#------------------------------------------------------------------------------ #$Date: 2026-06-21 01:16:50 +0100 (Sun, 21 Jun 2026) $ #$Revision: 306607 $ #$URL: svn://www.crystallography.net/cod/cif/1/57/74/1577423.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_1577423 loop_ _publ_author_name 'Xiang, Zongchen' 'Zuo, Yang' 'Zhai, Xinru' 'Ma, Along' 'Zhu, Yu' 'Kang, Yikun' 'Ma, Xiaoshuang' 'Wang, Shuxin' _publ_section_title ; Ligand-Controlled Engineering of Cu--H Active Sites on Cu25 Hydride Nanoclusters for Efficient CO2 Electroreduction ; _journal_name_full Nanoscale _journal_paper_doi 10.1039/D6NR01258B _journal_year 2026 _chemical_formula_moiety 'C108 H54 Cu25 F36 S18, 3(C24 H20 P), 3(C7 H8), 0.5[CH2Cl2], 0.5[C7H8]' _chemical_formula_sum 'C412 H288 Cl2 Cu50 F72 P S' _chemical_formula_weight 9917.34 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2026-03-25 _audit_creation_method ; Olex2 1.5 (compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314) ; _audit_update_record ; 2026-03-26 deposited with the CCDC. 2026-06-15 downloaded from the CCDC. ; _cell_angle_alpha 81.236(2) _cell_angle_beta 85.8980(10) _cell_angle_gamma 65.669(2) _cell_formula_units_Z 1 _cell_length_a 19.1237(8) _cell_length_b 19.9019(10) _cell_length_c 32.3253(15) _cell_measurement_reflns_used 9744 _cell_measurement_temperature 170 _cell_measurement_theta_max 27.130 _cell_measurement_theta_min 2.232 _cell_volume 11078.8(9) _computing_cell_refinement 'SAINT V8.40B (?, 2016)' _computing_data_reduction 'SAINT V8.40B (?, 2016)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 170 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0717 _diffrn_reflns_av_unetI/netI 0.0424 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 38 _diffrn_reflns_limit_l_min -38 _diffrn_reflns_number 257648 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_theta_full 24.999 _diffrn_reflns_theta_max 24.999 _diffrn_reflns_theta_min 2.145 _diffrn_source_current 1.4 _diffrn_source_power 0.07 _diffrn_source_voltage 50.0 _exptl_absorpt_coefficient_mu 2.436 _exptl_absorpt_correction_T_max 0.0619 _exptl_absorpt_correction_T_min 0.0330 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1554 before and 0.0592 after correction. The Ratio of minimum to maximum transmission is 0.5331. The \l/2 correction factor is Not present. ; _exptl_crystal_colour red _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 1.486 _exptl_crystal_description block _exptl_crystal_F_000 4923 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _refine_diff_density_max 1.407 _refine_diff_density_min -1.087 _refine_diff_density_rms 0.096 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.077 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2525 _refine_ls_number_reflns 38944 _refine_ls_number_restraints 4490 _refine_ls_restrained_S_all 1.032 _refine_ls_R_factor_all 0.0637 _refine_ls_R_factor_gt 0.0421 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1188 _refine_ls_wR_factor_ref 0.1266 _reflns_Friedel_coverage 0.000 _reflns_number_gt 28767 _reflns_number_total 38944 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d6nr01258b2.cif _cod_data_source_block mal20241227b _cod_database_code 1577423 _shelx_shelxl_version_number 2018/3 _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 0.793 _shelx_estimated_absorpt_t_min 0.711 _olex2_refinement_description ; 1. Rigid bond restraints Cu3, S16 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005 Cu23, S6 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005 Cu21, S8 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 Cu23, S10 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 Cu2, S12 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 Cu5, S12 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 Cu5, S14 with sigma for 1-2 distances of 0.0005 and sigma for 1-3 distances of 0.0005 2. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A C67 \\sim C135 \\sim C17 \\sim C137 \\sim C69 \\sim C139: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C135 \\sim C17 \\sim C137 \\sim C69 \\sim C139 \\sim C67: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A C147 \\sim C37 \\sim C175 \\sim C23 \\sim C93 \\sim C99: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A 3. Rigid body (RIGU) restrains All non-hydrogen atoms with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 C67, C135, C17, C137, C69, C139 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001 4. Others Sof(H194)=Sof(F9)=1-FVAR(1) Sof(F17)=Sof(H63)=FVAR(1) 5.a Aromatic/amide H refined with riding coordinates: C6(H6), C24(H24), C26(H26), C30(H30), C34(H34), C38(H38), C46(H46), C48(H48), C52(H52), C54(H54), C56(H56), C68(H68), C70(H70), C72(H72), C74(H74), C78(H78), C80(H80), C82(H82), C84(H84), C100(H100), C104(H104), C108(H108), C112(H112), C122(H122), C124(H124), C126(H126), C130(H130), C132(H132), C134(H134), C140(H140), C144(H144), C146(H146), C148(H148), C150(H150), C152(H152), C156(H156), C164(H164), C166(H166), C172(H172), C174(H174), C176(H176), C182(H182), C184(H184), C186(H186), C188(H188), C190(H190), C192(H192), C194(H194), C196(H196), C198(H198), C200(H200), C201(H201), C101(H101), C51(H51), C103(H103), C13(H13), C53(H53), C109(H109), C55(H55), C111(H111), C7(H7), C113(H113), C57(H57), C115(H115), C29(H29), C117(H117), C119(H119), C15(H15), C121(H121), C31(H31), C63(H63), C127(H127), C2(H2), C129(H129), C65(H65), C131(H131), C33(H33), C67(H67), C17(H17), C137(H137), C69(H69), C139(H139), C35(H35), C141(H141), C9(H9), C145(H145), C73(H73), C37(H37), C149(H149), C75(H75), C151(H151), C19(H19), C153(H153), C77(H77), C155(H155), C39(H39), C79(H79), C5(H5), C161(H161), C163(H163), C41(H41), C83(H83), C167(H167), C21(H21), C169(H169), C85(H85), C171(H171), C173(H173), C87(H87), C175(H175), C11(H11), C177(H177), C179(H179), C45(H45), C181(H181), C91(H91), C183(H183), C23(H23), C185(H185), C93(H93), C47(H47), C189(H189), C95(H95), C191(H191), C3(H3), C193(H193), C195(H195), C49(H49), C197(H197), C99(H99) 5.b Fitted hexagon refined as free rotating group: C67(C135,C17,C137,C69,C139), C89(C179,C45,C181,C91,C183), C189(C95,C191,C3, C193,C97) 5.c Idealised Me refined as rotating group: C43(H43A,H43B,H43C), C199(H19A,H19B,H19C), C25(H25A,H25B,H25C) ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL mal20241227b_a.res in P-1 mal20241227b.res created by SHELXL-2018/3 at 20:08:29 on 27-Dec-2024 REM Old TITL MAL20241227b in P-1 REM SHELXT solution in P-1: R1 0.136, Rweak 0.007, Alpha 0.075 REM 0.000 for 0 systematic absences, Orientation as input REM Formula found by SHELXT: C458 F47 S42 Cu50 CELL 0.71073 19.1237 19.9019 32.3253 81.236 85.898 65.669 ZERR 1 0.0008 0.001 0.0015 0.002 0.001 0.002 LATT 1 SFAC C H Cl Cu F S P UNIT 412 288 2 50 72 1 1 SIMU SIMU 0.001 0.002 2 C67 C135 C17 C137 C69 C139 RIGU DELU 0.0005 0.0005 Cu3 S16 RIGU 0.001 0.001 C67 C135 C17 C137 C69 C139 DELU 0.0005 0.0005 Cu23 S6 DELU 0.001 0.001 Cu21 S8 SIMU 0.001 0.002 2 C135 C17 C137 C69 C139 C67 SIMU 0.001 0.002 2 C147 C37 C175 C23 C93 C99 DELU 0.001 0.001 Cu23 S10 DELU 0.001 0.001 Cu2 S12 DELU 0.001 0.001 Cu5 S12 DELU 0.0005 0.0005 Cu5 S14 L.S. 6 0 0 PLAN 52 SIZE 0.1 0.1 0.15 TEMP -103.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 53 acta OMIT 0 50 OMIT -5 -6 2 OMIT -3 -4 2 OMIT -3 2 7 OMIT -3 4 6 OMIT -2 -3 2 OMIT -2 -1 1 OMIT -2 2 0 OMIT -1 -3 1 OMIT -1 -3 3 OMIT -1 -2 1 OMIT -1 -2 2 OMIT -1 1 0 OMIT -1 2 0 OMIT -1 2 1 OMIT -1 2 4 OMIT -1 4 7 OMIT 0 -3 2 OMIT 0 -1 4 OMIT 0 1 3 OMIT 0 2 2 OMIT 0 3 1 OMIT 0 5 7 OMIT 1 -1 1 OMIT 1 0 3 OMIT 1 0 4 OMIT 1 2 0 OMIT 1 2 1 OMIT 1 2 2 OMIT 1 2 4 OMIT 1 3 2 OMIT 2 0 1 OMIT 2 0 4 OMIT 2 2 3 OMIT 2 3 1 OMIT 2 3 3 OMIT 2 4 2 OMIT 3 -1 3 OMIT 3 1 1 OMIT 3 4 1 OMIT 5 2 2 REM REM REM WGHT 0.073600 FVAR 0.14493 0.48723 CU1 4 0.836330 0.161519 0.767020 11.00000 0.02490 0.02627 = 0.02436 -0.00319 0.00021 -0.00997 CU4 4 0.905797 0.250129 0.740665 11.00000 0.03117 0.02878 = 0.02584 -0.00087 0.00063 -0.01363 CU6 4 0.950612 0.055538 0.733668 11.00000 0.02540 0.02852 = 0.02945 -0.00266 -0.00012 -0.00777 CU8 4 0.877706 0.170958 0.687549 11.00000 0.02992 0.02785 = 0.02484 -0.00155 0.00170 -0.01161 CU10 4 0.877842 0.099957 0.842625 11.00000 0.03164 0.03283 = 0.02615 -0.00163 -0.00375 -0.01399 CU12 4 0.868153 0.238074 0.815429 11.00000 0.03128 0.02954 = 0.02688 -0.00675 0.00216 -0.01155 CU14 4 0.726538 0.276681 0.793542 11.00000 0.03019 0.03031 = 0.02738 -0.00680 0.00121 -0.00958 CU16 4 0.759516 0.284220 0.718190 11.00000 0.02810 0.02734 = 0.02664 -0.00058 0.00037 -0.00986 CU18 4 0.695017 0.199739 0.744592 11.00000 0.02741 0.03142 = 0.03134 -0.00483 -0.00112 -0.01261 CU20 4 0.856416 0.026135 0.793866 11.00000 0.03371 0.02614 = 0.03102 -0.00547 0.00238 -0.01213 CU22 4 0.978924 0.131060 0.783674 11.00000 0.02445 0.02858 = 0.03086 -0.00270 -0.00109 -0.00759 CU24 4 0.807863 0.092703 0.712737 11.00000 0.02817 0.03347 = 0.03057 -0.00568 0.00025 -0.01445 CU25 4 0.998927 -0.069631 0.785033 11.00000 0.03017 0.03703 = 0.03539 0.00227 -0.00081 -0.01135 CU13 4 0.744049 0.129665 0.821537 11.00000 0.02441 0.03626 = 0.03155 -0.00166 0.00287 -0.00966 CU7 4 1.027611 0.017288 0.843832 11.00000 0.03383 0.03114 = 0.03734 -0.00074 0.00578 -0.01064 CU15 4 0.843641 0.193034 0.897308 11.00000 0.04070 0.03451 = 0.03180 -0.00588 0.00680 -0.01397 CU2 4 0.988623 0.213630 0.673358 11.00000 0.03231 0.04429 = 0.03823 -0.01469 0.00707 -0.01700 CU17 4 0.631996 0.108024 0.786684 11.00000 0.03889 0.03801 = 0.03414 -0.00408 -0.00102 -0.01815 CU9 4 0.763551 -0.007671 0.755054 11.00000 0.03367 0.04746 = 0.03699 0.00210 -0.00305 -0.02129 CU19 4 0.767685 0.265346 0.639571 11.00000 0.03423 0.04195 = 0.03529 -0.00937 -0.00559 -0.00821 CU5 4 0.805987 0.388641 0.723178 11.00000 0.03736 0.03542 = 0.04951 -0.01421 0.00107 -0.01338 CU21 4 0.769533 0.382708 0.811977 11.00000 0.03680 0.03050 = 0.04864 0.00229 -0.00574 -0.01244 CU11 4 0.674655 0.243600 0.867733 11.00000 0.04893 0.04033 = 0.03170 -0.00535 0.00310 -0.02094 CU23 4 1.085425 0.072483 0.723035 11.00000 0.04977 0.05166 = 0.03697 -0.00708 0.01173 -0.02990 CU3 4 0.677329 0.172422 0.666143 11.00000 0.05194 0.04208 = 0.02923 -0.00330 -0.00267 -0.01042 S1 6 0.888596 -0.087190 0.774338 11.00000 0.03091 0.02659 = 0.03305 -0.00366 0.00144 -0.01126 S4 6 0.952699 0.083040 0.897456 11.00000 0.02837 0.03325 = 0.02517 -0.00264 -0.00019 -0.01328 S6 6 1.105027 0.055888 0.797857 11.00000 0.02239 0.03216 = 0.03515 -0.00407 0.00223 -0.00965 S8 6 0.844673 0.306859 0.868638 11.00000 0.03290 0.02977 = 0.02761 -0.00594 -0.00018 -0.01229 S10 6 1.070943 -0.039070 0.730711 11.00000 0.02609 0.03304 = 0.02907 -0.00530 0.00279 -0.00956 S12 6 0.930295 0.335340 0.692209 11.00000 0.03351 0.02978 = 0.02906 -0.00154 0.00187 -0.01546 S14 6 0.739801 0.381270 0.665242 11.00000 0.02939 0.02682 = 0.03220 0.00034 0.00110 -0.00791 S16 6 0.591117 0.185156 0.724187 11.00000 0.02793 0.03190 = 0.03550 -0.00482 -0.00378 -0.01052 S18 6 0.732536 0.046093 0.686291 11.00000 0.03058 0.03434 = 0.02931 -0.00777 0.00051 -0.01401 S9 6 0.663952 0.361446 0.839049 11.00000 0.02820 0.02950 = 0.03078 -0.00620 0.00046 -0.00642 S5 6 0.621896 0.169065 0.845488 11.00000 0.02716 0.03936 = 0.02936 -0.00584 0.00327 -0.01428 S11 6 0.898631 0.228818 0.623328 11.00000 0.03257 0.03137 = 0.02359 -0.00227 0.00190 -0.00997 S3 6 1.048587 -0.104270 0.849617 11.00000 0.03429 0.03071 = 0.03626 0.00423 -0.00282 -0.01082 S13 6 0.663713 -0.015397 0.795320 11.00000 0.03715 0.03919 = 0.03658 -0.00287 0.00201 -0.02185 S7 6 1.116349 0.151332 0.676754 11.00000 0.03355 0.04234 = 0.03269 -0.00670 0.00641 -0.01759 S15 6 0.793099 0.469096 0.768104 11.00000 0.04693 0.03328 = 0.04240 -0.00595 -0.00204 -0.01888 S2 6 0.669264 0.255689 0.610392 11.00000 0.03495 0.04150 = 0.03032 -0.00527 -0.00474 -0.00978 S17 6 0.733043 0.199869 0.930769 11.00000 0.03896 0.03724 = 0.03050 -0.00364 0.00520 -0.01563 P1 7 1.117107 -0.424688 0.849111 11.00000 0.03643 0.03605 = 0.03442 -0.00145 -0.00077 -0.01290 P3 7 0.424559 -0.065243 0.856767 11.00000 0.03193 0.03701 = 0.03626 -0.00339 0.00187 -0.01461 P2 7 0.738752 0.644448 0.491665 11.00000 0.04865 0.04469 = 0.04181 0.00327 -0.00210 -0.01485 F1 5 1.071364 -0.031212 0.952259 11.00000 0.03197 0.05322 = 0.05022 0.00084 -0.00653 -0.01306 F4 5 0.659472 0.537504 0.625054 11.00000 0.05102 0.04075 = 0.06481 0.01629 -0.00870 -0.01769 F6 5 0.866831 -0.223397 0.773402 11.00000 0.08066 0.04644 = 0.05894 -0.01726 0.00500 -0.03566 F8 5 1.229175 0.103214 0.765205 11.00000 0.05175 0.08554 = 0.04480 -0.01111 0.01351 -0.04269 F10 5 0.454532 0.247491 0.671841 11.00000 0.05184 0.07227 = 0.08056 -0.02917 -0.02591 -0.01293 F12 5 1.203107 -0.101424 0.675150 11.00000 0.04176 0.10493 = 0.08839 -0.05107 0.02099 -0.03405 F14 5 0.910336 0.254280 0.531484 11.00000 0.08046 0.06731 = 0.03544 0.01244 0.00804 0.00064 F16 5 0.523730 0.209836 0.919440 11.00000 0.06489 0.08307 = 0.05959 -0.02633 0.02961 -0.02307 F18 5 0.927876 -0.157386 1.020739 11.00000 0.08471 0.04950 = 0.06182 0.02041 0.00453 -0.02843 F20 5 0.936705 0.481753 0.677152 11.00000 0.08745 0.04094 = 0.09024 0.01235 -0.02839 -0.03488 F22 5 1.238898 0.223338 0.877201 11.00000 0.06764 0.07769 = 0.09106 -0.03727 0.00488 -0.04678 F24 5 0.851598 -0.293123 0.917211 11.00000 0.09736 0.06109 = 0.07091 0.02459 0.00541 -0.04049 F26 5 0.693167 -0.169398 0.785137 11.00000 0.07750 0.04171 = 0.11376 -0.01784 -0.00535 -0.02144 F28 5 0.512023 0.431819 0.879277 11.00000 0.04595 0.09162 = 0.04985 0.00335 0.01240 -0.00295 F30 5 0.634961 0.133914 0.582823 11.00000 0.09414 0.08613 = 0.06710 -0.02106 0.00774 -0.05170 F32 5 0.382217 0.601755 0.765203 11.00000 0.05414 0.06462 = 0.09188 0.00039 -0.02468 0.01347 F34 5 1.110658 0.367265 0.901729 11.00000 0.05597 0.09006 = 0.09454 -0.01586 -0.01027 -0.04682 F36 5 0.820663 0.211001 0.999275 11.00000 0.05572 0.10636 = 0.08109 -0.03661 -0.01902 -0.00861 F37 5 0.908226 0.301175 0.947891 11.00000 0.08660 0.17102 = 0.03148 -0.00788 0.00215 -0.08733 F19 5 1.095969 -0.200527 0.587959 11.00000 0.12166 0.07591 = 0.05401 -0.03417 -0.00180 -0.03598 F5 5 0.307286 0.451537 0.740670 11.00000 0.04157 0.05279 = 0.13910 -0.02390 0.00901 0.00320 F21 5 0.779552 0.108101 0.458985 11.00000 0.11091 0.11805 = 0.05271 -0.04589 0.01550 -0.03208 F11 5 0.407793 0.552348 0.634784 11.00000 0.03645 0.06635 = 0.13398 0.00482 -0.02780 -0.00153 F23 5 1.253478 0.013640 0.665427 11.00000 0.08455 0.07096 = 0.09712 0.00650 0.00032 -0.00102 F3 5 1.064498 0.010640 0.507937 11.00000 0.09865 0.09232 = 0.06801 -0.05220 0.04039 -0.03030 F25 5 0.758315 -0.108466 0.680255 11.00000 0.14404 0.07813 = 0.13239 -0.05259 0.09104 -0.07729 F13 5 1.166010 0.422404 0.745784 11.00000 0.09318 0.13853 = 0.09882 -0.02585 -0.00707 -0.09135 C1 1 0.639040 0.432953 0.658894 11.00000 0.02724 0.02801 = 0.03407 -0.00631 -0.00229 -0.00304 C4 1 1.073932 -0.083784 0.686765 11.00000 0.03094 0.02324 = 0.02998 0.00186 -0.00248 -0.00396 C6 1 0.873281 0.002674 0.941038 11.00000 0.03417 0.03800 = 0.02969 0.00051 0.00303 -0.01192 AFIX 43 H6 2 0.829273 0.036611 0.925599 11.00000 -1.20000 AFIX 0 C8 1 1.140544 0.110655 0.820717 11.00000 0.02249 0.03263 = 0.02917 0.00186 -0.00301 -0.00547 C10 1 0.578112 0.428741 0.814249 11.00000 0.02698 0.02823 = 0.04171 -0.00890 -0.00146 -0.00732 C12 1 0.876233 -0.146186 0.819093 11.00000 0.02465 0.02324 = 0.04373 0.00008 0.00465 -0.00591 F27 5 1.250843 0.030393 0.519814 11.00000 0.13897 0.11079 = 0.08569 -0.06925 0.06609 -0.06522 C14 1 0.620772 0.108528 0.892140 11.00000 0.03882 0.05046 = 0.02945 -0.00599 0.00060 -0.02950 C16 1 1.200746 0.126811 0.802340 11.00000 0.03194 0.04107 = 0.03795 -0.00064 -0.00088 -0.01224 F7 5 0.886225 -0.133135 0.551626 11.00000 0.10204 0.12077 = 0.07456 -0.06928 0.02722 -0.02837 C18 1 0.866523 -0.209128 0.813173 11.00000 0.03916 0.03537 = 0.04887 -0.00848 0.00337 -0.01427 C20 1 0.943242 0.160291 0.589367 11.00000 0.02949 0.04404 = 0.02871 -0.00872 0.00072 -0.01688 C22 1 0.508016 0.268226 0.729590 11.00000 0.02888 0.03473 = 0.03498 -0.00428 0.00093 -0.01325 C24 1 1.013430 -0.097112 0.674851 11.00000 0.04499 0.03632 = 0.03803 -0.00428 0.00013 -0.01386 AFIX 43 H24 2 0.965792 -0.078214 0.689388 11.00000 -1.20000 AFIX 0 C26 1 0.973429 0.338468 0.844051 11.00000 0.04435 0.03890 = 0.03582 -0.00068 0.00110 -0.01799 AFIX 43 H26 2 0.961115 0.340988 0.815742 11.00000 -1.20000 AFIX 0 C28 1 0.928909 0.319792 0.875917 11.00000 0.03878 0.02937 = 0.02983 -0.00427 0.00004 -0.01349 C30 1 1.115983 0.133545 0.859606 11.00000 0.03484 0.03767 = 0.04302 -0.00683 0.00320 -0.01620 AFIX 43 H30 2 1.075679 0.122616 0.873522 11.00000 -1.20000 AFIX 0 C32 1 0.941682 0.011198 0.934216 11.00000 0.03433 0.02544 = 0.02441 -0.00086 -0.00044 -0.00951 C34 1 0.875416 -0.133128 0.860275 11.00000 0.04262 0.03755 = 0.04235 0.00051 -0.00369 -0.01716 AFIX 43 H34 2 0.881283 -0.090094 0.865595 11.00000 -1.20000 AFIX 0 C36 1 1.141512 -0.111490 0.663780 11.00000 0.03756 0.04263 = 0.04744 -0.01139 0.00348 -0.01244 C38 1 0.574630 0.459599 0.772982 11.00000 0.04231 0.04014 = 0.04172 -0.00536 -0.00114 -0.01007 AFIX 43 H38 2 0.618635 0.440427 0.755602 11.00000 -1.20000 AFIX 0 C40 1 0.610107 0.505322 0.638556 11.00000 0.03817 0.03492 = 0.03782 -0.00054 -0.00247 -0.01052 C42 1 1.004158 -0.039121 0.957465 11.00000 0.03697 0.03544 = 0.02930 -0.00346 -0.00241 -0.01081 F29 5 0.552032 -0.121531 0.663305 11.00000 0.11845 0.17160 = 0.08291 -0.07549 0.02555 -0.10045 C44 1 0.999330 0.360043 0.711657 11.00000 0.03497 0.03747 = 0.03093 -0.00711 0.00656 -0.01748 C46 1 0.666953 0.033690 0.898327 11.00000 