#------------------------------------------------------------------------------ #$Date: 2024-07-09 01:18:42 +0300 (Tue, 09 Jul 2024) $ #$Revision: 293306 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/21/1572100.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_1572100 loop_ _publ_author_name 'Chen, Zhao-Nian' 'Zhang, Le-Ping' 'Wu, Huai-Li' 'Qi, Qiao-Yan' 'Yan, Meng' 'Tian, Jia' 'Yang, Guanyu' 'Li, Zhan-Ting' 'Yang, Bo' _publ_section_title ; Accurate Construction of Monolayer, Bilayer, Sandwich Bilayer, Four-layer, Multi-layer and Chiral Bilayer 2D Pillararene-Type Supramolecular Networks ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC03022B _journal_year 2024 _chemical_formula_moiety 'C110 H108 Cu2 N4 O16, C3 H7 N O, 3[H2O], 3[C3H7NO], 3[H2O]' _chemical_formula_sum 'C122 H148 Cu2 N8 O26' _chemical_formula_weight 2269.56 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary dual _audit_creation_date 2024-06-18 _audit_creation_method ; Olex2 1.5 (compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928) ; _audit_update_record ; 2024-06-25 deposited with the CCDC. 2024-07-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 91.860(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 13.7491(7) _cell_length_b 41.664(2) _cell_length_c 22.7927(13) _cell_measurement_reflns_used 9901 _cell_measurement_temperature 193.00 _cell_measurement_theta_max 52.53 _cell_measurement_theta_min 3.24 _cell_volume 13049.7(12) _computing_cell_refinement 'SAINT V8.40B (Bruker, 2019)' _computing_data_collection 'APEX5 V2023.9-2 (Bruker, 2023)' _computing_data_reduction 'SAINT V8.40B (Bruker, 2019)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2019/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 193.00 _diffrn_detector CPAD _diffrn_detector_area_resol_mean 7.41 _diffrn_detector_type 'Bruker PHOTON II' _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'Bruker D8 VENTURE PHOTON II' _diffrn_measurement_method '\w and \f shutterless scans' _diffrn_measurement_specimen_support 'nylon loop' _diffrn_radiation_monochromator 'Helios Multi-layer Optic' _diffrn_radiation_probe x-ray _diffrn_radiation_type GaK\a _diffrn_radiation_wavelength 1.34139 _diffrn_reflns_av_R_equivalents 0.0899 _diffrn_reflns_av_unetI/netI 0.1157 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_k_max 50 _diffrn_reflns_limit_k_min -50 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_number 87570 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 53.594 _diffrn_reflns_theta_max 53.907 _diffrn_reflns_theta_min 1.923 _diffrn_source MetalJet _diffrn_source_current 2.86 _diffrn_source_power 0.19937059999999998 _diffrn_source_type 'Liquid Metal source' _diffrn_source_voltage 69.71 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.117 _exptl_absorpt_correction_T_max 0.7518 _exptl_absorpt_correction_T_min 0.5953 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1414 before and 0.0919 after correction. The Ratio of minimum to maximum transmission is 0.7918. The \l/2 correction factor is Not present. ; _exptl_crystal_colour blue _exptl_crystal_colour_primary blue _exptl_crystal_density_diffrn 1.155 _exptl_crystal_description block _exptl_crystal_F_000 4808 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.11 _exptl_crystal_size_min 0.09 _refine_diff_density_max 0.773 _refine_diff_density_min -0.568 _refine_diff_density_rms 0.079 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1530 _refine_ls_number_reflns 23828 _refine_ls_number_restraints 1597 _refine_ls_restrained_S_all 1.113 _refine_ls_R_factor_all 0.1896 _refine_ls_R_factor_gt 0.1124 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2949 _refine_ls_wR_factor_ref 0.3365 _reflns_Friedel_coverage 0.000 _reflns_number_gt 10929 _reflns_number_total 23828 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc03022b2.cif _cod_data_source_block 230717lu_lgpz149553_4_0m _cod_depositor_comments ; The following automatic conversions were performed: data item '_diffrn_radiation_probe' value 'X-ray' was changed to 'x-ray' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_original_cell_volume 13049.9(12) _cod_database_code 1572100 _shelx_shelxl_version_number 2019/3 _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 0.832 _shelx_estimated_absorpt_t_min 0.756 _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 C1F-C1B 1.5 with sigma of 0.02 C111-C112 1.5 with sigma of 0.02 O15-C113 = O16-C113 1.3 with sigma of 0.01 C114-C113 1.5 with sigma of 0.02 C109-O13 1.25 with sigma of 0.02 C1H-O24A 1.25 with sigma of 0.02 C115-O18 = C115-O17 1.25 with sigma of 0.02 C1H-C1D 1.5 with sigma of 0.02 C109-C110 1.5 with sigma of 0.02 C1G-O23A 1.25 with sigma of 0.02 C1G-C1C 1.5 with sigma of 0.02 N5-C106 = N5-C107 = N6-C104 = N6-C105 1.5 with sigma of 0.01 O1-C33 = N6-C103 = N5-C108 1.45 with sigma of 0.01 O9-C108 = O10-C103 1.2 with sigma of 0.01 C109-O14 1.24 with sigma of 0.02 C1G-O21A 1.24 with sigma of 0.02 C111-O11 = C111-O12 1.25 with sigma of 0.02 C1H-O25A 1.24 with sigma of 0.02 C1F-O19A = C1F-O18A 1.25 with sigma of 0.02 O17-C116 2.5 with sigma of 0.02 O21A-C1G = O23A-C1G = O12-C111 = O11-C111 = O24A-C1H = O25A-C1H = O17-C115 = O18-C115 = O18A-C1F = O19A-C1F 1.25 with sigma of 0.01 C106-C107 2.5 with sigma of 0.01 O23A-O21A = O11-O12 = O24A-O25A = O17-O18 = O18A-O19A 2.2 with sigma of 0.01 O19A-C1B \\sim C1B-O18A with sigma of 0.04 O11-C112 \\sim C112-O12 with sigma of 0.04 C115-O18 \\sim C115-O17 with sigma of 0.02 Cu2-O16 \\sim Cu2-O15A with sigma of 0.02 C113-O16 \\sim C1E-O15A with sigma of 0.02 O15-O16 \\sim O11A-O15A with sigma of 0.04 C1F-O19A \\sim C1F-O18A with sigma of 0.02 O15-C114 \\sim O11A-C1A with sigma of 0.04 O18-C116 \\sim C116-O17 with sigma of 0.04 C1H-O24A \\sim C1H-O25A with sigma of 0.02 Cu2-O18 \\sim Cu2A-O18 with sigma of 0.02 O25A-C1D \\sim C1D-O24A with sigma of 0.04 C111-O11 \\sim C111-O12 with sigma of 0.02 C109-O14 \\sim C109-O13 with sigma of 0.02 C110-O14 \\sim O13-C110 with sigma of 0.04 O21A-C1C \\sim C1C-O23A with sigma of 0.04 C1G-O23A \\sim C1G-O21A with sigma of 0.02 Cu1-O23A \\sim Cu1A-O23A with sigma of 0.02 Cu2-N3 \\sim Cu2A-N3 with sigma of 0.02 Cu2-O15 \\sim Cu2A-O15 with sigma of 0.02 Cu2-C1F \\sim Cu2A-C1F with sigma of 0.02 Cu2-O19A \\sim Cu2A-O19A with sigma of 0.02 Cu2-O18A \\sim Cu2A-O18A with sigma of 0.02 Cu2-O15 \\sim Cu2-O11A with sigma of 0.02 O15-C113 \\sim O11A-C1E with sigma of 0.02 O15-Cu2A \\sim O11A-Cu2A with sigma of 0.02 Cu2-C113 \\sim Cu2-C1E with sigma of 0.04 C113-Cu2A \\sim C1E-Cu2A with sigma of 0.04 Cu1-N2 \\sim Cu1A-N2 with sigma of 0.02 Cu1-O14 \\sim Cu1A-O14 with sigma of 0.02 Cu1-O12 \\sim Cu1A-O12 with sigma of 0.02 Cu1-C111 \\sim Cu1A-C111 with sigma of 0.02 Cu1-O21A \\sim Cu1A-O21A with sigma of 0.02 Cu1-O24A \\sim Cu1A-O24A with sigma of 0.02 Cu1-C1G \\sim Cu1A-C1G with sigma of 0.02 N2-C96 \\sim N2-C96A with sigma of 0.02 N2-C101 \\sim N2-C117 with sigma of 0.02 C82-C95 \\sim C82-C95A with sigma of 0.02 C82-C102 \\sim C82-C1I with sigma of 0.02 C95-C96 \\sim C95A-C96A with sigma of 0.02 C101-C102 \\sim C117-C1I with sigma of 0.02 N2-C95 \\sim N2-C95A with sigma of 0.04 N2-C102 \\sim N2-C1I with sigma of 0.04 C82-C96 \\sim C82-C96A with sigma of 0.04 C82-C101 \\sim C82-C117 with sigma of 0.04 N4-C99 \\sim N4-C99A with sigma of 0.02 N4-C100 \\sim N4-C118 with sigma of 0.02 C76-C97 \\sim C76-C97A with sigma of 0.02 C76-C98 \\sim C76-C98A with sigma of 0.02 C97-C100 \\sim C97A-C118 with sigma of 0.02 C98-C99 \\sim C98A-C99A with sigma of 0.02 N4-C97 \\sim N4-C97A with sigma of 0.04 N4-C98 \\sim N4-C98A with sigma of 0.04 C76-C99 \\sim C76-C99A with sigma of 0.04 C76-C100 \\sim C76-C118 with sigma of 0.04 3. Restrained planarity O18A, O19A, C1B, C1F with sigma of 0.1 O11, O12, C111, C112 with sigma of 0.1 O15, O16, C113, C114 with sigma of 0.1 O17, O18, C115, C116 with sigma of 0.1 O24A, O25A, C1D, C1H with sigma of 0.1 O13, O14, C109, C110 with sigma of 0.1 O21A, O23A, C1C, C1G with sigma of 0.1 4. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A O18A \\sim O19A \\sim C1B \\sim C1F: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O11 \\sim O12 \\sim C111 \\sim C112: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O17 \\sim O18 \\sim C115 \\sim C116: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O24A \\sim O25A \\sim C1D \\sim C1H: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O13 \\sim O14 \\sim C109 \\sim C110: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O21A \\sim O23A \\sim C1C \\sim C1G: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A 5. Rigid body (RIGU) restrains O18A, O19A, C1B, C1F with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O11, O12, C111, C112 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O17, O18, C115, C116 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O24A, O25A, C1D, C1H with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O13, O14, C109, C110 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 O21A, O23A, C1C, C1G with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 6. Others Sof(Cu1A)=Sof(Cu2A)=Sof(O11A)=Sof(O15A)=Sof(O18A)=Sof(O19A)=Sof(O21A)= Sof(O23A)=Sof(O24A)=Sof(O25A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C1B)= Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=Sof(C1D)= Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(C1F)=Sof(C1G)=Sof(C1H)=Sof(C1I)= Sof(H1I)=Sof(C95A)=Sof(H95A)=Sof(C96A)=Sof(H96A)=Sof(C97A)=Sof(H97A)=Sof(C98A)= Sof(H98A)=Sof(C99A)=Sof(H99A)=Sof(C117)=Sof(H117)=Sof(C118)=Sof(H118)=1-FVAR(1) Sof(Cu1)=Sof(Cu2)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)= Sof(O17)=Sof(O18)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)= Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)= Sof(C102)=Sof(H102)=Sof(C109)=Sof(C110)=Sof(H11A)=Sof(H11B)=Sof(H11C)= Sof(C111)=Sof(C112)=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C113)=Sof(C114)= Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C115)=Sof(C116)=Sof(H11J)=Sof(H11K)= Sof(H11L)=FVAR(1) Fixed Sof: O9(0.5) N5(0.5) C106(0.5) H10C(0.5) H10D(0.5) H10E(0.5) C107(0.5) H10F(0.5) H10G(0.5) H10H(0.5) C108(0.5) H108(0.5) O10(0.5) N6(0.5) C103(0.5) H103(0.5) C104(0.5) H10I(0.5) H10J(0.5) H10K(0.5) C105(0.5) H10L(0.5) H10M(0.5) H10N(0.5) 7.a Everything fixed: H11D, H11E, H11F 7.b Riding coordinates: C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1D(H1DA,H1DB,H1DC) 7.c Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C10(H10A,H10B), C12(H12A,H12B), C25(H25A,H25B), C36(H36A,H36B), C48(H48A,H48B), C59(H59A,H59B), C67(H67A,H67B), C69(H69A,H69B), C71(H71A,H71B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B), C77(H77A,H77B) 7.d Aromatic/amide H refined with riding coordinates: C1I(H1I), C5(H5), C7(H7), C8(H8), C21(H21), C23(H23), C29(H29), C30(H30), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C47(H47), C49(H49), C51(H51), C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C60(H60), C61(H61), C63(H63), C64(H64), C65(H65), C68(H68), C79(H79), C85(H85), C86(H86), C87(H87), C88(H88), C90(H90), C91(H91), C94(H94), C95(H95), C95A(H95A), C96(H96), C96A(H96A), C97(H97), C97A(H97A), C98(H98), C98A(H98A), C99(H99), C99A(H99A), C100(H100), C101(H101), C102(H102), C117(H117), C118(H118), C108(H108), C103(H103) 7.e Idealised Me refined as rotating group: C1A(H1AA,H1AB,H1AC), C78(H78A,H78B,H78C), C80(H80A,H80B,H80C), C81(H81A,H81B, H81C), C83(H83A,H83B,H83C), C84(H84A,H84B,H84C), C89(H89A,H89B,H89C), C92(H92A, H92B,H92C), C93(H93A,H93B,H93C), C110(H11A,H11B,H11C), C114(H11G,H11H,H11I), C116(H11J,H11K,H11L), C106(H10C,H10D,H10E), C107(H10F,H10G,H10H), C104(H10I, H10J,H10K), C105(H10L,H10M,H10N) ; _smtbx_masks_special_details ; A solvent mask was calculated and 724 electrons were found in a volume of 3382\%A^3^ in 2 voids per unit cell. This is consistent with the presence of 3[H2O], 3[C3H7NO], 3[H2O] per formula unit which account for 720 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL 230717lu_lgpz149553_4_0m_a.res in P2(1)/n 230717lu_lgpz149553_4_0m.res created by SHELXL-2019/3 at 22:19:40 on 18-Jun-2024 REM Old TITL 230717LU_LGPZ149553_4_0m in P2(1)/n REM SHELXT solution in P2(1)/n: R1 0.396, Rweak 0.053, Alpha 0.082 REM 0.487 for 352 systematic absences, Orientation as input REM Formula found by SHELXT: C103 C115 O8 F3 P CELL 1.34139 13.7491 41.6644 22.7927 90 91.86 90 ZERR 4 0.0007 0.0022 0.0013 0 0.003 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cu N O DISP C 0.0137 0.0067 57.1 DISP Cu -2.7974 3.6876 28058.5 DISP H 0 0 0.6 DISP N 0.0241 0.0134 109.9 DISP O 0.0389 0.0241 193.4 UNIT 488 592 8 32 104 SIMU 0.01 0.02 2 DFIX 1.5 C1F C1B SADI 0.04 O19A C1B C1B O18A DFIX 1.5 C111 C112 FLAT O18A O19A C1B C1F DFIX 1.3 0.01 O15 C113 O16 C113 SIMU O18A O19A C1B C1F SADI 0.04 O11 C112 C112 O12 RIGU O18A O19A C1B C1F FLAT O11 O12 C111 C112 FLAT O15 O16 C113 C114 SADI C115 O18 C115 O17 SIMU O11 O12 C111 C112 SADI Cu2 O16 Cu2 O15A RIGU O11 O12 C111 C112 DFIX 1.5 C114 C113 SADI C113 O16 C1E O15A SADI 0.04 O15 O16 O11A O15A SADI C1F O19A C1F O18A SADI 0.04 O15 C114 O11A C1A FLAT O17 O18 C115 C116 SIMU O17 O18 C115 C116 DFIX 1.25 C109 O13 RIGU O17 O18 C115 C116 DFIX 1.25 C1H O24A SADI 0.04 O18 C116 C116 O17 DFIX 1.25 C115 O18 C115 O17 DFIX 1.5 C1H C1D DFIX 1.5 C109 C110 SADI C1H O24A C1H O25A SADI Cu2 O18 Cu2A O18 SADI 0.04 O25A C1D C1D O24A SADI C111 O11 C111 O12 FLAT O24A O25A C1D C1H SIMU O24A O25A C1D C1H RIGU O24A O25A C1D C1H SADI C109 O14 C109 O13 DFIX 1.25 C1G O23A SADI 0.04 C110 O14 O13 C110 FLAT O13 O14 C109 C110 SIMU O13 O14 C109 C110 SADI 0.04 O21A C1C C1C O23A RIGU O13 O14 C109 C110 DFIX 1.5 C1G C1C SADI C1G O23A C1G O21A FLAT O21A O23A C1C C1G SIMU O21A O23A C1C C1G RIGU O21A O23A C1C C1G SADI Cu1 O23A Cu1A O23A DANG 2.5 0.01 C106 C107 DFIX 1.5 0.01 N5 C106 N5 C107 N6 C104 N6 C105 DFIX 1.45 0.01 O1 C33 N6 C103 N5 C108 DFIX 1.2 0.01 O9 C108 O10 C103 DFIX 1.24 C109 O14 DFIX 1.24 C1G O21A DFIX 1.25 C111 O11 C111 O12 DFIX 1.24 C1H O25A DFIX 1.25 C1F O19A C1F O18A SADI Cu2 N3 Cu2A N3 SADI Cu2 O15 Cu2A O15 SADI Cu2 C1F Cu2A C1F SADI Cu2 O19A Cu2A O19A SADI Cu2 O18A Cu2A O18A SADI Cu2 O15 Cu2 O11A SADI O15 C113 O11A C1E SADI O15 Cu2A O11A Cu2A SADI 0.04 Cu2 C113 Cu2 C1E SADI 0.04 C113 Cu2A C1E Cu2A SADI Cu1 N2 Cu1A N2 SADI Cu1 O14 Cu1A O14 SADI Cu1 O12 Cu1A O12 SADI Cu1 C111 Cu1A C111 SADI Cu1 O21A Cu1A O21A SADI Cu1 O24A Cu1A O24A SADI Cu1 C1G Cu1A C1G DFIX 2.5 O17 C116 SADI N2 C96 N2 C96A SADI N2 C101 N2 C117 SADI C82 C95 C82 C95A SADI C82 C102 C82 C1I SADI C95 C96 C95A C96A SADI C101 C102 C117 C1I SADI 0.04 N2 C95 N2 C95A SADI 0.04 N2 C102 N2 C1I SADI 0.04 C82 C96 C82 C96A SADI 0.04 C82 C101 C82 C117 SADI N4 C99 N4 C99A SADI N4 C100 N4 C118 SADI C76 C97 C76 C97A SADI C76 C98 C76 C98A SADI C97 C100 C97A C118 SADI C98 C99 C98A C99A SADI 0.04 N4 C97 N4 C97A SADI 0.04 N4 C98 N4 C98A SADI 0.04 C76 C99 C76 C99A SADI 0.04 C76 C100 C76 C118 DFIX 1.25 0.01 O21A C1G O23A C1G O12 C111 O11 C111 O24A C1H O25A C1H O17 = C115 O18 C115 O18A C1F O19A C1F DANG 2.2 0.01 O23A O21A O11 O12 O24A O25A O17 O18 O18A O19A L.S. 10 0 152 PLAN 20 SIZE 0.09 0.11 0.14 TEMP -80.15 CONF BOND list 4 MORE -1 BOND $H ABIN fmap 2 53 acta SHEL 999 0.83 OMIT -4 6 2 OMIT -4 7 1 OMIT -4 10 4 OMIT -4 12 4 OMIT -2 0 2 OMIT -2 2 4 OMIT -2 3 4 OMIT -2 8 1 OMIT -2 9 1 OMIT -1 0 1 OMIT -1 1 1 OMIT -1 3 1 OMIT -1 3 3 OMIT -1 5 1 OMIT -1 10 5 OMIT 0 2 0 OMIT 0 5 7 OMIT 0 9 1 OMIT 1 1 1 OMIT 1 1 3 OMIT 1 2 2 OMIT 1 2 3 OMIT 1 4 0 OMIT 1 8 0 OMIT 1 10 0 OMIT 2 0 4 OMIT 2 0 6 OMIT 2 2 2 OMIT 3 7 0 OMIT 3 12 0 OMIT 4 4 0 OMIT 4 11 1 OMIT 5 2 0 REM REM REM WGHT 0.120000 20.000000 FVAR 0.23907 0.54065 PART 1 CU1 3 0.489862 0.479682 0.280804 21.00000 0.18722 0.05825 = 0.12620 -0.05089 0.02025 -0.00007 PART 2 CU1A 3 0.507103 0.481804 0.277466 -21.00000 0.20825 0.04711 = 0.12932 -0.04605 -0.03217 0.02868 PART 1 CU2 3 0.425105 0.983932 0.761648 21.00000 0.25280 0.06728 = 0.12579 -0.05324 0.06443 -0.03919 PART 2 CU2A 3 0.478439 0.982110 