 SADI 0.04 C128 C27 C128 C84 SADI 0.04 C128 C69 C128 C82 SADI 0.04 C158 C71 C136 C138 SADI 0.04 C158 C122 C136 C137 SADI 0.04 C27 C69 C84 C82 SADI 0.04 C27 C50 C84 C31 SADI 0.04 C69 C50 C82 C31 SADI 0.04 C71 C122 C138 C137 SADI 0.04 C71 C79 C138 C141 SADI 0.04 C50 C54 C31 C85 SADI 0.04 C50 C80 C31 C139 SADI 0.04 C50 C42 C31 C56 SADI 0.04 C122 C79 C137 C141 SADI 0.04 C54 C80 C85 C139 SADI 0.04 C54 C42 C85 C56 SADI 0.04 C80 C42 C139 C56 SIMU 0.01 0.02 2 C158 C27 C69 C71 C50 C122 C79 C54 C80 C42 C136 C82 C137 = C31 C138 C84 C139 C56 C141 C85 SADI C74 C106 C74 C58 SADI C94 C1 C87 C146 SADI C94 C3 C87 C144 SADI C106 C1 C58 C146 SADI C106 C12 C58 C143 SADI C3 C167 C144 C148 SADI C3 C73 C144 C43 SADI C167 C124 C148 C150 SADI C167 C52 C148 C37 SADI C167 C130 C148 C89 SADI C12 C73 C143 C43 SADI 0.04 C74 C1 C74 C146 SADI 0.04 C74 C12 C74 C143 SADI 0.04 C94 C106 C87 C58 SADI 0.04 C94 C167 C87 C148 SADI 0.04 C94 C73 C87 C43 SADI 0.04 C106 C73 C58 C43 SADI 0.04 C1 C3 C146 C144 SADI 0.04 C1 C12 C146 C143 SADI 0.04 C3 C12 C144 C143 SADI 0.04 C3 C124 C144 C150 SADI 0.04 C3 C52 C144 C37 SADI 0.04 C3 C130 C144 C89 SADI 0.04 C167 C73 C148 C43 SADI 0.04 C124 C52 C150 C37 SADI 0.04 C124 C130 C150 C89 SADI 0.04 C52 C130 C37 C89 DFIX 1.54 C52 C167 C148 C37 C148 C150 C124 C167 C89 C148 C130 C167 SIMU 0.01 0.02 2 C94 C106 C1 C3 C167 C12 C73 C124 C52 C130 C143 C43 C144 = C87 C146 C58 C148 C89 C150 C37 DFIX 1.54 C135 C132 C132 C55 C81 C132 SADI C116 C77 C91 C153 SADI C118 C75 C60 C155 SADI C118 C77 C60 C153 SADI C118 C132 C60 C157 SADI C75 C126 C155 C93 SADI C132 C81 C157 C159 SADI C132 C135 C157 C95 SADI C132 C55 C157 C44 SADI 0.04 C127 C116 C127 C91 SADI 0.04 C127 C126 C127 C93 SADI 0.04 C116 C118 C91 C60 SADI 0.04 C116 C126 C91 C93 SADI 0.04 C118 C126 C60 C93 SADI 0.04 C118 C81 C60 C159 SADI 0.04 C118 C135 C60 C95 SADI 0.04 C118 C55 C60 C44 SADI 0.04 C75 C77 C155 C153 SADI 0.04 C75 C132 C155 C157 SADI 0.04 C77 C132 C153 C157 SADI 0.04 C81 C135 C159 C95 SADI 0.04 C81 C55 C159 C44 SADI 0.04 C135 C55 C95 C44 SIMU 0.01 0.02 2 C116 C118 C75 C126 C77 C132 C81 C135 C55 C152 C91 C153 C60 = C155 C93 C157 C44 C159 C95 SADI C133 C134 C134 C35 C35 C133 DFIX 1.54 C129 C35 C129 C133 C134 C129 SADI C83 C109 C161 C109 SADI C83 C151 C161 C33 SADI C83 C175 C161 C62 SADI C151 C165 C33 C164 SADI C165 C22 C164 C97 SADI C22 C185 C97 C162 SADI C22 C129 C97 C166 SADI C175 C185 C62 C162 SADI C129 C35 C166 C168 SADI C129 C133 C166 C64 SADI C129 C134 C166 C99 SADI 0.04 C83 C165 C161 C164 SADI 0.04 C83 C185 C161 C162 SADI 0.04 C109 C151 C109 C33 SADI 0.04 C109 C175 C109 C62 SADI 0.04 C151 C22 C33 C97 SADI 0.04 C151 C175 C33 C62 SADI 0.04 C165 C185 C164 C162 SADI 0.04 C165 C129 C164 C166 SADI 0.04 C22 C175 C97 C62 SADI 0.04 C22 C35 C97 C168 SADI 0.04 C22 C133 C97 C64 SADI 0.04 C22 C134 C97 C99 SADI 0.04 C185 C129 C162 C166 SADI 0.04 C35 C133 C168 C64 SADI 0.04 C35 C134 C168 C99 SADI 0.04 C133 C134 C64 C99 SIMU 0.01 0.02 2 C83 C151 C165 C22 C175 C185 C129 C35 C133 C134 C161 C62 = C162 C97 C164 C33 C166 C99 C168 C64 DFIX 1.54 C129 C133 C166 C64 C166 C99 C168 C166 C129 C35 C134 C129 SADI C10 C156 C10 C170 SADI C156 C114 C170 C171 SADI C156 C120 C170 C101 SADI C156 C131 C170 C46 SADI 0.04 C10 C114 C10 C171 SADI 0.04 C10 C120 C10 C101 SADI 0.04 C10 C131 C10 C46 SADI 0.04 C114 C120 C171 C101 SADI 0.04 C114 C131 C171 C46 SADI 0.04 C120 C131 C101 C46 SIMU 0.01 0.02 2 C156 C114 C120 C131 C170 C101 C171 C46 SADI O1 C9 O2 C173 SADI O1 C20 O2 C103 SADI O17 C21 O15 C66 SADI O17 C179 O15 C39 SADI O3 C172 O9 C105 SADI O3 C177 O9 C178 SADI O11 C163 O16 C176 SADI O11 C25 O16 C180 SADI O7 C184 O5 C107 SADI O7 C40 O5 C68 SADI O13 C160 O18 C174 SADI O13 C112 O18 C181 SADI C9 C177 C173 C178 SADI C20 C21 C103 C66 SADI C160 C25 C174 C180 SADI C163 C179 C176 C39 SADI C172 C184 C105 C107 SADI C112 C40 C181 C68 SADI 0.04 O1 O17 O2 O15 SADI 0.04 O1 O3 O2 O9 SADI 0.04 O1 O11 O2 O16 SADI 0.04 O1 C59 O2 C59 SADI 0.04 O1 O7 O2 O5 SADI 0.04 O1 O13 O2 O18 SADI 0.04 O1 C76 O2 C76 SADI 0.04 O1 C86 O2 C86 SADI 0.04 O1 C90 O2 C90 SADI 0.04 O1 C26 O2 C26 SADI 0.04 O1 C111 O2 C111 SADI 0.04 O1 C21 O2 C66 SADI 0.04 O1 C177 O2 C178 SADI 0.04 O17 O3 O15 O9 SADI 0.04 O17 O11 O15 O16 SADI 0.04 O17 C59 O15 C59 SADI 0.04 O17 O7 O15 O5 SADI 0.04 O17 O13 O15 O18 SADI 0.04 O17 C76 O15 C76 SADI 0.04 O17 C86 O15 C86 SADI 0.04 O17 C90 O15 C90 SADI 0.04 O17 C26 O15 C26 SADI 0.04 O17 C111 O15 C111 SADI 0.04 O17 C20 O15 C103 SADI 0.04 O17 C163 O15 C176 SADI 0.04 O3 O11 O9 O16 SADI 0.04 O3 C59 O9 C59 SADI 0.04 O3 O7 O9 O5 SADI 0.04 O3 O13 O9 O18 SADI 0.04 O3 C76 O9 C76 SADI 0.04 O3 C86 O9 C86 SADI 0.04 O3 C90 O9 C90 SADI 0.04 O3 C26 O9 C26 SADI 0.04 O3 C111 O9 C111 SADI 0.04 O3 C9 O9 C173 SADI 0.04 O3 C184 O9 C107 SADI 0.04 O11 C59 O16 C59 SADI 0.04 O11 O7 O16 O5 SADI 0.04 O11 O13 O16 O18 SADI 0.04 O11 C76 O16 C76 SADI 0.04 O11 C86 O16 C86 SADI 0.04 O11 C90 O16 C90 SADI 0.04 O11 C26 O16 C26 SADI 0.04 O11 C111 O16 C111 SADI 0.04 O11 C160 O16 C174 SADI 0.04 O11 C179 O16 C39 SADI 0.04 C59 O7 C59 O5 SADI 0.04 C59 O13 C59 O18 SADI 0.04 O7 O13 O5 O18 SADI 0.04 O7 C76 O5 C76 SADI 0.04 O7 C86 O5 C86 SADI 0.04 O7 C90 O5 C90 SADI 0.04 O7 C26 O5 C26 SADI 0.04 O7 C111 O5 C111 SADI 0.04 O7 C172 O5 C105 SADI 0.04 O7 C112 O5 C181 SADI 0.04 O13 C76 O18 C76 SADI 0.04 O13 C86 O18 C86 SADI 0.04 O13 C90 O18 C90 SADI 0.04 O13 C26 O18 C26 SADI 0.04 O13 C111 O18 C111 SADI 0.04 O13 C25 O18 C180 SADI 0.04 O13 C40 O18 C68 SADI 0.04 C9 C20 C173 C103 SADI 0.04 C160 C112 C174 C181 SADI 0.04 C21 C179 C66 C39 SADI 0.04 C163 C25 C176 C180 SADI 0.04 C172 C177 C105 C178 SADI 0.04 C184 C40 C107 C68 SIMU 0.01 0.02 2 O1 O17 O3 O11 O7 O13 C9 C20 C160 C21 C163 C172 C177 C179 = C25 C184 C112 C40 O2 O15 O9 O16 O5 O18 C173 C103 C174 C66 C176 C105 C178 = C39 C180 C107 C181 C68 SADI C125 C154 C125 C108 SADI C154 C23 C108 C182 SADI C154 C29 C108 C48 SADI C154 C110 C108 C183 SADI 0.04 C125 C23 C125 C182 SADI 0.04 C125 C29 C125 C48 SADI 0.04 C125 C110 C125 C183 SADI 0.04 C23 C29 C182 C48 SADI 0.04 C23 C110 C182 C183 SADI 0.04 C29 C110 C48 C183 SIMU 0.01 0.02 2 C154 C23 C29 C110 C182 C108 C183 C48 SADI Rb2 O1 Rb2X O1 SADI Rb2 O17 Rb2X O17 SADI Rb2 O3 Rb2X O3 SADI Rb2 O11 Rb2X O11 SADI Rb2 O7 Rb2X O7 SADI Rb2 O13 Rb2X O13 SADI Rb2 O2 Rb2X O2 SADI Rb2 O15 Rb2X O15 SADI Rb2 O9 Rb2X O9 SADI Rb2 O16 Rb2X O16 SADI Rb2 O5 Rb2X O5 SADI Rb2 O18 Rb2X O18 SADI Rb2 H39a Rb2X H39a EADP Rb2X Rb2 EADP C168 C133 DFIX 1.54 C141 C139 C85 C141 C56 C141 C80 C79 C79 C54 C79 C42 L.S. 36 PLAN 68 SIZE 0.03 0.09 0.16 TEMP -173.0(10) CONF FREE Rb2 C179 FREE Rb2 C21 FREE Rb2X C103 FREE Rb2X C66 FREE Rb2X C39 FREE Rb2X C176 FREE Rb2X C180 FREE Rb2X H39a FREE Rb2X H66b list 4 ABIN BOND $H fmap 2 53 acta OMIT -2 3 1 OMIT -2 3 3 OMIT -2 4 4 OMIT -1 2 3 OMIT -1 2 5 OMIT -1 2 9 OMIT -1 3 2 OMIT -1 3 4 OMIT -1 3 8 OMIT -1 4 1 OMIT 0 1 3 OMIT 0 2 2 OMIT 0 2 4 OMIT 0 3 1 OMIT 0 3 3 OMIT 0 3 9 OMIT 0 4 2 OMIT 1 1 6 OMIT 1 2 3 OMIT 1 2 5 OMIT 1 2 11 OMIT 1 3 2 OMIT 1 3 4 OMIT 1 3 6 OMIT 1 3 8 OMIT 1 4 1 OMIT 2 2 0 OMIT 2 2 4 OMIT 2 3 5 OMIT 3 3 12 REM REM REM WGHT 0.077100 35.877598 FVAR 0.07035 0.63983 0.52996 0.65372 0.66474 0.30265 0.70442 FVAR 0.08507 0.95950 RB1 4 0.123269 0.614806 0.399139 11.00000 0.05034 0.04595 = 0.05314 0.00833 0.00571 -0.00138 PART 1 RB2 4 0.109671 0.443122 0.452650 91.00000 0.10603 0.04900 = 0.05062 0.01138 0.01934 0.00856 PART 0 O4 3 0.220050 0.654467 0.403968 11.00000 0.05581 0.06645 = 0.05558 0.00225 0.00445 -0.00844 O6 3 0.100516 0.589605 0.359510 11.00000 0.05811 0.06426 = 0.05099 0.01280 0.00052 -0.00836 O8 3 0.196334 0.616980 0.368122 11.00000 0.05650 0.07589 = 0.05616 0.00372 0.00884 -0.00898 O10 3 0.025770 0.634823 0.379563 11.00000 0.05696 0.05187 = 0.07245 0.01103 -0.00071 -0.00223 O12 3 0.144869 0.700985 0.424518 11.00000 0.06303 0.05640 = 0.05992 0.01210 0.00213 0.00305 O14 3 0.046870 0.669939 0.415816 11.00000 0.06247 0.05225 = 0.07542 0.00634 0.00998 0.00769 PART 1 O1 3 0.062605 0.457485 0.489107 71.00000 0.08434 0.07329 = 0.04306 0.01070 0.00423 0.01302 O17 3 0.010895 0.397920 0.462824 71.00000 0.08714 0.05282 = 0.06137 0.01084 -0.00625 0.02106 O3 3 0.164731 0.448647 0.488756 71.00000 0.08464 0.05969 = 0.07480 0.01511 0.01024 0.00713 PART 0 C30 1 0.026694 0.454231 0.383224 11.00000 0.06670 0.04415 = 0.04957 0.01181 0.00346 0.00883 C32 1 0.005166 0.471737 0.400849 11.00000 0.06490 0.04244 = 0.04683 0.01224 0.00362 0.00685 C34 1 0.076184 0.589827 0.468316 11.00000 0.05812 0.05241 = 0.04576 0.01046 0.00671 0.00603 AFIX 43 H34 2 0.074274 0.606045 0.480138 11.00000 -1.20000 AFIX 0 C36 1 0.001058 0.526834 0.428879 11.00000 0.05667 0.04163 = 0.04664 0.01299 0.00697 0.00544 C38 1 -0.050085 0.519486 0.429655 11.00000 0.05670 0.04777 = 0.04577 0.01296 0.00244 0.00723 C24 1 0.123201 0.581011 0.460042 11.00000 0.05381 0.04844 = 0.05144 0.01201 0.00629 0.00493 C41 1 -0.042577 0.456082 0.405235 11.00000 0.05927 0.04616 = 0.04791 0.01379 -0.00081 0.00464 C17 1 0.033894 0.575338 0.459524 11.00000 0.05365 0.05053 = 0.04604 0.01145 0.00622 0.00776 AFIX 43 H17 2 0.003659 0.581384 0.465574 11.00000 -1.20000 AFIX 0 C19 1 0.064575 0.479848 0.374393 11.00000 0.07236 0.04529 = 0.05059 0.00963 0.00956 0.00759 AFIX 43 H19 2 0.077160 0.508216 0.380286 11.00000 -1.20000 AFIX 0 C45 1 -0.083200 0.550934 0.440067 11.00000 0.05730 0.05521 = 0.04280 0.01274 0.00049 0.01009 C47 1 -0.070615 0.599289 0.444635 11.00000 0.05492 0.05461 = 0.04575 0.01046 0.00066 0.00887 AFIX 43 H47 2 -0.039033 0.610761 0.441519 11.00000 -1.20000 AFIX 0 C49 1 0.029570 0.503203 0.413709 11.00000 0.05996 0.04132 = 0.04908 0.01208 0.00681 0.00516 PART 1 O11 3 0.055292 0.377824 0.427352 71.00000 0.12964 0.05690 = 0.06189 0.00602 -0.00691 0.03057 PART 0 C51 1 0.173894 0.589640 0.463918 11.00000 0.05755 0.05565 = 0.05261 0.01227 0.00606 0.00689 C53 1 -0.062740 0.414131 0.395833 11.00000 0.06722 0.04659 = 0.05093 0.01294 -0.00487 0.00647 C4 1 0.034091 0.551205 0.441366 11.00000 0.05525 0.04390 = 0.04959 0.01129 0.00733 0.00503 C16 1 -0.118746 0.463491 0.423888 11.00000 0.05489 0.05433 = 0.05284 0.01643 -0.00213 0.00555 C57 1 -0.070328 0.480268 0.419473 11.00000 0.05668 0.04809 = 0.04876 0.01528 -0.00034 0.00641 C59 1 0.122920 0.556060 0.442733 11.00000 0.05456 0.04046 = 0.05646 0.01164 0.01137 0.00260 C61 1 0.084010 0.464929 0.357387 11.00000 0.08486 0.05017 = 0.05764 0.01048 0.02049 0.00662 AFIX 43 H61 2 0.109753 0.483098 0.351887 11.00000 -1.20000 AFIX 0 C63 1 -0.107894 0.394192 0.401727 11.00000 0.06337 0.05073 = 0.05993 0.01561 -0.00782 0.00192 C65 1 -0.102586 0.630332 0.453448 11.00000 0.06196 0.05718 = 0.04707 0.00837 0.00064 0.01420 AFIX 43 H65 2 -0.092744 0.662671 0.456214 11.00000 -1.20000 AFIX 0 PART 1 O7 3 0.209018 0.415148 0.454780 71.00000 0.10254 0.07142 = 0.09204 0.01581 0.03302 0.01136 O13 3 0.154077 0.364292 0.427056 71.00000 0.12916 0.05937 = 0.07483 0.01069 0.02818 0.00918 PART 0 C67 1 0.007001 0.413972 0.373672 11.00000 0.07489 0.04549 = 0.04972 0.00909 0.00250 0.00932 C28 1 0.229113 0.691039 0.417574 11.00000 0.05988 0.05887 = 0.06982 0.00001 -0.01043 0.00202 AFIX 23 H28A 2 0.228268 0.723492 0.411531 11.00000 -1.20000 H28B 2 0.261671 0.686304 0.423250 11.00000 -1.20000 AFIX 0 C70 1 -0.131270 0.535792 0.444008 11.00000 0.05557 0.06185 = 0.04469 0.01392 -0.00006 0.00931 C72 1 0.202599 0.566784 0.448890 11.00000 0.05395 0.05183 = 0.05872 0.01143 0.00988 0.00514 C74 1 0.197485 0.617277 0.477876 11.00000 0.05765 0.07538 = 0.05168 0.00983 0.00009 0.00885 C76 1 0.169844 0.544959 0.435632 11.00000 0.05441 0.04654 = 0.06025 0.00900 0.01089 0.00402 C78 1 -0.137474 0.420159 0.415548 11.00000 0.06258 0.05270 = 0.06189 0.01595 -0.00210 0.00441 C2 1 -0.148117 0.489214 0.437148 11.00000 0.05711 0.06095 = 0.05430 0.01835 0.00163 0.00831 C5 1 -0.036472 0.390295 0.381228 11.00000 0.07191 0.04787 = 0.05239 0.01199 -0.00559 0.00481 C7 1 0.106064 0.697897 0.437852 11.00000 0.07921 0.05637 = 0.06242 0.00683 0.01039 0.00543 AFIX 23 H7A 2 0.111309 0.721640 0.448162 11.00000 -1.20000 H7B 2 0.105062 0.664910 0.443439 11.00000 -1.20000 AFIX 0 PART 1 C83 1 0.283283 0.547914 0.433574 51.00000 0.05141 0.05610 = 0.07379 0.00948 0.01400 0.00479 PART 0 C14 1 -0.122958 0.349482 0.394085 11.00000 0.06734 0.05347 = 0.06981 0.01254 -0.00829 -0.00251 AFIX 43 H14 2 -0.152537 0.335544 0.398414 11.00000 -1.20000 AFIX 0 C86 1 0.080448 0.542652 0.433614 11.00000 0.05708 0.03960 = 0.05251 0.01193 0.00990 0.00340 C88 1 -0.162865 0.568430 0.453399 11.00000 0.05407 0.06912 = 0.04913 0.01367 0.00221 0.01199 AFIX 43 H88 2 -0.194771 0.557596 0.456357 11.00000 -1.20000 AFIX 0 C90 1 0.170365 0.516227 0.418704 11.00000 0.05883 0.04522 = 0.06310 0.00919 0.01641 0.00873 AFIX 43 H90 2 0.200752 0.507484 0.413300 11.00000 -1.20000 AFIX 0 C92 1 0.138227 0.589462 0.345949 11.00000 0.07531 0.07050 = 0.04723 0.00754 0.00918 -0.01564 AFIX 23 H92A 2 0.140280 0.621638 0.339730 11.00000 -1.20000 H92B 2 0.131543 0.564653 0.336157 11.00000 -1.20000 AFIX 0 PART 1 C94 1 0.155312 0.649026 0.527057 31.00000 0.07145 0.06098 = 0.04564 -0.00226 -0.00961 -0.01348 AFIX 43 H94 2 0.160922 0.638105 0.539597 31.00000 -1.20000 AFIX 0 PART 0 C96 1 0.185051 0.578225 0.355710 11.00000 0.06730 0.07576 = 0.05463 -0.00055 0.01698 -0.01245 AFIX 23 H96A 2 0.181983 0.547514 0.362907 11.00000 -1.20000 H96B 2 0.211362 0.574242 0.346294 11.00000 -1.20000 AFIX 0 C98 1 -0.150031 0.614789 0.458469 11.00000 0.06046 0.06860 = 0.04635 0.01324 0.00494 0.01777 C100 1 -0.008844 0.634133 0.394471 11.00000 0.05376 0.05683 = 0.09171 0.01419 0.00830 0.00164 AFIX 23 H10A 2 -0.006212 0.603325 0.401632 11.00000 -1.20000 H10B 2 -0.042175 0.636549 0.389272 11.00000 -1.20000 AFIX 0 C102 1 0.059088 0.708475 0.428060 11.00000 0.07100 0.05267 = 0.08274 0.00579 0.01412 0.00467 AFIX 23 H10C 2 0.032988 0.712866 0.437538 11.00000 -1.20000 H10D 2 0.062082 0.739014 0.420749 11.00000 -1.20000 AFIX 0 C104 1 0.001078 0.675843 0.407025 11.00000 0.05472 0.05935 = 0.08552 0.01310 0.01070 0.00852 AFIX 23 H10E 2 0.000852 0.706337 0.399595 11.00000 -1.20000 H10F 2 -0.024644 0.678132 0.416766 11.00000 -1.20000 AFIX 0 PART 1 C106 1 0.167982 0.636618 0.493815 31.00000 0.05524 0.05137 = 0.05586 0.00125 -0.00212 -0.00143 PART 0 C26 1 0.080219 0.514363 0.416894 11.00000 0.05970 0.04018 = 0.05220 0.00861 0.01196 0.00453 C109 1 0.253722 0.571935 0.448945 11.00000 0.05718 0.05953 = 0.06748 0.00972 0.00867 0.00527 C111 1 0.127881 0.500832 0.409992 11.00000 0.06213 0.04215 = 0.05776 0.00565 0.01401 0.00403 AFIX 43 H111 2 0.130149 0.480715 0.399121 11.00000 -1.20000 AFIX 0 C113 1 -0.184666 0.650067 0.468435 11.00000 0.06923 0.07747 = 0.05791 0.01056 0.01014 0.02294 C115 1 0.190736 0.687827 0.432533 11.00000 0.07805 0.05727 = 0.05763 -0.00046 -0.00864 0.01336 AFIX 23 H11A 2 0.189161 0.654271 0.437559 11.00000 -1.20000 H11B 2 0.198764 0.710051 0.443080 11.00000 -1.20000 AFIX 0 C117 1 -0.194043 0.470340 0.441941 11.00000 0.05495 0.07291 = 0.07020 0.01506 0.00516 0.00644 AFIX 43 H117 2 -0.212834 0.486969 0.451162 11.00000 -1.20000 AFIX 0 C119 1 -0.096233 0.324904 0.380443 11.00000 0.07473 0.05428 = 0.06381 0.01066 -0.01189 0.00085 C121 1 0.253065 0.655102 0.388500 11.00000 0.05098 0.07783 = 0.06430 0.00922 0.00766 -0.01034 AFIX 23 H12A 2 0.286965 0.654076 0.393189 11.00000 -1.20000 H12B 2 0.248732 0.685296 0.381075 11.00000 -1.20000 AFIX 0 C123 1 -0.053854 0.346287 0.374004 11.00000 0.08090 0.05043 = 0.05726 0.00757 -0.00465 0.00750 AFIX 43 H123 2 -0.035896 0.330503 0.364320 11.00000 -1.20000 AFIX 0 C125 1 0.066625 0.423739 0.348120 11.00000 0.10578 0.05076 = 0.05574 0.00750 0.01911 0.00750 C127 1 0.275680 0.601478 0.462517 11.00000 0.05355 0.07745 = 0.07079 0.00874 0.00298 0.00323 C128 1 0.247647 0.624604 0.476757 11.00000 0.05937 0.08857 = 0.05992 0.00255 -0.00269 0.00734 PART 1 C1 1 0.174214 0.621939 0.512239 31.00000 0.05777 0.05237 = 0.04981 -0.00079 -0.01180 -0.00637 AFIX 43 H1 2 0.191677 0.592896 0.514845 31.00000 -1.20000 AFIX 0 C3 1 0.128418 0.691601 0.524409 31.00000 0.08864 0.06713 = 0.05085 0.00408 0.00683 0.00211 PART 0 C6 1 -0.233054 0.625935 0.473654 11.00000 0.07537 0.08821 = 0.06549 0.01425 0.01971 0.02506 AFIX 137 H6A 2 -0.226975 0.598583 0.482206 11.00000 -1.50000 H6B 2 -0.249023 0.614061 0.462173 11.00000 -1.50000 H6C 2 -0.254114 0.649726 0.479922 11.00000 -1.50000 AFIX 0 C10 1 -0.213030 0.428913 0.433897 11.00000 0.05802 0.07126 = 0.09400 0.01630 0.00534 0.00052 C18 1 0.028060 0.399629 0.356434 11.00000 0.09899 0.04477 = 0.05654 0.00718 0.00741 0.00182 AFIX 43 H18 2 0.015097 0.371940 0.350188 11.00000 -1.20000 AFIX 0 C8 1 0.243143 0.611908 0.376435 11.00000 0.05287 0.08191 = 0.06170 0.00467 0.01460 -0.00739 AFIX 23 H8A 2 0.268171 0.609334 0.366436 11.00000 -1.20000 H8B 2 0.244312 0.581954 0.384177 11.00000 -1.20000 AFIX 0 PART 1 C9 1 0.091283 0.466152 0.505258 71.00000 0.08911 0.06615 = 0.04173 0.00717 -0.00100 0.01537 AFIX 23 H9A 2 0.095733 0.435519 0.512396 71.00000 -1.20000 H9B 2 0.074824 0.489910 0.513594 71.00000 -1.20000 AFIX 0 PART 0 C11 1 -0.184043 0.404799 0.420625 11.00000 0.06275 0.06126 = 0.08716 0.01479 -0.00390 -0.00159 AFIX 43 H11 2 -0.196748 0.376452 0.414756 11.00000 -1.20000 AFIX 0 C13 1 0.016066 0.598316 0.365973 11.00000 0.05680 0.05602 = 0.07643 0.00848 -0.01104 -0.00403 AFIX 23 H13A 2 -0.016179 0.603928 0.360151 11.00000 -1.20000 H13B 2 0.015751 0.565954 0.372096 11.00000 -1.20000 AFIX 0 C140 1 -0.161316 0.668636 0.486561 11.00000 0.09100 0.09167 = 0.07561 -0.01385 0.01047 0.02995 AFIX 137 H14A 2 -0.154834 0.641182 0.495017 11.00000 -1.50000 H14B 2 -0.183403 0.691555 0.492785 11.00000 -1.50000 H14C 2 -0.130692 0.685117 0.483540 11.00000 -1.50000 AFIX 0 C142 1 0.054630 0.600005 0.351237 11.00000 0.07067 0.06272 = 0.06282 0.01307 -0.01589 -0.00759 AFIX 23 H14D 2 0.047428 0.575871 0.341247 11.00000 -1.20000 H14E 2 0.055377 0.632670 0.345366 11.00000 -1.20000 AFIX 0 C15 1 -0.112231 0.275565 0.372284 11.00000 0.08002 0.06055 = 0.08102 0.00026 -0.01212 -0.00454 C145 1 -0.071319 0.238716 0.374387 11.00000 0.10465 0.05311 = 0.12067 -0.00192 -0.01347 -0.00381 AFIX 137 H14F 2 -0.060840 0.237517 0.387606 11.00000 -1.50000 H14G 2 -0.043849 0.248358 0.366406 11.00000 -1.50000 H14H 2 -0.082915 0.206536 0.370504 11.00000 -1.50000 AFIX 0 C147 1 -0.195641 0.692513 0.455084 11.00000 0.08004 0.07766 = 0.08566 0.02157 0.02306 0.02946 AFIX 137 H14I 2 -0.218469 0.714923 0.461183 11.00000 -1.50000 H14J 2 -0.210076 0.680004 0.443400 11.00000 -1.50000 H14K 2 -0.165399 0.709761 0.452128 11.00000 -1.50000 AFIX 0 C149 1 -0.157077 0.254868 0.382371 11.00000 0.09995 0.06193 = 0.09607 0.00233 -0.00613 -0.01323 AFIX 137 H14L 2 -0.165961 0.223643 0.376662 11.00000 -1.50000 H14M 2 -0.184262 0.277683 0.381114 11.00000 -1.50000 H14N 2 -0.149647 0.250062 0.395776 11.00000 -1.50000 AFIX 0 PART 1 C151 1 0.281991 0.496210 0.431927 51.00000 0.05439 0.06025 = 0.07352 0.00649 0.01545 -0.00011 AFIX 43 H151 2 0.261484 0.477990 0.440081 51.00000 -1.20000 AFIX 0 C20 1 0.017293 0.435737 0.493172 71.00000 0.08858 0.07351 = 0.05310 0.01692 0.01179 0.01610 AFIX 23 H20A 2 -0.000531 0.455701 0.502523 71.00000 -1.20000 H20B 2 0.022449 0.403016 0.498648 71.00000 -1.20000 AFIX 0 C154 1 0.082077 0.404582 0.328772 81.00000 0.17000 0.07030 = 0.07493 -0.00642 0.04950 -0.01280 C156 1 -0.265479 0.411740 0.435822 61.00000 0.05798 0.10824 = 0.12473 0.00367 0.00368 -0.01636 C158 1 0.272023 0.653871 0.490753 21.00000 0.05661 0.07594 = 0.06182 0.00041 -0.00363 -0.00561 C160 1 0.126768 0.365995 0.409954 71.00000 0.14266 0.04901 = 0.06403 0.00075 0.02381 0.01302 AFIX 23 H16A 2 0.142845 0.345875 0.400186 71.00000 -1.20000 H16B 2 0.125052 0.399882 0.405282 71.00000 -1.20000 AFIX 0 C21 1 -0.011924 0.431679 0.475369 71.00000 0.08536 0.06930 = 0.06521 0.01030 0.00697 0.02098 AFIX 23 H21A 2 -0.045243 0.420467 0.478383 71.00000 -1.20000 H21B 2 -0.014300 0.463936 0.469230 71.00000 -1.20000 AFIX 0 C163 1 0.008991 0.360454 0.432880 71.00000 0.11881 0.06201 = 0.07056 0.00315 -0.02394 0.02692 AFIX 23 H16C 2 0.012471 0.329066 0.439592 71.00000 -1.20000 H16D 2 -0.011560 0.355128 0.421589 71.00000 -1.20000 AFIX 0 C165 1 0.309967 0.472185 0.418713 51.00000 0.06567 0.06203 = 0.08180 0.00121 0.02215 0.00306 AFIX 43 H165 2 0.309775 0.437655 0.418312 51.00000 -1.20000 AFIX 0 C167 1 0.124038 0.729121 0.541258 31.00000 0.11317 0.06697 = 0.06162 0.00907 0.00687 0.00213 PART 0 C169 1 -0.123988 0.281806 