0.05312 0.04735 = 0.04556 0.00139 -0.00654 -0.02924 AFIX 43 H46 2 0.703156 0.012148 0.877289 11.00000 -1.20000 AFIX 0 C48 1 0.867301 -0.054035 0.969782 11.00000 0.04631 0.04622 = 0.03509 -0.00528 0.00721 -0.02497 AFIX 43 H48 2 0.820344 -0.059879 0.974074 11.00000 -1.20000 AFIX 0 C50 1 0.786004 -0.007892 0.647009 11.00000 0.02912 0.04417 = 0.03484 -0.01342 -0.00305 -0.01601 C52 1 0.498467 0.311620 0.760694 11.00000 0.03692 0.03961 = 0.04818 -0.00808 0.00348 -0.01279 AFIX 43 H52 2 0.539229 0.299103 0.779539 11.00000 -1.20000 AFIX 0 C54 1 1.147830 0.171772 0.879061 11.00000 0.04147 0.04417 = 0.04807 -0.01822 0.00343 -0.01522 AFIX 43 H54 2 1.129547 0.187459 0.905566 11.00000 -1.20000 AFIX 0 C56 1 0.586465 0.402182 0.670542 11.00000 0.03384 0.03475 = 0.04040 -0.00206 -0.00309 -0.00886 AFIX 43 H56 2 0.603823 0.352687 0.684588 11.00000 -1.20000 AFIX 0 C58 1 0.945677 0.182103 0.546625 11.00000 0.04160 0.05394 = 0.03288 -0.00256 -0.00135 -0.01084 C60 1 0.705684 0.547256 0.757033 11.00000 0.07244 0.02471 = 0.04770 -0.00523 -0.00848 -0.01617 C62 1 1.148275 -0.157370 0.846503 11.00000 0.04003 0.03249 = 0.04732 0.00350 -0.00428 -0.01220 C64 1 0.625620 -0.044284 0.755542 11.00000 0.03417 0.05092 = 0.04703 -0.01709 0.01304 -0.02757 C66 1 0.705682 0.208341 0.565952 11.00000 0.03304 0.05124 = 0.02643 -0.00692 -0.00545 -0.00943 C68 1 1.235151 0.163347 0.820340 11.00000 0.03656 0.04228 = 0.05585 0.00018 -0.00135 -0.02090 AFIX 43 H68 2 1.276828 0.172683 0.807076 11.00000 -1.20000 AFIX 0 C70 1 1.062105 0.309901 0.735934 11.00000 0.03911 0.04733 = 0.04266 -0.00035 -0.00484 -0.01851 AFIX 43 H70 2 1.066304 0.260630 0.744754 11.00000 -1.20000 AFIX 0 C72 1 1.020462 -0.137791 0.641873 11.00000 0.05820 0.04459 = 0.04868 -0.00602 -0.01421 -0.02113 AFIX 43 H72 2 0.979092 -0.148246 0.634558 11.00000 -1.20000 AFIX 0 C74 1 1.001450 -0.095651 0.986618 11.00000 0.04052 0.03098 = 0.03434 0.00318 -0.00456 -0.00244 AFIX 43 H74 2 1.045205 -0.129088 1.002415 11.00000 -1.20000 AFIX 0 C76 1 0.388464 -0.081054 0.811430 11.00000 0.03525 0.03286 = 0.04112 -0.00450 0.00234 -0.01708 C78 1 0.821469 0.019217 0.613574 11.00000 0.04385 0.05028 = 0.03514 -0.00386 0.00546 -0.01080 AFIX 43 H78 2 0.822071 0.066923 0.612612 11.00000 -1.20000 AFIX 0 F15 5 1.381151 -0.292672 0.847115 11.00000 0.04226 0.10748 = 0.18974 -0.01724 -0.02001 0.01360 C80 1 0.866279 -0.181286 0.893477 11.00000 0.04924 0.05405 = 0.03755 0.00708 -0.00201 -0.01758 AFIX 43 H80 2 0.864953 -0.171732 0.921499 11.00000 -1.20000 AFIX 0 F31 5 0.605601 -0.024583 1.000700 11.00000 0.17568 0.15840 = 0.05269 0.04190 -0.00143 -0.10674 C82 1 0.985004 0.132159 0.518436 11.00000 0.05227 0.08245 = 0.02868 -0.01469 0.00617 -0.01894 AFIX 43 H82 2 0.985554 0.148100 0.489224 11.00000 -1.20000 AFIX 0 C84 1 0.858183 -0.259005 0.845254 11.00000 0.05135 0.03148 = 0.06959 -0.00019 0.00504 -0.01731 AFIX 43 H84 2 0.852057 -0.301978 0.840060 11.00000 -1.20000 AFIX 0 C86 1 1.126253 -0.372908 0.800336 11.00000 0.04083 0.04108 = 0.03272 -0.00125 -0.00103 -0.01493 C88 1 0.859078 -0.244227 0.884620 11.00000 0.04555 0.03853 = 0.05813 0.01716 0.00222 -0.01467 C90 1 0.932068 -0.101499 0.991839 11.00000 0.05901 0.03465 = 0.03535 0.00314 0.00617 -0.01914 C92 1 0.520322 -0.134921 0.865610 11.00000 0.03413 0.03537 = 0.03595 -0.00249 0.00241 -0.01033 C94 1 0.426244 0.025815 0.848954 11.00000 0.02549 0.04061 = 0.05060 -0.00560 0.00194 -0.01184 F2 5 0.644544 0.433558 1.040578 11.00000 0.19378 0.10470 = 0.10623 -0.07638 0.03910 -0.05064 C96 1 0.447781 0.288701 0.702835 11.00000 0.03457 0.04832 = 0.05604 -0.01052 -0.00328 -0.01738 C98 1 0.684339 0.154081 0.556530 11.00000 0.05472 0.04903 = 0.03450 -0.00818 -0.00222 -0.01845 C100 1 1.062370 -0.312434 0.783378 11.00000 0.04122 0.04891 = 0.05082 0.00455 0.00031 -0.01162 AFIX 43 H100 2 1.014969 -0.297482 0.798323 11.00000 -1.20000 AFIX 0 C102 1 1.152748 0.113646 0.629549 11.00000 0.03314 0.03978 = 0.04472 -0.00970 0.00975 -0.01957 C104 1 0.291150 -0.016576 0.903404 11.00000 0.04858 0.04574 = 0.03760 -0.00323 0.01030 -0.01283 AFIX 43 H104 2 0.273267 0.024941 0.882070 11.00000 -1.20000 AFIX 0 C106 1 0.512713 0.459246 0.838022 11.00000 0.03378 0.05279 = 0.04416 -0.00443 0.00150 -0.01073 C108 1 0.855967 -0.023367 0.581626 11.00000 0.06098 0.06837 = 0.03929 -0.01087 0.00896 -0.01028 AFIX 43 H108 2 0.881100 -0.005576 0.558996 11.00000 -1.20000 AFIX 0 C110 1 1.101210 -0.371886 0.891667 11.00000 0.03881 0.04422 = 0.03261 -0.00103 -0.00258 -0.01914 C112 1 0.576946 0.004533 0.723806 11.00000 0.04629 0.06514 = 0.04821 -0.00960 0.00203 -0.03207 AFIX 43 H112 2 0.560740 0.056635 0.723327 11.00000 -1.20000 AFIX 0 C114 1 0.950207 0.317759 0.916224 11.00000 0.05044 0.07017 = 0.03308 -0.00783 -0.00022 -0.03325 C116 1 1.088553 -0.161846 0.620654 11.00000 0.07594 0.04431 = 0.03642 -0.01304 -0.00151 -0.01968 C118 1 0.705977 0.273979 0.961516 11.00000 0.04496 0.03479 = 0.03481 -0.00408 0.00634 -0.01340 C120 1 0.995840 0.430922 0.700674 11.00000 0.05293 0.04347 = 0.04177 -0.00245 0.00165 -0.02810 C122 1 1.074551 -0.295813 0.885508 11.00000 0.05573 0.03839 = 0.03455 0.00345 -0.00439 -0.02069 AFIX 43 H122 2 1.066797 -0.269476 0.857956 11.00000 -1.20000 AFIX 0 C124 1 0.983259 0.085329 0.603124 11.00000 0.05800 0.04079 = 0.03374 -0.00536 0.01427 -0.02172 AFIX 43 H124 2 0.983617 0.068287 0.632238 11.00000 -1.20000 AFIX 0 C126 1 0.312618 -0.073221 0.809206 11.00000 0.03134 0.04195 = 0.05501 -0.00964 0.00340 -0.01343 AFIX 43 H126 2 0.279199 -0.060988 0.832686 11.00000 -1.20000 AFIX 0 C128 1 1.206361 0.186015 0.858743 11.00000 0.04120 0.03349 = 0.06506 -0.01085 -0.00734 -0.01607 C130 1 0.509723 0.517220 0.755972 11.00000 0.05195 0.04475 = 0.04456 -0.00030 -0.00984 -0.00259 AFIX 43 H130 2 0.508408 0.537449 0.727309 11.00000 -1.20000 AFIX 0 C132 1 0.439554 0.056109 0.808719 11.00000 0.03571 0.04776 = 0.05796 -0.00455 0.00741 -0.01699 AFIX 43 H132 2 0.444791 0.030381 0.785447 11.00000 -1.20000 AFIX 0 C134 1 1.034636 0.353329 0.852480 11.00000 0.04077 0.04218 = 0.06061 -0.00017 0.00496 -0.02277 AFIX 43 H134 2 1.064877 0.365111 0.830353 11.00000 -1.20000 AFIX 0 C136 1 1.034736 -0.445042 0.845320 11.00000 0.03984 0.03381 = 0.04622 -0.00324 -0.00294 -0.01097 C138 1 0.446908 0.544649 0.781607 11.00000 0.04038 0.03760 = 0.07128 -0.00537 -0.01660 0.00132 C140 1 0.268793 -0.081941 0.968006 11.00000 0.05982 0.06266 = 0.04100 -0.00870 0.01555 -0.03040 AFIX 43 H140 2 0.235508 -0.085969 0.990595 11.00000 -1.20000 AFIX 0 C142 1 0.779108 0.559473 0.527035 11.00000 0.05144 0.05001 = 0.05301 0.00465 -0.00878 -0.02226 C144 1 0.508581 0.442157 0.662135 11.00000 0.03307 0.05141 = 0.05429 -0.00901 -0.00412 -0.01323 AFIX 43 H144 2 0.473123 0.420025 0.669619 11.00000 -1.20000 AFIX 0 C146 1 0.903784 -0.470910 0.838173 11.00000 0.05039 0.05558 = 0.08080 -0.01194 -0.00240 -0.02872 AFIX 43 H146 2 0.859253 -0.479886 0.835746 11.00000 -1.20000 AFIX 0 C148 1 1.122888 0.151905 0.590221 11.00000 0.04941 0.05424 = 0.03457 -0.01058 0.00585 -0.03021 AFIX 43 H148 2 1.079139 0.197932 0.588859 11.00000 -1.20000 AFIX 0 C150 1 0.636906 0.335262 0.956903 11.00000 0.05857 0.05587 = 0.04069 -0.00801 0.00294 0.00335 AFIX 43 H150 2 0.602884 0.340569 0.935418 11.00000 -1.20000 AFIX 0 C152 1 0.661637 -0.010900 0.934714 11.00000 0.09094 0.06700 = 0.04904 0.01053 -0.01219 -0.04804 AFIX 43 H152 2 0.693607 -0.062634 0.938557 11.00000 -1.20000 AFIX 0 F33 5 0.693958 0.571834 0.824674 11.00000 0.20286 0.15572 = 0.08203 -0.06688 -0.04904 0.08789 C154 1 0.752894 0.269352 0.993253 11.00000 0.05004 0.06452 = 0.04568 -0.01693 0.00239 -0.02259 C156 1 0.418140 0.064949 0.882524 11.00000 0.05008 0.05147 = 0.05773 -0.00976 -0.00257 -0.01753 AFIX 43 H156 2 0.408857 0.044700 0.909856 11.00000 -1.20000 AFIX 0 C158 1 0.811815 0.650110 0.454022 11.00000 0.06071 0.05030 = 0.04701 -0.00283 0.00846 -0.02172 C160 1 0.365144 -0.070853 0.901356 11.00000 0.03938 0.04392 = 0.03432 -0.00125 0.00014 -0.02155 C162 1 1.051180 0.350883 0.893032 11.00000 0.04172 0.04320 = 0.06693 -0.01218 -0.00336 -0.02248 C164 1 0.286437 -0.083187 0.773152 11.00000 0.03452 0.04986 = 0.07006 -0.01410 -0.00917 -0.01081 AFIX 43 H164 2 0.235072 -0.078389 0.771958 11.00000 -1.20000 AFIX 0 C166 1 0.243104 -0.023041 0.936793 11.00000 0.05251 0.05376 = 0.04572 -0.01129 0.01407 -0.01767 AFIX 43 H166 2 0.192119 0.013730 0.937893 11.00000 -1.20000 AFIX 0 C168 1 0.570304 0.136677 0.923502 11.00000 0.04675 0.07614 = 0.04157 -0.01342 0.00953 -0.03224 C170 1 0.645691 -0.118502 0.754754 11.00000 0.04393 0.05243 = 0.07496 -0.02885 0.01255 -0.02506 C172 1 1.196018 -0.393783 0.779102 11.00000 0.04526 0.04240 = 0.04287 0.00232 0.00127 -0.01236 AFIX 43 H172 2 1.240212 -0.434734 0.790640 11.00000 -1.20000 AFIX 0 C174 1 1.067667 -0.273733 0.744565 11.00000 0.05679 0.05346 = 0.04954 0.01483 -0.00944 -0.01388 AFIX 43 H174 2 1.023733 -0.232993 0.732599 11.00000 -1.20000 AFIX 0 C176 1 1.150657 -0.151041 0.630941 11.00000 0.05234 0.05380 = 0.04041 -0.01751 0.01418 -0.01264 AFIX 43 H176 2 1.198009 -0.169920 0.616141 11.00000 -1.20000 AFIX 0 C178 1 0.788399 -0.078748 0.647290 11.00000 0.06155 0.05835 = 0.06858 -0.03026 0.02580 -0.03802 C180 1 1.204073 -0.507219 0.859365 11.00000 0.03684 0.03674 = 0.04667 0.00320 0.00453 -0.01179 C182 1 0.533177 0.547351 0.630914 11.00000 0.04638 0.04090 = 0.06349 0.00858 -0.01190 -0.00501 AFIX 43 H182 2 0.514981 0.597517 0.617851 11.00000 -1.20000 AFIX 0 C184 1 0.551989 -0.021232 0.693239 11.00000 0.06352 0.10181 = 0.04940 -0.02791 0.00465 -0.04903 AFIX 43 H184 2 0.518403 0.012668 0.672035 11.00000 -1.20000 AFIX 0 C186 1 0.445313 0.517772 0.822879 11.00000 0.03609 0.05858 = 0.06685 -0.01436 0.00561 -0.00043 AFIX 43 H186 2 0.401244 0.537613 0.840122 11.00000 -1.20000 AFIX 0 C188 1 1.058920 -0.257443 0.920052 11.00000 0.07273 0.03868 = 0.04451 -0.00308 -0.00347 -0.02672 AFIX 43 H188 2 1.041519 -0.204805 0.915759 11.00000 -1.20000 AFIX 0 C190 1 0.429881 0.373811 0.765089 11.00000 0.05161 0.04319 = 0.06049 -0.01685 0.00973 -0.01574 AFIX 43 H190 2 0.423424 0.403124 0.786827 11.00000 -1.20000 AFIX 0 C192 1 0.675115 0.571268 0.716940 11.00000 0.09083 0.04326 = 0.06800 -0.00041 -0.02142 -0.01824 AFIX 43 H192 2 0.701516 0.543879 0.694844 11.00000 -1.20000 AFIX 0 C194 1 1.183452 -0.201478 0.815143 11.00000 0.04446 0.04984 = 0.09111 -0.02338 -0.01203 -0.01312 PART 2 AFIX 43 H194 2 1.152656 -0.200301 0.793022 -21.00000 -1.20000 AFIX 0 PART 0 C196 1 0.579523 -0.117057 0.874658 11.00000 0.04270 0.04537 = 0.07469 -0.00919 -0.00130 -0.01962 AFIX 43 H196 2 0.570911 -0.066530 0.874729 11.00000 -1.20000 AFIX 0 C198 1 1.117847 0.330267 0.747321 11.00000 0.04905 0.07433 = 0.05378 -0.00755 -0.01157 -0.03013 AFIX 43 H198 2 1.160366 0.295548 0.763585 11.00000 -1.20000 AFIX 0 C200 1 0.755033 0.226811 0.537503 11.00000 0.06107 0.07342 = 0.04207 -0.01515 0.00787 -0.03297 AFIX 43 H200 2 0.772380 0.263072 0.542764 11.00000 -1.20000 AFIX 0 C201 1 0.444995 0.124594 0.803358 11.00000 0.03523 0.04985 = 0.08838 0.01086 0.01049 -0.01759 AFIX 43 H201 2 0.454551 0.145632 0.776297 11.00000 -1.20000 AFIX 0 C101 1 1.009748 0.333527 0.925550 11.00000 0.05743 0.08333 = 0.04766 -0.01430 -0.00741 -0.04098 AFIX 43 H101 2 1.021830 0.332428 0.953713 11.00000 -1.20000 AFIX 0 C51 1 0.435914 -0.098777 0.776712 11.00000 0.03854 0.06367 = 0.04956 -0.02033 0.00864 -0.02432 AFIX 43 H51 2 0.487607 -0.104560 0.777936 11.00000 -1.20000 AFIX 0 C103 1 0.923127 -0.461314 0.876128 11.00000 0.05615 0.05384 = 0.07011 -0.00470 0.01135 -0.03419 AFIX 43 H103 2 0.891465 -0.462749 0.899976 11.00000 -1.20000 AFIX 0 C13 1 0.436573 0.161760 0.837114 11.00000 0.03348 0.04175 = 0.12348 -0.01275 0.00013 -0.01663 AFIX 43 H13 2 0.439914 0.208641 0.833102 11.00000 -1.20000 AFIX 0 C105 1 0.484467 0.513579 0.642972 11.00000 0.02864 0.05186 = 0.06466 -0.00507 -0.01123 -0.00417 C53 1 0.342555 -0.135369 0.966864 11.00000 0.06632 0.06799 = 0.03404 0.00481 -0.00067 -0.03259 AFIX 43 H53 2 0.360339 -0.175599 0.988948 11.00000 -1.20000 AFIX 0 C107 1 0.853247 -0.090501 0.583213 11.00000 0.05938 0.08504 = 0.05172 -0.03981 0.01054 -0.01812 C27 1 1.021638 0.061251 0.534402 11.00000 0.06510 0.06666 = 0.04556 -0.02989 0.01795 -0.02980 C109 1 1.137332 -0.294904 0.723452 11.00000 0.06829 0.06734 = 0.04195 0.01040 -0.00328 -0.02092 AFIX 43 H109 2 1.141520 -0.268524 0.696975 11.00000 -1.20000 AFIX 0 PART 1 F17 5 1.141039 -0.205885 0.789884 21.00000 0.07662 0.04992 = 0.07361 -0.02653 -0.02717 -0.00596 PART 0 C55 1 0.534908 -0.209307 0.864989 11.00000 0.04449 0.04690 = 0.06383 -0.00930 -0.00488 -0.01846 AFIX 43 H55 2 0.495227 -0.222144 0.857598 11.00000 -1.20000 AFIX 0 C111 1 0.423422 0.132203 0.876493 11.00000 0.04946 0.05684 = 0.09951 -0.03255 -0.00085 -0.02642 AFIX 43 H111 2 0.417982 0.158416 0.899575 11.00000 -1.20000 AFIX 0 C7 1 0.334508 -0.100280 0.738281 11.00000 0.05010 0.05055 = 0.05596 -0.01544 -0.01341 -0.01213 AFIX 43 H7 2 0.315903 -0.106448 0.713274 11.00000 -1.20000 AFIX 0 C113 1 1.014364 -0.455747 0.807209 11.00000 0.05686 0.05743 = 0.04547 -0.00762 -0.00240 -0.02614 AFIX 43 H113 2 1.045857 -0.454963 0.783199 11.00000 -1.20000 AFIX 0 C57 1 0.391417 -0.130744 0.933391 11.00000 0.04577 0.05153 = 0.04297 -0.00065 -0.00152 -0.01810 AFIX 43 H57 2 0.442144 -0.168041 0.932409 11.00000 -1.20000 AFIX 0 C115 1 1.155106 0.124687 0.553762 11.00000 0.06936 0.07977 = 0.04314 -0.02266 0.01470 -0.04937 AFIX 43 H115 2 1.134295 0.151302 0.527398 11.00000 -1.20000 AFIX 0 C29 1 0.948581 -0.467549 0.803887 11.00000 0.06710 0.06871 = 0.06622 -0.01949 -0.00811 -0.03786 AFIX 43 H29 2 0.934596 -0.473349 0.777465 11.00000 -1.20000 AFIX 0 C117 1 1.022298 0.034901 0.576340 11.00000 0.07711 0.04681 = 0.05712 -0.01981 0.02746 -0.02626 AFIX 43 H117 2 1.048914 -0.016466 0.586321 11.00000 -1.20000 AFIX 0 C59 1 0.756343 0.140989 0.494424 11.00000 0.05714 0.08776 = 0.04024 -0.02338 0.00129 -0.01837 C119 1 0.379204 0.350101 0.705635 11.00000 0.02844 0.04837 = 0.09050 -0.00521 -0.01660 -0.00689 AFIX 43 H119 2 0.338620 0.363253 0.686571 11.00000 -1.20000 AFIX 0 C15 1 1.199845 -0.353612 0.740705 11.00000 0.05731 0.06509 = 0.04868 0.00426 0.01241 -0.01930 AFIX 43 H15 2 1.247464 -0.367438 0.725996 11.00000 -1.20000 AFIX 0 C121 1 0.845722 0.433375 0.582417 11.00000 0.07254 0.08769 = 0.07957 0.04525 -0.01732 -0.03148 AFIX 43 H121 2 0.872440 0.388523 0.600342 11.00000 -1.20000 AFIX 0 C61 1 1.215932 0.048642 0.628680 11.00000 0.06545 0.04453 = 0.05580 -0.00252 0.00653 -0.00942 C123 1 0.575628 -0.094691 0.693748 11.00000 0.06428 0.11240 = 0.06838 -0.05382 0.02583 -0.06049 C31 1 1.262294 -0.504056 0.881598 11.00000 0.04627 0.05482 = 0.07123 -0.00144 -0.01482 -0.00877 AFIX 43 H31 2 1.255286 -0.459730 0.892224 11.00000 -1.20000 AFIX 0 C125 1 0.372853 0.391058 0.737417 11.00000 0.03024 0.03999 = 0.09311 -0.01008 0.00641 -0.00715 C63 1 1.197023 -0.162934 0.878237 11.00000 0.05046 0.07060 = 0.05368 0.00031 -0.01157 -0.02413 PART 1 AFIX 43 H63 2 1.175899 -0.132852 0.899950 21.00000 -1.20000 AFIX 0 PART 0 C127 1 0.989664 -0.449354 0.879891 11.00000 0.04902 0.04482 = 0.04967 -0.00910 0.00588 -0.02159 AFIX 43 H127 2 1.003653 -0.444207 0.906470 11.00000 -1.20000 AFIX 0 C2 1 0.409325 -0.108162 0.740395 11.00000 0.05516 0.06829 = 0.04360 -0.01949 0.00695 -0.02898 AFIX 43 H2 2 0.442564 -0.120064 0.716821 11.00000 -1.20000 AFIX 0 C129 1 0.605866 -0.264031 0.874927 11.00000 0.04856 0.04260 = 0.07198 -0.00698 -0.00151 -0.01174 AFIX 43 H129 2 0.615521 -0.314891 0.875172 11.00000 -1.20000 AFIX 0 C65 1 0.616197 0.390318 0.983851 11.00000 0.09333 0.05844 = 0.06124 -0.01625 0.01104 0.01288 AFIX 43 H65 2 0.568906 0.432886 0.980356 11.00000 -1.20000 AFIX 0 C131 1 1.068125 -0.294021 0.959916 11.00000 0.07598 0.05543 = 0.03474 -0.00445 -0.00468 -0.03429 AFIX 43 H131 2 1.055843 -0.266985 0.983150 11.00000 -1.20000 AFIX 0 C33 1 0.822483 -0.120879 0.615892 11.00000 0.07172 0.06559 = 0.09617 -0.05347 0.02767 -0.03672 AFIX 43 H33 2 0.824510 -0.169615 0.616958 11.00000 -1.20000 AFIX 0 C133 1 0.611308 0.019582 0.964136 11.00000 0.09518 0.11487 = 0.04038 0.01544 -0.00562 -0.06919 AFIX 66 C67 1 0.603352 0.540225 0.907338 11.00000 0.13858 0.10506 = 0.19006 0.00260 -0.00937 -0.06332 AFIX 43 H67 2 0.617264 0.507897 0.886527 11.00000 -1.20000 AFIX 65 C135 1 0.658598 0.536739 0.934276 11.00000 0.13992 0.10643 = 0.19016 0.00260 -0.00900 -0.06190 C17 1 0.638244 0.584039 0.964725 11.00000 0.14088 0.10816 = 0.19052 0.00232 -0.00888 -0.06051 AFIX 43 H17 2 0.676002 0.581657 0.983135 11.00000 -1.20000 AFIX 65 C137 1 0.562643 0.634826 0.968236 11.00000 0.14127 0.10901 = 0.19086 0.00242 -0.00895 -0.06005 AFIX 43 H137 2 0.548732 0.667154 0.989046 11.00000 -1.20000 AFIX 65 C69 1 0.507396 0.638313 0.941298 11.00000 0.14111 0.10845 = 0.19093 0.00248 -0.00895 -0.06091 AFIX 43 H69 2 0.455727 0.673024 0.943698 11.00000 -1.20000 AFIX 65 C139 1 0.527750 0.591013 0.910849 11.00000 0.14025 0.10702 = 0.19080 0.00255 -0.00933 -0.06213 AFIX 43 H139 2 0.489992 0.593396 0.892438 11.00000 -1.20000 AFIX 0 C35 1 1.051121 0.453087 0.711406 11.00000 0.08080 0.05803 = 0.06306 -0.01310 0.00457 -0.05143 AFIX 43 H35 2 1.047548 0.502215 0.702839 11.00000 -1.20000 AFIX 0 C141 1 0.621071 -0.145723 0.724536 11.00000 0.06368 0.08075 = 0.08972 -0.05395 0.03306 -0.04544 AFIX 43 H141 2 0.635087 -0.197537 0.725132 11.00000 -1.20000 AFIX 0 C71 1 0.658962 0.648438 0.464324 11.00000 0.04690 0.06353 = 0.04664 0.00451 -0.01054 -0.00679 C143 1 1.217415 0.058837 0.556231 11.00000 0.09237 0.07928 = 0.05838 -0.03806 0.04102 -0.05217 C9 1 1.250060 0.018711 0.592575 11.00000 0.08497 0.05177 = 0.08122 -0.02568 0.03046 -0.01008 AFIX 