0.769663 -21.00000 0.16973 0.04278 = 0.09266 -0.03688 -0.03494 0.02124 PART 0 O1 5 1.025954 0.784835 0.624261 11.00000 0.06229 0.03954 = 0.05706 0.00326 0.00748 0.00513 O2 5 0.447746 0.783093 0.357722 11.00000 0.06809 0.04228 = 0.05042 -0.00319 0.01603 -0.00166 O3 5 0.482134 0.678692 0.661771 11.00000 0.06123 0.04533 = 0.05743 -0.00250 -0.00400 0.00128 O4 5 0.983797 0.673381 0.325305 11.00000 0.07321 0.03569 = 0.06531 0.00417 -0.00945 0.00373 O5 5 0.775363 0.782506 0.266863 11.00000 0.05083 0.05511 = 0.05963 0.01674 0.00057 0.00902 O6 5 0.596420 0.668901 0.276037 11.00000 0.07599 0.05359 = 0.06380 -0.00615 0.02895 0.01189 O7 5 0.864675 0.672302 0.706076 11.00000 0.06976 0.06211 = 0.06037 0.00205 0.02683 -0.00951 O8 5 0.695262 0.788128 0.714757 11.00000 0.05985 0.05453 = 0.06560 -0.01593 -0.00520 -0.00509 PART 1 O11 5 0.427214 0.505829 0.180195 21.00000 0.25632 0.12928 = 0.20640 -0.02214 -0.00601 0.01474 PART 2 O11A 5 0.391636 0.957081 0.834901 -21.00000 0.23811 0.09126 = 0.17908 -0.02977 -0.01798 0.02767 PART 1 O12 5 0.572346 0.501316 0.224884 21.00000 0.23994 0.09244 = 0.15584 -0.03774 0.00112 0.00805 O13 5 0.282443 0.472464 0.318321 21.00000 0.27811 0.13637 = 0.22809 -0.08198 -0.03105 0.00571 O14 5 0.420938 0.453748 0.363180 21.00000 0.24955 0.07688 = 0.17121 -0.05309 0.02143 0.01122 O15 5 0.447917 0.958757 0.838153 21.00000 0.22818 0.08100 = 0.16103 -0.03406 -0.02365 0.02396 PART 2 O15A 5 0.269136 0.985294 0.814179 -21.00000 0.25724 0.11908 = 0.25063 -0.02805 -0.00731 0.03387 PART 1 O16 5 0.299251 0.969386 0.809402 21.00000 0.24434 0.10853 = 0.20068 -0.03420 -0.01129 0.02345 O17 5 0.638928 1.030460 0.704547 21.00000 0.23103 0.23176 = 0.24575 -0.02349 -0.03823 -0.03471 O18 5 0.493872 1.007330 0.697227 21.00000 0.19069 0.05349 = 0.11554 -0.03131 -0.01055 0.00275 PART 2 O18A 5 0.548473 1.000003 0.724118 -21.00000 0.19608 0.09438 = 0.14067 -0.02558 -0.01836 0.00456 O19A 5 0.617028 0.969578 0.796711 -21.00000 0.15799 0.07040 = 0.12441 -0.05107 -0.02185 0.01964 O21A 5 0.608162 0.466112 0.331648 -21.00000 0.22719 0.05722 = 0.13601 -0.05151 -0.05646 0.03009 O23A 5 0.448061 0.457775 0.341007 -21.00000 0.23964 0.07298 = 0.15165 -0.04161 0.00567 0.01075 O24A 5 0.496934 0.503712 0.206095 -21.00000 0.23069 0.08466 = 0.15718 -0.03601 -0.00563 0.01332 O25A 5 0.519509 0.532085 0.125111 -21.00000 0.30559 0.19310 = 0.20518 0.00290 -0.00671 0.00301 PART 0 N1 4 1.013935 0.940493 0.267803 11.00000 0.13727 0.05125 = 0.10145 0.03110 0.00128 -0.01060 N2 4 0.474817 0.521280 0.323954 11.00000 0.15150 0.05722 = 0.11889 -0.03737 -0.01488 0.01525 N3 4 0.438973 0.943683 0.716508 11.00000 0.21253 0.05520 = 0.10647 -0.02986 0.04240 -0.01994 N4 4 1.048528 0.522791 0.684522 11.00000 0.18807 0.06860 = 0.10423 0.02313 0.00046 -0.01043 C1 1 0.378961 0.736260 0.574032 11.00000 0.04083 0.04238 = 0.03142 -0.00543 0.00651 -0.00272 PART 2 C1A 1 0.254954 0.944301 0.884557 -21.00000 0.23943 0.13121 = 0.21066 -0.01547 -0.01952 0.02989 AFIX 137 H1AA 2 0.248192 0.923686 0.864128 -21.00000 -1.50000 H1AB 2 0.190301 0.953314 0.890894 -21.00000 -1.50000 H1AC 2 0.289063 0.941043 0.922512 -21.00000 -1.50000 AFIX 0 C1B 1 0.713317 1.009735 0.758883 -21.00000 0.21133 0.16743 = 0.22801 0.00336 -0.00968 -0.03091 AFIX 3 H1BA 2 0.698707 1.032755 0.759373 -21.00000 -1.50000 H1BB 2 0.749797 1.004595 0.723873 -21.00000 -1.50000 H1BC 2 0.752367 1.004075 0.794113 -21.00000 -1.50000 AFIX 0 C1C 1 0.530029 0.449758 0.424653 -21.00000 0.32919 0.09908 = 0.16837 -0.04284 -0.01076 0.02576 AFIX 3 H1CA 2 0.553129 0.427668 0.429993 -21.00000 -1.50000 H1CB 2 0.463229 0.451478 0.438073 -21.00000 -1.50000 H1CC 2 0.572259 0.464368 0.447533 -21.00000 -1.50000 AFIX 0 C1D 1 0.651659 0.521935 0.187491 -21.00000 0.25366 0.14611 = 0.20310 -0.02597 -0.00397 -0.01400 AFIX 3 H1DA 2 0.687649 0.527065 0.152291 -21.00000 -1.50000 H1DB 2 0.662689 0.538805 0.216931 -21.00000 -1.50000 H1DC 2 0.674269 0.501325 0.203501 -21.00000 -1.50000 AFIX 0 C1E 1 0.307195 0.965110 0.851142 -21.00000 0.23695 0.10367 = 0.18340 -0.02421 -0.01866 0.02378 C1F 1 0.617311 0.990514 0.757953 -21.00000 0.18970 0.09637 = 0.14171 -0.03556 -0.02280 0.00590 C1G 1 0.534130 0.459237 0.360499 -21.00000 0.24771 0.07208 = 0.15871 -0.04818 -0.01688 0.01948 C1H 1 0.548456 0.519534 0.172320 -21.00000 0.25232 0.12097 = 0.17910 -0.02292 -0.00054 0.00763 C1I 1 0.528089 0.563940 0.386607 -21.00000 0.13705 0.05624 = 0.09730 -0.02849 -0.00915 0.02109 AFIX 43 H1I 2 0.578432 0.573471 0.410229 -21.00000 -1.20000 AFIX 0 PART 0 C2 1 1.089113 0.731665 0.409723 11.00000 0.04289 0.03898 = 0.03450 0.00683 0.00485 0.00295 C3 1 0.358371 0.729988 0.450595 11.00000 0.04155 0.03707 = 0.03364 -0.00415 0.00369 -0.00110 C4 1 1.111684 0.728158 0.533381 11.00000 0.04110 0.04100 = 0.03352 0.00655 0.00776 0.00093 C5 1 1.104882 0.757092 0.503604 11.00000 0.04334 0.03885 = 0.03973 0.00261 0.01101 0.00371 AFIX 43 H5 2 1.107833 0.776340 0.525937 11.00000 -1.20000 AFIX 0 C6 1 1.102536 0.699769 0.499877 11.00000 0.04051 0.03738 = 0.03613 0.00938 0.00696 0.00078 C7 1 1.092784 0.702473 0.439570 11.00000 0.04497 0.03669 = 0.03636 0.00022 0.00102 -0.00210 AFIX 43 H7 2 1.088314 0.683293 0.417103 11.00000 -1.20000 AFIX 0 C8 1 0.384843 0.706850 0.546823 11.00000 0.04208 0.03810 = 0.03689 -0.00470 0.00330 -0.00222 AFIX 43 H8 2 0.396257 0.688336 0.570382 11.00000 -1.20000 AFIX 0 C9 1 1.078721 0.731417 0.343612 11.00000 0.04530 0.04456 = 0.03684 0.00924 0.00349 0.00244 AFIX 23 H9A 2 1.108908 0.751136 0.328200 11.00000 -1.20000 H9B 2 1.115062 0.712830 0.328448 11.00000 -1.20000 AFIX 0 C10 1 1.124455 0.728075 0.599980 11.00000 0.04232 0.04043 = 0.03558 0.00277 0.00483 0.00011 AFIX 23 H10A 2 1.162134 0.708764 0.611875 11.00000 -1.20000 H10B 2 1.163444 0.747089 0.611970 11.00000 -1.20000 AFIX 0 C11 1 0.374654 0.703066 0.485575 11.00000 0.04729 0.03786 = 0.03694 -0.00848 0.00947 -0.00116 C12 1 0.390078 0.737466 0.640787 11.00000 0.04635 0.04517 = 0.03736 -0.00831 0.00722 0.00009 AFIX 23 H12A 2 0.362226 0.757890 0.654759 11.00000 -1.20000 H12B 2 0.351951 0.719710 0.657495 11.00000 -1.20000 AFIX 0 C13 1 0.975325 0.729590 0.320621 11.00000 0.05409 0.04170 = 0.03208 0.00519 0.00218 -0.00364 C14 1 0.492872 0.734930 0.663352 11.00000 0.04683 0.05076 = 0.02982 -0.00833 0.00625 -0.00013 C15 1 0.439253 0.726900 0.351059 11.00000 0.04744 0.04701 = 0.02705 -0.00522 0.00386 0.00179 C16 1 0.786349 0.726348 0.269927 11.00000 0.04212 0.06098 = 0.03138 0.00607 0.00815 0.00044 C17 1 0.367132 0.763875 0.538902 11.00000 0.04557 0.03984 = 0.03462 -0.00639 0.00945 -0.00196 C18 1 0.486314 0.755107 0.336539 11.00000 0.04904 0.04718 = 0.03450 -0.00227 0.00376 0.00120 C19 1 0.537397 0.705300 0.674206 11.00000 0.05457 0.04528 = 0.03957 -0.00563 0.00454 -0.00302 C20 1 0.929797 0.699804 0.309880 11.00000 0.05334 0.05093 = 0.03794 0.00436 0.00344 0.00655 C21 1 0.923702 0.757368 0.307179 11.00000 0.04909 0.04485 = 0.03491 0.00988 0.01038 0.00118 AFIX 43 H21 2 0.952841 0.777665 0.314964 11.00000 -1.20000 AFIX 0 C22 1 0.602165 0.724873 0.280617 11.00000 0.04841 0.05847 = 0.03208 -0.00187 0.00291 -0.00103 C23 1 0.546124 0.762974 0.675639 11.00000 0.04798 0.04583 = 0.03639 -0.00626 0.00389 -0.00027 AFIX 43 H23 2 0.517518 0.783316 0.667528 11.00000 -1.20000 AFIX 0 C24 1 0.908284 0.700178 0.685496 11.00000 0.05246 0.05400 = 0.03837 0.00432 0.00628 -0.00813 C25 1 0.345008 0.728205 0.384418 11.00000 0.05286 0.04219 = 0.03161 -0.00546 0.00070 0.00167 AFIX 23 H25A 2 0.307222 0.747172 0.370811 11.00000 -1.20000 H25B 2 0.305999 0.708890 0.374337 11.00000 -1.20000 AFIX 0 C26 1 0.865320 0.728673 0.701433 11.00000 0.04696 0.05748 = 0.03671 -0.00520 0.00186 0.00198 C27 1 0.830271 0.755998 0.282567 11.00000 0.05011 0.05046 = 0.03601 0.01053 0.00498 0.00598 C28 1 1.094071 0.759575 0.443403 11.00000 0.04688 0.03859 = 0.03957 0.00937 0.00762 0.00747 C29 1 0.902576 0.756948 0.680416 11.00000 0.04476 0.05468 = 0.03750 -0.00413 0.00295 0.00835 AFIX 43 H29 2 0.872151 0.776701 0.689669 11.00000 -1.20000 AFIX 0 C30 1 0.990876 0.699986 0.652586 11.00000 0.05189 0.04451 = 0.03931 -0.00058 0.00851 0.00037 AFIX 43 H30 2 1.020359 0.680075 0.643341 11.00000 -1.20000 AFIX 0 C31 1 0.683620 0.731550 0.712815 11.00000 0.05316 0.05908 = 0.03654 -0.00930 0.00706 0.00198 C32 1 0.556760 0.696858 0.296866 11.00000 0.05768 0.05085 = 0.03856 -0.00554 0.00935 0.00570 C33 1 0.984207 0.757025 0.645791 11.00000 0.05361 0.04895 = 0.03719 -0.00060 -0.00165 0.00096 C34 1 1.031836 0.728401 0.632668 11.00000 0.04334 0.04566 = 0.03282 0.00052 0.00053 -0.00018 C35 1 1.101667 0.667498 0.527208 11.00000 0.05099 0.03708 = 0.03822 0.00433 0.00408 -0.00223 C36 1 0.686737 0.725038 0.239445 11.00000 0.05078 0.06617 = 0.03406 0.00053 0.00333 0.00434 AFIX 23 H36A 2 0.682950 0.705471 0.214835 11.00000 -1.20000 H36B 2 0.679743 0.743787 0.212961 11.00000 -1.20000 AFIX 0 C37 1 0.356542 0.759899 0.477342 11.00000 0.05192 0.03930 = 0.03461 -0.00140 0.00770 0.00287 AFIX 43 H37 2 0.347850 0.778416 0.453421 11.00000 -1.20000 AFIX 0 C38 1 1.083269 0.792207 0.416559 11.00000 0.06160 0.03758 = 0.04149 0.00747 0.01057 0.00422 C39 1 0.837333 0.698583 0.284183 11.00000 0.05578 0.05158 = 0.03550 0.00235 0.00055 -0.00349 AFIX 43 H39 2 0.808209 0.678311 0.276150 11.00000 -1.20000 AFIX 0 C40 1 1.176698 0.655587 0.563317 11.00000 0.05960 0.03930 = 0.04689 0.00611 0.00077 0.00459 AFIX 43 H40 2 1.234668 0.667800 0.568613 11.00000 -1.20000 AFIX 0 C41 1 0.565838 0.754132 0.301036 11.00000 0.05232 0.05128 = 0.03882 -0.00066 -0.00086 -0.00938 AFIX 43 H41 2 0.596429 0.773612 0.290275 11.00000 -1.20000 AFIX 0 C42 1 0.631708 0.704156 0.698737 11.00000 0.05149 0.05410 = 0.03928 -0.00569 0.00940 0.00404 AFIX 43 H42 2 0.661063 0.683835 0.705963 11.00000 -1.20000 AFIX 0 C43 1 0.387474 0.669828 0.461773 11.00000 0.05615 0.03494 = 0.03718 -0.00486 0.00091 0.00066 C44 1 0.371856 0.796857 0.563744 11.00000 0.05878 0.03787 = 0.03700 -0.00579 0.01049 -0.00366 C45 1 0.474691 0.697769 0.330934 11.00000 0.04961 0.04903 = 0.03765 -0.00103 0.00709 0.00034 AFIX 43 H45 2 0.442607 0.678362 0.340529 11.00000 -1.20000 AFIX 0 C46 1 0.640371 0.761343 0.699570 11.00000 0.05036 0.06153 = 0.04084 -0.01335 0.01011 -0.00285 C47 1 0.314716 0.654957 0.428257 11.00000 0.05436 0.04418 = 0.05129 -0.01020 0.00288 -0.00081 AFIX 43 H47 2 0.254181 0.665524 0.421405 11.00000 -1.20000 AFIX 0 C48 1 0.781554 0.729616 0.742593 11.00000 0.04807 0.06868 = 0.04234 -0.00567 0.00589 -0.00047 AFIX 23 H48A 2 0.784138 0.710109 0.767393 11.00000 -1.20000 H48B 2 0.790018 0.748397 0.768872 11.00000 -1.20000 AFIX 0 C49 1 1.010950 0.618736 0.545442 11.00000 0.07581 0.03991 = 0.05525 0.00877 -0.01032 -0.01074 AFIX 43 H49 2 0.954667 0.606000 0.537726 11.00000 -1.20000 AFIX 0 C50 1 1.054700 0.852303 0.362663 11.00000 0.08429 0.03434 = 0.05232 0.01291 0.01423 0.00141 C51 1 1.149632 0.804433 0.377450 11.00000 0.05977 0.04379 = 0.05191 0.00682 0.01440 0.00417 AFIX 43 H51 2 1.205379 0.792111 0.368526 11.00000 -1.20000 AFIX 0 C52 1 1.003748 0.811257 0.429387 11.00000 0.06721 0.04334 = 0.05164 0.01287 0.01919 0.01022 AFIX 43 H52 2 0.958395 0.803778 0.456829 11.00000 -1.20000 AFIX 0 C53 1 1.020971 0.648053 0.517745 11.00000 0.06985 0.04502 = 0.04686 0.00866 -0.01160 -0.00621 AFIX 43 H53 2 0.970635 0.655103 0.491260 11.00000 -1.20000 AFIX 0 C54 1 1.083018 0.608024 0.584359 11.00000 0.09891 0.03679 = 0.05274 0.00568 -0.00233 0.00300 C55 1 0.989030 0.841139 0.402847 11.00000 0.07466 0.04073 = 0.05938 0.01298 0.01938 0.01055 AFIX 43 H55 2 0.934213 0.853788 0.412278 11.00000 -1.20000 AFIX 0 C56 1 0.305783 0.808309 0.602802 11.00000 0.06835 0.04364 = 0.04779 -0.00441 0.01369 0.00103 AFIX 43 H56 2 0.251191 0.795435 0.611737 11.00000 -1.20000 AFIX 0 C57 1 0.329758 0.624496 0.404436 11.00000 0.06372 0.05015 = 0.05938 -0.01329 -0.00066 -0.00576 AFIX 43 H57 2 0.279545 0.614616 0.381215 11.00000 -1.20000 AFIX 0 C58 1 0.316544 0.837922 0.629331 11.00000 0.08244 0.04373 = 0.04808 -0.01184 0.01723 0.00427 AFIX 43 H58 2 0.269473 0.845063 0.656003 11.00000 -1.20000 AFIX 0 C59 1 0.977688 0.814454 0.635263 11.00000 0.06943 0.05015 = 0.06680 -0.00192 0.00010 0.00472 AFIX 23 H59A 2 0.979802 0.819214 0.677840 11.00000 -1.20000 H59B 2 0.908739 0.813248 0.621515 11.00000 -1.20000 AFIX 0 C60 1 0.461973 0.846599 0.577209 11.00000 0.08657 0.04155 = 0.05995 -0.00901 0.02004 -0.01612 AFIX 43 H60 2 0.515656 0.859768 0.567762 11.00000 -1.20000 AFIX 0 C61 1 1.136134 0.834085 0.351364 11.00000 0.07221 0.04309 = 0.05450 0.01083 0.01922 0.00040 AFIX 43 H61 2 1.183174 0.842046 0.325431 11.00000 -1.20000 AFIX 0 C62 1 0.417412 0.608571 0.414423 11.00000 0.08656 0.03910 = 0.05369 -0.00983 0.00156 0.00341 C63 1 0.449911 0.816668 0.550966 11.00000 0.07751 0.04209 = 0.05010 -0.01506 0.02022 -0.00625 AFIX 43 H63 2 0.496038 0.809571 0.523665 11.00000 -1.20000 AFIX 0 C64 1 0.488106 0.623179 0.449871 11.00000 0.07651 0.04857 = 0.06160 -0.00878 -0.01362 0.01018 AFIX 43 H64 2 0.547990 0.612466 0.458130 11.00000 -1.20000 AFIX 0 C65 1 0.472221 0.653098 0.473212 11.00000 0.06748 0.04504 = 0.04972 -0.01221 -0.00889 0.01283 AFIX 43 H65 2 0.521285 0.662493 0.497991 11.00000 -1.20000 AFIX 0 C66 1 0.394629 0.857184 0.617567 11.00000 0.10007 0.04184 = 0.04615 -0.01272 0.01794 0.00046 C67 1 0.813440 0.813348 0.276602 11.00000 0.06576 0.05201 = 0.06308 0.01201 0.00038 0.01156 AFIX 23 H67A 2 0.877014 0.815594 0.257831 11.00000 -1.20000 H67B 2 0.822802 0.817427 0.319202 11.00000 -1.20000 AFIX 0 C68 1 1.169128 0.626631 0.591504 11.00000 0.07491 0.04480 = 0.05240 0.00766 -0.00486 0.00664 AFIX 43 H68 2 1.221589 0.619020 0.615840 11.00000 -1.20000 AFIX 0 C69 1 0.651900 0.819095 0.707586 11.00000 0.07679 0.05304 = 0.06872 -0.01140 0.00372 -0.00651 AFIX 23 H69A 2 0.590734 0.820576 0.729177 11.00000 -1.20000 H69B 2 0.637761 0.823798 0.665595 11.00000 -1.20000 AFIX 0 C70 1 1.038944 0.883165 0.331367 11.00000 0.10034 0.03643 = 0.06355 0.01644 0.01632 -0.00093 C71 1 0.492083 0.812754 0.341119 11.00000 0.08535 0.04763 = 0.06431 0.00063 0.00842 -0.00766 AFIX 23 H71A 2 0.488956 0.815315 0.297917 11.00000 -1.20000 H71B 2 0.561152 0.813349 0.354774 11.00000 -1.20000 AFIX 0 C72 1 0.409458 0.888052 0.649203 11.00000 0.13869 0.03666 = 0.06103 -0.01590 0.02387 -0.01025 C73 1 0.944198 0.642213 0.313816 11.00000 0.08604 0.04715 = 0.07944 0.00520 0.00185 -0.00434 AFIX 23 H73A 2 0.932838 0.638959 0.271117 11.00000 -1.20000 H73B 2 0.881708 0.639493 0.333626 11.00000 -1.20000 AFIX 0 C74 1 0.524440 0.647945 0.668286 11.00000 0.08903 0.05039 = 0.07966 -0.00188 -0.00623 0.00696 AFIX 23 H74A 2 0.542790 0.643925 0.710000 11.00000 -1.20000 H74B 2 0.583703 0.646402 0.644910 11.00000 -1.20000 AFIX 0 C75 1 0.553637 0.639493 0.290667 11.00000 0.10917 0.05286 = 0.09332 -0.00182 0.04991 0.00830 AFIX 23 H75A 2 0.485669 0.638472 0.275057 11.00000 -1.20000 H75B 2 0.553515 0.636774 0.333815 11.00000 -1.20000 AFIX 0 C76 1 1.070954 0.578373 0.619257 11.00000 0.13456 0.04072 = 0.06724 0.01227 -0.01209 0.00531 C77 1 0.904219 0.642329 0.690143 11.00000 0.10546 0.05544 = 0.08752 -0.00148 0.03633 -0.01252 AFIX 23 H77A 2 0.972111 0.640263 0.705502 11.00000 -1.20000 H77B 2 0.903567 0.639975 0.646910 11.00000 -1.20000 AFIX 0 C78 1 0.740924 0.836569 0.250016 11.00000 0.07352 0.06210 = 0.11001 0.02617 -0.00684 0.00940 AFIX 137 H78A 2 0.732698 0.832329 0.207854 11.00000 -1.50000 H78B 2 0.764482 0.858559 0.256055 11.00000 -1.50000 H78C 2 0.678299 0.833961 0.268799 11.00000 -1.50000 AFIX 0 C79 1 0.948773 0.895169 0.318355 11.00000 0.11267 0.04552 = 0.08278 0.02559 0.01120 0.00500 AFIX 43 H79 2 0.892903 0.883756 0.330196 11.00000 -1.20000 AFIX 0 C80 1 0.450462 0.623884 0.647118 11.00000 0.10047 0.05253 = 0.10907 -0.00584 -0.00970 -0.00241 AFIX 137 H80A 2 0.436005 0.627230 0.605178 11.00000 -1.50000 H80B 2 0.390760 0.626499 0.668976 11.00000 -1.50000 H80C 2 0.476186 0.602171 0.653342 11.00000 -1.50000 AFIX 0 C81 1 0.727761 0.841853 0.732974 11.00000 0.09564 0.07036 = 0.12041 -0.02929 -0.01147 -0.03289 AFIX 137 H81A 2 0.783770 0.842396 0.707474 11.00000 -1.50000 H81B 2 