0.351263 11.00000 0.13862 0.08152 = 0.07988 0.00005 -0.02028 -0.02234 AFIX 137 H16E 2 -0.094536 0.291622 0.344468 11.00000 -1.50000 H16F 2 -0.149031 0.306857 0.349746 11.00000 -1.50000 H16G 2 -0.135914 0.250928 0.346136 11.00000 -1.50000 AFIX 0 PART 1 C22 1 0.338432 0.498086 0.405983 51.00000 0.08282 0.07289 = 0.10606 0.00282 0.03804 0.00423 C172 1 0.212307 0.462678 0.483005 71.00000 0.09060 0.07175 = 0.08589 0.02102 0.01643 0.00378 AFIX 23 H17A 2 0.232483 0.470241 0.494205 71.00000 -1.20000 H17B 2 0.210619 0.492077 0.474962 71.00000 -1.20000 AFIX 0 C23 1 0.136448 0.394375 0.331465 81.00000 0.17643 0.07589 = 0.08650 -0.01200 0.06134 -0.01048 AFIX 33 H23A 2 0.140703 0.368674 0.340908 81.00000 -1.50000 H23B 2 0.150610 0.383886 0.319436 81.00000 -1.50000 H23C 2 0.152784 0.424043 0.335771 81.00000 -1.50000 AFIX 0 C175 1 0.311123 0.572243 0.420581 51.00000 0.05088 0.05866 = 0.07733 0.00790 0.01030 -0.00463 AFIX 43 H175 2 0.311210 0.606788 0.420690 51.00000 -1.20000 AFIX 0 C177 1 0.140011 0.485765 0.499222 71.00000 0.09038 0.06279 = 0.05565 0.00756 -0.00274 0.00830 AFIX 23 H17C 2 0.135565 0.515016 0.491258 71.00000 -1.20000 H17D 2 0.159384 0.494997 0.510447 71.00000 -1.20000 AFIX 0 C179 1 -0.014073 0.396614 0.445417 71.00000 0.10540 0.06297 = 0.07220 0.00420 -0.02387 0.02614 AFIX 23 H17E 2 -0.013086 0.429118 0.439419 71.00000 -1.20000 H17F 2 -0.048540 0.387800 0.447555 71.00000 -1.20000 AFIX 0 C25 1 0.076716 0.347209 0.413623 71.00000 0.14500 0.05215 = 0.06134 0.00318 -0.00276 0.02327 AFIX 23 H25A 2 0.057299 0.347687 0.401852 71.00000 -1.20000 H25B 2 0.078197 0.313335 0.418322 71.00000 -1.20000 AFIX 0 C27 1 0.260494 0.702685 0.491498 21.00000 0.06645 0.07471 = 0.08046 -0.00210 -0.01202 -0.00929 AFIX 43 H27 2 0.233782 0.714492 0.484332 21.00000 -1.20000 AFIX 0 C29 1 0.056784 0.357257 0.322492 81.00000 0.18502 0.08131 = 0.07853 -0.01217 0.04604 -0.01524 AFIX 33 H29A 2 0.062753 0.331745 0.331873 81.00000 -1.50000 H29B 2 0.021718 0.362916 0.321372 81.00000 -1.50000 H29C 2 0.069799 0.347016 0.310238 81.00000 -1.50000 AFIX 0 C184 1 0.234276 0.421549 0.472202 71.00000 0.09069 0.08306 = 0.09206 0.02402 0.02538 0.01148 AFIX 23 H18A 2 0.268999 0.428480 0.469675 71.00000 -1.20000 H18B 2 0.232306 0.391322 0.479757 71.00000 -1.20000 AFIX 0 C185 1 0.339005 0.548180 0.407359 51.00000 0.06913 0.07022 = 0.08903 0.00960 0.02957 -0.00445 AFIX 43 H185 2 0.359009 0.566434 0.399030 51.00000 -1.20000 AFIX 0 C110 1 0.072901 0.444225 0.314259 81.00000 0.17784 0.07796 = 0.07383 -0.00465 0.03866 -0.02487 AFIX 33 H11C 2 0.082603 0.432611 0.301730 81.00000 -1.50000 H11D 2 0.038238 0.452494 0.314150 81.00000 -1.50000 H11E 2 0.091944 0.473142 0.317535 81.00000 -1.50000 AFIX 0 C69 1 0.309657 0.637993 0.501704 21.00000 0.05199 0.07665 = 0.06723 -0.00272 0.00036 -0.00557 AFIX 43 H69 2 0.317440 0.604337 0.501840 21.00000 -1.20000 AFIX 0 C112 1 0.202431 0.378795 0.424346 71.00000 0.12377 0.06767 = 0.09875 0.00628 0.04506 0.01710 AFIX 23 H11F 2 0.203420 0.411962 0.418923 71.00000 -1.20000 H11G 2 0.218805 0.356364 0.415450 71.00000 -1.20000 AFIX 0 C12 1 0.138805 0.677985 0.490189 31.00000 0.05857 0.04960 = 0.04239 -0.00342 -0.00400 -0.00311 AFIX 43 H12 2 0.132509 0.687645 0.477542 31.00000 -1.20000 AFIX 0 C114 1 -0.274147 0.407435 0.456574 61.00000 0.09307 0.12207 = 0.14781 0.00979 0.02543 -0.02853 AFIX 137 H11H 2 -0.261055 0.376423 0.461117 61.00000 -1.50000 H11I 2 -0.309162 0.408755 0.459098 61.00000 -1.50000 H11J 2 -0.257913 0.434302 0.463125 61.00000 -1.50000 AFIX 0 C71 1 0.287150 0.734923 0.502513 21.00000 0.07503 0.07907 = 0.09632 -0.01212 -0.00621 -0.01108 AFIX 43 H71 2 0.278190 0.768272 0.502895 21.00000 -1.20000 AFIX 0 C116 1 0.344129 0.657666 0.458770 41.00000 0.06223 0.13502 = 0.07869 -0.01430 0.00605 -0.02933 AFIX 43 H116 2 0.320686 0.682072 0.456075 41.00000 -1.20000 AFIX 0 C50 1 0.326635 0.718925 0.512936 21.00000 0.06386 0.09274 = 0.09001 -0.01306 -0.00142 -0.02279 C118 1 0.427087 0.638756 0.462059 41.00000 0.05835 0.20771 = 0.11253 -0.02104 -0.00223 -0.00883 C73 1 0.119490 0.704309 0.504988 31.00000 0.06896 0.04197 = 0.04876 -0.00241 0.00216 0.00194 AFIX 43 H73 2 0.099651 0.731715 0.502275 31.00000 -1.20000 AFIX 0 C120 1 -0.278841 0.364660 0.425794 61.00000 0.07633 0.12506 = 0.14920 -0.00205 0.00997 -0.03016 AFIX 137 H12C 2 -0.273414 0.368369 0.412192 61.00000 -1.50000 H12D 2 -0.313164 0.357162 0.428114 61.00000 -1.50000 H12E 2 -0.258549 0.338127 0.430617 61.00000 -1.50000 AFIX 0 C40 1 0.228248 0.378102 0.443262 71.00000 0.11801 0.07670 = 0.09728 0.01217 0.03528 0.02057 AFIX 23 H40A 2 0.223624 0.346108 0.449415 71.00000 -1.20000 H40B 2 0.263542 0.383344 0.441405 71.00000 -1.20000 AFIX 0 C122 1 0.336799 0.669832 0.512637 21.00000 0.05601 0.09773 = 0.07362 -0.00705 -0.00482 -0.01202 AFIX 43 H122 2 0.362859 0.657601 0.520053 21.00000 -1.20000 AFIX 0 C75 1 0.411934 0.586871 0.463736 41.00000 0.06247 0.19475 = 0.11677 -0.03414 -0.01039 0.01399 AFIX 43 H75 2 0.435909 0.562207 0.464982 41.00000 -1.20000 AFIX 0 C124 1 0.166393 0.737240 0.555123 31.00000 0.14759 0.10723 = 0.08582 -0.02753 -0.03477 0.02455 AFIX 137 H12F 2 0.193816 0.752058 0.548415 31.00000 -1.50000 H12G 2 0.176514 0.705952 0.560457 31.00000 -1.50000 H12H 2 0.155808 0.758876 0.565322 31.00000 -1.50000 AFIX 0 C52 1 0.084396 0.706837 0.553970 31.00000 0.18591 0.09974 = 0.07895 -0.00878 0.03400 -0.01026 AFIX 137 H52A 2 0.095822 0.675665 0.559000 31.00000 -1.50000 H52B 2 0.054765 0.701621 0.546553 31.00000 -1.50000 H52C 2 0.077388 0.729053 0.564443 31.00000 -1.50000 AFIX 0 C126 1 0.361950 0.574090 0.463482 41.00000 0.05679 0.14570 = 0.09990 -0.02898 -0.00660 0.01286 AFIX 43 H126 2 0.351902 0.541099 0.464268 41.00000 -1.20000 AFIX 0 C77 1 0.392903 0.669729 0.459333 41.00000 0.07232 0.17443 = 0.09617 -0.02034 0.00251 -0.04093 AFIX 43 H77 2 0.401618 0.702859 0.457602 41.00000 -1.20000 AFIX 0 C129 1 0.365348 0.465307 0.391433 51.00000 0.13600 0.10872 = 0.15802 -0.01667 0.05443 0.00333 C35 1 0.392152 0.496350 0.378139 51.00000 0.17641 0.16053 = 0.19626 -0.03283 0.13847 -0.00973 AFIX 137 H35A 2 0.370443 0.521651 0.373248 51.00000 -1.50000 H35B 2 0.404242 0.476534 0.367638 51.00000 -1.50000 H35C 2 0.419651 0.511573 0.384661 51.00000 -1.50000 AFIX 0 C130 1 0.106130 0.781410 0.537037 31.00000 0.14109 0.08424 = 0.05772 -0.00129 -0.00093 0.00940 AFIX 137 H13C 2 0.098299 0.797887 0.548926 31.00000 -1.50000 H13D 2 0.077018 0.779974 0.529075 31.00000 -1.50000 H13E 2 0.131745 0.799449 0.530441 31.00000 -1.50000 AFIX 0 C79 1 0.356858 0.755864 0.524295 21.00000 0.08614 0.11216 = 0.12126 -0.02858 -0.00642 -0.03282 C131 1 -0.298410 0.453889 0.428493 61.00000 0.04820 0.11877 = 0.11949 -0.00480 0.00180 -0.00492 AFIX 137 H13F 2 -0.290594 0.483868 0.435332 61.00000 -1.50000 H13G 2 -0.332636 0.445538 0.430577 61.00000 -1.50000 H13H 2 -0.292690 0.458744 0.414964 61.00000 -1.50000 AFIX 0 C54 1 0.322290 0.797122 0.533218 21.00000 0.12048 0.23654 = 0.21041 -0.13632 0.00017 -0.01612 AFIX 137 H54A 2 0.308169 0.816729 0.523045 21.00000 -1.50000 H54B 2 0.341485 0.818081 0.541567 21.00000 -1.50000 H54C 2 0.296167 0.781680 0.540474 21.00000 -1.50000 AFIX 0 C132 1 0.480068 0.659066 0.464013 41.00000 0.06978 0.24696 = 0.14290 -0.01988 -0.00129 -0.00516 C80 1 0.381456 0.790875 0.509430 21.00000 0.16081 0.14692 = 0.17170 -0.01501 -0.02495 -0.06082 AFIX 137 H80A 2 0.404971 0.772519 0.501859 21.00000 -1.50000 H80B 2 0.398229 0.817264 0.516069 21.00000 -1.50000 H80C 2 0.356438 0.804576 0.501134 21.00000 -1.50000 AFIX 0 C133 1 0.392269 0.424887 0.401745 51.00000 0.15749 0.16265 = 0.20419 -0.03392 0.06857 0.03700 AFIX 137 H13I 2 0.417928 0.439036 0.409622 51.00000 -1.50000 H13J 2 0.406813 0.402684 0.392510 51.00000 -1.50000 H13K 2 0.369400 0.406917 0.409742 51.00000 -1.50000 AFIX 0 C42 1 0.395298 0.731149 0.536047 21.00000 0.12529 0.19040 = 0.18429 -0.05716 -0.06007 -0.04232 AFIX 137 H42A 2 0.379927 0.707296 0.544419 21.00000 -1.50000 H42B 2 0.412492 0.755485 0.543639 21.00000 -1.50000 H42C 2 0.418467 0.714599 0.527725 21.00000 -1.50000 AFIX 0 C134 1 0.323788 0.439037 0.379730 51.00000 0.23340 0.19518 = 0.17235 -0.05874 0.05957 -0.02561 AFIX 137 H13L 2 0.301926 0.421920 0.388405 51.00000 -1.50000 H13M 2 0.338438 0.415641 0.370977 51.00000 -1.50000 H13N 2 0.305319 0.463315 0.372575 51.00000 -1.50000 AFIX 0 C81 1 0.494741 0.690754 0.447590 41.00000 0.07368 0.26097 = 0.18591 -0.03122 0.01708 -0.04275 AFIX 137 H81A 2 0.493045 0.671847 0.435877 41.00000 -1.50000 H81B 2 0.528074 0.702383 0.449482 41.00000 -1.50000 H81C 2 0.472639 0.718623 0.446738 41.00000 -1.50000 AFIX 0 C135 1 0.515787 0.617262 0.464190 41.00000 0.07378 0.27740 = 0.19098 0.02365 -0.00216 0.01591 AFIX 137 H13O 2 0.507580 0.594914 0.474488 41.00000 -1.50000 H13P 2 0.548763 0.629866 0.466079 41.00000 -1.50000 H13Q 2 0.514166 0.599913 0.452118 41.00000 -1.50000 AFIX 0 C55 1 0.484020 0.688757 0.482307 41.00000 0.09047 0.31076 = 0.17559 -0.05319 -0.01734 -0.03874 AFIX 137 H55A 2 0.468054 0.720302 0.480572 41.00000 -1.50000 H55B 2 0.518376 0.693856 0.485406 41.00000 -1.50000 H55C 2 0.468154 0.671066 0.492620 41.00000 -1.50000 AFIX 0 PART 2 C136 1 0.274595 0.671743 0.486977 -21.00000 0.05573 0.08862 = 0.06179 -0.00292 0.00072 0.00302 C82 1 0.296207 0.710284 0.477256 -21.00000 0.06438 0.08979 = 0.07384 0.00157 -0.00397 -0.00490 AFIX 43 H82 2 0.293974 0.710480 0.463869 -21.00000 -1.20000 AFIX 0 C137 1 0.320948 0.748638 0.486002 -21.00000 0.06924 0.09604 = 0.08820 0.00141 0.00121 -0.00724 AFIX 43 H137 2 0.334931 0.773596 0.478482 -21.00000 -1.20000 AFIX 0 C31 1 0.325307 0.750695 0.505387 -21.00000 0.06879 0.10590 = 0.09947 -0.01322 -0.00366 -0.01797 C138 1 0.302938 0.714892 0.515591 -21.00000 0.07396 0.10214 = 0.08702 -0.01083 -0.00786 -0.02119 AFIX 43 H138 2 0.304682 0.715565 0.528987 -21.00000 -1.20000 AFIX 0 C84 1 0.277534 0.677291 0.506662 -21.00000 0.06775 0.09557 = 0.07770 -0.00265 -0.00660 -0.01821 AFIX 43 H84 2 0.261307 0.654135 0.514370 -21.00000 -1.20000 AFIX 0 C139 1 0.338178 0.779731 0.538818 -21.00000 0.13956 0.17732 = 0.13967 -0.06040 -0.03935 0.01162 AFIX 137 H13R 2 0.303217 0.773223 0.539720 -21.00000 -1.50000 H13S 2 0.346410 0.807812 0.546717 -21.00000 -1.50000 H13T 2 0.356343 0.751200 0.543177 -21.00000 -1.50000 AFIX 0 C56 1 0.355831 0.837689 0.505498 -21.00000 0.20684 0.18223 = 0.22033 -0.00637 -0.08840 -0.04552 AFIX 137 H56A 2 0.376386 0.832357 0.494384 -21.00000 -1.50000 H56B 2 0.370043 0.863367 0.513349 -21.00000 -1.50000 H56C 2 0.323209 0.847498 0.501434 -21.00000 -1.50000 AFIX 0 C141 1 0.352540 0.791402 0.516746 -21.00000 0.09327 0.13559 = 0.12406 -0.02232 -0.00716 -0.03351 C85 1 0.404347 0.766597 0.519399 -21.00000 0.10326 0.15879 = 0.17811 -0.00912 -0.05590 -0.03854 AFIX 137 H85A 2 0.414065 0.768617 0.532691 -21.00000 -1.50000 H85B 2 0.428366 0.783499 0.511560 -21.00000 -1.50000 H85C 2 0.402530 0.732391 0.515581 -21.00000 -1.50000 AFIX 0 C143 1 0.163753 0.697517 0.492687 -31.00000 0.08977 0.08892 = 0.06108 0.01415 0.00062 0.01515 AFIX 43 H143 2 0.170400 0.714467 0.481286 -31.00000 -1.20000 AFIX 0 C43 1 0.146248 0.723659 0.507847 -31.00000 0.09517 0.08463 = 0.06280 0.01075 0.00616 0.01567 AFIX 43 H43 2 0.141120 0.757737 0.506913 -31.00000 -1.20000 AFIX 0 C144 1 0.136374 0.699181 0.524378 -31.00000 0.08260 0.07335 = 0.04892 0.00902 0.00247 -0.00194 C87 1 0.142985 0.650321 0.525611 -31.00000 0.07960 0.06300 = 0.04633 0.00245 -0.00308 -0.02117 AFIX 43 H87 2 0.134925 0.633524 0.536909 -31.00000 -1.20000 AFIX 0 C146 1 0.161649 0.625067 0.510205 -31.00000 0.07087 0.06027 = 0.05687 0.00483 -0.00756 -0.01488 AFIX 43 H146 2 0.167336 0.591137 0.511423 -31.00000 -1.20000 AFIX 0 C58 1 0.172256 0.647364 0.493190 -31.00000 0.05785 0.07344 = 0.04658 0.00892 -0.00059 -0.00093 C148 1 0.110132 0.727017 0.540644 -31.00000 0.11349 0.06866 = 0.05659 0.00243 0.02391 0.00872 C89 1 0.124266 0.703475 0.559421 -31.00000 0.10998 0.05998 = 0.03806 -0.01129 0.00060 -0.00551 AFIX 137 H89A 2 0.106873 0.672593 0.560861 -31.00000 -1.50000 H89B 2 0.115596 0.725287 0.569834 -31.00000 -1.50000 H89C 2 0.159388 0.697457 0.559601 -31.00000 -1.50000 AFIX 0 C150 1 0.056707 0.734206 0.538458 -31.00000 0.14453 0.07637 = 0.04931 -0.00421 0.01603 0.05314 AFIX 137 H15A 2 0.050293 0.752865 0.526933 -31.00000 -1.50000 H15B 2 0.044080 0.751997 0.549401 -31.00000 -1.50000 H15C 2 0.040619 0.702483 0.537602 -31.00000 -1.50000 AFIX 0 C37 1 0.142784 0.772119 0.537799 -31.00000 0.18990 0.06630 = 0.07230 -0.02735 0.01954 -0.02040 AFIX 137 H37A 2 0.176918 0.761973 0.537260 -31.00000 -1.50000 H37B 2 0.138189 0.794659 0.548369 -31.00000 -1.50000 H37C 2 0.133965 0.788345 0.525963 -31.00000 -1.50000 AFIX 0 PART 0 C152 1 0.329123 0.610516 0.462083 11.00000 0.05534 0.11610 = 0.08536 -0.01511 0.00712 -0.00430 PART 2 C91 1 0.358060 0.603541 0.480970 -41.00000 0.06233 0.16807 = 0.11099 -0.02346 -0.01260 0.00812 AFIX 43 H91 2 0.341378 0.591067 0.491672 -41.00000 -1.20000 AFIX 0 C153 1 0.407200 0.614880 0.482695 -41.00000 0.07157 0.20518 = 0.12677 -0.02865 -0.01683 0.00395 AFIX 43 H153 2 0.421420 0.621050 0.494684 -41.00000 -1.20000 AFIX 0 C60 1 0.433328 0.616750 0.467071 -41.00000 0.06114 0.20451 = 0.12152 -0.01126 0.00185 -0.01857 C155 1 0.407819 0.634376 0.450986 -41.00000 0.06774 0.18888 = 0.11411 -0.01663 0.00840 -0.01987 AFIX 43 H155 2 0.425141 0.651161 0.441382 -41.00000 -1.20000 AFIX 0 C93 1 0.358194 0.627485 0.449092 -41.00000 0.06343 0.15528 = 0.09706 -0.02104 0.00811 -0.01482 AFIX 43 H93 2 0.344047 0.635848 0.437292 -41.00000 -1.20000 AFIX 0 C157 1 0.488082 0.622293 0.467589 -41.00000 0.05481 0.22657 = 0.13763 0.00068 0.00592 -0.01277 C44 1 0.512430 0.586048 0.453763 -41.00000 0.04849 0.23570 = 0.13803 0.02969 0.01596 0.00779 AFIX 137 H44A 2 0.502778 0.552800 0.457045 -41.00000 -1.50000 H44B 2 0.547860 0.589090 0.454671 -41.00000 -1.50000 H44C 2 0.502054 0.593328 0.440829 -41.00000 -1.50000 AFIX 0 C159 1 0.502164 0.620599 0.487339 -41.00000 0.07286 0.27932 = 0.14468 0.02855 -0.00766 -0.02491 AFIX 137 H15D 2 0.477379 0.636911 0.495005 -41.00000 -1.50000 H15E 2 0.533465 0.637106 0.488976 -41.00000 -1.50000 H15F 2 0.505153 0.586636 0.491368 -41.00000 -1.50000 AFIX 0 C95 1 0.506067 0.673212 0.461097 -41.00000 0.07247 0.25738 = 0.16514 0.00488 0.01347 -0.05377 AFIX 137 H95A 2 0.505094 0.675065 0.447282 -41.00000 -1.50000 H95B 2 0.539500 0.678284 0.465466 -41.00000 -1.50000 H95C 2 0.484946 0.698387 0.466452 -41.00000 -1.50000 AFIX 0 C161 1 0.283255 0.541737 0.436594 -51.00000 0.05302 0.06542 = 0.08243 0.01165 0.01143 -0.00485 C62 1 0.288281 0.555245 0.418676 -51.00000 0.06598 0.07220 = 0.08470 0.00301 0.01154 0.00616 AFIX 43 H62 2 0.272214 0.583879 0.414505 -51.00000 -1.20000 AFIX 0 C162 1 0.315927 0.529314 0.405882 -51.00000 0.07632 0.08558 = 0.09423 -0.00120 0.01920 0.00569 AFIX 43 H162 2 0.315862 0.539125 0.393019 -51.00000 -1.20000 AFIX 0 C97 1 0.343608 0.489732 0.411078 -51.00000 0.08452 0.07924 = 0.11699 -0.00858 0.03310 0.00846 C164 1 0.342914 0.479703 0.431060 -51.00000 0.08467 0.08064 = 0.11396 0.00341 0.01605 0.01367 AFIX 43 H164 2 0.362316 0.453759 0.435718 -51.00000 -1.20000 AFIX 0 C33 1 0.314745 0.506648 0.444015 -51.00000 0.07107 0.08192 = 0.09377 0.00956 0.01126 0.00956 AFIX 43 H33 2 0.317067 0.501189 0.457231 -51.00000 -1.20000 AFIX 0 C166 1 0.381289 0.473269 0.395055 -51.00000 0.11309 0.09391 = 0.14893 -0.02458 0.05043 0.00978 C99 1 0.366050 0.418680 0.390650 -51.00000 0.14509 0.10705 = 0.17121 -0.07151 0.05495 0.01197 AFIX 137 H99A 2 0.370872 0.398706 0.401958 -51.00000 -1.50000 H99B 2 0.386152 0.406010 0.380336 -51.00000 -1.50000 H99C 2 0.331732 0.417667 0.386941 -51.00000 -1.50000 AFIX 0 C168 1 0.370416 0.494002 0.374930 -51.00000 0.15749 0.16265 = 0.20419 -0.03392 0.06857 0.03700 AFIX 137 H16H 2 0.336212 0.488229 0.371758 -51.00000 -1.50000 H16I 2 0.391247 0.477743 0.365645 -51.00000 -1.50000 H16J 2 0.376977 0.529028 0.374775 -51.00000 -1.50000 AFIX 0 C64 1 0.431858 0.479692 0.402718 -51.00000 0.06847 0.11118 = 0.17361 -0.00373 0.06800 0.02458 AFIX 137 H64A 2 0.438605 0.514418 0.404392 -51.00000 -1.50000 H64B 2 0.455386 0.465767 0.393841 -51.00000 -1.50000 H64C 2 0.434552 0.463078 0.414916 -51.00000 -1.50000 AFIX 0 C170 1 -0.264359 0.411519 0.439329 -61.00000 0.05673 0.10298 = 0.12130 0.01332 0.01729 -0.00695 C101 1 -0.264634 0.356515 0.442792 -61.00000 0.07097 0.09754 = 0.09781 -0.01599 0.02318 -0.02705 AFIX 137 H10G 2 -0.251904 0.339754 0.431625 -61.00000 -1.50000 H10H 2 -0.297994 0.345665 0.445230 -61.00000 -1.50000 H10I 2 -0.244180 0.348948 0.453737 -61.00000 -1.50000 AFIX 0 C171 1 -0.283689 0.434959 0.457157 -61.00000 0.09169 0.08769 = 0.17882 -0.00871 0.07353 -0.01053 AFIX 137 H17G 2 -0.261481 0.428209 0.467658 -61.00000 -1.50000 H17H 2 -0.315895 0.421658 0.460059 -61.00000 -1.50000 H17I 2 -0.286204 0.470181 0.455293 -61.00000 -1.50000 AFIX 0 C46 1 -0.296332 0.421711 0.421599 -61.00000 0.06778 0.21117 = 0.15778 0.05042 -0.01889 -0.01832 AFIX 137 H46A 2 -0.296740 0.456721 0.419020 -61.00000 -1.50000 H46B 2 -0.329578 0.410372 0.423933 -61.00000 -1.50000 H46C 2 -0.282787 0.404450 0.410694 -61.00000 -1.50000 AFIX 0 O2 3 0.058328 0.454541 0.488157 -71.00000 0.08439 0.06921 = 0.04219 0.01098 0.00033 0.01281 O15 3 0.018622 0.389333 0.460443 -71.00000 0.10247 0.05452 = 0.05983 0.00687 -0.01485 0.02048 O9 3 0.160827 0.455986 0.490958 -71.00000 0.07781 0.06395 = 0.07320 0.01339 0.01475 0.00520 O16 3 0.074491 0.374811 0.427117 -71.00000 0.14297 0.04597 = 0.05552 -0.00240 0.00392 0.03775 O5 3 0.216126 0.426255 0.459279 -71.00000 0.10215 0.07961 = 0.09568 0.02777 0.03448 0.01834 O18 3 0.174048 0.368534 0.431197 -71.00000 0.13280 0.07063 = 0.08674 0.00914 0.03900 0.02489 C173 1 0.083225 0.458137 0.505506 -71.00000 0.08604 0.06808 = 0.04660 0.01118 0.00509 0.01265 AFIX 23 H17J 2 0.090891 0.425348 0.510451 -71.00000 -1.20000 H17K 2 0.062995 0.475420 0.514923 -71.00000 -1.20000 AFIX 0 C103 1 0.015849 0.425230 0.490903 -71.00000 0.08613 0.06981 = 0.05443 0.00758 0.00587 0.01240 AFIX 23 H10J 2 -0.006351 0.440909 0.500071 -71.00000 -1.20000 H10K 2 0.025018 0.392812 0.495830 -71.00000 -1.20000 AFIX 0 C174 1 0.152912 0.367134 0.413009 -71.00000 0.13733 0.05881 = 0.07409 0.00295 0.03293 0.02407 AFIX 23 H17L 2 0.172674 0.346195 0.404616 -71.00000 -1.20000 H17M 2 0.152249 0.400290 0.407568 -71.00000 -1.20000 AFIX 0 C66 1 -0.008486 0.420350 0.472101 -71.00000 0.09151 0.06385 = 0.05829 0.00913 -0.00736 0.01267 AFIX 23 H66A 2 -0.041649 0.407044 0.473804 -71.00000 -1.20000 H66B 2 -0.011336 0.452739 0.466099 -71.00000 -1.20000 AFIX 0 C176 1 0.026215 0.358728 0.428857 -71.00000 0.12850 0.05482 = 0.06274 0.00121 -0.01359 0.02536 AFIX 23 H17N 2 0.025300 0.325485 0.434212 -71.00000 -1.20000 H17O 2 0.010117 0.358253 0.416353 -71.00000 -1.20000 AFIX 0 C105 1 0.206941 0.475659 0.486989 -71.00000 0.08503 0.06988 = 0.08469 0.02100 0.02052 0.00580 AFIX 23 H10L 2 0.223088 0.485799 0.498847 -71.00000 -1.20000 H10M 2 0.203616 0.504541 0.478743 -71.00000 -1.20000 AFIX 0 C178 1 0.128788 0.485727 0.501781 -71.00000 0.08798 0.06254 = 0.05361 0.00448 0.00248 0.01158 AFIX 23 H17P 2 0.121258 0.515935 0.494760 -71.00000 -1.20000 H17Q 2 0.144430 0.494778 0.513873 -71.00000 -1.20000 AFIX 0 C39 1 0.001603 0.393029 0.441504 -71.00000 0.11375 0.05740 = 0.05662 0.00278 -0.01875 0.01921 AFIX 23 H39A 2 0.007005 0.426575 0.436885 -71.00000 -1.20000 H39B 2 -0.033818 0.386631 0.441241 -71.00000 -1.20000 AFIX 0 C180 1 0.101660 0.347329 0.414264 -71.00000 0.13809 0.05346 = 0.06271 -0.00555 0.02114 0.02081 AFIX 23 H18C 2 0.086110 0.348591 0.401664 -71.00000 -1.20000 H18D 2 0.102598 0.312960 0.418408 -71.00000 -1.20000 AFIX 0 C107 1 0.235925 0.438246 0.477495 -71.00000 0.09262 0.07732 = 0.09317 0.02206 0.03244 0.00393 AFIX 23 H10N 2 0.269698 0.450057 0.475946 -71.00000 -1.20000 H10O 2 0.236857 0.408639 0.485440 -71.00000 -1.20000 AFIX 0 C181 1 0.223877 0.381895 0.431167 -71.00000 0.11961 0.08145 = 0.09169 0.00854 0.03763 0.02996 AFIX 23 H18E 2 0.228007 0.413470 0.424646 -71.00000 -1.20000 H18F 2 0.243113 0.357127 0.424301 -71.00000 -1.20000 AFIX 0 C68 1 0.241681 0.385857 0.451160 -71.00000 0.10944 0.08392 = 0.10029 0.01523 0.03163 0.02608 AFIX 23 H68A 2 0.234568 0.355618 0.458226 -71.00000 -1.20000 H68B 2 0.277205 0.391656 0.451423 -71.00000 -1.20000 AFIX 0 C182 1 0.132869 0.435900 0.323379 -81.00000 0.15974 0.06928 = 0.07951 -0.00179 0.06311 -0.00051 AFIX 