43 H9 2 1.293781 -0.027275 0.593426 11.00000 -1.20000 AFIX 0 C145 1 1.214411 -0.571576 0.843247 11.00000 0.05178 0.04541 = 0.07094 -0.00655 0.00832 -0.01394 AFIX 43 H145 2 1.175260 -0.573240 0.827455 11.00000 -1.20000 AFIX 0 C73 1 0.708889 0.119862 0.521040 11.00000 0.07437 0.06751 = 0.04547 -0.02081 -0.00783 -0.02083 AFIX 43 H73 2 0.693077 0.082746 0.515440 11.00000 -1.20000 AFIX 0 C147 1 0.709526 0.719738 0.521934 11.00000 0.09971 0.07143 = 0.09695 -0.03059 0.03461 -0.04527 C37 1 0.666681 0.718212 0.558449 11.00000 0.09907 0.07201 = 0.09670 -0.03078 0.03434 -0.04488 AFIX 43 H37 2 0.652388 0.677611 0.566417 11.00000 -1.20000 AFIX 0 C149 1 1.112410 -0.410785 0.932588 11.00000 0.06574 0.03359 = 0.04515 0.00457 -0.00896 -0.01759 AFIX 43 H149 2 1.131250 -0.463540 0.936955 11.00000 -1.20000 AFIX 0 C75 1 0.766581 0.498519 0.524976 11.00000 0.11414 0.06092 = 0.09850 0.00586 -0.03923 -0.03175 AFIX 43 H75 2 0.732919 0.499527 0.504428 11.00000 -1.20000 AFIX 0 C151 1 0.792193 0.682670 0.413126 11.00000 0.09095 0.06216 = 0.05429 0.01417 0.00054 -0.03160 AFIX 43 H151 2 0.740213 0.703360 0.404517 11.00000 -1.20000 AFIX 0 C19 1 1.282617 -0.632763 0.850691 11.00000 0.05884 0.04076 = 0.11688 -0.00947 0.01693 -0.01160 AFIX 43 H19 2 1.289885 -0.677274 0.840197 11.00000 -1.20000 AFIX 0 C153 1 0.779215 0.193187 0.501686 11.00000 0.06666 0.11034 = 0.04415 -0.02469 0.01717 -0.04365 AFIX 43 H153 2 0.812088 0.207124 0.482206 11.00000 -1.20000 AFIX 0 C77 1 1.095707 -0.371388 0.966216 11.00000 0.09060 0.05510 = 0.02950 0.00777 -0.01207 -0.03274 AFIX 43 H77 2 1.103067 -0.397206 0.993891 11.00000 -1.20000 AFIX 0 C155 1 0.732567 0.321523 1.020658 11.00000 0.08766 0.08679 = 0.05686 -0.02907 0.00239 -0.04475 AFIX 43 H155 2 0.765099 0.315648 1.043032 11.00000 -1.20000 AFIX 0 C39 1 0.849984 0.684531 0.384878 11.00000 0.13338 0.07141 = 0.05066 0.00368 0.02191 -0.05035 AFIX 43 H39 2 0.837684 0.704802 0.356447 11.00000 -1.20000 AFIX 0 C157 1 1.110728 0.401435 0.734744 11.00000 0.06597 0.08672 = 0.05821 -0.02288 0.00666 -0.04976 C79 1 0.817259 0.556719 0.561113 11.00000 0.10983 0.05751 = 0.07323 -0.00325 -0.03980 -0.00563 AFIX 43 H79 2 0.819367 0.601344 0.566704 11.00000 -1.20000 AFIX 0 C159 1 0.664371 0.381515 1.014439 11.00000 0.11619 0.07138 = 0.05611 -0.03446 0.02589 -0.03203 C5 1 1.340636 -0.631430 0.872885 11.00000 0.05019 0.05229 = 0.11117 0.01859 0.00406 -0.00284 AFIX 43 H5 2 1.387033 -0.674691 0.877750 11.00000 -1.20000 AFIX 0 C161 1 0.885766 0.623327 0.466352 11.00000 0.05108 0.10680 = 0.07141 0.00529 0.01127 -0.02294 AFIX 43 H161 2 0.899517 0.601157 0.494401 11.00000 -1.20000 AFIX 0 C81 1 0.665520 0.589058 0.786120 11.00000 0.12788 0.06271 = 0.06923 -0.02816 -0.02433 0.02828 C163 1 0.563224 0.093243 0.960275 11.00000 0.07235 0.12062 = 0.03376 -0.01083 0.01555 -0.05377 AFIX 43 H163 2 0.526930 0.113770 0.981489 11.00000 -1.20000 AFIX 0 C41 1 0.650739 -0.172479 0.883534 11.00000 0.03743 0.06718 = 0.11239 -0.01537 -0.01210 -0.01920 AFIX 43 H41 2 0.691875 -0.160165 0.889024 11.00000 -1.20000 AFIX 0 C165 1 1.304011 -0.249220 0.846197 11.00000 0.03670 0.05662 = 0.12346 0.00578 -0.01582 -0.00542 C83 1 0.662816 -0.244219 0.884529 11.00000 0.04081 0.05689 = 0.08507 -0.00251 -0.00570 -0.00852 AFIX 43 H83 2 0.711946 -0.282022 0.892060 11.00000 -1.20000 AFIX 0 C167 1 0.802764 0.433183 0.552917 11.00000 0.15779 0.06054 = 0.11290 0.01916 -0.04134 -0.04472 AFIX 43 H167 2 0.795989 0.389327 0.550335 11.00000 -1.20000 AFIX 0 C21 1 1.331324 -0.567478 0.887972 11.00000 0.04347 0.07388 = 0.09229 0.00960 -0.01734 -0.01064 AFIX 43 H21 2 1.371776 -0.566140 0.902792 11.00000 -1.20000 AFIX 0 C169 1 1.273258 -0.209068 0.879888 11.00000 0.04801 0.08378 = 0.09124 0.01109 -0.03392 -0.01794 AFIX 43 H169 2 1.303995 -0.213685 0.902859 11.00000 -1.20000 AFIX 0 C85 1 1.260484 -0.246638 0.814574 11.00000 0.04305 0.05185 = 0.12150 -0.02746 0.00018 0.00012 AFIX 43 H85 2 1.282496 -0.275366 0.792375 11.00000 -1.20000 AFIX 0 C171 1 0.606914 0.634297 0.708131 11.00000 0.11045 0.04504 = 0.09491 0.00409 -0.04323 -0.01474 AFIX 43 H171 2 0.587489 0.650145 0.680461 11.00000 -1.20000 AFIX 0 C43 1 0.748271 0.490793 0.927989 11.00000 0.11709 0.12016 = 0.09653 0.00602 0.00831 -0.01507 AFIX 137 H43A 2 0.757600 0.441577 0.920981 11.00000 -1.50000 H43B 2 0.775010 0.485055 0.953906 11.00000 -1.50000 H43C 2 0.767420 0.517456 0.905209 11.00000 -1.50000 AFIX 0 C173 1 0.923852 0.657592 0.397633 11.00000 0.10870 0.08347 = 0.07693 -0.02142 0.04777 -0.04917 AFIX 43 H173 2 0.963272 0.659191 0.378400 11.00000 -1.20000 AFIX 0 F35 5 0.504108 0.732492 0.730140 11.00000 0.19290 0.08507 = 0.22800 -0.05631 -0.11967 0.07509 C87 1 0.852719 0.493782 0.587791 11.00000 0.11129 0.09199 = 0.05838 0.00941 -0.02792 -0.01447 AFIX 43 H87 2 0.882376 0.493656 0.610181 11.00000 -1.20000 AFIX 0 C175 1 0.644609 0.773695 0.583176 11.00000 0.10079 0.07363 = 0.09787 -0.03106 0.03423 -0.04306 AFIX 43 H175 2 0.616776 0.770677 0.608428 11.00000 -1.20000 AFIX 0 C11 1 0.668395 0.596229 0.439083 11.00000 0.07266 0.07954 = 0.10149 -0.01253 -0.03783 -0.01366 AFIX 43 H11 2 0.717855 0.557541 0.436518 11.00000 -1.20000 AFIX 0 C177 1 0.940262 0.628638 0.437905 11.00000 0.06767 0.13530 = 0.10006 0.00117 0.03029 -0.03708 AFIX 43 H177 2 0.991708 0.611201 0.446938 11.00000 -1.20000 AFIX 66 C89 1 1.377379 -0.252482 0.634537 11.00000 0.08172 0.08528 = 0.10109 -0.01100 -0.02326 0.02211 C179 1 1.412078 -0.204494 0.638085 11.00000 0.08362 0.13352 = 0.14227 -0.06963 -0.00305 -0.00547 AFIX 43 H179 2 1.413977 -0.190032 0.664523 11.00000 -1.20000 AFIX 65 C45 1 1.443998 -0.177667 0.602952 11.00000 0.07508 0.16065 = 0.19299 -0.08002 0.00787 -0.03128 AFIX 43 H45 2 1.467713 -0.144870 0.605378 11.00000 -1.20000 AFIX 65 C181 1 1.441220 -0.198828 0.564271 11.00000 0.09479 0.13775 = 0.15706 -0.02412 0.01978 -0.03191 AFIX 43 H181 2 1.463037 -0.180493 0.540259 11.00000 -1.20000 AFIX 65 C91 1 1.406522 -0.246816 0.560722 11.00000 0.09674 0.10826 = 0.10199 0.00382 -0.02686 -0.01441 AFIX 43 H91 2 1.404624 -0.261278 0.534284 11.00000 -1.20000 AFIX 65 C183 1 1.374601 -0.273644 0.595854 11.00000 0.09532 0.07788 = 0.10614 0.01029 -0.03188 -0.01533 AFIX 43 H183 2 1.350886 -0.306441 0.593429 11.00000 -1.20000 AFIX 0 C23 1 0.662242 0.831475 0.571714 11.00000 0.10363 0.07474 = 0.10006 -0.03121 0.03415 -0.04208 AFIX 43 H23 2 0.647531 0.869860 0.588930 11.00000 -1.20000 AFIX 0 C185 1 0.538174 0.654307 0.420147 11.00000 0.05698 0.16394 = 0.11670 -0.05299 -0.02282 -0.01066 AFIX 43 H185 2 0.496761 0.657340 0.404300 11.00000 -1.20000 AFIX 0 C93 1 0.725480 0.780177 0.509531 11.00000 0.10304 0.07329 = 0.09948 -0.03011 0.03559 -0.04378 AFIX 43 H93 2 0.752256 0.784423 0.484037 11.00000 -1.20000 AFIX 0 C187 1 0.570703 0.670710 0.738699 11.00000 0.13119 0.03887 = 0.13051 -0.02447 -0.05745 0.02430 C47 1 0.607849 0.597957 0.417030 11.00000 0.07256 0.12352 = 0.11043 -0.02958 -0.02975 -0.02286 AFIX 43 H47 2 0.615218 0.560415 0.400145 11.00000 -1.20000 AFIX 66 C189 1 0.869589 0.479350 0.392247 11.00000 0.12786 0.10765 = 0.10475 0.00040 0.00233 -0.04190 AFIX 43 H189 2 0.899300 0.508122 0.388153 11.00000 -1.20000 AFIX 65 C95 1 0.815156 0.489745 0.362873 11.00000 0.08196 0.20230 = 0.08953 0.01854 0.00382 -0.04540 AFIX 43 H95 2 0.807665 0.525621 0.338703 11.00000 -1.20000 AFIX 65 C191 1 0.771683 0.447647 0.368863 11.00000 0.11522 0.18663 = 0.11602 -0.02970 -0.00213 -0.05196 AFIX 43 H191 2 0.734481 0.454752 0.348787 11.00000 -1.20000 AFIX 65 C3 1 0.782643 0.395154 0.404228 11.00000 0.15679 0.11824 = 0.18383 -0.01099 -0.03952 -0.07559 AFIX 43 H3 2 0.752931 0.366383 0.408322 11.00000 -1.20000 AFIX 65 C193 1 0.837075 0.384759 0.433602 11.00000 0.17701 0.10713 = 0.16711 0.00538 -0.02393 -0.07428 AFIX 43 H193 2 0.844565 0.348883 0.457772 11.00000 -1.20000 AFIX 65 C97 1 0.880549 0.426856 0.427612 11.00000 0.12309 0.12816 = 0.13298 0.02096 -0.03521 -0.05789 AFIX 0 C195 1 0.588026 0.703492 0.467713 11.00000 0.07938 0.12163 = 0.11697 -0.03735 -0.05135 0.02646 AFIX 43 H195 2 0.578976 0.740692 0.485129 11.00000 -1.20000 AFIX 0 C49 1 0.596391 0.651002 0.778218 11.00000 0.16752 0.08010 = 0.11436 -0.04980 -0.04631 0.06439 AFIX 43 H49 2 0.568392 0.678353 0.800022 11.00000 -1.20000 AFIX 0 C197 1 0.526844 0.703647 0.443997 11.00000 0.06900 0.17326 = 0.16692 -0.07916 -0.05607 0.03129 AFIX 43 H197 2 0.476705 0.741467 0.446151 11.00000 -1.20000 AFIX 0 C99 1 0.701269 0.836164 0.535460 11.00000 0.10494 0.07452 = 0.10134 -0.03027 0.03488 -0.04272 AFIX 43 H99 2 0.712514 0.878617 0.527413 11.00000 -1.20000 AFIX 0 C199 1 1.346915 -0.279676 0.672693 11.00000 0.19012 0.10697 = 0.12660 0.01181 0.02775 0.03275 AFIX 137 H19A 2 1.375432 -0.333677 0.679044 11.00000 -1.50000 H19B 2 1.292566 -0.268109 0.668934 11.00000 -1.50000 H19C 2 1.352181 -0.255601 0.695859 11.00000 -1.50000 AFIX 0 C25 1 0.943581 0.421598 0.458217 11.00000 0.19420 0.19962 = 0.20424 -0.04353 -0.11236 -0.03021 AFIX 137 H25A 2 0.927617 0.468988 0.469276 11.00000 -1.50000 H25B 2 0.992386 0.410870 0.443013 11.00000 -1.50000 H25C 2 0.949983 0.381662 0.481416 11.00000 -1.50000 AFIX 0 PART 2 F9 5 1.167812 -0.134779 0.909026 -21.00000 0.06791 0.12098 = 0.06958 -0.04064 -0.02563 -0.01765 HKLF 4 REM mal20241227b_a.res in P-1 REM wR2 = 0.1266, GooF = S = 1.077, Restrained GooF = 1.032 for all data REM R1 = 0.0421 for 28767 Fo > 4sig(Fo) and 0.0637 for all 38944 data REM 2525 parameters refined using 4490 restraints END WGHT 0.0736 0.0000 REM Highest difference peak 1.407, deepest hole -1.087, 1-sigma level 0.096 Q1 1 1.0781 0.2203 0.5823 11.00000 0.05 1.31 Q2 1 0.8230 0.4947 0.4995 11.00000 0.05 0.96 Q3 1 0.8581 0.4204 0.5200 11.00000 0.05 0.94 Q4 1 0.7570 0.2988 0.5398 11.00000 0.05 0.82 Q5 1 0.6996 0.4625 0.9163 11.00000 0.05 0.71 Q6 1 0.7750 0.4801 0.9332 11.00000 0.05 0.64 Q7 1 0.7429 0.5185 0.9340 11.00000 0.05 0.62 Q8 1 0.8192 0.0587 0.8400 11.00000 0.05 0.62 Q9 1 0.7167 0.1739 0.6589 11.00000 0.05 0.60 Q10 1 0.5796 0.1966 0.7165 11.00000 0.05 0.59 Q11 1 0.5592 0.6828 0.9998 11.00000 0.05 0.54 Q12 1 1.0651 0.0837 0.7005 11.00000 0.05 0.52 Q13 1 0.7657 0.7614 0.5244 11.00000 0.05 0.51 Q14 1 0.5400 0.7596 0.4371 11.00000 0.05 0.51 Q15 1 0.7800 0.1975 0.6986 11.00000 0.05 0.49 Q16 1 0.9586 0.2193 0.7917 11.00000 0.05 0.47 Q17 1 0.6857 0.2853 0.7518 11.00000 0.05 0.46 Q18 1 0.6453 0.7978 0.5815 11.00000 0.05 0.46 Q19 1 0.8015 0.2974 0.7580 11.00000 0.05 0.46 Q20 1 0.8981 0.0747 0.6931 11.00000 0.05 0.45 Q21 1 0.8711 0.4024 0.5538 11.00000 0.05 0.42 Q22 1 0.9874 0.4510 0.3592 11.00000 0.05 0.41 Q23 1 0.7474 0.8174 0.5395 11.00000 0.05 0.40 Q24 1 1.4389 -0.1234 0.5007 11.00000 0.05 0.40 Q25 1 1.1662 -0.5061 0.9825 11.00000 0.05 0.40 Q26 1 0.5716 0.7398 0.4187 11.00000 0.05 0.40 Q27 1 0.5178 0.0445 0.6599 11.00000 0.05 0.40 Q28 1 1.0034 0.4394 0.3806 11.00000 0.05 0.40 Q29 1 0.9369 0.2759 0.5416 11.00000 0.05 0.39 Q30 1 0.4525 0.2754 0.6784 11.00000 0.05 0.38 Q31 1 0.4717 -0.1034 0.8585 11.00000 0.05 0.38 Q32 1 1.0895 0.5910 0.7174 11.00000 0.05 0.38 Q33 1 0.5372 0.7384 0.7205 11.00000 0.05 0.37 Q34 1 0.6224 0.7369 0.4430 11.00000 0.05 0.37 Q35 1 0.9243 0.0783 0.7847 11.00000 0.05 0.37 Q36 1 1.0545 0.0119 0.8361 11.00000 0.05 0.37 Q37 1 0.7644 0.3820 0.7037 11.00000 0.05 0.36 Q38 1 1.0397 0.3456 1.0187 11.00000 0.05 0.36 Q39 1 1.0685 -0.5141 0.9458 11.00000 0.05 0.36 Q40 1 1.0464 -0.4375 1.0291 11.00000 0.05 0.36 Q41 1 0.6008 -0.0014 0.9958 11.00000 0.05 0.35 Q42 1 0.9641 0.5468 0.6232 11.00000 0.05 0.35 Q43 1 0.7635 0.1024 0.7645 11.00000 0.05 0.35 Q44 1 0.6664 0.1025 0.7770 11.00000 0.05 0.35 Q45 1 0.5036 -0.0754 0.9408 11.00000 0.05 0.34 Q46 1 1.0794 -0.5002 0.9604 11.00000 0.05 0.34 Q47 1 0.7988 0.3617 0.3803 11.00000 0.05 0.34 Q48 1 0.3955 -0.0663 0.8033 11.00000 0.05 0.34 Q49 1 1.2269 0.0442 0.5244 11.00000 0.05 0.33 Q50 1 0.7929 0.5149 0.3802 11.00000 0.05 0.33 Q51 1 0.9959 -0.5366 0.9500 11.00000 0.05 0.33 Q52 1 1.2059 -0.5236 0.9665 11.00000 0.05 0.33 ; _shelx_res_checksum 5369 _shelx_fab_file ; -25 -16 1 1.5205 -0.3404 -25 -15 1 -3.3934 0.2756 -25 -15 2 6.7029 -0.1337 -25 -15 3 0.9401 -0.3009 -25 -14 1 -3.3683 0.0870 -25 -14 2 -4.0956 0.0216 -25 -14 3 0.8433 0.2497 -25 -14 4 -1.8789 -0.1802 -25 -14 5 -1.2707 0.1926 -25 -13 1 -2.5971 -0.6816 -25 -13 2 0.2496 0.7221 -25 -13 3 -5.9852 -0.0601 -25 -13 4 3.2768 -0.0480 -25 -13 5 1.6674 -0.0188 -25 -13 6 -5.5666 0.5055 -25 -12 1 3.8740 -0.3757 -25 -12 2 5.8653 0.2149 -25 -12 3 -3.4996 0.0743 -25 -12 4 4.4427 0.1952 -25 -12 5 -2.6737 -0.0915 -25 -12 6 0.1254 0.2512 -25 -12 7 -0.5334 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0.1294 24 10 13 -7.6796 0.1949 24 10 14 1.1723 0.0791 24 10 15 -8.1048 -0.0637 24 10 16 0.8549 0.5245 24 10 17 -4.2073 0.0080 24 10 18 -2.3499 -0.1961 24 11 0 6.4582 0.3778 24 11 1 -3.8204 -0.0455 24 11 2 -1.7523 -0.0259 24 11 3 1.1736 0.0247 24 11 4 -1.1507 0.1328 24 11 5 1.6637 -0.0727 24 11 6 2.2084 0.0207 24 11 7 0.6096 0.0337 24 11 8 3.7703 0.0516 24 11 9 5.5368 -0.1491 24 11 10 -4.9405 0.0413 24 11 11 6.3184 -0.0496 24 11 12 5.7714 0.0590 24 11 13 -4.9677 0.0403 24 11 14 3.6712 0.1502 24 11 15 -0.3205 -0.1395 24 11 16 0.7677 0.1045 24 11 17 -5.4095 0.2594 24 11 18 2.8704 -0.0454 24 11 19 -2.9238 -0.1554 24 12 0 -1.4440 0.0137 24 12 1 1.8807 0.0762 24 12 2 0.6412 0.0514 24 12 3 2.1491 -0.3073 24 12 4 0.2356 0.3779 24 12 5 2.8667 0.0607 24 12 6 2.0948 -0.1452 24 12 7 -2.2126 0.0018 24 12 8 6.2333 0.2064 24 12 9 -1.6334 0.0299 24 12 10 4.7920 -0.1366 24 12 11 -0.5875 -0.1384 24 12 12 4.4524 0.0332 24 12 13 0.0087 -0.1853 24 12 14 4.8336 -0.1242 24 12 15 1.7238 -0.0002 24 12 16 0.1498 -0.3925 24 12 17 5.6496 0.1215 24 12 18 2.0899 0.0632 24 12 19 3.6646 -0.3935 24 13 0 -6.9773 -0.2144 24 13 1 5.9345 0.2148 24 13 2 0.2249 0.1822 24 13 3 -0.3994 -0.3686 24 13 4 -2.5601 0.0379 24 13 5 -0.0521 0.2879 24 13 6 -0.1281 -0.0092 24 13 7 -3.2127 -0.2807 24 13 8 -2.4379 0.1217 24 13 9 2.6565 0.2101 24 13 10 -0.4967 -0.1314 24 13 11 -3.8293 -0.1085 24 13 12 3.5410 0.0629 24 13 13 -1.8270 -0.0190 24 13 14 -0.9409 -0.2447 24 13 15 -2.1843 0.1641 24 13 16 1.9612 -0.2725 24 13 17 -5.3142 -0.0460 24 13 18 -4.9509 0.0968 24 14 0 4.3846 -0.2248 24 14 1 -4.7514 0.2479 24 14 2 1.7489 0.0362 24 14 3 -3.8245 -0.0278 24 14 4 2.9914 -0.0832 24 14 5 -5.7339 0.0853 24 14 6 2.0655 0.2494 24 14 7 -4.2686 -0.2556 24 14 8 0.8537 -0.0627 24 14 9 -2.1879 0.1351 24 14 10 -5.9067 -0.1150 24 14 11 4.0048 0.0466 24 14 12 -1.9939 -0.0985 24 14 13 -2.9892 0.1965 24 14 14 1.8517 -0.1603 24 14 15 -1.7787 0.0450 24 14 16 3.2063 0.0052 24 14 17 -3.2678 -0.1006 24 14 18 -0.4416 0.2095 24 15 0 -8.1023 -0.5900 24 15 1 0.1242 0.0559 24 15 2 -3.8755 -0.2391 24 15 3 3.8141 0.0580 24 15 4 -1.3525 -0.2862 24 15 5 -0.5094 -0.1524 24 15 6 6.9692 0.3036 24 15 7 -5.5248 -0.1600 24 15 8 3.3987 0.0407 24 15 9 -0.7901 0.2006 24 15 10 -2.0281 -0.0512 24 15 11 -2.6991 0.1839 24 15 12 -3.5846 -0.0684 24 15 13 0.9573 0.1201 24 15 14 -4.2809 0.1750 24 15 15 -4.8156 -0.0373 24 15 16 1.0109 0.1484 24 15 17 1.6953 -0.2307 24 16 0 0.1924 -0.4543 24 16 1 1.4210 0.2015 24 16 2 1.3694 0.6607 24 16 3 -1.1571 -0.4364 24 16 4 1.5003 0.0590 24 16 5 4.8304 0.2083 24 16 6 2.2767 0.1026 24 16 7 3.3518 -0.1635 24 16 8 2.5643 -0.0554 24 16 9 10.8120 0.3671 24 16 10 0.0350 -0.1364 24 16 11 3.8841 -0.0597 24 16 12 4.6938 0.0783 24 16 13 1.5747 0.0863 24 16 14 4.2053 -0.1954 24 16 15 -3.3464 0.1108 24 16 16 5.7405 0.0122 24 17 0 2.7264 -1.0251 24 17 1 2.0636 0.2394 24 17 2 1.9939 -0.0547 24 17 3 3.4761 0.0806 24 17 4 3.2238 -0.3333 24 17 5 0.0728 0.0615 24 17 6 2.3693 0.1630 24 17 7 5.6291 -0.1035 24 17 8 -3.4330 -0.2943 24 17 9 0.7259 0.2985 24 17 10 2.0028 0.1262 24 17 11 -1.0685 -0.2406 24 17 12 -4.4148 0.3968 24 17 13 -2.0378 0.1327 24 17 14 1.4563 -0.0210 24 17 15 -5.6753 0.2578 24 18 0 -8.7433 -0.1928 24 18 1 1.9860 -0.5807 24 18 2 -4.9703 0.0843 24 18 3 0.0148 0.3072 24 18 4 -9.5359 -0.3193 24 18 5 -3.3499 -0.2890 24 18 6 -3.5595 0.2384 24 18 7 -6.8698 0.1838 24 18 8 -6.4153 -0.3658 24 18 9 -2.7283 -0.0694 24 18 10 -1.8971 0.0984 24 18 11 -4.0248 -0.1580 24 18 12 1.8155 -0.3675 24 18 13 -2.5581 -0.1826 24 19 1 -2.2370 -0.0513 24 19 2 2.2024 -0.2950 24 19 3 -5.0428 0.0455 24 19 4 4.0989 0.0604 24 19 5 -1.3127 -0.4230 24 19 6 -1.8280 -0.0243 24 19 7 -2.3926 0.0516 24 19 8 1.1697 0.0831 24 19 9 -1.2586 -0.5885 25 5 0 -4.0422 -0.2774 25 5 1 -1.5873 0.1526 25 5 2 1.4769 -0.3221 25 5 3 -3.2903 -0.0098 25 5 4 1.8752 0.1439 25 5 5 0.2400 -0.1158 25 6 0 -4.0550 0.2170 25 6 1 -1.6891 -0.1553 25 6 2 1.1282 -0.0512 25 6 3 -2.6691 -0.3151 25 6 4 -0.8032 0.1781 25 6 5 2.7206 0.0762 25 6 6 -3.7321 -0.0995 25 6 7 1.6323 -0.0025 25 6 8 5.5514 0.1759 25 7 0 3.1924 0.0949 25 7 1 0.4805 0.1535 25 7 2 3.2598 0.1242 25 7 3 1.6974 -0.1893 25 7 4 1.6268 -0.1859 25 7 5 -2.6213 0.3934 25 7 6 4.8559 -0.0209 25 7 7 -2.2882 -0.3595 25 7 8 2.1556 0.2162 25 7 9 -1.2752 0.3200 25 7 10 1.7828 -0.1687 25 8 0 1.6482 0.3199 25 8 1 -0.1707 0.1244 25 8 2 0.0198 0.4444 25 8 3 4.0319 0.1104 25 8 4 -2.7030 -0.2105 25 8 5 6.3172 0.2000 25 8 6 1.6136 0.2523 25 8 7 -0.7676 -0.3180 25 8 8 -0.4481 -0.3068 25 8 9 2.6444 0.2823 25 8 10 -0.7520 0.0036 25 8 11 -1.3276 -0.2278 25 8 12 0.8777 -0.1583 25 9 0 -2.7557 -0.2541 25 9 1 0.4276 0.2915 25 9 2 -4.2686 0.3455 25 9 3 -0.3845 0.1939 25 9 4 1.6633 0.0711 25 9 5 -4.0842 -0.2008 25 9 6 -3.0296 0.4106 25 9 7 1.1175 -0.0525 25 9 8 0.5379 -0.3992 25 9 9 -4.4929 0.0383 25 9 10 -0.1260 0.1769 25 9 11 1.5201 -0.1807 25 9 12 -1.1205 -0.2105 25 9 13 -3.6758 0.1913 25 10 0 5.4049 -0.7740 25 10 1 6.7077 0.3731 25 10 2 -0.9425 -0.4651 25 10 3 6.3563 0.1151 