0.748849 0.834499 0.772198 11.00000 -1.50000 H81C 2 0.699869 0.863426 0.735717 11.00000 -1.50000 AFIX 0 C82 1 0.435416 0.577984 0.384270 11.00000 0.11342 0.04678 = 0.08069 -0.02261 -0.00275 0.00675 C83 1 1.029835 0.840140 0.602442 11.00000 0.09982 0.05252 = 0.10462 0.00013 0.00935 0.00682 AFIX 137 H83A 2 1.036641 0.833461 0.561554 11.00000 -1.50000 H83B 2 1.094468 0.843586 0.620753 11.00000 -1.50000 H83C 2 0.992437 0.860142 0.603595 11.00000 -1.50000 AFIX 0 C84 1 1.019972 0.618424 0.338141 11.00000 0.10866 0.04833 = 0.12393 0.00924 -0.00537 0.00142 AFIX 137 H84A 2 1.077561 0.619002 0.313930 11.00000 -1.50000 H84B 2 0.992384 0.596734 0.337475 11.00000 -1.50000 H84C 2 1.038540 0.624287 0.378611 11.00000 -1.50000 AFIX 0 C85 1 0.937284 0.924072 0.287794 11.00000 0.12043 0.05462 = 0.09816 0.02826 -0.00102 0.00764 AFIX 43 H85 2 0.873601 0.932391 0.280907 11.00000 -1.20000 AFIX 0 C86 1 1.118255 0.901575 0.312679 11.00000 0.11125 0.05435 = 0.10011 0.02451 0.02523 -0.00583 AFIX 43 H86 2 1.183100 0.894919 0.321743 11.00000 -1.20000 AFIX 0 C87 1 0.499944 0.899739 0.661942 11.00000 0.16970 0.06076 = 0.08388 -0.03288 0.02498 -0.01802 AFIX 43 H87 2 0.555025 0.888767 0.647785 11.00000 -1.20000 AFIX 0 C88 1 0.331599 0.904700 0.669887 11.00000 0.16151 0.04698 = 0.09205 -0.02533 0.03302 0.00747 AFIX 43 H88 2 0.266538 0.897829 0.662224 11.00000 -1.20000 AFIX 0 C89 1 0.434754 0.839192 0.370265 11.00000 0.11093 0.05105 = 0.11152 -0.01001 0.01771 -0.00292 AFIX 137 H89A 2 0.367379 0.838943 0.354859 11.00000 -1.50000 H89B 2 0.464328 0.860034 0.361947 11.00000 -1.50000 H89C 2 0.435589 0.835644 0.412783 11.00000 -1.50000 AFIX 0 C90 1 1.100688 0.929430 0.281010 11.00000 0.12445 0.06201 = 0.11342 0.03742 0.01794 -0.01475 AFIX 43 H90 2 1.155126 0.941220 0.268093 11.00000 -1.20000 AFIX 0 C91 1 0.353571 0.933297 0.704016 11.00000 0.19646 0.06108 = 0.10990 -0.02655 0.04601 0.01380 AFIX 43 H91 2 0.300273 0.945209 0.718155 11.00000 -1.20000 AFIX 0 C92 1 0.615024 0.613537 0.262944 11.00000 0.15038 0.05626 = 0.15395 0.00011 0.07906 0.02300 AFIX 137 H92A 2 0.609607 0.615365 0.220096 11.00000 -1.50000 H92B 2 0.591789 0.592370 0.274952 11.00000 -1.50000 H92C 2 0.683208 0.616160 0.275930 11.00000 -1.50000 AFIX 0 C93 1 0.839701 0.617171 0.717380 11.00000 0.14426 0.06660 = 0.14657 -0.00491 0.06675 -0.03822 AFIX 137 H93A 2 0.772657 0.619826 0.702238 11.00000 -1.50000 H93B 2 0.841679 0.619743 0.760141 11.00000 -1.50000 H93C 2 0.863136 0.595712 0.707337 11.00000 -1.50000 AFIX 0 C94 1 0.513798 0.927773 0.695689 11.00000 0.19561 0.06278 = 0.10372 -0.04188 0.03228 -0.01611 AFIX 43 H94 2 0.577969 0.935415 0.703670 11.00000 -1.20000 AFIX 0 PART 1 C95 1 0.395449 0.572692 0.326750 21.00000 0.12286 0.05849 = 0.10288 -0.03435 -0.00173 -0.00553 AFIX 43 H95 2 0.354401 0.588270 0.308231 21.00000 -1.20000 AFIX 0 PART 2 C95A 1 0.374860 0.566523 0.338626 -21.00000 0.12294 0.06397 = 0.10886 -0.04446 -0.00482 -0.00074 AFIX 43 H95A 2 0.318846 0.578514 0.326746 -21.00000 -1.20000 AFIX 0 PART 1 C96 1 0.417238 0.544780 0.298666 21.00000 0.13120 0.06447 = 0.11090 -0.03768 -0.00489 -0.00370 AFIX 43 H96 2 0.391469 0.541463 0.259963 21.00000 -1.20000 AFIX 0 PART 2 C96A 1 0.394570 0.538541 0.310896 -21.00000 0.13139 0.06893 = 0.11763 -0.04259 -0.00864 -0.00355 AFIX 43 H96A 2 0.350127 0.530930 0.281290 -21.00000 -1.20000 AFIX 0 PART 1 C97 1 1.020100 0.551716 0.596830 21.00000 0.14746 0.04689 = 0.08369 0.01985 -0.00011 -0.00272 AFIX 43 H97 2 0.988678 0.552705 0.559133 21.00000 -1.20000 AFIX 0 PART 2 C97A 1 0.992493 0.558893 0.618497 -21.00000 0.15136 0.05279 = 0.09834 0.03102 -0.00459 -0.00170 AFIX 43 H97A 2 0.937970 0.566112 0.595463 -21.00000 -1.20000 AFIX 0 PART 1 C98 1 1.097298 0.577447 0.676498 21.00000 0.15858 0.06369 = 0.08254 0.01758 -0.00423 0.01300 AFIX 43 H98 2 1.126590 0.595743 0.694584 21.00000 -1.20000 AFIX 0 PART 2 C98A 1 1.123660 0.573083 0.669273 -21.00000 0.16301 0.06391 = 0.08739 0.02252 -0.01184 0.00405 AFIX 43 H98A 2 1.164457 0.589576 0.685012 -21.00000 -1.20000 AFIX 0 PART 1 C99 1 1.081639 0.549160 0.710455 21.00000 0.16655 0.06612 = 0.08854 0.01777 -0.00144 0.00195 AFIX 43 H99 2 1.095025 0.549327 0.751607 21.00000 -1.20000 AFIX 0 PART 2 C99A 1 1.118625 0.542443 0.699249 -21.00000 0.17152 0.07814 = 0.09365 0.02396 -0.01171 -0.00349 AFIX 43 H99A 2 1.165555 0.536852 0.729016 -21.00000 -1.20000 AFIX 0 PART 1 C100 1 1.016016 0.524880 0.628748 21.00000 0.16166 0.06184 = 0.09556 0.01950 0.00180 -0.00390 AFIX 43 H100 2 0.988485 0.506256 0.610811 21.00000 -1.20000 AFIX 0 C101 1 0.502676 0.525778 0.378603 21.00000 0.14835 0.05621 = 0.10713 -0.02642 -0.00879 0.02356 AFIX 43 H101 2 0.536876 0.508842 0.398077 21.00000 -1.20000 AFIX 0 C102 1 0.486000 0.553331 0.410014 21.00000 0.13784 0.05024 = 0.09647 -0.02378 -0.00861 0.01793 AFIX 43 H102 2 0.509666 0.555157 0.449497 21.00000 -1.20000 AFIX 0 C109 1 0.337282 0.457401 0.350431 21.00000 0.25436 0.08833 = 0.17589 -0.06294 0.00597 0.00543 C110 1 0.282833 0.441459 0.397727 21.00000 0.29076 0.15344 = 0.22705 -0.08336 0.04708 -0.02361 AFIX 137 H11A 2 0.255846 0.421101 0.383088 21.00000 -1.50000 H11B 2 0.229779 0.455459 0.409752 21.00000 -1.50000 H11C 2 0.327029 0.437322 0.431479 21.00000 -1.50000 AFIX 0 C111 1 0.512231 0.515080 0.191419 21.00000 0.25242 0.12134 = 0.17687 -0.02498 -0.00124 0.01166 C112 1 0.565094 0.543260 0.162754 21.00000 0.27511 0.14507 = 0.20213 -0.02166 -0.01524 -0.01682 AFIX 1 H11D 2 0.575150 0.555690 0.204970 21.00000 -1.50000 AFIX 1 H11E 2 0.505680 0.551490 0.147780 21.00000 -1.50000 AFIX 1 H11F 2 0.612470 0.536170 0.149570 21.00000 -1.50000 AFIX 0 C113 1 0.356027 0.955625 0.847948 21.00000 0.23802 0.09458 = 0.18443 -0.02766 -0.01640 0.02746 C114 1 0.330250 0.937284 0.901690 21.00000 0.24860 0.13286 = 0.19728 -0.01567 -0.02301 0.04178 AFIX 137 H11G 2 0.389293 0.927885 0.919768 21.00000 -1.50000 H11H 2 0.284305 0.920140 0.890828 21.00000 -1.50000 H11I 2 0.300268 0.951812 0.929680 21.00000 -1.50000 AFIX 0 C115 1 0.557835 1.025735 0.679052 21.00000 0.21113 0.12349 = 0.16148 -0.01474 -0.01234 -0.00661 C116 1 0.529419 1.045799 0.627099 21.00000 0.29168 0.21270 = 0.21479 0.06663 0.01762 -0.01123 AFIX 137 H11J 2 0.510087 1.031834 0.594145 21.00000 -1.50000 H11K 2 0.584786 1.059078 0.616134 21.00000 -1.50000 H11L 2 0.474709 1.059671 0.636874 21.00000 -1.50000 AFIX 0 PART 2 C117 1 0.547552 0.536284 0.354916 -21.00000 0.14477 0.05460 = 0.10456 -0.02701 -0.00849 0.02157 AFIX 43 H117 2 0.611789 0.527884 0.354932 -21.00000 -1.20000 AFIX 0 C118 1 0.981420 0.531397 0.645223 -21.00000 0.16398 0.06300 = 0.10059 0.02909 0.00046 -0.00336 AFIX 43 H118 2 0.926712 0.518098 0.636516 -21.00000 -1.20000 AFIX 0 PART 0 O9 5 0.767757 0.811483 0.536377 10.50000 0.16149 0.14695 = 0.12839 -0.01472 -0.03402 -0.02513 N5 4 0.675609 0.773884 0.499212 10.50000 0.02047 0.08219 = 0.10345 -0.02638 0.00193 0.00701 C106 1 0.695061 0.788735 0.442504 10.50000 0.10524 0.17828 = 0.07303 -0.02147 -0.06459 0.06266 AFIX 137 H10C 2 0.739468 0.775064 0.420849 10.50000 -1.50000 H10D 2 0.724897 0.809853 0.449000 10.50000 -1.50000 H10E 2 0.633826 0.791220 0.419740 10.50000 -1.50000 AFIX 0 C107 1 0.611311 0.745930 0.500726 10.50000 0.03625 0.08693 = 0.22732 -0.02885 0.03657 0.00759 AFIX 137 H10F 2 0.545321 0.752250 0.487931 10.50000 -1.50000 H10G 2 0.610341 0.737514 0.540853 10.50000 -1.50000 H10H 2 0.635209 0.729304 0.474408 10.50000 -1.50000 AFIX 0 C108 1 0.720689 0.788725 0.548127 10.50000 0.06180 0.10538 = 0.09202 -0.02131 0.00510 -0.00638 AFIX 43 H108 2 0.714069 0.781205 0.587142 10.50000 -1.20000 AFIX 0 O10 5 0.713329 0.649307 0.539316 10.50000 0.08811 0.16037 = 0.12974 0.05281 -0.00548 -0.01753 N6 4 0.789260 0.687515 0.490453 10.50000 0.01955 0.10410 = 0.13423 0.01161 0.01338 0.01550 C103 1 0.761286 0.673039 0.543280 10.50000 0.04480 0.11861 = 0.11474 0.00874 -0.01773 0.02087 AFIX 43 H103 2 0.779926 0.681855 0.580403 10.50000 -1.20000 AFIX 0 C104 1 0.852215 0.716401 0.491254 10.50000 0.04631 0.11521 = 0.22998 0.02839 0.00243 0.02349 AFIX 137 H10I 2 0.859688 0.724465 0.531538 10.50000 -1.50000 H10J 2 0.822335 0.733031 0.466174 10.50000 -1.50000 H10K 2 0.916245 0.710805 0.476578 10.50000 -1.50000 AFIX 0 C105 1 0.753317 0.671662 0.435885 10.50000 0.08230 0.17328 = 0.08757 0.00347 0.05356 0.01906 AFIX 137 H10L 2 0.737497 0.649219 0.444218 10.50000 -1.50000 H10M 2 0.803779 0.672513 0.406531 10.50000 -1.50000 H10N 2 0.694860 0.682749 0.420750 10.50000 -1.50000 AFIX 0 HKLF 4 REM 230717lu_lgpz149553_4_0m_a.res in P2(1)/n REM wR2 = 0.3365, GooF = S = 1.080, Restrained GooF = 1.113 for all data REM R1 = 0.1124 for 10929 Fo > 4sig(Fo) and 0.1896 for all 23828 data REM 1530 parameters refined using 1597 restraints END WGHT 0.2000 0.0000 REM Highest difference peak 0.773, deepest hole -0.568, 1-sigma level 0.079 Q1 1 0.6707 0.4817 0.2784 11.00000 0.05 0.77 Q2 1 1.1837 0.5599 0.6362 11.00000 0.05 0.64 Q3 1 0.6824 0.4994 0.2449 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0 34.50 4.60 5 -15 0 35.20 11.00 -5 -15 0 37.10 6.90 -5 -15 0 44.30 5.50 5 -15 0 31.10 4.60 -5 15 0 25.50 5.70 -5 15 0 49.10 10.50 6 -15 0 59.29 13.40 6 -15 0 43.20 6.10 -6 -15 0 47.70 7.50 -6 -15 0 48.00 6.10 -6 -15 0 61.99 7.20 6 15 0 46.30 7.50 -6 15 0 48.80 7.20 -7 -15 0 4.60 4.40 7 -15 0 -4.60 11.60 7 -15 0 2.60 2.40 -7 -15 0 1.80 2.70 -7 15 0 1.70 3.80 -7 15 0 -5.30 10.60 -8 -15 0 8.20 5.30 8 -15 0 6.30 2.70 -8 -15 0 6.00 3.30 -9 -15 0 31.90 5.20 9 -15 0 25.30 4.20 -9 -15 0 29.40 6.80 -10 -15 0 7.00 6.80 -10 -15 0 10.50 4.60 10 15 0 5.20 7.70 -11 -15 0 230.58 24.40 -11 -15 0 166.18 23.00 -12 -15 0 69.09 10.50 -12 -15 0 84.19 12.60 -13 -15 0 -8.80 8.80 -13 -15 0 37.10 5.90 -14 -15 0 15.40 9.50 -15 -15 0 -4.20 8.70 -16 -15 0 5.20 9.00 0 -16 0 115.69 17.80 0 -16 0 133.69 14.10 0 16 0 108.99 17.30 -1 -16 0 30.40 3.80 1 -16 0 17.80 7.90 1 -16 0 29.70 3.80 -1 -16 0 33.80 7.60 -1 -16 0 32.00 3.80 1 16 0 20.60 7.20 -1 16 0 23.50 7.80 2 -16 0 235.28 31.90 -2 -16 0 240.48 31.00 -2 -16 0 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0 0.80 8.50 -14 -25 0 -1.80 7.70 -15 -25 0 7.70 7.00 0 -26 0 91.19 11.00 0 -26 0 91.39 19.40 0 26 0 93.79 18.50 1 -26 0 11.10 13.90 -1 -26 0 8.10 3.40 1 -26 0 1.80 3.20 -1 -26 0 1.20 2.40 -1 26 0 -0.60 11.90 2 -26 0 113.59 21.30 2 -26 0 97.89 10.70 -2 -26 0 80.19 10.70 -2 -26 0 83.09 10.70 -2 26 0 90.79 19.10 -3 -26 0 2.40 3.60 -3 -26 0 5.10 3.40 3 -26 0 30.10 17.80 -3 -26 0 -1.10 3.20 3 -26 0 0.80 3.40 -3 26 0 8.60 14.40 -4 -26 0 172.88 17.90 4 -26 0 106.49 29.20 -4 -26 0 143.69 18.10 4 -26 0 172.18 17.80 -4 26 0 109.19 26.20 5 -26 0 87.59 10.20 -5 -26 0 78.89 10.10 -5 -26 0 71.59 10.50 -6 -26 0 5.40 3.90 6 -26 0 10.80 4.10 -6 -26 0 9.90 5.60 -7 -26 0 6.70 6.30 7 -26 0 3.00 4.10 -7 -26 0 7.30 4.60 -8 -26 0 29.20 8.00 8 -26 0 27.20 5.50 -8 -26 0 32.70 6.00 9 -26 0 7.10 4.10 -9 -26 0 9.00 7.30 -9 -26 0 1.40 4.80 -10 -26 0 10.40 8.10 10 -26 0 -0.90 3.80 -10 -26 0 -9.40 5.30 -11 -26 0 15.70 5.90 -11 -26 0 6.70 8.70 -12 -26 0 -5.20 8.80 -13 -26 0 1.60 8.70 -14 -26 0 0.40 7.60 -15 -26 0 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3.80 -3 26 3 20.40 16.00 2 -26 -3 -19.70 15.20 -2 -26 3 11.80 3.60 2 -26 -3 10.30 3.70 -2 -26 3 14.20 3.60 -2 26 3 24.00 14.60 1 -26 -3 -0.70 3.30 -1 -26 3 0.20 3.30 1 -26 -3 11.80 14.50 -1 -26 3 1.60 2.60 -1 26 3 -7.90 12.60 0 -26 3 48.70 7.00 0 -26 -3 56.79 7.10 0 -26 3 56.49 6.70 0 -26 3 46.90 16.30 0 26 3 45.70 15.60 0 26 -3 40.50 15.70 1 -26 3 48.40 16.80 -1 -26 -3 55.09 7.10 1 -26 3 46.40 6.80 -1 26 -3 51.69 15.60 2 -26 3 55.99 19.10 -2 -26 -3 61.59 7.60 -2 -26 -3 68.29 8.00 2 -26 3 41.00 7.50 -2 26 -3 70.99 17.90 3 -26 3 51.19 8.50 -3 -26 -3 85.29 9.20 -3 -26 -3 73.79 8.50 3 -26 3 30.30 20.20 -3 26 -3 52.59 18.80 -4 -26 -3 18.80 4.90 -4 -26 -3 18.50 4.30 4 -26 3 9.00 4.30 5 -26 3 113.59 16.90 -5 -26 -3 164.18 17.60 -5 -26 -3 152.58 16.90 6 -26 3 11.10 4.60 -6 -26 -3 9.10 4.40 -6 -26 -3 15.50 6.00 -7 -26 -3 0.80 6.80 7 -26 3 7.00 4.60 -7 -26 -3 6.50 4.80 -8 -26 -3 11.40 7.30 8 -26 3 2.80 4.60 -8 -26 -3 1.30 5.30 9 -26 3 -2.50 4.60 -9 -26 -3 14.30 5.80 -9 -26 -3 11.80 8.20 10 -26 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85.59 10.30 3 -30 4 73.59 10.00 -4 -30 -4 31.00 6.10 4 -30 4 25.00 6.30 -4 -30 -4 44.10 7.00 5 -30 4 4.50 5.00 -5 -30 -4 8.90 5.10 -5 -30 -4 12.70 6.20 -6 -30 -4 16.00 5.50 -6 -30 -4 16.60 7.10 6 -30 4 12.00 5.60 -7 -30 -4 8.00 5.60 7 -30 4 10.90 5.60 -7 -30 -4 0.20 7.10 8 -30 4 4.00 5.80 -8 -30 -4 8.50 7.70 -8 -30 -4 4.00 6.20 -9 -30 -4 2.80 6.50 -9 -30 -4 -11.40 8.10 9 -30 4 -3.30 5.30 -10 -30 -4 -3.50 6.70 10 -30 4 3.40 5.00 -10 -30 -4 5.30 8.50 -11 -30 -4 -4.10 6.30 11 -30 4 -4.60 4.20 -11 -30 -4 -5.00 8.90 -12 -30 -4 3.40 6.30 -12 -30 -4 -1.70 8.10 -13 -30 -4 -11.80 5.60 -13 -30 -4 -3.80 8.10 -14 -30 -4 6.50 7.30 -14 -31 4 -9.40 6.40 -13 -31 4 7.00 7.30 -12 -31 4 1.50 8.30 -11 -31 4 4.80 8.50 -10 -31 4 1.30 7.90 -9 -31 4 11.90 8.40 -8 -31 4 3.90 7.70 -8 -31 4 17.90 4.20 -7 -31 4 16.90 7.30 -7 -31 4 15.60 4.90 -6 -31 4 -4.10 4.10 -6 -31 4 13.90 6.80 -5 -31 4 21.80 5.20 -5 -31 4 32.30 6.80 -4 -31 4 3.40 4.30 -4 -31 4 7.80 5.00 -4 -31 4 -2.70 4.30 -4 31 4 2.50 3.80 -3 -31 4 24.80 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17.50 5.50 2 -35 4 3.20 5.80 -3 -35 -4 26.50 6.20 3 -35 4 15.30 6.40 -4 -35 -4 -1.80 5.30 -4 -35 -4 1.60 5.40 4 -35 4 -3.00 5.80 -5 -35 -4 -4.00 6.20 -5 -35 -4 2.10 5.60 5 -35 4 -17.60 5.70 6 -35 4 3.10 6.20 -6 -35 -4 0.40 6.70 -6 -35 -4 5.90 6.30 -7 -35 -4 1.60 6.40 7 -35 4 9.50 6.10 -7 -35 -4 7.70 7.50 -8 -35 -4 21.20 7.60 -8 -35 -4 36.70 9.40 8 -35 4 29.50 7.00 9 -35 4 19.00 5.90 -9 -35 -4 7.80 8.50 -9 -35 -4 7.80 6.60 -10 -35 -4 1.60 6.70 -10 -35 -4 3.60 7.90 10 -35 4 5.00 4.80 -11 -35 -4 22.50 6.70 -11 -35 -4 19.50 8.10 -12 -35 -4 6.30 7.30 -12 -35 -4 4.90 5.60 -12 -36 4 3.80 6.30 -11 -36 4 15.30 7.70 -10 -36 4 3.30 7.50 -9 -36 4 8.80 7.50 -8 -36 4 23.10 8.50 -7 -36 4 13.90 5.50 -7 -36 4 22.60 7.90 -6 -36 4 70.49 11.40 -6 -36 4 91.69 10.80 -5 -36 4 5.90 5.20 -5 -36 4 5.10 5.90 -4 -36 4 60.49 9.10 -4 -36 4 66.89 9.20 -3 -36 4 117.29 15.50 -3 -36 4 123.19 15.50 -3 -36 4 122.79 15.10 -3 36 4 124.39 15.40 -2 -36 4 56.29 8.70 -2 -36 4 59.29 8.90 -1 -36 4 7.60 5.80 0 -36 4 18.50 6.10 0 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1 -37 -4 3.80 5.60 -1 -37 4 6.10 5.90 0 -37 4 98.59 13.90 0 -37 -4 119.99 13.90 1 -37 4 18.80 6.30 -1 -37 -4 4.60 5.70 2 -37 4 109.59 15.20 -2 -37 -4 136.79 15.70 3 -37 4 1.70 6.20 -3 -37 -4 8.30 5.70 -4 -37 -4 172.08 20.20 4 -37 4 153.88 20.00 -5 -37 -4 0.60 6.00 -5 -37 -4 3.90 6.30 5 -37 4 -2.90 6.30 6 -37 4 8.20 6.50 -6 -37 -4 33.90 7.10 -6 -37 -4 14.60 7.30 7 -37 4 18.30 6.70 -7 -37 -4 13.30 7.00 -7 -37 -4 7.10 7.60 8 -37 4 -1.00 5.90 -8 -37 -4 0.40 6.30 -8 -37 -4 -6.60 7.40 -9 -37 -4 7.80 7.50 9 -37 4 8.80 5.60 -9 -37 -4 -0.30 6.10 -10 -37 -4 7.30 6.50 10 -37 4 10.70 4.80 -10 -37 -4 9.40 8.00 -11 -37 -4 3.90 7.60 -11 -37 -4 5.00 5.70 -12 -37 -4 -6.80 10.60 -11 -38 4 -4.80 6.30 -10 -38 4 27.60 7.90 -9 -38 4 10.30 7.30 -8 -38 4 0.40 2.20 -8 -38 4 11.10 7.30 -7 -38 4 74.69 9.00 -7 -38 4 47.70 10.10 -6 -38 4 8.40 5.30 -6 -38 4 11.40 6.60 -5 -38 4 76.39 11.40 -5 -38 4 98.69 12.20 -4 -38 4 11.30 5.50 -4 -38 4 21.40 6.00 -3 -38 4 2.20 5.60 -3 38 4 3.30 4.60 -2 -38 4 244.38 27.50 -2 -38 4 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14.70 5.50 -1 -39 4 -3.30 6.30 1 -39 -4 1.80 5.80 -1 -39 4 12.50 6.00 0 -39 4 -0.30 6.30 0 -39 -4 10.30 6.10 1 -39 4 -7.70 6.20 -1 -39 -4 7.70 5.80 -2 -39 -4 12.80 6.20 2 -39 4 6.70 6.50 3 -39 4 7.90 6.50 -3 -39 -4 2.50 6.10 4 -39 4 -1.20 6.50 -4 -39 -4 -2.40 5.90 -5 -39 -4 6.60 6.40 5 -39 4 -7.00 6.30 -6 -39 -4 15.90 7.10 6 -39 4 1.80 6.40 -6 -39 -4 14.10 7.50 -7 -39 -4 11.10 6.80 7 -39 4 -5.30 5.90 -7 -39 -4 3.90 7.20 -8 -39 -4 0.20 6.40 8 -39 4 0.60 5.60 -8 -39 -4 2.40 7.60 9 -39 4 1.80 5.30 -9 -39 -4 1.40 7.20 -9 -39 -4 5.20 6.10 -10 -39 -4 3.00 8.80 10 -39 4 -1.80 4.00 -10 -39 -4 3.30 6.20 -11 -39 -4 14.40 8.10 -10 -40 4 3.80 6.50 -9 -40 4 -3.80 6.60 -8 -40 4 12.40 7.10 -7 -40 4 6.40 6.80 -6 -40 4 22.40 7.00 -6 -40 4 23.50 6.00 -5 -40 4 1.80 5.30 -4 -40 4 39.70 7.70 -3 -40 4 27.60 6.70 -3 40 4 25.50 5.60 2 -40 -4 6.80 6.30 -2 -40 4 19.70 6.30 -2 40 4 6.00 5.10 -1 -40 4 28.50 7.20 1 -40 -4 17.60 6.60 -1 -40 4 25.80 6.60 0 -40 -4 -6.00 5.80 0 -40 4 -5.70 6.30 -1 -40 -4 9.60 6.10 1 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5 24.00 4.70 8 6 5 11.60 7.70 -8 6 -5 27.60 8.20 -8 6 -5 31.10 5.30 -8 6 -5 26.90 5.50 9 -6 5 18.10 4.20 -9 -6 -5 30.50 6.20 -9 -6 -5 21.70 4.90 9 -6 5 17.30 6.00 9 6 5 12.70 7.80 -9 6 -5 17.40 5.40 -9 6 -5 7.80 5.10 -10 -6 -5 0.50 4.60 10 -6 5 5.30 5.10 10 -6 5 -5.40 3.70 -10 -6 -5 -0.80 6.40 -10 6 -5 5.40 5.30 10 6 5 -0.10 7.30 -10 6 -5 -7.20 5.20 -11 -6 -5 0.60 5.60 -11 -6 -5 1.20 7.50 11 -6 5 1.20 3.70 -11 6 -5 1.50 5.70 -11 6 -5 -7.40 8.40 -12 -6 -5 4.20 6.20 -12 -6 -5 3.60 8.70 -12 6 -5 -11.40 19.00 -12 6 -5 2.50 6.40 -13 -6 -5 -2.90 6.80 -13 -6 -5 -4.50 9.50 -13 6 -5 -23.80 25.20 -13 6 -5 -3.70 6.80 -14 -6 -5 6.70 7.10 -14 -6 -5 2.30 10.00 -15 -6 -5 -17.30 6.70 -15 -6 -5 13.70 14.60 -16 -6 -5 0.30 6.10 -16 -6 -5 24.10 28.40 -16 -7 5 7.30 9.00 -15 -7 5 -3.40 8.80 -14 -7 5 -1.00 9.60 -13 -7 5 5.50 9.00 -12 -7 5 15.90 8.00 -11 -7 5 -3.40 6.40 -11 7 5 -8.80 5.00 -10 -7 5 5.30 5.80 -10 7 5 3.80 4.60 -9 -7 5 7.90 2.50 -9 -7 5 10.00 4.80 -9 7 5 5.90 3.70 -8 -7 5 16.30 2.90 -8 -7 5 24.40 8.10 -8 -7 5 21.20 4.70 -8 7 5 24.50 11.40 8 7 -5 14.00 3.30 -8 7 5 19.90 3.60 -7 -7 5 18.30 7.50 -7 -7 5 6.50 2.00 -7 -7 5 10.10 3.80 7 7 -5 10.70 3.20 -7 7 5 11.90 2.70 -7 7 5 6.30 8.90 -7 7 5 7.00 2.00 -7 7 5 0.50 10.20 -6 -7 5 97.39 12.00 -6 -7 5 107.39 15.10 -6 -7 5 106.69 11.40 -6 7 5 97.19 16.40 6 7 -5 113.59 12.40 -6 7 5 105.69 11.40 6 7 -5 73.29 14.40 -6 7 5 90.99 11.60 -6 7 5 118.79 17.60 -5 -7 5 124.69 18.90 -5 -7 5 150.08 16.40 5 7 -5 126.79 19.50 -5 7 5 139.29 16.20 5 7 -5 164.48 16.90 -5 7 5 149.19 21.50 -5 7 5 146.89 16.10 -5 7 5 134.89 21.80 -4 -7 5 63.39 10.00 4 7 -5 52.19 9.70 -4 7 5 63.29 7.00 -4 7 5 61.19 7.10 -4 7 5 61.59 11.70 -4 7 5 61.49 7.20 4 7 -5 54.59 8.00 -4 7 5 52.79 10.50 -3 -7 5 4157.08 470.75 -3 -7 5 4428.76 469.65 -3 7 5 4102.99 469.35 -3 7 5 4033.80 469.65 -3 7 5 4330.97 471.45 -3 7 5 4425.26 471.25 3 7 -5 4240.98 470.85 3 7 -5 4367.16 469.75 -2 -7 5 1996.10 220.78 -2 -7 5 1945.11 221.08 -2 -7 5 2084.89 222.28 -2 7 5 1983.20 220.78 2 7 -5 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12 4.30 3.90 -9 2 12 1.40 5.80 -8 -2 12 58.59 7.90 -8 -2 12 57.19 8.90 -8 2 12 62.89 9.00 -8 2 12 59.39 7.80 -7 -2 12 8.70 3.70 -7 -2 12 12.10 5.10 -7 2 12 2.10 4.40 -7 2 12 10.00 3.60 -6 -2 12 240.08 27.50 -6 -2 12 252.07 27.80 -6 2 12 177.78 35.10 -6 2 12 257.87 27.60 -6 2 12 249.48 27.50 -5 -2 12 1.40 3.50 -5 -2 12 -0.50 3.00 -5 2 12 -14.50 12.60 -5 2 12 1.30 3.10 5 2 -12 0.10 14.90 -5 2 12 -1.70 3.00 4 -2 -12 1930.01 214.18 -4 -2 12 1889.61 208.88 -4 -2 12 1950.20 208.98 -4 -2 12 1906.61 209.48 -4 -2 12 1989.30 213.38 4 2 -12 1876.31 213.78 -4 2 12 1929.61 208.98 -4 2 12 1734.93 212.78 -4 2 12 1836.02 209.48 -3 -2 12 26.50 4.20 -3 -2 12 29.70 6.10 3 -2 -12 34.90 14.70 -3 -2 12 21.80 12.60 -3 2 12 23.80 5.90 -3 2 12 27.60 4.30 -3 2 12 14.50 11.80 3 2 -12 17.60 13.50 -2 -2 12 1469.85 164.28 -2 -2 12 1504.05 165.08 -2 -2 12 1563.84 168.28 2 -2 -12 1461.65 168.68 -2 2 12 1582.64 165.18 -2 2 12 1434.06 167.88 -2 2 12 1455.25 164.28 2 2 -12 1438.36 168.48 -1 -2 12 42.40 5.10 1 -2 -12 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-0.3504 -0.0665 12 1 15 -5.4409 -0.0266 12 1 16 0.6409 0.0047 12 1 17 -2.5661 0.0195 12 1 18 -1.1518 -0.0439 12 1 19 0.6423 -0.0034 12 1 20 0.1561 0.0352 12 1 21 0.7834 -0.0230 12 2 12 0.9287 -0.0115 12 2 13 -1.2103 0.0148 12 2 14 0.2825 0.0025 12 2 15 -1.2155 0.0061 12 2 16 3.7919 -0.0069 12 2 17 2.1377 0.0238 12 2 18 2.2297 0.0025 12 2 19 2.5008 0.0065 12 2 20 0.7609 0.0068 12 2 21 0.2728 -0.0212 12 3 12 -2.4062 0.0245 12 3 13 0.9950 -0.0013 12 3 14 -0.6263 0.0065 12 3 15 -2.8194 -0.0170 12 3 16 1.6761 0.0052 12 3 17 -1.8275 0.0093 12 3 18 -0.8061 -0.0095 12 3 19 0.0150 -0.0257 12 3 20 -0.0081 -0.0017 12 3 21 0.1658 0.0189 12 4 12 -0.3442 -0.0056 12 4 13 -2.8926 -0.0296 12 4 14 0.9090 0.0131 12 4 15 -2.9177 0.0226 12 4 16 2.1246 -0.0439 12 4 17 0.1161 -0.0256 12 4 18 0.8906 0.0350 12 4 19 1.2187 0.0137 12 4 20 -0.0239 -0.0294 12 4 21 1.2024 -0.0333 12 5 12 -1.6032 -0.0012 12 5 13 1.7630 -0.0329 12 5 14 0.2501 0.0522 12 5 15 -1.7883 0.0198 12 5 16 1.0867 0.0048 12 5 17 -2.2739 -0.0203 12 5 18 1.9543 0.0190 12 5 19 -0.7305 -0.0002 12 5 20 0.1115 -0.0162 12 6 12 -0.0048 0.0229 12 6 13 -5.2303 -0.0108 12 6 14 2.2196 -0.0034 12 6 15 -4.0276 0.0394 12 6 16 1.5037 -0.0178 12 6 17 -1.8735 -0.0287 12 6 18 -0.0472 0.0138 12 6 19 -1.0490 0.0159 12 6 20 -0.7124 -0.0116 12 7 12 0.0988 -0.0209 12 7 13 -0.9973 -0.0173 12 7 14 1.8047 -0.0071 12 7 15 -5.0677 0.0188 12 7 16 -0.3371 0.0050 12 7 17 -3.9189 -0.0225 12 7 18 2.4274 -0.0179 12 7 19 -2.0292 0.0201 12 7 20 0.7540 -0.0008 12 8 12 2.1276 0.0200 12 8 13 -6.7815 0.0206 12 8 14 3.9225 -0.0275 12 8 15 -4.3468 0.0142 12 8 16 1.5298 0.0324 12 8 17 -1.6327 0.0061 12 8 18 -1.3732 -0.0277 12 8 19 -0.2281 -0.0107 12 8 20 -0.3979 0.0400 12 9 12 2.8577 0.0181 12 9 13 -3.1131 0.0369 12 9 14 2.4109 -0.0313 12 9 15 -6.3404 -0.0184 12 9 16 1.1016 0.0250 12 9 17 -2.6933 0.0117 12 9 18 1.1064 -0.0278 12 9 19 -1.8308 -0.0051 12 9 20 0.3425 0.0073 12 10 12 1.6881 -0.0220 12 10 13 -4.6333 0.0036 12 10 14 2.2789 -0.0118 12 10 15 -3.8259 -0.0352 12 10 16 -0.5958 0.0260 12 10 17 -1.5512 0.0154 12 10 18 -4.1972 -0.0244 12 10 19 1.4989 -0.0583 12 10 20 -1.3478 0.0321 12 11 12 3.4973 0.0376 12 11 13 -1.6255 0.0356 12 11 14 1.0885 -0.0156 12 11 15 -1.2207 -0.0326 12 11 16 2.7991 0.0137 12 11 17 0.7987 0.0251 12 11 18 0.0060 0.0010 12 11 19 -0.0422 -0.0166 12 11 20 -0.5628 -0.0056 12 12 12 -0.1497 -0.0292 12 12 13 -0.1565 0.0038 12 12 14 -0.5028 0.0309 12 12 15 -0.9220 -0.0022 12 12 16 -2.7131 -0.0150 12 12 17 -0.4288 -0.0029 12 12 18 -3.6950 0.0143 12 12 19 0.6801 -0.0478 12 12 20 -2.6169 -0.0272 12 13 12 1.8072 0.0123 12 13 13 -0.5283 -0.0109 12 13 14 1.2008 -0.0241 12 13 15 3.5531 -0.0038 12 13 16 0.7886 -0.0115 12 13 17 0.6636 0.0042 12 13 18 -0.8805 0.0078 12 13 19 -1.9652 0.0127 12 14 12 0.0864 -0.0056 12 14 13 -0.9714 -0.0071 12 14 14 0.2960 0.0120 12 14 15 0.8935 0.0377 12 14 16 -1.6336 -0.0199 12 14 17 0.6732 -0.0451 12 14 18 0.7311 0.0164 12 14 19 -1.9402 -0.0083 12 15 12 2.2100 0.0033 12 15 13 -1.1610 -0.0110 12 15 14 5.9651 -0.0070 12 15 15 2.5284 0.0132 12 15 16 0.2048 0.0109 12 15 17 -1.0806 0.0019 12 15 18 0.1010 0.0009 12 15 19 -4.7956 0.0240 12 16 12 3.4806 0.0170 12 16 13 -5.2076 -0.0343 12 16 14 3.5683 -0.0274 12 16 15 -1.3413 0.0138 12 16 16 0.2080 0.0235 12 16 17 -0.5365 -0.0263 12 16 18 0.0207 -0.0125 12 16 19 -2.8933 0.0076 12 17 12 1.9303 -0.0148 12 17 13 -1.2240 0.0071 12 17 14 7.8798 0.0123 12 17 15 0.2829 -0.0209 12 17 16 1.7527 0.0026 12 17 17 1.0397 0.0153 12 17 18 0.8619 -0.0188 12 17 19 -1.5589 -0.0144 12 18 12 5.8742 0.0186 12 18 13 -2.4826 -0.0130 12 18 14 4.1876 -0.0013 12 18 15 -1.4346 -0.0035 12 18 16 -0.2226 0.0365 12 18 17 0.5704 0.0678 12 18 18 -4.9427 -0.0064 12 19 12 0.4065 -0.0129 12 19 13 1.5230 0.0084 12 19 14 2.1002 0.0071 12 19 15 2.9196 -0.0183 12 19 16 -0.1755 -0.0158 12 19 17 4.2055 0.0193 12 19 18 -1.3782 -0.0119 12 20 12 2.1210 -0.0102 12 20 13 2.7473 0.0157 12 20 14 1.1043 0.0269 12 20 15 2.0642 -0.0120 12 20 16 -1.6392 -0.0255 12 20 17 3.5773 0.0651 12 20 18 -4.6801 0.0084 12 21 12 3.0429 0.0359 12 21 13 3.3335 0.0055 12 21 14 -2.3725 -0.0031 12 21 15 5.7809 0.0279 12 21 16 -2.5710 0.0338 12 21 17 4.7680 0.0128 12 22 12 -1.4906 -0.0158 12 22 13 2.0960 0.0271 12 22 14 1.0130 0.0179 12 22 15 3.2697 -0.0101 12 22 16 -0.6058 -0.0490 12 22 17 2.5747 -0.0192 12 23 12 4.4603 0.0362 12 23 13 0.0480 0.0014 12 23 14 -1.0342 -0.0190 12 23 15 1.7614 -0.0006 12 23 16 -0.9521 0.0603 12 23 17 4.0397 -0.0030 12 24 12 -1.6759 -0.0049 12 24 13 -0.0136 0.0176 12 24 14 3.5730 0.0105 12 24 15 0.9155 0.0023 12 24 16 1.6616 0.0058 12 25 12 1.1775 -0.0091 12 25 13 -0.8550 0.0096 12 25 14 2.3157 -0.0032 12 25 15 -2.3425 -0.0571 12 25 16 2.9189 0.0239 12 26 12 -3.9776 -0.0088 12 26 13 -1.1009 -0.0226 12 26 14 0.8841 0.0140 12 26 15 -2.4593 0.0029 12 27 12 0.7612 -0.0182 12 27 13 3.2644 0.0147 12 27 14 4.5327 0.0076 12 27 15 -0.0257 -0.0293 12 28 12 -4.0137 0.0030 12 28 13 -1.9627 -0.0189 12 28 14 -3.1171 0.0087 12 29 12 2.7768 -0.0005 12 29 13 3.8433 0.0256 12 29 14 3.3004 -0.0247 12 30 12 0.5517 0.0115 12 30 13 -1.0524 0.0303 12 31 12 2.3640 -0.0046 12 31 13 1.1438 0.0516 12 32 12 1.8304 0.0069 13 0 13 -0.8742 0.0035 13 0 15 -1.9766 -0.0356 13 0 17 -0.5518 -0.0047 13 0 19 -6.1950 -0.0167 13 1 13 0.8459 0.0011 13 1 14 5.0813 -0.0020 13 1 15 1.7299 0.0082 13 1 16 0.1158 0.0034 13 1 17 0.0469 -0.0239 13 1 18 -2.0037 -0.0339 13 1 19 0.8081 0.0093 13 2 13 -2.3034 -0.0300 13 2 14 -0.1335 -0.0249 13 2 15 -3.2198 0.0019 13 2 16 -1.7058 0.0028 13 2 17 -3.5104 -0.0245 13 2 18 -1.9863 0.0057 13 2 19 -6.3507 0.0043 13 3 13 -1.4697 0.0069 13 3 14 4.0526 -0.0118 13 3 15 0.6374 0.0015 13 3 16 2.5190 -0.0077 13 3 17 -1.2570 -0.0227 13 3 18 0.7906 -0.0483 13 3 19 1.2616 0.0010 13 4 13 -2.5895 -0.0283 13 4 14 4.8661 -0.0298 13 4 15 -2.9090 0.0239 13 4 16 0.4664 0.0096 13 4 17 -3.9053 -0.0091 13 4 18 -2.1998 -0.0077 13 4 19 -3.4150 0.0019 13 5 13 -5.5614 0.0179 13 5 14 1.4213 0.0084 13 5 15 -4.0505 -0.0326 13 5 16 0.8067 -0.0048 13 5 17 -2.4411 0.0167 13 5 18 -1.4489 -0.0197 13 5 19 -0.7089 -0.0327 13 6 13 -0.5978 -0.0112 13 6 14 7.0389 0.0088 13 6 15 -1.6560 -0.0029 13 6 16 1.0256 -0.0056 13 6 17 0.5023 0.0180 13 6 18 -2.5780 -0.0012 13 6 19 0.5858 -0.0092 13 7 13 -5.3540 0.0228 13 7 14 1.9167 0.0330 13 7 15 -4.5283 -0.0336 13 7 16 0.0441 -0.0093 13 7 17 -0.5711 0.0410 13 7 18 -3.3399 0.0096 13 7 19 -2.0469 -0.0328 13 8 13 1.4759 0.0091 13 8 14 2.3710 0.0325 13 8 15 -1.4190 -0.0145 13 8 16 -1.9117 -0.0197 13 8 17 1.8838 0.0221 13 8 18 -4.3305 0.0161 13 9 13 -3.6233 -0.0006 13 9 14 2.6450 0.0140 13 9 15 -0.8579 0.0069 13 9 16 -0.4372 -0.0208 13 9 17 0.5841 0.0166 13 9 18 -2.5030 0.0004 13 10 13 3.4623 0.0125 13 10 14 -3.8353 0.0107 13 10 15 3.3165 -0.0061 13 10 16 -3.4547 0.0054 13 10 17 3.2433 -0.0039 13 10 18 -3.5251 0.0171 13 11 13 -3.2537 -0.0109 13 11 14 0.8875 -0.0154 13 11 15 1.4420 0.0241 13 11 16 -4.5171 0.0020 13 11 17 -2.0049 -0.0030 13 11 18 -3.1708 -0.0231 13 12 13 0.6930 -0.0114 13 12 14 -4.0727 -0.0181 13 12 15 7.6896 -0.0092 13 12 16 -0.9687 0.0298 13 12 17 4.8906 -0.0187 13 12 18 0.0937 -0.0069 13 13 13 -4.8340 0.0237 13 13 14 1.6984 -0.0142 13 13 15 -2.3602 -0.0071 13 13 16 -4.6331 0.0177 13 13 17 -4.0835 0.0279 13 13 18 -2.2372 -0.0237 13 14 13 -3.9764 -0.0250 13 14 14 1.9605 -0.0089 13 14 15 4.3971 -0.0058 13 14 16 3.3505 0.0114 13 14 17 2.5449 -0.0034 13 15 13 -4.1380 0.0401 13 15 14 2.3260 0.0088 13 15 15 -7.3534 -0.0357 13 15 16 0.3029 -0.0141 13 15 17 -2.5388 0.0413 13 16 13 -0.0532 -0.0001 13 16 14 3.2324 0.0175 13 16 15 -0.0039 0.0114 13 16 16 4.3962 -0.0109 13 16 17 -0.1684 0.0057 13 17 13 1.1274 -0.0031 13 17 14 -2.1891 0.0209 13 17 15 -4.8946 -0.0225 13 17 16 2.4403 -0.0453 13 17 17 -0.3424 -0.0001 13 18 13 7.7734 0.0300 13 18 14 -1.6255 0.0109 13 18 15 0.6439 0.0139 13 18 16 1.8803 -0.0017 13 19 13 2.5409 -0.0250 13 19 14 -6.7140 0.0277 13 19 15 -0.0746 0.0060 13 19 16 0.4050 -0.0148 13 20 13 6.3412 0.0203 13 20 14 -2.0827 -0.0169 13 20 15 2.6796 -0.0188 13 20 16 0.6936 0.0088 13 21 13 -0.7056 0.0098 13 21 14 -5.2840 0.0393 13 21 15 0.0779 0.0090 13 22 13 -1.5451 0.0062 13 22 14 0.6352 -0.0050 13 22 15 1.5342 -0.0250 13 23 13 -0.3490 0.0206 13 23 14 -1.4504 0.0176 13 23 15 -0.3107 -0.0065 13 24 13 -3.0042 0.0132 13 24 14 0.3361 0.0224 13 25 13 1.9831 -0.0016 13 25 14 -1.2034 -0.0049 13 26 13 0.4301 0.0028 13 27 13 1.7755 -0.0115 14 0 14 0.4389 -0.0431 14 0 16 1.0471 0.0100 14 1 14 1.5882 -0.0306 14 1 15 0.3916 -0.0020 14 1 16 0.7919 0.0066 14 1 17 -4.3690 -0.0017 14 2 14 0.6383 -0.0095 14 2 15 -1.4126 0.0153 14 2 16 0.4307 0.0066 14 2 17 2.0395 -0.0216 14 3 14 3.7200 -0.0060 14 3 15 -0.8425 0.0052 14 3 16 1.9063 0.0089 14 3 17 -2.5219 -0.0101 14 4 14 4.8630 0.0170 14 4 15 -0.6506 0.0206 14 4 16 1.7094 -0.0062 14 4 17 3.2902 -0.0185 14 5 14 2.8595 0.0248 14 5 15 -5.6738 0.0270 14 5 16 0.2328 -0.0198 14 5 17 -3.0041 -0.0216 14 6 14 8.4898 -0.0135 14 6 15 2.8217 0.0088 14 6 16 4.3569 -0.0017 14 6 17 4.2385 -0.0209 14 7 14 1.0277 0.0286 14 7 15 -6.9938 0.0239 14 7 16 -2.5138 -0.0164 14 7 17 -4.0070 -0.0190 14 8 14 3.1888 -0.0376 14 8 15 4.4264 -0.0268 14 8 16 3.9061 0.0171 14 9 14 0.8157 -0.0062 14 9 15 -4.2794 -0.0163 14 9 16 -2.0859 -0.0002 14 10 14 -1.3490 -0.0037 14 10 15 3.3187 -0.0471 14 10 16 2.8286 0.0176 14 11 14 1.5981 -0.0330 14 11 15 -5.4182 -0.0292 14 11 16 0.3091 0.0021 14 12 14 2.6120 0.0254 14 12 15 1.6742 -0.0399 14 12 16 2.8194 -0.0040 14 13 14 3.8755 -0.0126 14 13 15 -8.0573 0.0136 14 13 16 2.9147 0.0096 14 14 14 6.8308 0.0121 14 14 15 0.1594 -0.0135 14 15 14 4.7227 0.0108 14 15 15 -6.0102 0.0373 14 16 14 5.2076 -0.0059 14 16 15 0.9127 0.0196 14 17 14 1.2819 -0.0011 14 18 14 0.8087 -0.0126 14 19 14 -2.0045 -0.0160 15 0 15 -2.4830 -0.0283 15 1 15 -1.5496 0.0208 15 2 15 -3.0914 0.0235 0 0 0 0.0 0.0 ; _shelx_fab_checksum 82877 _olex2_submission_special_instructions 'No special instructions were received' _site XU loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 Cu1 Cu 0.4899(10) 0.4797(2) 0.2808(5) 0.124(2) Uani 0.541(3) 1 d D U P A 1 Cu1A Cu 0.5071(12) 0.4818(3) 0.2775(6) 0.129(2) Uani 0.459(3) 1 d D U P A 2 Cu2 Cu 0.4251(5) 0.98393(12) 0.7616(3) 0.147(2) Uani 0.541(3) 1 d D U P A 1 Cu2A Cu 0.4784(4) 0.98211(12) 0.7697(3) 0.1026(16) Uani 0.459(3) 1 d D U P A 2 O1 O 1.0260(3) 0.78484(8) 0.62426(15) 0.0528(9) Uani 1 1 d D U . . . O2 O 0.4477(3) 0.78309(8) 0.35772(15) 0.0533(9) Uani 1 1 d . U . . . O3 O 0.4821(3) 0.67869(8) 0.66177(15) 0.0548(9) Uani 1 1 d . U . . . O4 O 0.9838(3) 0.67338(8) 0.32530(16) 0.0583(10) Uani 1 1 d . U . . . O5 O 0.7754(3) 0.78251(9) 0.26686(15) 0.0552(9) Uani 1 1 d . U . . . O6 O 0.5964(3) 0.66890(9) 0.27604(16) 0.0639(10) Uani 1 1 d . U . . . O7 O 0.8647(3) 0.67230(9) 0.70608(16) 0.0635(10) Uani 1 1 d . U . . . O8 O 0.6953(3) 0.78813(9) 0.71476(16) 0.0601(10) Uani 1 1 d . U . . . O11 O 0.4272(11) 0.5058(4) 0.1802(8) 0.198(5) Uani 0.541(3) 1 d D U P A 1 O11A O 0.3916(17) 0.9571(6) 0.8349(12) 0.170(4) Uani 0.459(3) 1 d D U P A 2 O12 O 0.5723(12) 0.5013(3) 0.2249(7) 0.163(3) Uani 0.541(3) 1 d D U P A 1 O13 O 0.2824(16) 0.4725(4) 0.3183(8) 0.215(6) Uani 0.541(3) 1 d D U P A 1 O14 O 0.4209(14) 0.4537(4) 0.3632(8) 0.166(4) Uani 0.541(3) 1 d D U P A 1 O15 O 0.4479(13) 0.9588(4) 0.8382(9) 0.157(4) Uani 0.541(3) 1 d D U P A 1 O15A O 0.2691(19) 0.9853(5) 0.8142(12) 0.209(6) Uani 0.459(3) 1 d D U P A 2 O16 O 0.2993(16) 0.9694(4) 0.8094(9) 0.185(4) Uani 0.541(3) 1 d D U P A 1 O17 O 0.6389(11) 1.0305(4) 0.7045(9) 0.237(5) Uani 0.541(3) 1 d D U P A 1 O18 O 0.4939(9) 1.0073(2) 0.6972(5) 0.120(3) Uani 0.541(3) 1 d D U P A 1 O18A O 0.5485(13) 1.0000(3) 0.7241(6) 0.144(3) Uani 0.459(3) 1 d D U P A 2 O19A O 0.6170(9) 0.9696(3) 0.7967(5) 0.118(3) Uani 0.459(3) 1 d D U P A 2 O21A O 0.6082(10) 0.4661(3) 0.3316(6) 0.141(3) Uani 0.459(3) 1 d D U P A 2 O23A O 0.4481(11) 0.4578(5) 0.3410(8) 0.155(3) Uani 0.459(3) 1 d D U P A 2 O24A O 0.4969(15) 0.5037(4) 0.2061(8) 0.158(3) Uani 0.459(3) 1 d D U P A 2 O25A O 0.5195(18) 0.5321(5) 0.1251(8) 0.235(6) Uani 0.459(3) 1 d D U P A 2 N1 N 1.0139(6) 0.94049(13) 0.2678(3) 0.0967(18) Uani 1 1 d . U . . . N2 N 0.4748(6) 0.52128(14) 0.3240(3) 0.110(2) Uani 1 1 d D U . . . N3 N 0.4390(7) 0.94368(15) 0.7165(3) 0.124(2) Uani 1 1 d D U . . . N4 N 1.0485(7) 0.52279(16) 0.6845(3) 0.120(2) Uani 1 1 d D U . . . C1 C 0.3790(3) 0.73626(11) 0.57403(19) 0.0381(11) Uani 1 1 d . U . . . C1A C 0.255(2) 0.9443(7) 0.8846(15) 0.194(7) Uani 0.459(3) 1 d D U P A 2 H1AA H 0.248192 0.923686 0.864128 0.292 Uiso 0.459(3) 1 calc R U P A 2 H1AB H 