137 H18G 2 0.145715 0.422888 0.311500 -81.00000 -1.50000 H18H 2 0.157750 0.433329 0.333236 -81.00000 -1.50000 H18I 2 0.123942 0.470111 0.321646 -81.00000 -1.50000 AFIX 0 C108 1 0.087598 0.406620 0.329280 -81.00000 0.15695 0.05813 = 0.07037 -0.00324 0.04308 -0.00932 C183 1 0.049230 0.411956 0.313999 -81.00000 0.19599 0.11784 = 0.05623 -0.00427 0.02273 -0.04480 AFIX 137 H18J 2 0.037902 0.445728 0.313594 -81.00000 -1.50000 H18K 2 0.021758 0.390428 0.316795 -81.00000 -1.50000 H18L 2 0.063268 0.403154 0.301747 -81.00000 -1.50000 AFIX 0 C48 1 0.103389 0.353149 0.331141 -81.00000 0.20925 0.06035 = 0.11245 -0.01001 0.08845 0.00139 AFIX 137 H48A 2 0.116755 0.341881 0.319082 -81.00000 -1.50000 H48B 2 0.075200 0.333177 0.334538 -81.00000 -1.50000 H48C 2 0.128268 0.350338 0.340990 -81.00000 -1.50000 AFIX 0 RB2X 4 0.088042 0.433920 0.452101 -91.00000 0.10603 0.04900 = 0.05062 0.01138 0.01934 0.00856 HKLF 4 REM 19_a.res in I4(1)/a REM wR2 = 0.1452, GooF = S = 1.031, Restrained GooF = 1.076 for all data REM R1 = 0.0485 for 21959 Fo > 4sig(Fo) and 0.0623 for all 28218 data REM 1890 parameters refined using 2226 restraints END WGHT 0.0771 35.6954 REM Highest difference peak 0.371, deepest hole -0.359, 1-sigma level 0.045 Q1 1 0.1320 0.6362 0.4099 11.00000 0.05 0.37 Q2 1 0.3812 0.8229 0.4996 11.00000 0.05 0.33 Q3 1 0.1524 0.6126 0.3924 11.00000 0.05 0.28 Q4 1 0.3119 0.7525 0.5496 11.00000 0.05 0.26 Q5 1 0.4115 0.4873 0.3887 11.00000 0.05 0.25 Q6 1 -0.0676 0.2714 0.3498 11.00000 0.05 0.25 Q7 1 0.3150 0.8231 0.5195 11.00000 0.05 0.24 Q8 1 -0.1285 0.6288 0.4491 11.00000 0.05 0.23 Q9 1 0.0553 0.4591 0.3786 11.00000 0.05 0.22 Q10 1 0.0568 0.5418 0.4397 11.00000 0.05 0.22 Q11 1 0.4356 0.4850 0.3993 11.00000 0.05 0.22 Q12 1 0.0809 0.7538 0.5407 11.00000 0.05 0.21 Q13 1 0.0892 0.6232 0.3891 11.00000 0.05 0.21 Q14 1 -0.0975 0.2795 0.3593 11.00000 0.05 0.21 Q15 1 0.3162 0.7776 0.5438 11.00000 0.05 0.20 Q16 1 0.0272 0.6480 0.3863 11.00000 0.05 0.20 Q17 1 0.0202 0.5162 0.4202 11.00000 0.05 0.20 Q18 1 0.0803 0.4542 0.4605 11.00000 0.05 0.20 Q19 1 -0.1341 0.6169 0.4611 11.00000 0.05 0.19 Q20 1 0.3631 0.5071 0.3694 11.00000 0.05 0.19 Q21 1 0.1386 0.5800 0.3996 11.00000 0.05 0.19 Q22 1 0.3172 0.8339 0.5286 11.00000 0.05 0.19 Q23 1 -0.1035 0.3641 0.3977 11.00000 0.05 0.19 Q24 1 -0.1618 0.3012 0.3594 11.00000 0.05 0.18 Q25 1 0.1294 0.5912 0.4115 11.00000 0.05 0.18 Q26 1 0.1430 0.4384 0.4649 11.00000 0.05 0.18 Q27 1 -0.1157 0.2398 0.3791 11.00000 0.05 0.18 Q28 1 0.3911 0.7697 0.5290 11.00000 0.05 0.17 Q29 1 -0.0866 0.3320 0.3746 11.00000 0.05 0.17 Q30 1 0.0271 0.4069 0.3661 11.00000 0.05 0.17 Q31 1 0.0487 0.4093 0.3519 11.00000 0.05 0.17 Q32 1 0.0775 0.7180 0.4409 11.00000 0.05 0.17 Q33 1 0.1273 0.6553 0.3994 11.00000 0.05 0.17 Q34 1 -0.1268 0.4782 0.4297 11.00000 0.05 0.17 Q35 1 -0.0206 0.3967 0.3799 11.00000 0.05 0.17 Q36 1 -0.0435 0.5258 0.4286 11.00000 0.05 0.17 Q37 1 0.0704 0.5065 0.4202 11.00000 0.05 0.17 Q38 1 -0.0461 0.4080 0.3910 11.00000 0.05 0.17 Q39 1 0.4008 0.6666 0.4392 11.00000 0.05 0.16 Q40 1 0.0678 0.6715 0.4105 11.00000 0.05 0.16 Q41 1 -0.1179 0.5402 0.4402 11.00000 0.05 0.16 Q42 1 0.3664 0.3940 0.4105 11.00000 0.05 0.16 Q43 1 0.1019 0.4177 0.4375 11.00000 0.05 0.16 Q44 1 0.0860 0.5308 0.4285 11.00000 0.05 0.16 Q45 1 0.1100 0.3838 0.4291 11.00000 0.05 0.16 Q46 1 0.0422 0.6083 0.3663 11.00000 0.05 0.15 Q47 1 0.1284 0.7098 0.5297 11.00000 0.05 0.15 Q48 1 0.0504 0.7389 0.5303 11.00000 0.05 0.15 Q49 1 0.0601 0.7192 0.4984 11.00000 0.05 0.15 Q50 1 0.0283 0.4637 0.3951 11.00000 0.05 0.15 Q51 1 0.0876 0.4697 0.3675 11.00000 0.05 0.15 Q52 1 -0.1960 0.4403 0.4363 11.00000 0.05 0.15 Q53 1 0.3362 0.4789 0.4208 11.00000 0.05 0.15 Q54 1 0.5050 0.5810 0.4776 11.00000 0.05 0.14 Q55 1 0.1076 0.8083 0.5503 11.00000 0.05 0.14 Q56 1 0.1376 0.5456 0.4420 11.00000 0.05 0.14 Q57 1 -0.2613 0.3790 0.4410 11.00000 0.05 0.14 Q58 1 0.0784 0.6813 0.4051 11.00000 0.05 0.14 Q59 1 0.4348 0.6010 0.4575 11.00000 0.05 0.14 Q60 1 0.0313 0.5658 0.4489 11.00000 0.05 0.14 Q61 1 0.0417 0.6126 0.3610 11.00000 0.05 0.14 Q62 1 0.0475 0.5108 0.4102 11.00000 0.05 0.14 Q63 1 -0.1576 0.4806 0.4415 11.00000 0.05 0.14 Q64 1 0.1128 0.3517 0.3503 11.00000 0.05 0.14 Q65 1 0.3515 0.7411 0.5398 11.00000 0.05 0.14 Q66 1 -0.1793 0.6565 0.4749 11.00000 0.05 0.13 Q67 1 0.1370 0.3800 0.4426 11.00000 0.05 0.13 Q68 1 0.3579 0.8853 0.5017 11.00000 0.05 0.13 ; _shelx_res_checksum 39109 _shelx_fab_file ; 0 0 4 -46.6622 -0.5226 0 0 8 273.1142 1.2603 0 0 12 131.7676 0.6053 0 0 16 -215.8970 -0.1025 0 0 20 35.6705 -0.1600 0 0 24 22.8656 0.0025 0 0 28 -14.5177 0.0252 0 0 32 83.1000 -0.1922 0 0 36 6.3703 0.0187 0 0 40 23.6901 0.0343 0 0 44 -5.2399 -0.0412 0 0 48 -12.8393 0.0772 0 0 52 -12.9518 -0.0169 0 0 56 -12.4605 0.1867 0 0 60 -4.7199 -0.0773 0 0 64 -0.6866 -0.0042 0 0 68 -4.5723 0.0452 0 0 72 -2.7102 0.0309 0 0 76 -8.3623 0.1322 0 0 80 -5.5812 0.0142 0 0 84 9.9735 0.0366 0 0 88 -0.2227 0.1719 0 1 1 -392.1035 -2.3906 0 1 3 -297.1946 -0.9433 0 1 5 214.1430 1.2246 0 1 7 91.5631 -0.4942 0 1 9 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0.7488 -0.1525 33 3 16 -3.1958 0.1311 33 3 18 -0.2917 -0.0031 33 3 20 0.0327 -0.1495 33 3 22 2.7306 -0.1484 33 3 24 0.0309 -0.2085 33 3 26 -0.5891 -0.0547 33 3 28 2.3804 0.0325 33 4 1 -1.6302 -0.2374 33 4 3 -2.2486 -0.3393 33 4 5 -1.3048 0.1644 33 4 7 -0.2192 0.0466 33 4 9 1.1042 0.0500 33 4 11 -3.5527 -0.2593 33 4 13 -2.8111 -0.2056 33 4 15 -3.8635 0.0609 33 4 17 1.5477 0.1039 33 4 19 2.9854 0.2748 33 4 21 2.2768 -0.0434 33 4 23 -1.2841 -0.1124 33 4 25 -0.7925 0.1634 33 4 27 0.9297 0.4052 33 4 29 -1.9703 -0.5725 33 5 2 0.8344 0.5204 33 5 4 -1.7665 0.3077 33 5 6 -2.4150 0.0349 33 5 8 -1.9712 0.2515 33 5 10 -4.9251 0.1099 33 5 12 -1.4680 -0.0224 33 5 14 2.3154 -0.0059 33 5 16 0.9781 0.1302 33 5 18 0.4942 -0.1940 33 5 20 0.9833 -0.3324 33 5 22 -1.2812 -0.1323 33 5 24 -0.3480 0.2129 33 5 26 -0.0371 -0.4278 33 6 1 2.9840 0.0307 33 6 3 0.6828 0.4456 33 6 5 2.7503 -0.4121 33 6 7 0.3783 0.1410 33 6 9 -0.8348 0.1258 33 6 11 3.3406 0.3687 33 6 13 2.4968 -0.1234 33 6 15 -3.7024 -0.1009 33 6 17 0.1629 0.4799 33 6 19 -1.8283 0.1404 33 6 21 -2.6812 0.0013 33 6 23 -1.5064 -0.3260 33 6 25 0.4703 0.1269 33 7 2 1.1379 -0.2234 33 7 4 0.6186 0.0589 33 7 6 -2.8107 0.1117 33 7 8 0.6328 -0.0823 33 7 10 2.9621 -0.2508 33 7 12 1.2154 0.0435 33 7 14 -0.7118 0.4253 33 7 16 0.4686 0.0237 33 7 18 -2.3702 -0.1766 33 7 20 2.0788 -0.4753 33 7 22 2.0150 0.3044 33 7 24 -1.1419 0.0329 33 8 1 -0.4177 0.2652 33 8 3 -3.8402 0.0203 33 8 5 -0.7291 -0.0068 33 8 7 2.3250 -0.2929 33 8 9 0.3333 0.4247 33 8 11 0.1398 0.6264 33 8 13 -0.2927 -0.2816 33 8 15 -1.2171 -0.2331 33 8 17 -0.2523 -0.0210 33 8 19 3.4340 0.4212 33 8 21 -1.5093 -0.0818 33 9 2 0.4075 -0.2552 33 9 4 3.7118 -0.0338 33 9 6 -2.4036 0.0236 33 9 8 -1.9338 -0.5071 33 9 10 -2.3885 -0.0011 33 9 12 -0.2837 0.2172 33 9 14 -1.9093 0.1541 33 9 16 0.4833 -0.1779 33 9 18 0.0828 -0.2829 33 9 20 -0.1020 0.3380 33 10 1 0.8607 -0.3259 33 10 3 1.1963 0.5372 33 10 5 -1.6909 -0.1319 33 10 7 2.0145 0.1125 33 10 9 -4.0411 -0.1037 33 10 11 -0.3266 -0.2559 33 10 13 -0.0055 0.0118 33 10 15 0.4144 -0.3885 33 11 2 3.0264 0.2389 33 11 4 1.2775 0.7540 33 11 6 -0.4327 0.0855 33 11 8 -3.9686 -0.8727 33 11 10 3.5932 0.0746 33 11 12 1.5177 0.8730 34 1 1 1.7636 0.4080 34 1 3 -2.1807 -0.1476 34 1 5 1.5647 0.0037 34 1 7 -1.8418 -0.0270 34 1 9 -0.1380 0.2231 34 1 11 0.2081 -0.0950 34 1 13 2.0844 -0.1452 34 1 15 -1.0354 -0.1128 34 1 17 -2.6231 0.0958 34 1 19 -1.6911 -0.1490 34 1 21 1.4426 0.1481 34 2 0 1.6187 0.6611 34 2 2 -0.7525 -0.1333 34 2 4 1.7803 0.2959 34 2 6 -3.2139 -0.0404 34 2 8 -1.7588 -0.1226 34 2 10 -0.6341 -0.0811 34 2 12 1.2977 -0.3506 34 2 14 -2.4783 -0.0560 34 2 16 -2.8976 -0.0218 34 2 18 -0.4768 0.1977 34 2 20 1.1786 0.0777 34 3 1 0.8329 0.3278 34 3 3 -0.3280 0.2205 34 3 5 -2.1419 -0.2908 34 3 7 -1.1118 0.0220 34 3 9 0.9204 0.2821 34 3 11 0.9033 -0.2885 34 3 13 -0.2707 -0.0298 34 3 15 -0.9377 0.0963 34 3 17 -4.1257 -0.0718 34 3 19 1.1219 -0.3801 34 3 21 0.2961 -0.0163 34 4 0 1.1586 -0.5160 34 4 2 2.2160 -0.1381 34 4 4 2.4063 0.0315 34 4 6 0.7547 -0.0787 34 4 8 0.1258 0.2695 34 4 10 0.6456 -0.0050 34 4 12 -0.4308 0.2950 34 4 14 -3.0004 -0.3634 34 4 16 -1.1501 0.1567 34 4 18 2.7409 0.2449 34 5 1 1.3767 0.3065 34 5 3 2.7626 0.3423 34 5 5 -3.0295 0.1107 34 5 7 0.6493 -0.1127 34 5 9 -0.3431 0.0258 34 5 11 0.9212 -0.0910 34 5 13 4.1195 0.2732 34 5 15 4.0826 -0.1092 34 5 17 1.9327 -0.0156 34 6 0 0.7493 -0.1002 34 6 2 -0.7399 0.3911 34 6 4 -2.2664 0.0144 34 6 6 1.3631 -0.1202 34 6 8 -2.3468 -0.1050 34 6 10 0.8889 0.2482 34 6 12 3.0565 0.2710 34 6 14 -1.3509 -0.0862 34 6 16 -1.3071 0.1505 34 7 1 0.9185 -0.1911 34 7 3 0.0222 0.1969 34 7 5 -2.2432 0.2099 34 7 7 -4.0888 0.1261 34 7 9 1.7308 -0.9404 34 7 11 1.0395 0.7890 34 7 13 -4.0033 0.1704 34 8 0 1.9026 0.3766 34 8 2 0.6917 -0.1145 34 8 4 -2.5305 0.1392 34 8 6 3.7170 0.1513 34 8 8 3.1009 -0.2395 35 1 2 0.5886 -0.3231 35 1 4 -0.9071 0.0906 35 1 6 -0.3151 0.0047 35 2 1 -0.3261 -0.3730 35 2 3 2.0529 0.8603 0 0 0 0.0 0.0 ; _shelx_fab_checksum 35608 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; _oxdiff_exptl_absorpt_empirical_full_max 1.336 _oxdiff_exptl_absorpt_empirical_full_min 0.824 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-y+3/4, x+1/4, z+1/4' 'y+3/4, -x+3/4, z+3/4' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-y+5/4, x+3/4, z+3/4' 'y+5/4, -x+5/4, z+5/4' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'y-3/4, -x-1/4, -z-1/4' '-y-3/4, x-3/4, -z-3/4' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'y-1/4, -x+1/4, -z+1/4' '-y-1/4, x-1/4, -z-1/4' 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 0.12327(2) 0.61481(2) 0.39914(2) 0.04981(7) Uani 1 1 d . . . . . Rb2 Rb 0.10967(4) 0.44312(2) 0.45265(2) 0.06855(17) Uani 0.960(3) 1 d . . P A 1 O1 O 0.0626(3) 0.4575(3) 0.48911(7) 0.0669(11) Uani 0.704(9) 1 d D U P A 1 O3 O 0.1647(2) 0.4486(2) 0.48876(7) 0.0730(12) Uani 0.704(9) 1 d D U P A 1 O4 O 0.22005(6) 0.65447(6) 0.40397(2) 0.0593(4) Uani 1 1 d . . . . . O6 O 0.10052(6) 0.58960(6) 0.35951(2) 0.0578(4) Uani 1 1 d . . . . . O7 O 0.2090(2) 0.41515(18) 0.45478(8) 0.0887(13) Uani 0.704(9) 1 d D U P A 1 O8 O 0.19633(6) 0.61698(7) 0.36812(2) 0.0628(4) Uani 1 1 d . . . . . O10 O 0.02577(6) 0.63482(6) 0.37956(2) 0.0604(4) Uani 1 1 d . . . . . O11 O 0.0553(2) 0.37782(15) 0.42735(7) 0.0828(12) Uani 0.704(9) 1 d D U P A 1 O12 O 0.14487(6) 0.70098(6) 0.42452(2) 0.0598(4) Uani 1 1 d . . . . . O13 O 0.1541(2) 0.36429(14) 0.42706(7) 0.0878(12) Uani 0.704(9) 1 d D U P A 1 O14 O 0.04687(6) 0.66994(6) 0.41582(3) 0.0634(4) Uani 1 1 d . . . . . O17 O 0.01090(18) 0.39792(18) 0.46282(8) 0.0671(11) Uani 0.704(9) 1 d D U P A 1 C1 C 0.1742(3) 0.6219(4) 0.51224(11) 0.0533(15) Uani 0.530(4) 1 d D U P C 1 H1 H 0.191677 0.592896 0.514845 0.064 Uiso 0.530(4) 1 calc R U P C 1 C2 C -0.14812(9) 0.48921(9) 0.43715(3) 0.0575(5) Uani 1 1 d . . . . . C3 C 0.1284(5) 0.6916(3) 0.52441(11) 0.0689(18) Uani 0.530(4) 1 d D U P C 1 C4 C 0.03409(8) 0.55120(7) 0.44137(3) 0.0496(5) Uani 1 1 d . . . . . C5 C -0.03647(9) 0.39030(8) 0.38123(3) 0.0574(5) Uani 1 1 d . . . . . C6 C -0.23305(11) 0.62594(11) 0.47365(4) 0.0764(8) Uani 1 1 d . . . . . H6A H -0.226975 0.598583 0.482206 0.115 Uiso 1 1 calc R U . . . H6B H -0.249023 0.614061 0.462173 0.115 Uiso 1 1 calc R U . . . H6C H -0.254114 0.649726 0.479922 0.115 Uiso 1 1 calc R U . . . C7 C 0.10606(10) 0.69790(9) 0.43785(4) 0.0660(6) Uani 1 1 d . . . . . H7A H 0.111309 0.721640 0.448162 0.079 Uiso 1 1 calc R U . . . H7B H 0.105062 0.664910 0.443439 0.079 Uiso 1 1 calc R U . . . C8 C 0.24314(9) 0.61191(10) 0.37644(4) 0.0655(6) Uani 1 1 d . . . . . H8A H 0.268171 0.609334 0.366436 0.079 Uiso 1 1 calc R U . . . H8B H 0.244312 0.581954 0.384177 0.079 Uiso 1 1 calc R U . . . C9 C 0.0913(3) 0.4662(3) 0.50526(11) 0.0657(15) Uani 0.704(9) 1 d D U P A 1 H9A H 0.095733 0.435519 0.512396 0.079 Uiso 0.704(9) 1 calc R U P A 1 H9B H 0.074824 0.489910 0.513594 0.079 Uiso 0.704(9) 1 calc R U P A 1 C10 C -0.21303(10) 0.42891(11) 0.43390(5) 0.0744(7) Uani 1 1 d D . . . . C11 C -0.18404(10) 0.40480(10) 0.42062(4) 0.0704(7) Uani 1 1 d . . . . . H11 H -0.196748 0.376452 0.414756 0.084 Uiso 1 1 calc R U . . . C12 C 0.13880(17) 0.67799(16) 0.49019(6) 0.0502(9) Uani 0.530(4) 1 d D U P C 1 H12 H 0.132509 0.687645 0.477542 0.060 Uiso 0.530(4) 1 calc R U P C 1 C13 C 0.01607(9) 0.59832(9) 0.36597(4) 0.0631(6) Uani 1 1 d . . . . . H13A H -0.016179 0.603928 0.360151 0.076 Uiso 1 1 calc R U . . . H13B H 0.015751 0.565954 0.372096 0.076 Uiso 1 1 calc R U . . . C14 C -0.12296(10) 0.34948(9) 0.39409(4) 0.0635(6) Uani 1 1 d . . . . . H14 H -0.152537 0.335544 0.398414 0.076 Uiso 1 1 calc R U . . . C15 C -0.11223(11) 0.27557(10) 0.37228(4) 0.0739(7) Uani 1 1 d . . . . . C16 C -0.11875(8) 0.46349(8) 0.42389(3) 0.0540(5) Uani 1 1 d . . . . . C17 C 0.03389(8) 0.57534(8) 0.45952(3) 0.0501(5) Uani 1 1 d . . . . . H17 H 0.003659 0.581384 0.465574 0.060 Uiso 1 1 calc R U . . . C18 C 0.02806(11) 0.39963(9) 0.35643(4) 0.0668(6) Uani 1 1 d . . . . . H18 H 0.015097 0.371940 0.350188 0.080 Uiso 1 1 calc R U . . . C19 C 0.06458(9) 0.47985(8) 0.37439(3) 0.0561(5) Uani 1 1 d . . . . . H19 H 0.077160 0.508216 0.380286 0.067 Uiso 1 1 calc R U . . . C20 C 0.0173(3) 0.4357(3) 0.49317(10) 0.0717(15) Uani 0.704(9) 1 d D U P A 1 H20A H -0.000531 0.455701 0.502523 0.086 Uiso 0.704(9) 1 calc R U P A 1 H20B H 0.022449 0.403016 0.498648 0.086 Uiso 0.704(9) 1 calc R U P A 1 C21 C -0.0119(3) 0.4317(3) 0.47537(10) 0.0733(14) Uani 0.704(9) 1 d D U P A 1 H21A H -0.045243 0.420467 0.478383 0.088 Uiso 0.704(9) 1 calc R U P A 1 H21B H -0.014300 0.463936 0.469230 0.088 Uiso 0.704(9) 1 calc R U P A 1 C22 C 0.3384(3) 0.4981(2) 0.40598(9) 0.0873(14) Uani 0.665(3) 1 d D U P B 1 C23 C 0.1364(12) 0.3944(14) 0.3315(5) 0.113(5) Uani 0.085(4) 1 d D U P D 1 H23A H 0.140703 0.368674 0.340908 0.169 Uiso 0.085(4) 1 calc R U P D 1 H23B H 0.150610 0.383886 0.319436 0.169 Uiso 0.085(4) 1 calc R U P D 1 H23C H 0.152784 0.424043 0.335771 0.169 Uiso 0.085(4) 1 calc R U P D 1 C24 C 0.12320(8) 0.58101(8) 0.46004(3) 0.0512(5) Uani 1 1 d . . . . . C25 C 0.0767(3) 0.3472(2) 0.41362(8) 0.0862(15) Uani 0.704(9) 1 d D U P A 1 H25A H 0.057299 0.347687 0.401852 0.103 Uiso 0.704(9) 1 calc R U P A 1 H25B H 0.078197 0.313335 0.418322 0.103 Uiso 0.704(9) 1 calc R U P A 1 C26 C 0.08022(8) 0.51436(7) 0.41689(3) 0.0507(5) Uani 1 1 d D . . . . C27 C 0.26049(17) 0.70268(18) 0.49150(7) 0.0739(11) Uani 0.640(3) 1 d D U P F 1 H27 H 0.233782 0.714492 0.484332 0.089 Uiso 0.640(3) 1 calc R U P F 1 C28 C 0.22911(9) 0.69104(9) 0.41757(4) 0.0629(6) Uani 1 1 d . . . . . H28A H 0.228268 0.723492 0.411531 0.075 Uiso 1 1 calc R U . . . H28B H 0.261671 0.686304 0.423250 0.075 Uiso 1 1 calc R U . . . C29 C 0.0568(19) 0.3573(12) 0.3225(5) 0.115(6) Uani 0.085(4) 1 d D U P D 1 H29A H 0.062753 0.331745 0.331873 0.172 Uiso 0.085(4) 1 calc R U P D 1 H29B H 0.021718 0.362916 0.321372 0.172 Uiso 0.085(4) 1 calc R U P D 1 H29C H 0.069799 0.347016 0.310238 0.172 Uiso 0.085(4) 1 calc R U P D 1 C30 C 0.02669(9) 0.45423(8) 0.38322(3) 0.0535(5) Uani 1 1 d . . . . . C32 C 0.00517(9) 0.47174(7) 0.40085(3) 0.0514(5) Uani 1 1 d . . . . . C34 C 0.07618(8) 0.58983(8) 0.46832(3) 0.0521(5) Uani 1 1 d . . . . . H34 H 0.074274 0.606045 0.480138 0.063 Uiso 1 1 calc R U . . . C35 C 0.3922(3) 0.4964(4) 0.37814(14) 0.178(4) Uani 0.665(3) 1 d D U P B 1 H35A H 0.370443 0.521651 0.373248 0.267 Uiso 0.665(3) 1 calc R U P B 1 H35B H 0.404242 0.476534 0.367638 0.267 Uiso 0.665(3) 1 calc R U P B 1 H35C H 0.419651 0.511573 0.384661 0.267 Uiso 0.665(3) 1 calc R U P B 1 C36 C 0.00106(8) 0.52683(7) 0.42888(3) 0.0483(4) Uani 1 1 d . . . . . C38 C -0.05009(8) 0.51949(8) 0.42966(3) 0.0501(5) Uani 1 1 d . . . . . C40 C 0.2282(3) 0.3781(2) 0.44326(12) 0.0973(16) Uani 0.704(9) 1 d D U P A 1 H40A H 0.223624 0.346108 0.449415 0.117 Uiso 0.704(9) 1 calc R U P A 1 H40B H 0.263542 0.383344 0.441405 0.117 Uiso 0.704(9) 1 calc R U P A 1 C41 C -0.04258(8) 0.45608(8) 0.40524(3) 0.0511(5) Uani 1 1 d . . . . . C42 C 0.3953(3) 0.7311(3) 0.53605(15) 0.167(3) Uani 0.640(3) 1 d D U P F 1 H42A H 0.379927 0.707296 0.544419 0.250 Uiso 0.640(3) 1 calc R U P F 1 H42B H 0.412492 0.755485 0.543639 0.250 Uiso 0.640(3) 1 calc R U P F 1 H42C H 0.418467 0.714599 0.527725 0.250 Uiso 0.640(3) 1 calc R U P F 1 C45 C -0.08320(8) 0.55093(8) 0.44007(3) 0.0518(5) Uani 1 1 d . . . . . C47 C -0.07062(8) 0.59929(8) 0.44463(3) 0.0518(5) Uani 1 1 d . . . . . H47 H -0.039033 0.610761 0.441519 0.062 Uiso 1 1 calc R U . . . C49 C 0.02957(8) 0.50320(7) 0.41371(3) 0.0501(5) Uani 1 1 d . . . . . C50 C 0.32664(19) 0.7189(2) 0.51294(8) 0.0822(12) Uani 0.640(3) 1 d D U P F 1 C51 C 0.17389(8) 0.58964(8) 0.46392(3) 0.0553(5) Uani 1 1 d . . . . . C52 C 0.0844(4) 0.7068(3) 0.55397(11) 0.122(3) Uani 0.530(4) 1 d D U P C 1 H52A H 0.095822 0.675665 0.559000 0.182 Uiso 0.530(4) 1 calc R U P C 1 H52B H 0.054765 0.701621 0.546553 0.182 Uiso 0.530(4) 1 calc R U P C 1 H52C H 0.077388 0.729053 0.564443 0.182 Uiso 0.530(4) 1 calc R U P C 1 C53 C -0.06274(9) 0.41413(8) 0.39583(3) 0.0549(5) Uani 1 1 d . . . . . C54 C 0.3223(4) 0.7971(5) 0.53322(19) 0.189(4) Uani 0.640(3) 1 d D U P F 1 H54A H 0.308169 0.816729 0.523045 0.284 Uiso 0.640(3) 1 calc R U P F 1 H54B H 0.341485 0.818081 0.541567 0.284 Uiso 0.640(3) 1 calc R U P F 1 H54C H 0.296167 0.781680 0.540474 0.284 Uiso 0.640(3) 1 calc R U P F 1 C55 C 0.4840(3) 0.6888(5) 0.48231(14) 0.192(4) Uani 0.654(3) 1 d D U P G 1 H55A H 0.468054 0.720302 0.480572 0.288 Uiso 0.654(3) 1 calc R U P G 1 H55B H 0.518376 0.693856 0.485406 0.288 Uiso 0.654(3) 1 calc R U P G 1 H55C H 0.468154 0.671066 0.492620 0.288 Uiso 0.654(3) 1 calc R U P G 1 C57 C -0.07033(8) 0.48027(8) 0.41947(3) 0.0512(5) Uani 1 1 d . . . . . C59 C 0.12292(8) 0.55606(7) 0.44273(3) 0.0505(5) Uani 1 1 d D . . . . C61 C 0.08401(10) 0.46493(9) 0.35739(3) 0.0642(6) Uani 1 1 d . . . . . H61 H 0.109753 0.483098 0.351887 0.077 Uiso 1 1 calc R U . . . C63 C -0.10789(9) 0.39419(8) 0.40173(3) 0.0580(5) Uani 1 1 d . . . . . C65 C -0.10259(9) 0.63033(9) 0.45345(3) 0.0554(5) Uani 1 1 d . . . . . H65 H -0.092744 0.662671 0.456214 0.066 Uiso 1 1 calc R U . . . C67 C 0.00700(9) 0.41397(8) 0.37367(3) 0.0567(5) Uani 1 1 d . . . . . C69 C 0.30966(14) 0.63799(16) 0.50170(6) 0.0653(9) Uani 0.640(3) 1 d D U P F 1 H69 H 0.317440 0.604337 0.501840 0.078 Uiso 0.640(3) 1 calc R U P F 1 C70 C -0.13127(8) 0.53579(9) 0.44401(3) 0.0540(5) Uani 1 1 d . . . . . C71 C 0.28715(18) 0.73492(19) 0.50251(8) 0.0835(11) Uani 0.640(3) 1 d D U P F 1 H71 H 0.278190 0.768272 0.502895 0.100 Uiso 0.640(3) 1 calc R U P F 1 C72 C 0.20260(8) 0.56678(8) 0.44889(3) 0.0548(5) Uani 1 1 d . . . . . C73 C 0.11949(19) 0.70431(15) 0.50499(6) 0.0532(10) Uani 0.530(4) 1 d D U P C 1 H73 H 0.099651 0.731715 0.502275 0.064 Uiso 0.530(4) 1 calc R U P C 1 C74 C 0.19749(9) 0.61728(10) 0.47788(3) 0.0616(6) Uani 1 1 d D . . . . C75 C 0.4119(2) 0.5869(3) 0.46374(10) 0.1247(17) Uani 0.654(3) 1 d D U P G 1 H75 H 0.435909 0.562207 0.464982 0.150 Uiso 0.654(3) 1 calc R U P G 1 C76 C 0.16984(8) 0.54496(8) 0.43563(3) 0.0537(5) Uani 1 1 d D . . . . C77 C 0.3929(2) 0.6697(3) 0.45933(9) 0.1143(17) Uani 0.654(3) 1 d D U P G 1 H77 H 0.401618 0.702859 0.457602 0.137 Uiso 0.654(3) 1 calc R U P G 1 C78 C -0.13747(9) 0.42016(8) 0.41555(3) 0.0591(5) Uani 1 1 d . . . . . C79 C 0.3569(2) 0.7559(2) 0.52429(9) 0.1065(16) Uani 0.640(3) 1 d D U P F 1 C80 C 0.3815(4) 0.7909(4) 0.50943(14) 0.160(3) Uani 0.640(3) 1 d D U P F 1 H80A H 0.404971 0.772519 0.501859 0.240 Uiso 0.640(3) 1 calc R U P F 1 H80B H 0.398229 0.817264 0.516069 0.240 Uiso 0.640(3) 1 calc R U P F 1 H80C H 0.356438 0.804576 0.501134 0.240 Uiso 0.640(3) 1 calc R U P F 1 C81 C 0.4947(3) 0.6908(4) 0.44759(15) 0.174(4) Uani 0.654(3) 1 d D U P G 1 H81A H 0.493045 0.671847 0.435877 0.260 Uiso 0.654(3) 1 calc R U P G 1 H81B H 0.528074 0.702383 0.449482 0.260 Uiso 0.654(3) 1 calc R U P G 1 H81C H 0.472639 0.718623 0.446738 0.260 Uiso 0.654(3) 1 calc R U P G 1 C83 C 0.2833(5) 0.5479(3) 0.43357(11) 0.0604(12) Uani 0.665(3) 1 d D U P B 1 C86 C 0.08045(8) 0.54265(7) 0.43361(3) 0.0497(5) Uani 1 1 d D . . . . C88 C -0.16286(9) 0.56843(9) 0.45340(3) 0.0574(5) Uani 1 1 d . . . . . H88 H -0.194771 0.557596 0.456357 0.069 Uiso 1 1 calc R U . . . C90 C 