25 10 4 -0.1691 0.0657 25 10 5 1.0750 -0.2050 25 10 6 -1.2074 0.1165 25 10 7 3.3780 0.2572 25 10 8 -5.9075 -0.1177 25 10 9 1.6525 -0.1827 25 10 10 -5.5434 0.0768 25 10 11 -3.7472 0.0227 25 10 12 -1.8898 -0.2924 25 10 13 -0.7359 -0.0782 25 11 0 -4.5904 -0.1031 25 11 1 -0.4176 -0.2496 25 11 2 -3.4792 -0.1221 25 11 3 -6.1865 -0.2268 25 11 4 2.4695 -0.0809 25 11 5 -3.6153 0.0836 25 11 6 4.8708 -0.2404 25 11 7 -6.5072 0.0640 25 11 8 7.2765 0.1308 25 11 9 -0.6405 -0.1262 25 11 10 6.3316 0.0603 25 11 11 -1.2269 -0.0768 25 11 12 5.4480 -0.1369 25 11 13 7.1424 -0.1998 25 11 14 -2.6530 -0.1044 25 12 0 0.2029 -0.2034 25 12 1 2.5129 -0.1216 25 12 2 3.2564 0.3668 25 12 3 3.5197 -0.0458 25 12 4 -1.2790 -0.2539 25 12 5 2.1145 0.2791 25 12 6 -4.2727 0.0149 25 12 7 3.8606 -0.0966 25 12 8 -8.9890 -0.0559 25 12 9 -0.1519 0.1012 25 12 10 -0.5056 0.0047 25 12 11 -3.6079 -0.0186 25 12 12 -7.7150 -0.1196 25 12 13 5.0621 0.0765 25 12 14 -6.2357 -0.2668 25 13 0 1.0568 -0.4460 25 13 1 -2.6471 -0.0468 25 13 2 1.8437 -0.0369 25 13 3 -2.3698 0.3502 25 13 4 0.4798 -0.4243 25 13 5 -0.7063 -0.0636 25 13 6 -1.2764 0.3248 25 13 7 1.9850 -0.0174 25 13 8 -1.9184 -0.2392 25 13 9 -0.3191 0.0363 25 13 10 -1.9642 0.1877 25 13 11 0.5258 -0.0039 25 13 12 -1.9884 0.0426 25 13 13 1.1528 0.0850 25 14 0 0.8310 -0.0183 25 14 1 -2.0806 -0.3260 25 14 2 -4.7070 -0.3806 25 14 3 0.0761 0.4260 25 14 4 1.1464 -0.1613 25 14 5 -1.8346 -0.4159 25 14 6 -1.1858 0.1237 25 14 7 2.5501 0.2835 25 14 8 -1.5145 -0.1347 25 14 9 -0.2332 -0.1187 25 14 10 -1.7058 0.2464 25 14 11 2.2528 0.0015 25 14 12 -3.0013 0.0693 25 14 13 0.1544 -0.1445 25 15 0 3.3539 0.7376 25 15 1 -1.9009 -0.5298 25 15 2 1.9753 0.0856 25 15 3 1.5230 0.0485 25 15 4 -3.0111 -0.0114 25 15 5 3.6956 -0.1445 25 15 6 -1.4841 -0.1246 25 15 7 3.5863 0.1364 25 15 8 -2.6651 0.0608 25 15 9 4.3596 -0.1659 25 15 10 3.4973 0.2100 25 15 11 -1.2119 -0.0395 25 16 0 0.2056 0.7292 25 16 1 3.0439 -0.0567 25 16 2 -1.3478 0.1458 25 16 3 -0.5670 0.3056 25 16 4 -0.5691 0.0983 25 16 5 -0.1291 0.1399 25 16 6 -3.6261 -0.1396 25 16 7 2.0212 -0.0033 25 16 8 0.7613 0.0536 25 16 9 -4.2675 -0.4516 25 16 10 5.4520 0.2662 0 0 0 0.0 0.0 ; _shelx_fab_checksum 24822 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.83633(3) 0.16152(3) 0.76702(2) 0.02537(12) Uani 1 1 d . . . . . Cu4 Cu 0.90580(3) 0.25013(3) 0.74067(2) 0.02849(12) Uani 1 1 d . . . . . Cu6 Cu 0.95061(3) 0.05554(3) 0.73367(2) 0.02901(12) Uani 1 1 d . . . . . Cu8 Cu 0.87771(3) 0.17096(3) 0.68755(2) 0.02792(12) Uani 1 1 d . . . . . Cu10 Cu 0.87784(3) 0.09996(3) 0.84262(2) 0.03000(13) Uani 1 1 d . . . . . Cu12 Cu 0.86815(3) 0.23807(3) 0.81543(2) 0.02930(12) Uani 1 1 d . . . . . Cu14 Cu 0.72654(3) 0.27668(3) 0.79354(2) 0.02996(12) Uani 1 1 d . . . . . Cu16 Cu 0.75952(3) 0.28422(3) 0.71819(2) 0.02822(12) Uani 1 1 d . . . . . Cu18 Cu 0.69502(3) 0.19974(3) 0.74459(2) 0.02973(12) Uani 1 1 d . . . . . Cu20 Cu 0.85642(3) 0.02613(3) 0.79387(2) 0.03027(13) Uani 1 1 d . . . . . Cu22 Cu 0.97892(3) 0.13106(3) 0.78367(2) 0.02914(12) Uani 1 1 d . . . . . Cu24 Cu 0.80786(3) 0.09270(3) 0.71274(2) 0.02997(13) Uani 1 1 d . . . . . Cu25 Cu 0.99893(3) -0.06963(3) 0.78503(2) 0.03576(14) Uani 1 1 d . . . . . Cu13 Cu 0.74405(3) 0.12966(3) 0.82154(2) 0.03213(13) Uani 1 1 d . . . . . Cu7 Cu 1.02761(3) 0.01729(3) 0.84383(2) 0.03573(14) Uani 1 1 d . . . . . Cu15 Cu 0.84364(3) 0.19303(3) 0.89731(2) 0.03634(14) Uani 1 1 d . . . . . Cu2 Cu 0.98862(3) 0.21363(3) 0.67336(2) 0.03716(14) Uani 1 1 d . U . . . Cu17 Cu 0.63200(3) 0.10802(3) 0.78668(2) 0.03623(14) Uani 1 1 d . . . . . Cu9 Cu 0.76355(3) -0.00767(4) 0.75505(2) 0.03852(14) Uani 1 1 d . . . . . Cu19 Cu 0.76768(3) 0.26535(3) 0.63957(2) 0.03884(14) Uani 1 1 d . . . . . Cu5 Cu 0.80599(3) 0.38864(3) 0.72318(2) 0.04036(14) Uani 1 1 d . U . . . Cu21 Cu 0.76953(3) 0.38271(3) 0.81198(2) 0.03965(14) Uani 1 1 d . U . . . Cu11 Cu 0.67465(4) 0.24360(3) 0.86773(2) 0.03952(14) Uani 1 1 d . . . . . Cu23 Cu 1.08543(4) 0.07248(4) 0.72304(2) 0.04356(15) Uani 1 1 d . U . . . Cu3 Cu 0.67733(4) 0.17242(4) 0.66614(2) 0.04404(15) Uani 1 1 d . U . . . S1 S 0.88860(6) -0.08719(6) 0.77434(3) 0.0305(2) Uani 1 1 d . U . . . S4 S 0.95270(6) 0.08304(6) 0.89746(3) 0.0288(2) Uani 1 1 d . U . . . S6 S 1.10503(6) 0.05589(6) 0.79786(3) 0.0306(2) Uani 1 1 d . U . . . S8 S 0.84467(6) 0.30686(6) 0.86864(3) 0.0300(2) Uani 1 1 d . U . . . S10 S 1.07094(6) -0.03907(6) 0.73071(3) 0.0303(2) Uani 1 1 d . U . . . S12 S 0.93029(6) 0.33534(6) 0.69221(3) 0.0303(2) Uani 1 1 d . U . . . S14 S 0.73980(6) 0.38127(6) 0.66524(3) 0.0312(2) Uani 1 1 d . U . . . S16 S 0.59112(6) 0.18516(7) 0.72419(4) 0.0321(2) Uani 1 1 d . U . . . S18 S 0.73254(6) 0.04609(7) 0.68629(3) 0.0308(2) Uani 1 1 d . U . . . S9 S 0.66395(6) 0.36145(6) 0.83905(3) 0.0311(2) Uani 1 1 d . U . . . S5 S 0.62190(6) 0.16906(7) 0.84549(3) 0.0318(3) Uani 1 1 d . U . . . S11 S 0.89863(6) 0.22882(6) 0.62333(3) 0.0305(2) Uani 1 1 d . U . . . S3 S 1.04859(7) -0.10427(7) 0.84962(4) 0.0354(3) Uani 1 1 d . U . . . S13 S 0.66371(7) -0.01540(7) 0.79532(4) 0.0359(3) Uani 1 1 d . U . . . S7 S 1.11635(7) 0.15133(7) 0.67675(4) 0.0356(3) Uani 1 1 d . U . . . S15 S 0.79310(7) 0.46910(7) 0.76810(4) 0.0398(3) Uani 1 1 d . U . . . S2 S 0.66926(7) 0.25569(7) 0.61039(4) 0.0372(3) Uani 1 1 d . U . . . S17 S 0.73304(7) 0.19987(7) 0.93077(4) 0.0359(3) Uani 1 1 d . U . . . P1 P 1.11711(7) -0.42469(7) 0.84911(4) 0.0366(3) Uani 1 1 d . U . . . P3 P 0.42456(7) -0.06524(7) 0.85677(4) 0.0352(3) Uani 1 1 d . U . . . P2 P 0.73875(8) 0.64445(8) 0.49166(4) 0.0474(3) Uani 1 1 d . U . . . F1 F 1.07136(15) -0.03121(17) 0.95226(9) 0.0471(7) Uani 1 1 d . U . . . F4 F 0.65947(17) 0.53750(17) 0.62505(10) 0.0548(8) Uani 1 1 d . U . . . F6 F 0.8668(2) -0.22340(17) 0.77340(10) 0.0579(8) Uani 1 1 d . U . . . F8 F 1.22918(17) 0.10321(19) 0.76520(9) 0.0562(8) Uani 1 1 d . U . . . F10 F 0.45453(18) 0.2475(2) 0.67184(11) 0.0689(10) Uani 1 1 d . U . . . F12 F 1.20311(18) -0.1014(2) 0.67515(11) 0.0738(11) Uani 1 1 d . U . . . F14 F 0.9103(2) 0.2543(2) 0.53148(9) 0.0740(11) Uani 1 1 d . U . . . F16 F 0.5237(2) 0.2098(2) 0.91944(10) 0.0712(10) Uani 1 1 d . U . . . F18 F 0.9279(2) -0.15739(19) 1.02074(10) 0.0684(10) Uani 1 1 d . U . . . F20 F 0.9367(2) 0.48175(18) 0.67715(12) 0.0709(10) Uani 1 1 d . U . . . F22 F 1.2389(2) 0.2233(2) 0.87720(12) 0.0704(10) Uani 1 1 d . U . . . F24 F 0.8516(2) -0.2931(2) 0.91721(11) 0.0778(11) Uani 1 1 d . U . . . F26 F 0.6932(2) -0.1694(2) 0.78514(13) 0.0775(11) Uani 1 1 d . U . . . F28 F 0.51202(18) 0.4318(2) 0.87928(10) 0.0730(11) Uani 1 1 d . U . . . F30 F 0.6350(2) 0.1339(2) 0.58282(11) 0.0767(11) Uani 1 1 d . U . . . F32 F 0.3822(2) 0.6018(2) 0.76520(12) 0.0828(12) Uani 1 1 d . U . . . F34 F 1.11066(19) 0.3673(2) 0.90173(12) 0.0736(10) Uani 1 1 d . U . . . F36 F 0.8207(2) 0.2110(2) 0.99928(12) 0.0855(12) Uani 1 1 d . U . . . F37 F 0.9082(2) 0.3012(3) 0.94789(9) 0.0855(13) Uani 1 1 d . U . . . F19 F 1.0960(2) -0.2005(2) 0.58796(11) 0.0823(12) Uani 1 1 d . U . . . F5 F 0.30729(19) 0.4515(2) 0.74067(14) 0.0846(12) Uani 1 1 d . U . . . F21 F 0.7796(3) 0.1081(3) 0.45899(11) 0.0957(14) Uani 1 1 d . U . . . F11 F 0.40779(18) 0.5523(2) 0.63478(14) 0.0861(12) Uani 1 1 d . U . . . F23 F 1.2535(2) 0.0136(2) 0.66543(14) 0.0965(14) Uani 1 1 d . U . . . F3 F 1.0645(2) 0.0106(2) 0.50794(11) 0.0867(12) Uani 1 1 d . U . . . F25 F 0.7583(3) -0.1085(2) 0.68026(15) 0.1080(17) Uani 1 1 d . U . . . F13 F 1.1660(2) 0.4224(3) 0.74578(13) 0.0940(14) Uani 1 1 d . U . . . C1 C 0.6390(2) 0.4330(3) 0.65889(14) 0.0322(10) Uani 1 1 d . U . . . C4 C 1.0739(2) -0.0838(2) 0.68676(13) 0.0309(10) Uani 1 1 d . U . . . C6 C 0.8733(3) 0.0027(3) 0.94104(14) 0.0356(11) Uani 1 1 d . U . . . H6 H 0.829273 0.036611 0.925599 0.043 Uiso 1 1 calc R U . . . C8 C 1.1405(2) 0.1107(3) 0.82072(13) 0.0306(10) Uani 1 1 d . U . . . C10 C 0.5781(2) 0.4287(3) 0.81425(14) 0.0331(10) Uani 1 1 d . U . . . C12 C 0.8762(2) -0.1462(2) 0.81909(14) 0.0326(10) Uani 1 1 d . U . . . F27 F 1.2508(3) 0.0304(3) 0.51981(13) 0.1042(16) Uani 1 1 d . U . . . C14 C 0.6208(3) 0.1085(3) 0.89214(14) 0.0358(10) Uani 1 1 d . U . . . C16 C 1.2007(3) 0.1268(3) 0.80234(15) 0.0384(11) Uani 1 1 d . U . . . F7 F 0.8862(2) -0.1331(3) 0.55163(12) 0.0999(15) Uani 1 1 d . U . . . C18 C 0.8665(3) -0.2091(3) 0.81317(16) 0.0413(11) Uani 1 1 d . U . . . C20 C 0.9432(2) 0.1603(3) 0.58937(13) 0.0331(10) Uani 1 1 d . U . . . C22 C 0.5080(2) 0.2682(3) 0.72959(14) 0.0329(10) Uani 1 1 d . U . . . C24 C 1.0134(3) -0.0971(3) 0.67485(15) 0.0408(11) Uani 1 1 d . U . . . H24 H 0.965792 -0.078214 0.689388 0.049 Uiso 1 1 calc R U . . . C26 C 0.9734(3) 0.3385(3) 0.84405(15) 0.0399(11) Uani 1 1 d . U . . . H26 H 0.961115 0.340988 0.815742 0.048 Uiso 1 1 calc R U . . . C28 C 0.9289(3) 0.3198(3) 0.87592(13) 0.0328(10) Uani 1 1 d . U . . . C30 C 1.1160(3) 0.1335(3) 0.85961(15) 0.0381(11) Uani 1 1 d . U . . . H30 H 1.075679 0.122616 0.873522 0.046 Uiso 1 1 calc R U . . . C32 C 0.9417(2) 0.0112(2) 0.93422(13) 0.0292(9) Uani 1 1 d . U . . . C34 C 0.8754(3) -0.1331(3) 0.86028(15) 0.0411(11) Uani 1 1 d . U . . . H34 H 0.881283 -0.090094 0.865595 0.049 Uiso 1 1 calc R U . . . C36 C 1.1415(3) -0.1115(3) 0.66378(16) 0.0434(12) Uani 1 1 d . U . . . C38 C 0.5746(3) 0.4596(3) 0.77298(16) 0.0436(12) Uani 1 1 d . U . . . H38 H 0.618635 0.440427 0.755602 0.052 Uiso 1 1 calc R U . . . C40 C 0.6101(3) 0.5053(3) 0.63856(15) 0.0388(11) Uani 1 1 d . U . . . C42 C 1.0042(3) -0.0391(3) 0.95747(14) 0.0352(10) Uani 1 1 d . U . . . F29 F 0.5520(3) -0.1215(3) 0.66330(13) 0.1053(16) Uani 1 1 d . U . . . C44 C 0.9993(3) 0.3600(3) 0.71166(14) 0.0336(10) Uani 1 1 d . U . . . C46 C 0.6670(3) 0.0337(3) 0.89833(16) 0.0463(12) Uani 1 1 d . U . . . H46 H 0.703156 0.012148 0.877289 0.056 Uiso 1 1 calc R U . . . C48 C 0.8673(3) -0.0540(3) 0.96978(14) 0.0409(11) Uani 1 1 d . U . . . H48 H 0.820344 -0.059879 0.974074 0.049 Uiso 1 1 calc R U . . . C50 C 0.7860(2) -0.0079(3) 0.64701(14) 0.0346(10) Uani 1 1 d . U . . . C52 C 0.4985(3) 0.3116(3) 0.76069(16) 0.0425(12) Uani 1 1 d . U . . . H52 H 0.539229 0.299103 0.779539 0.051 Uiso 1 1 calc R U . . . C54 C 1.1478(3) 0.1718(3) 0.87906(16) 0.0441(12) Uani 1 1 d . U . . . H54 H 1.129547 0.187459 0.905566 0.053 Uiso 1 1 calc R U . . . C56 C 0.5865(3) 0.4022(3) 0.67054(15) 0.0382(11) Uani 1 1 d . U . . . H56 H 0.603823 0.352687 0.684588 0.046 Uiso 1 1 calc R U . . . C58 C 0.9457(3) 0.1821(3) 0.54663(15) 0.0460(12) Uani 1 1 d . U . . . C60 C 0.7057(3) 0.5473(3) 0.75703(17) 0.0490(13) Uani 1 1 d . U . . . C62 C 1.1483(3) -0.1574(3) 0.84650(16) 0.0416(11) Uani 1 1 d . U . . . C64 C 0.6256(3) -0.0443(3) 0.75554(15) 0.0401(11) Uani 1 1 d . U . . . C66 C 0.7057(3) 0.2083(3) 0.56595(14) 0.0390(11) Uani 1 1 d . U . . . C68 C 1.2352(3) 0.1633(3) 0.82034(17) 0.0440(12) Uani 1 1 d . U . . . H68 H 1.276828 0.172683 0.807076 0.053 Uiso 1 1 calc R U . . . C70 C 1.0621(3) 0.3099(3) 0.73593(15) 0.0431(12) Uani 1 1 d . U . . . H70 H 1.066304 0.260630 0.744754 0.052 Uiso 1 1 calc R U . . . C72 C 1.0205(3) -0.1378(3) 0.64187(16) 0.0497(13) Uani 1 1 d . U . . . H72 H 0.979092 -0.148246 0.634558 0.060 Uiso 1 1 calc R U . . . C74 C 1.0015(3) -0.0957(3) 0.98662(14) 0.0400(11) Uani 1 1 d . U . . . H74 H 1.045205 -0.129088 1.002415 0.048 Uiso 1 1 calc R U . . . C76 C 0.3885(3) -0.0811(3) 0.81143(15) 0.0355(10) Uani 1 1 d . U . . . C78 C 0.8215(3) 0.0192(3) 0.61357(15) 0.0464(13) Uani 1 1 d . U . . . H78 H 0.822071 0.066923 0.612612 0.056 Uiso 1 1 calc R U . . . F15 F 1.3812(2) -0.2927(3) 0.84712(19) 0.1272(19) Uani 1 1 d . U . . . C80 C 0.8663(3) -0.1813(3) 0.89348(16) 0.0495(13) Uani 1 1 d . U . . . H80 H 0.864953 -0.171732 0.921499 0.059 Uiso 1 1 calc R U . . . F31 F 0.6056(3) -0.0246(3) 1.00070(12) 0.1224(19) Uani 1 1 d . U . . . C82 C 0.9850(3) 0.1322(4) 0.51844(16) 0.0568(15) Uani 1 1 d . U . . . H82 H 0.985554 0.148100 0.489224 0.068 Uiso 1 1 calc R U . . . C84 C 0.8582(3) -0.2590(3) 0.84525(19) 0.0517(13) Uani 1 1 d . U . . . H84 H 0.852057 -0.301978 0.840060 0.062 Uiso 1 1 calc R U . . . C86 C 1.1263(3) -0.3729(3) 0.80034(14) 0.0392(11) Uani 1 1 d . U . . . C88 C 0.8591(3) -0.2442(3) 0.88462(18) 0.0511(13) Uani 1 1 d . U . . . C90 C 0.9321(3) -0.1015(3) 0.99184(15) 0.0442(12) Uani 1 1 d . U . . . C92 C 0.5203(3) -0.1349(3) 0.86561(14) 0.0368(10) Uani 1 1 d . U . . . C94 C 0.4262(3) 0.0258(3) 0.84895(16) 0.0396(11) Uani 1 1 d . U . . . F2 F 0.6445(4) 0.4336(3) 1.04058(16) 0.133(2) Uani 1 1 d . U . . . C96 C 0.4478(3) 0.2887(3) 0.70283(17) 0.0456(12) Uani 1 1 d . U . . . C98 C 0.6843(3) 0.1541(3) 0.55653(15) 0.0466(12) Uani 1 1 d . U . . . C100 C 1.0624(3) -0.3124(3) 0.78338(17) 0.0506(14) Uani 1 1 d . U . . . H100 H 1.014969 -0.297482 0.798323 0.061 Uiso 1 1 calc R U . . . C102 C 1.1527(3) 0.1136(3) 0.62955(15) 0.0377(11) Uani 1 1 d . U . . . C104 C 0.2912(3) -0.0166(3) 0.90340(16) 0.0469(13) Uani 1 1 d . U . . . H104 H 0.273267 0.024941 0.882070 0.056 Uiso 1 1 calc R U . . . C106 C 0.5127(3) 0.4592(3) 0.83802(16) 0.0462(13) Uani 1 1 d . U . . . C108 C 0.8560(3) -0.0234(4) 0.58163(17) 0.0617(15) Uani 1 1 d . U . . . H108 H 0.881100 -0.005576 0.558996 0.074 Uiso 1 1 calc R U . . . C110 C 1.1012(3) -0.3719(3) 0.89167(14) 0.0382(11) Uani 1 1 d . U . . . C112 C 0.5769(3) 0.0045(3) 0.72381(16) 0.0500(13) Uani 1 1 d . U . . . H112 H 0.560740 0.056635 0.723327 0.060 Uiso 1 1 calc R U . . . C114 C 0.9502(3) 0.3178(3) 0.91622(15) 0.0482(13) Uani 1 1 d . U . . . C116 C 1.0886(4) -0.1618(3) 0.62065(16) 0.0529(13) Uani 1 1 d . U . . . C118 C 0.7060(3) 0.2740(3) 0.96152(15) 0.0396(11) Uani 1 1 d . U . . . C120 C 0.9958(3) 0.4309(3) 0.70067(16) 0.0437(12) Uani 1 1 d . U . . . C122 C 1.0746(3) -0.2958(3) 0.88551(15) 0.0431(12) Uani 1 1 d . U . . . H122 H 1.066797 -0.269476 0.857956 0.052 Uiso 1 1 calc R U . . . C124 C 0.9833(3) 0.0853(3) 0.60312(16) 0.0444(12) Uani 1 1 d . U . . . H124 H 0.983617 0.068287 0.632238 0.053 Uiso 1 1 calc R U . . . C126 C 0.3126(3) -0.0732(3) 0.80921(17) 0.0431(12) Uani 1 1 d . U . . . H126 H 0.279199 -0.060988 0.832686 0.052 Uiso 1 1 calc R U . . . C128 C 1.2064(3) 0.1860(3) 0.85874(18) 0.0455(12) Uani 1 1 d . U . . . C130 C 0.5097(3) 0.5172(3) 0.75597(17) 0.0529(14) Uani 1 1 d . U . . . H130 H 0.508408 0.537449 0.727309 0.064 Uiso 1 1 calc R U . . . C132 C 0.4396(3) 0.0561(3) 0.80872(18) 0.0479(13) Uani 1 1 d . U . . . H132 H 0.444791 0.030381 0.785447 0.057 Uiso 1 1 calc R U . . . C134 C 1.0346(3) 0.3533(3) 0.85248(18) 0.0469(12) Uani 1 1 d . U . . . H134 H 1.064877 0.365111 0.830353 0.056 Uiso 1 1 calc R U . . . C136 C 1.0347(3) -0.4450(3) 0.84532(16) 0.0414(11) Uani 1 1 d . U . . . C138 C 0.4469(3) 0.5446(3) 0.78161(19) 0.0549(14) Uani 1 1 d . U . . . C140 C 0.2688(3) -0.0819(3) 0.96801(17) 0.0533(14) Uani 1 1 d . U . . . H140 H 0.235508 -0.085969 0.990595 0.064 Uiso 1 1 calc R U . . . C142 C 0.7791(3) 0.5595(3) 0.52704(17) 0.0518(13) Uani 1 1 d . U . . . C144 C 0.5086(3) 0.4422(3) 0.66214(17) 0.0472(12) Uani 1 1 d . U . . . H144 H 0.473123 0.420025 0.669619 0.057 Uiso 1 1 calc R U . . . C146 C 0.9038(3) -0.4709(3) 0.8382(2) 0.0595(15) Uani 1 1 d . U . . . H146 H 0.859253 -0.479886 0.835746 0.071 Uiso 1 1 calc R U . . . C148 C 1.1229(3) 0.1519(3) 0.59022(15) 0.0428(12) Uani 1 1 d . U . . . H148 H 1.079139 0.197932 0.588859 0.051 Uiso 1 1 calc R U . . . C150 C 0.6369(3) 0.3353(3) 0.95690(17) 0.0606(16) Uani 1 1 d . U . . . H150 H 0.602884 0.340569 0.935418 0.073 Uiso 1 1 calc R U . . . C152 C 0.6616(4) -0.0109(4) 0.93471(18) 0.0652(16) Uani 1 1 d . U . . . H152 H 0.693607 -0.062634 0.938557 0.078 Uiso 1 1 calc R U . . . F33 F 0.6940(4) 0.5718(4) 0.82467(16) 0.192(4) Uani 1 1 d . U . . . C154 C 0.7529(3) 0.2694(3) 0.99325(17) 0.0527(13) Uani 1 1 d . U . . . C156 C 0.4181(3) 0.0649(3) 0.88252(19) 0.0538(13) Uani 1 1 d . U . . . H156 H 0.408857 0.044700 0.909856 0.065 Uiso 1 1 calc R U . . . C158 C 0.8118(3) 0.6501(3) 0.45402(17) 0.0539(14) Uani 1 1 d . U . . . C160 C 0.3651(3) -0.0709(3) 0.90136(14) 0.0382(11) Uani 1 1 d . U . . . C162 C 1.0512(3) 0.3509(3) 0.89303(18) 0.0482(13) Uani 1 1 d . U . . . C164 C 0.2864(3) -0.0832(3) 0.77315(18) 0.0525(14) Uani 1 1 d . U . . . H164 H 0.235072 -0.078389 0.771958 0.063 Uiso 1 1 calc R U . . . C166 C 0.2431(3) -0.0230(3) 0.93679(16) 0.0522(14) Uani 1 1 d . U . . . H166 H 0.192119 0.013730 0.937893 0.063 Uiso 1 1 calc R U . . . C168 C 0.5703(3) 0.1367(4) 0.92350(16) 0.0523(13) Uani 1 1 d . U . . . C170 C 0.6457(3) -0.1185(3) 0.7548(2) 0.0537(13) Uani 1 1 d . U . . . C172 C 1.1960(3) -0.3938(3) 0.77910(16) 0.0463(13) Uani 1 1 d . U . . . H172 H 1.240212 -0.434734 0.790640 0.056 Uiso 1 1 calc R U . . . C174 C 1.0677(3) -0.2737(3) 0.74457(17) 0.0581(15) Uani 1 1 d . U . . . H174 H 1.023733 -0.232993 0.732599 0.070 Uiso 1 1 calc R U . . . C176 C 1.1507(3) -0.1510(3) 0.63094(16) 0.0513(13) Uani 1 1 d . U . . . H176 H 1.198009 -0.169920 0.616141 0.062 Uiso 1 1 calc R U . . . C178 C 0.7884(3) -0.0787(3) 0.64729(19) 0.0572(15) Uani 1 1 d . U . . . C180 C 1.2041(3) -0.5072(3) 0.85936(16) 0.0424(11) Uani 1 1 d . U . . . C182 C 0.5332(3) 0.5474(3) 0.63091(18) 0.0557(14) Uani 1 1 d . U . . . H182 H 0.514981 0.597517 0.617851 0.067 Uiso 1 1 calc R U . . . C184 C 0.5520(4) -0.0212(4) 0.69324(18) 0.0647(16) Uani 1 1 d . U . . . H184 H 0.518403 0.012668 0.672035 0.078 Uiso 1 1 calc R U . . . C186 C 0.4453(3) 0.5178(3) 0.82288(19) 0.0598(15) Uani 1 1 d . U . . . H186 H 0.401244 0.537613 0.840122 0.072 Uiso 1 1 calc R U . . . C188 C 1.0589(3) -0.2574(3) 0.92005(16) 0.0508(13) Uani 1 1 d . U . . . H188 H 1.041519 -0.204805 0.915759 0.061 Uiso 