0.190301 0.953314 0.890894 0.292 Uiso 0.459(3) 1 calc R U P A 2 H1AC H 0.289063 0.941043 0.922512 0.292 Uiso 0.459(3) 1 calc R U P A 2 C1B C 0.7133(17) 1.0097(6) 0.7589(13) 0.203(7) Uani 0.459(3) 1 d D U P A 2 H1BA H 0.698707 1.032755 0.759373 0.304 Uiso 0.459(3) 1 d R U P A 2 H1BB H 0.749797 1.004595 0.723873 0.304 Uiso 0.459(3) 1 d R U P A 2 H1BC H 0.752367 1.004075 0.794113 0.304 Uiso 0.459(3) 1 d R U P A 2 C1C C 0.530(2) 0.4498(5) 0.4247(9) 0.199(7) Uani 0.459(3) 1 d D U P A 2 H1CA H 0.553129 0.427668 0.429993 0.299 Uiso 0.459(3) 1 d R U P A 2 H1CB H 0.463229 0.451478 0.438073 0.299 Uiso 0.459(3) 1 d R U P A 2 H1CC H 0.572259 0.464368 0.447533 0.299 Uiso 0.459(3) 1 d R U P A 2 C1D C 0.6517(18) 0.5219(7) 0.1875(13) 0.201(6) Uani 0.459(3) 1 d D U P A 2 H1DA H 0.687649 0.527065 0.152291 0.302 Uiso 0.459(3) 1 d R U P A 2 H1DB H 0.662689 0.538805 0.216931 0.302 Uiso 0.459(3) 1 d R U P A 2 H1DC H 0.674269 0.501325 0.203501 0.302 Uiso 0.459(3) 1 d R U P A 2 C1E C 0.307(2) 0.9651(8) 0.8511(13) 0.175(4) Uani 0.459(3) 1 d D U P A 2 C1F C 0.6173(12) 0.9905(4) 0.7580(7) 0.143(3) Uani 0.459(3) 1 d D U P A 2 C1G C 0.5341(13) 0.4592(4) 0.3605(7) 0.160(4) Uani 0.459(3) 1 d D U P A 2 C1H C 0.5485(14) 0.5195(4) 0.1723(8) 0.184(4) Uani 0.459(3) 1 d D U P A 2 C1I C 0.5281(12) 0.5639(4) 0.3866(8) 0.097(3) Uani 0.459(3) 1 d D U P A 2 H1I H 0.578432 0.573471 0.410229 0.117 Uiso 0.459(3) 1 calc R U P A 2 C2 C 1.0891(3) 0.73166(11) 0.40972(19) 0.0387(11) Uani 1 1 d . U . . . C3 C 0.3584(3) 0.72999(11) 0.45059(19) 0.0374(10) Uani 1 1 d . U . . . C4 C 1.1117(3) 0.72816(11) 0.53338(19) 0.0384(10) Uani 1 1 d . U . . . C5 C 1.1049(3) 0.75709(11) 0.5036(2) 0.0404(11) Uani 1 1 d . U . . . H5 H 1.107833 0.776340 0.525937 0.049 Uiso 1 1 calc R U . . . C6 C 1.1025(3) 0.69977(11) 0.49988(19) 0.0379(10) Uani 1 1 d . U . . . C7 C 1.0928(3) 0.70247(11) 0.43957(19) 0.0393(11) Uani 1 1 d . U . . . H7 H 1.088314 0.683293 0.417103 0.047 Uiso 1 1 calc R U . . . C8 C 0.3848(3) 0.70685(11) 0.54682(19) 0.0390(11) Uani 1 1 d . U . . . H8 H 0.396257 0.688336 0.570382 0.047 Uiso 1 1 calc R U . . . C9 C 1.0787(4) 0.73142(12) 0.34361(19) 0.0422(11) Uani 1 1 d . U . . . H9A H 1.108908 0.751136 0.328200 0.051 Uiso 1 1 calc R U . . . H9B H 1.115062 0.712830 0.328448 0.051 Uiso 1 1 calc R U . . . C10 C 1.1245(3) 0.72808(11) 0.59998(19) 0.0394(11) Uani 1 1 d . U . . . H10A H 1.162134 0.708764 0.611875 0.047 Uiso 1 1 calc R U . . . H10B H 1.163444 0.747089 0.611970 0.047 Uiso 1 1 calc R U . . . C11 C 0.3747(4) 0.70307(11) 0.4856(2) 0.0405(11) Uani 1 1 d . U . . . C12 C 0.3901(4) 0.73747(12) 0.64079(19) 0.0428(11) Uani 1 1 d . U . . . H12A H 0.362226 0.757890 0.654759 0.051 Uiso 1 1 calc R U . . . H12B H 0.351951 0.719710 0.657495 0.051 Uiso 1 1 calc R U . . . C13 C 0.9753(4) 0.72959(11) 0.32062(19) 0.0426(11) Uani 1 1 d . U . . . C14 C 0.4929(4) 0.73493(12) 0.66335(19) 0.0424(11) Uani 1 1 d . U . . . C15 C 0.4393(4) 0.72690(11) 0.35106(19) 0.0404(11) Uani 1 1 d . U . . . C16 C 0.7863(4) 0.72635(13) 0.26993(19) 0.0447(11) Uani 1 1 d . U . . . C17 C 0.3671(4) 0.76387(11) 0.53890(19) 0.0398(11) Uani 1 1 d . U . . . C18 C 0.4863(4) 0.75511(12) 0.3365(2) 0.0435(11) Uani 1 1 d . U . . . C19 C 0.5374(4) 0.70530(12) 0.6742(2) 0.0464(12) Uani 1 1 d . U . . . C20 C 0.9298(4) 0.69980(12) 0.3099(2) 0.0474(12) Uani 1 1 d . U . . . C21 C 0.9237(4) 0.75737(12) 0.30718(19) 0.0428(11) Uani 1 1 d . U . . . H21 H 0.952841 0.777665 0.314964 0.051 Uiso 1 1 calc R U . . . C22 C 0.6022(4) 0.72487(13) 0.2806(2) 0.0463(12) Uani 1 1 d . U . . . C23 C 0.5461(4) 0.76297(12) 0.6756(2) 0.0433(11) Uani 1 1 d . U . . . H23 H 0.517518 0.783316 0.667528 0.052 Uiso 1 1 calc R U . . . C24 C 0.9083(4) 0.70018(13) 0.6855(2) 0.0482(12) Uani 1 1 d . U . . . C25 C 0.3450(4) 0.72821(11) 0.38442(19) 0.0422(11) Uani 1 1 d . U . . . H25A H 0.307222 0.747172 0.370811 0.051 Uiso 1 1 calc R U . . . H25B H 0.305999 0.708890 0.374337 0.051 Uiso 1 1 calc R U . . . C26 C 0.8653(4) 0.72867(13) 0.7014(2) 0.0470(12) Uani 1 1 d . U . . . C27 C 0.8303(4) 0.75600(12) 0.2826(2) 0.0454(12) Uani 1 1 d . U . . . C28 C 1.0941(4) 0.75957(11) 0.4434(2) 0.0415(11) Uani 1 1 d . U . . . C29 C 0.9026(4) 0.75695(13) 0.6804(2) 0.0456(12) Uani 1 1 d . U . . . H29 H 0.872151 0.776701 0.689669 0.055 Uiso 1 1 calc R U . . . C30 C 0.9909(4) 0.69999(12) 0.6526(2) 0.0451(12) Uani 1 1 d . U . . . H30 H 1.020359 0.680075 0.643341 0.054 Uiso 1 1 calc R U . . . C31 C 0.6836(4) 0.73155(13) 0.7128(2) 0.0495(12) Uani 1 1 d . U . . . C32 C 0.5568(4) 0.69686(12) 0.2969(2) 0.0489(12) Uani 1 1 d . U . . . C33 C 0.9842(4) 0.75703(11) 0.6458(2) 0.0466(12) Uani 1 1 d D U . . . C34 C 1.0318(4) 0.72840(11) 0.63267(19) 0.0406(11) Uani 1 1 d . U . . . C35 C 1.1017(4) 0.66750(11) 0.5272(2) 0.0420(11) Uani 1 1 d . U . . . C36 C 0.6867(4) 0.72504(13) 0.2394(2) 0.0503(13) Uani 1 1 d . U . . . H36A H 0.682950 0.705471 0.214835 0.060 Uiso 1 1 calc R U . . . H36B H 0.679743 0.743787 0.212961 0.060 Uiso 1 1 calc R U . . . C37 C 0.3565(4) 0.75990(11) 0.47734(19) 0.0418(11) Uani 1 1 d . U . . . H37 H 0.347850 0.778416 0.453421 0.050 Uiso 1 1 calc R U . . . C38 C 1.0833(4) 0.79221(11) 0.4166(2) 0.0467(12) Uani 1 1 d . U . . . C39 C 0.8373(4) 0.69858(13) 0.2842(2) 0.0476(12) Uani 1 1 d . U . . . H39 H 0.808209 0.678311 0.276150 0.057 Uiso 1 1 calc R U . . . C40 C 1.1767(4) 0.65559(11) 0.5633(2) 0.0486(12) Uani 1 1 d . U . . . H40 H 1.234668 0.667800 0.568613 0.058 Uiso 1 1 calc R U . . . C41 C 0.5658(4) 0.75413(12) 0.3010(2) 0.0475(12) Uani 1 1 d . U . . . H41 H 0.596429 0.773612 0.290275 0.057 Uiso 1 1 calc R U . . . C42 C 0.6317(4) 0.70416(13) 0.6987(2) 0.0481(12) Uani 1 1 d . U . . . H42 H 0.661063 0.683835 0.705963 0.058 Uiso 1 1 calc R U . . . C43 C 0.3875(4) 0.66983(11) 0.4618(2) 0.0428(11) Uani 1 1 d . U . . . C44 C 0.3719(4) 0.79686(11) 0.5637(2) 0.0444(11) Uani 1 1 d . U . . . C45 C 0.4747(4) 0.69777(12) 0.3309(2) 0.0453(12) Uani 1 1 d . U . . . H45 H 0.442607 0.678362 0.340529 0.054 Uiso 1 1 calc R U . . . C46 C 0.6404(4) 0.76134(13) 0.6996(2) 0.0507(12) Uani 1 1 d . U . . . C47 C 0.3147(4) 0.65496(12) 0.4283(2) 0.0499(13) Uani 1 1 d . U . . . H47 H 0.254181 0.665524 0.421405 0.060 Uiso 1 1 calc R U . . . C48 C 0.7816(4) 0.72962(14) 0.7426(2) 0.0529(13) Uani 1 1 d . U . . . H48A H 0.784138 0.710109 0.767393 0.064 Uiso 1 1 calc R U . . . H48B H 0.790018 0.748397 0.768872 0.064 Uiso 1 1 calc R U . . . C49 C 1.0110(4) 0.61874(12) 0.5454(2) 0.0573(14) Uani 1 1 d . U . . . H49 H 0.954667 0.606000 0.537726 0.069 Uiso 1 1 calc R U . . . C50 C 1.0547(5) 0.85230(12) 0.3627(2) 0.0567(13) Uani 1 1 d . U . . . C51 C 1.1496(4) 0.80443(12) 0.3774(2) 0.0516(13) Uani 1 1 d . U . . . H51 H 1.205379 0.792111 0.368526 0.062 Uiso 1 1 calc R U . . . C52 C 1.0037(4) 0.81126(12) 0.4294(2) 0.0537(13) Uani 1 1 d . U . . . H52 H 0.958395 0.803778 0.456829 0.064 Uiso 1 1 calc R U . . . C53 C 1.0210(4) 0.64805(12) 0.5177(2) 0.0542(13) Uani 1 1 d . U . . . H53 H 0.970635 0.655103 0.491260 0.065 Uiso 1 1 calc R U . . . C54 C 1.0830(5) 0.60802(12) 0.5844(2) 0.0629(14) Uani 1 1 d . U . . . C55 C 0.9890(4) 0.84114(12) 0.4028(2) 0.0579(14) Uani 1 1 d . U . . . H55 H 0.934213 0.853788 0.412278 0.069 Uiso 1 1 calc R U . . . C56 C 0.3058(4) 0.80831(12) 0.6028(2) 0.0530(13) Uani 1 1 d . U . . . H56 H 0.251191 0.795435 0.611737 0.064 Uiso 1 1 calc R U . . . C57 C 0.3298(4) 0.62450(13) 0.4044(2) 0.0578(14) Uani 1 1 d . U . . . H57 H 0.279545 0.614616 0.381215 0.069 Uiso 1 1 calc R U . . . C58 C 0.3165(5) 0.83792(12) 0.6293(2) 0.0578(14) Uani 1 1 d . U . . . H58 H 0.269473 0.845063 0.656003 0.069 Uiso 1 1 calc R U . . . C59 C 0.9777(4) 0.81445(13) 0.6353(3) 0.0622(15) Uani 1 1 d . U . . . H59A H 0.979802 0.819214 0.677840 0.075 Uiso 1 1 calc R U . . . H59B H 0.908739 0.813248 0.621515 0.075 Uiso 1 1 calc R U . . . C60 C 0.4620(5) 0.84660(12) 0.5772(2) 0.0623(15) Uani 1 1 d . U . . . H60 H 0.515656 0.859768 0.567762 0.075 Uiso 1 1 calc R U . . . C61 C 1.1361(4) 0.83408(12) 0.3514(2) 0.0562(14) Uani 1 1 d . U . . . H61 H 1.183174 0.842046 0.325431 0.067 Uiso 1 1 calc R U . . . C62 C 0.4174(5) 0.60857(12) 0.4144(2) 0.0598(14) Uani 1 1 d . U . . . C63 C 0.4499(4) 0.81667(12) 0.5510(2) 0.0562(14) Uani 1 1 d . U . . . H63 H 0.496038 0.809571 0.523665 0.067 Uiso 1 1 calc R U . . . C64 C 0.4881(5) 0.62318(13) 0.4499(2) 0.0626(15) Uani 1 1 d . U . . . H64 H 0.547990 0.612466 0.458130 0.075 Uiso 1 1 calc R U . . . C65 C 0.4722(4) 0.65310(12) 0.4732(2) 0.0543(13) Uani 1 1 d . U . . . H65 H 0.521285 0.662493 0.497991 0.065 Uiso 1 1 calc R U . . . C66 C 0.3946(5) 0.85718(13) 0.6176(2) 0.0623(14) Uani 1 1 d . U . . . C67 C 0.8134(4) 0.81335(13) 0.2766(3) 0.0603(15) Uani 1 1 d . U . . . H67A H 0.877014 0.815594 0.257831 0.072 Uiso 1 1 calc R U . . . H67B H 0.822802 0.817427 0.319202 0.072 Uiso 1 1 calc R U . . . C68 C 1.1691(4) 0.62663(12) 0.5915(2) 0.0575(14) Uani 1 1 d . U . . . H68 H 1.221589 0.619020 0.615840 0.069 Uiso 1 1 calc R U . . . C69 C 0.6519(5) 0.81910(13) 0.7076(3) 0.0662(16) Uani 1 1 d . U . . . H69A H 0.590734 0.820576 0.729177 0.079 Uiso 1 1 calc R U . . . H69B H 0.637761 0.823798 0.665595 0.079 Uiso 1 1 calc R U . . . C70 C 1.0389(5) 0.88317(13) 0.3314(3) 0.0665(15) Uani 1 1 d . U . . . C71 C 0.4921(5) 0.81275(13) 0.3411(3) 0.0656(16) Uani 1 1 d . U . . . H71A H 0.488956 0.815315 0.297917 0.079 Uiso 1 1 calc R U . . . H71B H 0.561152 0.813349 0.354774 0.079 Uiso 1 1 calc R U . . . C72 C 0.4095(6) 0.88805(13) 0.6492(3) 0.0783(17) Uani 1 1 d . U . . . C73 C 0.9442(5) 0.64221(13) 0.3138(3) 0.0709(16) Uani 1 1 d . U . . . H73A H 0.932838 0.638959 0.271117 0.085 Uiso 1 1 calc R U . . . H73B H 0.881708 0.639493 0.333626 0.085 Uiso 1 1 calc R U . . . C74 C 0.5244(5) 0.64795(13) 0.6683(3) 0.0732(17) Uani 1 1 d . U . . . H74A H 0.542790 0.643925 0.710000 0.088 Uiso 1 1 calc R U . . . H74B H 0.583703 0.646402 0.644910 0.088 Uiso 1 1 calc R U . . . C75 C 0.5536(6) 0.63949(14) 0.2907(3) 0.0841(19) Uani 1 1 d . U . . . H75A H 0.485669 0.638472 0.275057 0.101 Uiso 1 1 calc R U . . . H75B H 0.553515 0.636774 0.333815 0.101 Uiso 1 1 calc R U . . . C76 C 1.0710(6) 0.57837(14) 0.6193(3) 0.0812(17) Uani 1 1 d D U . . . C77 C 0.9042(6) 0.64233(14) 0.6901(3) 0.0821(19) Uani 1 1 d . U . . . H77A H 0.972111 0.640263 0.705502 0.099 Uiso 1 1 calc R U . . . H77B H 0.903567 0.639975 0.646910 0.099 Uiso 1 1 calc R U . . . C78 C 0.7409(5) 0.83657(15) 0.2500(3) 0.082(2) Uani 1 1 d . U . . . H78A H 0.732698 0.832329 0.207854 0.123 Uiso 1 1 calc R U . . . H78B H 0.764482 0.858559 0.256055 0.123 Uiso 1 1 calc R U . . . H78C H 0.678299 0.833961 0.268799 0.123 Uiso 1 1 calc R U . . . C79 C 0.9488(6) 0.89517(14) 0.3184(3) 0.0802(18) Uani 1 1 d . U . . . H79 H 0.892903 0.883756 0.330196 0.096 Uiso 1 1 calc R U . . . C80 C 0.4505(5) 0.62388(15) 0.6471(3) 0.088(2) Uani 1 1 d . U . . . H80A H 0.436005 0.627230 0.605178 0.131 Uiso 1 1 calc R U . . . H80B H 0.390760 0.626499 0.668976 0.131 Uiso 1 1 calc R U . . . H80C H 0.476186 0.602171 0.653342 0.131 Uiso 1 1 calc R U . . . C81 C 0.7278(5) 0.84185(16) 0.7330(3) 0.096(2) Uani 1 1 d . U . . . H81A H 0.783770 0.842396 0.707474 0.144 Uiso 1 1 calc R U . . . H81B H 0.748849 0.834499 0.772198 0.144 Uiso 1 1 calc R U . . . H81C H 0.699869 0.863426 0.735717 0.144 Uiso 1 1 calc R U . . . C82 C 0.4354(6) 0.57798(15) 0.3843(3) 0.0804(17) Uani 1 1 d D U . . . C83 C 1.0298(5) 0.84014(15) 0.6024(3) 0.086(2) Uani 1 1 d . U . . . H83A H 1.036641 0.833461 0.561554 0.128 Uiso 1 1 calc R U . . . H83B H 1.094468 0.843586 0.620753 0.128 Uiso 1 1 calc R U . . . H83C H 0.992437 0.860142 0.603595 0.128 Uiso 1 1 calc R U . . . C84 C 1.0200(6) 0.61842(15) 0.3381(4) 0.094(2) Uani 1 1 d . U . . . H84A H 1.077561 0.619002 0.313930 0.141 Uiso 1 1 calc R U . . . H84B H 0.992384 0.596734 0.337475 0.141 Uiso 1 1 calc R U . . . H84C H 1.038540 0.624287 0.378611 0.141 Uiso 1 1 calc R U . . . C85 C 0.9373(6) 0.92407(15) 0.2878(3) 0.091(2) Uani 1 1 d . U . . . H85 H 0.873601 0.932391 0.280907 0.109 Uiso 1 1 calc R U . . . C86 C 1.1183(6) 0.90158(15) 0.3127(3) 0.0881(19) Uani 1 1 d . U . . . H86 H 1.183100 0.894919 0.321743 0.106 Uiso 1 1 calc R U . . . C87 C 0.4999(7) 0.89974(16) 0.6619(3) 0.104(2) Uani 1 1 d . U . . . H87 H 0.555025 0.888767 0.647785 0.125 Uiso 1 1 calc R U . . . C88 C 0.3316(7) 0.90470(15) 0.6699(3) 0.100(2) Uani 1 1 d . U . . . H88 H 0.266538 0.897829 0.662224 0.119 Uiso 1 1 calc R U . . . C89 C 0.4348(6) 0.83919(15) 0.3703(3) 0.091(2) Uani 1 1 d . U . . . H89A H 0.367379 0.838943 0.354859 0.136 Uiso 1 1 calc R U . . . H89B H 0.464328 0.860034 0.361947 0.136 Uiso 1 1 calc R U . . . H89C H 0.435589 0.835644 0.412783 0.136 Uiso 1 1 calc R U . . . C90 C 1.1007(7) 0.92943(17) 0.2810(4) 0.100(2) Uani 1 1 d . U . . . H90 H 1.155126 0.941220 0.268093 0.120 Uiso 1 1 calc R U . . . C91 C 0.3536(9) 0.93330(19) 0.7040(4) 0.122(3) Uani 1 1 d . U . . . H91 H 0.300273 0.945209 0.718155 0.146 Uiso 1 1 calc R U . . . C92 C 0.6150(7) 0.61354(16) 0.2629(4) 0.119(3) Uani 1 1 d . U . . . H92A H 0.609607 0.615365 0.220096 0.178 Uiso 1 1 calc R U . . . H92B H 0.591789 0.592370 0.274952 0.178 Uiso 1 1 calc R U . . . H92C H 0.683208 0.616160 0.275930 0.178 Uiso 1 1 calc R U . . . C93 C 0.8397(7) 0.61717(17) 0.7174(4) 0.118(3) Uani 1 1 d . U . . . H93A H 0.772657 0.619826 0.702238 0.177 Uiso 1 1 calc R U . . . H93B H 0.841679 0.619743 0.760141 0.177 Uiso 1 1 calc R U . . . H93C H 0.863136 0.595712 0.707337 0.177 Uiso 1 1 calc R U . . . C94 C 0.5138(8) 0.92777(18) 0.6957(4) 0.120(3) Uani 1 1 d . U . . . H94 H 0.577969 0.935415 0.703670 0.144 Uiso 1 1 calc R U . . . C95 C 0.3954(13) 0.5727(3) 0.3267(6) 0.095(3) Uani 0.541(3) 1 d D U P A 1 H95 H 0.354401 0.588270 0.308231 0.114 Uiso 0.541(3) 1 calc R U P A 1 C95A C 0.3749(15) 0.5665(4) 0.3386(8) 0.099(3) Uani 0.459(3) 1 d D U P A 2 H95A H 0.318846 0.578514 0.326746 0.119 Uiso 0.459(3) 1 calc R U P A 2 C96 C 0.4172(12) 0.5448(3) 0.2987(7) 0.102(3) Uani 0.541(3) 1 d D U P A 1 H96 H 0.391469 0.541463 0.259963 0.123 Uiso 0.541(3) 1 calc R U P A 1 C96A C 0.3946(14) 0.5385(4) 0.3109(9) 0.106(3) Uani 0.459(3) 1 d D U P A 2 H96A H 0.350127 0.530930 0.281290 0.128 Uiso 0.459(3) 1 calc R U P A 2 C97 C 1.0201(12) 0.5517(3) 0.5968(6) 0.093(3) Uani 0.541(3) 1 d D U P A 1 H97 H 0.988678 0.552705 0.559133 0.111 Uiso 0.541(3) 1 calc R U P A 1 C97A C 0.9925(13) 0.5589(4) 0.6185(8) 0.101(3) Uani 0.459(3) 1 d D U P A 2 H97A H 0.937970 0.566112 0.595463 0.121 Uiso 0.459(3) 1 calc R U P A 2 C98 C 1.0973(14) 0.5774(4) 0.6765(6) 0.102(3) Uani 0.541(3) 1 d D U P A 1 H98 H 1.126590 0.595743 0.694584 0.122 Uiso 0.541(3) 1 calc R U P A 1 C98A C 1.1237(17) 0.5731(4) 0.6693(7) 0.105(3) Uani 0.459(3) 1 d D U P A 2 H98A H 1.164457 0.589576 0.685012 0.126 Uiso 0.459(3) 1 calc R U P A 2 C99 C 1.0816(13) 0.5492(3) 0.7105(7) 0.107(3) Uani 0.541(3) 1 d D U P A 1 H99 H 1.095025 0.549327 0.751607 0.129 Uiso 0.541(3) 1 calc R U P A 1 C99A C 1.1186(15) 0.5424(4) 0.6992(8) 0.115(3) Uani 0.459(3) 1 d D U P A 2 H99A H 1.165555 0.536852 0.729016 0.138 Uiso 0.459(3) 1 calc R U P A 2 C100 C 1.0160(13) 0.5249(3) 0.6287(6) 0.106(3) Uani 0.541(3) 1 d D U P A 1 H100 H 0.988485 0.506256 0.610811 0.128 Uiso 0.541(3) 1 calc R U P A 1 C101 C 0.5027(13) 0.5258(3) 0.3786(6) 0.104(3) Uani 0.541(3) 1 d D U P A 1 H101 H 0.536876 0.508842 0.398077 0.125 Uiso 0.541(3) 1 calc R U P A 1 C102 C 0.4860(12) 0.5533(3) 0.4100(6) 0.095(3) Uani 0.541(3) 1 d D U P A 1 H102 H 0.509666 0.555157 0.449497 0.114 Uiso 0.541(3) 1 calc R U P A 1 C109 C 0.3373(16) 0.4574(5) 0.3504(10) 0.173(4) Uani 0.541(3) 1 d D U P A 1 C110 C 0.2828(19) 0.4415(6) 0.3977(12) 0.223(7) Uani 0.541(3) 1 d D U P A 1 H11A H 0.255846 0.421101 0.383088 0.334 Uiso 0.541(3) 1 calc R U P A 1 H11B H 0.229779 0.455459 0.409752 0.334 Uiso 0.541(3) 1 calc R U P A 1 H11C H 0.327029 0.437322 0.431479 0.334 Uiso 0.541(3) 1 calc R U P A 1 C111 C 0.5122(13) 0.5151(4) 0.1914(8) 0.184(4) Uani 0.541(3) 1 d D U P A 1 C112 C 0.565(2) 0.5433(6) 0.1628(12) 0.208(6) Uani 0.541(3) 1 d D U