0.17037(9) 0.51623(8) 0.41870(3) 0.0557(5) Uani 1 1 d D . . . . H90 H 0.200752 0.507484 0.413300 0.067 Uiso 1 1 calc R U . A 1 C92 C 0.13823(10) 0.58946(10) 0.34595(3) 0.0643(6) Uani 1 1 d . . . . . H92A H 0.140280 0.621638 0.339730 0.077 Uiso 1 1 calc R U . . . H92B H 0.131543 0.564653 0.336157 0.077 Uiso 1 1 calc R U . . . C94 C 0.1553(3) 0.6490(4) 0.52706(14) 0.0594(17) Uani 0.530(4) 1 d D U P C 1 H94 H 0.160922 0.638105 0.539597 0.071 Uiso 0.530(4) 1 calc R U P C 1 C96 C 0.18505(10) 0.57822(10) 0.35571(4) 0.0659(6) Uani 1 1 d . . . . . H96A H 0.181983 0.547514 0.362907 0.079 Uiso 1 1 calc R U . . . H96B H 0.211362 0.574242 0.346294 0.079 Uiso 1 1 calc R U . . . C98 C -0.15003(9) 0.61479(9) 0.45847(3) 0.0585(6) Uani 1 1 d . . . . . C100 C -0.00884(9) 0.63413(9) 0.39447(4) 0.0674(6) Uani 1 1 d . . . . . H10A H -0.006212 0.603325 0.401632 0.081 Uiso 1 1 calc R U . . . H10B H -0.042175 0.636549 0.389272 0.081 Uiso 1 1 calc R U . . . C102 C 0.05909(10) 0.70848(9) 0.42806(4) 0.0688(6) Uani 1 1 d . . . . . H10C H 0.032988 0.712866 0.437538 0.083 Uiso 1 1 calc R U . . . H10D H 0.062082 0.739014 0.420749 0.083 Uiso 1 1 calc R U . . . C104 C 0.00108(9) 0.67584(9) 0.40703(4) 0.0665(6) Uani 1 1 d . . . . . H10E H 0.000852 0.706337 0.399595 0.080 Uiso 1 1 calc R U . . . H10F H -0.024644 0.678132 0.416766 0.080 Uiso 1 1 calc R U . . . C106 C 0.1680(5) 0.6366(3) 0.49382(14) 0.0542(16) Uani 0.530(4) 1 d D U P C 1 C109 C 0.25372(9) 0.57193(9) 0.44895(4) 0.0614(6) Uani 1 1 d D . . . . C110 C 0.0729(18) 0.4442(13) 0.3143(4) 0.110(5) Uani 0.085(4) 1 d D U P D 1 H11C H 0.082603 0.432611 0.301730 0.165 Uiso 0.085(4) 1 calc R U P D 1 H11D H 0.038238 0.452494 0.314150 0.165 Uiso 0.085(4) 1 calc R U P D 1 H11E H 0.091944 0.473142 0.317535 0.165 Uiso 0.085(4) 1 calc R U P D 1 C111 C 0.12788(8) 0.50083(8) 0.40999(3) 0.0540(5) Uani 1 1 d D . . . . H111 H 0.130149 0.480715 0.399121 0.065 Uiso 1 1 calc R U . A 1 C112 C 0.2024(3) 0.3788(2) 0.42435(10) 0.0967(16) Uani 0.704(9) 1 d D U P A 1 H11F H 0.203420 0.411962 0.418923 0.116 Uiso 0.704(9) 1 calc R U P A 1 H11G H 0.218805 0.356364 0.415450 0.116 Uiso 0.704(9) 1 calc R U P A 1 C113 C -0.18467(10) 0.65007(10) 0.46843(4) 0.0682(7) Uani 1 1 d . . . . . C114 C -0.2741(6) 0.4074(7) 0.4566(2) 0.121(4) Uani 0.303(7) 1 d D U P E 1 H11H H -0.261055 0.376423 0.461117 0.181 Uiso 0.303(7) 1 calc R U P E 1 H11I H -0.309162 0.408755 0.459098 0.181 Uiso 0.303(7) 1 calc R U P E 1 H11J H -0.257913 0.434302 0.463125 0.181 Uiso 0.303(7) 1 calc R U P E 1 C115 C 0.19074(10) 0.68783(9) 0.43253(4) 0.0643(6) Uani 1 1 d . . . . . H11A H 0.189161 0.654271 0.437559 0.077 Uiso 1 1 calc R U . . . H11B H 0.198764 0.710051 0.443080 0.077 Uiso 1 1 calc R U . . . C116 C 0.34413(17) 0.6577(2) 0.45877(7) 0.0920(14) Uani 0.654(3) 1 d D U P G 1 H116 H 0.320686 0.682072 0.456075 0.110 Uiso 0.654(3) 1 calc R U P G 1 C117 C -0.19404(9) 0.47034(10) 0.44194(4) 0.0660(6) Uani 1 1 d . . . . . H117 H -0.212834 0.486969 0.451162 0.079 Uiso 1 1 calc R U . . . C118 C 0.4271(2) 0.6388(3) 0.46206(13) 0.1262(19) Uani 0.654(3) 1 d D U P G 1 C119 C -0.09623(10) 0.32490(9) 0.38044(4) 0.0643(6) Uani 1 1 d . . . . . C120 C -0.2788(5) 0.3647(5) 0.4258(2) 0.117(4) Uani 0.303(7) 1 d D U P E 1 H12C H -0.273414 0.368369 0.412192 0.175 Uiso 0.303(7) 1 calc R U P E 1 H12D H -0.313164 0.357162 0.428114 0.175 Uiso 0.303(7) 1 calc R U P E 1 H12E H -0.258549 0.338127 0.430617 0.175 Uiso 0.303(7) 1 calc R U P E 1 C121 C 0.25306(9) 0.65510(10) 0.38850(4) 0.0644(6) Uani 1 1 d . . . . . H12A H 0.286965 0.654076 0.393189 0.077 Uiso 1 1 calc R U . . . H12B H 0.248732 0.685296 0.381075 0.077 Uiso 1 1 calc R U . . . C122 C 0.33680(15) 0.66983(19) 0.51264(6) 0.0758(11) Uani 0.640(3) 1 d D U P F 1 H122 H 0.362859 0.657601 0.520053 0.091 Uiso 0.640(3) 1 calc R U P F 1 C123 C -0.05385(10) 0.34629(9) 0.37400(4) 0.0629(6) Uani 1 1 d . . . . . H123 H -0.035896 0.330503 0.364320 0.075 Uiso 1 1 calc R U . . . C124 C 0.1664(3) 0.7372(3) 0.55512(10) 0.114(2) Uani 0.530(4) 1 d D U P C 1 H12F H 0.193816 0.752058 0.548415 0.170 Uiso 0.530(4) 1 calc R U P C 1 H12G H 0.176514 0.705952 0.560457 0.170 Uiso 0.530(4) 1 calc R U P C 1 H12H H 0.155808 0.758876 0.565322 0.170 Uiso 0.530(4) 1 calc R U P C 1 C125 C 0.06663(12) 0.42374(9) 0.34812(4) 0.0708(7) Uani 1 1 d D . . . . C126 C 0.36195(17) 0.5741(3) 0.46348(8) 0.1008(15) Uani 0.654(3) 1 d D U P G 1 H126 H 0.351902 0.541099 0.464268 0.121 Uiso 0.654(3) 1 calc R U P G 1 C127 C 0.27568(9) 0.60148(10) 0.46252(4) 0.0673(6) Uani 1 1 d D . . . . C128 C 0.24765(10) 0.62460(11) 0.47676(4) 0.0693(6) Uani 1 1 d D . . . . C129 C 0.3653(3) 0.4653(3) 0.39143(12) 0.134(2) Uani 0.665(3) 1 d D U P B 1 C130 C 0.1061(3) 0.7814(2) 0.53704(10) 0.094(2) Uani 0.530(4) 1 d D U P C 1 H13C H 0.098299 0.797887 0.548926 0.142 Uiso 0.530(4) 1 calc R U P C 1 H13D H 0.077018 0.779974 0.529075 0.142 Uiso 0.530(4) 1 calc R U P C 1 H13E H 0.131745 0.799449 0.530441 0.142 Uiso 0.530(4) 1 calc R U P C 1 C131 C -0.2984(4) 0.4539(5) 0.4285(2) 0.095(3) Uani 0.303(7) 1 d D U P E 1 H13F H -0.290594 0.483868 0.435332 0.143 Uiso 0.303(7) 1 calc R U P E 1 H13G H -0.332636 0.445538 0.430577 0.143 Uiso 0.303(7) 1 calc R U P E 1 H13H H -0.292690 0.458744 0.414964 0.143 Uiso 0.303(7) 1 calc R U P E 1 C132 C 0.4801(3) 0.6591(4) 0.46401(14) 0.153(2) Uani 0.654(3) 1 d D U P G 1 C133 C 0.3923(4) 0.4249(4) 0.40175(15) 0.175(3) Uani 0.665(3) 1 d D U P B 1 H13I H 0.417928 0.439036 0.409622 0.262 Uiso 0.665(3) 1 calc R U P B 1 H13J H 0.406813 0.402684 0.392510 0.262 Uiso 0.665(3) 1 calc R U P B 1 H13K H 0.369400 0.406917 0.409742 0.262 Uiso 0.665(3) 1 calc R U P B 1 C134 C 0.3238(4) 0.4390(4) 0.37973(14) 0.200(4) Uani 0.665(3) 1 d D U P B 1 H13L H 0.301926 0.421920 0.388405 0.300 Uiso 0.665(3) 1 calc R U P B 1 H13M H 0.338438 0.415641 0.370977 0.300 Uiso 0.665(3) 1 calc R U P B 1 H13N H 0.305319 0.463315 0.372575 0.300 Uiso 0.665(3) 1 calc R U P B 1 C135 C 0.5158(3) 0.6173(4) 0.46419(19) 0.181(4) Uani 0.654(3) 1 d D U P G 1 H13O H 0.507580 0.594914 0.474488 0.271 Uiso 0.654(3) 1 calc R U P G 1 H13P H 0.548763 0.629866 0.466079 0.271 Uiso 0.654(3) 1 calc R U P G 1 H13Q H 0.514166 0.599913 0.452118 0.271 Uiso 0.654(3) 1 calc R U P G 1 C140 C -0.16132(12) 0.66864(13) 0.48656(4) 0.0861(9) Uani 1 1 d . . . . . H14A H -0.154834 0.641182 0.495017 0.129 Uiso 1 1 calc R U . . . H14B H -0.183403 0.691555 0.492785 0.129 Uiso 1 1 calc R U . . . H14C H -0.130692 0.685117 0.483540 0.129 Uiso 1 1 calc R U . . . C142 C 0.05463(10) 0.60001(10) 0.35124(4) 0.0654(6) Uani 1 1 d . . . . . H14D H 0.047428 0.575871 0.341247 0.078 Uiso 1 1 calc R U . . . H14E H 0.055377 0.632670 0.345366 0.078 Uiso 1 1 calc R U . . . C145 C -0.07132(13) 0.23872(11) 0.37439(6) 0.0928(10) Uani 1 1 d . . . . . H14F H -0.060840 0.237517 0.387606 0.139 Uiso 1 1 calc R U . . . H14G H -0.043849 0.248358 0.366406 0.139 Uiso 1 1 calc R U . . . H14H H -0.082915 0.206536 0.370504 0.139 Uiso 1 1 calc R U . . . C147 C -0.19564(12) 0.69251(11) 0.45508(4) 0.0811(8) Uani 1 1 d . . . . . H14I H -0.218469 0.714923 0.461183 0.122 Uiso 1 1 calc R U . . . H14J H -0.210076 0.680004 0.443400 0.122 Uiso 1 1 calc R U . . . H14K H -0.165399 0.709761 0.452128 0.122 Uiso 1 1 calc R U . . . C149 C -0.15708(13) 0.25487(11) 0.38237(5) 0.0860(9) Uani 1 1 d . . . . . H14L H -0.165961 0.223643 0.376662 0.129 Uiso 1 1 calc R U . . . H14M H -0.184262 0.277683 0.381114 0.129 Uiso 1 1 calc R U . . . H14N H -0.149647 0.250062 0.395776 0.129 Uiso 1 1 calc R U . . . C151 C 0.28199(13) 0.49621(13) 0.43193(6) 0.0627(9) Uani 0.665(3) 1 d D U P B 1 H151 H 0.261484 0.477990 0.440081 0.075 Uiso 0.665(3) 1 calc R U P B 1 C152 C 0.32912(10) 0.61052(14) 0.46208(5) 0.0856(8) Uani 1 1 d . U . . . C154 C 0.0821(13) 0.4046(11) 0.3288(3) 0.105(4) Uani 0.085(4) 1 d D U P D 1 C156 C -0.2655(5) 0.4117(6) 0.4358(3) 0.097(3) Uani 0.303(7) 1 d D U P E 1 C158 C 0.2720(2) 0.65387(19) 0.49075(7) 0.0648(12) Uani 0.640(3) 1 d D U P F 1 C160 C 0.1268(3) 0.36600(19) 0.40995(7) 0.0852(15) Uani 0.704(9) 1 d D U P A 1 H16A H 0.142845 0.345875 0.400186 0.102 Uiso 0.704(9) 1 calc R U P A 1 H16B H 0.125052 0.399882 0.405282 0.102 Uiso 0.704(9) 1 calc R U P A 1 C163 C 0.0090(3) 0.3605(2) 0.43288(10) 0.0838(15) Uani 0.704(9) 1 d D U P A 1 H16C H 0.012471 0.329066 0.439592 0.101 Uiso 0.704(9) 1 calc R U P A 1 H16D H -0.011560 0.355128 0.421589 0.101 Uiso 0.704(9) 1 calc R U P A 1 C165 C 0.30997(15) 0.47219(15) 0.41871(6) 0.0698(10) Uani 0.665(3) 1 d D U P B 1 H165 H 0.309775 0.437655 0.418312 0.084 Uiso 0.665(3) 1 calc R U P B 1 C167 C 0.1240(3) 0.7291(4) 0.54126(13) 0.0806(19) Uani 0.530(4) 1 d D U P C 1 C169 C -0.12399(16) 0.28181(13) 0.35126(5) 0.1000(11) Uani 1 1 d . . . . . H16E H -0.094536 0.291622 0.344468 0.150 Uiso 1 1 calc R U . . . H16F H -0.149031 0.306857 0.349746 0.150 Uiso 1 1 calc R U . . . H16G H -0.135914 0.250928 0.346136 0.150 Uiso 1 1 calc R U . . . C172 C 0.2123(3) 0.4627(2) 0.48300(11) 0.0827(15) Uani 0.704(9) 1 d D U P A 1 H17A H 0.232483 0.470241 0.494205 0.099 Uiso 0.704(9) 1 calc R U P A 1 H17B H 0.210619 0.492077 0.474962 0.099 Uiso 0.704(9) 1 calc R U P A 1 C175 C 0.31112(15) 0.57224(15) 0.42058(6) 0.0623(9) Uani 0.665(3) 1 d D U P B 1 H175 H 0.311210 0.606788 0.420690 0.075 Uiso 0.665(3) 1 calc R U P B 1 C177 C 0.1400(3) 0.4858(3) 0.49922(12) 0.0696(14) Uani 0.704(9) 1 d D U P A 1 H17C H 0.135565 0.515016 0.491258 0.084 Uiso 0.704(9) 1 calc R U P A 1 H17D H 0.159384 0.494997 0.510447 0.084 Uiso 0.704(9) 1 calc R U P A 1 C179 C -0.0141(3) 0.3966(3) 0.44542(9) 0.0802(14) Uani 0.704(9) 1 d D U P A 1 H17E H -0.013086 0.429118 0.439419 0.096 Uiso 0.704(9) 1 calc R U P A 1 H17F H -0.048540 0.387800 0.447555 0.096 Uiso 0.704(9) 1 calc R U P A 1 C184 C 0.2343(3) 0.4215(3) 0.47220(10) 0.0886(15) Uani 0.704(9) 1 d D U P A 1 H18A H 0.268999 0.428480 0.469675 0.106 Uiso 0.704(9) 1 calc R U P A 1 H18B H 0.232306 0.391322 0.479757 0.106 Uiso 0.704(9) 1 calc R U P A 1 C185 C 0.33900(18) 0.54818(17) 0.40736(7) 0.0761(11) Uani 0.665(3) 1 d D U P B 1 H185 H 0.359009 0.566434 0.399030 0.091 Uiso 0.665(3) 1 calc R U P B 1 Rb2X Rb 0.0880(8) 0.4339(4) 0.45210(12) 0.06855(17) Uani 0.040(3) 1 d . . P A 2 O2 O 0.0583(6) 0.4545(8) 0.48816(17) 0.065(2) Uani 0.296(9) 1 d D U P A 2 O5 O 0.2161(5) 0.4263(5) 0.45928(18) 0.092(2) Uani 0.296(9) 1 d D U P A 2 O9 O 0.1608(5) 0.4560(6) 0.49096(16) 0.072(2) Uani 0.296(9) 1 d D U P A 2 O15 O 0.0186(5) 0.3893(5) 0.46044(18) 0.072(2) Uani 0.296(9) 1 d D U P A 2 O16 O 0.0745(4) 0.3748(3) 0.42712(16) 0.081(2) Uani 0.296(9) 1 d D U P A 2 O18 O 0.1740(5) 0.3685(4) 0.43120(18) 0.097(2) Uani 0.296(9) 1 d D U P A 2 C31 C 0.3253(3) 0.7507(4) 0.50539(13) 0.0914(18) Uani 0.360(3) 1 d D U P F 2 C33 C 0.3147(3) 0.5066(3) 0.44402(14) 0.0823(19) Uani 0.335(3) 1 d D U P B 2 H33 H 0.317067 0.501189 0.457231 0.099 Uiso 0.335(3) 1 calc R U P B 2 C37 C 0.1428(4) 0.7721(3) 0.53780(12) 0.109(3) Uani 0.470(4) 1 d D U P C 2 H37A H 0.176918 0.761973 0.537260 0.164 Uiso 0.470(4) 1 calc R U P C 2 H37B H 0.138189 0.794659 0.548369 0.164 Uiso 0.470(4) 1 calc R U P C 2 H37C H 0.133965 0.788345 0.525963 0.164 Uiso 0.470(4) 1 calc R U P C 2 C39 C 0.0016(6) 0.3930(7) 0.44150(19) 0.076(2) Uani 0.296(9) 1 d D U P A 2 H39A H 0.007005 0.426575 0.436885 0.091 Uiso 0.296(9) 1 calc R U P A 2 H39B H -0.033818 0.386631 0.441241 0.091 Uiso 0.296(9) 1 calc R U P A 2 C43 C 0.1462(3) 0.7237(3) 0.50785(9) 0.0809(15) Uani 0.470(4) 1 d D U P C 2 H43 H 0.141120 0.757737 0.506913 0.097 Uiso 0.470(4) 1 calc R U P C 2 C44 C 0.5124(5) 0.5860(7) 0.4538(2) 0.141(5) Uani 0.346(3) 1 d D U P G 2 H44A H 0.502778 0.552800 0.457045 0.211 Uiso 0.346(3) 1 calc R U P G 2 H44B H 0.547860 0.589090 0.454671 0.211 Uiso 0.346(3) 1 calc R U P G 2 H44C H 0.502054 0.593328 0.440829 0.211 Uiso 0.346(3) 1 calc R U P G 2 C46 C -0.2963(2) 0.4217(4) 0.42160(12) 0.146(3) Uani 0.697(7) 1 d D U P E 2 H46A H -0.296740 0.456721 0.419020 0.218 Uiso 0.697(7) 1 calc R U P E 2 H46B H -0.329578 0.410372 0.423933 0.218 Uiso 0.697(7) 1 calc R U P E 2 H46C H -0.282787 0.404450 0.410694 0.218 Uiso 0.697(7) 1 calc R U P E 2 C48 C 0.1034(2) 0.35315(13) 0.33114(7) 0.127(2) Uani 0.915(4) 1 d D U P D 2 H48A H 0.116755 0.341881 0.319082 0.191 Uiso 0.915(4) 1 calc R U P D 2 H48B H 0.075200 0.333177 0.334538 0.191 Uiso 0.915(4) 1 calc R U P D 2 H48C H 0.128268 0.350338 0.340990 0.191 Uiso 0.915(4) 1 calc R U P D 2 C56 C 0.3558(8) 0.8377(6) 0.5055(3) 0.203(6) Uani 0.360(3) 1 d D U P F 2 H56A H 0.376386 0.832357 0.494384 0.305 Uiso 0.360(3) 1 calc R U P F 2 H56B H 0.370043 0.863367 0.513349 0.305 Uiso 0.360(3) 1 calc R U P F 2 H56C H 0.323209 0.847498 0.501434 0.305 Uiso 0.360(3) 1 calc R U P F 2 C58 C 0.1723(6) 0.6474(3) 0.49319(15) 0.0593(19) Uani 0.470(4) 1 d D U P C 2 C60 C 0.4333(4) 0.6167(8) 0.4671(2) 0.129(2) Uani 0.346(3) 1 d D U P G 2 C62 C 0.2883(4) 0.5552(4) 0.41868(14) 0.0743(17) Uani 0.335(3) 1 d D U P B 2 H62 H 0.272214 0.583879 0.414505 0.089 Uiso 0.335(3) 1 calc R U P B 2 C64 C 0.4319(3) 0.4797(4) 0.40272(19) 0.118(4) Uani 0.335(3) 1 d D U P B 2 H64A H 0.438605 0.514418 0.404392 0.177 Uiso 0.335(3) 1 calc R U P B 2 H64B H 0.455386 0.465767 0.393841 0.177 Uiso 0.335(3) 1 calc R U P B 2 H64C H 0.434552 0.463078 0.414916 0.177 Uiso 0.335(3) 1 calc R U P B 2 C66 C -0.0085(7) 0.4204(7) 0.4721(2) 0.071(2) Uani 0.296(9) 1 d D U P A 2 H66A H -0.041649 0.407044 0.473804 0.085 Uiso 0.296(9) 1 calc R U P A 2 H66B H -0.011336 0.452739 0.466099 0.085 Uiso 0.296(9) 1 calc R U P A 2 C68 C 0.2417(6) 0.3859(6) 0.4512(2) 0.098(2) Uani 0.296(9) 1 d D U P A 2 H68A H 0.234568 0.355618 0.458226 0.117 Uiso 0.296(9) 1 calc R U P A 2 H68B H 0.277205 0.391656 0.451423 0.117 Uiso 0.296(9) 1 calc R U P A 2 C82 C 0.2962(3) 0.7103(3) 0.47726(12) 0.0760(17) Uani 0.360(3) 1 d D U P F 2 H82 H 0.293974 0.710480 0.463869 0.091 Uiso 0.360(3) 1 calc R U P F 2 C84 C 0.2775(3) 0.6773(3) 0.50666(11) 0.0803(15) Uani 0.360(3) 1 d D U P F 2 H84 H 0.261307 0.654135 0.514370 0.096 Uiso 0.360(3) 1 calc R U P F 2 C85 C 0.4043(4) 0.7666(6) 0.5194(3) 0.147(4) Uani 0.360(3) 1 d D U P F 2 H85A H 0.414065 0.768617 0.532691 0.220 Uiso 0.360(3) 1 calc R U P F 2 H85B H 0.428366 0.783499 0.511560 0.220 Uiso 0.360(3) 1 calc R U P F 2 H85C H 0.402530 0.732391 0.515581 0.220 Uiso 0.360(3) 1 calc R U P F 2 C87 C 0.1430(4) 0.6503(4) 0.52561(16) 0.063(2) Uani 0.470(4) 1 d D U P C 2 H87 H 0.134925 0.633524 0.536909 0.076 Uiso 0.470(4) 1 calc R U P C 2 C89 C 0.1243(3) 0.7035(2) 0.55942(7) 0.0693(15) Uani 0.470(4) 1 d D U P C 2 H89A H 0.106873 0.672593 0.560861 0.104 Uiso 0.470(4) 1 calc R U P C 2 H89B H 0.115596 0.725287 0.569834 0.104 Uiso 0.470(4) 1 calc R U P C 2 H89C H 0.159388 0.697457 0.559601 0.104 Uiso 0.470(4) 1 calc R U P C 2 C91 C 0.3581(3) 0.6035(5) 0.48097(17) 0.114(2) Uani 0.346(3) 1 d D U P G 2 H91 H 0.341378 0.591067 0.491672 0.137 Uiso 0.346(3) 1 calc R U P G 2 C93 C 0.3582(3) 0.6275(5) 0.44909(17) 0.105(2) Uani 0.346(3) 1 d D U P G 2 H93 H 0.344047 0.635848 0.437292 0.126 Uiso 0.346(3) 1 calc R U P G 2 C95 C 0.5061(6) 0.6732(7) 0.4611(3) 0.165(4) Uani 0.346(3) 1 d D U P G 2 H95A H 0.505094 0.675065 0.447282 0.247 Uiso 0.346(3) 1 calc R U P G 2 H95B H 0.539500 0.678284 0.465466 0.247 Uiso 0.346(3) 1 calc R U P G 2 H95C H 0.484946 0.698387 0.466452 0.247 Uiso 0.346(3) 1 calc R U P G 2 C97 C 0.3436(7) 0.4897(5) 0.41108(19) 0.094(2) Uani 0.335(3) 1 d D U P B 2 C99 C 0.3661(7) 0.4187(5) 0.3907(3) 0.141(4) Uani 0.335(3) 1 d D U P B 2 H99A H 0.370872 0.398706 0.401958 0.212 Uiso 0.335(3) 1 calc R U P B 2 H99B H 0.386152 0.406010 0.380336 0.212 Uiso 0.335(3) 1 calc R U P B 2 H99C H 0.331732 0.417667 0.386941 0.212 Uiso 0.335(3) 1 calc R U P B 2 C101 C -0.26463(17) 0.35651(18) 0.44279(8) 0.0888(16) Uani 0.697(7) 1 d D U P E 2 H10G H -0.251904 0.339754 0.431625 0.133 Uiso 0.697(7) 1 calc R U P E 2 H10H H -0.297994 0.345665 0.445230 0.133 Uiso 0.697(7) 1 calc R U P E 2 H10I H -0.244180 0.348948 0.453737 0.133 Uiso 0.697(7) 1 calc R U P E 2 C103 C 0.0158(8) 0.4252(8) 0.4909(3) 0.070(2) Uani 0.296(9) 1 d D U P A 2 H10J H -0.006351 0.440909 0.500071 0.084 Uiso 0.296(9) 1 calc R U P A 2 H10K H 0.025018 0.392812 0.495830 0.084 Uiso 0.296(9) 1 calc R U P A 2 C105 C 0.2069(6) 0.4757(6) 0.4870(3) 0.080(2) Uani 0.296(9) 1 d D U P A 2 H10L H 0.223088 0.485799 0.498847 0.096 Uiso 0.296(9) 1 calc R U P A 2 H10M H 0.203616 0.504541 0.478743 0.096 Uiso 0.296(9) 1 calc R U P A 2 C107 C 0.2359(6) 0.4382(6) 0.4775(2) 0.088(2) Uani 0.296(9) 1 d D U P A 2 H10N H 0.269698 0.450057 0.475946 0.105 Uiso 0.296(9) 1 calc R U P A 2 H10O H 0.236857 0.408639 0.485440 0.105 Uiso 0.296(9) 1 calc R U P A 2 C108 C 0.08760(19) 0.40662(14) 0.32928(5) 0.0952(12) Uani 0.915(4) 1 d D U P D 2 C136 C 0.2746(4) 0.6717(4) 0.48698(13) 0.069(2) Uani 0.360(3) 1 d D U P F 2 C137 C 0.3209(3) 0.7486(3) 0.48600(12) 0.084(2) Uani 0.360(3) 1 d D U P F 2 H137 H 0.334931 0.773596 0.478482 0.101 Uiso 0.360(3) 1 calc R U P F 2 C138 C 0.3029(4) 0.7149(4) 0.51559(15) 0.0877(19) Uani 0.360(3) 1 d D U P F 2 H138 H 0.304682 0.715565 0.528987 0.105 Uiso 0.360(3) 1 calc R U P F 2 C139 C 0.3382(7) 0.7797(8) 0.5388(2) 0.152(5) Uani 0.360(3) 1 d D U P F 2 H13R H 0.303217 0.773223 0.539720 0.228 Uiso 0.360(3) 1 calc R U P F 2 H13S H 0.346410 0.807812 0.546717 0.228 Uiso 0.360(3) 1 calc R U P F 2 H13T H 0.356343 0.751200 0.543177 0.228 Uiso 0.360(3) 1 calc R U P F 2 C141 C 0.3525(4) 0.7914(5) 0.51675(17) 0.118(3) Uani 0.360(3) 1 d D U P F 2 C143 C 0.1638(3) 0.6975(3) 0.49269(9) 0.0799(15) Uani 0.470(4) 1 d D U P C 2 H143 H 0.170400 0.714467 0.481286 0.096 Uiso 0.470(4) 1 calc R U P C 2 C144 C 0.1364(5) 0.6992(4) 0.52438(13) 0.0683(19) Uani 0.470(4) 1 d D U P C 2 C146 C 0.1616(4) 0.6251(5) 0.51021(14) 0.063(2) Uani 0.470(4) 1 d D U P C 2 H146 H 0.167336 0.591137 0.511423 0.075 Uiso 0.470(4) 1 calc R U P C 2 C148 C 0.1101(4) 0.7270(4) 0.54064(14) 0.080(2) Uani 0.470(4) 1 d D U P C 2 C150 C 0.0567(3) 0.7342(2) 0.53846(8) 0.090(2) Uani 0.470(4) 1 d D U P C 2 H15A H 0.050293 0.752865 0.526933 0.135 Uiso 0.470(4) 1 calc R U P C 2 H15B H 0.044080 0.751997 0.549401 0.135 Uiso 0.470(4) 1 calc R U P C 2 H15C H 0.040619 0.702483 0.537602 0.135 Uiso 0.470(4) 1 calc R U P C 2 C153 C 0.4072(4) 0.6149(6) 0.48270(19) 0.135(3) Uani 0.346(3) 1 d D U P G 2 H153 H 0.421420 0.621050 0.494684 0.161 Uiso 0.346(3) 1 calc R U P G 2 C155 C 0.4078(4) 0.6344(6) 0.45099(19) 0.124(2) Uani 0.346(3) 1 d D U P G 2 H155 H 0.425141 0.651161 0.441382 0.148 Uiso 0.346(3) 1 calc R U P G 2 C157 C 0.4881(4) 0.6223(6) 0.4676(2) 0.140(3) Uani 0.346(3) 1 d D U P G 2 C159 C 0.5022(5) 0.6206(8) 0.4873(2) 0.166(5) Uani 0.346(3) 1 d D U P G 2 H15D H 0.477379 0.636911 0.495005 0.248 Uiso 0.346(3) 1 calc R U P G 2 H15E H 0.533465 0.637106 0.488976 0.248 Uiso 0.346(3) 1 calc R U P G 2 H15F H 0.505153 0.586636 0.491368 0.248 Uiso 0.346(3) 1 calc R U P G 2 C161 C 0.2833(10) 0.5417(7) 0.4366(2) 0.067(2) Uani 0.335(3) 1 d D U P B 2 C162 C 0.3159(4) 0.5293(4) 0.40588(15) 0.0854(18) Uani 0.335(3) 1 d D U P B 2 H162 H 0.315862 0.539125 0.393019 0.102 Uiso 0.335(3) 1 calc R U P B 2 C164 C 0.3429(4) 0.4797(4) 0.43106(15) 0.093(2) Uani 0.335(3) 1 d D U P B 2 H164 H 0.362316 0.453759 0.435718 0.112 Uiso 0.335(3) 1 calc R U P B 2 C166 C 0.3813(4) 0.4733(5) 0.3951(2) 0.119(3) Uani 0.335(3) 1 d D U P B 2 C168 C 0.3704(8) 0.4940(9) 0.3749(3) 0.175(3) Uani 0.335(3) 1 d D U P B 2 H16H H 0.336212 0.488229 0.371758 0.262 Uiso 0.335(3) 1 calc R U P B 2 H16I H 0.391247 0.477743 0.365645 0.262 Uiso 0.335(3) 1 calc R U P B 2 H16J H 0.376977 0.529028 0.374775 0.262 Uiso 0.335(3) 1 calc R U P B 2 C170 C -0.2644(2) 0.4115(3) 0.43933(11) 0.0937(18) Uani 0.697(7) 1 d D U P E 2 C171 C -0.2837(2) 0.4350(3) 0.45716(11) 0.119(2) Uani 0.697(7) 1 d D U P E 2 H17G H -0.261481 0.428209 0.467658 0.179 Uiso 0.697(7) 1 calc R U P E 2 H17H H -0.315895 0.421658 0.460059 0.179 Uiso 0.697(7) 1 calc R U P E 2 H17I H -0.286204 0.470181 0.455293 0.179 Uiso 0.697(7) 1 calc R U P E 2 C173 C 0.0832(7) 0.4581(9) 0.5055(3) 0.067(2) Uani 0.296(9) 1 d D U P A 2 H17J H 0.090891 0.425348 0.510451 0.080 Uiso 0.296(9) 1 calc R U P A 2 H17K H 0.062995 0.475420 0.514923 0.080 Uiso 0.296(9) 1 calc R U P A 2 C174 C 0.1529(6) 0.3671(5) 0.4130(2) 0.090(2) Uani 0.296(9) 1 d D U P A 2 H17L H 0.172674 0.346195 0.404616 0.108 Uiso 0.296(9) 1 calc R U P A 2 H17M H 0.152249 0.400290 