1 1 calc R U . . . C190 C 0.4299(3) 0.3738(3) 0.76509(18) 0.0524(13) Uani 1 1 d . U . . . H190 H 0.423424 0.403124 0.786827 0.063 Uiso 1 1 calc R U . . . C192 C 0.6751(4) 0.5713(3) 0.7169(2) 0.0701(18) Uani 1 1 d . U . . . H192 H 0.701516 0.543879 0.694844 0.084 Uiso 1 1 calc R U . . . C194 C 1.1835(3) -0.2015(3) 0.8151(2) 0.0616(16) Uani 1 1 d . U . . . H194 H 1.152656 -0.200301 0.793022 0.074 Uiso 0.513(8) 1 calc R U P A 2 C196 C 0.5795(3) -0.1171(3) 0.87466(19) 0.0535(14) Uani 1 1 d . U . . . H196 H 0.570911 -0.066530 0.874729 0.064 Uiso 1 1 calc R U . . . C198 C 1.1178(3) 0.3303(4) 0.74732(18) 0.0569(14) Uani 1 1 d . U . . . H198 H 1.160366 0.295548 0.763585 0.068 Uiso 1 1 calc R U . . . C200 C 0.7550(3) 0.2268(4) 0.53750(16) 0.0566(15) Uani 1 1 d . U . . . H200 H 0.772380 0.263072 0.542764 0.068 Uiso 1 1 calc R U . . . C201 C 0.4450(3) 0.1246(3) 0.8034(2) 0.0606(15) Uani 1 1 d . U . . . H201 H 0.454551 0.145632 0.776297 0.073 Uiso 1 1 calc R U . . . C101 C 1.0097(3) 0.3335(4) 0.92555(18) 0.0577(15) Uani 1 1 d . U . . . H101 H 1.021830 0.332428 0.953713 0.069 Uiso 1 1 calc R U . . . C51 C 0.4359(3) -0.0988(3) 0.77671(16) 0.0484(13) Uani 1 1 d . U . . . H51 H 0.487607 -0.104560 0.777936 0.058 Uiso 1 1 calc R U . . . C103 C 0.9231(3) -0.4613(3) 0.8761(2) 0.0571(14) Uani 1 1 d . U . . . H103 H 0.891465 -0.462749 0.899976 0.069 Uiso 1 1 calc R U . . . C13 C 0.4366(3) 0.1618(3) 0.8371(2) 0.0657(16) Uani 1 1 d . U . . . H13 H 0.439914 0.208641 0.833102 0.079 Uiso 1 1 calc R U . . . C105 C 0.4845(3) 0.5136(3) 0.64297(18) 0.0522(14) Uani 1 1 d . U . . . C53 C 0.3426(3) -0.1354(4) 0.96686(16) 0.0557(14) Uani 1 1 d . U . . . H53 H 0.360339 -0.175599 0.988948 0.067 Uiso 1 1 calc R U . . . C107 C 0.8532(4) -0.0905(4) 0.58321(19) 0.0662(16) Uani 1 1 d . U . . . C27 C 1.0216(3) 0.0613(4) 0.53440(17) 0.0565(14) Uani 1 1 d . U . . . C109 C 1.1373(4) -0.2949(4) 0.72345(18) 0.0633(16) Uani 1 1 d . U . . . H109 H 1.141520 -0.268524 0.696975 0.076 Uiso 1 1 calc R U . . . F17 F 1.1410(4) -0.2059(4) 0.7899(2) 0.070(3) Uani 0.487(8) 1 d . U P A 1 C55 C 0.5349(3) -0.2093(3) 0.86499(18) 0.0514(13) Uani 1 1 d . U . . . H55 H 0.495227 -0.222144 0.857598 0.062 Uiso 1 1 calc R U . . . C111 C 0.4234(3) 0.1322(4) 0.8765(2) 0.0645(16) Uani 1 1 d . U . . . H111 H 0.417982 0.158416 0.899575 0.077 Uiso 1 1 calc R U . . . C7 C 0.3345(3) -0.1003(3) 0.73828(18) 0.0534(14) Uani 1 1 d . U . . . H7 H 0.315903 -0.106448 0.713274 0.064 Uiso 1 1 calc R U . . . C113 C 1.0144(3) -0.4557(3) 0.80721(17) 0.0521(14) Uani 1 1 d . U . . . H113 H 1.045857 -0.454963 0.783199 0.063 Uiso 1 1 calc R U . . . C57 C 0.3914(3) -0.1307(3) 0.93339(16) 0.0479(13) Uani 1 1 d . U . . . H57 H 0.442144 -0.168041 0.932409 0.058 Uiso 1 1 calc R U . . . C115 C 1.1551(4) 0.1247(4) 0.55376(17) 0.0569(14) Uani 1 1 d . U . . . H115 H 1.134295 0.151302 0.527398 0.068 Uiso 1 1 calc R U . . . C29 C 0.9486(4) -0.4675(4) 0.8039(2) 0.0624(16) Uani 1 1 d . U . . . H29 H 0.934596 -0.473349 0.777465 0.075 Uiso 1 1 calc R U . . . C117 C 1.0223(4) 0.0349(3) 0.57634(18) 0.0600(16) Uani 1 1 d . U . . . H117 H 1.048914 -0.016466 0.586321 0.072 Uiso 1 1 calc R U . . . C59 C 0.7563(4) 0.1410(4) 0.49442(18) 0.0638(16) Uani 1 1 d . U . . . C119 C 0.3792(3) 0.3501(3) 0.7056(2) 0.0583(15) Uani 1 1 d . U . . . H119 H 0.338620 0.363253 0.686571 0.070 Uiso 1 1 calc R U . . . C15 C 1.1998(3) -0.3536(4) 0.74071(18) 0.0609(16) Uani 1 1 d . U . . . H15 H 1.247464 -0.367438 0.725996 0.073 Uiso 1 1 calc R U . . . C121 C 0.8457(4) 0.4334(5) 0.5824(2) 0.086(2) Uani 1 1 d . U . . . H121 H 0.872440 0.388523 0.600342 0.103 Uiso 1 1 calc R U . . . C61 C 1.2159(4) 0.0486(3) 0.62868(19) 0.0604(15) Uani 1 1 d . U . . . C123 C 0.5756(4) -0.0947(5) 0.6937(2) 0.0702(18) Uani 1 1 d . U . . . C31 C 1.2623(3) -0.5041(4) 0.88160(19) 0.0614(16) Uani 1 1 d . U . . . H31 H 1.255286 -0.459730 0.892224 0.074 Uiso 1 1 calc R U . . . C125 C 0.3729(3) 0.3911(3) 0.7374(2) 0.0571(14) Uani 1 1 d . U . . . C63 C 1.1970(3) -0.1629(4) 0.87824(19) 0.0588(15) Uani 1 1 d . U . . . H63 H 1.175899 -0.132852 0.899950 0.071 Uiso 0.487(8) 1 calc R U P A 1 C127 C 0.9897(3) -0.4494(3) 0.87989(17) 0.0470(12) Uani 1 1 d . U . . . H127 H 1.003653 -0.444207 0.906470 0.056 Uiso 1 1 calc R U . . . C2 C 0.4093(3) -0.1082(3) 0.74039(17) 0.0534(14) Uani 1 1 d . U . . . H2 H 0.442564 -0.120064 0.716821 0.064 Uiso 1 1 calc R U . . . C129 C 0.6059(3) -0.2640(3) 0.87493(19) 0.0567(14) Uani 1 1 d . U . . . H129 H 0.615521 -0.314891 0.875172 0.068 Uiso 1 1 calc R U . . . C65 C 0.6162(4) 0.3903(4) 0.9839(2) 0.085(2) Uani 1 1 d . U . . . H65 H 0.568906 0.432886 0.980356 0.102 Uiso 1 1 calc R U . . . C131 C 1.0681(3) -0.2940(3) 0.95992(16) 0.0528(14) Uani 1 1 d . U . . . H131 H 1.055843 -0.266985 0.983150 0.063 Uiso 1 1 calc R U . . . C33 C 0.8225(4) -0.1209(4) 0.6159(2) 0.0716(19) Uani 1 1 d . U . . . H33 H 0.824510 -0.169615 0.616958 0.086 Uiso 1 1 calc R U . . . C133 C 0.6113(5) 0.0196(5) 0.96414(19) 0.0773(19) Uani 1 1 d . U . . . C67 C 0.6034(5) 0.5402(4) 0.9073(2) 0.1421(18) Uani 1 1 d G U . . . H67 H 0.617264 0.507897 0.886527 0.171 Uiso 1 1 calc R U . . . C135 C 0.6586(3) 0.5367(4) 0.9343(3) 0.1438(18) Uani 1 1 d G U . . . C17 C 0.6382(4) 0.5840(5) 0.9647(2) 0.1454(18) Uani 1 1 d G U . . . H17 H 0.676002 0.581657 0.983135 0.174 Uiso 1 1 calc R U . . . C137 C 0.5626(5) 0.6348(4) 0.9682(2) 0.1462(18) Uani 1 1 d G U . . . H137 H 0.548732 0.667154 0.989046 0.175 Uiso 1 1 calc R U . . . C69 C 0.5074(3) 0.6383(4) 0.9413(3) 0.1456(18) Uani 1 1 d G U . . . H69 H 0.455727 0.673024 0.943698 0.175 Uiso 1 1 calc R U . . . C139 C 0.5278(4) 0.5910(4) 0.9108(2) 0.1442(18) Uani 1 1 d G U . . . H139 H 0.489992 0.593396 0.892438 0.173 Uiso 1 1 calc R U . . . C35 C 1.0511(4) 0.4531(4) 0.71141(19) 0.0593(15) Uani 1 1 d . U . . . H35 H 1.047548 0.502215 0.702839 0.071 Uiso 1 1 calc R U . . . C141 C 0.6211(4) -0.1457(4) 0.7245(2) 0.0696(17) Uani 1 1 d . U . . . H141 H 0.635087 -0.197537 0.725132 0.084 Uiso 1 1 calc R U . . . C71 C 0.6590(3) 0.6484(4) 0.46432(18) 0.0584(15) Uani 1 1 d . U . . . C143 C 1.2174(4) 0.0588(4) 0.5562(2) 0.0699(17) Uani 1 1 d . U . . . C9 C 1.2501(4) 0.0187(4) 0.5926(2) 0.078(2) Uani 1 1 d . U . . . H9 H 1.293781 -0.027275 0.593426 0.094 Uiso 1 1 calc R U . . . C145 C 1.2144(3) -0.5716(3) 0.84325(19) 0.0586(15) Uani 1 1 d . U . . . H145 H 1.175260 -0.573240 0.827455 0.070 Uiso 1 1 calc R U . . . C73 C 0.7089(4) 0.1199(4) 0.52104(18) 0.0632(16) Uani 1 1 d . U . . . H73 H 0.693077 0.082746 0.515440 0.076 Uiso 1 1 calc R U . . . C147 C 0.7095(5) 0.7197(4) 0.5219(2) 0.0856(10) Uani 1 1 d . U . . . C37 C 0.6667(4) 0.7182(4) 0.5584(2) 0.0856(11) Uani 1 1 d . U . . . H37 H 0.652388 0.677611 0.566417 0.103 Uiso 1 1 calc R U . . . C149 C 1.1124(3) -0.4108(3) 0.93259(16) 0.0497(13) Uani 1 1 d . U . . . H149 H 1.131250 -0.463540 0.936955 0.060 Uiso 1 1 calc R U . . . C75 C 0.7666(5) 0.4985(4) 0.5250(3) 0.092(2) Uani 1 1 d . U . . . H75 H 0.732919 0.499527 0.504428 0.111 Uiso 1 1 calc R U . . . C151 C 0.7922(4) 0.6827(4) 0.41313(19) 0.0716(18) Uani 1 1 d . U . . . H151 H 0.740213 0.703360 0.404517 0.086 Uiso 1 1 calc R U . . . C19 C 1.2826(4) -0.6328(4) 0.8507(2) 0.0761(19) Uani 1 1 d . U . . . H19 H 1.289885 -0.677274 0.840197 0.091 Uiso 1 1 calc R U . . . C153 C 0.7792(4) 0.1932(4) 0.50169(18) 0.0705(18) Uani 1 1 d . U . . . H153 H 0.812088 0.207124 0.482206 0.085 Uiso 1 1 calc R U . . . C77 C 1.0957(4) -0.3714(3) 0.96622(16) 0.0583(15) Uani 1 1 d . U . . . H77 H 1.103067 -0.397206 0.993891 0.070 Uiso 1 1 calc R U . . . C155 C 0.7326(4) 0.3215(4) 1.0207(2) 0.0720(18) Uani 1 1 d . U . . . H155 H 0.765099 0.315648 1.043032 0.086 Uiso 1 1 calc R U . . . C39 C 0.8500(5) 0.6845(4) 0.3849(2) 0.085(2) Uani 1 1 d . U . . . H39 H 0.837684 0.704802 0.356447 0.102 Uiso 1 1 calc R U . . . C157 C 1.1107(4) 0.4014(4) 0.73474(19) 0.0629(15) Uani 1 1 d . U . . . C79 C 0.8173(5) 0.5567(4) 0.5611(2) 0.088(2) Uani 1 1 d . U . . . H79 H 0.819367 0.601344 0.566704 0.106 Uiso 1 1 calc R U . . . C159 C 0.6644(5) 0.3815(4) 1.0144(2) 0.082(2) Uani 1 1 d . U . . . C5 C 1.3406(4) -0.6314(4) 0.8729(2) 0.081(2) Uani 1 1 d . U . . . H5 H 1.387033 -0.674691 0.877750 0.097 Uiso 1 1 calc R U . . . C161 C 0.8858(4) 0.6233(5) 0.4664(2) 0.082(2) Uani 1 1 d . U . . . H161 H 0.899517 0.601157 0.494401 0.099 Uiso 1 1 calc R U . . . C81 C 0.6655(5) 0.5891(4) 0.7861(2) 0.106(3) Uani 1 1 d . U . . . C163 C 0.5632(4) 0.0932(5) 0.96028(18) 0.0715(18) Uani 1 1 d . U . . . H163 H 0.526930 0.113770 0.981489 0.086 Uiso 1 1 calc R U . . . C41 C 0.6507(3) -0.1725(4) 0.8835(2) 0.0721(19) Uani 1 1 d . U . . . H41 H 0.691875 -0.160165 0.889024 0.086 Uiso 1 1 calc R U . . . C165 C 1.3040(3) -0.2492(4) 0.8462(3) 0.0780(19) Uani 1 1 d . U . . . C83 C 0.6628(3) -0.2442(4) 0.8845(2) 0.0653(16) Uani 1 1 d . U . . . H83 H 0.711946 -0.282022 0.892060 0.078 Uiso 1 1 calc R U . . . C167 C 0.8028(6) 0.4332(5) 0.5529(3) 0.112(3) Uani 1 1 d . U . . . H167 H 0.795989 0.389327 0.550335 0.134 Uiso 1 1 calc R U . . . C21 C 1.3313(4) -0.5675(4) 0.8880(2) 0.0758(19) Uani 1 1 d . U . . . H21 H 1.371776 -0.566140 0.902792 0.091 Uiso 1 1 calc R U . . . C169 C 1.2733(4) -0.2091(4) 0.8799(2) 0.0782(19) Uani 1 1 d . U . . . H169 H 1.303995 -0.213685 0.902859 0.094 Uiso 1 1 calc R U . . . C85 C 1.2605(3) -0.2466(4) 0.8146(3) 0.0769(19) Uani 1 1 d . U . . . H85 H 1.282496 -0.275366 0.792375 0.092 Uiso 1 1 calc R U . . . C171 C 0.6069(5) 0.6343(4) 0.7081(3) 0.088(2) Uani 1 1 d . U . . . H171 H 0.587489 0.650145 0.680461 0.106 Uiso 1 1 calc R U . . . C43 C 0.7483(5) 0.4908(6) 0.9280(3) 0.125(4) Uani 1 1 d . U . . . H43A H 0.757600 0.441577 0.920981 0.188 Uiso 1 1 calc R U . . . H43B H 0.775010 0.485055 0.953906 0.188 Uiso 1 1 calc R U . . . H43C H 0.767420 0.517456 0.905209 0.188 Uiso 1 1 calc R U . . . C173 C 0.9239(5) 0.6576(4) 0.3976(2) 0.088(2) Uani 1 1 d . U . . . H173 H 0.963272 0.659191 0.378400 0.105 Uiso 1 1 calc R U . . . F35 F 0.5041(4) 0.7325(3) 0.7301(2) 0.202(4) Uani 1 1 d . U . . . C87 C 0.8527(5) 0.4938(5) 0.5878(2) 0.097(2) Uani 1 1 d . U . . . H87 H 0.882376 0.493656 0.610181 0.116 Uiso 1 1 calc R U . . . C175 C 0.6446(5) 0.7737(4) 0.5832(3) 0.0879(11) Uani 1 1 d . U . . . H175 H 0.616776 0.770677 0.608428 0.105 Uiso 1 1 calc R U . . . C11 C 0.6684(4) 0.5962(4) 0.4391(2) 0.088(2) Uani 1 1 d . U . . . H11 H 0.717855 0.557541 0.436518 0.106 Uiso 1 1 calc R U . . . C177 C 0.9403(5) 0.6286(5) 0.4379(3) 0.106(3) Uani 1 1 d . U . . . H177 H 0.991708 0.611201 0.446938 0.127 Uiso 1 1 calc R U . . . C89 C 1.3774(3) -0.2525(4) 0.63454(17) 0.107(3) Uani 1 1 d G U . . . C179 C 1.4121(4) -0.2045(4) 0.6381(2) 0.127(3) Uani 1 1 d G U . . . H179 H 1.413977 -0.190032 0.664523 0.152 Uiso 1 1 calc R U . . . C45 C 1.4440(3) -0.1777(3) 0.6030(3) 0.143(4) Uani 1 1 d G U . . . H45 H 1.467713 -0.144870 0.605378 0.171 Uiso 1 1 calc R U . . . C181 C 1.4412(3) -0.1988(4) 0.5643(2) 0.136(3) Uani 1 1 d G U . . . H181 H 1.463037 -0.180493 0.540259 0.163 Uiso 1 1 calc R U . . . C91 C 1.4065(4) -0.2468(4) 0.56072(16) 0.112(3) Uani 1 1 d G U . . . H91 H 1.404624 -0.261278 0.534284 0.135 Uiso 1 1 calc R U . . . C183 C 1.3746(3) -0.2736(3) 0.5959(2) 0.101(2) Uani 1 1 d G U . . . H183 H 1.350886 -0.306441 0.593429 0.121 Uiso 1 1 calc R U . . . C23 C 0.6622(5) 0.8315(4) 0.5717(3) 0.0905(11) Uani 1 1 d . U . . . H23 H 0.647531 0.869860 0.588930 0.109 Uiso 1 1 calc R U . . . C185 C 0.5382(5) 0.6543(6) 0.4201(3) 0.119(3) Uani 1 1 d . U . . . H185 H 0.496761 0.657340 0.404300 0.143 Uiso 1 1 calc R U . . . C93 C 0.7255(5) 0.7802(4) 0.5095(3) 0.0891(11) Uani 1 1 d . U . . . H93 H 0.752256 0.784423 0.484037 0.107 Uiso 1 1 calc R U . . . C187 C 0.5707(6) 0.6707(4) 0.7387(3) 0.115(3) Uani 1 1 d . U . . . C47 C 0.6078(5) 0.5980(6) 0.4170(3) 0.105(3) Uani 1 1 d . U . . . H47 H 0.615218 0.560415 0.400145 0.126 Uiso 1 1 calc R U . . . C189 C 0.8696(4) 0.4794(4) 0.3922(2) 0.117(3) Uani 1 1 d G U . . . H189 H 0.899300 0.508122 0.388153 0.141 Uiso 1 1 calc R U . . . C95 C 0.8152(4) 0.4897(4) 0.36287(17) 0.133(4) Uani 1 1 d G U . . . H95 H 0.807665 0.525621 0.338703 0.160 Uiso 1 1 calc R U . . . C191 C 0.7717(4) 0.4476(5) 0.3689(2) 0.141(4) Uani 1 1 d G U . . . H191 H 0.734481 0.454752 0.348787 0.170 Uiso 1 1 calc R U . . . C3 C 0.7826(4) 0.3952(4) 0.4042(3) 0.145(4) Uani 1 1 d G U . . . H3 H 0.752931 0.366383 0.408322 0.175 Uiso 1 1 calc R U . . . C193 C 0.8371(5) 0.3848(4) 0.4336(2) 0.146(4) Uani 1 1 d G U . . . H193 H 0.844565 0.348883 0.457772 0.176 Uiso 1 1 calc R U . . . C97 C 0.8805(4) 0.4269(4) 0.4276(2) 0.128(3) Uani 1 1 d G U . . . C195 C 0.5880(5) 0.7035(5) 0.4677(3) 0.123(4) Uani 1 1 d . U . . . H195 H 0.578976 0.740692 0.485129 0.148 Uiso 1 1 calc R U . . . C49 C 0.5964(6) 0.6510(5) 0.7782(3) 0.152(5) Uani 1 1 d . U . . . H49 H 0.568392 0.678353 0.800022 0.183 Uiso 1 1 calc R U . . . C197 C 0.5268(5) 0.7036(7) 0.4440(4) 0.154(5) Uani 1 1 d . U . . . H197 H 0.476705 0.741467 0.446151 0.185 Uiso 1 1 calc R U . . . C99 C 0.7013(5) 0.8362(4) 0.5355(3) 0.0913(11) Uani 1 1 d . U . . . H99 H 0.712514 0.878617 0.527413 0.110 Uiso 1 1 calc R U . . . C199 C 1.3469(7) -0.2797(6) 0.6727(3) 0.177(6) Uani 1 1 d . U . . . H19A H 1.375432 -0.333677 0.679044 0.266 Uiso 1 1 calc R U . . . H19B H 1.292566 -0.268109 0.668934 0.266 Uiso 1 1 calc R U . . . H19C H 1.352181 -0.255601 0.695859 0.266 Uiso 1 1 calc R U . . . C25 C 0.9436(8) 0.4216(8) 0.4582(4) 0.208(7) Uani 1 1 d . U . . . H25A H 0.927617 0.468988 0.469276 0.312 Uiso 1 1 calc R U . . . H25B H 0.992386 0.410870 0.443013 0.312 Uiso 1 1 calc R U . . . H25C H 0.949983 0.381662 0.481416 0.312 Uiso 1 1 calc R U . . . F9 F 1.1678(4) -0.1348(5) 0.9090(2) 0.089(3) Uani 0.513(8) 1 d . U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0249(3) 0.0263(3) 0.0244(3) -0.0032(2) 0.0002(2) -0.0100(2) Cu4 0.0312(3) 0.0288(3) 0.0258(3) -0.0009(2) 0.0006(2) -0.0136(2) Cu6 0.0254(3) 0.0285(3) 0.0295(3) -0.0027(2) -0.0001(2) -0.0078(2) Cu8 0.0299(3) 0.0278(3) 0.0248(3) -0.0016(2) 0.0017(2) -0.0116(2) Cu10 0.0316(3) 0.0328(3) 0.0262(3) -0.0016(2) -0.0038(2) -0.0140(2) Cu12 0.0313(3) 0.0295(3) 0.0269(3) -0.0068(2) 0.0022(2) -0.0116(2) Cu14 0.0302(3) 0.0303(3) 0.0274(3) -0.0068(2) 0.0012(2) -0.0096(2) Cu16 0.0281(3) 0.0273(3) 0.0266(3) -0.0006(2) 0.0004(2) -0.0099(2) Cu18 0.0274(3) 0.0314(3) 0.0313(3) -0.0048(2) -0.0011(2) -0.0126(2) Cu20 0.0337(3) 0.0261(3) 0.0310(3) -0.0055(2) 0.0024(2) -0.0121(2) Cu22 0.0244(3) 0.0286(3) 0.0309(3) -0.0027(2) -0.0011(2) -0.0076(2) Cu24 0.0282(3) 0.0335(3) 0.0306(3) -0.0057(2) 0.0002(2) -0.0144(2) Cu25 0.0302(3) 0.0370(3) 0.0354(3) 0.0023(3) -0.0008(2) -0.0113(3) Cu13 0.0244(3) 0.0363(3) 0.0315(3) -0.0017(2) 0.0029(2) -0.0097(2) Cu7 0.0338(3) 0.0311(3) 0.0373(3) -0.0007(2) 0.0058(2) -0.0106(3) Cu15 0.0407(3) 0.0345(3) 0.0318(3) -0.0059(2) 0.0068(2) -0.0140(3) Cu2 0.0323(3) 0.0443(4) 0.0382(3) -0.0147(3) 0.0071(2) -0.0170(3) Cu17 0.0389(3) 0.0380(3) 0.0341(3) -0.0041(3) -0.0010(2) -0.0181(3) Cu9 0.0337(3) 0.0475(4) 0.0370(3) 0.0021(3) -0.0030(2) -0.0213(3) Cu19 0.0342(3) 0.0419(4) 0.0353(3) -0.0094(3) -0.0056(2) -0.0082(3) Cu5 0.0374(3) 0.0354(3) 0.0495(4) -0.0142(3) 0.0011(3) -0.0134(3) Cu21 0.0368(3) 0.0305(3) 0.0486(4) 0.0023(3) -0.0057(3) -0.0124(3) Cu11 0.0489(4) 0.0403(4) 0.0317(3) -0.0053(3) 0.0031(3) -0.0209(3) Cu23 0.0498(4) 0.0517(4) 0.0370(3) -0.0071(3) 0.0117(3) -0.0299(3) Cu3 0.0519(4) 0.0421(4) 0.0292(3) -0.0033(3) -0.0027(3) -0.0104(3) S1 0.0309(6) 0.0266(6) 0.0331(6) -0.0037(5) 0.0014(5) -0.0113(5) S4 0.0284(5) 0.0333(6) 0.0252(5) -0.0026(5) -0.0002(4) -0.0133(5) S6 0.0224(5) 0.0322(6) 0.0352(4) -0.0041(5) 0.0022(4) -0.0097(5) S8 0.0329(6) 0.0298(6) 0.0276(5) -0.0059(4) -0.0002(4) -0.0123(5) S10 0.0261(5) 0.0330(6) 0.0291(6) -0.0053(5) 0.0028(4) -0.0096(5) S12 0.0335(5) 0.0298(6) 0.0291(6) -0.0015(5) 0.0019(4) -0.0155(5) S14 0.0294(6) 0.0268(6) 0.0322(5) 0.0003(5) 0.0011(4) -0.0079(5) S16 0.0279(6) 0.0319(6) 0.0355(6) -0.0048(5) -0.0038(4) -0.0105(5) S18 0.0306(6) 0.0343(7) 0.0293(6) -0.0078(5) 0.0005(4) -0.0140(5) S9 0.0282(6) 0.0295(6) 0.0308(6) -0.0062(5) 0.0005(4) -0.0064(5) S5 0.0272(5) 0.0394(7) 0.0294(6) -0.0058(5) 0.0033(4) -0.0143(5) S11 0.0326(6) 0.0314(6) 0.0236(5) -0.0023(5) 0.0019(4) -0.0100(5) S3 0.0343(6) 0.0307(7) 0.0363(6) 0.0042(5) -0.0028(5) -0.0108(5) S13 0.0371(6) 0.0392(7) 0.0366(6) -0.0029(5) 0.0020(5) -0.0218(6) S7 0.0336(6) 0.0423(7) 0.0327(6) -0.0067(5) 0.0064(5) -0.0176(6) S15 0.0469(7) 0.0333(7) 0.0424(7) -0.0059(5) -0.0020(5) -0.0189(6) S2 0.0350(6) 0.0415(7) 0.0303(6) -0.0053(5) -0.0047(5) -0.0098(6) S17 0.0390(6) 0.0372(7) 0.0305(6) -0.0036(5) 0.0052(5) -0.0156(6) P1 0.0364(7) 0.0361(7) 0.0344(7) -0.0014(5) -0.0008(5) -0.0129(6) P3 0.0319(6) 0.0370(7) 0.0363(7) -0.0034(5) 0.0019(5) -0.0146(6) P2 0.0486(8) 0.0447(9) 0.0418(8) 0.0033(6) -0.0021(6) -0.0149(7) F1 0.0320(14) 0.0532(19) 0.0502(17) 0.0008(14) -0.0065(12) -0.0131(14) F4 0.0510(18) 0.0408(18) 0.065(2) 0.0163(15) -0.0087(15) -0.0177(15) F6 0.081(2) 0.0464(19) 0.0589(19) -0.0173(15) 0.0050(16) -0.0357(18) F8 0.0517(18) 0.086(2) 0.0448(17) -0.0111(16) 0.0135(14) -0.0427(18) F10 0.0518(19) 0.072(2) 0.081(2) -0.0292(19) -0.0259(17) -0.0129(18) F12 0.0418(18) 0.105(3) 0.088(3) -0.051(2) 0.0210(17) -0.034(2) F14 0.080(2) 0.067(2) 0.0354(17) 0.0124(16) 0.0080(16) 0.0006(19) F16 0.065(2) 0.083(3) 0.060(2) -0.0263(19) 0.0296(17) -0.023(2) F18 0.085(2) 0.049(2) 0.062(2) 0.0204(16) 0.0045(18) -0.0284(19) F20 0.087(3) 0.041(2) 0.090(3) 0.0123(18) -0.028(2) -0.0349(19) F22 0.068(2) 0.078(3) 0.091(3) -0.037(2) 