P A 1 H11D H 0.575150 0.555690 0.204970 0.312 Uiso 0.5406 1 d . U P A 1 H11E H 0.505680 0.551490 0.147780 0.312 Uiso 0.5406 1 d . U P A 1 H11F H 0.612470 0.536170 0.149570 0.312 Uiso 0.5406 1 d . U P A 1 C113 C 0.3560(15) 0.9556(5) 0.8479(10) 0.173(4) Uani 0.541(3) 1 d D U P A 1 C114 C 0.330(2) 0.9373(6) 0.9017(11) 0.194(6) Uani 0.541(3) 1 d D U P A 1 H11G H 0.389293 0.927885 0.919768 0.290 Uiso 0.541(3) 1 calc R U P A 1 H11H H 0.284305 0.920140 0.890828 0.290 Uiso 0.541(3) 1 calc R U P A 1 H11I H 0.300268 0.951812 0.929680 0.290 Uiso 0.541(3) 1 calc R U P A 1 C115 C 0.5578(11) 1.0257(4) 0.6791(7) 0.166(4) Uani 0.541(3) 1 d D U P A 1 C116 C 0.5294(18) 1.0458(6) 0.6271(10) 0.240(9) Uani 0.541(3) 1 d D U P A 1 H11J H 0.510087 1.031834 0.594145 0.359 Uiso 0.541(3) 1 calc R U P A 1 H11K H 0.584786 1.059078 0.616134 0.359 Uiso 0.541(3) 1 calc R U P A 1 H11L H 0.474709 1.059671 0.636874 0.359 Uiso 0.541(3) 1 calc R U P A 1 C117 C 0.5476(13) 0.5363(3) 0.3549(8) 0.102(3) Uani 0.459(3) 1 d D U P A 2 H117 H 0.611789 0.527884 0.354932 0.122 Uiso 0.459(3) 1 calc R U P A 2 C118 C 0.9814(14) 0.5314(4) 0.6452(8) 0.109(3) Uani 0.459(3) 1 d D U P A 2 H118 H 0.926712 0.518098 0.636516 0.131 Uiso 0.459(3) 1 calc R U P A 2 O9 O 0.7678(11) 0.8115(3) 0.5364(6) 0.146(5) Uani 0.5 1 d D U P . . N5 N 0.6756(6) 0.7739(2) 0.4992(4) 0.069(3) Uani 0.5 1 d D U P . . C106 C 0.6951(10) 0.7887(4) 0.4425(5) 0.120(6) Uani 0.5 1 d D U P . . H10C H 0.739468 0.775064 0.420849 0.180 Uiso 0.5 1 calc R U P . . H10D H 0.724897 0.809853 0.449000 0.180 Uiso 0.5 1 calc R U P . . H10E H 0.633826 0.791220 0.419740 0.180 Uiso 0.5 1 calc R U P . . C107 C 0.6113(9) 0.7459(3) 0.5007(8) 0.116(5) Uani 0.5 1 d D U P . . H10F H 0.545321 0.752250 0.487931 0.174 Uiso 0.5 1 calc R U P . . H10G H 0.610341 0.737514 0.540853 0.174 Uiso 0.5 1 calc R U P . . H10H H 0.635209 0.729304 0.474408 0.174 Uiso 0.5 1 calc R U P . . C108 C 0.7207(10) 0.7887(4) 0.5481(6) 0.086(3) Uani 0.5 1 d D U P . . H108 H 0.714069 0.781205 0.587142 0.104 Uiso 0.5 1 calc R U P . . O10 O 0.7133(8) 0.6493(3) 0.5393(5) 0.126(4) Uani 0.5 1 d D U P . . N6 N 0.7893(6) 0.6875(3) 0.4905(5) 0.086(3) Uani 0.5 1 d D U P . . C103 C 0.7613(9) 0.6730(3) 0.5433(6) 0.093(4) Uani 0.5 1 d D U P . . H103 H 0.779926 0.681855 0.580403 0.112 Uiso 0.5 1 calc R U P . . C104 C 0.8522(10) 0.7164(3) 0.4913(10) 0.131(6) Uani 0.5 1 d D U P . . H10I H 0.859688 0.724465 0.531538 0.196 Uiso 0.5 1 calc R U P . . H10J H 0.822335 0.733031 0.466174 0.196 Uiso 0.5 1 calc R U P . . H10K H 0.916245 0.710805 0.476578 0.196 Uiso 0.5 1 calc R U P . . C105 C 0.7533(11) 0.6717(4) 0.4359(6) 0.113(5) Uani 0.5 1 d D U P . . H10L H 0.737497 0.649219 0.444218 0.170 Uiso 0.5 1 calc R U P . . H10M H 0.803779 0.672513 0.406531 0.170 Uiso 0.5 1 calc R U P . . H10N H 0.694860 0.682749 0.420750 0.170 Uiso 0.5 1 calc R U P . . 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 Cu1 0.187(4) 0.058(3) 0.126(3) -0.051(2) 0.020(3) 0.000(2) Cu1A 0.208(5) 0.047(3) 0.129(4) -0.046(3) -0.032(4) 0.029(3) Cu2 0.253(5) 0.067(2) 0.126(3) -0.053(2) 0.064(4) -0.039(3) Cu2A 0.170(4) 0.0428(15) 0.093(2) -0.0369(13) -0.035(3) 0.021(2) O1 0.062(2) 0.0395(19) 0.057(2) 0.0033(16) 0.0075(18) 0.0051(17) O2 0.068(2) 0.0423(19) 0.050(2) -0.0032(15) 0.0160(18) -0.0017(17) O3 0.061(2) 0.045(2) 0.057(2) -0.0025(16) -0.0040(18) 0.0013(18) O4 0.073(3) 0.0357(18) 0.065(2) 0.0042(16) -0.0094(19) 0.0037(17) O5 0.051(2) 0.055(2) 0.060(2) 0.0167(17) 0.0006(18) 0.0090(18) O6 0.076(3) 0.054(2) 0.064(2) -0.0062(18) 0.029(2) 0.012(2) O7 0.070(3) 0.062(2) 0.060(2) 0.0021(18) 0.0268(19) -0.010(2) O8 0.060(2) 0.055(2) 0.066(2) -0.0159(18) -0.0052(19) -0.0051(19) O11 0.256(10) 0.129(9) 0.206(10) -0.022(8) -0.006(9) 0.015(9) O11A 0.238(10) 0.091(5) 0.179(7) -0.030(5) -0.018(9) 0.028(8) O12 0.240(7) 0.092(5) 0.156(5) -0.038(4) 0.001(5) 0.008(5) O13 0.278(14) 0.136(11) 0.228(13) -0.082(9) -0.031(11) 0.006(10) O14 0.250(8) 0.077(5) 0.171(7) -0.053(6) 0.021(7) 0.011(7) O15 0.228(9) 0.081(5) 0.161(6) -0.034(5) -0.024(8) 0.024(7) O15A 0.257(13) 0.119(11) 0.251(12) -0.028(11) -0.007(12) 0.034(11) O16 0.244(10) 0.109(7) 0.201(8) -0.034(7) -0.011(9) 0.023(8) O17 0.231(10) 0.232(11) 0.246(11) -0.023(10) -0.038(9) -0.035(9) O18 0.191(7) 0.053(4) 0.116(6) -0.031(4) -0.011(5) 0.003(5) O18A 0.196(7) 0.094(5) 0.141(6) -0.026(5) -0.018(5) 0.005(5) O19A 0.158(8) 0.070(6) 0.124(7) -0.051(5) -0.022(7) 0.020(6) O21A 0.227(8) 0.057(5) 0.136(6) -0.052(5) -0.056(6) 0.030(6) O23A 0.240(6) 0.073(4) 0.152(6) -0.042(5) 0.006(6) 0.011(5) O24A 0.231(7) 0.085(5) 0.157(5) -0.036(4) -0.006(5) 0.013(5) O25A 0.306(12) 0.193(11) 0.205(10) 0.003(9) -0.007(10) 0.003(11) N1 0.137(5) 0.051(3) 0.101(4) 0.031(3) 0.001(4) -0.011(3) N2 0.152(5) 0.057(3) 0.119(4) -0.037(3) -0.015(4) 0.015(3) N3 0.213(6) 0.055(3) 0.106(4) -0.030(3) 0.042(4) -0.020(4) N4 0.188(6) 0.069(3) 0.104(4) 0.023(3) 0.000(4) -0.010(4) C1 0.041(3) 0.042(2) 0.031(2) -0.0054(19) 0.007(2) -0.003(2) C1A 0.239(15) 0.131(12) 0.211(13) -0.015(11) -0.020(13) 0.030(13) C1B 0.211(12) 0.167(13) 0.228(15) 0.003(13) -0.010(12) -0.031(11) C1C 0.329(19) 0.099(13) 0.168(10) -0.043(12) -0.011(12) 0.026(15) C1D 0.254(10) 0.146(10) 0.203(11) -0.026(10) -0.004(10) -0.014(10) C1E 0.237(10) 0.104(6) 0.183(7) -0.024(6) -0.019(9) 0.024(8) C1F 0.190(7) 0.096(6) 0.142(7) -0.036(5) -0.023(6) 0.006(6) C1G 0.248(8) 0.072(6) 0.159(7) -0.048(6) -0.017(7) 0.019(7) C1H 0.252(8) 0.121(6) 0.179(7) -0.023(6) -0.001(7) 0.008(7) C1I 0.137(7) 0.056(5) 0.097(6) -0.028(5) -0.009(6) 0.021(5) C2 0.043(3) 0.039(2) 0.034(2) 0.0068(19) 0.005(2) 0.003(2) C3 0.042(3) 0.037(2) 0.034(2) -0.0041(18) 0.004(2) -0.001(2) C4 0.041(3) 0.041(2) 0.034(2) 0.0065(19) 0.008(2) 0.001(2) C5 0.043(3) 0.039(2) 0.040(2) 0.003(2) 0.011(2) 0.004(2) C6 0.041(3) 0.037(2) 0.036(2) 0.0094(19) 0.007(2) 0.001(2) C7 0.045(3) 0.037(2) 0.036(2) 0.0002(19) 0.001(2) -0.002(2) C8 0.042(3) 0.038(2) 0.037(2) -0.0047(19) 0.003(2) -0.002(2) C9 0.045(3) 0.045(3) 0.037(2) 0.009(2) 0.003(2) 0.002(2) C10 0.042(3) 0.040(2) 0.036(2) 0.0028(19) 0.005(2) 0.000(2) C11 0.047(3) 0.038(2) 0.037(2) -0.0085(19) 0.009(2) -0.001(2) C12 0.046(3) 0.045(3) 0.037(2) -0.008(2) 0.007(2) 0.000(2) C13 0.054(3) 0.042(2) 0.032(2) 0.0052(19) 0.002(2) -0.004(2) C14 0.047(3) 0.051(3) 0.030(2) -0.008(2) 0.006(2) 0.000(2) C15 0.047(3) 0.047(3) 0.027(2) -0.0052(19) 0.004(2) 0.002(2) C16 0.042(3) 0.061(3) 0.031(2) 0.006(2) 0.008(2) 0.000(2) C17 0.046(3) 0.040(2) 0.035(2) -0.0064(19) 0.009(2) -0.002(2) C18 0.049(3) 0.047(3) 0.034(2) -0.002(2) 0.004(2) 0.001(2) C19 0.055(3) 0.045(3) 0.040(2) -0.006(2) 0.005(2) -0.003(2) C20 0.053(3) 0.051(3) 0.038(2) 0.004(2) 0.003(2) 0.007(2) C21 0.049(3) 0.045(3) 0.035(2) 0.010(2) 0.010(2) 0.001(2) C22 0.048(3) 0.058(3) 0.032(2) -0.002(2) 0.003(2) -0.001(2) C23 0.048(3) 0.046(3) 0.036(2) -0.006(2) 0.004(2) 0.000(2) C24 0.052(3) 0.054(3) 0.038(2) 0.004(2) 0.006(2) -0.008(2) C25 0.053(3) 0.042(3) 0.032(2) -0.0055(19) 0.001(2) 0.002(2) C26 0.047(3) 0.057(3) 0.037(2) -0.005(2) 0.002(2) 0.002(2) C27 0.050(3) 0.050(3) 0.036(2) 0.011(2) 0.005(2) 0.006(2) C28 0.047(3) 0.039(2) 0.040(2) 0.0094(19) 0.008(2) 0.007(2) C29 0.045(3) 0.055(3) 0.037(2) -0.004(2) 0.003(2) 0.008(2) C30 0.052(3) 0.045(3) 0.039(2) -0.001(2) 0.009(2) 0.000(2) C31 0.053(3) 0.059(3) 0.037(2) -0.009(2) 0.007(2) 0.002(3) C32 0.058(3) 0.051(3) 0.039(2) -0.006(2) 0.009(2) 0.006(2) C33 0.054(3) 0.049(3) 0.037(2) -0.001(2) -0.002(2) 0.001(2) C34 0.043(3) 0.046(3) 0.033(2) 0.0005(19) 0.001(2) 0.000(2) C35 0.051(3) 0.037(2) 0.038(2) 0.0043(19) 0.004(2) -0.002(2) C36 0.051(3) 0.066(3) 0.034(2) 0.001(2) 0.003(2) 0.004(3) C37 0.052(3) 0.039(2) 0.035(2) -0.0014(19) 0.008(2) 0.003(2) C38 0.062(3) 0.038(2) 0.041(2) 0.007(2) 0.011(2) 0.004(2) C39 0.056(3) 0.052(3) 0.036(2) 0.002(2) 0.001(2) -0.003(2) C40 0.060(3) 0.039(3) 0.047(3) 0.006(2) 0.001(2) 0.005(2) C41 0.052(3) 0.051(3) 0.039(2) -0.001(2) -0.001(2) -0.009(2) C42 0.051(3) 0.054(3) 0.039(3) -0.006(2) 0.009(2) 0.004(2) C43 0.056(3) 0.035(2) 0.037(2) -0.0049(19) 0.001(2) 0.001(2) C44 0.059(3) 0.038(2) 0.037(2) -0.006(2) 0.010(2) -0.004(2) C45 0.050(3) 0.049(3) 0.038(2) -0.001(2) 0.007(2) 0.000(2) C46 0.050(3) 0.062(3) 0.041(3) -0.013(2) 0.010(2) -0.003(3) C47 0.054(3) 0.044(3) 0.051(3) -0.010(2) 0.003(2) -0.001(2) C48 0.048(3) 0.069(3) 0.042(3) -0.006(2) 0.006(2) 0.000(3) C49 0.076(4) 0.040(3) 0.055(3) 0.009(2) -0.010(3) -0.011(3) C50 0.084(4) 0.034(2) 0.052(3) 0.013(2) 0.014(3) 0.001(3) C51 0.060(3) 0.044(3) 0.052(3) 0.007(2) 0.014(3) 0.004(2) C52 0.067(3) 0.043(3) 0.052(3) 0.013(2) 0.019(3) 0.010(3) C53 0.070(3) 0.045(3) 0.047(3) 0.009(2) -0.012(3) -0.006(3) C54 0.099(4) 0.037(3) 0.053(3) 0.006(2) -0.002(3) 0.003(3) C55 0.075(4) 0.041(3) 0.059(3) 0.013(2) 0.019(3) 0.011(3) C56 0.068(3) 0.044(3) 0.048(3) -0.004(2) 0.014(3) 0.001(3) C57 0.064(3) 0.050(3) 0.059(3) -0.013(2) -0.001(3) -0.006(3) C58 0.082(4) 0.044(3) 0.048(3) -0.012(2) 0.017(3) 0.004(3) C59 0.069(4) 0.050(3) 0.067(3) -0.002(3) 0.000(3) 0.005(3) C60 0.087(4) 0.042(3) 0.060(3) -0.009(2) 0.020(3) -0.016(3) C61 0.072(4) 0.043(3) 0.055(3) 0.011(2) 0.019(3) 0.000(3) C62 0.087(4) 0.039(3) 0.054(3) -0.010(2) 0.002(3) 0.003(3) C63 0.078(4) 0.042(3) 0.050(3) -0.015(2) 0.020(3) -0.006(3) C64 0.077(4) 0.049(3) 0.062(3) -0.009(3) -0.014(3) 0.010(3) C65 0.067(3) 0.045(3) 0.050(3) -0.012(2) -0.009(3) 0.013(3) C66 0.100(4) 0.042(3) 0.046(3) -0.013(2) 0.018(3) 0.000(3) C67 0.066(4) 0.052(3) 0.063(3) 0.012(3) 0.000(3) 0.012(3) C68 0.075(4) 0.045(3) 0.052(3) 0.008(2) -0.005(3) 0.007(3) C69 0.077(4) 0.053(3) 0.069(4) -0.011(3) 0.004(3) -0.007(3) C70 0.100(4) 0.036(3) 0.064(3) 0.016(2) 0.016(3) -0.001(3) C71 0.085(4) 0.048(3) 0.064(3) 0.001(3) 0.008(3) -0.008(3) C72 0.139(5) 0.037(3) 0.061(3) -0.016(2) 0.024(3) -0.010(3) C73 0.086(4) 0.047(3) 0.079(4) 0.005(3) 0.002(3) -0.004(3) C74 0.089(4) 0.050(3) 0.080(4) -0.002(3) -0.006(3) 0.007(3) C75 0.109(5) 0.053(3) 0.093(4) -0.002(3) 0.050(4) 0.008(4) C76 0.135(5) 0.041(3) 0.067(3) 0.012(3) -0.012(3) 0.005(3) C77 0.105(5) 0.055(4) 0.088(4) -0.001(3) 0.036(4) -0.013(3) C78 0.074(4) 0.062(4) 0.110(5) 0.026(4) -0.007(4) 0.009(3) C79 0.113(5) 0.046(3) 0.083(4) 0.026(3) 0.011(4) 0.005(3) C80 0.100(5) 0.053(4) 0.109(5) -0.006(4) -0.010(4) -0.002(4) C81 0.096(5) 0.070(4) 0.120(6) -0.029(4) -0.011(5) -0.033(4) C82 0.113(4) 0.047(3) 0.081(3) -0.023(3) -0.003(3) 0.007(3) C83 0.100(5) 0.053(4) 0.105(5) 0.000(4) 0.009(4) 0.007(4) C84 0.109(6) 0.048(4) 0.124(6) 0.009(4) -0.005(5) 0.001(4) C85 0.120(5) 0.055(3) 0.098(4) 0.028(3) -0.001(4) 0.008(4) C86 0.111(5) 0.054(3) 0.100(4) 0.025(3) 0.025(4) -0.006(3) C87 0.170(6) 0.061(4) 0.084(4) -0.033(3) 0.025(4) -0.018(4) C88 0.162(6) 0.047(3) 0.092(4) -0.025(3) 0.033(4) 0.007(4) C89 0.111(6) 0.051(4) 0.112(6) -0.010(4) 0.018(5) -0.003(4) C90 0.124(5) 0.062(4) 0.113(5) 0.037(4) 0.018(5) -0.015(4) C91 0.196(7) 0.061(4) 0.110(5) -0.027(4) 0.046(5) 0.014(5) C92 0.150(7) 0.056(4) 0.154(7) 0.000(4) 0.079(6) 0.023(5) C93 0.144(7) 0.067(5) 0.147(7) -0.005(5) 0.067(6) -0.038(5) C94 0.196(7) 0.063(4) 0.104(5) -0.042(4) 0.032(5) -0.016(4) C95 0.123(6) 0.058(5) 0.103(6) -0.034(5) -0.002(5) -0.006(5) C95A 0.123(6) 0.064(5) 0.109(6) -0.044(5) -0.005(6) -0.001(5) C96 0.131(6) 0.064(5) 0.111(6) -0.038(5) -0.005(5) -0.004(5) C96A 0.131(7) 0.069(6) 0.118(6) -0.043(5) -0.009(6) -0.004(5) C97 0.147(7) 0.047(5) 0.084(6) 0.020(4) 0.000(5) -0.003(5) C97A 0.151(7) 0.053(5) 0.098(6) 0.031(5) -0.005(6) -0.002(5) C98 0.159(7) 0.064(5) 0.083(5) 0.018(4) -0.004(5) 0.013(5) C98A 0.163(7) 0.064(5) 0.087(5) 0.023(5) -0.012(6) 0.004(6) C99 0.167(7) 0.066(5) 0.089(5) 0.018(5) -0.001(6) 0.002(6) C99A 0.172(7) 0.078(6) 0.094(6) 0.024(5) -0.012(6) -0.003(6) C100 0.162(7) 0.062(5) 0.096(6) 0.019(5) 0.002(6) -0.004(5) C101 0.148(7) 0.056(5) 0.107(6) -0.026(5) -0.009(6) 0.024(5) C102 0.138(6) 0.050(5) 0.096(6) -0.024(5) -0.009(5) 0.018(5) C109 0.254(9) 0.088(7) 0.176(8) -0.063(6) 0.006(8) 0.005(8) C110 0.291(16) 0.153(15) 0.227(15) -0.083(11) 0.047(14) -0.024(14) C111 0.252(8) 0.121(6) 0.177(7) -0.025(6) -0.001(6) 0.012(6) C112 0.275(12) 0.145(10) 0.202(11) -0.022(9) -0.015(11) -0.017(9) C113 0.238(10) 0.095(6) 0.184(7) -0.028(6) -0.016(9) 0.027(7) C114 0.249(13) 0.133(10) 0.197(11) -0.016(10) -0.023(12) 0.042(11) C115 0.211(8) 0.123(7) 0.161(8) -0.015(6) -0.012(7) -0.007(7) C116 0.292(18) 0.213(17) 0.215(16) 0.067(12) 0.018(14) -0.011(15) C117 0.145(7) 0.055(5) 0.105(6) -0.027(5) -0.008(6) 0.022(5) C118 0.164(7) 0.063(5) 0.101(6) 0.029(5) 0.000(6) -0.003(6) O9 0.161(11) 0.147(11) 0.128(9) -0.015(9) -0.034(8) -0.025(9) N5 0.020(4) 0.082(6) 0.103(6) -0.026(5) 0.002(5) 0.007(4) C106 0.105(10) 0.178(13) 0.073(9) -0.021(9) -0.065(8) 0.063(10) C107 0.036(7) 0.087(10) 0.227(15) -0.029(10) 0.037(9) 0.008(7) C108 0.062(7) 0.105(8) 0.092(8) -0.021(7) 0.005(6) -0.006(6) O10 0.088(8) 0.160(11) 0.130(9) 0.053(8) -0.005(7) -0.018(7) N6 0.020(5) 0.104(8) 0.134(8) 0.012(6) 0.013(5) 0.016(5) C103 0.045(7) 0.119(9) 0.115(9) 0.009(8) -0.018(7) 0.021(6) C104 0.046(8) 0.115(12) 0.230(16) 0.028(12) 0.002(10) 0.023(8) C105 0.082(10) 0.173(14) 0.088(10) 0.003(10) 0.054(8) 0.019(10) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0137 0.0067 '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' Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0389 0.0241 '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 O12 Cu1 O14 167.1(10) . . ? O12 Cu1 N1 91.2(6) . 2_645 ? O12 Cu1 N2 89.6(6) . . ? O12 Cu1 C111 28.5(4) . . ? O14 Cu1 C111 162.5(9) . . ? N1 Cu1 O14 93.6(6) 2_645 . ? N1 Cu1 N2 171.4(9) 2_645 . ? N1 Cu1 C111 91.8(7) 2_645 . ? N2 Cu1 O14 87.5(6) . . ? N2 Cu1 C111 84.8(6) . . ? O21A Cu1A O23A 70.3(6) . . ? O21A Cu1A N2 96.1(7) . . ? O21A Cu1A C1G 35.7(4) . . ? O23A Cu1A N2 85.7(8) . . ? O23A Cu1A C1G 35.3(4) . . ? O24A Cu1A O21A 138.6(13) . . ? O24A Cu1A O23A 150.9(13) . . ? O24A Cu1A N2 92.7(7) . . ? O24A Cu1A C1G 173.6(13) . . ? N1 Cu1A C1G 95.5(7) 2_645 . ? N2 Cu1A N1 158.9(10) . 2_645 ? N2 Cu1A C1G 85.9(7) . . ? O15 Cu2 O16 62.0(7) . . ? O15 Cu2 N4 82.9(6) . 2_656 ? O15 Cu2 C113 31.1(4) . . ? O16 Cu2 C113 31.0(4) . . ? O18 Cu2 O15 143.3(7) . . ? O18 Cu2 O16 154.4(8) . . ? O18 Cu2 N4 88.6(4) . 2_656 ? O18 Cu2 C113 174.0(7) . . ? N3 Cu2 O15 89.7(6) . . ? N3 Cu2 O16 96.7(5) . . ? N3 Cu2 O18 88.6(4) . . ? N3 Cu2 N4 163.5(5) . 2_656 ? N3 Cu2 C113 93.1(6) . . ? N4 Cu2 O16 92.8(5) 2_656 . ? N4 Cu2 C113 88.1(6) 2_656 . ? O18A Cu2A O11A 176.4(9) . . ? O18A Cu2A O19A 75.2(5) . . ? O18A Cu2A N3 97.5(6) . . ? O18A Cu2A N4 93.9(6) . 2_656 ? O18A Cu2A C1F 39.8(4) . . ? O19A Cu2A O11A 101.3(8) . . ? O19A Cu2A N3 101.7(4) . . ? N3 Cu2A O11A 83.8(8) . . ? N4 Cu2A O11A 86.3(8) 2_656 . ? N4 Cu2A O19A 104.0(4) 2_656 . ? N4 Cu2A N3 153.9(5) 2_656 . ? C1F Cu2A O11A 136.6(8) . . ? C1F Cu2A O19A 35.9(3) . . ? C1F Cu2A N3 107.2(6) . . ? C1F Cu2A N4 96.6(6) . 2_656 ? C33 O1 C59 117.3(4) . . ? C18 O2 C71 117.8(4) . . ? C19 O3 C74 119.3(4) . . ? C20 O4 C73 118.9(4) . . ? C27 O5 C67 119.6(4) . . ? C32 O6 C75 118.9(4) . . ? C24 O7 C77 118.4(4) . . ? C46 O8 C69 118.5(4) . . ? C1E O11A Cu2A 126(2) . . ? C111 O12 Cu1 103.0(12) . . ? C109 O14 Cu1 98.9(19) . . ? C113 O15 Cu2 94.3(13) . . ? C113 O16 Cu2 89.5(15) . . ? C115 O18 Cu2 152.7(10) . . ? C1F O18A Cu2A 85.1(10) . . ? C1F O19A Cu2A 68.4(9) . . ? C1G O21A Cu1A 80.5(10) . . ? C1G O23A Cu1A 80.1(11) . . ? C1H O24A Cu1A 140.0(17) . . ? Cu1 N1 Cu1A 7.5(9) 2_655 2_655 ? C85 N1 Cu1 127.1(7) . 2_655 ? C85 N1 Cu1A 120.3(7) . 2_655 ? C90 N1 Cu1 115.4(7) . 2_655 ? C90 N1 Cu1A 122.2(7) . 2_655 ? C90 N1 C85 117.5(6) . . ? C96 N2 Cu1 118.5(8) . . ? C96A N2 Cu1A 121.0(10) . . ? C96A N2 C117 117.1(11) . . ? C101 N2 Cu1 124.1(8) . . ? C101 N2 C96 116.4(10) . . ? C117 N2 Cu1A 118.6(9) . . ? C91 N3 Cu2 107.5(7) . . ? C91 N3 Cu2A 128.0(7) . . ? C91 N3 C94 118.1(8) . . ? C94 N3 Cu2 134.4(8) . . ? C94 N3 Cu2A 113.9(7) . . ? C99 N4 Cu2 109.6(8) . 2_646 ? C99 N4 Cu2A 122.0(8) . 2_646 ? C99 N4 C100 118.1(10) . . ? C99A N4 C118 120.1(12) . . ? C100 N4 Cu2 131.7(8) . 