0.407568 0.108 Uiso 0.296(9) 1 calc R U P A 2 C176 C 0.0262(6) 0.3587(6) 0.4289(2) 0.082(2) Uani 0.296(9) 1 d D U P A 2 H17N H 0.025300 0.325485 0.434212 0.098 Uiso 0.296(9) 1 calc R U P A 2 H17O H 0.010117 0.358253 0.416353 0.098 Uiso 0.296(9) 1 calc R U P A 2 C178 C 0.1288(7) 0.4857(8) 0.5018(3) 0.068(2) Uani 0.296(9) 1 d D U P A 2 H17P H 0.121258 0.515935 0.494760 0.082 Uiso 0.296(9) 1 calc R U P A 2 H17Q H 0.144430 0.494778 0.513873 0.082 Uiso 0.296(9) 1 calc R U P A 2 C180 C 0.1017(6) 0.3473(6) 0.4143(2) 0.085(2) Uani 0.296(9) 1 d D U P A 2 H18C H 0.086110 0.348591 0.401664 0.102 Uiso 0.296(9) 1 calc R U P A 2 H18D H 0.102598 0.312960 0.418408 0.102 Uiso 0.296(9) 1 calc R U P A 2 C181 C 0.2239(6) 0.3819(6) 0.4312(3) 0.098(3) Uani 0.296(9) 1 d D U P A 2 H18E H 0.228007 0.413470 0.424646 0.117 Uiso 0.296(9) 1 calc R U P A 2 H18F H 0.243113 0.357127 0.424301 0.117 Uiso 0.296(9) 1 calc R U P A 2 C182 C 0.13287(18) 0.43590(13) 0.32338(5) 0.1028(14) Uani 0.915(4) 1 d D U P D 2 H18G H 0.145715 0.422888 0.311500 0.154 Uiso 0.915(4) 1 calc R U P D 2 H18H H 0.157750 0.433329 0.333236 0.154 Uiso 0.915(4) 1 calc R U P D 2 H18I H 0.123942 0.470111 0.321646 0.154 Uiso 0.915(4) 1 calc R U P D 2 C183 C 0.0492(2) 0.41196(19) 0.31400(5) 0.1234(17) Uani 0.915(4) 1 d D U P D 2 H18J H 0.037902 0.445728 0.313594 0.185 Uiso 0.915(4) 1 calc R U P D 2 H18K H 0.021758 0.390428 0.316795 0.185 Uiso 0.915(4) 1 calc R U P D 2 H18L H 0.063268 0.403154 0.301747 0.185 Uiso 0.915(4) 1 calc R U P D 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 0.05034(11) 0.04595(11) 0.05314(12) 0.00833(8) 0.00571(8) -0.00138(8) Rb2 0.1060(5) 0.04900(16) 0.05062(13) 0.01138(10) 0.01934(16) 0.0086(2) O1 0.084(2) 0.073(2) 0.0431(18) 0.0107(17) 0.0042(18) 0.0130(19) O3 0.085(2) 0.060(2) 0.075(2) 0.0151(17) 0.0102(18) 0.0071(17) O4 0.0558(9) 0.0665(10) 0.0556(9) 0.0023(7) 0.0044(7) -0.0084(7) O6 0.0581(9) 0.0643(9) 0.0510(8) 0.0128(7) 0.0005(7) -0.0084(7) O7 0.103(2) 0.071(2) 0.092(3) 0.0158(18) 0.0330(19) 0.0114(19) O8 0.0565(9) 0.0759(11) 0.0562(9) 0.0037(8) 0.0088(7) -0.0090(8) O10 0.0570(9) 0.0519(8) 0.0724(10) 0.0110(7) -0.0007(8) -0.0022(7) O11 0.130(3) 0.0569(17) 0.0619(17) 0.0060(14) -0.007(2) 0.031(2) O12 0.0630(9) 0.0564(9) 0.0599(9) 0.0121(7) 0.0021(7) 0.0030(7) O13 0.129(3) 0.0594(16) 0.075(2) 0.0107(15) 0.028(2) 0.0092(19) O14 0.0625(10) 0.0523(9) 0.0754(11) 0.0063(8) 0.0100(8) 0.0077(7) O17 0.087(2) 0.053(2) 0.061(2) 0.0108(17) -0.0062(16) 0.0211(16) C1 0.058(3) 0.052(2) 0.050(3) -0.001(2) -0.012(2) -0.006(2) C2 0.0571(12) 0.0609(13) 0.0543(12) 0.0184(10) 0.0016(10) 0.0083(10) C3 0.089(4) 0.067(3) 0.051(2) 0.004(2) 0.007(2) 0.002(3) C4 0.0552(11) 0.0439(10) 0.0496(11) 0.0113(8) 0.0073(9) 0.0050(8) C5 0.0719(14) 0.0479(11) 0.0524(12) 0.0120(9) -0.0056(10) 0.0048(10) C6 0.0754(17) 0.0882(19) 0.0655(15) 0.0142(14) 0.0197(13) 0.0251(14) C7 0.0792(17) 0.0564(13) 0.0624(14) 0.0068(11) 0.0104(12) 0.0054(12) C8 0.0529(13) 0.0819(17) 0.0617(14) 0.0047(12) 0.0146(11) -0.0074(11) C9 0.089(3) 0.066(3) 0.0417(18) 0.007(2) -0.001(2) 0.015(2) C10 0.0580(14) 0.0713(16) 0.094(2) 0.0163(15) 0.0053(14) 0.0005(12) C11 0.0627(15) 0.0613(14) 0.0872(18) 0.0148(13) -0.0039(13) -0.0016(11) C12 0.059(2) 0.050(2) 0.0424(18) -0.0034(16) -0.0040(17) -0.0031(17) C13 0.0568(13) 0.0560(13) 0.0764(16) 0.0085(11) -0.0110(11) -0.0040(10) C14 0.0673(14) 0.0535(13) 0.0698(15) 0.0125(11) -0.0083(12) -0.0025(10) C15 0.0800(18) 0.0605(15) 0.0810(18) 0.0003(13) -0.0121(14) -0.0045(13) C16 0.0549(12) 0.0543(12) 0.0528(11) 0.0164(9) -0.0021(9) 0.0056(9) C17 0.0536(11) 0.0505(11) 0.0460(10) 0.0115(9) 0.0062(9) 0.0078(9) C18 0.0990(19) 0.0448(11) 0.0565(13) 0.0072(10) 0.0074(13) 0.0018(12) C19 0.0724(14) 0.0453(11) 0.0506(11) 0.0096(9) 0.0096(10) 0.0076(10) C20 0.089(3) 0.074(4) 0.053(2) 0.017(2) 0.012(2) 0.016(2) C21 0.085(2) 0.069(3) 0.065(3) 0.010(2) 0.007(2) 0.021(2) C22 0.083(3) 0.073(3) 0.106(3) 0.003(2) 0.038(3) 0.004(2) C23 0.176(10) 0.076(10) 0.086(10) -0.012(9) 0.061(10) -0.010(10) C24 0.0538(11) 0.0484(11) 0.0514(11) 0.0120(9) 0.0063(9) 0.0049(9) C25 0.145(4) 0.0522(19) 0.061(2) 0.0032(17) -0.003(3) 0.023(3) C26 0.0597(12) 0.0402(10) 0.0522(11) 0.0086(8) 0.0120(9) 0.0045(8) C27 0.066(2) 0.075(2) 0.080(2) -0.002(2) -0.0120(19) -0.0093(19) C28 0.0599(13) 0.0589(13) 0.0698(15) 0.0000(11) -0.0104(11) 0.0020(10) C29 0.185(11) 0.081(10) 0.079(10) -0.012(9) 0.046(10) -0.015(10) C30 0.0667(13) 0.0442(10) 0.0496(11) 0.0118(9) 0.0035(10) 0.0088(9) C32 0.0649(13) 0.0424(10) 0.0468(11) 0.0122(8) 0.0036(9) 0.0068(9) C34 0.0581(12) 0.0524(11) 0.0458(10) 0.0105(9) 0.0067(9) 0.0060(9) C35 0.176(7) 0.161(6) 0.196(7) -0.033(6) 0.138(6) -0.010(6) C36 0.0567(11) 0.0416(10) 0.0466(10) 0.0130(8) 0.0070(9) 0.0054(8) C38 0.0567(12) 0.0478(11) 0.0458(10) 0.0130(8) 0.0024(9) 0.0072(9) C40 0.118(3) 0.077(3) 0.097(4) 0.012(3) 0.035(3) 0.021(3) C41 0.0593(12) 0.0462(10) 0.0479(11) 0.0138(9) -0.0008(9) 0.0046(9) C42 0.125(6) 0.190(8) 0.184(8) -0.057(6) -0.060(6) -0.042(5) C45 0.0573(12) 0.0552(12) 0.0428(10) 0.0127(9) 0.0005(9) 0.0101(9) C47 0.0549(12) 0.0546(12) 0.0457(10) 0.0105(9) 0.0007(9) 0.0089(9) C49 0.0600(12) 0.0413(10) 0.0491(11) 0.0121(8) 0.0068(9) 0.0052(8) C50 0.064(2) 0.093(3) 0.090(3) -0.013(2) -0.001(2) -0.023(3) C51 0.0576(12) 0.0556(12) 0.0526(12) 0.0123(10) 0.0061(10) 0.0069(9) C52 0.186(7) 0.100(5) 0.079(4) -0.009(4) 0.034(5) -0.010(5) C53 0.0672(13) 0.0466(11) 0.0509(11) 0.0129(9) -0.0049(10) 0.0065(9) C54 0.120(7) 0.237(10) 0.210(9) -0.136(7) 0.000(7) -0.016(7) C55 0.090(5) 0.311(10) 0.176(7) -0.053(8) -0.017(5) -0.039(6) C57 0.0567(12) 0.0481(11) 0.0488(11) 0.0153(9) -0.0003(9) 0.0064(9) C59 0.0546(12) 0.0405(10) 0.0565(12) 0.0116(9) 0.0114(9) 0.0026(8) C61 0.0849(17) 0.0502(12) 0.0576(13) 0.0105(10) 0.0205(12) 0.0066(11) C63 0.0634(13) 0.0507(12) 0.0599(13) 0.0156(10) -0.0078(11) 0.0019(10) C65 0.0620(13) 0.0572(12) 0.0471(11) 0.0084(9) 0.0006(10) 0.0142(10) C67 0.0749(15) 0.0455(11) 0.0497(11) 0.0091(9) 0.0025(10) 0.0093(10) C69 0.0520(18) 0.077(2) 0.067(2) -0.0027(18) 0.0004(16) -0.0056(16) C70 0.0556(12) 0.0618(13) 0.0447(11) 0.0139(9) -0.0001(9) 0.0093(10) C71 0.075(2) 0.079(2) 0.096(3) -0.012(2) -0.006(2) -0.011(2) C72 0.0540(12) 0.0518(11) 0.0587(12) 0.0114(10) 0.0099(10) 0.0051(9) C73 0.069(3) 0.0420(19) 0.049(2) -0.0024(16) 0.0022(18) 0.0019(17) C74 0.0576(13) 0.0754(15) 0.0517(12) 0.0098(11) 0.0001(10) 0.0089(11) C75 0.062(3) 0.195(4) 0.117(3) -0.034(3) -0.010(3) 0.014(3) C76 0.0544(12) 0.0465(11) 0.0602(12) 0.0090(9) 0.0109(10) 0.0040(9) C77 0.072(3) 0.174(4) 0.096(3) -0.020(3) 0.003(2) -0.041(3) C78 0.0626(13) 0.0527(12) 0.0619(13) 0.0159(10) -0.0021(11) 0.0044(10) C79 0.086(3) 0.112(3) 0.121(4) -0.029(3) -0.006(3) -0.033(3) C80 0.161(7) 0.147(6) 0.172(7) -0.015(6) -0.025(6) -0.061(6) C81 0.074(4) 0.261(10) 0.186(8) -0.031(8) 0.017(5) -0.043(6) C83 0.051(2) 0.056(3) 0.074(3) 0.009(2) 0.014(2) 0.005(2) C86 0.0571(12) 0.0396(10) 0.0525(11) 0.0119(8) 0.0099(9) 0.0034(8) C88 0.0541(12) 0.0691(14) 0.0491(11) 0.0137(10) 0.0022(9) 0.0120(10) C90 0.0588(13) 0.0452(11) 0.0631(13) 0.0092(9) 0.0164(10) 0.0087(9) C92 0.0753(16) 0.0705(15) 0.0472(12) 0.0075(11) 0.0092(11) -0.0156(12) C94 0.071(4) 0.061(3) 0.046(3) -0.002(2) -0.010(3) -0.013(3) C96 0.0673(15) 0.0758(16) 0.0546(13) -0.0006(11) 0.0170(11) -0.0125(12) C98 0.0605(13) 0.0686(14) 0.0464(11) 0.0132(10) 0.0049(10) 0.0178(11) C100 0.0538(13) 0.0568(13) 0.0917(18) 0.0142(13) 0.0083(12) 0.0016(10) C102 0.0710(16) 0.0527(13) 0.0827(17) 0.0058(12) 0.0141(13) 0.0047(11) C104 0.0547(13) 0.0593(14) 0.0855(17) 0.0131(12) 0.0107(12) 0.0085(10) C106 0.055(3) 0.051(3) 0.056(3) 0.001(2) -0.002(2) -0.001(3) C109 0.0572(13) 0.0595(13) 0.0675(14) 0.0097(11) 0.0087(11) 0.0053(10) C110 0.178(10) 0.078(10) 0.074(9) -0.005(9) 0.039(10) -0.025(10) C111 0.0621(13) 0.0421(10) 0.0578(12) 0.0056(9) 0.0140(10) 0.0040(9) C112 0.124(4) 0.068(2) 0.099(3) 0.006(2) 0.045(3) 0.017(3) C113 0.0692(15) 0.0775(16) 0.0579(13) 0.0106(12) 0.0101(11) 0.0229(13) C114 0.093(7) 0.122(8) 0.148(8) 0.010(8) 0.025(7) -0.029(7) C115 0.0781(16) 0.0573(13) 0.0576(13) -0.0005(11) -0.0086(12) 0.0134(11) C116 0.062(2) 0.135(4) 0.079(3) -0.014(3) 0.006(2) -0.029(2) C117 0.0550(13) 0.0729(16) 0.0702(15) 0.0151(12) 0.0052(11) 0.0064(11) C118 0.058(3) 0.208(5) 0.113(4) -0.021(4) -0.002(3) -0.009(3) C119 0.0747(16) 0.0543(13) 0.0638(14) 0.0107(11) -0.0119(12) 0.0009(11) C120 0.076(6) 0.125(8) 0.149(9) -0.002(7) 0.010(6) -0.030(6) C121 0.0510(12) 0.0778(16) 0.0643(14) 0.0092(12) 0.0077(11) -0.0103(11) C122 0.056(2) 0.098(3) 0.074(2) -0.007(2) -0.0048(18) -0.012(2) C123 0.0809(16) 0.0504(12) 0.0573(13) 0.0076(10) -0.0046(12) 0.0075(11) C124 0.148(6) 0.107(5) 0.086(4) -0.028(4) -0.035(4) 0.025(4) C125 0.106(2) 0.0508(13) 0.0557(13) 0.0075(10) 0.0191(13) 0.0075(13) C126 0.057(2) 0.146(4) 0.100(3) -0.029(3) -0.007(2) 0.013(2) C127 0.0535(13) 0.0775(16) 0.0708(15) 0.0087(13) 0.0030(11) 0.0032(11) C128 0.0594(14) 0.0886(18) 0.0599(14) 0.0026(13) -0.0027(11) 0.0073(12) C129 0.136(4) 0.109(4) 0.158(4) -0.017(4) 0.054(4) 0.003(4) C130 0.141(6) 0.084(4) 0.058(3) -0.001(3) -0.001(4) 0.009(4) C131 0.048(5) 0.119(8) 0.119(8) -0.005(7) 0.002(5) -0.005(6) C132 0.070(3) 0.247(6) 0.143(4) -0.020(5) -0.001(3) -0.005(4) C133 0.157(6) 0.163(6) 0.204(6) -0.034(5) 0.069(5) 0.037(5) C134 0.233(10) 0.195(9) 0.172(8) -0.059(7) 0.060(8) -0.026(8) C135 0.074(4) 0.277(9) 0.191(8) 0.024(7) -0.002(5) 0.016(6) C140 0.091(2) 0.092(2) 0.0756(18) -0.0139(16) 0.0105(16) 0.0299(17) C142 0.0707(15) 0.0627(14) 0.0628(14) 0.0131(11) -0.0159(12) -0.0076(11) C145 0.105(2) 0.0531(15) 0.121(3) -0.0019(16) -0.013(2) -0.0038(15) C147 0.0800(18) 0.0777(18) 0.0857(19) 0.0216(15) 0.0231(15) 0.0295(14) C149 0.100(2) 0.0619(16) 0.096(2) 0.0023(15) -0.0061(18) -0.0132(15) C151 0.0544(18) 0.0603(19) 0.074(2) 0.0065(16) 0.0155(16) -0.0001(14) C152 0.0553(14) 0.116(2) 0.0854(19) -0.0151(17) 0.0071(13) -0.0043(15) C154 0.170(7) 0.070(7) 0.075(7) -0.006(7) 0.050(7) -0.013(7) C156 0.058(5) 0.108(6) 0.125(6) 0.004(5) 0.004(5) -0.016(5) C158 0.057(2) 0.076(3) 0.062(2) 0.000(2) -0.0036(19) -0.006(2) C160 0.143(4) 0.0490(19) 0.064(2) 0.0007(17) 0.024(3) 0.013(3) C163 0.119(4) 0.062(2) 0.071(3) 0.003(2) -0.024(3) 0.027(3) C165 0.066(2) 0.062(2) 0.082(2) 0.0012(18) 0.0221(19) 0.0031(16) C167 0.113(4) 0.067(3) 0.062(3) 0.009(3) 0.007(3) 0.002(3) C169 0.139(3) 0.082(2) 0.080(2) 0.0001(16) -0.020(2) -0.022(2) C172 0.091(3) 0.072(3) 0.086(3) 0.021(3) 0.016(3) 0.004(3) C175 0.0509(19) 0.059(2) 0.077(2) 0.0079(17) 0.0103(17) -0.0046(15) C177 0.090(3) 0.063(2) 0.056(3) 0.008(2) -0.003(2) 0.008(3) C179 0.105(3) 0.063(2) 0.072(3) 0.004(2) -0.024(2) 0.026(2) C184 0.091(3) 0.083(3) 0.092(3) 0.024(3) 0.025(3) 0.011(3) C185 0.069(2) 0.070(2) 0.089(3) 0.010(2) 0.030(2) -0.0045(19) Rb2X 0.1060(5) 0.04900(16) 0.05062(13) 0.01138(10) 0.01934(16) 0.0086(2) O2 0.084(4) 0.069(4) 0.042(4) 0.011(4) 0.000(4) 0.013(4) O5 0.102(4) 0.080(4) 0.096(4) 0.028(4) 0.034(4) 0.018(4) O9 0.078(4) 0.064(4) 0.073(4) 0.013(3) 0.015(3) 0.005(4) O15 0.102(4) 0.055(4) 0.060(4) 0.007(3) -0.015(3) 0.020(4) O16 0.143(5) 0.046(3) 0.056(3) -0.002(2) 0.004(4) 0.038(3) O18 0.133(5) 0.071(3) 0.087(4) 0.009(3) 0.039(4) 0.025(4) C31 0.069(3) 0.106(4) 0.099(4) -0.013(4) -0.004(3) -0.018(3) C33 0.071(4) 0.082(4) 0.094(4) 0.010(4) 0.011(4) 0.010(3) C37 0.190(8) 0.066(4) 0.072(4) -0.027(3) 0.020(5) -0.020(5) C39 0.114(5) 0.057(4) 0.057(4) 0.003(3) -0.019(4) 0.019(4) C43 0.095(4) 0.085(3) 0.063(3) 0.011(3) 0.006(3) 0.016(3) C44 0.048(5) 0.236(13) 0.138(10) 0.030(9) 0.016(6) 0.008(8) C46 0.068(3) 0.211(8) 0.158(6) 0.050(6) -0.019(4) -0.018(5) C48 0.209(5) 0.0603(19) 0.112(3) -0.0100(19) 0.088(3) 0.001(3) C56 0.207(12) 0.182(12) 0.220(12) -0.006(11) -0.088(11) -0.046(11) C58 0.058(3) 0.073(4) 0.047(3) 0.009(3) -0.001(2) -0.001(4) C60 0.061(4) 0.205(5) 0.122(4) -0.011(4) 0.002(4) -0.019(4) C62 0.066(3) 0.072(4) 0.085(4) 0.003(3) 0.012(3) 0.006(3) C64 0.068(5) 0.111(7) 0.174(9) -0.004(7) 0.068(6) 0.025(5) C66 0.092(4) 0.064(5) 0.058(4) 0.009(4) -0.007(4) 0.013(4) C68 0.109(5) 0.084(4) 0.100(5) 0.015(4) 0.032(4) 0.026(4) C82 0.064(3) 0.090(4) 0.074(3) 0.002(3) -0.004(3) -0.005(3) C84 0.068(3) 0.096(3) 0.078(3) -0.003(3) -0.007(3) -0.018(3) C85 0.103(7) 0.159(9) 0.178(9) -0.009(8) -0.056(7) -0.039(7) C87 0.080(5) 0.063(3) 0.046(3) 0.002(3) -0.003(3) -0.021(3) C89 0.110(5) 0.060(3) 0.038(2) -0.011(2) 0.001(3) -0.006(3) C91 0.062(4) 0.168(5) 0.111(5) -0.023(4) -0.013(4) 0.008(4) C93 0.063(3) 0.155(5) 0.097(4) -0.021(4) 0.008(3) -0.015(4) C95 0.072(6) 0.257(10) 0.165(9) 0.005(9) 0.013(7) -0.054(7) C97 0.085(4) 0.079(4) 0.117(4) -0.009(4) 0.033(4) 0.008(3) C99 0.145(9) 0.107(7) 0.171(9) -0.072(7) 0.055(7) 0.012(7) C101 0.071(3) 0.098(3) 0.098(3) -0.016(3) 0.023(2) -0.027(2) C103 0.086(4) 0.070(5) 0.054(4) 0.008(4) 0.006(4) 0.012(4) C105 0.085(4) 0.070(5) 0.085(5) 0.021(4) 0.021(4) 0.006(4) C107 0.093(4) 0.077(5) 0.093(5) 0.022(4) 0.032(4) 0.004(4) C108 0.157(3) 0.0581(17) 0.0704(19) -0.0032(15) 0.043(2) -0.0093(19) C136 0.056(3) 0.089(4) 0.062(4) -0.003(4) 0.001(3) 0.003(4) C137 0.069(4) 0.096(4) 0.088(4) 0.001(4) 0.001(3) -0.007(3) C138 0.074(4) 0.102(4) 0.087(4) -0.011(3) -0.008(4) -0.021(4) C139 0.140(10) 0.177(10) 0.140(9) -0.060(8) -0.039(8) 0.012(8) C141 0.093(5) 0.136(6) 0.124(6) -0.022(5) -0.007(5) -0.034(5) C143 0.090(3) 0.089(3) 0.061(3) 0.014(3) 0.001(3) 0.015(3) C144 0.083(4) 0.073(3) 0.049(3) 0.009(3) 0.002(3) -0.002(3) C146 0.071(5) 0.060(3) 0.057(3) 0.005(3) -0.008(3) -0.015(3) C148 0.113(5) 0.069(3) 0.057(3) 0.002(3) 0.024(3) 0.009(3) C150 0.145(6) 0.076(4) 0.049(3) -0.004(3) 0.016(3) 0.053(4) C153 0.072(4) 0.205(6) 0.127(5) -0.029(5) -0.017(4) 0.004(5) C155 0.068(4) 0.189(5) 0.114(4) -0.017(4) 0.008(4) -0.020(4) C157 0.055(4) 0.227(6) 0.138(5) 0.001(6) 0.006(4) -0.013(5) C159 0.073(6) 0.279(12) 0.145(9) 0.029(10) -0.008(7) -0.025(8) C161 0.053(4) 0.065(4) 0.082(4) 0.012(4) 0.011(4) -0.005(4) C162 0.076(4) 0.086(4) 0.094(4) -0.001(3) 0.019(3) 0.006(3) C164 0.085(4) 0.081(4) 0.114(4) 0.003(4) 0.016(4) 0.014(3) C166 0.113(5) 0.094(4) 0.149(5) -0.025(4) 0.050(5) 0.010(4) C168 0.157(6) 0.163(6) 0.204(6) -0.034(5) 0.069(5) 0.037(5) C170 0.057(3) 0.103(3) 0.121(4) 0.013(3) 0.017(3) -0.007(3) C171 0.092(4) 0.088(4) 0.179(5) -0.009(4) 0.074(4) -0.011(3) C173 0.086(5) 0.068(5) 0.047(4) 0.011(4) 0.005(4) 0.013(4) C174 0.137(5) 0.059(4) 0.074(4) 0.003(4) 0.033(5) 0.024(5) C176 0.129(5) 0.055(4) 0.063(4) 0.001(3) -0.014(4) 0.025(4) C178 0.088(5) 0.063(4) 0.054(4) 0.004(4) 0.002(4) 0.012(4) C180 0.138(5) 0.053(3) 0.063(4) -0.006(3) 0.021(4) 0.021(4) C181 0.120(5) 0.081(4) 0.092(5) 0.009(4) 0.038(5) 0.030(4) C182 0.160(4) 0.069(2) 0.080(2) -0.0018(16) 0.063(2) -0.001(2) C183 0.196(5) 0.118(3) 0.0562(19) -0.004(2) 0.023(2) -0.045(3) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rb Rb -0.4688 1.6079 '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 O4 Rb1 O6 113.24(4) . . ? O4 Rb1 O8 57.28(5) . . ? O4 Rb1 O10 142.07(4) . . ? O4 Rb1 O12 57.04(5) . . ? O4 Rb1 C26 127.42(5) . . ? O4 Rb1 C59 94.16(5) . . ? O4 Rb1 C76 77.35(5) . . ? O4 Rb1 C86 117.31(5) . . ? O4 Rb1 C90 84.23(5) . . ? O4 Rb1 C111 107.53(5) . . ? O6 Rb1 O8 56.46(4) . . ? O6 Rb1 O10 55.14(5) . . ? O6 Rb1 O12 141.88(4) . . ? O6 Rb1 C26 95.20(5) . . ? O6 Rb1 C59 137.01(5) . . ? O6 Rb1 C76 130.99(5) . . ? O6 Rb1 C86 118.49(5) . . ? O6 Rb1 C90 106.75(5) . . ? O6 Rb1 C111 90.38(5) . . ? O8 Rb1 O10 104.64(5) . . ? O8 Rb1 O12 106.81(5) . . ? O8 Rb1 C26 123.16(5) . . ? O8 Rb1 C59 131.67(5) . . ? O8 Rb1 C76 108.17(5) . . ? O8 Rb1 C86 141.68(5) . . ? O8 Rb1 C90 93.51(5) . . ? O8 Rb1 C111 99.70(5) . . ? O10 Rb1 C26 90.51(5) . . ? O10 Rb1 C59 118.76(5) . . ? O10 Rb1 C76 139.41(5) . . ? O10 Rb1 C86 97.36(5) . . ? O10 Rb1 C90 132.71(5) . . ? O10 Rb1 C111 108.42(5) . . ? O12 Rb1 O10 107.38(4) . . ? O12 Rb1 C26 120.33(5) . . ? O12 Rb1 C59 80.67(5) . . ? O12 Rb1 C76 85.34(5) . . ? O12 Rb1 C86 95.71(5) . . ? O12 Rb1 C90 108.39(5) . . ? O12 Rb1 C111 127.56(5) . . ? O14 Rb1 O4 115.37(5) . . ? O14 Rb1 O6 111.24(5) . . ? O14 Rb1 O8 142.49(5) . . ? O14 Rb1 O10 56.43(5) . . ? O14 Rb1 O12 58.85(5) . . ? O14 Rb1 C26 91.33(5) . . ? O14 Rb1 C59 82.96(5) . . ? O14 Rb1 C76 104.98(5) . . ? O14 Rb1 C86 75.78(5) . . ? O14 Rb1 C90 123.47(5) . . ? O14 Rb1 C111 116.55(5) . . ? C26 Rb1 C59 42.60(6) . . ? C26 Rb1 C76 51.43(6) . . ? C26 Rb1 C86 24.67(5) . . ? C26 Rb1 C90 44.43(6) . . ? C76 Rb1 C59 23.55(5) . . ? C86 Rb1 C59 23.25(5) . . ? C86 Rb1 C76 42.28(5) . . ? C90 Rb1 C59 41.42(5) . . ? C90 Rb1 C76 24.33(6) . . ? C90 Rb1 C86 49.37(5) . . ? C111 Rb1 C26 25.78(5) . . ? C111 Rb1 C59 48.65(5) . . ? C111 Rb1 C76 43.12(6) . . ? C111 Rb1 C86 42.91(5) . . ? C111 Rb1 C90 24.46(6) . . ? O1 Rb2 O3 57.18(16) . . ? O1 Rb2 O11 113.33(17) . . ? O1 Rb2 O13 142.47(19) . . ? O1 Rb2 O17 56.95(15) . . ? O1 Rb2 C26 119.33(19) . . ? O1 Rb2 C59 96.50(18) . . ? O1 Rb2 C76 114.21(17) . . ? O1 Rb2 C86 98.50(19) . . ? O1 Rb2 C90 137.03(18) . . ? O1 Rb2 C111 141.07(19) . . ? O3 Rb2 O13 109.88(15) . . ? O3 Rb2 O17 105.61(15) . . ? O3 Rb2 C26 138.89(13) . . ? O3 Rb2 C59 94.64(13) . . ? O3 Rb2 C76 90.83(13) . . ? O3 Rb2 C86 116.90(13) . . ? O3 Rb2 C90 108.28(14) . . ? O3 Rb2 C111 130.94(14) . . ? O7 Rb2 O1 114.61(18) . . ? O7 Rb2 O3 58.61(14) . . ? O7 Rb2 O11 110.82(12) . . ? O7 Rb2 O13 57.27(13) . . ? O7 Rb2 O17 136.70(14) . . ? O7 Rb2 C26 115.91(11) . . ? O7 Rb2 C59 99.48(12) . . ? O7 Rb2 C76 77.20(12) . . ? O7 Rb2 C86 120.15(12) . . ? O7 Rb2 C90 74.77(11) . . ? O7 Rb2 C111 91.80(11) . . ? O11 Rb2 O3 144.33(15) . . ? O11 Rb2 O13 54.11(12) . . ? O11 Rb2 O17 56.43(13) . . ? O11 Rb2 C26 76.75(10) . . ? O11 Rb2 C59 121.02(10) . . ? O11 Rb2 C76 121.55(11) . . ? O11 Rb2 C86 98.03(10) . . ? O11 Rb2 C90 99.91(11) . . ? O11 Rb2 C111 79.72(11) . . ? O13 Rb2 C26 93.65(10) . . ? O13 Rb2 C59 120.55(9) . . ? O13 Rb2 C76 100.06(9) . . ? O13 Rb2 C86 117.41(9) . . ? O13 Rb2 C90 79.26(9) . . ? O13 Rb2 C111 75.57(9) . . ? O17 Rb2 O13 101.76(12) . . ? O17 Rb2 C26 101.71(11) . . ? O17 Rb2 C59 122.95(11) . . ? O17 Rb2 C76 146.07(11) . . ? O17 Rb2 C86 103.06(11) . . ? O17 Rb2 C90 143.45(11) . . ? O17 Rb2 C111 121.32(11) . . ? C26 Rb2 C76 51.07(6) . . ? C26 Rb2 C90 42.29(5) . . ? C26 Rb2 C111 24.64(5) . . ? C59 Rb2 C26 44.36(6) . . ? C59 Rb2 C76 24.12(5) . . ? C59 Rb2 C90 41.37(5) . . ? C59 Rb2 C111 49.13(6) . . ? C76 Rb2 C90 23.57(5) . . ? C86 Rb2 C26 25.22(5) . . ? C86 Rb2 C59 25.13(6) . . ? C86 Rb2 C76 43.34(6) . . ? C86 Rb2 C90 48.64(5) . . ? C86 Rb2 C111 42.57(5) . . ? C111 Rb2 C76 41.84(6) . . ? C111 Rb2 C90 22.81(6) . . ? C9 O1 Rb2 119.5(5) . . ? C9 O1 C20 113.6(5) . . ? C20 O1 Rb2 121.0(4) . . ? C172 O3 Rb2 103.6(4) . . ? C172 O3 C177 113.0(5) . . ? C177 O3 Rb2 103.9(4) . . ? C28 O4 Rb1 120.66(14) . . ? C28 O4 C121 113.77(19) . . ? C121 O4 Rb1 120.00(14) . . ? C92 O6 Rb1 119.35(14) . . ? C92 O6 C142 111.85(18) . . ? C142 O6 Rb1 122.15(15) . . ? C40 O7 Rb2 121.7(4) . . ? C40 O7 C184 114.0(5) . . ? C184 O7 Rb2 118.7(3) . . ? C8 O8 Rb1 107.66(13) . . ? C96 O8 Rb1 107.15(12) . . ? C96 O8 C8 112.4(2) . . ? C13 O10 Rb1 110.15(13) . . ? C13 O10 C100 111.66(19) . . ? C100 O10 Rb1 104.31(14) . . ? C25 O11 Rb2 124.7(4) . . ? C25 O11 C163 111.3(4) . . ? C163 O11 Rb2 119.6(3) . . ? C7 O12 Rb1 101.48(14) . . ? C7 O12 C115 112.45(19) . . ? C115 O12 Rb1 102.14(13) . . ? C112 O13 Rb2 104.9(3) . . ? C112 O13 C160 112.0(4) . . ? C160 O13 Rb2 105.5(3) . . ? C102 O14 Rb1 118.65(14) . . ? C102 O14 C104 113.37(19) . . ? C104 O14 Rb1 122.39(15) . . ? C21 O17 Rb2 105.7(4) . . ? C179 O17 Rb2 103.6(4) . . ? C179 O17 C21 110.2(4) . . ? C94 C1 H1 119.6 . . ? C106 C1 H1 119.6 . . ? C106 C1 C94 120.8(7) . . ? C16 C2 C70 118.6(2) . . ? C117 C2 C16 119.0(2) . . ? C117 C2 C70 122.2(2) . . ? C73 C3 C167 123.3(7) . . ? C94 C3 C73 114.9(7) . . ? C94 C3 C167 119.0(9) . . ? C17 C4 Rb2 100.25(12) . . ? C17 C4 Rb2X 102.9(2) . . ? C36 C4 Rb2 96.50(12) . . ? C36 C4 C17 139.5(2) . . ? C36 C4 Rb2X 88.4(3) . . ? C86 C4 Rb2 56.18(10) . . ? C86 C4 C17 115.2(2) . . ? C86 C4 C36 104.78(19) . . ? C86 C4 Rb2X 64.1(3) . . ? C53 C5 C67 118.4(2) . . ? C123 C5 C53 119.4(2) . . ? C123 C5 C67 122.1(2) . . ? H6A C6 H6B 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C113 C6 H6A 109.5 . . ? C113 C6 H6B 109.5 . . ? C113 C6 H6C 109.5 . . ? Rb1 C7 H7A 163.9 . . ? Rb1 C7 H7B 74.1 . . ? O12 C7 Rb1 55.65(12) . . ? O12 C7 H7A 109.9 . . ? O12 C7 H7B 109.9 . . ? O12 C7 C102 109.1(2) . . ? H7A C7 H7B 108.3 . . ? C102 C7 Rb1 83.33(15) . . ? C102 C7 H7A 109.9 . . ? C102 C7 H7B 109.9 . . ? Rb1 C8 H8A 160.0 . . ? Rb1 C8 H8B 78.7 . . ? O8 C8 Rb1 50.66(10) . . ? O8 C8 H8A 109.9 . . ? O8 C8 H8B 109.9 . . ? O8 C8 C121 109.0(2) . . ? H8A C8 H8B 108.3 . . ? C121 C8 Rb1 84.02(13) . . ? C121 C8 H8A 109.9 . . ? C121 C8 H8B 109.9 . . ? O1 C9 H9A 109.9 . . ? O1 C9 H9B 109.9 . . ? O1 C9 C177 109.1(6) . . ? H9A C9 H9B 108.3 . . ? C177 C9 H9A 109.9 . . ? C177 C9 H9B 109.9 . . ? C11 C10 C156 116.9(7) . . ? C11 C10 C170 122.9(4) . . ? C117 C10 C11 117.0(2) . . ? C117 C10 C156 125.3(7) . . ? C117 C10 C170 120.1(4) . . ? C10 C11 H11 118.2 . . ? C78 C11 C10 123.5(3) . . ? C78 C11 H11 118.2 . . ? C73 C12 H12 119.9 . . ? C73 C12 C106 120.1(5) . . ? C106 C12 H12 119.9 . . ? O10 C13 H13A 110.0 . . ? O10 C13 H13B 110.0 . . ? O10 C13 C142 108.7(2) . . ? H13A C13 H13B 108.3 . . ? C142 C13 H13A 110.0 . . ? C142 C13 H13B 110.0 . . ? C63 C14 H14 118.8 . . ? C119 C14 H14 118.8 . . ? C119 C14 C63 122.5(2) . . ? C145 C15 C119 109.8(2) . . ? C145 C15 C149 107.6(3) . . ? C145 C15 C169 109.0(3) . . ? C149 C15 C119 112.5(3) . . ? C169 C15 C119 109.0(2) . . ? C169 C15 C149 108.9(3) . . ? C2 C16 C57 120.4(2) . . ? C78 C16 C2 118.8(2) . . ? C78 C16 C57 120.7(2) . . ? C4 C17 H17 119.0 . . ? C34 C17 C4 122.1(2) . . ? C34 C17 H17 119.0 . . ? C67 C18 H18 118.3 . . ? C125 C18 H18 118.3 . . ? C125 C18 C67 123.4(2) . . ? C30 C19 H19 119.1 . . ? C61 C19 H19 119.1 . . ? C61 C19 C30 121.8(2) . . ? O1 C20 H20A 109.8 . . ? O1 C20 H20B 109.8 . . ? O1 C20 C21 109.5(6) . . ? H20A C20 H20B 108.2 . . ? C21 C20 H20A 109.8 . . ? C21 C20 H20B 109.8 . . ? O17 C21 C20 109.6(5) . . ? O17 C21 H21A 109.7 . . ? O17 C21 H21B 109.7 . . ? C20 C21 H21A 109.7 . . ? C20 C21 H21B 109.7 . . ? H21A C21 H21B 108.2 . . ? C165 C22 C129 113.6(6) . . ? C185 C22 C129 128.2(6) . . ? C185 C22 C165 118.1(5) . . ? H23A C23 H23B 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C154 C23 H23A 109.5 . . ? C154 C23 H23B 109.5 . . ? C154 C23 H23C 109.5 . . ? C34 C24 C51 139.8(2) . . ? C59 C24 C34 115.6(2) . . ? C59 C24 C51 104.60(19) . . ? O11 C25 H25A 110.3 . . ? O11 C25 H25B 110.3 . . ? O11 C25 C160 107.3(4) . . ? H25A C25 H25B 108.5 . . ? C160 C25 H25A 110.3 . . ? C160 C25 H25B 110.3 . . ? Rb1 C26 Rb2 135.22(8) . . ? Rb1 C26 Rb2X 145.7(4) . . ? C49 C26 Rb1 118.07(13) . . ? C49 C26 Rb2 103.31(12) . . ? C49 C26 C111 140.0(2) . . ? C49 C26 Rb2X 92.2(4) . . ? C86 C26 Rb1 81.68(12) . . ? C86 C26 Rb2 71.57(11) . . ? C86 C26 C49 104.57(18) . . ? C86 C26 C111 114.8(2) . . ? C86 C26 Rb2X 74.9(2) . . ? C111 C26 Rb1 76.03(11) . . ? C111 C26 Rb2 83.36(12) . . ? C111 C26 Rb2X 91.3(3) . . ? C71 C27 H27 119.3 . . ? C158 C27 H27 119.3 . . ? C158 C27 C71 121.4(5) . . ? O4 C28 H28A 110.0 . . ? O4 C28 H28B 110.0 . . ? O4 C28 C115 108.4(2) . . ? H28A C28 H28B 108.4 . . ? C115 C28 H28A 110.0 . . ? C115 C28 H28B 110.0 . . ? H29A C29 H29B 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C154 C29 H29A 109.5 . . ? C154 C29 H29B 109.5 . . ? C154 C29 H29C 109.5 . . ? C19 C30 C32 121.0(2) . . ? C19 C30 C67 117.8(2) . . ? C67 C30 C32 120.9(2) . . ? C41 C32 C30 117.5(2) . . ? C41 C32 C49 118.77(19) . . ? C49 C32 C30 123.7(2) . . ? C17 C34 C24 121.7(2) . . ? C17 C34 H34 119.2 . . ? C24 C34 H34 119.2 . . ? H35A C35 H35B 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C129 C35 H35A 109.5 . . ? C129 C35 H35B 109.5 . . ? C129 C35 H35C 109.5 . . ? C4 C36 C49 108.49(19) . . ? C38 C36 C4 132.0(2) . . ? C38 C36 C49 119.3(2) . . ? C36 C38 C45 123.6(2) . . ? C57 C38 C36 118.6(2) . . ? C57 C38 C45 117.8(2) . . ? O7 C40 H40A 109.9 . . ? O7 C40 H40B 109.9 . . ? O7 C40 C112 109.1(5) . . ? H40A C40 H40B 108.3 . . ? C112 C40 H40A 109.9 . . ? C112 C40 H40B 109.9 . . ? C32 C41 C53 119.9(2) . . ? C32 C41 C57 120.6(2) . . ? C57 C41 C53 119.5(2) . . ? H42A C42 H42B 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C79 C42 H42A 109.5 . . ? C79 C42 H42B 109.5 . . ? C79 C42 H42C 109.5 . . ? C47 C45 C38 121.5(2) . . ? C47 C45 C70 117.5(2) . . ? C70 C45 C38 120.6(2) . . ? C45 C47 H47 118.9 . . ? C65 C47 C45 122.1(2) . . ? C65 C47 H47 118.9 . . ? C26 C49 C36 107.71(19) . . ? C26 C49 Rb2X 64.8(3) . . ? C32 C49 C26 133.1(2) . . ? C32 C49 C36 118.8(2) . . ? C32 C49 Rb2X 111.3(3) . . ? C36 C49 Rb2X 85.57(19) . . ? C71 C50 C79 119.5(5) . . ? C122 C50 C71 117.5(5) . . ? C122 C50 C79 123.0(5) . . ? C24 C51 C72 108.2(2) . . ? C74 C51 C24 132.0(2) . . ? C74 C51 C72 119.6(2) . . ? H52A C52 H52B 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C167 C52 H52A 109.5 . . ? C167 C52 H52B 109.5 . . ? C167 C52 H52C 109.5 . . ? C5 C53 C41 120.6(2) . . ? C63 C53 C5 118.7(2) . . ? C63 C53 C41 120.6(2) . . ? H54A C54 H54B 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C79 C54 H54A 109.5 . . ? C79 C54 H54B 109.5 . . ? C79 C54 H54C 109.5 . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C132 C55 H55A 109.5 . . ? C132 C55 H55B 109.5 . . ? C132 C55 H55C 109.5 . . ? C38 C57 C16 119.8(2) . . ? C38 C57 C41 120.4(2) . . ? C41 C57 C16 119.8(2) . . ? Rb1 C59 Rb2X 127.16(19) . . ? Rb2 C59 Rb1 130.07(7) . . ? C24 C59 Rb1 123.13(13) . . ? C24 C59 Rb2 106.43(13) . . ? C24 C59 C76 114.2(2) . . ? C24 C59 Rb2X 107.47(19) . . ? C76 C59 Rb1 77.47(12) . . ? C76 C59 Rb2 88.43(12) . . ? C76 C59 Rb2X 96.2(3) . . ? C86 C59 Rb1 73.30(12) . . ? C86 C59 Rb2 75.42(11) . . ? C86 C59 C24 122.8(2) . . ? C86 C59 C76 123.0(2) . . ? C86 C59 Rb2X 66.9(3) . . ? C19 C61 H61 119.3 . . ? C19 C61 C125 121.3(2) . . ? C125 C61 H61 119.3 . . ? C14 C63 C53 118.8(2) . . ? C14 C63 C78 121.5(2) . . ? C53 C63 C78 119.7(2) . . ? C47 C65 H65 119.5 . . ? C47 C65 C98 121.0(2) . . ? C98 C65 H65 119.5 . . ? C18 C67 C5 121.9(2) . . ? C30 C67 C5 119.3(2) . . ? C30 C67 C18 118.7(2) . . ? C122 C69 H69 119.2 . . ? C158 C69 H69 119.2 . . ? C158 C69 C122 121.6(4) . . ? C45 C70 C2 119.6(2) . . ? C45 C70 C88 118.7(2) . . ? C88 C70 C2 121.5(2) . . ? C27 C71 H71 119.7 . . ? C50 C71 C27 120.7(5) . . ? C50 C71 H71 119.7 . . ? C76 C72 C51 108.46(19) . . ? C109 C72 C51 119.4(2) . . ? C109 C72 C76 132.0(2) . . ? C3 C73 H73 118.9 . . ? C12 C73 C3 122.2(5) . . ? C12 C73 H73 118.9 . . ? C51 C74 C106 118.4(6) . . ? C51 C74 C58 125.6(6) . . ? C128 C74 C51 119.6(2) . . ? C128 C74 C106 122.0(6) . . ? C128 C74 C58 114.2(6) . . ? C118 C75 H75 119.8 . . ? C126 C75 H75 119.8 . . ? C126 C75 C118 120.4(6) . . ? Rb1 C76 Rb2 122.02(7) . . ? C59 C76 Rb1 78.98(12) . . ? C59 C76 Rb2 67.45(11) . . ? C59 C76 C72 104.4(2) . . ? C59 C76 C90 115.1(2) . . ? C72 C76 Rb1 119.26(14) . . ? C72 C76 Rb2 114.23(14) . . ? C72 C76 C90 140.5(2) . . ? C90 C76 Rb1 71.71(12) . . ? C90 C76 Rb2 81.40(12) . . ? C116 C77 H77 118.1 . . ? C118 C77 H77 118.1 . . ? C118 C77 C116 123.8(7) . . ? C11 C78 C16 118.5(2) . . ? C11 C78 C63 122.4(2) . . ? C16 C78 C63 119.0(2) . . ? C42 C79 C50 111.7(5) . . ? C42 C79 C54 121.0(7) . . ? C42 C79 C80 110.0(7) . . ? C50 C79 C54 110.6(6) . . ? C50 C79 C80 106.6(5) . . ? C80 C79 C54 94.9(7) . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C132 C81 H81A 109.5 . . ? C132 C81 H81B 109.5 . . ? C132 C81 H81C 109.5 . . ? C151 C83 C109 118.8(6) . . ? C175 C83 C109 124.8(7) . . ? C175 C83 C151 116.4(4) . . ? Rb2 C86 Rb1 137.19(7) . . ? C4 C86 Rb1 120.14(13) . . ? C4 C86 Rb2 102.06(12) . . ? C4 C86 C26 114.4(2) . . ? C4 C86 Rb2X 93.1(3) . . ? C26 C86 Rb1 73.65(11) . . ? C26 C86 Rb2 83.22(12) . . ? C26 C86 Rb2X 80.4(2) . . ? C59 C86 Rb1 83.45(12) . . ? C59 C86 Rb2 79.45(12) . . ? C59 C86 C4 122.5(2) . . ? C59 C86 C26 122.7(2) . . ? C59 C86 Rb2X 90.2(4) . . ? Rb2X C86 Rb1 143.9(2) . . ? C70 C88 H88 118.1 . . ? C98 C88 C70 123.7(2) . . ? C98 C88 H88 118.1 . . ? Rb1 C90 Rb2 124.30(7) . . ? Rb1 C90 H90 112.5 . . ? Rb2 C90 H90 122.9 . . ? C76 C90 Rb1 83.96(12) . . ? C76 C90 Rb2 75.03(12) . . ? C76 C90 H90 119.0 . . ? C111 C90 Rb1 74.58(12) . . ? C111 C90 Rb2 74.48(12) . . ? C111 C90 C76 122.1(2) . . ? C111 C90 H90 119.0 . . ? O6 C92 H92A 110.0 . . ? O6 C92 H92B 110.0 . . ? O6 C92 C96 108.58(19) . . ? H92A C92 H92B 108.4 . . ? C96 C92 H92A 110.0 . . ? C96 C92 H92B 110.0 . . ? C1 C94 C3 123.1(8) . . ? C1 C94 H94 118.4 . . ? C3 C94 H94 118.4 . . ? Rb1 C96 H96A 76.2 . . ? Rb1 C96 H96B 159.5 . . ? O8 C96 Rb1 51.12(10) . . ? O8 C96 C92 108.7(2) . . ? O8 C96 H96A 110.0 . . ? O8 C96 H96B 110.0 . . ? C92 C96 Rb1 86.08(14) . . ? C92 C96 H96A 110.0 . . ? C92 C96 H96B 110.0 . . ? H96A C96 H96B 108.3 . . ? C65 C98 C113 119.8(2) . . ? C88 C98 C65 116.8(2) . . ? C88 C98 C113 123.3(2) . . ? Rb1 C100 H10A 76.0 . . ? Rb1 C100 H10B 162.8 . . ? O10 C100 Rb1 53.75(11) . . ? O10 C100 H10A 110.1 . . ? O10 C100 H10B 110.1 . . ? O10 C100 C104 108.2(2) . . ? H10A C100 H10B 108.4 . . ? C104 C100 Rb1 82.87(14) . . ? C104 C100 H10A 110.1 . . ? C104 C100 H10B 110.1 . . ? Rb1 C102 H10C 143.0 . . ? Rb1 C102 H10D 105.0 . . ? O14 C102 C7 110.2(2) . . ? O14 C102 H10C 109.6 . . ? O14 C102 H10D 109.6 . . ? C7 C102 Rb1 73.24(14) . . ? C7 C102 H10C 109.6 . . ? C7 C102 H10D 109.6 . . ? H10C C102 H10D 108.1 . . ? O14 C104 C100 109.9(2) . . ? O14 C104 H10E 109.7 . . ? O14 C104 H10F 109.7 . . ? C100 C104 H10E 109.7 . . ? C100 C104 H10F 109.7 . . ? H10E C104 H10F 108.2 . . ? C1 C106 C12 118.6(6) . . ? C1 C106 C74 123.1(8) . . ? C12 C106 C74 117.3(7) . . ? C72 C109 C83 119.3(6) . . ? C72 C109 C161 119.8(13) . . ? C127 C109 C72 119.4(2) . . ? C127 C109 C83 121.2(6) . . ? C127 C109 C161 120.3(13) . . ? H11C C110 H11D 109.5 . . ? H11C C110 H11E 109.5 . . ? H11D C110 H11E 109.5 . . ? C154 C110 H11C 109.5 . . ? C154 C110 H11D 109.5 . . ? C154 C110 H11E 109.5 . . ? Rb1 C111 Rb2 130.49(7) . . ? Rb1 C111 H111 112.0 . . ? Rb1 C111 Rb2X 131.91(15) . . ? Rb2 C111 H111 116.8 . . ? C26 C111 Rb1 78.19(11) . . ? C26 C111 Rb2 72.01(11) . . ? C26 C111 H111 118.9 . . ? C26 C111 Rb2X 65.4(3) . . ? C90 C111 Rb1 80.95(12) . . ? C90 C111 Rb2 82.71(13) . . ? C90 C111 C26 122.3(2) . . ? C90 C111 H111 118.9 . . ? C90 C111 Rb2X 92.5(4) . . ? Rb2 C112 H11F 77.8 . . ? Rb2 C112 H11G 163.2 . . ? O13 C112 Rb2 53.6(2) . . ? O13 C112 C40 108.6(5) . . ? O13 C112 H11F 110.0 . . ? O13 C112 H11G 110.0 . . ? C40 C112 Rb2 81.4(3) . . ? C40 C112 H11F 110.0 . . ? C40 C112 H11G 110.0 . . ? H11F C112 H11G 108.3 . . ? C98 C113 C6 112.1(2) . . ? C98 C113 C147 108.7(2) . . ? C140 C113 C6 107.9(2) . . ? C140 C113 C98 109.8(2) . . ? C140 C113 C147 110.3(3) . . ? C147 C113 C6 107.9(2) . . ? H11H C114 H11I 109.5 . . ? H11H C114 H11J 109.5 . . ? H11I C114 H11J 109.5 . . ? C156 C114 H11H 109.5 . . ? C156 C114 H11I 109.5 . . ? C156 C114 H11J 109.5 . . ? Rb1 C115 H11A 72.2 . . ? Rb1 C115 H11B 162.0 . . ? O12 C115 Rb1 55.11(11) . . ? O12 C115 C28 109.02(19) . . ? O12 C115 H11A 109.9 . . ? O12 C115 H11B 109.9 . . ? C28 C115 Rb1 86.09(14) . . ? C28 C115 H11A 109.9 . . ? C28 C115 H11B 109.9 . . ? H11A C115 H11B 108.3 . . ? C77 C116 H116 119.7 . . ? C152 C116 C77 120.7(6) . . ? C152 C116 H116 119.7 . . ? C2 C117 H117 118.5 . . ? C10 C117 C2 123.1(3) . . ? C10 C117 H117 118.5 . . ? C75 C118 C132 126.4(7) . . ? C77 C118 C75 116.3(6) . . ? C77 C118 C132 117.3(8) . . ? C14 C119 C15 122.6(2) . . ? C123 C119 C14 117.9(2) . . ? C123 C119 C15 119.5(3) . . ? H12C C120 H12D 109.5 . . ? H12C C120 H12E 109.5 . . ? H12D C120 H12E 109.5 . . ? C156 C120 H12C 109.5 . . ? C156 C120 H12D 109.5 . . ? C156 C120 H12E 109.5 . . ? O4 C121 C8 108.37(19) . . ? O4 C121 H12A 110.0 . . ? O4 C121 H12B 110.0 . . ? C8 C121 H12A 110.0 . . ? C8 C121 H12B 110.0 . . ? H12A C121 H12B 108.4 . . ? C50 C122 C69 121.2(4) . . ? C50 C122 H122 119.4 . . ? C69 C122 H122 119.4 . . ? C5 C123 H123 118.8 . . ? C119 C123 C5 122.4(2) . . ? C119 C123 H123 118.8 . . ? H12F C124 H12G 109.5 . . ? H12F C124 H12H 109.5 . . ? H12G C124 H12H 109.5 . . ? C167 C124 H12F 109.5 . . ? C167 C124 H12G 109.5 . . ? C167 C124 H12H 109.5 . . ? C18 C125 C61 116.9(2) . . ? C18 C125 C154 115.5(13) . . ? C18 C125 C108 120.9(3) . . ? C61 C125 C154 127.4(13) . . ? C61 C125 C108 122.1(3) . . ? C75 C126 H126 121.2 . . ? C152 C126 C75 117.7(6) . . ? C152 C126 H126 121.2 . . ? C109 C127 C128 121.0(2) . . ? C109 C127 C152 120.6(2) . . ? C128 C127 C152 118.4(3) . . ? C74 C128 C127 120.8(3) . . ? C74 C128 C158 120.0(3) . . ? C74 C128 C136 121.9(5) . . ? C127 C128 C158 119.1(3) . . ? C127 C128 C136 114.7(4) . . ? C22 C129 C134 105.5(7) . . ? C35 C129 C22 109.0(7) . . ? C35 C129 C133 119.2(7) . . ? C35 C129 C134 106.9(7) . . ? C133 C129 C22 109.7(7) . . ? C133 C129 C134 105.6(7) . . ? H13C C130 H13D 109.5 . . ? H13C C130 H13E 109.5 . . ? H13D C130 H13E 109.5 . . ? C167 C130 H13C 109.5 . . ? C167 C130 H13D 109.5 . . ? C167 C130 H13E 109.5 . . ? H13F C131 H13G 109.5 . . ? H13F C131 H13H 109.5 . . ? H13G C131 H13H 109.5 . . ? C156 C131 H13F 109.5 . . ? C156 C131 H13G 109.5 . . ? C156 C131 H13H 109.5 . . ? C55 C132 C118 109.3(7) . . ? C81 C132 C55 108.9(9) . . ? C81 C132 C118 112.7(7) . . ? C81 C132 C135 105.8(8) . . ? C135 C132 C55 110.6(9) . . ? C135 C132 C118 109.5(8) . . ? C129 C133 H13I 109.5 . . ? C129 C133 H13J 109.5 . . ? C129 C133 H13K 109.5 . . ? H13I C133 H13J 109.5 . . ? H13I C133 H13K 109.5 . . ? H13J C133 H13K 109.5 . . ? C129 C134 H13L 109.5 . . ? C129 C134 H13M 109.5 . . ? C129 C134 H13N 109.5 . . ? H13L C134 H13M 109.5 . . ? H13L C134 H13N 109.5 . . ? H13M C134 H13N 109.5 . . ? C132 C135 H13O 109.5 . . ? C132 C135 H13P 109.5 . . ? C132 C135 H13Q 109.5 . . ? H13O C135 H13P 109.5 . . ? H13O C135 H13Q 109.5 . . ? H13P C135 H13Q 109.5 . . ? C113 C140 H14A 109.5 . . ? C113 C140 H14B 109.5 . . ? C113 C140 H14C 109.5 . . ? H14A C140 H14B 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? O6 C142 C13 109.72(19) . . ? O6 C142 H14D 109.7 . . ? O6 C142 H14E 109.7 . . ? C13 C142 H14D 109.7 . . ? C13 C142 H14E 109.7 . . ? H14D C142 H14E 108.2 . . ? C15 C145 H14F 109.5 . . ? C15 C145 H14G 109.5 . . ? C15 C145 H14H 109.5 . . ? H14F C145 H14G 109.5 . . ? H14F C145 H14H 109.5 . . ? H14G C145 H14H 109.5 . . ? C113 C147 H14I 109.5 . . ? C113 C147 H14J 109.5 . . ? C113 C147 H14K 109.5 . . ? H14I C147 H14J 109.5 . . ? H14I C147 H14K 109.5 . . ? H14J C147 H14K 109.5 . . ? C15 C149 H14L 109.5 . . ? C15 C149 H14M 109.5 . . ? C15 C149 H14N 109.5 . . ? H14L C149 H14M 109.5 . . ? H14L C149 H14N 109.5 . . ? H14M C149 H14N 109.5 . . ? C83 C151 H151 119.4 . . ? C165 C151 C83 121.2(4) . . ? C165 C151 H151 119.4 . . ? C116 C152 C127 117.0(4) . . ? C126 C152 C116 120.6(4) . . ? C126 C152 C127 122.2(4) . . ? C127 C152 C91 117.5(5) . . ? C93 C152 C127 132.7(6) . . ? C93 C152 C91 109.5(6) . . ? C23 C154 C29 109(2) . . ? C110 C154 C23 112(2) . . ? C110 C154 C29 110(2) . . ? C110 C154 C125 108.2(19) . . ? C125 C154 C23 102.9(19) . . ? C125 C154 C29 115(2) . . ? C10 C156 C131 106.8(11) . . ? C114 C156 C10 105.3(11) . . ? C114 C156 C120 110.7(14) . . ? C114 C156 C131 107.1(14) . . ? C120 C156 C10 116.8(12) . . ? C120 C156 C131 109.7(13) . . ? C27 C158 C128 117.5(4) . . ? C69 C158 C27 117.6(4) . . ? C69 C158 C128 124.4(4) . . ? Rb2 C160 H16A 160.4 . . ? Rb2 C160 H16B 74.3 . . ? O13 C160 Rb2 52.8(2) . . ? O13 C160 C25 109.1(4) . . ? O13 C160 H16A 109.9 . . ? O13 C160 H16B 109.9 . . ? C25 C160 Rb2 86.5(3) . . ? C25 C160 H16A 109.9 . . ? C25 C160 H16B 109.9 . . ? H16A C160 H16B 108.3 . . ? O11 C163 H16C 109.9 . . ? O11 C163 H16D 109.9 . . ? O11 C163 C179 109.0(5) . . ? H16C C163 H16D 108.3 . . ? C179 C163 H16C 109.9 . . ? C179 C163 H16D 109.9 . . ? C22 C165 H165 119.7 . . ? C151 C165 C22 120.6(4) . . ? C151 C165 H165 119.7 . . ? C52 C167 C3 103.6(8) . . ? C52 C167 C124 102.7(8) . . ? C52 C167 C130 104.9(7) . . ? C124 C167 C3 121.2(8) . . ? C124 C167 C130 103.2(7) . . ? C130 C167 C3 119.0(8) . . ? C15 C169 H16E 109.5 . . ? C15 C169 H16F 109.5 . . ? C15 C169 H16G 109.5 . . ? H16E C169 H16F 109.5 . . ? H16E C169 H16G 109.5 . . ? H16F C169 H16G 109.5 . . ? Rb2 C172 H17A 162.2 . . ? Rb2 C172 H17B 75.0 . . ? O3 C172 Rb2 53.7(3) . . ? O3 C172 H17A 110.0 . . ? O3 C172 H17B 110.0 . . ? O3 C172 C184 108.2(5) . . ? H17A C172 H17B 108.4 . . ? C184 C172 Rb2 84.1(4) . . ? C184 C172 H17A 110.0 . . ? C184 C172 H17B 110.0 . . ? C83 C175 H175 118.9 . . ? C83 C175 C185 122.1(4) . . ? C185 C175 H175 118.9 . . ? Rb2 C177 H17C 73.4 . . ? Rb2 C177 H17D 160.8 . . ? O3 C177 Rb2 53.4(3) . . ? O3 C177 C9 108.3(6) . . ? O3 C177 H17C 110.0 . . ? O3 C177 H17D 110.0 . . ? C9 C177 Rb2 86.4(4) . . ? C9 C177 H17C 110.0 . . ? C9 C177 H17D 110.0 . . ? H17C C177 H17D 108.4 . . ? O17 C179 C163 109.5(4) . . ? O17 C179 H17E 109.8 . . ? O17 C179 H17F 109.8 . . ? C163 C179 H17E 109.8 . . ? C163 C179 H17F 109.8 . . ? H17E C179 H17F 108.2 . . ? Rb2 C184 H18A 141.8 . . ? Rb2 C184 H18B 106.4 . . ? O7 C184 C172 109.8(5) . . ? O7 C184 H18A 109.7 . . ? O7 C184 H18B 109.7 . . ? C172 C184 Rb2 72.5(4) . . ? C172 C184 H18A 109.7 . . ? C172 C184 H18B 109.7 . . ? H18A C184 H18B 108.2 . . ? C22 C185 H185 119.3 . . ? C175 C185 C22 121.3(4) . . ? C175 C185 H185 119.3 . . ? C4 Rb2X C49 37.69(10) . . ? C4 Rb2X C111 60.44(15) . . ? C26 Rb2X C4 39.56(10) . . ? C26 Rb2X C49 23.03(9) . . ? C26 Rb2X C59 41.62(15) . . ? C26 Rb2X C111 23.21(9) . . ? C26 Rb2X O5 102.1(5) . . ? C26 Rb2X O9 121.0(6) . . ? C59 Rb2X C4 39.82(11) . . ? C59 Rb2X C49 59.48(14) . . ? C59 Rb2X C111 45.13(17) . . ? C59 Rb2X O5 79.4(5) . . ? C86 Rb2X C4 22.78(8) . . ? C86 Rb2X C26 24.72(8) . . ? C86 Rb2X C49 37.34(11) . . ? C86 Rb2X C59 22.92(11) . . ? C86 Rb2X C111 40.16(13) . . ? C86 Rb2X O5 100.0(6) . . ? C86 Rb2X O9 101.3(5) . . ? C86 Rb2X O18 111.2(5) . . ? C111 Rb2X C49 43.33(10) . . ? O2 Rb2X C4 83.7(5) . . ? O2 Rb2X C26 122.6(5) . . ? O2 Rb2X C49 116.7(6) . . ? O2 Rb2X C59 93.4(5) . . ? O2 Rb2X C86 99.5(5) . . ? O2 Rb2X C111 137.9(6) . . ? O2 Rb2X O5 100.0(6) . . ? O2 Rb2X O9 52.7(4) . . ? O2 Rb2X O18 137.7(6) . . ? O5 Rb2X C4 119.1(6) . . ? O5 Rb2X C49 124.5(5) . . ? O5 Rb2X C111 81.4(4) . . ? O9 Rb2X C4 104.3(4) . . ? O9 Rb2X C49 138.5(5) . . ? O9 Rb2X C59 80.0(5) . . ? O9 Rb2X C111 112.7(6) . . ? O9 Rb2X O5 47.5(4) . . ? O15 Rb2X C4 100.6(6) . . ? O15 Rb2X C26 118.8(7) . . ? O15 Rb2X C49 95.8(7) . . ? O15 Rb2X C59 139.5(6) . . ? O15 Rb2X C86 121.8(7) . . ? O15 Rb2X C111 135.2(7) . . ? O15 Rb2X O2 68.3(5) . . ? O15 Rb2X O5 137.5(5) . . ? O15 Rb2X O9 111.3(5) . . ? O15 Rb2X O16 73.1(7) . . ? O15 Rb2X O18 114.2(5) . . ? O16 Rb2X C4 112.3(5) . . ? O16 Rb2X C26 83.7(4) . . ? O16 Rb2X C49 75.1(4) . . ? O16 Rb2X C59 122.5(4) . . ? O16 Rb2X C86 108.1(4) . . ? O16 Rb2X C111 77.9(3) . . ? O16 Rb2X O2 140.4(9) . . ? O16 Rb2X O5 102.5(5) . . ? O16 Rb2X O9 141.8(6) . . ? O16 Rb2X O18 54.7(4) . . ? O18 Rb2X C4 132.8(4) . . ? O18 Rb2X C26 94.1(4) . . ? O18 Rb2X C49 105.2(3) . . ? O18 Rb2X C59 103.7(5) . . ? O18 Rb2X C111 72.3(3) . . ? O18 Rb2X O5 47.7(4) . . ? O18 Rb2X O9 92.2(6) . . ? C103 O2 Rb2X 104.7(11) . . ? C173 O2 Rb2X 133.0(13) . . ? C173 O2 C103 108.5(12) . . ? C68 O5 Rb2X 118.2(9) . . ? C68 O5 C107 110.6(10) . . ? C107 O5 Rb2X 119.2(8) . . ? C105 O9 Rb2X 115.5(10) . . ? C105 O9 C178 116.3(13) . . ? C178 O9 Rb2X 99.8(10) . . ? C39 O15 Rb2X 89.6(10) . . ? C66 O15 Rb2X 105.3(11) . . ? C66 O15 C39 109.7(11) . . ? C176 O16 Rb2X 107.0(9) . . ? C180 O16 Rb2X 138.8(10) . . ? C180 O16 C176 113.1(10) . . ? C174 O18 Rb2X 97.4(8) . . ? C174 O18 C181 113.8(11) . . ? C181 O18 Rb2X 123.3(9) . . ? C137 C31 C141 125.5(9) . . ? C138 C31 C137 117.2(8) . . ? C138 C31 C141 117.2(9) . . ? C161 C33 H33 121.4 . . ? C161 C33 C164 117.2(10) . . ? C164 C33 H33 121.4 . . ? H37A C37 H37B 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C148 C37 H37A 109.5 . . ? C148 C37 H37B 109.5 . . ? C148 C37 H37C 109.5 . . ? O15 C39 H39A 109.2 . . ? O15 C39 H39B 109.2 . . ? O15 C39 C176 112.2(12) . . ? H39A C39 H39B 107.9 . . ? C176 C39 H39A 109.2 . . ? C176 C39 H39B 109.2 . . ? C143 C43 H43 120.8 . . ? C144 C43 H43 120.8 . . ? C144 C43 C143 118.4(7) . . ? H44A C44 H44B 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C157 C44 H44A 109.5 . . ? C157 C44 H44B 109.5 . . ? C157 C44 H44C 109.5 . . ? H46A C46 H46B 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C170 C46 H46A 109.5 . . ? C170 C46 H46B 109.5 . . ? C170 C46 H46C 109.5 . . ? H48A C48 H48B 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C108 C48 H48A 109.5 . . ? C108 C48 H48B 109.5 . . ? C108 C48 H48C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C141 C56 H56A 109.5 . . ? C141 C56 H56B 