0.0049(19) -0.047(2) F24 0.097(3) 0.061(2) 0.071(2) 0.0246(18) 0.005(2) -0.040(2) F26 0.078(2) 0.042(2) 0.114(3) -0.018(2) -0.005(2) -0.0214(19) F28 0.0459(19) 0.092(3) 0.0498(19) 0.0033(18) 0.0124(15) -0.0029(18) F30 0.094(3) 0.086(3) 0.067(2) -0.021(2) 0.008(2) -0.052(2) F32 0.054(2) 0.065(2) 0.092(3) 0.000(2) -0.0247(19) 0.0135(18) F34 0.056(2) 0.090(3) 0.095(3) -0.016(2) -0.0103(18) -0.047(2) F36 0.056(2) 0.106(3) 0.081(3) -0.037(2) -0.0190(18) -0.009(2) F37 0.087(3) 0.171(4) 0.0315(17) -0.008(2) 0.0022(16) -0.087(3) F19 0.122(3) 0.076(3) 0.054(2) -0.0342(19) -0.002(2) -0.036(2) F5 0.0416(19) 0.053(2) 0.139(4) -0.024(2) 0.009(2) 0.0032(16) F21 0.111(3) 0.118(4) 0.053(2) -0.046(2) 0.015(2) -0.032(3) F11 0.0364(18) 0.066(3) 0.134(3) 0.005(2) -0.028(2) -0.0015(17) F23 0.085(3) 0.071(3) 0.097(3) 0.007(2) 0.000(2) -0.001(2) F3 0.099(3) 0.092(3) 0.068(2) -0.052(2) 0.040(2) -0.030(2) F25 0.144(4) 0.078(3) 0.132(4) -0.053(3) 0.091(3) -0.077(3) F13 0.093(3) 0.139(4) 0.099(3) -0.026(3) -0.007(2) -0.091(3) C1 0.027(2) 0.028(2) 0.034(2) -0.0063(19) -0.0023(18) -0.0030(19) C4 0.031(2) 0.023(2) 0.030(2) 0.0019(18) -0.0025(17) -0.0040(19) C6 0.034(2) 0.038(3) 0.030(2) 0.001(2) 0.0030(19) -0.012(2) C8 0.022(2) 0.033(3) 0.029(2) 0.0019(19) -0.0030(17) -0.0055(19) C10 0.027(2) 0.028(3) 0.042(2) -0.009(2) -0.0015(18) -0.0073(19) C12 0.025(2) 0.023(2) 0.044(2) 0.0001(19) 0.0046(19) -0.0059(19) F27 0.139(4) 0.111(4) 0.086(3) -0.069(3) 0.066(3) -0.065(3) C14 0.039(3) 0.050(3) 0.029(2) -0.006(2) 0.0006(19) -0.029(2) C16 0.032(2) 0.041(3) 0.038(3) -0.001(2) -0.0009(19) -0.012(2) F7 0.102(3) 0.121(4) 0.075(3) -0.069(3) 0.027(2) -0.028(3) C18 0.039(3) 0.035(3) 0.049(3) -0.008(2) 0.003(2) -0.014(2) C20 0.029(2) 0.044(3) 0.029(2) -0.009(2) 0.0007(18) -0.017(2) C22 0.029(2) 0.035(3) 0.035(2) -0.0043(19) 0.0009(18) -0.013(2) C24 0.045(3) 0.036(3) 0.038(3) -0.004(2) 0.000(2) -0.014(2) C26 0.044(3) 0.039(3) 0.036(3) -0.001(2) 0.001(2) -0.018(2) C28 0.039(3) 0.029(3) 0.030(2) -0.0043(19) 0.0000(18) -0.013(2) C30 0.035(3) 0.038(3) 0.043(3) -0.007(2) 0.003(2) -0.016(2) C32 0.034(2) 0.025(2) 0.024(2) -0.0009(18) -0.0004(17) -0.0095(19) C34 0.043(3) 0.038(3) 0.042(3) 0.001(2) -0.004(2) -0.017(2) C36 0.038(3) 0.043(3) 0.047(3) -0.011(2) 0.003(2) -0.012(2) C38 0.042(3) 0.040(3) 0.042(3) -0.005(2) -0.001(2) -0.010(2) C40 0.038(2) 0.035(3) 0.038(3) -0.001(2) -0.002(2) -0.011(2) C42 0.037(2) 0.035(3) 0.029(2) -0.0035(19) -0.0024(18) -0.011(2) F29 0.118(3) 0.172(5) 0.083(3) -0.075(3) 0.026(2) -0.100(4) C44 0.035(2) 0.037(3) 0.031(2) -0.007(2) 0.0066(18) -0.017(2) C46 0.053(3) 0.047(3) 0.046(3) 0.001(2) -0.007(2) -0.029(3) C48 0.046(3) 0.046(3) 0.035(3) -0.005(2) 0.007(2) -0.025(2) C50 0.029(2) 0.044(3) 0.035(2) -0.013(2) -0.0031(18) -0.016(2) C52 0.037(3) 0.040(3) 0.048(3) -0.008(2) 0.003(2) -0.013(2) C54 0.041(3) 0.044(3) 0.048(3) -0.018(2) 0.003(2) -0.015(2) C56 0.034(2) 0.035(3) 0.040(3) -0.002(2) -0.003(2) -0.009(2) C58 0.042(3) 0.054(3) 0.033(2) -0.003(2) -0.001(2) -0.011(2) C60 0.072(4) 0.025(3) 0.048(3) -0.005(2) -0.008(2) -0.016(3) C62 0.040(3) 0.032(3) 0.047(3) 0.004(2) -0.004(2) -0.012(2) C64 0.034(2) 0.051(3) 0.047(3) -0.017(2) 0.013(2) -0.028(2) C66 0.033(2) 0.051(3) 0.026(2) -0.007(2) -0.0055(18) -0.009(2) C68 0.037(3) 0.042(3) 0.056(3) 0.000(2) -0.001(2) -0.021(2) C70 0.039(3) 0.047(3) 0.043(3) 0.000(2) -0.005(2) -0.019(2) C72 0.058(3) 0.045(3) 0.049(3) -0.006(2) -0.014(2) -0.021(3) C74 0.041(3) 0.031(3) 0.034(3) 0.003(2) -0.005(2) -0.002(2) C76 0.035(2) 0.033(3) 0.041(3) -0.005(2) 0.0023(19) -0.017(2) C78 0.044(3) 0.050(3) 0.035(3) -0.004(2) 0.005(2) -0.011(3) F15 0.042(2) 0.107(4) 0.190(5) -0.017(4) -0.020(3) 0.014(2) C80 0.049(3) 0.054(3) 0.038(3) 0.007(2) -0.002(2) -0.018(3) F31 0.176(5) 0.158(5) 0.053(2) 0.042(3) -0.001(3) -0.107(4) C82 0.052(3) 0.082(4) 0.029(3) -0.015(3) 0.006(2) -0.019(3) C84 0.051(3) 0.031(3) 0.070(3) 0.000(2) 0.005(3) -0.017(3) C86 0.041(3) 0.041(3) 0.033(2) -0.001(2) -0.0010(19) -0.015(2) C88 0.046(3) 0.039(3) 0.058(3) 0.017(2) 0.002(2) -0.015(3) C90 0.059(3) 0.035(3) 0.035(3) 0.003(2) 0.006(2) -0.019(2) C92 0.034(2) 0.035(3) 0.036(3) -0.002(2) 0.0024(19) -0.010(2) C94 0.025(2) 0.041(3) 0.051(3) -0.006(2) 0.002(2) -0.012(2) F2 0.194(6) 0.105(4) 0.106(4) -0.076(3) 0.039(4) -0.051(4) C96 0.035(3) 0.048(3) 0.056(3) -0.011(2) -0.003(2) -0.017(2) C98 0.055(3) 0.049(3) 0.035(3) -0.008(2) -0.002(2) -0.018(3) C100 0.041(3) 0.049(3) 0.051(3) 0.005(2) 0.000(2) -0.012(2) C102 0.033(2) 0.040(3) 0.045(3) -0.010(2) 0.010(2) -0.020(2) C104 0.049(3) 0.046(3) 0.038(3) -0.003(2) 0.010(2) -0.013(2) C106 0.034(3) 0.053(3) 0.044(3) -0.004(2) 0.002(2) -0.011(2) C108 0.061(4) 0.068(4) 0.039(3) -0.011(3) 0.009(3) -0.010(3) C110 0.039(3) 0.044(3) 0.033(2) -0.001(2) -0.003(2) -0.019(2) C112 0.046(3) 0.065(4) 0.048(3) -0.010(3) 0.002(2) -0.032(3) C114 0.050(3) 0.070(4) 0.033(2) -0.008(3) 0.000(2) -0.033(3) C116 0.076(4) 0.044(3) 0.036(3) -0.013(2) -0.002(2) -0.020(3) C118 0.045(3) 0.035(3) 0.035(2) -0.004(2) 0.006(2) -0.013(2) C120 0.053(3) 0.043(3) 0.042(3) -0.002(2) 0.002(2) -0.028(2) C122 0.056(3) 0.038(3) 0.035(3) 0.003(2) -0.004(2) -0.021(2) C124 0.058(3) 0.041(3) 0.034(3) -0.005(2) 0.014(2) -0.022(2) C126 0.031(2) 0.042(3) 0.055(3) -0.010(2) 0.003(2) -0.013(2) C128 0.041(3) 0.033(3) 0.065(3) -0.011(2) -0.007(2) -0.016(2) C130 0.052(3) 0.045(3) 0.045(3) 0.000(2) -0.010(2) -0.003(3) C132 0.036(3) 0.048(3) 0.058(3) -0.005(3) 0.007(2) -0.017(2) C134 0.041(3) 0.042(3) 0.061(3) 0.000(3) 0.005(2) -0.023(2) C136 0.040(3) 0.034(3) 0.046(3) -0.003(2) -0.003(2) -0.011(2) C138 0.040(3) 0.038(3) 0.071(3) -0.005(3) -0.017(2) 0.001(2) C140 0.060(3) 0.063(4) 0.041(3) -0.009(2) 0.016(2) -0.030(3) C142 0.051(3) 0.050(3) 0.053(3) 0.005(3) -0.009(2) -0.022(3) C144 0.033(2) 0.051(3) 0.054(3) -0.009(3) -0.004(2) -0.013(2) C146 0.050(3) 0.056(4) 0.081(4) -0.012(3) -0.002(3) -0.029(3) C148 0.049(3) 0.054(3) 0.035(2) -0.011(2) 0.006(2) -0.030(3) C150 0.059(3) 0.056(4) 0.041(3) -0.008(3) 0.003(3) 0.003(3) C152 0.091(5) 0.067(4) 0.049(3) 0.011(3) -0.012(3) -0.048(4) F33 0.203(6) 0.156(5) 0.082(3) -0.067(3) -0.049(4) 0.088(5) C154 0.050(3) 0.065(4) 0.046(3) -0.017(3) 0.002(2) -0.023(3) C156 0.050(3) 0.051(3) 0.058(3) -0.010(3) -0.003(3) -0.018(3) C158 0.061(3) 0.050(4) 0.047(3) -0.003(3) 0.008(2) -0.022(3) C160 0.039(2) 0.044(3) 0.034(2) -0.001(2) 0.000(2) -0.022(2) C162 0.042(3) 0.043(3) 0.067(3) -0.012(3) -0.003(2) -0.022(3) C164 0.035(3) 0.050(3) 0.070(3) -0.014(3) -0.009(2) -0.011(3) C166 0.053(3) 0.054(3) 0.046(3) -0.011(2) 0.014(2) -0.018(3) C168 0.047(3) 0.076(4) 0.042(3) -0.013(3) 0.010(2) -0.032(3) C170 0.044(3) 0.052(3) 0.075(4) -0.029(3) 0.013(3) -0.025(3) C172 0.045(3) 0.042(3) 0.043(3) 0.002(2) 0.001(2) -0.012(2) C174 0.057(3) 0.053(4) 0.050(3) 0.015(3) -0.009(3) -0.014(3) C176 0.052(3) 0.054(4) 0.040(3) -0.018(2) 0.014(2) -0.013(3) C178 0.062(4) 0.058(4) 0.069(4) -0.030(3) 0.026(3) -0.038(3) C180 0.037(3) 0.037(3) 0.047(3) 0.003(2) 0.005(2) -0.012(2) C182 0.046(3) 0.041(3) 0.063(4) 0.009(3) -0.012(3) -0.005(2) C184 0.064(4) 0.102(5) 0.049(3) -0.028(3) 0.005(3) -0.049(4) C186 0.036(3) 0.059(4) 0.067(3) -0.014(3) 0.006(2) 0.000(3) C188 0.073(4) 0.039(3) 0.045(3) -0.003(2) -0.003(3) -0.027(3) C190 0.052(3) 0.043(3) 0.060(3) -0.017(3) 0.010(2) -0.016(3) C192 0.091(5) 0.043(4) 0.068(4) 0.000(3) -0.021(3) -0.018(3) C194 0.044(3) 0.050(4) 0.091(4) -0.023(3) -0.012(3) -0.013(3) C196 0.043(3) 0.045(3) 0.075(4) -0.009(3) -0.001(3) -0.020(2) C198 0.049(3) 0.074(4) 0.054(3) -0.008(3) -0.012(3) -0.030(3) C200 0.061(4) 0.073(4) 0.042(3) -0.015(3) 0.008(3) -0.033(3) C201 0.035(3) 0.050(3) 0.088(4) 0.011(3) 0.010(3) -0.018(3) C101 0.057(3) 0.083(5) 0.048(3) -0.014(3) -0.007(2) -0.041(3) C51 0.039(3) 0.064(4) 0.050(3) -0.020(3) 0.009(2) -0.024(3) C103 0.056(3) 0.054(4) 0.070(3) -0.005(3) 0.011(3) -0.034(3) C13 0.033(3) 0.042(3) 0.123(5) -0.013(3) 0.000(3) -0.017(3) C105 0.029(2) 0.052(3) 0.065(4) -0.005(3) -0.011(2) -0.004(2) C53 0.066(3) 0.068(4) 0.034(3) 0.005(3) -0.001(2) -0.033(3) C107 0.059(4) 0.085(4) 0.052(3) -0.040(3) 0.011(3) -0.018(3) C27 0.065(4) 0.067(4) 0.046(3) -0.030(3) 0.018(3) -0.030(3) C109 0.068(4) 0.067(4) 0.042(3) 0.010(3) -0.003(3) -0.021(3) F17 0.077(5) 0.050(5) 0.074(5) -0.027(4) -0.027(4) -0.006(4) C55 0.044(3) 0.047(3) 0.064(4) -0.009(3) -0.005(3) -0.018(2) C111 0.049(3) 0.057(4) 0.100(4) -0.033(3) -0.001(3) -0.026(3) C7 0.050(3) 0.051(4) 0.056(3) -0.015(3) -0.013(2) -0.012(3) C113 0.057(3) 0.057(4) 0.045(3) -0.008(3) -0.002(2) -0.026(3) C57 0.046(3) 0.052(3) 0.043(3) -0.001(2) -0.002(2) -0.018(3) C115 0.069(4) 0.080(4) 0.043(3) -0.023(3) 0.015(3) -0.049(3) C29 0.067(4) 0.069(4) 0.066(4) -0.019(3) -0.008(3) -0.038(3) C117 0.077(4) 0.047(3) 0.057(3) -0.020(3) 0.027(3) -0.026(3) C59 0.057(4) 0.088(5) 0.040(3) -0.023(3) 0.001(3) -0.018(3) C119 0.028(3) 0.048(3) 0.090(4) -0.005(3) -0.017(3) -0.007(2) C15 0.057(3) 0.065(4) 0.049(3) 0.004(3) 0.012(3) -0.019(3) C121 0.073(5) 0.088(5) 0.080(5) 0.045(4) -0.017(4) -0.031(4) C61 0.065(4) 0.045(3) 0.056(3) -0.003(3) 0.007(3) -0.009(3) C123 0.064(4) 0.112(5) 0.068(4) -0.054(4) 0.026(3) -0.060(4) C31 0.046(3) 0.055(4) 0.071(4) -0.001(3) -0.015(3) -0.009(3) C125 0.030(3) 0.040(3) 0.093(4) -0.010(3) 0.006(3) -0.007(2) C63 0.050(3) 0.071(4) 0.054(3) 0.000(3) -0.012(3) -0.024(3) C127 0.049(3) 0.045(3) 0.050(3) -0.009(2) 0.006(2) -0.022(3) C2 0.055(3) 0.068(4) 0.044(3) -0.019(3) 0.007(2) -0.029(3) C129 0.049(3) 0.043(3) 0.072(4) -0.007(3) -0.002(3) -0.012(2) C65 0.093(5) 0.058(4) 0.061(4) -0.016(3) 0.011(3) 0.013(4) C131 0.076(4) 0.055(3) 0.035(3) -0.004(2) -0.005(3) -0.034(3) C33 0.072(4) 0.066(4) 0.096(4) -0.053(4) 0.028(4) -0.037(4) C133 0.095(5) 0.115(5) 0.040(3) 0.015(3) -0.006(3) -0.069(4) C67 0.139(4) 0.105(4) 0.190(5) 0.003(3) -0.009(4) -0.063(3) C135 0.140(4) 0.106(4) 0.190(5) 0.003(3) -0.009(4) -0.062(3) C17 0.141(4) 0.108(4) 0.191(5) 0.002(3) -0.009(4) -0.061(3) C137 0.141(4) 0.109(4) 0.191(5) 0.002(3) -0.009(4) -0.060(3) C69 0.141(4) 0.108(4) 0.191(5) 0.002(3) -0.009(4) -0.061(3) C139 0.140(4) 0.107(4) 0.191(5) 0.003(3) -0.009(4) -0.062(3) C35 0.081(4) 0.058(4) 0.063(4) -0.013(3) 0.005(3) -0.051(3) C141 0.064(4) 0.081(5) 0.090(4) -0.054(3) 0.033(3) -0.045(3) C71 0.047(3) 0.064(4) 0.047(3) 0.005(3) -0.011(2) -0.007(3) C143 0.092(5) 0.079(4) 0.058(3) -0.038(3) 0.041(3) -0.052(3) C9 0.085(5) 0.052(4) 0.081(4) -0.026(3) 0.030(3) -0.010(3) C145 0.052(3) 0.045(3) 0.071(4) -0.007(3) 0.008(3) -0.014(3) C73 0.074(4) 0.068(4) 0.045(3) -0.021(3) -0.008(3) -0.021(3) C147 0.100(2) 0.071(2) 0.097(2) -0.0306(19) 0.0346(19) -0.0453(19) C37 0.099(2) 0.072(2) 0.097(2) -0.0308(19) 0.0343(19) -0.0449(19) C149 0.066(4) 0.034(3) 0.045(3) 0.005(2) -0.009(3) -0.018(3) C75 0.114(6) 0.061(4) 0.098(6) 0.006(4) -0.039(5) -0.032(4) C151 0.091(5) 0.062(4) 0.054(3) 0.014(3) 0.001(3) -0.032(4) C19 0.059(4) 0.041(3) 0.117(6) -0.009(4) 0.017(4) -0.012(3) C153 0.067(4) 0.110(6) 0.044(3) -0.025(3) 0.017(3) -0.044(4) C77 0.091(4) 0.055(3) 0.029(3) 0.008(2) -0.012(3) -0.033(3) C155 0.088(4) 0.087(5) 0.057(4) -0.029(3) 0.002(3) -0.045(4) C39 0.133(6) 0.071(5) 0.051(4) 0.004(3) 0.022(4) -0.050(5) C157 0.066(4) 0.087(4) 0.058(4) -0.023(3) 0.007(3) -0.050(3) C79 0.110(6) 0.058(4) 0.073(4) -0.003(3) -0.040(4) -0.006(4) C159 0.116(5) 0.071(5) 0.056(4) -0.034(3) 0.026(3) -0.032(4) C5 0.050(4) 0.052(4) 0.111(6) 0.019(4) 0.004(3) -0.003(3) C161 0.051(3) 0.107(6) 0.071(4) 0.005(4) 0.011(3) -0.023(4) C81 0.128(7) 0.063(5) 0.069(4) -0.028(4) -0.024(4) 0.028(4) C163 0.072(4) 0.121(5) 0.034(3) -0.011(3) 0.016(3) -0.054(4) C41 0.037(3) 0.067(4) 0.112(5) -0.015(4) -0.012(3) -0.019(3) C165 0.037(3) 0.057(4) 0.123(6) 0.006(4) -0.016(3) -0.005(3) C83 0.041(3) 0.057(4) 0.085(4) -0.003(3) -0.006(3) -0.009(3) C167 0.158(8) 0.061(5) 0.113(7) 0.019(4) -0.041(6) -0.045(5) C21 0.043(3) 0.074(4) 0.092(5) 0.010(4) -0.017(3) -0.011(3) C169 0.048(3) 0.084(5) 0.091(5) 0.011(4) -0.034(3) -0.018(3) C85 0.043(3) 0.052(4) 0.121(6) -0.027(4) 0.000(3) 0.000(3) C171 0.110(6) 0.045(4) 0.095(5) 0.004(3) -0.043(4) -0.015(4) C43 0.117(6) 0.120(8) 0.097(7) 0.006(6) 0.008(5) -0.015(6) C173 0.109(5) 0.083(6) 0.077(4) -0.021(4) 0.048(4) -0.049(5) F35 0.193(6) 0.085(4) 0.228(7) -0.056(4) -0.120(5) 0.075(4) C87 0.111(6) 0.092(5) 0.058(4) 0.009(4) -0.028(4) -0.014(5) C175 0.101(2) 0.074(2) 0.098(2) -0.0311(19) 0.0342(19) -0.0431(19) C11 0.073(4) 0.080(5) 0.101(6) -0.013(4) -0.038(4) -0.014(4) C177 0.068(4) 0.135(8) 0.100(5) 0.001(5) 0.030(4) -0.037(5) C89 0.082(6) 0.085(6) 0.101(5) -0.011(5) -0.023(4) 0.022(4) C179 0.084(6) 0.134(9) 0.142(8) -0.070(7) -0.003(5) -0.005(5) C45 0.075(6) 0.161(10) 0.193(10) -0.080(8) 0.008(6) -0.031(6) C181 0.095(7) 0.138(9) 0.157(8) -0.024(7) 0.020(6) -0.032(6) C91 0.097(6) 0.108(7) 0.102(6) 0.004(5) -0.027(5) -0.014(5) C183 0.095(6) 0.078(6) 0.106(5) 0.010(4) -0.032(5) -0.015(4) C23 0.104(2) 0.075(2) 0.100(2) -0.0312(19) 0.0342(19) -0.042(2) C185 0.057(4) 0.164(9) 0.117(7) -0.053(6) -0.023(4) -0.011(5) C93 0.103(2) 0.073(2) 0.099(2) -0.0301(19) 0.0356(19) -0.0438(19) C187 0.131(7) 0.039(4) 0.131(6) -0.024(4) -0.057(5) 0.024(4) C47 0.073(5) 0.124(7) 0.110(6) -0.030(5) -0.030(4) -0.023(4) C189 0.128(7) 0.108(7) 0.105(6) 0.000(5) 0.002(5) -0.042(6) C95 0.082(6) 0.202(11) 0.090(6) 0.019(7) 0.004(4) -0.045(6) C191 0.115(8) 0.187(11) 0.116(8) -0.030(6) -0.002(6) -0.052(7) C3 0.157(10) 0.118(9) 0.184(10) -0.011(7) -0.040(8) -0.076(8) C193 0.177(11) 0.107(8) 0.167(10) 0.005(7) -0.024(7) -0.074(7) C97 0.123(8) 0.128(8) 0.133(8) 0.021(6) -0.035(6) -0.058(6) C195 0.079(5) 0.122(7) 0.117(7) -0.037(5) -0.051(5) 0.026(5) C49 0.168(9) 0.080(6) 0.114(6) -0.050(5) -0.046(6) 0.064(6) C197 0.069(5) 0.173(10) 0.167(9) -0.079(7) -0.056(6) 0.031(6) C99 0.105(2) 0.075(2) 0.101(2) -0.0303(19) 0.0349(19) -0.043(2) C199 0.190(12) 0.107(9) 0.127(8) 0.012(7) 0.028(8) 0.033(7) C25 0.194(13) 0.200(15) 0.204(13) -0.044(11) -0.112(11) -0.030(11) F9 0.068(5) 0.121(7) 0.070(5) -0.041(5) -0.026(3) -0.018(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 Cu4 Cu1 Cu6 87.65(2) . . ? Cu4 Cu1 Cu8 62.102(19) . . ? Cu6 Cu1 Cu8 55.675(19) . . ? Cu10 Cu1 Cu4 109.65(2) . . ? Cu10 Cu1 Cu6 93.13(2) . . ? Cu10 Cu1 Cu8 146.52(3) . . ? Cu10 Cu1 Cu12 62.49(2) . . ? Cu10 Cu1 Cu14 91.66(2) . . ? Cu10 Cu1 Cu16 146.46(3) . . ? Cu10 Cu1 Cu18 119.59(2) . . ? Cu10 Cu1 Cu22 65.23(2) . . ? Cu10 Cu1 Cu24 122.42(3) . . ? Cu10 Cu1 Cu13 57.644(19) . . ? Cu12 Cu1 Cu4 56.520(19) . . ? Cu12 Cu1 Cu6 118.61(2) . . ? Cu12 Cu1 Cu8 118.61(2) . . ? Cu12 Cu1 Cu14 60.24(2) . . ? Cu12 Cu1 Cu16 89.75(2) . . ? Cu12 Cu1 Cu18 120.47(3) . . ? Cu12 Cu1 Cu22 59.561(19) . . ? Cu14 Cu1 Cu4 86.70(2) . . ? Cu14 Cu1 Cu6 173.57(3) . . ? Cu14 Cu1 Cu8 118.64(2) . . ? Cu14 Cu1 Cu16 56.564(19) . . ? Cu14 Cu1 Cu18 60.23(2) . . ? Cu14 Cu1 Cu22 119.57(3) . . ? Cu16 Cu1 Cu4 62.51(2) . . ? Cu16 Cu1 Cu6 117.83(2) . . ? Cu16 Cu1 Cu8 62.154(19) . . ? Cu16 Cu1 Cu18 56.933(19) . . ? Cu16 Cu1 Cu22 118.36(2) . . ? Cu18 Cu1 Cu4 119.44(3) . . ? Cu18 Cu1 Cu6 120.48(2) . . ? Cu18 Cu1 Cu8 89.64(2) . . ? Cu18 Cu1 Cu22 174.95(3) . . ? Cu20 Cu1 Cu4 144.76(3) . . ? Cu20 Cu1 Cu6 62.87(2) . . ? Cu20 Cu1 Cu8 109.10(2) . . ? Cu20 Cu1 Cu10 57.22(2) . . ? Cu20 Cu1 Cu12 119.56(3) . . ? Cu20 Cu1 Cu14 123.48(2) . . ? Cu20 Cu1 Cu16 147.28(3) . . ? Cu20 Cu1 Cu18 93.28(2) . . ? Cu20 Cu1 Cu22 90.78(2) . . ? Cu20 Cu1 Cu24 65.22(2) . . ? Cu20 Cu1 Cu13 58.01(2) . . ? Cu22 Cu1 Cu4 55.924(19) . . ? Cu22 Cu1 Cu6 59.073(19) . . ? Cu22 Cu1 Cu8 86.20(2) . . ? Cu24 Cu1 Cu4 118.13(2) . . ? Cu24 Cu1 Cu6 60.31(2) . . ? Cu24 Cu1 Cu8 56.068(19) . . ? Cu24 Cu1 Cu12 174.54(3) . . ? Cu24 Cu1 Cu14 120.14(2) . . ? Cu24 Cu1 Cu16 86.37(2) . . ? Cu24 Cu1 Cu18 60.18(2) . . ? Cu24 Cu1 Cu22 119.24(2) . . ? Cu24 Cu1 Cu13 91.45(2) . . ? Cu13 Cu1 Cu4 147.47(3) . . ? Cu13 Cu1 Cu6 120.79(3) . . ? Cu13 Cu1 Cu8 145.75(3) . . ? Cu13 Cu1 Cu12 93.49(2) . . ? Cu13 Cu1 Cu14 65.51(2) . . ? Cu13 Cu1 Cu16 109.88(2) . . ? Cu13 Cu1 Cu18 62.01(2) . . ? Cu13 Cu1 Cu22 122.86(2) . . ? Cu1 Cu4 Cu8 59.066(19) . . ? Cu1 Cu4 Cu16 58.408(19) . . ? Cu8 Cu4 Cu16 59.779(19) . . ? Cu12 Cu4 Cu1 61.18(2) . . ? Cu12 Cu4 Cu8 120.24(2) . . ? Cu12 Cu4 Cu16 89.99(2) . . ? Cu12 Cu4 Cu2 157.41(3) . . ? Cu12 Cu4 Cu5 94.83(3) . . ? Cu22 Cu4 Cu1 61.77(2) . . ? Cu22 Cu4 Cu8 87.66(2) . . ? Cu22 Cu4 Cu12 63.34(2) . . ? Cu22 Cu4 Cu16 120.10(3) . . ? Cu22 Cu4 Cu2 94.31(3) . . ? Cu22 Cu4 Cu5 158.05(3) . . ? Cu2 Cu4 Cu1 112.60(3) . . ? Cu2 Cu4 Cu8 57.923(19) . . ? Cu2 Cu4 Cu16 105.15(2) . . ? Cu2 Cu4 Cu5 107.34(3) . . ? Cu5 Cu4 Cu1 111.06(3) . . ? Cu5 Cu4 Cu8 106.68(2) . . ? Cu5 Cu4 Cu16 58.26(2) . . ? S12 Cu4 Cu1 153.22(4) . . ? S12 Cu4 Cu8 99.02(3) . . ? S12 Cu4 Cu12 138.04(4) . . ? S12 Cu4 Cu16 98.33(3) . . ? S12 Cu4 Cu22 138.06(4) . . ? S12 Cu4 Cu2 57.27(3) . . ? S12 Cu4 Cu5 57.41(3) . . ? Cu1 Cu6 Cu20 57.520(19) . . ? Cu1 Cu6 Cu23 116.09(3) . . ? Cu8 Cu6 Cu1 62.16(2) . . ? Cu8 Cu6 Cu20 110.01(2) . . ? Cu8 Cu6 Cu22 90.52(2) . . ? Cu8 Cu6 Cu24 57.67(2) . . ? Cu8 Cu6 Cu25 167.31(3) . . ? Cu8 Cu6 Cu23 94.26(3) . . ? Cu20 Cu6 Cu23 142.08(3) . . ? Cu22 Cu6 Cu1 60.085(19) . . ? Cu22 Cu6 Cu20 88.26(2) . . ? Cu22 Cu6 Cu24 119.02(3) . . ? Cu22 Cu6 Cu25 95.12(2) . . ? Cu22 Cu6 Cu23 62.05(2) . . ? Cu24 Cu6 Cu1 59.085(19) . . ? Cu24 Cu6 Cu20 62.82(2) . . ? Cu24 Cu6 Cu23 151.25(3) . . ? Cu25 Cu6 Cu1 111.22(2) . . ? Cu25 Cu6 Cu20 58.95(2) . . ? Cu25 Cu6 Cu24 109.76(2) . . ? Cu25 Cu6 Cu23 98.42(2) . . ? S10 Cu6 Cu1 156.28(4) . . ? S10 Cu6 Cu8 134.51(4) . . ? S10 Cu6 Cu20 114.57(4) . . ? S10 Cu6 Cu22 99.24(4) . . ? S10 Cu6 Cu24 140.97(4) . . ? S10 Cu6 