2_646 ? C100 N4 Cu2A 118.8(8) . 2_646 ? C8 C1 C12 118.2(4) . . ? C8 C1 C17 118.6(4) . . ? C17 C1 C12 123.1(4) . . ? H1AA C1A H1AB 109.5 . . ? H1AA C1A H1AC 109.5 . . ? H1AB C1A H1AC 109.5 . . ? C1E C1A H1AA 109.5 . . ? C1E C1A H1AB 109.5 . . ? C1E C1A H1AC 109.5 . . ? H1BA C1B H1BB 109.5 . . ? H1BA C1B H1BC 109.5 . . ? H1BB C1B H1BC 109.5 . . ? C1F C1B H1BA 109.4 . . ? C1F C1B H1BB 109.6 . . ? C1F C1B H1BC 109.4 . . ? H1CA C1C H1CB 109.5 . . ? H1CA C1C H1CC 109.5 . . ? H1CB C1C H1CC 109.5 . . ? C1G C1C H1CA 110.0 . . ? C1G C1C H1CB 110.3 . . ? C1G C1C H1CC 108.1 . . ? H1DA C1D H1DB 109.5 . . ? H1DA C1D H1DC 109.5 . . ? H1DB C1D H1DC 109.5 . . ? C1H C1D H1DA 109.6 . . ? C1H C1D H1DB 109.9 . . ? C1H C1D H1DC 108.9 . . ? O11A C1E O15A 110(3) . . ? O11A C1E C1A 120(3) . . ? O15A C1E C1A 124(3) . . ? O18A C1F Cu2A 55.1(9) . . ? O18A C1F C1B 118.0(14) . . ? O19A C1F Cu2A 75.7(9) . . ? O19A C1F O18A 129.3(14) . . ? O19A C1F C1B 112.2(14) . . ? C1B C1F Cu2A 157.5(14) . . ? O21A C1G Cu1A 63.8(10) . . ? O21A C1G C1C 128.1(15) . . ? O23A C1G Cu1A 64.6(11) . . ? O23A C1G O21A 126.5(14) . . ? O23A C1G C1C 105.4(14) . . ? C1C C1G Cu1A 163.3(13) . . ? O24A C1H C1D 117.3(16) . . ? O25A C1H O24A 125.4(14) . . ? O25A C1H C1D 117.2(16) . . ? C82 C1I H1I 119.5 . . ? C117 C1I H1I 119.5 . . ? C117 C1I C82 121.1(13) . . ? C7 C2 C9 118.8(4) . . ? C7 C2 C28 117.3(4) . . ? C28 C2 C9 123.8(4) . . ? C11 C3 C25 122.9(4) . . ? C37 C3 C11 118.5(4) . . ? C37 C3 C25 118.5(4) . . ? C5 C4 C6 117.4(4) . . ? C5 C4 C10 119.6(4) . . ? C6 C4 C10 122.9(4) . . ? C4 C5 H5 118.1 . . ? C28 C5 C4 123.8(4) . . ? C28 C5 H5 118.1 . . ? C4 C6 C35 122.3(4) . . ? C7 C6 C4 118.3(4) . . ? C7 C6 C35 119.4(4) . . ? C2 C7 H7 118.1 . . ? C6 C7 C2 123.9(4) . . ? C6 C7 H7 118.1 . . ? C1 C8 H8 118.6 . . ? C1 C8 C11 122.8(4) . . ? C11 C8 H8 118.6 . . ? C2 C9 H9A 108.8 . . ? C2 C9 H9B 108.8 . . ? H9A C9 H9B 107.6 . . ? C13 C9 C2 114.0(4) . . ? C13 C9 H9A 108.8 . . ? C13 C9 H9B 108.8 . . ? C4 C10 H10A 108.5 . . ? C4 C10 H10B 108.5 . . ? H10A C10 H10B 107.5 . . ? C34 C10 C4 115.1(4) . . ? C34 C10 H10A 108.5 . . ? C34 C10 H10B 108.5 . . ? C3 C11 C8 119.2(4) . . ? C3 C11 C43 123.8(4) . . ? C8 C11 C43 116.9(4) . . ? C1 C12 H12A 108.8 . . ? C1 C12 H12B 108.8 . . ? H12A C12 H12B 107.7 . . ? C14 C12 C1 113.9(4) . . ? C14 C12 H12A 108.8 . . ? C14 C12 H12B 108.8 . . ? C20 C13 C9 121.1(4) . . ? C21 C13 C9 120.5(4) . . ? C21 C13 C20 118.4(5) . . ? C19 C14 C12 121.9(4) . . ? C19 C14 C23 118.6(5) . . ? C23 C14 C12 119.5(4) . . ? C18 C15 C25 120.0(4) . . ? C18 C15 C45 119.3(4) . . ? C45 C15 C25 120.5(4) . . ? C27 C16 C36 120.2(5) . . ? C39 C16 C27 118.5(5) . . ? C39 C16 C36 121.3(5) . . ? C1 C17 C37 118.3(4) . . ? C1 C17 C44 122.4(4) . . ? C37 C17 C44 119.2(4) . . ? O2 C18 C15 116.5(4) . . ? O2 C18 C41 123.5(5) . . ? C41 C18 C15 119.9(5) . . ? O3 C19 C14 116.2(5) . . ? O3 C19 C42 123.9(5) . . ? C42 C19 C14 119.8(5) . . ? O4 C20 C13 115.5(5) . . ? O4 C20 C39 124.3(5) . . ? C39 C20 C13 120.2(5) . . ? C13 C21 H21 119.5 . . ? C27 C21 C13 121.1(5) . . ? C27 C21 H21 119.5 . . ? C32 C22 C36 122.1(5) . . ? C32 C22 C41 118.5(5) . . ? C41 C22 C36 119.3(5) . . ? C14 C23 H23 119.6 . . ? C46 C23 C14 120.7(5) . . ? C46 C23 H23 119.6 . . ? C26 C24 O7 115.8(5) . . ? C26 C24 C30 121.0(5) . . ? C30 C24 O7 123.2(5) . . ? C3 C25 C15 114.9(4) . . ? C3 C25 H25A 108.5 . . ? C3 C25 H25B 108.5 . . ? C15 C25 H25A 108.5 . . ? C15 C25 H25B 108.5 . . ? H25A C25 H25B 107.5 . . ? C24 C26 C48 121.9(5) . . ? C29 C26 C24 118.5(5) . . ? C29 C26 C48 119.6(5) . . ? O5 C27 C16 115.1(4) . . ? O5 C27 C21 124.4(5) . . ? C21 C27 C16 120.5(5) . . ? C2 C28 C38 122.0(4) . . ? C5 C28 C2 119.2(4) . . ? C5 C28 C38 118.8(4) . . ? C26 C29 H29 119.5 . . ? C26 C29 C33 121.0(5) . . ? C33 C29 H29 119.5 . . ? C24 C30 H30 119.3 . . ? C24 C30 C34 121.3(5) . . ? C34 C30 H30 119.3 . . ? C42 C31 C46 118.0(5) . . ? C42 C31 C48 121.0(5) . . ? C46 C31 C48 121.0(5) . . ? O6 C32 C22 115.8(5) . . ? O6 C32 C45 123.6(5) . . ? C22 C32 C45 120.6(5) . . ? O1 C33 C29 123.5(4) . . ? O1 C33 C34 115.7(4) . . ? C29 C33 C34 120.7(4) . . ? C30 C34 C10 120.9(4) . . ? C30 C34 C33 117.3(4) . . ? C33 C34 C10 121.8(4) . . ? C40 C35 C6 123.8(5) . . ? C53 C35 C6 118.9(4) . . ? C53 C35 C40 117.3(4) . . ? C16 C36 C22 114.6(4) . . ? C16 C36 H36A 108.6 . . ? C16 C36 H36B 108.6 . . ? C22 C36 H36A 108.6 . . ? C22 C36 H36B 108.6 . . ? H36A C36 H36B 107.6 . . ? C3 C37 C17 122.5(4) . . ? C3 C37 H37 118.7 . . ? C17 C37 H37 118.7 . . ? C51 C38 C28 122.4(5) . . ? C52 C38 C28 120.1(4) . . ? C52 C38 C51 117.5(5) . . ? C16 C39 H39 119.4 . . ? C20 C39 C16 121.3(5) . . ? C20 C39 H39 119.4 . . ? C35 C40 H40 119.2 . . ? C68 C40 C35 121.7(5) . . ? C68 C40 H40 119.2 . . ? C18 C41 C22 121.1(5) . . ? C18 C41 H41 119.4 . . ? C22 C41 H41 119.4 . . ? C19 C42 H42 118.9 . . ? C31 C42 C19 122.1(5) . . ? C31 C42 H42 118.9 . . ? C47 C43 C11 121.4(5) . . ? C65 C43 C11 120.5(4) . . ? C65 C43 C47 118.0(5) . . ? C56 C44 C17 123.0(5) . . ? C56 C44 C63 117.3(5) . . ? C63 C44 C17 119.5(4) . . ? C15 C45 H45 119.8 . . ? C32 C45 C15 120.5(5) . . ? C32 C45 H45 119.8 . . ? O8 C46 C23 123.5(5) . . ? O8 C46 C31 115.8(5) . . ? C23 C46 C31 120.6(5) . . ? C43 C47 H47 119.8 . . ? C43 C47 C57 120.5(5) . . ? C57 C47 H47 119.8 . . ? C26 C48 H48A 108.6 . . ? C26 C48 H48B 108.6 . . ? C31 C48 C26 114.5(4) . . ? C31 C48 H48A 108.6 . . ? C31 C48 H48B 108.6 . . ? H48A C48 H48B 107.6 . . ? C53 C49 H49 120.1 . . ? C54 C49 H49 120.1 . . ? C54 C49 C53 119.9(5) . . ? C55 C50 C70 121.4(5) . . ? C61 C50 C55 119.1(5) . . ? C61 C50 C70 119.5(5) . . ? C38 C51 H51 119.3 . . ? C61 C51 C38 121.4(5) . . ? C61 C51 H51 119.3 . . ? C38 C52 H52 119.3 . . ? C38 C52 C55 121.5(5) . . ? C55 C52 H52 119.3 . . ? C35 C53 H53 118.8 . . ? C49 C53 C35 122.4(5) . . ? C49 C53 H53 118.8 . . ? C49 C54 C68 118.4(5) . . ? C49 C54 C76 121.6(6) . . ? C68 C54 C76 120.1(6) . . ? C50 C55 C52 119.8(5) . . ? C50 C55 H55 120.1 . . ? C52 C55 H55 120.1 . . ? C44 C56 H56 119.0 . . ? C44 C56 C58 122.0(5) . . ? C58 C56 H56 119.0 . . ? C47 C57 H57 119.7 . . ? C62 C57 C47 120.6(5) . . ? C62 C57 H57 119.7 . . ? C56 C58 H58 119.7 . . ? C66 C58 C56 120.7(5) . . ? C66 C58 H58 119.7 . . ? O1 C59 H59A 110.3 . . ? O1 C59 H59B 110.3 . . ? O1 C59 C83 107.2(5) . . ? H59A C59 H59B 108.5 . . ? C83 C59 H59A 110.3 . . ? C83 C59 H59B 110.3 . . ? C63 C60 H60 120.2 . . ? C63 C60 C66 119.6(5) . . ? C66 C60 H60 120.2 . . ? C50 C61 H61 119.7 . . ? C51 C61 C50 120.6(5) . . ? C51 C61 H61 119.7 . . ? C57 C62 C82 119.7(5) . . ? C64 C62 C57 118.4(5) . . ? C64 C62 C82 121.8(6) . . ? C44 C63 H63 119.2 . . ? C60 C63 C44 121.6(5) . . ? C60 C63 H63 119.2 . . ? C62 C64 H64 119.8 . . ? C65 C64 C62 120.4(6) . . ? C65 C64 H64 119.8 . . ? C43 C65 C64 122.0(5) . . ? C43 C65 H65 119.0 . . ? C64 C65 H65 119.0 . . ? C58 C66 C60 118.9(5) . . ? C58 C66 C72 120.5(5) . . ? C60 C66 C72 120.6(6) . . ? O5 C67 H67A 110.4 . . ? O5 C67 H67B 110.4 . . ? O5 C67 C78 106.7(5) . . ? H67A C67 H67B 108.6 . . ? C78 C67 H67A 110.4 . . ? C78 C67 H67B 110.4 . . ? C40 C68 C54 120.1(5) . . ? C40 C68 H68 119.9 . . ? C54 C68 H68 119.9 . . ? O8 C69 H69A 110.9 . . ? O8 C69 H69B 110.9 . . ? O8 C69 C81 104.0(5) . . ? H69A C69 H69B 109.0 . . ? C81 C69 H69A 110.9 . . ? C81 C69 H69B 110.9 . . ? C79 C70 C50 122.8(6) . . ? C79 C70 C86 116.2(6) . . ? C86 C70 C50 121.0(6) . . ? O2 C71 H71A 110.5 . . ? O2 C71 H71B 110.5 . . ? O2 C71 C89 106.2(5) . . ? H71A C71 H71B 108.7 . . ? C89 C71 H71A 110.5 . . ? C89 C71 H71B 110.5 . . ? C87 C72 C66 121.6(7) . . ? C87 C72 C88 117.7(6) . . ? C88 C72 C66 120.5(7) . . ? O4 C73 H73A 110.6 . . ? O4 C73 H73B 110.6 . . ? O4 C73 C84 105.8(5) . . ? H73A C73 H73B 108.7 . . ? C84 C73 H73A 110.6 . . ? C84 C73 H73B 110.6 . . ? O3 C74 H74A 110.2 . . ? O3 C74 H74B 110.2 . . ? O3 C74 C80 107.5(5) . . ? H74A C74 H74B 108.5 . . ? C80 C74 H74A 110.2 . . ? C80 C74 H74B 110.2 . . ? O6 C75 H75A 110.5 . . ? O6 C75 H75B 110.5 . . ? O6 C75 C92 106.2(5) . . ? H75A C75 H75B 108.7 . . ? C92 C75 H75A 110.5 . . ? C92 C75 H75B 110.5 . . ? C97 C76 C54 121.9(7) . . ? C97A C76 C54 126.7(9) . . ? C98 C76 C54 120.9(8) . . ? C98 C76 C97 116.6(10) . . ? C98A C76 C54 121.6(9) . . ? C98A C76 C97A 108.7(12) . . ? O7 C77 H77A 110.6 . . ? O7 C77 H77B 110.6 . . ? O7 C77 C93 105.7(5) . . ? H77A C77 H77B 108.7 . . ? C93 C77 H77A 110.6 . . ? C93 C77 H77B 110.6 . . ? C67 C78 H78A 109.5 . . ? C67 C78 H78B 109.5 . . ? C67 C78 H78C 109.5 . . ? H78A C78 H78B 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C70 C79 H79 119.6 . . ? C70 C79 C85 120.9(7) . . ? C85 C79 H79 119.6 . . ? C74 C80 H80A 109.5 . . ? C74 C80 H80B 109.5 . . ? C74 C80 H80C 109.5 . . ? H80A C80 H80B 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? C69 C81 H81A 109.5 . . ? C69 C81 H81B 109.5 . . ? C69 C81 H81C 109.5 . . ? H81A C81 H81B 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? C1I C82 C62 120.7(8) . . ? C95 C82 C62 119.9(8) . . ? C95A C82 C1I 113.9(11) . . ? C95A C82 C62 122.6(9) . . ? C102 C82 C62 122.9(7) . . ? C102 C82 C95 117.2(9) . . ? C59 C83 H83A 109.5 . . ? C59 C83 H83B 109.5 . . ? C59 C83 H83C 109.5 . . ? H83A C83 H83B 109.5 . . ? H83A C83 H83C 109.5 . . ? H83B C83 H83C 109.5 . . ? C73 C84 H84A 109.5 . . ? C73 C84 H84B 109.5 . . ? C73 C84 H84C 109.5 . . ? H84A C84 H84B 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? N1 C85 C79 121.9(7) . . ? N1 C85 H85 119.0 . . ? C79 C85 H85 119.0 . . ? C70 C86 H86 120.3 . . ? C90 C86 C70 119.3(8) . . ? C90 C86 H86 120.3 . . ? C72 C87 H87 119.3 . . ? C72 C87 C94 121.4(8) . . ? C94 C87 H87 119.3 . . ? C72 C88 H88 121.7 . . ? C72 C88 C91 116.7(9) . . ? C91 C88 H88 121.7 . . ? C71 C89 H89A 109.5 . . ? C71 C89 H89B 109.5 . . ? C71 C89 H89C 109.5 . . ? H89A C89 H89B 109.5 . . ? H89A C89 H89C 109.5 . . ? H89B C89 H89C 109.5 . . ? N1 C90 C86 124.0(7) . . ? N1 C90 H90 118.0 . . ? C86 C90 H90 118.0 . . ? N3 C91 C88 125.0(9) . . ? N3 C91 H91 117.5 . . ? C88 C91 H91 117.5 . . ? C75 C92 H92A 109.5 . . ? C75 C92 H92B 109.5 . . ? C75 C92 H92C 109.5 . . ? H92A C92 H92B 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C77 C93 H93A 109.5 . . ? C77 C93 H93B 109.5 . . ? C77 C93 H93C 109.5 . . ? H93A C93 H93B 109.5 . . ? H93A C93 H93C 109.5 . . ? H93B C93 H93C 109.5 . . ? N3 C94 C87 121.2(10) . . ? N3 C94 H94 119.4 . . ? C87 C94 H94 119.4 . . ? C82 C95 H95 120.7 . . ? C96 C95 C82 118.7(13) . . ? C96 C95 H95 120.7 . . ? C82 C95A H95A 119.4 . . ? C96A C95A C82 121.2(16) . . ? C96A C95A H95A 119.4 . . ? N2 C96 H96 118.6 . . ? C95 C96 N2 122.9(14) . . ? C95 C96 H96 118.6 . . ? N2 C96A C95A 122.1(16) . . ? N2 C96A H96A 118.9 . . ? C95A C96A H96A 118.9 . . ? C76 C97 H97 120.2 . . ? C100 C97 C76 119.6(12) . . ? C100 C97 H97 120.2 . . ? C76 C97A H97A 115.6 . . ? C118 C97A C76 128.7(16) . . ? C118 C97A H97A 115.6 . . ? C76 C98 H98 119.7 . . ? C76 C98 C99 120.6(13) . . ? C99 C98 H98 119.7 . . ? C76 C98A H98A 119.7 . . ? C76 C98A C99A 120.6(15) . . ? C99A C98A H98A 119.7 . . ? N4 C99 C98 119.9(13) . . ? N4 C99 H99 120.0 . . ? C98 C99 H99 120.0 . . ? N4 C99A C98A 118.6(15) . . ? N4 C99A H99A 120.7 . . ? C98A C99A H99A 120.7 . . ? N4 C100 H100 118.2 . . ? C97 C100 N4 123.6(13) . . ? C97 C100 H100 118.2 . . ? N2 C101 H101 117.7 . . ? N2 C101 C102 124.6(12) . . ? C102 C101 H101 117.7 . . ? C82 C102 C101 119.7(12) . . ? C82 C102 H102 120.1 . . ? C101 C102 H102 120.1 . . ? O13 C109 C110 111(2) . . ? O14 C109 O13 143(3) . . ? O14 C109 C110 106(2) . . ? C109 C110 H11A 109.5 . . ? C109 C110 H11B 109.5 . . ? C109 C110 H11C 109.5 . . ? H11A C110 H11B 109.5 . . ? H11A C110 H11C 109.5 . . ? H11B C110 H11C 109.5 . . ? O11 C111 Cu1 81.3(11) . . ? O11 C111 C112 126.9(15) . . ? O12 C111 Cu1 48.5(10) . . ? O12 C111 O11 125.5(14) . . ? O12 C111 C112 107.3(14) . . ? C112 C111 Cu1 148.7(13) . . ? C111 C112 H11D 92.0 . . ? C111 C112 H11E 90.9 . . ? C111 C112 H11F 106.6 . . ? H11D C112 H11E 103.3 . . ? H11D C112 H11F 115.5 . . ? H11E C112 H11F 136.2 . . ? O15 C113 Cu2 54.7(11) . . ? O15 C113 C114 117(2) . . ? O16 C113 Cu2 59.5(13) . . ? O16 C113 O15 114(2) . . ? O16 C113 C114 129(2) . . ? C114 C113 Cu2 171.4(17) . . ? C113 C114 H11G 109.5 . . ? C113 C114 H11H 109.5 . . ? C113 C114 H11I 109.5 . . ? H11G C114 H11H 109.5 . . ? H11G C114 H11I 109.5 . . ? H11H C114 H11I 109.5 . . ? O17 C115 C116 119.0(13) . . ? O18 C115 O17 124.6(13) . . ? O18 C115 C116 116.0(13) . . ? C115 C116 H11J 109.5 . . ? C115 C116 H11K 109.5 . . ? C115 C116 H11L 109.5 . . ? H11J C116 H11K 109.5 . . ? H11J C116 H11L 109.5 . . ? H11K C116 H11L 109.5 . . ? N2 C117 C1I 120.0(14) . . ? N2 C117 H117 120.0 . . ? C1I C117 H117 120.0 . . ? N4 C118 H118 121.1 . . ? C97A C118 N4 117.8(16) . . ? C97A C118 H118 121.1 . . ? C107 N5 C106 119.0(8) . . ? C108 N5 C106 115.3(10) . . ? C108 N5 C107 125.8(11) . . ? N5 C106 H10C 109.5 . . ? N5 C106 H10D 109.5 . . ? N5 C106 H10E 109.5 . . ? H10C C106 H10D 109.5 . . ? H10C C106 H10E 109.5 . . ? H10D C106 H10E 109.5 . . ? N5 C107 H10F 109.5 . . ? N5 C107 H10G 109.5 . . ? N5 C107 H10H 109.5 . . ? H10F C107 H10G 109.5 . . ? H10F C107 H10H 109.5 . . ? H10G C107 H10H 109.5 . . ? O9 C108 N5 113.9(13) . . ? O9 C108 H108 123.1 . . ? N5 C108 H108 123.1 . . ? C103 N6 C104 120.8(14) . . ? C103 N6 C105 115.7(12) . . ? C105 N6 C104 123.5(14) . . ? O10 C103 N6 117.1(14) . . ? O10 C103 H103 121.4 . . ? N6 C103 H103 121.4 . . ? N6 C104 H10I 109.5 . . ? N6 C104 H10J 109.5 . . ? N6 C104 H10K 109.5 . . ? H10I C104 H10J 109.5 . . ? H10I C104 H10K 109.5 . . ? H10J C104 H10K 109.5 . . ? N6 C105 H10L 109.5 . . ? N6 C105 H10M 109.5 . . ? N6 C105 H10N 109.5 . . ? H10L C105 H10M 109.5 . . ? H10L C105 H10N 109.5 . . ? H10M C105 H10N 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 Cu1 O12 1.95(2) . ? Cu1 O14 2.39(2) . ? Cu1 N1 1.973(10) 2_645 ? Cu1 N2 2.007(9) . ? Cu1 C111 2.54(2) . ? Cu1A O21A 1.94(2) . ? Cu1A O23A 1.96(2) . ? Cu1A O24A 1.87(2) . ? Cu1A N1 2.023(11) 2_645 ? Cu1A N2 2.014(10) . ? Cu1A C1G 2.13(2) . ? Cu2 O15 2.05(2) . ? Cu2 O16 2.16(2) . ? Cu2 O18 2.022(13) . ? Cu2 N3 1.980(8) . ? Cu2 N4 2.057(8) 2_656 ? Cu2 C113 2.51(2) . ? Cu2A O11A 2.20(3) . ? Cu2A O18A 1.620(18) . ? Cu2A O19A 2.051(13) . ? Cu2A N3 2.070(8) . ? Cu2A N4 2.031(8) 2_656 ? Cu2A C1F 1.968(18) . ? O1 C33 1.390(5) . ? O1 C59 1.427(6) . ? O2 C18 1.375(6) . ? O2 C71 1.434(6) . ? O3 C19 1.368(6) . ? O3 C74 1.413(6) . ? O4 C20 1.367(6) . ? O4 C73 1.429(6) . ? O5 C27 1.379(6) . ? O5 C67 1.403(6) . ? O6 C32 1.377(6) . ? O6 C75 1.404(7) . ? O7 C24 1.395(6) . ? O7 C77 1.414(7) . ? O8 C46 1.385(6) . ? O8 C69 1.428(7) . ? O11 C111 1.249(8) . ? O11A C1E 1.27(2) . ? O12 C111 1.246(8) . ? O13 C109 1.209(13) . ? O14 C109 1.187(13) . ? O15 C113 1.297(10) . ? O15A C1E 1.289(19) . ? O16 C113 1.291(10) . ? O17 C115 1.256(8) . ? O18 C115 1.248(8) . ? O18A C1F 1.265(8) . ? O19A C1F 1.242(8) . ? O21A C1G 1.263(8) . ? O23A C1G 1.252(8) . ? O24A C1H 1.251(8) . ? O25A C1H 1.250(8) . ? N1 C85 1.348(9) . ? N1 C90 1.305(10) . ? N2 C96 1.374(14) . ? N2 C96A 1.342(15) . ? N2 C101 1.305(13) . ? N2 C117 1.358(15) . ? N3 C91 1.275(12) . ? N3 C94 1.325(11) . ? N4 C99 1.321(13) . ? N4 C99A 1.300(15) . ? N4 C100 1.337(14) . ? N4 C118 1.315(15) . ? C1 C8 1.377(6) . ? C1 C12 1.525(6) . ? C1 C17 1.408(6) . ? C1A H1AA 0.9800 . ? C1A H1AB 0.9800 . ? C1A H1AC 0.9800 . ? C1A C1E 1.37(3) . ? C1B H1BA 0.9801 . ? C1B H1BB 0.9799 . ? C1B H1BC 0.9801 . ? C1B C1F 1.543(17) . ? C1C H1CA 0.9799 . ? C1C H1CB 0.9800 . ? C1C H1CC 0.9798 . ? C1C C1G 1.517(17) . ? C1D H1DA 0.9798 . ? C1D H1DB 0.9802 . ? C1D H1DC 0.9797 . ? C1D C1H 1.453(18) . ? C1I H1I 0.9500 . ? C1I C82 1.402(14) . ? C1I C117 1.391(14) . ? C2 C7 1.394(6) . ? C2 C9 1.509(6) . ? C2 C28 1.394(6) . ? C3 C11 1.390(6) . ? C3 C25 1.515(6) . ? C3 C37 1.388(6) . ? C4 C5 1.385(6) . ? C4 C6 1.411(6) . ? C4 C10 1.522(6) . ? C5 H5 0.9500 . ? C5 C28 1.379(6) . ? C6 C7 1.381(6) . ? C6 C35 1.482(6) . ? C7 H7 0.9500 . ? C8 H8 0.9500 . ? C8 C11 1.407(6) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C9 C13 1.501(7) . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C34 1.496(7) . ? C11 C43 1.500(6) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C14 1.492(7) . ? C13 C20 1.408(7) . ? C13 C21 1.387(6) . ? C14 C19 1.396(7) . ? C14 C23 1.402(7) . ? C15 C18 1.387(7) . ? C15 C25 1.524(7) . ? C15 C45 1.391(6) . ? C16 C27 1.401(7) . ? C16 C36 1.516(7) . ? C16 C39 1.386(7) . ? C17 C37 1.416(6) . ? C17 C44 1.487(6) . ? C18 C41 1.382(7) . ? C19 C42 1.396(7) . ? C20 C39 1.383(7) . ? C21 H21 0.9500 . ? C21 C27 1.386(7) . ? C22 C32 1.380(7) . ? C22 C36 1.518(7) . ? C22 C41 1.403(7) . ? C23 H23 0.9500 . ? C23 C46 1.391(7) . ? C24 C26 1.380(7) . ? C24 C30 1.381(7) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C29 1.377(7) . ? C26 C48 1.509(7) . ? C28 C38 1.496(6) . ? C29 H29 0.9500 . ? C29 C33 1.393(7) . ? C30 H30 0.9500 . ? C30 C34 1.393(6) . ? C31 C42 1.378(7) . ? C31 C46 1.405(7) . ? C31 C48 1.490(7) . ? C32 C45 1.391(7) . ? C33 C34 1.398(7) . ? C35 C40 1.390(7) . ? C35 C53 1.385(7) . ? C36 H36A 0.9900 . ? C36 H36B 0.9900 . ? C37 H37 0.9500 . ? C38 C51 1.393(7) . ? C38 C52 1.390(7) . ? C39 H39 0.9500 . ? C40 H40 0.9500 . ? C40 C68 1.372(7) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C47 1.385(7) . ? C43 C65 1.375(7) . ? C44 C56 1.378(7) . ? C44 C63 1.392(7) . ? C45 H45 0.9500 . ? C47 H47 0.9500 . ? C47 C57 1.398(7) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 H49 0.9500 . ? C49 C53 1.384(7) . ? C49 C54 1.382(8) . ? C50 C55 1.387(7) . ? C50 C61 1.384(8) . ? C50 C70 1.483(7) . ? C51 H51 0.9500 . ? C51 C61 1.381(7) . ? C52 H52 0.9500 . ? C52 C55 1.396(7) . ? C53 H53 0.9500 . ? C54 C68 1.420(8) . ? C54 C76 1.482(8) . ? C55 H55 0.9500 . ? C56 H56 0.9500 . ? C56 C58 1.380(7) . ? C57 H57 0.9500 . ? C57 C62 1.388(8) . ? C58 H58 0.9500 . ? C58 C66 1.374(8) . ? C59 H59A 0.9900 . ? C59 H59B 0.9900 . ? C59 C83 1.501(8) . ? C60 H60 0.9500 . ? C60 C63 1.391(7) . ? C60 C66 1.398(8) . ? C61 H61 0.9500 . ? C62 C64 1.385(8) . ? C62 C82 1.473(7) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C64 C65 1.376(7) . ? C65 H65 0.9500 . ? C66 C72 1.485(7) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C67 C78 1.503(8) . ? C68 H68 0.9500 . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C69 C81 1.511(8) . ? C70 C79 1.361(9) . ? C70 C86 1.410(9) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C71 C89 1.520(8) . ? C72 C87 1.359(11) . ? C72 C88 1.372(10) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C73 C84 1.529(9) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C74 C80 1.497(9) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C75 C92 1.522(8) . ? C76 C97 1.400(13) . ? C76 C97A 1.350(15) . ? C76 C98 1.343(13) . ? C76 C98A 1.349(15) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C77 C93 1.519(8) . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 H79 0.9500 . ? C79 C85 1.398(8) . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 C95 1.422(13) . ? C82 C95A 1.395(15) . ? C82 C102 1.363(12) . ? C83 H83A 0.9800 . ? C83 H83B 0.9800 . ? C83 H83C 0.9800 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C86 C90 1.384(9) . ? C87 H87 0.9500 . ? C87 C94 1.408(9) . ? C88 H88 0.9500 . ? C88 C91 1.449(10) . ? C89 H89A 0.9800 . ? C89 H89B 0.9800 . ? C89 H89C 0.9800 . ? C90 H90 0.9500 . ? C91 H91 0.9500 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? C93 H93A 0.9800 . ? C93 H93B 0.9800 . ? C93 H93C 0.9800 . ? C94 H94 0.9500 . ? C95 H95 0.9500 . ? C95 C96 1.365(13) . ? C95A H95A 0.9500 . ? C95A C96A 1.358(14) . ? C96 H96 0.9500 . ? C96A H96A 0.9500 . ? C97 H97 0.9500 . ? C97 C100 1.336(13) . ? C97A H97A 0.9500 . ? C97A C118 1.309(14) . ? C98 H98 0.9500 . ? C98 C99 1.430(13) . ? C98A H98A 0.9500 . ? C98A C99A 1.451(15) . ? C99 H99 0.9500 . ? C99A H99A 0.9500 . ? C100 H100 0.9500 . ? C101 H101 0.9500 . ? C101 C102 1.376(13) . ? C102 H102 0.9500 . ? C109 C110 1.489(18) . ? C110 H11A 0.9800 . ? C110 H11B 0.9800 . ? C110 H11C 0.9800 . ? C111 C112 1.538(17) . ? C112 H11D 1.0975 . ? C112 H11E 0.9398 . ? C112 H11F 0.7839 . ? C113 C114 1.496(17) . ? C114 H11G 0.9800 . ? C114 H11H 0.9800 . ? C114 H11I 0.9800 . ? C115 C116 1.49(2) . ? C116 H11J 0.9800 . ? C116 H11K 0.9800 . ? C116 H11L 0.9800 . ? C117 H117 0.9500 . ? C118 H118 0.9500 . ? O9 C108 1.184(9) . ? N5 C106 1.465(8) . ? N5 C107 1.463(8) . ? N5 C108 1.402(9) . ? C106 H10C 0.9800 . ? C106 H10D 0.9800 . ? C106 H10E 0.9800 . ? C107 H10F 0.9800 . ? C107 H10G 0.9800 . ? C107 H10H 0.9800 . ? C108 H108 0.9500 . ? O10 C103 1.190(9) . ? N6 C103 1.411(9) . ? N6 C104 1.482(9) . ? N6 C105 1.479(9) . ? C103 H103 0.9500 . ? C104 H10I 0.9800 . ? C104 H10J 0.9800 . ? C104 H10K 0.9800 . ? C105 H10L 0.9800 . ? C105 H10M 0.9800 . ? C105 H10N 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 Cu1 O12 C111 O11 -28(2) . . . . ? Cu1 O12 C111 C112 156.8(13) . . . . ? Cu1 O14 C109 O13 -15(3) . . . . ? Cu1 O14 C109 C110 178.6(12) . . . . ? Cu1 N1 C85 C79 175.1(7) 2_655 . . . ? Cu1 N1 C90 C86 -177.4(8) 2_655 . . . ? Cu1 N2 C96 C95 174.0(14) . . . . ? Cu1 N2 C101 C102 -174.7(14) . . . . ? Cu1A O21A C1G O23A 16.6(18) . . . . ? Cu1A O21A C1G C1C -166.1(16) . . . . ? Cu1A O23A C1G O21A -16.5(18) . . . . ? Cu1A O23A C1G C1C 165.7(12) . . . . ? Cu1A O24A C1H O25A -180(2) . . . . ? Cu1A O24A C1H C1D 4(3) . . . . ? Cu1A N1 C85 C79 178.9(7) 2_655 . . . ? Cu1A N1 C90 C86 178.9(8) 2_655 . . . ? Cu1A N2 C96A C95A -175.0(17) . . . . ? Cu1A N2 C117 C1I 178.8(15) . . . . ? Cu2 O15 C113 O16 -1.8(16) . . . . ? Cu2 O15 C113 C114 178.9(15) . . . . ? Cu2 O16 C113 O15 1.7(15) . . . . ? Cu2 O16 C113 C114 -179.1(19) . . . . ? Cu2 O18 C115 O17 27(3) . . . . ? Cu2 O18 C115 C116 -146(2) . . . . ? Cu2 N3 C91 C88 178.4(7) . . . . ? Cu2 N3 C94 C87 -176.9(7) . . . . ? Cu2 N4 C99 C98 162.2(14) 2_646 . . . ? Cu2 N4 C100 C97 -167.0(12) 2_646 . . . ? Cu2A O11A C1E O15A 16(4) . . . . ? Cu2A O11A C1E C1A 169(2) . . . . ? Cu2A O18A C1F O19A 16.1(18) . . . . ? Cu2A O18A C1F C1B -154.8(16) . . . . ? Cu2A O19A C1F O18A -13.6(15) . . . . ? Cu2A O19A C1F C1B 157.7(16) . . . . ? Cu2A N3 C91 C88 -175.1(6) . . . . ? Cu2A N3 C94 C87 175.8(7) . . . . ? Cu2A N4 C99A C98A -171.1(14) 2_646 . . . ? Cu2A N4 C118 C97A 174.3(15) 2_646 . . . ? O1 C33 C34 C10 2.8(6) . . . . ? O1 C33 C34 C30 -178.8(4) . . . . ? O2 C18 C41 C22 -180.0(4) . . . . ? O3 C19 C42 C31 -177.3(4) . . . . ? O4 C20 C39 C16 179.6(4) . . . . ? O6 C32 C45 C15 179.2(5) . . . . ? O7 C24 C26 C29 -177.3(4) . . . . ? O7 C24 C26 C48 4.8(7) . . . . ? O7 C24 C30 C34 179.7(4) . . . . ? O19A Cu2A O18A C1F -7.7(9) . . . . ? O21A Cu1A O24A C1H -13(3) . . . . ? O23A Cu1A O24A C1H 176(2) . . . . ? N1 Cu1A O24A C1H -111(2) 2_645 . . . ? N2 Cu1A O24A C1H 90(2) . . . . ? N2 C101 C102 C82 1(3) . . . . ? N3 Cu2A O18A C1F -107.9(9) . . . . ? N4 Cu2A O18A C1F 95.7(9) 2_656 . . . ? C1 C8 C11 C3 0.3(7) . . . . ? C1 C8 C11 C43 177.2(5) . . . . ? C1 C12 C14 C19 -87.3(6) . . . . ? C1 C12 C14 C23 94.5(5) . . . . ? C1 C17 C37 C3 -0.7(7) . . . . ? C1 C17 C44 C56 -64.1(7) . . . . ? C1 C17 C44 C63 111.0(6) . . . . ? C1I C82 C95A C96A 18(3) . . . . ? C2 C9 C13 C20 -89.8(5) . . . . ? C2 C9 C13 C21 92.9(5) . . . . ? C2 C28 C38 C51 -64.3(7) . . . . ? C2 C28 C38 C52 114.3(6) . . . . ? C3 C11 C43 C47 -60.9(7) . . . . ? C3 C11 C43 C65 119.7(6) . . . . ? C4 C5 C28 C2 0.3(8) . . . . ? C4 C5 C28 C38 177.4(5) . . . . ? C4 C6 C7 C2 -1.6(7) . . . . ? C4 C6 C35 C40 -58.2(7) . . . . ? C4 C6 C35 C53 120.3(5) . . . . ? C4 C10 C34 C30 95.5(5) . . . . ? C4 C10 C34 C33 -86.2(5) . . . . ? C5 C4 C6 C7 3.5(7) . . . . ? C5 C4 C6 C35 -175.6(4) . . . . ? C5 C4 C10 C34 88.7(5) . . . . ? C5 C28 C38 C51 118.6(6) . . . . ? C5 C28 C38 C52 -62.7(7) . . . . ? C6 C4 C5 C28 -2.9(7) . . . . ? C6 C4 C10 C34 -88.8(6) . . . . ? C6 C35 C40 C68 174.5(5) . . . . ? C6 C35 C53 C49 -174.6(5) . . . . ? C7 C2 C9 C13 86.3(6) . . . . ? C7 C2 C28 C5 1.7(7) . . . . ? C7 C2 C28 C38 -175.3(5) . . . . ? C7 C6 C35 C40 122.7(5) . . . . ? C7 C6 C35 C53 -58.8(7) . . . . ? C8 C1 C12 C14 78.0(6) . . . . ? C8 C1 C17 C37 3.4(7) . . . . ? C8 C1 C17 C44 -172.5(5) . . . . ? C8 C11 C43 C47 122.4(5) . . . . ? C8 C11 C43 C65 -57.0(7) . . . . ? C9 C2 C7 C6 179.7(4) . . . . ? C9 C2 C28 C5 -179.1(5) . . . . ? C9 C2 C28 C38 3.8(8) . . . . ? C9 C13 C20 O4 4.0(7) . . . . ? C9 C13 C20 C39 -174.7(4) . . . . ? C9 C13 C21 C27 176.0(4) . . . . ? C10 C4 C5 C28 179.4(4) . . . . ? C10 C4 C6 C7 -179.0(4) . . . . ? C10 C4 C6 C35 1.9(7) . . . . ? C11 C3 C25 C15 -82.8(6) . . . . ? C11 C3 C37 C17 -2.3(7) . . . . ? C11 C43 C47 C57 177.3(5) . . . . ? C11 C43 C65 C64 -177.0(5) . . . . ? C12 C1 C8 C11 179.4(4) . . . . ? C12 C1 C17 C37 -179.4(4) . . . . ? C12 C1 C17 C44 4.7(8) . . . . ? C12 C14 C19 O3 1.4(7) . . . . ? C12 C14 C19 C42 -176.0(4) . . . . ? C12 C14 C23 C46 176.7(4) . . . . ? C13 C20 C39 C16 -1.8(7) . . . . ? C13 C21 C27 O5 -178.5(4) . . . . ? C13 C21 C27 C16 -0.9(7) . . . . ? C14 C19 C42 C31 -0.1(7) . . . . ? C14 C23 C46 O8 -177.4(4) . . . . ? C14 C23 C46 C31 -1.0(7) . . . . ? C15 C18 C41 C22 -2.0(7) . . . . ? C17 C1 C8 C11 -3.3(7) . . . . ? C17 C1 C12 C14 -99.3(6) . . . . ? C17 C44 C56 C58 174.0(5) . . . . ? C17 C44 C63 C60 -174.3(5) . . . . ? C18 O2 C71 C89 179.7(5) . . . . ? C18 C15 C25 C3 -85.9(5) . . . . ? C18 C15 C45 C32 0.3(7) . . . . ? C19 O3 C74 C80 -175.4(5) . . . . ? C19 C14 C23 C46 -1.7(7) . . . . ? C20 O4 C73 C84 -177.9(5) . . . . ? C20 C13 C21 C27 -1.4(7) . . . . ? C21 C13 C20 O4 -178.6(4) . . . . ? C21 C13 C20 C39 2.7(7) . . . . ? C22 C32 C45 C15 -2.5(7) . . . . ? C23 C14 C19 O3 179.7(4) . . . . ? C23 C14 C19 C42 2.2(7) . . . . ? C24 O7 C77 C93 -178.3(6) . . . . ? C24 C26 C29 C33 -2.6(7) . . . . ? C24 C26 C48 C31 -97.1(6) . . . . ? C24 C30 C34 C10 176.5(4) . . . . ? C24 C30 C34 C33 -1.9(7) . . . . ? C25 C3 C11 C8 -179.1(4) . . . . ? C25 C3 C11 C43 4.3(8) . . . . ? C25 C3 C37 C17 179.2(4) . . . . ? C25 C15 C18 O2 5.0(6) . . . . ? C25 C15 C18 C41 -173.2(4) . . . . ? C25 C15 C45 C32 175.3(4) . . . . ? C26 C24 C30 C34 -2.2(7) . . . . ? C26 C29 C33 O1 -178.8(4) . . . . ? C26 C29 C33 C34 -1.6(7) . . . . ? C27 O5 C67 C78 174.9(5) . . . . ? C27 C16 C36 C22 -90.1(6) . . . . ? C27 C16 C39 C20 -0.5(7) . . . . ? C28 C2 C7 C6 -1.1(7) . . . . ? C28 C2 C9 C13 -92.8(6) . . . . ? C28 C38 C51 C61 177.3(5) . . . . ? C28 C38 C52 C55 -176.8(5) . . . . ? C29 C26 C48 C31 85.0(6) . . . . ? C29 C33 C34 C10 -174.7(4) . . . . ? C29 C33 C34 C30 3.8(7) . . . . ? C30 C24 C26 C29 4.4(7) . . . . ? C30 C24 C26 C48 -173.4(4) . . . . ? C32 O6 C75 C92 -178.4(6) . . . . ? C32 C22 C36 C16 -97.2(6) . . . . ? C32 C22 C41 C18 -0.1(7) . . . . ? C33 O1 C59 C83 -173.9(5) . . . . ? C35 C6 C7 C2 177.6(5) . . . . ? C35 C40 C68 C54 -0.2(8) . . . . ? C36 C16 C27 O5 1.7(6) . . . . ? C36 C16 C27 C21 -176.1(4) . . . . ? C36 C16 C39 C20 177.4(4) . . . . ? C36 C22 C32 O6 3.5(7) . . . . ? C36 C22 C32 C45 -174.9(4) . . . . ? C36 C22 C41 C18 177.2(4) . . . . ? C37 C3 C11 C8 2.5(7) . . . . ? C37 C3 C11 C43 -174.2(5) . . . . ? C37 C3 C25 C15 95.6(5) . . . . ? C37 C17 C44 C56 120.1(6) . . . . ? C37 C17 C44 C63 -64.8(7) . . . . ? C38 C51 C61 C50 -1.2(9) . . . . ? C38 C52 C55 C50 0.1(9) . . . . ? C39 C16 C27 O5 179.7(4) . . . . ? C39 C16 C27 C21 1.9(7) . . . . ? C39 C16 C36 C22 92.0(6) . . . . ? C40 C35 C53 C49 4.0(8) . . . . ? C41 C22 C32 O6 -179.3(4) . . . . ? C41 C22 C32 C45 2.3(7) . . . . ? C41 C22 C36 C16 85.6(6) . . . . ? C42 C31 C46 O8 179.8(4) . . . . ? C42 C31 C46 C23 3.1(7) . . . . ? C42 C31 C48 C26 91.5(6) . . . . ? C43 C47 C57 C62 0.6(8) . . . . ? C44 C17 C37 C3 175.4(5) . . . . ? C44 C56 C58 C66 -0.1(9) . . . . ? C45 C15 C18 O2 180.0(4) . . . . ? C45 C15 C18 C41 1.8(7) . . . . ? C45 C15 C25 C3 99.2(5) . . . . ? C46 O8 C69 C81 175.2(5) . . . . ? C46 C31 C42 C19 -2.5(7) . . . . ? C46 C31 C48 C26 -90.1(6) . . . . ? C47 C43 C65 C64 3.6(8) . . . . ? C47 C57 C62 C64 1.9(9) . . . . ? C47 C57 C62 C82 -174.0(6) . . . . ? C48 C26 C29 C33 175.3(4) . . . . ? C48 C31 C42 C19 175.9(5) . . . . ? C48 C31 C46 O8 1.3(7) . . . . ? C48 C31 C46 C23 -175.3(4) . . . . ? C49 C54 C68 C40 4.5(8) . . . . ? C49 C54 C76 C97 34.8(13) . . . . ? C49 C54 C76 C97A -0.5(15) . . . . ? C49 C54 C76 C98 -136.3(12) . . . . ? C49 C54 C76 C98A -158.5(14) . . . . ? C50 C70 C79 C85 -178.8(6) . . . . ? C50 C70 C86 C90 176.8(6) . . . . ? C51 C38 C52 C55 1.9(8) . . . . ? C52 C38 C51 C61 -1.3(8) . . . . ? C53 C35 C40 C68 -4.0(8) . . . . ? C53 C49 C54 C68 -4.5(9) . . . . ? C53 C49 C54 C76 173.9(6) . . . . ? C54 C49 C53 C35 0.3(9) . . . . ? C54 C76 C97 C100 176.2(13) . . . . ? C54 C76 C97A C118 174.6(17) . . . . ? C54 C76 C98 C99 177.4(13) . . . . ? C54 C76 C98A C99A -173.1(15) . . . . ? C55 C50 C61 C51 3.2(9) . . . . ? C55 C50 C70 C79 -29.9(9) . . . . ? C55 C50 C70 C86 151.0(6) . . . . ? C56 C44 C63 C60 1.1(8) . . . . ? C56 C58 C66 C60 1.4(9) . . . . ? C56 C58 C66 C72 -175.9(6) . . . . ? C57 C62 C64 C65 -1.6(9) . . . . ? C57 C62 C82 C1I 170.3(11) . . . . ? C57 C62 C82 C95 33.0(13) . . . . ? C57 C62 C82 C95A 10.6(15) . . . . ? C57 C62 C82 C102 -144.0(11) . . . . ? C58 C66 C72 C87 147.3(7) . . . . ? C58 C66 C72 C88 -28.4(9) . . . . ? C59 O1 C33 C29 -4.5(7) . . . . ? C59 O1 C33 C34 178.1(4) . . . . ? C60 C66 C72 C87 -29.9(10) . . . . ? C60 C66 C72 C88 154.3(6) . . . . ? C61 C50 C55 C52 -2.6(9) . . . . ? C61 C50 C70 C79 149.7(6) . . . . ? C61 C50 C70 C86 -29.5(9) . . . . ? C62 C64 C65 C43 -1.1(9) . . . . ? C62 C82 C95 C96 176.8(12) . . . . ? C62 C82 C95A C96A 178.6(15) . . . . ? C62 C82 C102 C101 -178.0(13) . . . . ? C63 C44 C56 C58 -1.1(8) . . . . ? C63 C60 C66 C58 -1.5(9) . . . . ? C63 C60 C66 C72 175.8(6) . . . . ? C64 C62 C82 C1I -5.4(14) . . . . ? C64 C62 C82 C95 -142.7(11) . . . . ? C64 C62 C82 C95A -165.2(13) . . . . ? C64 C62 C82 C102 40.2(13) . . . . ? C65 C43 C47 C57 -3.3(8) . . . . ? C66 C60 C63 C44 0.2(9) . . . . ? C66 C72 C87 C94 -175.2(7) . . . . ? C66 C72 C88 C91 175.5(6) . . . . ? C67 O5 C27 C16 -178.8(4) . . . . ? C67 O5 C27 C21 -1.1(7) . . . . ? C68 C54 C76 C97 -146.8(10) . . . . ? C68 C54 C76 C97A 177.9(12) . . . . ? C68 C54 C76 C98 42.1(14) . . . . ? C68 C54 C76 C98A 20.0(16) . . . . ? C69 O8 C46 C23 2.4(7) . . . . ? C69 O8 C46 C31 -174.2(5) . . . . ? C70 C50 C55 C52 176.9(6) . . . . ? C70 C50 C61 C51 -176.3(5) . . . . ? C70 C79 C85 N1 2.9(11) . . . . ? C70 C86 C90 N1 1.4(13) . . . . ? C71 O2 C18 C15 -177.1(4) . . . . ? C71 O2 C18 C41 0.9(7) . . . . ? C72 C87 C94 N3 0.4(13) . . . . ? C72 C88 C91 N3 -0.8(13) . . . . ? C73 O4 C20 C13 -177.7(5) . . . . ? C73 O4 C20 C39 0.9(7) . . . . ? C74 O3 C19 C14 176.2(5) . . . . ? C74 O3 C19 C42 -6.5(7) . . . . ? C75 O6 C32 C22 -179.7(5) . . . . ? C75 O6 C32 C45 -1.4(8) . . . . ? C76 C54 C68 C40 -174.0(5) . . . . ? C76 C97 C100 N4 8(3) . . . . ? C76 C97A C118 N4 10(3) . . . . ? C76 C98 C99 N4 6(3) . . . . ? C76 C98A C99A N4 -14(3) . . . . ? C77 O7 C24 C26 178.7(5) . . . . ? C77 O7 C24 C30 -3.1(8) . . . . ? C79 C70 C86 C90 -2.4(10) . . . . ? C82 C1I C117 N2 -4(3) . . . . ? C82 C62 C64 C65 174.2(6) . . . . ? C82 C95 C96 N2 1(2) . . . . ? C82 C95A C96A N2 -3(3) . . . . ? C85 N1 C90 C86 1.9(13) . . . . ? C86 C70 C79 C85 0.4(10) . . . . ? C87 C72 C88 C91 -0.4(10) . . . . ? C88 C72 C87 C94 0.6(11) . . . . ? C90 N1 C85 C79 -4.0(12) . . . . ? C91 N3 C94 C87 -1.6(14) . . . . ? C94 N3 C91 C88 1.8(15) . . . . ? C95 C82 C102 C101 5(2) . . . . ? C96 N2 C101 C102 -6(2) . . . . ? C96A N2 C117 C1I 19(3) . . . . ? C97 C76 C98 C99 6(2) . . . . ? C97A C76 C98A C99A 25(3) . . . . ? C98 C76 C97 C100 -12(2) . . . . ? C98A C76 C97A C118 -25(3) . . . . ? C99 N4 C100 C97 4(3) . . . . ? C99A N4 C118 C97A 6(3) . . . . ? C100 N4 C99 C98 -10(2) . . . . ? C101 N2 C96 C95 5(2) . . . . ? C102 C82 C95 C96 -6(2) . . . . ? C117 N2 C96A C95A -16(3) . . . . ? C117 C1I C82 C62 -175.4(14) . . . . ? C117 C1I C82 C95A -14(2) . . . . ? C118 N4 C99A C98A -3(3) . . . . ? C106 N5 C108 O9 1(2) . . . . ? C107 N5 C108 O9 -178.3(14) . . . . ? C104 N6 C103 O10 -177.6(13) . . . . ? C105 N6 C103 O10 1.3(19) . . . . ? 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 -0.146 0.000 0.000 441.1 60.9 '6 H2O' 2 -0.636 0.000 0.500 1250.3 301.0 '6 DMF,6 H2O' 3 -0.624 0.500 0.000 1250.3 301.0 '6 DMF,6 H2O' 4 0.024 0.500 0.500 441.1 60.9 '6 H2O'