109.5 . . ? C141 C56 H56C 109.5 . . ? C143 C58 C74 126.2(7) . . ? C146 C58 C74 118.2(8) . . ? C146 C58 C143 115.1(8) . . ? C153 C60 C155 114.6(12) . . ? C153 C60 C157 121.7(12) . . ? C155 C60 C157 118.4(11) . . ? C161 C62 H62 118.7 . . ? C161 C62 C162 122.6(10) . . ? C162 C62 H62 118.7 . . ? H64A C64 H64B 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C166 C64 H64A 109.5 . . ? C166 C64 H64B 109.5 . . ? C166 C64 H64C 109.5 . . ? O15 C66 H66A 109.7 . . ? O15 C66 H66B 109.7 . . ? O15 C66 C103 109.9(13) . . ? H66A C66 H66B 108.2 . . ? C103 C66 H66A 109.7 . . ? C103 C66 H66B 109.7 . . ? O5 C68 H68A 110.6 . . ? O5 C68 H68B 110.6 . . ? O5 C68 C181 105.9(11) . . ? H68A C68 H68B 108.7 . . ? C181 C68 H68A 110.6 . . ? C181 C68 H68B 110.6 . . ? C136 C82 H82 118.0 . . ? C136 C82 C137 124.1(8) . . ? C137 C82 H82 118.0 . . ? C136 C84 H84 118.1 . . ? C138 C84 H84 118.1 . . ? C138 C84 C136 123.9(8) . . ? H85A C85 H85B 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C141 C85 H85A 109.5 . . ? C141 C85 H85B 109.5 . . ? C141 C85 H85C 109.5 . . ? C144 C87 H87 120.2 . . ? C144 C87 C146 119.5(10) . . ? C146 C87 H87 120.2 . . ? H89A C89 H89B 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? C148 C89 H89A 109.5 . . ? C148 C89 H89B 109.5 . . ? C148 C89 H89C 109.5 . . ? C152 C91 H91 118.7 . . ? C153 C91 C152 122.7(10) . . ? C153 C91 H91 118.7 . . ? C152 C93 H93 117.1 . . ? C152 C93 C155 125.8(11) . . ? C155 C93 H93 117.1 . . ? H95A C95 H95B 109.5 . . ? H95A C95 H95C 109.5 . . ? H95B C95 H95C 109.5 . . ? C157 C95 H95A 109.5 . . ? C157 C95 H95B 109.5 . . ? C157 C95 H95C 109.5 . . ? C162 C97 C164 113.9(9) . . ? C162 C97 C166 113.0(10) . . ? C164 C97 C166 130.5(11) . . ? H99A C99 H99B 109.5 . . ? H99A C99 H99C 109.5 . . ? H99B C99 H99C 109.5 . . ? C166 C99 H99A 109.5 . . ? C166 C99 H99B 109.5 . . ? C166 C99 H99C 109.5 . . ? H10G C101 H10H 109.5 . . ? H10G C101 H10I 109.5 . . ? H10H C101 H10I 109.5 . . ? C170 C101 H10G 109.5 . . ? C170 C101 H10H 109.5 . . ? C170 C101 H10I 109.5 . . ? O2 C103 C66 107.1(14) . . ? O2 C103 H10J 110.3 . . ? O2 C103 H10K 110.3 . . ? C66 C103 H10J 110.3 . . ? C66 C103 H10K 110.3 . . ? H10J C103 H10K 108.5 . . ? O9 C105 H10L 110.1 . . ? O9 C105 H10M 110.1 . . ? O9 C105 C107 108.2(12) . . ? H10L C105 H10M 108.4 . . ? C107 C105 H10L 110.1 . . ? C107 C105 H10M 110.1 . . ? O5 C107 C105 111.5(13) . . ? O5 C107 H10N 109.3 . . ? O5 C107 H10O 109.3 . . ? C105 C107 H10N 109.3 . . ? C105 C107 H10O 109.3 . . ? H10N C107 H10O 108.0 . . ? C125 C108 C48 109.0(3) . . ? C125 C108 C182 112.4(3) . . ? C48 C108 C182 107.1(4) . . ? C183 C108 C125 109.3(4) . . ? C183 C108 C48 110.5(4) . . ? C183 C108 C182 108.5(3) . . ? C82 C136 C128 124.6(7) . . ? C82 C136 C84 112.5(8) . . ? C84 C136 C128 122.9(7) . . ? C31 C137 C82 120.9(8) . . ? C31 C137 H137 119.5 . . ? C82 C137 H137 119.5 . . ? C31 C138 C84 121.2(9) . . ? C31 C138 H138 119.4 . . ? C84 C138 H138 119.4 . . ? H13R C139 H13S 109.5 . . ? H13R C139 H13T 109.5 . . ? H13S C139 H13T 109.5 . . ? C141 C139 H13R 109.5 . . ? C141 C139 H13S 109.5 . . ? C141 C139 H13T 109.5 . . ? C31 C141 C85 100.5(9) . . ? C31 C141 C139 103.5(10) . . ? C56 C141 C31 111.2(10) . . ? C56 C141 C85 111.8(13) . . ? C56 C141 C139 133.1(14) . . ? C85 C141 C139 91.1(11) . . ? C43 C143 C58 123.5(6) . . ? C43 C143 H143 118.2 . . ? C58 C143 H143 118.2 . . ? C43 C144 C148 118.6(8) . . ? C87 C144 C43 120.8(8) . . ? C87 C144 C148 120.0(9) . . ? C58 C146 C87 122.7(10) . . ? C58 C146 H146 118.7 . . ? C87 C146 H146 118.7 . . ? C37 C148 C144 91.7(8) . . ? C89 C148 C37 107.8(8) . . ? C89 C148 C144 108.5(8) . . ? C150 C148 C37 116.9(9) . . ? C150 C148 C89 113.4(7) . . ? C150 C148 C144 116.4(9) . . ? C148 C150 H15A 109.5 . . ? C148 C150 H15B 109.5 . . ? C148 C150 H15C 109.5 . . ? H15A C150 H15B 109.5 . . ? H15A C150 H15C 109.5 . . ? H15B C150 H15C 109.5 . . ? C60 C153 C91 117.6(11) . . ? C60 C153 H153 121.2 . . ? C91 C153 H153 121.2 . . ? C60 C155 H155 119.4 . . ? C93 C155 C60 121.1(11) . . ? C93 C155 H155 119.4 . . ? C44 C157 C95 104.8(13) . . ? C60 C157 C44 110.5(12) . . ? C60 C157 C95 113.6(13) . . ? C159 C157 C44 118.2(14) . . ? C159 C157 C60 106.6(11) . . ? C159 C157 C95 103.2(14) . . ? C157 C159 H15D 109.5 . . ? C157 C159 H15E 109.5 . . ? C157 C159 H15F 109.5 . . ? H15D C159 H15E 109.5 . . ? H15D C159 H15F 109.5 . . ? H15E C159 H15F 109.5 . . ? C33 C161 C109 120.9(12) . . ? C62 C161 C109 118.2(10) . . ? C62 C161 C33 119.1(11) . . ? C62 C162 H162 118.8 . . ? C97 C162 C62 122.5(10) . . ? C97 C162 H162 118.8 . . ? C33 C164 C97 123.0(9) . . ? C33 C164 H164 118.5 . . ? C97 C164 H164 118.5 . . ? C64 C166 C97 108.0(11) . . ? C64 C166 C99 115.2(12) . . ? C64 C166 C168 117.6(13) . . ? C99 C166 C97 103.6(11) . . ? C168 C166 C97 114.8(12) . . ? C168 C166 C99 96.6(13) . . ? C166 C168 H16H 109.5 . . ? C166 C168 H16I 109.5 . . ? C166 C168 H16J 109.5 . . ? H16H C168 H16I 109.5 . . ? H16H C168 H16J 109.5 . . ? H16I C168 H16J 109.5 . . ? C10 C170 C46 105.1(5) . . ? C101 C170 C10 110.6(5) . . ? C101 C170 C46 107.7(7) . . ? C171 C170 C10 113.5(5) . . ? C171 C170 C46 113.4(7) . . ? C171 C170 C101 106.6(5) . . ? C170 C171 H17G 109.5 . . ? C170 C171 H17H 109.5 . . ? C170 C171 H17I 109.5 . . ? H17G C171 H17H 109.5 . . ? H17G C171 H17I 109.5 . . ? H17H C171 H17I 109.5 . . ? O2 C173 H17J 110.3 . . ? O2 C173 H17K 110.3 . . ? O2 C173 C178 106.9(15) . . ? H17J C173 H17K 108.6 . . ? C178 C173 H17J 110.3 . . ? C178 C173 H17K 110.3 . . ? O18 C174 H17L 109.7 . . ? O18 C174 H17M 109.7 . . ? O18 C174 C180 109.8(11) . . ? H17L C174 H17M 108.2 . . ? C180 C174 H17L 109.7 . . ? C180 C174 H17M 109.7 . . ? O16 C176 C39 106.7(11) . . ? O16 C176 H17N 110.4 . . ? O16 C176 H17O 110.4 . . ? C39 C176 H17N 110.4 . . ? C39 C176 H17O 110.4 . . ? H17N C176 H17O 108.6 . . ? O9 C178 C173 108.8(16) . . ? O9 C178 H17P 109.9 . . ? O9 C178 H17Q 109.9 . . ? C173 C178 H17P 109.9 . . ? C173 C178 H17Q 109.9 . . ? H17P C178 H17Q 108.3 . . ? O16 C180 C174 109.9(11) . . ? O16 C180 H18C 109.7 . . ? O16 C180 H18D 109.7 . . ? C174 C180 H18C 109.7 . . ? C174 C180 H18D 109.7 . . ? H18C C180 H18D 108.2 . . ? O18 C181 C68 109.4(12) . . ? O18 C181 H18E 109.8 . . ? O18 C181 H18F 109.8 . . ? C68 C181 H18E 109.8 . . ? C68 C181 H18F 109.8 . . ? H18E C181 H18F 108.2 . . ? C108 C182 H18G 109.5 . . ? C108 C182 H18H 109.5 . . ? C108 C182 H18I 109.5 . . ? H18G C182 H18H 109.5 . . ? H18G C182 H18I 109.5 . . ? H18H C182 H18I 109.5 . . ? C108 C183 H18J 109.5 . . ? C108 C183 H18K 109.5 . . ? C108 C183 H18L 109.5 . . ? H18J C183 H18K 109.5 . . ? H18J C183 H18L 109.5 . . ? H18K C183 H18L 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 O4 2.8965(16) . ? Rb1 O6 2.9575(16) . ? Rb1 O8 2.9774(16) . ? Rb1 O10 3.0681(16) . ? Rb1 O12 3.0330(17) . ? Rb1 O14 2.8473(16) . ? Rb1 C26 3.258(2) . ? Rb1 C59 3.484(2) . ? Rb1 C76 3.465(2) . ? Rb1 C86 3.3591(19) . ? Rb1 C90 3.308(2) . ? Rb1 C111 3.230(2) . ? Rb2 O1 2.915(5) . ? Rb2 O3 2.975(5) . ? Rb2 O7 2.842(5) . ? Rb2 O11 2.944(5) . ? Rb2 O13 3.078(4) . ? Rb2 O17 3.073(5) . ? Rb2 C26 3.302(2) . ? Rb2 C59 3.205(2) . ? Rb2 C76 3.469(2) . ? Rb2 C86 3.1550(19) . ? Rb2 C90 3.550(2) . ? Rb2 C111 3.449(2) . ? O1 C9 1.410(6) . ? O1 C20 1.412(7) . ? O3 C172 1.424(6) . ? O3 C177 1.433(7) . ? O4 C28 1.415(3) . ? O4 C121 1.423(3) . ? O6 C92 1.413(3) . ? O6 C142 1.420(3) . ? O7 C40 1.408(6) . ? O7 C184 1.427(7) . ? O8 C8 1.422(3) . ? O8 C96 1.416(3) . ? O10 C13 1.416(3) . ? O10 C100 1.422(3) . ? O11 C25 1.415(6) . ? O11 C163 1.415(7) . ? O12 C7 1.427(3) . ? O12 C115 1.430(3) . ? O13 C112 1.401(8) . ? O13 C160 1.426(7) . ? O14 C102 1.410(3) . ? O14 C104 1.414(3) . ? O17 C21 1.430(6) . ? O17 C179 1.411(6) . ? C1 H1 0.9500 . ? C2 C117 1.407(3) . ? C3 C73 1.440(9) . ? C3 C167 1.582(10) . ? C4 C86 1.408(3) . ? C4 Rb2X 3.631(9) . ? C5 C123 1.398(3) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C102 1.495(4) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C177 1.506(7) . ? C10 C11 1.399(4) . ? C10 C156 1.524(14) . ? C10 C170 1.539(7) . ? C11 H11 0.9500 . ? C12 H12 0.9500 . ? C12 C73 1.380(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C142 1.489(4) . ? C14 H14 0.9500 . ? C14 C119 1.389(4) . ? C15 C145 1.521(4) . ? C15 C149 1.535(4) . ? C15 C169 1.533(4) . ? C16 C2 1.426(3) . ? C16 C57 1.443(3) . ? C16 C78 1.426(3) . ? C17 C4 1.447(3) . ? C17 H17 0.9500 . ? C18 H18 0.9500 . ? C19 H19 0.9500 . ? C19 C61 1.380(3) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C20 C21 1.499(7) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C129 1.556(8) . ? C22 C185 1.381(8) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 C51 1.440(3) . ? C24 C59 1.405(3) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C111 1.447(3) . ? C26 Rb2X 3.340(8) . ? C27 H27 0.9500 . ? C27 C71 1.390(6) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28 C115 1.498(4) . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 C19 1.404(3) . ? C30 C32 1.463(3) . ? C30 C67 1.406(3) . ? C32 C41 1.416(3) . ? C32 C49 1.424(3) . ? C34 C17 1.378(3) . ? C34 C24 1.440(3) . ? C34 H34 0.9500 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C4 1.434(3) . ? C36 C38 1.422(3) . ? C36 C49 1.480(3) . ? C38 C45 1.456(3) . ? C38 C57 1.412(3) . ? C40 H40A 0.9900 . ? C40 H40B 0.9900 . ? C41 C53 1.443(3) . ? C41 C57 1.429(3) . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C45 C47 1.412(3) . ? C45 C70 1.414(3) . ? C47 H47 0.9500 . ? C47 C65 1.375(3) . ? C49 C26 1.444(3) . ? C49 Rb2X 3.689(10) . ? C50 C79 1.539(7) . ? C50 C122 1.379(7) . ? C51 C72 1.466(3) . ? C51 C74 1.406(4) . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 C5 1.422(3) . ? C53 C63 1.420(3) . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C59 C76 1.418(3) . ? C59 C86 1.385(3) . ? C59 Rb2X 3.555(15) . ? C61 H61 0.9500 . ? C61 C125 1.394(4) . ? C63 C14 1.406(4) . ? C63 C78 1.459(4) . ? C65 H65 0.9500 . ? C65 C98 1.418(4) . ? C67 C5 1.463(3) . ? C67 C18 1.407(3) . ? C69 H69 0.9500 . ? C69 C122 1.387(6) . ? C70 C2 1.446(4) . ? C70 C88 1.415(3) . ? C71 C50 1.385(7) . ? C71 H71 0.9500 . ? C72 C76 1.433(3) . ? C72 C109 1.413(3) . ? C73 H73 0.9500 . ? C74 C106 1.488(8) . ? C74 C128 1.396(4) . ? C74 C58 1.530(9) . ? C75 H75 0.9500 . ? C75 C126 1.419(7) . ? C76 C90 1.436(3) . ? C77 H77 0.9500 . ? C78 C11 1.396(4) . ? C79 C42 1.507(8) . ? C79 C54 1.609(9) . ? C79 C80 1.579(9) . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C83 C109 1.511(6) . ? C83 C151 1.427(10) . ? C83 C175 1.371(9) . ? C86 C26 1.417(3) . ? C86 Rb2X 3.271(10) . ? C88 H88 0.9500 . ? C88 C98 1.371(4) . ? C90 H90 0.9500 . ? C90 C111 1.387(3) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C92 C96 1.494(4) . ? C94 C1 1.388(8) . ? C94 C3 1.397(10) . ? C94 H94 0.9500 . ? C96 H96A 0.9900 . ? C96 H96B 0.9900 . ? C98 C113 1.532(3) . ? C100 H10A 0.9900 . ? C100 H10B 0.9900 . ? C100 C104 1.477(4) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C104 H10E 0.9900 . ? C104 H10F 0.9900 . ? C106 C1 1.376(10) . ? C106 C12 1.416(9) . ? C109 C127 1.396(4) . ? C109 C161 1.454(11) . ? C110 H11C 0.9800 . ? C110 H11D 0.9800 . ? C110 H11E 0.9800 . ? C111 H111 0.9500 . ? C111 Rb2X 3.671(11) . ? C112 C40 1.516(9) . ? C112 H11F 0.9900 . ? C112 H11G 0.9900 . ? C113 C6 1.532(4) . ? C113 C140 1.523(4) . ? C113 C147 1.532(4) . ? C114 H11H 0.9800 . ? C114 H11I 0.9800 . ? C114 H11J 0.9800 . ? C115 H11A 0.9900 . ? C115 H11B 0.9900 . ? C116 C77 1.382(6) . ? C116 H116 0.9500 . ? C116 C152 1.381(7) . ? C117 C10 1.377(4) . ? C117 H117 0.9500 . ? C118 C75 1.491(10) . ? C118 C77 1.283(10) . ? C118 C132 1.566(9) . ? C119 C15 1.539(4) . ? C119 C123 1.383(4) . ? C120 H12C 0.9800 . ? C120 H12D 0.9800 . ? C120 H12E 0.9800 . ? C121 C8 1.488(4) . ? C121 H12A 0.9900 . ? C121 H12B 0.9900 . ? C122 H122 0.9500 . ? C123 H123 0.9500 . ? C124 H12F 0.9800 . ? C124 H12G 0.9800 . ? C124 H12H 0.9800 . ? C125 C18 1.382(4) . ? C125 C154 1.528(18) . ? C125 C108 1.528(4) . ? C126 H126 0.9500 . ? C126 C152 1.352(7) . ? C127 C128 1.420(4) . ? C127 C152 1.491(4) . ? C128 C158 1.442(6) . ? C128 C136 1.659(10) . ? C129 C35 1.469(8) . ? C129 C133 1.522(9) . ? C129 C134 1.586(9) . ? C130 H13C 0.9800 . ? C130 H13D 0.9800 . ? C130 H13E 0.9800 . ? C131 H13F 0.9800 . ? C131 H13G 0.9800 . ? C131 H13H 0.9800 . ? C132 C55 1.535(11) . ? C132 C81 1.508(11) . ? C132 C135 1.512(10) . ? C133 H13I 0.9800 . ? C133 H13J 0.9800 . ? C133 H13K 0.9800 . ? C134 H13L 0.9800 . ? C134 H13M 0.9800 . ? C134 H13N 0.9800 . ? C135 H13O 0.9800 . ? C135 H13P 0.9800 . ? C135 H13Q 0.9800 . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C142 H14D 0.9900 . ? C142 H14E 0.9900 . ? C145 H14F 0.9800 . ? C145 H14G 0.9800 . ? C145 H14H 0.9800 . ? C147 H14I 0.9800 . ? C147 H14J 0.9800 . ? C147 H14K 0.9800 . ? C149 H14L 0.9800 . ? C149 H14M 0.9800 . ? C149 H14N 0.9800 . ? C151 H151 0.9500 . ? C151 C165 1.380(5) . ? C152 C91 1.568(11) . ? C152 C93 1.305(11) . ? C154 C23 1.533(19) . ? C154 C29 1.541(19) . ? C154 C110 1.519(19) . ? C156 C114 1.493(16) . ? C156 C120 1.522(15) . ? C156 C131 1.560(16) . ? C158 C27 1.380(7) . ? C158 C69 1.365(7) . ? C160 C25 1.493(9) . ? C160 H16A 0.9900 . ? C160 H16B 0.9900 . ? C163 H16C 0.9900 . ? C163 H16D 0.9900 . ? C163 C179 1.476(7) . ? C165 C22 1.390(7) . ? C165 H165 0.9500 . ? C167 C52 1.541(11) . ? C167 C124 1.540(10) . ? C167 C130 1.549(11) . ? C169 H16E 0.9800 . ? C169 H16F 0.9800 . ? C169 H16G 0.9800 . ? C172 H17A 0.9900 . ? C172 H17B 0.9900 . ? C172 C184 1.493(7) . ? C175 H175 0.9500 . ? C175 C185 1.379(6) . ? C177 H17C 0.9900 . ? C177 H17D 0.9900 . ? C179 H17E 0.9900 . ? C179 H17F 0.9900 . ? C184 H18A 0.9900 . ? C184 H18B 0.9900 . ? C185 H185 0.9500 . ? O2 Rb2X 2.740(16) . ? O2 C103 1.432(14) . ? O2 C173 1.410(14) . ? O5 Rb2X 3.56(2) . ? O5 C68 1.435(13) . ? O5 C107 1.438(14) . ? O9 Rb2X 3.46(2) . ? O9 C105 1.407(13) . ? O9 C178 1.426(13) . ? O15 Rb2X 2.34(2) . ? O15 C39 1.424(12) . ? O15 C66 1.402(13) . ? O16 Rb2X 2.431(16) . ? O16 C176 1.405(14) . ? O16 C180 1.399(12) . ? O18 Rb2X 3.319(16) . ? O18 C174 1.414(15) . ? O18 C181 1.419(15) . ? C31 C138 1.367(11) . ? C31 C141 1.569(12) . ? C33 H33 0.9500 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C43 H43 0.9500 . ? C43 C144 1.377(10) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C56 C141 1.504(13) . ? C60 C155 1.423(15) . ? C60 C157 1.514(12) . ? C62 H62 0.9500 . ? C62 C162 1.381(11) . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C82 H82 0.9500 . ? C82 C137 1.400(10) . ? C84 H84 0.9500 . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C87 H87 0.9500 . ? C87 C146 1.391(10) . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C91 H91 0.9500 . ? C91 C153 1.392(12) . ? C93 H93 0.9500 . ? C95 H95A 0.9800 . ? C95 H95B 0.9800 . ? C95 H95C 0.9800 . ? C97 C164 1.442(13) . ? C97 C166 1.602(12) . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C101 H10G 0.9800 . ? C101 H10H 0.9800 . ? C101 H10I 0.9800 . ? C103 C66 1.496(14) . ? C103 H10J 0.9900 . ? C103 H10K 0.9900 . ? C105 H10L 0.9900 . ? C105 H10M 0.9900 . ? C105 C107 1.465(14) . ? C107 H10N 0.9900 . ? C107 H10O 0.9900 . ? C108 C48 1.539(5) . ? C108 C183 1.518(7) . ? C136 C82 1.397(11) . ? C136 C84 1.405(11) . ? C137 C31 1.379(11) . ? C137 H137 0.9500 . ? C138 C84 1.399(11) . ? C138 H138 0.9500 . ? C139 H13R 0.9800 . ? C139 H13S 0.9800 . ? C139 H13T 0.9800 . ? C139 C141 1.644(13) . ? C141 C85 1.591(12) . ? C143 C43 1.379(8) . ? C143 C58 1.399(10) . ? C143 H143 0.9500 . ? C144 C87 1.359(11) . ? C144 C148 1.560(10) . ? C146 C58 1.383(10) . ? C146 H146 0.9500 . ? C148 C37 1.544(12) . ? C148 C89 1.529(11) . ? C148 C150 1.490(11) . ? C150 H15A 0.9800 . ? C150 H15B 0.9800 . ? C150 H15C 0.9800 . ? C153 C60 1.320(15) . ? C153 H153 0.9500 . ? C155 C93 1.384(12) . ? C155 H155 0.9500 . ? C157 C44 1.549(17) . ? C157 C95 1.555(16) . ? C157 C159 1.452(16) . ? C159 H15D 0.9800 . ? C159 H15E 0.9800 . ? C159 H15F 0.9800 . ? C161 C33 1.399(16) . ? C161 C62 1.329(13) . ? C162 C97 1.378(13) . ? C162 H162 0.9500 . ? C164 C33 1.411(11) . ? C164 H164 0.9500 . ? C166 C64 1.503(12) . ? C166 C99 1.589(12) . ? C166 C168 1.564(12) . ? C168 H16H 0.9800 . ? C168 H16I 0.9800 . ? C168 H16J 0.9800 . ? C170 C46 1.558(9) . ? C170 C101 1.532(8) . ? C170 C171 1.514(9) . ? C171 H17G 0.9800 . ? C171 H17H 0.9800 . ? C171 H17I 0.9800 . ? C173 H17J 0.9900 . ? C173 H17K 0.9900 . ? C173 C178 1.488(14) . ? C174 H17L 0.9900 . ? C174 H17M 0.9900 . ? C174 C180 1.514(15) . ? C176 C39 1.466(13) . ? C176 H17N 0.9900 . ? C176 H17O 0.9900 . ? C178 H17P 0.9900 . ? C178 H17Q 0.9900 . ? C180 H18C 0.9900 . ? C180 H18D 0.9900 . ? C181 C68 1.502(16) . ? C181 H18E 0.9900 . ? C181 H18F 0.9900 . ? C182 C108 1.540(6) . ? C182 H18G 0.9800 . ? C182 H18H 0.9800 . ? C182 H18I 0.9800 . ? C183 H18J 0.9800 . ? C183 H18K 0.9800 . ? C183 H18L 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 O4 C28 C115 23.8(2) . . . . ? Rb1 O4 C121 C8 -32.3(3) . . . . ? Rb1 O6 C92 C96 28.1(3) . . . . ? Rb1 O6 C142 C13 -30.5(3) . . . . ? Rb1 O8 C8 C121 -64.9(2) . . . . ? Rb1 O8 C96 C92 68.57(19) . . . . ? Rb1 O10 C13 C142 -62.5(2) . . . . ? Rb1 O10 C100 C104 66.2(2) . . . . ? Rb1 O12 C7 C102 -67.30(19) . . . . ? Rb1 O12 C115 C28 70.83(19) . . . . ? Rb1 O14 C102 C7 -29.9(3) . . . . ? Rb1 O14 C104 C100 26.7(3) . . . . ? Rb1 C7 C102 O14 20.36(18) . . . . ? Rb1 C26 C111 Rb2 139.94(6) . . . . ? Rb1 C26 C111 C90 71.21(19) . . . . ? Rb1 C26 C111 Rb2X 147.8(3) . . . . ? Rb1 C59 C76 Rb2 -131.74(6) . . . . ? Rb1 C59 C76 C72 117.65(15) . . . . ? Rb1 C59 C76 C90 -63.63(16) . . . . ? Rb1 C59 C86 Rb2 140.58(5) . . . . ? Rb1 C59 C86 C4 -121.75(19) . . . . ? Rb1 C59 C86 C26 65.78(17) . . . . ? Rb1 C59 C86 Rb2X 144.44(19) . . . . ? Rb1 C76 C90 Rb2 -127.94(5) . . . . ? Rb1 C76 C90 C111 -67.56(19) . . . . ? Rb1 C86 C26 Rb2 143.60(6) . . . . ? Rb1 C86 C26 C49 -116.95(14) . . . . ? Rb1 C86 C26 C111 70.35(15) . . . . ? Rb1 C86 C26 Rb2X 154.7(4) . . . . ? Rb1 C90 C111 Rb2 -133.09(5) . . . . ? Rb1 C90 C111 C26 -69.78(18) . . . . ? Rb1 C90 C111 Rb2X -132.08(15) . . . . ? Rb1 C100 C104 O14 -17.18(17) . . . . ? Rb2 O1 C9 C177 22.4(9) . . . . ? Rb2 O1 C20 C21 -31.6(8) . . . . ? Rb2 O3 C172 C184 -67.9(5) . . . . ? Rb2 O3 C177 C9 70.9(6) . . . . ? Rb2 O7 C40 C112 33.2(7) . . . . ? Rb2 O7 C184 C172 -27.8(6) . . . . ? Rb2 O11 C25 C160 -18.8(5) . . . . ? Rb2 O11 C163 C179 28.9(5) . . . . ? Rb2 O13 C112 C40 63.6(4) . . . . ? Rb2 O13 C160 C25 -70.0(4) . . . . ? Rb2 O17 C21 C20 -64.0(5) . . . . ? Rb2 O17 C179 C163 69.1(5) . . . . ? Rb2 C4 C86 Rb1 172.58(18) . . . . ? Rb2 C4 C86 C26 87.96(16) . . . . ? Rb2 C4 C86 C59 -85.08(19) . . . . ? Rb2 C26 C111 Rb1 -139.94(6) . . . . ? Rb2 C26 C111 C90 -68.73(19) . . . . ? Rb2 C59 C76 Rb1 131.74(6) . . . . ? Rb2 C59 C76 C72 -110.60(15) . . . . ? Rb2 C59 C76 C90 68.11(17) . . . . ? Rb2 C59 C86 Rb1 -140.58(5) . . . . ? Rb2 C59 C86 C4 97.67(18) . . . . ? Rb2 C59 C86 C26 -74.80(18) . . . . ? Rb2 C76 C90 Rb1 127.94(5) . . . . ? Rb2 C76 C90 C111 60.38(19) . . . . ? Rb2 C86 C26 Rb1 -143.60(6) . . . . ? Rb2 C86 C26 C49 99.45(13) . . . . ? Rb2 C86 C26 C111 -73.25(16) . . . . ? Rb2 C90 C111 Rb1 133.09(5) . . . . ? Rb2 C90 C111 C26 63.32(18) . . . . ? Rb2 C112 C40 O7 -21.3(4) . . . . ? Rb2 C160 C25 O11 12.1(3) . . . . ? Rb2 C172 C184 O7 19.0(4) . . . . ? O1 C9 C177 Rb2 -15.6(7) . . . . ? O1 C9 C177 O3 -65.1(9) . . . . ? O1 C20 C21 O17 66.7(8) . . . . ? O3 C172 C184 Rb2 48.6(4) . . . . ? O3 C172 C184 O7 67.6(7) . . . . ? O4 C28 C115 Rb1 -16.17(16) . . . . ? O4 C28 C115 O12 -67.1(2) . . . . ? O4 C121 C8 Rb1 21.58(17) . . . . ? O4 C121 C8 O8 66.3(3) . . . . ? O6 C92 C96 Rb1 -19.42(18) . . . . ? O6 C92 C96 O8 -66.0(2) . . . . ? O10 C13 C142 O6 62.4(3) . . . . ? O10 C100 C104 O14 -65.2(3) . . . . ? O11 C163 C179 O17 -69.4(6) . . . . ? O12 C7 C102 Rb1 50.07(16) . . . . ? O12 C7 C102 O14 70.4(3) . . . . ? O13 C112 C40 O7 -68.1(6) . . . . ? O13 C160 C25 O11 60.7(5) . . . . ? C1 C94 C3 C73 3.0(17) . . . . ? C1 C94 C3 C167 -159.0(9) . . . . ? C1 C106 C12 C73 3.6(14) . . . . ? C2 C16 C57 C38 6.2(3) . . . . ? C2 C16 C57 C41 -175.77(19) . . . . ? C2 C16 C78 C11 0.4(3) . . . . ? C2 C16 C78 C63 178.94(19) . . . . ? C2 C70 C88 C98 -173.2(2) . . . . ? C2 C117 C10 C11 1.2(4) . . . . ? C2 C117 C10 C156 -168.5(9) . . . . ? C2 C117 C10 C170 -177.7(4) . . . . ? C3 C94 C1 C106 1.3(16) . . . . ? C4 C36 C38 C45 24.3(3) . . . . ? C4 C36 C38 C57 -157.2(2) . . . . ? C4 C36 C49 C26 -1.2(2) . . . . ? C4 C36 C49 C32 172.44(17) . . . . ? C4 