Cu25 55.67(3) . . ? S10 Cu6 Cu23 54.23(3) . . ? Cu1 Cu8 Cu4 58.832(19) . . ? Cu1 Cu8 Cu16 58.469(18) . . ? Cu6 Cu8 Cu1 62.16(2) . . ? Cu6 Cu8 Cu4 89.39(2) . . ? Cu6 Cu8 Cu16 120.63(2) . . ? Cu6 Cu8 Cu2 95.99(3) . . ? Cu6 Cu8 Cu19 158.01(3) . . ? Cu16 Cu8 Cu4 60.169(19) . . ? Cu24 Cu8 Cu1 61.14(2) . . ? Cu24 Cu8 Cu4 119.92(2) . . ? Cu24 Cu8 Cu6 64.57(2) . . ? Cu24 Cu8 Cu16 87.05(2) . . ? Cu24 Cu8 Cu2 160.40(3) . . ? Cu24 Cu8 Cu19 93.93(3) . . ? Cu2 Cu8 Cu1 113.36(3) . . ? Cu2 Cu8 Cu4 58.99(2) . . ? Cu2 Cu8 Cu16 106.29(3) . . ? Cu2 Cu8 Cu19 105.20(3) . . ? Cu19 Cu8 Cu1 112.81(3) . . ? Cu19 Cu8 Cu4 106.40(3) . . ? Cu19 Cu8 Cu16 59.02(2) . . ? S11 Cu8 Cu1 156.32(4) . . ? S11 Cu8 Cu4 101.49(4) . . ? S11 Cu8 Cu6 135.84(4) . . ? S11 Cu8 Cu16 101.45(4) . . ? S11 Cu8 Cu24 135.55(4) . . ? S11 Cu8 Cu2 56.95(3) . . ? S11 Cu8 Cu19 56.95(3) . . ? Cu1 Cu10 Cu12 59.10(2) . . ? Cu1 Cu10 Cu22 57.960(18) . . ? Cu1 Cu10 Cu7 109.49(2) . . ? Cu1 Cu10 Cu15 114.66(3) . . ? Cu12 Cu10 Cu22 56.273(19) . . ? Cu20 Cu10 Cu1 61.29(2) . . ? Cu20 Cu10 Cu12 120.24(3) . . ? Cu20 Cu10 Cu22 88.81(2) . . ? Cu20 Cu10 Cu13 60.68(2) . . ? Cu20 Cu10 Cu7 91.85(3) . . ? Cu20 Cu10 Cu15 157.84(3) . . ? Cu13 Cu10 Cu1 61.53(2) . . ? Cu13 Cu10 Cu12 93.75(2) . . ? Cu13 Cu10 Cu22 119.47(2) . . ? Cu13 Cu10 Cu7 152.40(3) . . ? Cu13 Cu10 Cu15 97.69(3) . . ? Cu7 Cu10 Cu12 103.49(2) . . ? Cu7 Cu10 Cu22 57.774(19) . . ? Cu15 Cu10 Cu12 62.09(2) . . ? Cu15 Cu10 Cu22 107.62(2) . . ? Cu15 Cu10 Cu7 109.36(3) . . ? S4 Cu10 Cu1 148.06(4) . . ? S4 Cu10 Cu12 94.05(4) . . ? S4 Cu10 Cu20 139.29(4) . . ? S4 Cu10 Cu22 93.69(3) . . ? S4 Cu10 Cu13 144.12(4) . . ? S4 Cu10 Cu7 56.77(3) . . ? S4 Cu10 Cu15 56.35(3) . . ? Cu1 Cu12 Cu10 58.404(19) . . ? Cu1 Cu12 Cu14 59.90(2) . . ? Cu1 Cu12 Cu15 110.02(3) . . ? Cu1 Cu12 Cu21 115.65(3) . . ? Cu4 Cu12 Cu1 62.30(2) . . ? Cu4 Cu12 Cu10 111.03(3) . . ? Cu4 Cu12 Cu14 89.75(2) . . ? Cu4 Cu12 Cu22 58.01(2) . . ? Cu4 Cu12 Cu15 167.77(3) . . ? Cu4 Cu12 Cu21 94.06(3) . . ? Cu10 Cu12 Cu15 57.56(2) . . ? Cu10 Cu12 Cu21 141.51(3) . . ? Cu14 Cu12 Cu10 89.11(2) . . ? Cu14 Cu12 Cu15 94.20(2) . . ? Cu14 Cu12 Cu21 61.38(2) . . ? Cu22 Cu12 Cu1 60.494(19) . . ? Cu22 Cu12 Cu10 64.07(2) . . ? Cu22 Cu12 Cu14 120.15(3) . . ? Cu22 Cu12 Cu15 110.28(3) . . ? Cu22 Cu12 Cu21 151.12(3) . . ? Cu21 Cu12 Cu15 97.99(2) . . ? S8 Cu12 Cu1 154.39(4) . . ? S8 Cu12 Cu4 136.42(4) . . ? S8 Cu12 Cu10 111.81(4) . . ? S8 Cu12 Cu14 98.51(4) . . ? S8 Cu12 Cu22 140.37(4) . . ? S8 Cu12 Cu15 54.34(3) . . ? S8 Cu12 Cu21 55.15(3) . . ? Cu1 Cu14 Cu12 59.86(2) . . ? Cu1 Cu14 Cu18 60.08(2) . . ? Cu1 Cu14 Cu13 57.201(19) . . ? Cu1 Cu14 Cu21 115.28(3) . . ? Cu1 Cu14 Cu11 112.32(3) . . ? Cu12 Cu14 Cu18 119.94(3) . . ? Cu12 Cu14 Cu13 88.48(2) . . ? Cu12 Cu14 Cu21 61.00(2) . . ? Cu12 Cu14 Cu11 97.06(2) . . ? Cu16 Cu14 Cu1 61.88(2) . . ? Cu16 Cu14 Cu12 92.68(2) . . ? Cu16 Cu14 Cu18 58.52(2) . . ? Cu16 Cu14 Cu13 107.43(2) . . ? Cu16 Cu14 Cu21 97.74(3) . . ? Cu16 Cu14 Cu11 163.62(3) . . ? Cu18 Cu14 Cu13 59.13(2) . . ? Cu18 Cu14 Cu21 155.82(3) . . ? Cu18 Cu14 Cu11 105.12(3) . . ? Cu21 Cu14 Cu13 141.36(3) . . ? Cu11 Cu14 Cu13 59.91(2) . . ? Cu11 Cu14 Cu21 98.49(3) . . ? S9 Cu14 Cu1 156.63(4) . . ? S9 Cu14 Cu12 99.61(4) . . ? S9 Cu14 Cu16 135.34(4) . . ? S9 Cu14 Cu18 138.88(4) . . ? S9 Cu14 Cu13 115.60(4) . . ? S9 Cu14 Cu21 54.25(3) . . ? S9 Cu14 Cu11 55.70(3) . . ? Cu1 Cu16 Cu4 59.079(19) . . ? Cu1 Cu16 Cu8 59.377(19) . . ? Cu8 Cu16 Cu4 60.052(19) . . ? Cu14 Cu16 Cu1 61.56(2) . . ? Cu14 Cu16 Cu4 87.47(2) . . ? Cu14 Cu16 Cu8 120.85(3) . . ? Cu14 Cu16 Cu18 63.69(2) . . ? Cu14 Cu16 Cu19 160.72(3) . . ? Cu14 Cu16 Cu5 91.42(3) . . ? Cu18 Cu16 Cu1 61.58(2) . . ? Cu18 Cu16 Cu4 120.65(3) . . ? Cu18 Cu16 Cu8 90.66(2) . . ? Cu18 Cu16 Cu19 97.18(3) . . ? Cu18 Cu16 Cu5 154.60(3) . . ? Cu19 Cu16 Cu1 112.83(3) . . ? Cu19 Cu16 Cu4 105.62(2) . . ? Cu19 Cu16 Cu8 58.14(2) . . ? Cu5 Cu16 Cu1 112.44(3) . . ? Cu5 Cu16 Cu4 59.13(2) . . ? Cu5 Cu16 Cu8 107.60(2) . . ? Cu5 Cu16 Cu19 107.38(3) . . ? S14 Cu16 Cu1 157.49(4) . . ? S14 Cu16 Cu4 101.52(3) . . ? S14 Cu16 Cu8 102.20(3) . . ? S14 Cu16 Cu14 133.82(4) . . ? S14 Cu16 Cu18 136.41(4) . . ? S14 Cu16 Cu19 58.36(3) . . ? S14 Cu16 Cu5 57.92(3) . . ? Cu1 Cu18 Cu14 59.689(19) . . ? Cu1 Cu18 Cu13 58.757(19) . . ? Cu1 Cu18 Cu17 112.20(3) . . ? Cu1 Cu18 Cu3 115.72(3) . . ? Cu14 Cu18 Cu13 64.11(2) . . ? Cu14 Cu18 Cu17 112.92(2) . . ? Cu14 Cu18 Cu3 150.76(3) . . ? Cu16 Cu18 Cu1 61.49(2) . . ? Cu16 Cu18 Cu14 57.79(2) . . ? Cu16 Cu18 Cu24 88.57(2) . . ? Cu16 Cu18 Cu13 110.94(2) . . ? Cu16 Cu18 Cu17 170.23(3) . . ? Cu16 Cu18 Cu3 93.86(2) . . ? Cu24 Cu18 Cu1 59.576(19) . . ? Cu24 Cu18 Cu14 119.00(2) . . ? Cu24 Cu18 Cu13 89.21(2) . . ? Cu24 Cu18 Cu17 94.30(2) . . ? Cu24 Cu18 Cu3 61.73(2) . . ? Cu13 Cu18 Cu17 59.85(2) . . ? Cu13 Cu18 Cu3 141.64(3) . . ? Cu17 Cu18 Cu3 95.73(2) . . ? S16 Cu18 Cu1 157.90(4) . . ? S16 Cu18 Cu14 138.86(4) . . ? S16 Cu18 Cu16 134.41(4) . . ? S16 Cu18 Cu24 101.65(4) . . ? S16 Cu18 Cu13 113.48(4) . . ? S16 Cu18 Cu17 54.04(3) . . ? S16 Cu18 Cu3 55.61(3) . . ? Cu1 Cu20 Cu6 59.605(19) . . ? Cu1 Cu20 Cu24 57.696(19) . . ? Cu1 Cu20 Cu25 112.87(3) . . ? Cu1 Cu20 Cu9 109.09(3) . . ? Cu6 Cu20 Cu24 56.987(18) . . ? Cu10 Cu20 Cu1 61.49(2) . . ? Cu10 Cu20 Cu6 93.66(2) . . ? Cu10 Cu20 Cu24 119.16(3) . . ? Cu10 Cu20 Cu25 99.11(3) . . ? Cu10 Cu20 Cu13 60.20(2) . . ? Cu10 Cu20 Cu9 150.11(3) . . ? Cu25 Cu20 Cu6 58.69(2) . . ? Cu25 Cu20 Cu24 104.85(2) . . ? Cu13 Cu20 Cu1 61.44(2) . . ? Cu13 Cu20 Cu6 120.96(3) . . ? Cu13 Cu20 Cu24 89.03(2) . . ? Cu13 Cu20 Cu25 159.14(3) . . ? Cu13 Cu20 Cu9 90.09(3) . . ? Cu9 Cu20 Cu6 105.66(2) . . ? Cu9 Cu20 Cu24 58.63(2) . . ? Cu9 Cu20 Cu25 110.36(3) . . ? S1 Cu20 Cu1 143.98(4) . . ? S1 Cu20 Cu6 90.59(3) . . ? S1 Cu20 Cu10 147.34(4) . . ? S1 Cu20 Cu24 90.05(4) . . ? S1 Cu20 Cu25 56.40(3) . . ? S1 Cu20 Cu13 140.67(4) . . ? S1 Cu20 Cu9 56.72(3) . . ? Cu1 Cu22 Cu10 56.807(18) . . ? Cu1 Cu22 Cu7 108.88(2) . . ? Cu1 Cu22 Cu23 116.22(3) . . ? Cu4 Cu22 Cu1 62.31(2) . . ? Cu4 Cu22 Cu6 92.43(2) . . ? Cu4 Cu22 Cu10 107.94(2) . . ? Cu4 Cu22 Cu12 58.66(2) . . ? Cu4 Cu22 Cu7 164.94(3) . . ? Cu4 Cu22 Cu23 95.90(2) . . ? Cu6 Cu22 Cu1 60.84(2) . . ? Cu6 Cu22 Cu10 89.23(2) . . ? Cu6 Cu22 Cu12 120.77(3) . . ? Cu6 Cu22 Cu7 93.24(3) . . ? Cu6 Cu22 Cu23 61.44(2) . . ? Cu12 Cu22 Cu1 59.95(2) . . ? Cu12 Cu22 Cu10 59.66(2) . . ? Cu12 Cu22 Cu7 106.62(2) . . ? Cu12 Cu22 Cu23 153.83(3) . . ? Cu7 Cu22 Cu10 58.231(19) . . ? Cu7 Cu22 Cu23 99.07(3) . . ? Cu23 Cu22 Cu10 143.14(3) . . ? S6 Cu22 Cu1 155.86(4) . . ? S6 Cu22 Cu4 137.37(4) . . ? S6 Cu22 Cu6 99.63(4) . . ? S6 Cu22 Cu10 112.92(4) . . ? S6 Cu22 Cu12 137.59(4) . . ? S6 Cu22 Cu7 54.97(3) . . ? S6 Cu22 Cu23 56.79(3) . . ? Cu1 Cu24 Cu6 60.603(19) . . ? Cu1 Cu24 Cu18 60.24(2) . . ? Cu1 Cu24 Cu20 57.083(19) . . ? Cu1 Cu24 Cu9 107.18(2) . . ? Cu1 Cu24 Cu3 116.14(3) . . ? Cu6 Cu24 Cu20 60.196(19) . . ? Cu6 Cu24 Cu9 107.03(3) . . ? Cu6 Cu24 Cu3 154.89(3) . . ? Cu8 Cu24 Cu1 62.80(2) . . ? Cu8 Cu24 Cu6 57.77(2) . . ? Cu8 Cu24 Cu18 93.67(3) . . ? Cu8 Cu24 Cu20 107.92(2) . . ? Cu8 Cu24 Cu9 164.17(3) . . ? Cu8 Cu24 Cu3 97.81(3) . . ? Cu18 Cu24 Cu6 120.83(3) . . ? Cu18 Cu24 Cu20 88.63(2) . . ? Cu18 Cu24 Cu9 91.07(2) . . ? Cu18 Cu24 Cu3 61.53(2) . . ? Cu9 Cu24 Cu20 57.07(2) . . ? Cu9 Cu24 Cu3 97.73(2) . . ? Cu3 Cu24 Cu20 141.87(3) . . ? S18 Cu24 Cu1 151.97(4) . . ? S18 Cu24 Cu6 141.23(4) . . ? S18 Cu24 Cu8 138.50(4) . . ? S18 Cu24 Cu18 95.64(4) . . ? S18 Cu24 Cu20 112.65(4) . . ? S18 Cu24 Cu9 55.67(3) . . ? S18 Cu24 Cu3 53.35(3) . . ? Cu6 Cu25 Cu20 62.36(2) . . ? Cu6 Cu25 Cu7 85.26(2) . . ? Cu20 Cu25 Cu7 81.91(2) . . ? S1 Cu25 Cu6 91.39(4) . . ? S1 Cu25 Cu20 53.73(3) . . ? S1 Cu25 Cu7 130.39(4) . . ? S10 Cu25 Cu6 55.15(3) . . ? S10 Cu25 Cu20 117.46(4) . . ? S10 Cu25 Cu7 94.82(4) . . ? S10 Cu25 S1 123.02(5) . . ? S3 Cu25 Cu6 134.24(4) . . ? S3 Cu25 Cu20 105.70(4) . . ? S3 Cu25 Cu7 49.00(4) . . ? S3 Cu25 S1 117.71(5) . . ? S3 Cu25 S10 118.30(5) . . ? Cu1 Cu13 Cu14 57.293(19) . . ? Cu1 Cu13 Cu18 59.229(19) . . ? Cu1 Cu13 Cu17 113.56(3) . . ? Cu1 Cu13 Cu11 109.34(3) . . ? Cu10 Cu13 Cu1 60.83(2) . . ? Cu10 Cu13 Cu14 88.65(2) . . ? Cu10 Cu13 Cu18 119.99(3) . . ? Cu10 Cu13 Cu20 59.12(2) . . ? Cu10 Cu13 Cu17 156.33(3) . . ? Cu10 Cu13 Cu11 95.87(3) . . ? Cu18 Cu13 Cu14 56.766(19) . . ? Cu18 Cu13 Cu17 60.91(2) . . ? Cu18 Cu13 Cu11 100.67(3) . . ? Cu20 Cu13 Cu1 60.55(2) . . ? Cu20 Cu13 Cu14 117.81(2) . . ? Cu20 Cu13 Cu18 93.10(2) . . ? Cu20 Cu13 Cu17 97.59(3) . . ? Cu20 Cu13 Cu11 154.99(3) . . ? Cu17 Cu13 Cu14 107.79(2) . . ? Cu17 Cu13 Cu11 107.34(3) . . ? Cu11 Cu13 Cu14 56.57(2) . . ? S5 Cu13 Cu1 144.49(4) . . ? S5 Cu13 Cu10 142.62(4) . . ? S5 Cu13 Cu14 91.61(4) . . ? S5 Cu13 Cu18 90.53(4) . . ? S5 Cu13 Cu20 146.69(4) . . ? S5 Cu13 Cu17 56.07(3) . . ? S5 Cu13 Cu11 54.70(3) . . ? Cu10 Cu7 Cu25 87.14(2) . . ? Cu22 Cu7 Cu10 63.99(2) . . ? Cu22 Cu7 Cu25 86.33(2) . . ? S4 Cu7 Cu10 53.14(3) . . ? S4 Cu7 Cu22 95.71(4) . . ? S4 Cu7 Cu25 132.72(4) . . ? S6 Cu7 Cu10 118.46(4) . . ? S6 Cu7 Cu22 54.78(3) . . ? S6 Cu7 Cu25 94.36(4) . . ? S6 Cu7 S4 125.01(5) . . ? S3 Cu7 Cu10 109.36(4) . . ? S3 Cu7 Cu22 134.72(4) . . ? S3 Cu7 Cu25 48.48(3) . . ? S3 Cu7 S4 116.04(5) . . ? S3 Cu7 S6 116.84(5) . . ? Cu10 Cu15 Cu12 60.35(2) . . ? S4 Cu15 Cu10 54.06(3) . . ? S4 Cu15 Cu12 91.46(3) . . ? S4 Cu15 S8 121.61(4) . . ? S8 Cu15 Cu10 112.76(4) . . ? S8 Cu15 Cu12 52.50(3) . . ? S17 Cu15 Cu10 108.92(4) . . ? S17 Cu15 Cu12 129.67(4) . . ? S17 Cu15 S4 123.20(5) . . ? S17 Cu15 S8 114.87(5) . . ? Cu4 Cu2 Cu23 88.05(2) . . ? Cu8 Cu2 Cu4 63.09(2) . . ? Cu8 Cu2 Cu23 86.86(2) . . ? S12 Cu2 Cu4 54.77(3) . . ? S12 Cu2 Cu8 101.10(3) . . ? S12 Cu2 Cu23 129.86(4) . . ? S11 Cu2 Cu4 103.71(3) . . ? S11 Cu2 Cu8 55.67(3) . . ? S11 Cu2 Cu23 126.02(4) . . ? S11 Cu2 S12 97.30(5) . . ? S7 Cu2 Cu4 121.13(4) . . ? S7 Cu2 Cu8 132.26(4) . . ? S7 Cu2 Cu23 48.68(3) . . ? S7 Cu2 S12 119.73(5) . . ? S7 Cu2 S11 132.69(5) . . ? Cu18 Cu17 Cu9 83.93(2) . . ? Cu13 Cu17 Cu18 59.24(2) . . ? Cu13 Cu17 Cu9 80.77(2) . . ? S16 Cu17 Cu18 52.92(3) . . ? S16 Cu17 Cu13 111.76(4) . . ? S16 Cu17 Cu9 98.14(4) . . ? S16 Cu17 S5 115.43(5) . . ? S5 Cu17 Cu18 87.20(3) . . ? S5 Cu17 Cu13 52.37(3) . . ? S5 Cu17 Cu9 129.13(4) . . ? S13 Cu17 Cu18 134.97(4) . . ? S13 Cu17 Cu13 107.38(4) . . ? S13 Cu17 Cu9 51.05(3) . . ? S13 Cu17 S16 124.09(5) . . ? S13 Cu17 S5 119.91(5) . . ? Cu20 Cu9 Cu24 64.31(2) . . ? Cu20 Cu9 Cu17 91.53(3) . . ? Cu24 Cu9 Cu17 90.44(3) . . ? S1 Cu9 Cu20 54.28(3) . . ? S1 Cu9 Cu24 92.32(3) . . ? S1 Cu9 Cu17 139.50(4) . . ? S18 Cu9 Cu20 118.39(4) . . ? S18 Cu9 Cu24 54.18(3) . . ? S18 Cu9 Cu17 92.11(4) . . ? S18 Cu9 S1 121.60(5) . . ? S13 Cu9 Cu20 113.99(4) . . ? S13 Cu9 Cu24 140.42(4) . . ? S13 Cu9 Cu17 50.22(4) . . ? S13 Cu9 S1 119.51(5) . . ? S13 Cu9 S18 114.81(5) . . ? Cu8 Cu19 Cu16 62.83(2) . . ? Cu8 Cu19 Cu3 88.83(2) . . ? Cu16 Cu19 Cu3 85.48(2) . . ? S14 Cu19 Cu8 102.83(4) . . ? S14 Cu19 Cu16 54.36(3) . . ? S14 Cu19 Cu3 122.84(4) . . ? S11 Cu19 Cu8 55.57(3) . . ? S11 Cu19 Cu16 103.36(4) . . ? S11 Cu19 Cu3 130.09(4) . . ? S11 Cu19 S14 100.36(4) . . ? S2 Cu19 Cu8 132.01(4) . . ? S2 Cu19 Cu16 119.71(4) . . ? S2 Cu19 Cu3 47.23(4) . . ? S2 Cu19 S14 116.26(5) . . ? S2 Cu19 S11 134.30(5) . . ? Cu4 Cu5 Cu21 86.51(2) . . ? Cu16 Cu5 Cu4 62.61(2) . . ? Cu16 Cu5 Cu21 90.29(2) . . ? S12 Cu5 Cu4 54.36(3) . . ? S12 Cu5 Cu16 99.41(4) . . ? S12 Cu5 Cu21 126.60(4) . . ? S12 Cu5 S14 94.75(4) . . ? S14 Cu5 Cu4 101.77(4) . . ? S14 Cu5 Cu16 54.64(3) . . ? S14 Cu5 Cu21 131.24(4) . . ? S15 Cu5 Cu4 118.34(4) . . ? S15 Cu5 Cu16 137.30(4) . . ? S15 Cu5 Cu21 49.34(4) . . ? S15 Cu5 S12 115.10(5) . . ? S15 Cu5 S14 138.88(5) . . ? Cu12 Cu21 Cu14 57.62(2) . . ? Cu12 Cu21 Cu5 84.16(2) . . ? Cu14 Cu21 Cu5 80.55(2) . . ? S8 Cu21 Cu12 52.84(3) . . ? S8 Cu21 Cu14 94.04(4) . . ? S8 Cu21 Cu5 129.52(4) . . ? S9 Cu21 Cu12 96.56(4) . . ? S9 Cu21 Cu14 53.68(3) . . ? S9 Cu21 Cu5 121.71(4) . . ? S9 Cu21 S8 91.57(4) . . ? S15 Cu21 Cu12 119.74(4) . . ? S15 Cu21 Cu14 128.44(4) . . ? S15 Cu21 Cu5 49.96(4) . . ? S15 Cu21 S8 126.40(5) . . ? S15 Cu21 S9 137.94(5) . . ? Cu14 Cu11 Cu13 63.52(2) . . ? S9 Cu11 Cu14 55.01(3) . . ? S9 Cu11 Cu13 118.53(4) . . ? S9 Cu11 S5 129.51(5) . . ? S5 Cu11 Cu14 95.09(4) . . ? S5 Cu11 Cu13 52.41(3) . . ? S17 Cu11 Cu14 131.33(4) . . ? S17 Cu11 Cu13 104.44(4) . . ? S17 Cu11 S9 115.47(5) . . ? S17 Cu11 S5 114.58(5) . . ? Cu6 Cu23 Cu22 56.510(19) . . ? Cu6 Cu23 Cu2 82.65(2) . . ? Cu22 Cu23 Cu2 81.60(2) . . ? S6 Cu23 Cu6 92.63(3) . . ? S6 Cu23 Cu22 52.15(3) . . ? S6 Cu23 Cu2 124.73(4) . . ? S10 Cu23 Cu6 53.54(3) . . ? S10 Cu23 Cu22 94.52(3) . . ? S10 Cu23 Cu2 126.86(4) . . ? S10 Cu23 S6 89.47(4) . . ? S7 Cu23 Cu6 129.50(4) . . ? S7 Cu23 Cu22 117.64(4) . . ? S7 Cu23 Cu2 48.96(3) . . ? S7 Cu23 S6 124.16(5) . . ? S7 Cu23 S10 142.93(5) . . ? Cu18 Cu3 Cu24 56.74(2) . . ? Cu18 Cu3 Cu19 83.11(2) . . ? Cu24 Cu3 Cu19 79.41(2) . . ? S16 Cu3 Cu18 52.19(3) . . ? S16 Cu3 Cu24 95.18(3) . . ? S16 Cu3 Cu19 126.24(4) . . ? S18 Cu3 Cu18 91.66(4) . . ? S18 Cu3 Cu24 52.72(3) . . ? S18 Cu3 Cu19 123.73(4) . . ? S18 Cu3 S16 89.65(4) . . ? S2 Cu3 Cu18 120.61(4) . . ? S2 Cu3 Cu24 124.33(4) . . ? S2 Cu3 Cu19 48.11(4) . . ? S2 Cu3 S16 127.98(5) . . ? S2 Cu3 S18 140.05(5) . . ? Cu20 S1 Cu25 69.87(4) . . ? Cu20 S1 Cu9 69.00(4) . . ? Cu9 S1 Cu25 134.17(6) . . ? C12 S1 Cu20 107.33(16) . . ? C12 S1 Cu25 107.26(15) . . ? C12 S1 Cu9 103.49(14) . . ? Cu10 S4 Cu7 70.08(4) . . ? Cu10 S4 Cu15 69.59(4) . . ? Cu15 S4 Cu7 133.25(5) . . ? C32 S4 Cu10 106.12(15) . . ? C32 S4 Cu7 102.78(15) . . ? C32 S4 Cu15 110.29(15) . . ? Cu22 S6 Cu7 70.25(4) . . ? Cu22 S6 Cu23 71.05(4) . . ? Cu7 S6 Cu23 120.23(5) . . ? C8 S6 Cu22 105.31(15) . . ? C8 S6 Cu7 111.26(15) . . ? C8 S6 Cu23 121.81(15) . . ? Cu12 S8 Cu15 73.17(4) . . ? Cu12 S8 Cu21 72.01(4) . . ? Cu15 S8 Cu21 123.73(5) . . ? C28 S8 Cu12 107.44(15) . . ? C28 S8 Cu15 116.63(16) . . ? C28 S8 Cu21 115.24(15) . . ? Cu6 S10 Cu25 69.18(3) . . ? Cu6 S10 Cu23 72.23(4) . . ? Cu25 S10 Cu23 121.60(5) . . ? C4 S10 Cu6 107.69(15) . . ? C4 S10 Cu25 111.42(15) . . ? C4 S10 Cu23 121.18(15) . . ? Cu4 S12 Cu2 67.96(4) . . ? Cu4 S12 Cu5 68.23(4) . . ? Cu2 S12 Cu5 125.21(5) . . ? C44 S12 Cu4 110.18(16) . . ? C44 S12 Cu2 110.66(16) . . ? C44 S12 Cu5 114.19(15) . . ? Cu16 S14 Cu19 67.27(4) . . ? Cu16 S14 Cu5 67.44(4) . . ? Cu5 S14 Cu19 122.23(5) . . ? C1 S14 Cu16 108.27(16) . . ? C1 S14 Cu19 105.19(16) . . ? C1 S14 Cu5 121.77(15) . . ? Cu18 S16 Cu17 73.03(4) . . ? Cu18 S16 Cu3 72.20(4) . . ? Cu17 S16 Cu3 119.92(5) . . ? C22 S16 Cu18 108.32(16) . . ? C22 S16 Cu17 113.50(15) . . ? C22 S16 Cu3 123.25(15) . . ? Cu24 S18 Cu9 70.14(4) . . ? Cu24 S18 Cu3 73.93(4) . . ? Cu3 S18 Cu9 123.28(5) . . ? C50 S18 Cu24 107.96(15) . . ? C50 S18 Cu9 116.42(17) . . ? C50 S18 Cu3 115.63(17) . . ? Cu14 S9 Cu21 72.07(4) . . ? Cu14 S9 Cu11 69.29(4) . . ? Cu21 S9 Cu11 121.61(5) . . ? C10 S9 Cu14 107.51(15) . . ? C10 S9 Cu21 110.73(16) . . ? C10 S9 Cu11 121.61(16) . . ? Cu13 S5 Cu17 71.56(4) . . ? Cu13 S5 Cu11 72.89(4) . . ? Cu11 S5 Cu17 137.55(5) . . ? C14 S5 Cu13 107.49(16) . . ? C14 S5 Cu17 109.36(16) . . ? C14 S5 Cu11 102.84(15) . . ? Cu8 S11 Cu2 67.38(3) . . ? Cu8 S11 Cu19 67.48(3) . . ? Cu2 S11 Cu19 122.13(5) . . ? C20 S11 Cu8 108.64(16) . . ? C20 S11 Cu2 108.06(15) . . ? C20 S11 Cu19 119.36(15) . . ? Cu25 S3 Cu7 82.51(4) . . ? C62 S3 Cu25 109.58(17) . . ? C62 S3 Cu7 108.37(17) . . ? Cu17 S13 Cu9 78.74(4) . . ? C64 S13 Cu17 113.21(18) . . ? C64 S13 Cu9 94.60(15) . . ? Cu23 S7 Cu2 82.36(4) . . ? C102 S7 Cu2 110.14(17) . . ? C102 S7 Cu23 111.55(17) . . ? Cu21 S15 Cu5 80.70(5) . . ? C60 S15 Cu5 107.76(18) . . ? C60 S15 Cu21 108.69(19) . . ? Cu3 S2 Cu19 84.65(5) . . ? C66 S2 Cu19 107.79(16) . . ? C66 S2 Cu3 108.85(18) . . ? Cu11 S17 Cu15 87.53(4) . . ? C118 S17 Cu15 106.23(17) . . ? C118 S17 Cu11 109.64(17) . . ? C86 P1 C110 111.6(2) . . ? C86 P1 C136 107.1(2) . . ? C86 P1 C180 109.5(2) . . ? C110 P1 C136 108.2(2) . . ? C110 P1 C180 107.8(2) . . ? C136 P1 C180 112.7(2) . . ? C76 P3 C92 108.2(2) . . ? C76 P3 C94 110.4(2) . . ? C76 P3 C160 110.3(2) . . ? C92 P3 C94 109.4(2) . . ? C160 P3 C92 109.9(2) . . ? C160 P3 C94 108.5(2) . . ? C142 P2 C158 109.0(3) . . ? C71 P2 C142 111.3(3) . . ? C71 P2 C158 109.1(3) . . ? C71 P2 C147 110.4(4) . . ? C147 P2 C142 107.5(3) . . ? C147 P2 C158 109.5(3) . . ? C40 C1 S14 120.6(4) . . ? C56 C1 S14 122.7(4) . . ? C56 C1 C40 116.5(4) . . ? C24 C4 S10 123.8(4) . . ? C24 C4 C36 116.4(4) . . ? C36 C4 S10 119.7(4) . . ? C32 C6 H6 119.1 . . ? C32 C6 C48 121.8(4) . . ? C48 C6 H6 119.1 . . ? C16 C8 S6 121.1(4) . . ? C30 C8 S6 122.6(3) . . ? C30 C8 C16 116.0(4) . . ? C38 C10 S9 123.8(4) . . ? C38 C10 C106 116.2(4) . . ? C106 C10 S9 119.6(4) . . ? C18 C12 S1 118.9(4) . . ? C18 C12 C34 116.8(4) . . ? C34 C12 S1 124.3(4) . . ? C46 C14 S5 123.9(4) . . ? C168 C14 S5 119.1(4) . . ? C168 C14 C46 117.0(5) . . ? F8 C16 C8 118.6(4) . . ? F8 C16 C68 117.5(4) . . ? C68 C16 C8 123.8(5) . . ? F6 C18 C12 118.3(4) . . ? F6 C18 C84 117.9(5) . . ? C84 C18 C12 123.7(5) . . ? C58 C20 S11 119.6(4) . . ? C124 C20 S11 123.8(4) . . ? C124 C20 C58 116.2(4) . . ? C52 C22 S16 123.7(4) . . ? C96 C22 S16 118.8(4) . . ? C96 C22 C52 117.4(5) . . ? C4 C24 H24 119.2 . . ? C4 C24 C72 121.7(5) . . ? C72 C24 H24 119.2 . . ? C28 C26 H26 119.1 . . ? C134 C26 H26 119.1 . . ? C134 C26 C28 121.8(5) . . ? C26 C28 S8 125.4(4) . . ? C114 C28 S8 118.7(4) . . ? C114 C28 C26 115.6(4) . . ? C8 C30 H30 118.6 . . ? C8 C30 C54 122.7(4) . . ? C54 C30 H30 118.6 . . ? C6 C32 S4 123.7(3) . . ? C42 C32 S4 119.1(3) . . ? C42 C32 C6 117.2(4) . . ? C12 C34 H34 119.3 . . ? C80 C34 C12 121.4(5) . . ? C80 