C36 C49 Rb2X 60.6(3) . . . . ? C4 C86 C26 Rb1 116.20(16) . . . . ? C4 C86 C26 Rb2 -100.20(16) . . . . ? C4 C86 C26 C49 -0.8(2) . . . . ? C4 C86 C26 C111 -173.45(17) . . . . ? C4 C86 C26 Rb2X -89.1(4) . . . . ? C5 C53 C63 C14 5.4(3) . . . . ? C5 C53 C63 C78 -174.86(19) . . . . ? C5 C67 C18 C125 174.4(2) . . . . ? C7 O12 C115 Rb1 108.01(18) . . . . ? C7 O12 C115 C28 178.8(2) . . . . ? C8 O8 C96 Rb1 118.09(18) . . . . ? C8 O8 C96 C92 -173.34(18) . . . . ? C9 O1 C20 C21 175.5(7) . . . . ? C11 C10 C156 C114 133.8(11) . . . . ? C11 C10 C156 C120 10.5(17) . . . . ? C11 C10 C156 C131 -112.6(11) . . . . ? C11 C10 C170 C46 -70.1(7) . . . . ? C11 C10 C170 C101 45.8(7) . . . . ? C11 C10 C170 C171 165.5(5) . . . . ? C12 C106 C1 C94 -4.6(16) . . . . ? C13 O10 C100 Rb1 118.94(17) . . . . ? C13 O10 C100 C104 -174.9(2) . . . . ? C14 C63 C78 C11 -6.2(3) . . . . ? C14 C63 C78 C16 175.3(2) . . . . ? C14 C119 C15 C145 -125.9(3) . . . . ? C14 C119 C15 C149 -6.1(4) . . . . ? C14 C119 C15 C169 114.8(3) . . . . ? C14 C119 C123 C5 2.5(4) . . . . ? C15 C119 C123 C5 -178.0(2) . . . . ? C16 C2 C117 C10 -2.5(4) . . . . ? C16 C78 C11 C10 -1.8(4) . . . . ? C17 C4 C86 Rb1 -101.96(18) . . . . ? C17 C4 C86 Rb2 85.46(17) . . . . ? C17 C4 C86 C26 173.42(17) . . . . ? C17 C4 C86 C59 0.4(3) . . . . ? C17 C4 C86 Rb2X 92.6(3) . . . . ? C17 C34 C24 C51 179.3(2) . . . . ? C17 C34 C24 C59 -1.1(3) . . . . ? C18 C67 C5 C53 -164.0(2) . . . . ? C18 C67 C5 C123 13.3(3) . . . . ? C18 C125 C154 C23 -125.5(18) . . . . ? C18 C125 C154 C29 -7(3) . . . . ? C18 C125 C154 C110 116(2) . . . . ? C18 C125 C108 C48 -56.7(5) . . . . ? C18 C125 C108 C182 -175.3(3) . . . . ? C18 C125 C108 C183 64.2(4) . . . . ? C19 C30 C32 C41 157.0(2) . . . . ? C19 C30 C32 C49 -23.3(3) . . . . ? C19 C30 C67 C5 -172.1(2) . . . . ? C19 C30 C67 C18 3.9(3) . . . . ? C19 C61 C125 C18 2.1(4) . . . . ? C19 C61 C125 C154 175.8(17) . . . . ? C19 C61 C125 C108 180.0(3) . . . . ? C20 O1 C9 C177 175.8(7) . . . . ? C21 O17 C179 C163 -178.2(6) . . . . ? C24 C34 C17 C4 -1.1(3) . . . . ? C24 C51 C72 C76 1.1(2) . . . . ? C24 C51 C72 C109 177.1(2) . . . . ? C24 C51 C74 C106 10.6(5) . . . . ? C24 C51 C74 C128 -171.2(2) . . . . ? C24 C51 C74 C58 -0.9(6) . . . . ? C24 C59 C76 Rb1 -120.93(16) . . . . ? C24 C59 C76 Rb2 107.32(17) . . . . ? C24 C59 C76 C72 -3.3(2) . . . . ? C24 C59 C76 C90 175.44(18) . . . . ? C24 C59 C86 Rb1 119.05(19) . . . . ? C24 C59 C86 Rb2 -100.37(19) . . . . ? C24 C59 C86 C4 -2.7(3) . . . . ? C24 C59 C86 C26 -175.17(19) . . . . ? C24 C59 C86 Rb2X -96.5(3) . . . . ? C25 O11 C163 C179 -173.3(4) . . . . ? C27 C71 C50 C79 177.3(5) . . . . ? C27 C71 C50 C122 -3.0(9) . . . . ? C27 C158 C69 C122 -2.6(8) . . . . ? C28 O4 C121 C8 173.8(2) . . . . ? C30 C19 C61 C125 0.4(4) . . . . ? C30 C32 C41 C53 17.9(3) . . . . ? C30 C32 C41 C57 -164.67(18) . . . . ? C30 C32 C49 C26 -21.2(3) . . . . ? C30 C32 C49 C36 167.15(18) . . . . ? C30 C32 C49 Rb2X -96.0(3) . . . . ? C30 C67 C5 C53 11.9(3) . . . . ? C30 C67 C5 C123 -170.8(2) . . . . ? C30 C67 C18 C125 -1.5(4) . . . . ? C32 C30 C19 C61 -177.4(2) . . . . ? C32 C30 C67 C5 1.8(3) . . . . ? C32 C30 C67 C18 177.8(2) . . . . ? C32 C41 C53 C5 -4.4(3) . . . . ? C32 C41 C53 C63 171.89(19) . . . . ? C32 C41 C57 C16 -179.37(18) . . . . ? C32 C41 C57 C38 -1.4(3) . . . . ? C32 C49 C26 Rb1 100.6(2) . . . . ? C32 C49 C26 Rb2 -97.1(2) . . . . ? C32 C49 C26 C86 -171.2(2) . . . . ? C32 C49 C26 C111 -1.5(4) . . . . ? C32 C49 C26 Rb2X -96.2(3) . . . . ? C34 C17 C4 Rb2 58.7(2) . . . . ? C34 C17 C4 C36 171.6(2) . . . . ? C34 C17 C4 C86 1.4(3) . . . . ? C34 C17 C4 Rb2X 68.6(4) . . . . ? C34 C24 C51 C72 176.7(2) . . . . ? C34 C24 C51 C74 -8.5(5) . . . . ? C34 C24 C59 Rb1 93.69(19) . . . . ? C34 C24 C59 Rb2 -79.99(18) . . . . ? C34 C24 C59 C76 -175.79(18) . . . . ? C34 C24 C59 C86 3.0(3) . . . . ? C34 C24 C59 Rb2X -70.4(4) . . . . ? C36 C4 C86 Rb1 84.64(17) . . . . ? C36 C4 C86 Rb2 -87.94(15) . . . . ? C36 C4 C86 C26 0.0(2) . . . . ? C36 C4 C86 C59 -173.02(18) . . . . ? C36 C4 C86 Rb2X -80.8(3) . . . . ? C36 C38 C45 C47 22.4(3) . . . . ? C36 C38 C45 C70 -165.03(19) . . . . ? C36 C38 C57 C16 162.92(18) . . . . ? C36 C38 C57 C41 -15.1(3) . . . . ? C36 C49 C26 Rb1 -87.08(17) . . . . ? C36 C49 C26 Rb2 75.24(15) . . . . ? C36 C49 C26 C86 1.2(2) . . . . ? C36 C49 C26 C111 170.8(2) . . . . ? C36 C49 C26 Rb2X 76.1(2) . . . . ? C38 C36 C4 Rb2 118.8(2) . . . . ? C38 C36 C4 C17 4.7(4) . . . . ? C38 C36 C4 C86 175.5(2) . . . . ? C38 C36 C4 Rb2X 112.8(3) . . . . ? C38 C36 C49 C26 -176.74(17) . . . . ? C38 C36 C49 C32 -3.1(3) . . . . ? C38 C36 C49 Rb2X -115.0(4) . . . . ? C38 C45 C47 C65 176.0(2) . . . . ? C38 C45 C70 C2 -1.8(3) . . . . ? C38 C45 C70 C88 -177.12(19) . . . . ? C40 O7 C184 Rb2 -154.3(6) . . . . ? C40 O7 C184 C172 177.9(5) . . . . ? C41 C32 C49 C26 158.6(2) . . . . ? C41 C32 C49 C36 -13.1(3) . . . . ? C41 C32 C49 Rb2X 83.7(3) . . . . ? C41 C53 C5 C67 -10.7(3) . . . . ? C41 C53 C5 C123 171.9(2) . . . . ? C41 C53 C63 C14 -171.0(2) . . . . ? C41 C53 C63 C78 8.7(3) . . . . ? C45 C38 C57 C16 -18.5(3) . . . . ? C45 C38 C57 C41 163.55(18) . . . . ? C45 C47 C65 C98 0.3(3) . . . . ? C45 C70 C2 C16 -10.6(3) . . . . ? C45 C70 C2 C117 174.5(2) . . . . ? C45 C70 C88 C98 2.0(3) . . . . ? C47 C45 C70 C2 171.04(19) . . . . ? C47 C45 C70 C88 -4.3(3) . . . . ? C47 C65 C98 C88 -2.7(3) . . . . ? C47 C65 C98 C113 179.4(2) . . . . ? C49 C26 C111 Rb1 117.2(3) . . . . ? C49 C26 C111 Rb2 -102.8(3) . . . . ? C49 C26 C111 C90 -171.5(2) . . . . ? C49 C26 C111 Rb2X -95.0(4) . . . . ? C49 C32 C41 C53 -161.84(18) . . . . ? C49 C32 C41 C57 15.6(3) . . . . ? C49 C36 C4 Rb2 -55.95(14) . . . . ? C49 C36 C4 C17 -170.1(2) . . . . ? C49 C36 C4 C86 0.7(2) . . . . ? C49 C36 C4 Rb2X -61.9(3) . . . . ? C49 C36 C38 C45 -161.43(18) . . . . ? C49 C36 C38 C57 17.1(3) . . . . ? C51 C24 C59 Rb1 -86.61(18) . . . . ? C51 C24 C59 Rb2 99.71(15) . . . . ? C51 C24 C59 C76 3.9(2) . . . . ? C51 C24 C59 C86 -177.31(19) . . . . ? C51 C24 C59 Rb2X 109.3(3) . . . . ? C51 C72 C76 Rb1 86.53(18) . . . . ? C51 C72 C76 Rb2 -70.21(19) . . . . ? C51 C72 C76 C59 1.2(2) . . . . ? C51 C72 C76 C90 -176.9(3) . . . . ? C51 C72 C109 C83 179.3(3) . . . . ? C51 C72 C109 C127 -4.5(3) . . . . ? C51 C72 C109 C161 167.5(6) . . . . ? C51 C74 C106 C1 114.5(11) . . . . ? C51 C74 C106 C12 -77.3(9) . . . . ? C51 C74 C128 C127 -4.8(4) . . . . ? C51 C74 C128 C158 178.5(3) . . . . ? C51 C74 C128 C136 156.0(5) . . . . ? C51 C74 C58 C143 -98.3(14) . . . . ? C51 C74 C58 C146 90.0(14) . . . . ? C53 C5 C123 C119 0.5(3) . . . . ? C53 C41 C57 C16 -1.9(3) . . . . ? C53 C41 C57 C38 176.04(18) . . . . ? C53 C63 C14 C119 -2.5(3) . . . . ? C53 C63 C78 C11 174.0(2) . . . . ? C53 C63 C78 C16 -4.4(3) . . . . ? C57 C16 C2 C70 8.6(3) . . . . ? C57 C16 C2 C117 -176.4(2) . . . . ? C57 C16 C78 C11 178.4(2) . . . . ? C57 C16 C78 C63 -3.0(3) . . . . ? C57 C38 C45 C47 -156.14(19) . . . . ? C57 C38 C45 C70 16.4(3) . . . . ? C57 C41 C53 C5 178.12(19) . . . . ? C57 C41 C53 C63 -5.5(3) . . . . ? C59 C24 C51 C72 -2.9(2) . . . . ? C59 C24 C51 C74 171.9(2) . . . . ? C59 C76 C90 Rb1 67.86(17) . . . . ? C59 C76 C90 Rb2 -60.08(16) . . . . ? C59 C76 C90 C111 0.3(3) . . . . ? C59 C86 C26 Rb1 -70.78(18) . . . . ? C59 C86 C26 Rb2 72.82(18) . . . . ? C59 C86 C26 C49 172.27(18) . . . . ? C59 C86 C26 C111 -0.4(3) . . . . ? C59 C86 C26 Rb2X 84.0(4) . . . . ? C61 C125 C18 C67 -1.6(4) . . . . ? C61 C125 C154 C23 61(2) . . . . ? C61 C125 C154 C29 179(2) . . . . ? C61 C125 C154 C110 -58(3) . . . . ? C61 C125 C108 C48 125.6(4) . . . . ? C61 C125 C108 C182 7.0(5) . . . . ? C61 C125 C108 C183 -113.6(4) . . . . ? C63 C14 C119 C15 179.0(2) . . . . ? C63 C14 C119 C123 -1.4(4) . . . . ? C63 C53 C5 C67 172.9(2) . . . . ? C63 C53 C5 C123 -4.5(3) . . . . ? C63 C78 C11 C10 179.7(2) . . . . ? C65 C98 C113 C6 -176.9(2) . . . . ? C65 C98 C113 C140 -56.9(3) . . . . ? C65 C98 C113 C147 63.8(3) . . . . ? C67 C5 C123 C119 -176.7(2) . . . . ? C67 C30 C19 C61 -3.5(3) . . . . ? C67 C30 C32 C41 -16.8(3) . . . . ? C67 C30 C32 C49 163.0(2) . . . . ? C69 C158 C27 C71 2.0(8) . . . . ? C70 C2 C117 C10 172.3(2) . . . . ? C70 C45 C47 C65 3.2(3) . . . . ? C70 C88 C98 C65 1.5(3) . . . . ? C70 C88 C98 C113 179.3(2) . . . . ? C71 C50 C79 C42 174.9(7) . . . . ? C71 C50 C79 C54 37.0(10) . . . . ? C71 C50 C79 C80 -64.9(8) . . . . ? C71 C50 C122 C69 2.5(8) . . . . ? C72 C51 C74 C106 -175.0(4) . . . . ? C72 C51 C74 C128 3.1(3) . . . . ? C72 C51 C74 C58 173.5(5) . . . . ? C72 C76 C90 Rb1 -114.1(3) . . . . ? C72 C76 C90 Rb2 118.0(3) . . . . ? C72 C76 C90 C111 178.3(3) . . . . ? C72 C109 C127 C128 2.9(4) . . . . ? C72 C109 C127 C152 -175.5(3) . . . . ? C72 C109 C161 C33 -113(2) . . . . ? C72 C109 C161 C62 82(2) . . . . ? C73 C3 C167 C52 119.9(11) . . . . ? C73 C3 C167 C124 -125.8(11) . . . . ? C73 C3 C167 C130 4.0(17) . . . . ? C74 C51 C72 C76 -174.5(2) . . . . ? C74 C51 C72 C109 1.5(3) . . . . ? C74 C106 C1 C94 163.4(8) . . . . ? C74 C106 C12 C73 -165.2(6) . . . . ? C74 C128 C158 C27 -65.3(6) . . . . ? C74 C128 C158 C69 122.9(5) . . . . ? C74 C128 C136 C82 -111.6(10) . . . . ? C74 C128 C136 C84 67.6(12) . . . . ? C75 C118 C77 C116 3.0(12) . . . . ? C75 C118 C132 C55 -110.5(10) . . . . ? C75 C118 C132 C81 128.2(9) . . . . ? C75 C118 C132 C135 10.8(13) . . . . ? C75 C126 C152 C116 7.5(7) . . . . ? C75 C126 C152 C127 -177.3(4) . . . . ? C76 C59 C86 Rb1 -62.29(19) . . . . ? C76 C59 C86 Rb2 78.30(18) . . . . ? C76 C59 C86 C4 175.96(19) . . . . ? C76 C59 C86 C26 3.5(3) . . . . ? C76 C59 C86 Rb2X 82.1(3) . . . . ? C76 C72 C109 C83 -5.7(5) . . . . ? C76 C72 C109 C127 170.5(2) . . . . ? C76 C72 C109 C161 -17.6(7) . . . . ? C76 C90 C111 Rb1 72.45(19) . . . . ? C76 C90 C111 Rb2 -60.64(19) . . . . ? C76 C90 C111 C26 2.7(3) . . . . ? C76 C90 C111 Rb2X -59.6(2) . . . . ? C77 C116 C152 C126 -8.7(7) . . . . ? C77 C116 C152 C127 175.9(4) . . . . ? C77 C118 C75 C126 -3.9(11) . . . . ? C77 C118 C132 C55 67.2(11) . . . . ? C77 C118 C132 C81 -54.1(11) . . . . ? C77 C118 C132 C135 -171.6(9) . . . . ? C78 C16 C2 C70 -173.37(19) . . . . ? C78 C16 C2 C117 1.7(3) . . . . ? C78 C16 C57 C38 -171.78(19) . . . . ? C78 C16 C57 C41 6.2(3) . . . . ? C78 C63 C14 C119 177.8(2) . . . . ? C79 C50 C122 C69 -177.8(5) . . . . ? C83 C109 C127 C128 179.0(3) . . . . ? C83 C109 C127 C152 0.6(5) . . . . ? C83 C151 C165 C22 -3.2(10) . . . . ? C83 C175 C185 C22 3.1(11) . . . . ? C86 C26 C111 Rb1 -73.79(15) . . . . ? C86 C26 C111 Rb2 66.15(15) . . . . ? C86 C26 C111 C90 -2.6(3) . . . . ? C86 C26 C111 Rb2X 74.0(3) . . . . ? C86 C59 C76 Rb1 60.30(18) . . . . ? C86 C59 C76 Rb2 -71.45(18) . . . . ? C86 C59 C76 C72 177.95(19) . . . . ? C86 C59 C76 C90 -3.3(3) . . . . ? C88 C70 C2 C16 164.5(2) . . . . ? C88 C70 C2 C117 -10.3(3) . . . . ? C88 C98 C113 C6 5.4(3) . . . . ? C88 C98 C113 C140 125.4(3) . . . . ? C88 C98 C113 C147 -113.9(3) . . . . ? C92 O6 C142 C13 178.4(2) . . . . ? C94 C3 C73 C12 -4.0(14) . . . . ? C94 C3 C167 C52 -79.7(14) . . . . ? C94 C3 C167 C124 34.6(16) . . . . ? C94 C3 C167 C130 164.4(9) . . . . ? C96 O8 C8 Rb1 -117.79(19) . . . . ? C96 O8 C8 C121 177.32(19) . . . . ? C100 O10 C13 C142 -177.9(2) . . . . ? C102 O14 C104 C100 179.9(2) . . . . ? C104 O14 C102 Rb1 -154.3(2) . . . . ? C104 O14 C102 C7 175.8(2) . . . . ? C106 C12 C73 C3 0.8(10) . . . . ? C106 C74 C128 C127 173.3(4) . . . . ? C106 C74 C128 C158 -3.4(6) . . . . ? C109 C72 C76 Rb1 -88.9(3) . . . . ? C109 C72 C76 Rb2 114.4(2) . . . . ? C109 C72 C76 C59 -174.2(2) . . . . ? C109 C72 C76 C90 7.7(5) . . . . ? C109 C83 C151 C165 -177.0(6) . . . . ? C109 C83 C175 C185 177.2(7) . . . . ? C109 C127 C128 C74 1.8(4) . . . . ? C109 C127 C128 C158 178.5(3) . . . . ? C109 C127 C128 C136 -160.3(5) . . . . ? C109 C127 C152 C116 115.3(4) . . . . ? C109 C127 C152 C126 -60.1(5) . . . . ? C109 C127 C152 C91 -131.0(6) . . . . ? C109 C127 C152 C93 55.6(10) . . . . ? C109 C161 C33 C164 -178.6(17) . . . . ? C109 C161 C62 C162 179.4(15) . . . . ? C112 O13 C160 Rb2 -113.5(4) . . . . ? C112 O13 C160 C25 176.5(4) . . . . ? C115 O12 C7 Rb1 -108.43(17) . . . . ? C115 O12 C7 C102 -175.7(2) . . . . ? C117 C10 C11 C78 1.1(4) . . . . ? C117 C10 C156 C114 -56.6(15) . . . . ? C117 C10 C156 C120 -179.8(10) . . . . ? C117 C10 C156 C131 57.1(15) . . . . ? C117 C10 C170 C46 108.7(7) . . . . ? C117 C10 C170 C101 -135.4(5) . . . . ? C117 C10 C170 C171 -15.7(7) . . . . ? C118 C75 C126 C152 -1.4(9) . . . . ? C121 O4 C28 C115 177.5(2) . . . . ? C122 C50 C79 C42 -4.8(9) . . . . ? C122 C50 C79 C54 -142.7(8) . . . . ? C122 C50 C79 C80 115.4(7) . . . . ? C123 C119 C15 C145 54.6(3) . . . . ? C123 C119 C15 C149 174.3(2) . . . . ? C123 C119 C15 C169 -64.8(3) . . . . ? C127 C109 C161 C33 59(2) . . . . ? C127 C109 C161 C62 -106(2) . . . . ? C127 C128 C158 C27 117.9(5) . . . . ? C127 C128 C158 C69 -53.8(6) . . . . ? C127 C128 C136 C82 50.3(12) . . . . ? C127 C128 C136 C84 -130.5(9) . . . . ? C127 C152 C91 C153 -174.4(11) . . . . ? C127 C152 C93 C155 179.1(11) . . . . ? C128 C74 C106 C1 -63.6(11) . . . . ? C128 C74 C106 C12 104.7(9) . . . . ? C128 C74 C58 C143 72.5(15) . . . . ? C128 C74 C58 C146 -99.1(13) . . . . ? C128 C127 C152 C116 -63.2(4) . . . . ? C128 C127 C152 C126 121.5(4) . . . . ? C128 C127 C152 C91 50.6(7) . . . . ? C128 C127 C152 C93 -122.9(9) . . . . ? C128 C158 C27 C71 -170.3(5) . . . . ? C128 C158 C69 C122 169.2(4) . . . . ? C128 C136 C82 C137 -176.7(8) . . . . ? C128 C136 C84 C138 175.4(9) . . . . ? C129 C22 C185 C175 176.8(7) . . . . ? C132 C118 C75 C126 173.8(7) . . . . ? C132 C118 C77 C116 -174.9(6) . . . . ? C142 O6 C92 C96 -179.9(2) . . . . ? C151 C83 C109 C72 -61.9(9) . . . . ? C151 C83 C109 C127 122.0(9) . . . . ? C151 C83 C175 C185 -4.1(14) . . . . ? C151 C165 C22 C129 -176.9(6) . . . . ? C151 C165 C22 C185 2.0(10) . . . . ? C152 C116 C77 C118 3.1(10) . . . . ? C152 C127 C128 C74 -179.7(3) . . . . ? C152 C127 C128 C158 -3.0(5) . . . . ? C152 C127 C128 C136 18.2(6) . . . . ? C152 C91 C153 C60 -22(2) . . . . ? C154 C125 C18 C67 -176.1(15) . . . . ? C156 C10 C11 C78 171.6(8) . . . . ? C158 C27 C71 C50 0.8(9) . . . . ? C158 C69 C122 C50 0.3(7) . . . . ? C160 O13 C112 Rb2 114.0(4) . . . . ? C160 O13 C112 C40 177.5(4) . . . . ? C163 O11 C25 C160 -175.2(4) . . . . ? C165 C22 C129 C35 177.1(8) . . . . ? C165 C22 C129 C133 -50.7(10) . . . . ? C165 C22 C129 C134 62.5(9) . . . . ? C165 C22 C185 C175 -1.9(11) . . . . ? C167 C3 C73 C12 157.1(9) . . . . ? C172 O3 C177 Rb2 111.6(5) . . . . ? C172 O3 C177 C9 -177.5(6) . . . . ? C175 C83 C109 C72 116.8(11) . . . . ? C175 C83 C109 C127 -59.3(11) . . . . ? C175 C83 C151 C165 4.2(13) . . . . ? C177 O3 C172 Rb2 -111.8(6) . . . . ? C177 O3 C172 C184 -179.7(6) . . . . ? C179 O17 C21 C20 -175.4(6) . . . . ? C184 O7 C40 C112 -173.3(5) . . . . ? C185 C22 C129 C35 -1.6(12) . . . . ? C185 C22 C129 C133 130.5(9) . . . . ? C185 C22 C129 C134 -116.2(10) . . . . ? Rb2X C4 C86 Rb1 165.5(3) . . . . ? Rb2X C4 C86 C26 80.8(3) . . . . ? Rb2X C4 C86 C59 -92.2(3) . . . . ? Rb2X C26 C111 Rb1 -147.8(3) . . . . ? Rb2X C26 C111 C90 -76.6(3) . . . . ? Rb2X C49 C26 Rb1 -163.2(2) . . . . ? Rb2X C49 C26 C86 -75.0(2) . . . . ? Rb2X C49 C26 C111 94.7(3) . . . . ? Rb2X C59 C76 Rb1 126.7(2) . . . . ? Rb2X C59 C76 C72 -115.6(3) . . . . ? Rb2X C59 C76 C90 63.1(3) . . . . ? Rb2X C59 C86 Rb1 -144.44(19) . . . . ? Rb2X C59 C86 C4 93.8(3) . . . . ? Rb2X C59 C86 C26 -78.7(3) . . . . ? Rb2X C86 C26 Rb1 -154.7(4) . . . . ? Rb2X C86 C26 C49 88.3(4) . . . . ? Rb2X C86 C26 C111 -84.4(4) . . . . ? Rb2X O2 C103 C66 -31.4(17) . . . . ? Rb2X O2 C173 C178 43(3) . . . . ? Rb2X O5 C68 C181 46.7(14) . . . . ? Rb2X O5 C107 C105 -31.4(15) . . . . ? Rb2X O9 C105 C107 -69.0(15) . . . . ? Rb2X O9 C178 C173 58.2(16) . . . . ? Rb2X O15 C39 C176 78.1(13) . . . . ? Rb2X O15 C66 C103 -72.2(14) . . . . ? Rb2X O16 C176 C39 14.4(14) . . . . ? Rb2X O16 C180 C174 -15(2) . . . . ? Rb2X O18 C174 C180 -54.8(10) . . . . ? Rb2X O18 C181 C68 58.7(15) . . . . ? O2 C103 C66 O15 72(2) . . . . ? O2 C173 C178 O9 -71(2) . . . . ? O9 C105 C107 O5 65.6(17) . . . . ? O16 C176 C39 O15 -69.3(17) . . . . ? O18 C174 C180 O16 55.3(15) . . . . ? O18 C181 C68 O5 -66.3(16) . . . . ? C31 C138 C84 C136 2.9(18) . . . . ? C33 C161 C62 C162 14(4) . . . . ? C39 O15 C66 C103 -167.4(14) . . . . ? C43 C143 C58 C74 -171.7(10) . . . . ? C43 C143 C58 C146 0.2(19) . . . . ? C43 C144 C87 C146 2(2) . . . . ? C43 C144 C148 C37 -44.0(14) . . . . ? C43 C144 C148 C89 -153.3(10) . . . . ? C43 C144 C148 C150 77.4(15) . . . . ? C58 C74 C128 C127 -176.2(5) . . . . ? C58 C74 C128 C136 -15.4(7) . . . . ? C58 C143 C43 C144 -0.3(16) . . . . ? C60 C155 C93 C152 9(3) . . . . ? C62 C161 C33 C164 -14(3) . . . . ? C62 C162 C97 C164 -3(2) . . . . ? C62 C162 C97 C166 -167.0(12) . . . . ? C66 O15 C39 C176 -175.8(14) . . . . ? C68 O5 C107 C105 -173.5(13) . . . . ? C82 C136 C84 C138 -5.3(16) . . . . ? C82 C137 C31 C138 -2.5(15) . . . . ? C82 C137 C31 C141 179.3(10) . . . . ? C84 C136 C82 C137 4.0(15) . . . . ? C87 C144 C148 C37 145.1(14) . . . . ? C87 C144 C148 C89 35.7(18) . . . . ? C87 C144 C148 C150 -93.5(15) . . . . ? C87 C146 C58 C74 173.8(9) . . . . ? C87 C146 C58 C143 1(2) . . . . ? C91 C152 C93 C155 5.3(17) . . . . ? C91 C153 C60 C155 34(3) . . . . ? C91 C153 C60 C157 -172.0(15) . . . . ? C93 C152 C91 C153 0.5(16) . . . . ? C97 C164 C33 C161 6(2) . . . . ? C103 O2 C173 C178 176.0(18) . . . . ? C105 O9 C178 C173 -176.8(15) . . . . ? C107 O5 C68 C181 -170.9(12) . . . . ? C108 C125 C18 C67 -179.4(3) . . . . ? C136 C82 C137 C31 -0.3(15) . . . . ? C137 C31 C138 C84 1.2(17) . . . . ? C137 C31 C141 C56 23.3(18) . . . . ? C137 C31 C141 C85 -95.2(13) . . . . ? C137 C31 C141 C139 171.1(12) . . . . ? C138 C31 C141 C56 -154.9(14) . . . . ? C138 C31 C141 C85 86.6(13) . . . . ? C138 C31 C141 C139 -7.1(15) . . . . ? C141 C31 C138 C84 179.6(10) . . . . ? C143 C43 C144 C87 -1.1(19) . . . . ? C143 C43 C144 C148 -171.9(10) . . . . ? C144 C87 C146 C58 -2.5(18) . . . . ? C148 C144 C87 C146 173.1(10) . . . . ? C153 C60 C155 C93 -30(3) . . . . ? C153 C60 C157 C44 134.2(19) . . . . ? C153 C60 C157 C95 -108(2) . . . . ? C153 C60 C157 C159 5(3) . . . . ? C155 C60 C157 C44 -73(2) . . . . ? C155 C60 C157 C95 44(2) . . . . ? C155 C60 C157 C159 157.3(18) . . . . ? C157 C60 C155 C93 175.6(15) . . . . ? C161 C109 C127 C128 -169.0(7) . . . . ? C161 C109 C127 C152 12.6(7) . . . . ? C161 C62 C162 C97 -5(3) . . . . ? C162 C97 C164 C33 3(2) . . . . ? C162 C97 C166 C64 116.7(15) . . . . ? C162 C97 C166 C99 -120.6(17) . . . . ? C162 C97 C166 C168 -17(2) . . . . ? C164 C97 C166 C64 -44(2) . . . . ? C164 C97 C166 C99 79(2) . . . . ? C164 C97 C166 C168 -177.3(19) . . . . ? C166 C97 C164 C33 163.2(14) . . . . ? C170 C10 C11 C78 179.9(4) . . . . ? C173 O2 C103 C66 -177.6(17) . . . . ? C174 O18 C181 C68 175.8(11) . . . . ? C176 O16 C180 C174 179.4(13) . . . . ? C178 O9 C105 C107 174.5(15) . . . . ? C180 O16 C176 C39 -175.6(12) . . . . ? C181 O18 C174 C180 173.8(11) . . . . ? 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 -0.271 -0.334 -0.666 10652.6 1275.6 '32 C4H8O' 2 0.000 0.250 0.517 125.5 41.9 '1 C4H8O' 3 0.000 0.250 0.733 125.5 41.8 '1 C4H8O' 4 0.000 0.250 0.338 15.9 0.6 ? 5 0.000 0.250 0.413 18.2 0.0 ? 6 0.000 0.250 0.837 18.2 0.0 ? 7 0.000 0.250 0.912 15.9 0.6 ? 8 0.000 0.750 0.483 125.5 41.7 '1 C4H8O' 9 0.000 0.750 0.267 125.5 41.8 '1 C4H8O' 10 0.000 0.750 0.662 15.9 0.6 ? 11 0.000 0.750 0.587 18.2 0.0 ? 12 0.000 0.750 0.163 18.2 0.0 ? 13 0.000 0.750 0.088 15.9 0.6 ? 14 0.056 0.139 0.333 7.1 0.2 ? 15 0.056 0.639 0.667 7.1 0.2 ? 16 0.111 0.306 0.917 7.1 0.2 ? 17 0.111 0.806 0.083 7.1 0.2 ? 18 0.389 0.194 0.583 7.1 0.2 ? 19 0.389 0.694 0.417 7.1 0.2 ? 20 0.500 0.250 0.767 125.5 41.8 '1 C4H8O' 21 0.500 0.750 0.233 125.5 41.6 '1 C4H8O' 22 0.500 0.250 0.983 125.5 41.6 '1 C4H8O' 23 0.500 0.750 0.017 125.5 41.8 '1 C4H8O' 24 0.444 0.361 0.167 7.1 0.2 ? 25 0.444 0.861 0.833 7.1 0.2 ? 26 0.500 0.250 0.588 15.9 0.6 ? 27 0.500 0.750 0.412 15.9 0.6 ? 28 0.500 0.250 0.663 18.2 0.0 ? 29 0.500 0.750 0.337 18.2 0.0 ? 30 0.500 0.250 0.087 18.2 0.0 ? 31 0.500 0.750 0.913 18.2 0.0 ? 32 0.500 0.250 0.162 15.9 0.6 ? 33 0.500 0.750 0.838 15.9 0.6 ? 34 0.556 0.139 0.167 7.1 0.2 ? 35 0.556 0.639 0.833 7.1 0.2 ? 36 0.611 0.306 0.583 7.1 0.2 ? 37 0.611 0.806 0.417 7.1 0.2 ? 38 0.889 0.194 0.917 7.1 0.2 ? 39 0.889 0.694 0.083 7.1 0.2 ? 40 0.944 0.361 0.333 7.1 0.2 ? 41 0.944 0.861 0.667 7.1 0.2 ?