C34 H34 119.3 . . ? F12 C36 C4 118.4(4) . . ? F12 C36 C176 117.8(4) . . ? C176 C36 C4 123.8(5) . . ? C10 C38 H38 118.8 . . ? C10 C38 C130 122.3(5) . . ? C130 C38 H38 118.8 . . ? F4 C40 C1 119.1(4) . . ? F4 C40 C182 117.3(4) . . ? C182 C40 C1 123.7(5) . . ? F1 C42 C32 118.7(4) . . ? F1 C42 C74 117.7(4) . . ? C74 C42 C32 123.6(4) . . ? C70 C44 S12 123.8(4) . . ? C120 C44 S12 119.8(4) . . ? C120 C44 C70 116.3(5) . . ? C14 C46 H46 119.4 . . ? C14 C46 C152 121.2(6) . . ? C152 C46 H46 119.4 . . ? C6 C48 H48 121.3 . . ? C90 C48 C6 117.3(5) . . ? C90 C48 H48 121.3 . . ? C78 C50 S18 123.1(4) . . ? C178 C50 S18 119.3(4) . . ? C178 C50 C78 117.5(5) . . ? C22 C52 H52 119.3 . . ? C22 C52 C190 121.3(5) . . ? C190 C52 H52 119.3 . . ? C30 C54 H54 121.2 . . ? C128 C54 C30 117.6(5) . . ? C128 C54 H54 121.2 . . ? C1 C56 H56 119.3 . . ? C1 C56 C144 121.4(5) . . ? C144 C56 H56 119.3 . . ? F14 C58 C20 119.2(5) . . ? F14 C58 C82 118.0(5) . . ? C20 C58 C82 122.8(5) . . ? C192 C60 S15 122.4(5) . . ? C81 C60 S15 122.4(5) . . ? C81 C60 C192 115.1(6) . . ? C194 C62 S3 123.8(4) . . ? C194 C62 C63 115.0(5) . . ? C63 C62 S3 121.0(4) . . ? C112 C64 S13 124.1(4) . . ? C170 C64 S13 119.6(4) . . ? C170 C64 C112 116.3(5) . . ? C98 C66 S2 122.7(4) . . ? C98 C66 C200 116.1(5) . . ? C200 C66 S2 121.2(4) . . ? C16 C68 H68 121.5 . . ? C16 C68 C128 116.9(5) . . ? C128 C68 H68 121.5 . . ? C44 C70 H70 119.2 . . ? C198 C70 C44 121.6(5) . . ? C198 C70 H70 119.2 . . ? C24 C72 H72 121.1 . . ? C116 C72 C24 117.8(5) . . ? C116 C72 H72 121.1 . . ? C42 C74 H74 121.7 . . ? C42 C74 C90 116.5(4) . . ? C90 C74 H74 121.7 . . ? C126 C76 P3 122.0(4) . . ? C51 C76 P3 119.2(4) . . ? C51 C76 C126 118.8(5) . . ? C50 C78 H78 119.9 . . ? C108 C78 C50 120.1(6) . . ? C108 C78 H78 119.9 . . ? C34 C80 H80 121.1 . . ? C34 C80 C88 117.8(5) . . ? C88 C80 H80 121.1 . . ? C58 C82 H82 121.6 . . ? C27 C82 C58 116.8(5) . . ? C27 C82 H82 121.6 . . ? C18 C84 H84 121.5 . . ? C88 C84 C18 116.9(5) . . ? C88 C84 H84 121.5 . . ? C100 C86 P1 119.3(4) . . ? C172 C86 P1 120.5(4) . . ? C172 C86 C100 120.2(5) . . ? F24 C88 C80 118.4(5) . . ? C84 C88 F24 118.3(5) . . ? C84 C88 C80 123.3(5) . . ? F18 C90 C48 118.8(5) . . ? F18 C90 C74 117.6(5) . . ? C74 C90 C48 123.6(5) . . ? C196 C92 P3 121.7(4) . . ? C196 C92 C55 118.9(5) . . ? C55 C92 P3 119.4(4) . . ? C132 C94 P3 119.3(4) . . ? C156 C94 P3 121.2(4) . . ? C156 C94 C132 119.4(5) . . ? F10 C96 C22 119.4(5) . . ? F10 C96 C119 117.2(5) . . ? C22 C96 C119 123.4(5) . . ? F30 C98 C66 119.2(4) . . ? F30 C98 C73 117.5(5) . . ? C73 C98 C66 123.2(5) . . ? C86 C100 H100 120.0 . . ? C86 C100 C174 120.0(5) . . ? C174 C100 H100 120.0 . . ? C148 C102 S7 122.4(4) . . ? C61 C102 S7 122.1(4) . . ? C61 C102 C148 115.3(5) . . ? C160 C104 H104 120.1 . . ? C160 C104 C166 119.9(5) . . ? C166 C104 H104 120.1 . . ? F28 C106 C10 119.6(4) . . ? F28 C106 C186 116.0(5) . . ? C10 C106 C186 124.4(5) . . ? C78 C108 H108 120.5 . . ? C107 C108 C78 119.0(6) . . ? C107 C108 H108 120.5 . . ? C122 C110 P1 122.0(4) . . ? C122 C110 C149 120.2(5) . . ? C149 C110 P1 117.7(4) . . ? C64 C112 H112 119.3 . . ? C184 C112 C64 121.4(6) . . ? C184 C112 H112 119.3 . . ? F37 C114 C28 117.7(4) . . ? F37 C114 C101 118.3(5) . . ? C101 C114 C28 124.0(5) . . ? C72 C116 F19 118.6(5) . . ? C72 C116 C176 123.5(5) . . ? C176 C116 F19 118.0(5) . . ? C150 C118 S17 122.9(4) . . ? C150 C118 C154 117.0(5) . . ? C154 C118 S17 120.0(4) . . ? F20 C120 C44 119.0(4) . . ? F20 C120 C35 117.4(5) . . ? C44 C120 C35 123.6(5) . . ? C110 C122 H122 120.3 . . ? C110 C122 C188 119.4(5) . . ? C188 C122 H122 120.3 . . ? C20 C124 H124 118.8 . . ? C117 C124 C20 122.4(5) . . ? C117 C124 H124 118.8 . . ? C76 C126 H126 119.9 . . ? C164 C126 C76 120.1(5) . . ? C164 C126 H126 119.9 . . ? F22 C128 C54 118.9(5) . . ? F22 C128 C68 118.2(5) . . ? C54 C128 C68 122.9(5) . . ? C38 C130 H130 121.0 . . ? C138 C130 C38 118.1(5) . . ? C138 C130 H130 121.0 . . ? C94 C132 H132 120.5 . . ? C201 C132 C94 118.9(6) . . ? C201 C132 H132 120.5 . . ? C26 C134 H134 120.6 . . ? C162 C134 C26 118.9(5) . . ? C162 C134 H134 120.6 . . ? C113 C136 P1 120.7(4) . . ? C127 C136 P1 120.9(4) . . ? C127 C136 C113 118.4(5) . . ? F32 C138 C130 118.7(5) . . ? F32 C138 C186 117.7(5) . . ? C186 C138 C130 123.6(5) . . ? C166 C140 H140 119.8 . . ? C166 C140 C53 120.3(5) . . ? C53 C140 H140 119.8 . . ? C75 C142 P2 124.2(5) . . ? C75 C142 C79 115.1(6) . . ? C79 C142 P2 120.2(5) . . ? C56 C144 H144 120.8 . . ? C105 C144 C56 118.5(5) . . ? C105 C144 H144 120.8 . . ? C103 C146 H146 120.1 . . ? C29 C146 H146 120.1 . . ? C29 C146 C103 119.8(5) . . ? C102 C148 H148 119.1 . . ? C115 C148 C102 121.8(5) . . ? C115 C148 H148 119.1 . . ? C118 C150 H150 119.7 . . ? C118 C150 C65 120.6(6) . . ? C65 C150 H150 119.7 . . ? C46 C152 H152 120.4 . . ? C133 C152 C46 119.2(7) . . ? C133 C152 H152 120.4 . . ? F36 C154 C118 119.7(5) . . ? F36 C154 C155 117.2(5) . . ? C118 C154 C155 123.1(6) . . ? C94 C156 H156 119.7 . . ? C111 C156 C94 120.6(6) . . ? C111 C156 H156 119.7 . . ? C151 C158 P2 120.4(5) . . ? C161 C158 P2 119.5(5) . . ? C161 C158 C151 120.1(6) . . ? C104 C160 P3 119.6(4) . . ? C104 C160 C57 119.6(4) . . ? C57 C160 P3 120.8(4) . . ? C134 C162 F34 119.3(5) . . ? C101 C162 F34 118.3(5) . . ? C101 C162 C134 122.3(5) . . ? C126 C164 H164 119.7 . . ? C126 C164 C7 120.6(5) . . ? C7 C164 H164 119.7 . . ? C104 C166 H166 119.8 . . ? C140 C166 C104 120.5(5) . . ? C140 C166 H166 119.8 . . ? F16 C168 C14 119.8(5) . . ? F16 C168 C163 117.0(5) . . ? C14 C168 C163 123.2(6) . . ? F26 C170 C141 117.4(6) . . ? C64 C170 F26 119.2(5) . . ? C64 C170 C141 123.4(6) . . ? C86 C172 H172 120.7 . . ? C15 C172 C86 118.5(5) . . ? C15 C172 H172 120.7 . . ? C100 C174 H174 120.2 . . ? C109 C174 C100 119.6(5) . . ? C109 C174 H174 120.2 . . ? C36 C176 H176 121.6 . . ? C116 C176 C36 116.8(5) . . ? C116 C176 H176 121.6 . . ? F25 C178 C50 119.2(5) . . ? F25 C178 C33 118.3(5) . . ? C33 C178 C50 122.5(5) . . ? C31 C180 P1 118.9(4) . . ? C145 C180 P1 120.2(4) . . ? C145 C180 C31 120.8(5) . . ? C40 C182 H182 121.6 . . ? C105 C182 C40 116.9(5) . . ? C105 C182 H182 121.6 . . ? C112 C184 H184 120.4 . . ? C123 C184 C112 119.1(7) . . ? C123 C184 H184 120.4 . . ? C106 C186 H186 122.3 . . ? C138 C186 C106 115.4(5) . . ? C138 C186 H186 122.3 . . ? C122 C188 H188 119.4 . . ? C131 C188 C122 121.3(5) . . ? C131 C188 H188 119.4 . . ? C52 C190 H190 120.9 . . ? C125 C190 C52 118.2(5) . . ? C125 C190 H190 120.9 . . ? C60 C192 H192 118.9 . . ? C60 C192 C171 122.2(7) . . ? C171 C192 H192 118.9 . . ? C62 C194 H194 118.3 . . ? F17 C194 C62 116.8(6) . . ? F17 C194 C85 119.3(7) . . ? C85 C194 C62 123.3(6) . . ? C85 C194 H194 118.3 . . ? C92 C196 H196 120.1 . . ? C41 C196 C92 119.7(6) . . ? C41 C196 H196 120.1 . . ? C70 C198 H198 120.7 . . ? C157 C198 C70 118.6(6) . . ? C157 C198 H198 120.7 . . ? C66 C200 H200 119.5 . . ? C153 C200 C66 120.9(6) . . ? C153 C200 H200 119.5 . . ? C132 C201 H201 119.9 . . ? C13 C201 C132 120.1(6) . . ? C13 C201 H201 119.9 . . ? C114 C101 H101 121.3 . . ? C162 C101 C114 117.5(5) . . ? C162 C101 H101 121.3 . . ? C76 C51 H51 119.5 . . ? C2 C51 C76 121.1(5) . . ? C2 C51 H51 119.5 . . ? C146 C103 H103 119.9 . . ? C146 C103 C127 120.1(5) . . ? C127 C103 H103 119.9 . . ? C201 C13 H13 119.5 . . ? C111 C13 C201 121.0(6) . . ? C111 C13 H13 119.5 . . ? C144 C105 F11 118.0(5) . . ? C144 C105 C182 123.0(5) . . ? C182 C105 F11 119.0(5) . . ? C140 C53 H53 119.9 . . ? C140 C53 C57 120.3(5) . . ? C57 C53 H53 119.9 . . ? C108 C107 F7 119.9(6) . . ? C108 C107 C33 123.2(5) . . ? C33 C107 F7 116.8(6) . . ? C82 C27 F3 118.7(5) . . ? C82 C27 C117 124.1(5) . . ? C117 C27 F3 117.1(6) . . ? C174 C109 H109 120.1 . . ? C15 C109 C174 119.8(5) . . ? C15 C109 H109 120.1 . . ? C92 C55 H55 119.7 . . ? C129 C55 C92 120.5(5) . . ? C129 C55 H55 119.7 . . ? C156 C111 C13 119.9(6) . . ? C156 C111 H111 120.0 . . ? C13 C111 H111 120.0 . . ? C164 C7 H7 120.3 . . ? C2 C7 C164 119.4(5) . . ? C2 C7 H7 120.3 . . ? C136 C113 H113 119.7 . . ? C29 C113 C136 120.7(5) . . ? C29 C113 H113 119.7 . . ? C160 C57 H57 120.3 . . ? C53 C57 C160 119.5(5) . . ? C53 C57 H57 120.3 . . ? C148 C115 H115 120.8 . . ? C143 C115 C148 118.4(6) . . ? C143 C115 H115 120.8 . . ? C146 C29 C113 120.6(6) . . ? C146 C29 H29 119.7 . . ? C113 C29 H29 119.7 . . ? C124 C117 C27 117.6(6) . . ? C124 C117 H117 121.2 . . ? C27 C117 H117 121.2 . . ? C73 C59 F21 117.7(6) . . ? C153 C59 F21 120.2(6) . . ? C153 C59 C73 122.1(6) . . ? C96 C119 H119 121.7 . . ? C125 C119 C96 116.6(5) . . ? C125 C119 H119 121.7 . . ? C172 C15 H15 119.1 . . ? C109 C15 C172 121.9(5) . . ? C109 C15 H15 119.1 . . ? C167 C121 H121 119.3 . . ? C87 C121 H121 119.3 . . ? C87 C121 C167 121.3(8) . . ? F23 C61 C9 116.8(6) . . ? C102 C61 F23 118.1(5) . . ? C102 C61 C9 124.8(6) . . ? C184 C123 F29 120.0(7) . . ? C184 C123 C141 122.8(6) . . ? C141 C123 F29 117.1(7) . . ? C180 C31 H31 120.6 . . ? C180 C31 C21 118.8(6) . . ? C21 C31 H31 120.6 . . ? F5 C125 C190 118.9(6) . . ? F5 C125 C119 118.0(5) . . ? C190 C125 C119 123.1(5) . . ? C62 C63 H63 118.1 . . ? C169 C63 C62 123.9(7) . . ? C169 C63 H63 118.1 . . ? F9 C63 C62 117.4(6) . . ? F9 C63 C169 117.6(7) . . ? C136 C127 C103 120.4(5) . . ? C136 C127 H127 119.8 . . ? C103 C127 H127 119.8 . . ? C51 C2 C7 120.0(5) . . ? C51 C2 H2 120.0 . . ? C7 C2 H2 120.0 . . ? C55 C129 H129 120.6 . . ? C55 C129 C83 118.8(6) . . ? C83 C129 H129 120.6 . . ? C150 C65 H65 120.5 . . ? C159 C65 C150 119.0(6) . . ? C159 C65 H65 120.5 . . ? C188 C131 H131 120.3 . . ? C188 C131 C77 119.4(5) . . ? C77 C131 H131 120.3 . . ? C178 C33 H33 121.2 . . ? C107 C33 C178 117.5(6) . . ? C107 C33 H33 121.2 . . ? C152 C133 F31 119.6(8) . . ? C152 C133 C163 123.2(6) . . ? C163 C133 F31 117.2(7) . . ? C135 C67 H67 120.0 . . ? C135 C67 C139 120.0 . . ? C139 C67 H67 120.0 . . ? C67 C135 C43 123.6(7) . . ? C17 C135 C67 120.0 . . ? C17 C135 C43 115.6(7) . . ? C135 C17 H17 120.0 . . ? C135 C17 C137 120.0 . . ? C137 C17 H17 120.0 . . ? C17 C137 H137 120.0 . . ? C69 C137 C17 120.0 . . ? C69 C137 H137 120.0 . . ? C137 C69 H69 120.0 . . ? C137 C69 C139 120.0 . . ? C139 C69 H69 120.0 . . ? C67 C139 H139 120.0 . . ? C69 C139 C67 120.0 . . ? C69 C139 H139 120.0 . . ? C120 C35 H35 121.5 . . ? C157 C35 C120 117.0(6) . . ? C157 C35 H35 121.5 . . ? C170 C141 H141 121.5 . . ? C123 C141 C170 116.9(7) . . ? C123 C141 H141 121.6 . . ? C11 C71 P2 120.3(5) . . ? C195 C71 P2 121.2(6) . . ? C195 C71 C11 118.5(7) . . ? C115 C143 F27 119.3(7) . . ? C9 C143 F27 117.0(7) . . ? C9 C143 C115 123.7(6) . . ? C61 C9 H9 122.0 . . ? C143 C9 C61 115.9(6) . . ? C143 C9 H9 122.0 . . ? C180 C145 H145 120.8 . . ? C19 C145 C180 118.4(6) . . ? C19 C145 H145 120.8 . . ? C98 C73 H73 121.2 . . ? C59 C73 C98 117.7(6) . . ? C59 C73 H73 121.2 . . ? C37 C147 P2 119.6(6) . . ? C93 C147 P2 121.8(6) . . ? C93 C147 C37 118.6(7) . . ? C147 C37 H37 119.2 . . ? C175 C37 C147 121.7(7) . . ? C175 C37 H37 119.2 . . ? C110 C149 H149 120.4 . . ? C77 C149 C110 119.2(5) . . ? C77 C149 H149 120.4 . . ? C142 C75 H75 119.7 . . ? C142 C75 C167 120.7(8) . . ? C167 C75 H75 119.7 . . ? C158 C151 H151 120.6 . . ? C158 C151 C39 118.8(7) . . ? C39 C151 H151 120.6 . . ? C145 C19 H19 119.0 . . ? C145 C19 C5 121.9(7) . . ? C5 C19 H19 119.0 . . ? C200 C153 H153 120.0 . . ? C59 C153 C200 120.0(6) . . ? C59 C153 H153 120.0 . . ? C131 C77 H77 119.7 . . ? C149 C77 C131 120.5(5) . . ? C149 C77 H77 119.7 . . ? C154 C155 H155 121.2 . . ? C159 C155 C154 117.6(6) . . ? C159 C155 H155 121.2 . . ? C151 C39 H39 119.7 . . ? C173 C39 C151 120.5(7) . . ? C173 C39 H39 119.7 . . ? C198 C157 F13 119.2(6) . . ? C35 C157 F13 117.9(6) . . ? C35 C157 C198 123.0(6) . . ? C142 C79 H79 118.3 . . ? C142 C79 C87 123.4(8) . . ? C87 C79 H79 118.3 . . ? F2 C159 C155 118.1(7) . . ? C65 C159 F2 119.3(8) . . ? C65 C159 C155 122.6(6) . . ? C19 C5 H5 120.1 . . ? C21 C5 C19 119.8(6) . . ? C21 C5 H5 120.1 . . ? C158 C161 H161 120.4 . . ? C158 C161 C177 119.1(7) . . ? C177 C161 H161 120.4 . . ? C60 C81 F33 118.2(6) . . ? C60 C81 C49 123.6(7) . . ? F33 C81 C49 118.2(7) . . ? C168 C163 H163 121.9 . . ? C133 C163 C168 116.3(6) . . ? C133 C163 H163 121.9 . . ? C196 C41 H41 119.8 . . ? C83 C41 C196 120.4(6) . . ? C83 C41 H41 119.8 . . ? F15 C165 C169 116.6(7) . . ? C85 C165 F15 121.0(8) . . ? C85 C165 C169 122.3(6) . . ? C129 C83 H83 119.3 . . ? C41 C83 C129 121.5(6) . . ? C41 C83 H83 119.3 . . ? C121 C167 C75 119.3(8) . . ? C121 C167 H167 120.3 . . ? C75 C167 H167 120.3 . . ? C31 C21 H21 119.9 . . ? C5 C21 C31 120.2(7) . . ? C5 C21 H21 119.9 . . ? C63 C169 C165 116.9(6) . . ? C63 C169 H169 121.5 . . ? C165 C169 H169 121.5 . . ? C194 C85 H85 120.8 . . ? C165 C85 C194 118.5(7) . . ? C165 C85 H85 120.8 . . ? C192 C171 H171 120.8 . . ? C187 C171 C192 118.4(7) . . ? C187 C171 H171 120.8 . . ? C135 C43 H43A 109.5 . . ? C135 C43 H43B 109.5 . . ? C135 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C39 C173 H173 120.5 . . ? C177 C173 C39 118.9(7) . . ? C177 C173 H173 120.5 . . ? C121 C87 C79 119.2(8) . . ? C121 C87 H87 120.4 . . ? C79 C87 H87 120.4 . . ? C37 C175 H175 120.2 . . ? C23 C175 C37 119.6(7) . . ? C23 C175 H175 120.2 . . ? C71 C11 H11 119.0 . . ? C71 C11 C47 121.9(8) . . ? C47 C11 H11 119.0 . . ? C161 C177 H177 118.8 . . ? C173 C177 C161 122.5(8) . . ? C173 C177 H177 118.8 . . ? C179 C89 C183 120.0 . . ? C179 C89 C199 117.0(8) . . ? C183 C89 C199 123.0(8) . . ? C89 C179 H179 120.0 . . ? C45 C179 C89 120.0 . . ? C45 C179 H179 120.0 . . ? C179 C45 H45 120.0 . . ? C181 C45 C179 120.0 . . ? C181 C45 H45 120.0 . . ? C45 C181 H181 120.0 . . ? C45 C181 C91 120.0 . . ? C91 C181 H181 120.0 . . ? C181 C91 H91 120.0 . . ? C181 C91 C183 120.0 . . ? C183 C91 H91 120.0 . . ? C89 C183 H183 120.0 . . ? C91 C183 C89 120.0 . . ? C91 C183 H183 120.0 . . ? C175 C23 H23 119.9 . . ? C175 C23 C99 120.2(8) . . ? C99 C23 H23 119.9 . . ? C47 C185 H185 119.3 . . ? C197 C185 H185 119.3 . . ? C197 C185 C47 121.4(9) . . ? C147 C93 H93 121.0 . . ? C147 C93 C99 118.0(7) . . ? C99 C93 H93 121.0 . . ? C171 C187 F35 118.5(8) . . ? C171 C187 C49 123.0(8) . . ? C49 C187 F35 118.5(8) . . ? C11 C47 H47 120.8 . . ? C185 C47 C11 118.4(9) . . ? C185 C47 H47 120.8 . . ? C95 C189 H189 120.0 . . ? C95 C189 C97 120.0 . . ? C97 C189 H189 120.0 . . ? C189 C95 H95 120.0 . . ? C189 C95 C191 120.0 . . ? C191 C95 H95 120.0 . . ? C95 C191 H191 120.0 . . ? C3 C191 C95 120.0 . . ? C3 C191 H191 120.0 . . ? C191 C3 H3 120.0 . . ? C191 C3 C193 120.0 . . ? C193 C3 H3 120.0 . . ? C3 C193 H193 120.0 . . ? C97 C193 C3 120.0 . . ? C97 C193 H193 120.0 . . ? C189 C97 C25 114.4(8) . . ? C193 C97 C189 120.0 . . ? C193 C97 C25 125.6(8) . . ? C71 C195 H195 121.1 . . ? C71 C195 C197 117.8(9) . . ? C197 C195 H195 121.1 . . ? C81 C49 H49 121.1 . . ? C187 C49 C81 117.7(8) . . ? C187 C49 H49 121.1 . . ? C185 C197 C195 121.9(9) . . ? C185 C197 H197 119.1 . . ? C195 C197 H197 119.1 . . ? C23 C99 C93 121.9(8) . . ? C23 C99 H99 119.1 . . ? C93 C99 H99 119.1 . . ? C89 C199 H19A 109.5 . . ? C89 C199 H19B 109.5 . . ? C89 C199 H19C 109.5 . . ? H19A C199 H19B 109.5 . . ? H19A C199 H19C 109.5 . . ? H19B C199 H19C 109.5 . . ? C97 C25 H25A 109.5 . . ? C97 C25 H25B 109.5 . . ? C97 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 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 Cu4 2.6289(7) . ? Cu1 Cu6 2.6353(7) . ? Cu1 Cu8 2.6354(7) . ? Cu1 Cu10 2.5822(7) . ? Cu1 Cu12 2.6014(7) . ? Cu1 Cu14 2.6024(7) . ? Cu1 Cu16 2.6103(7) . ? Cu1 Cu18 2.6126(7) . ? Cu1 Cu20 2.5774(8) . ? Cu1 Cu22 2.6157(7) . ? Cu1 Cu24 2.5951(7) . ? Cu1 Cu13 2.5997(7) . ? Cu4 Cu8 2.7154(7) . ? Cu4 Cu12 2.4765(7) . ? Cu4 Cu16 2.7185(7) . ? Cu4 Cu22 2.4592(7) . ? Cu4 Cu2 2.6098(7) . ? Cu4 Cu5 2.6279(8) . ? Cu4 S12 2.2998(12) . ? Cu6 Cu8 2.4612(7) . ? Cu6 Cu20 2.7192(7) . ? Cu6 Cu22 2.5887(8) . ? Cu6 Cu24 2.6277(7) . ? Cu6 Cu25 2.6227(8) . ? Cu6 Cu23 2.7263(8) . ? Cu6 S10 2.3028(12) . ? Cu8 Cu16 2.7079(7) . ? Cu8 Cu24 2.4586(7) . ? Cu8 Cu2 2.5802(7) . ? Cu8 Cu19 2.5852(8) . ? Cu8 S11 2.3083(12) . ? Cu10 Cu12 2.6889(8) . ? Cu10 Cu20 2.4708(7) . ? Cu10 Cu22 2.8019(7) . ? Cu10 Cu13 2.4982(7) . ? Cu10 Cu7 2.6505(8) . ? Cu10 Cu15 2.6111(8) . ? Cu10 S4 2.2557(12) . ? Cu12 Cu14 2.6114(7) . ? Cu12 Cu22 2.5912(7) . ? Cu12 Cu15 2.7339(8) . ? Cu12 Cu21 2.7044(8) . ? Cu12 S8 2.2660(12) . ? Cu14 Cu16 2.4699(7) . ? Cu14 Cu18 2.6167(7) . ? Cu14 Cu13 2.8144(8) . ? Cu14 Cu21 2.7142(8) . ? Cu14 Cu11 2.6241(8) . ? Cu14 S9 2.2985(12) . ? Cu16 Cu18 2.4895(7) . ? Cu16 Cu19 2.6096(8) . ? Cu16 Cu5 2.6037(8) . ? Cu16 S14 2.2994(12) . ? Cu18 Cu24 2.6111(8) . ? Cu18 Cu13 2.6851(8) . ? Cu18 Cu17 2.7307(8) . ? Cu18 Cu3 2.7450(8) . ? Cu18 S16 2.2778(12) . ? Cu20 Cu24 2.7876(8) . ? Cu20 Cu25 2.6298(8) . ? Cu20 Cu13 2.5103(7) . ? Cu20 Cu9 2.5964(8) . ? Cu20 S1 2.2580(13) . ? Cu22 Cu7 2.6373(8) . ? Cu22 Cu23 2.7419(8) . ? Cu22 S6 2.2892(12) . ? Cu24 Cu9 2.6412(8) . ? Cu24 Cu3 2.7502(8) . ? Cu24 S18 2.2772(12) . ? Cu25 Cu7 2.9730(9) . ? Cu25 S1 2.3329(12) . ? Cu25 S10 2.3171(12) . ? Cu25 S3 2.2453(13) . ? Cu13 Cu17 2.7020(8) . ? Cu13 Cu11 2.7206(8) . ? Cu13 S5 2.2557(12) . ? Cu7 S4 2.3581(12) . ? Cu7 S6 2.2946(12) . ? Cu7 S3 2.2631(14) . ? Cu15 S4 2.3191(13) . ? Cu15 S8 2.3206(13) . ? Cu15 S17 2.2677(13) . ? Cu2 Cu23 2.9432(9) . ? Cu2 S12 2.3683(13) . ? Cu2 S11 2.3429(12) . ? Cu2 S7 2.2398(13) . ? Cu17 Cu9 2.8727(9) . ? Cu17 S16 2.3110(13) . ? Cu17 S5 2.3631(13) . ? Cu17 S13 2.2510(14) . ? Cu9 S1 2.3250(13) . ? Cu9 S18 2.3191(12) . ? Cu9 S13 2.2778(12) . ? Cu19 Cu3 3.0134(9) . ? Cu19 S14 2.4088(13) . ? Cu19 S11 2.3459(12) . ? Cu19 S2 2.2531(13) . ? Cu5 Cu21 2.9013(9) . ? Cu5 S12 2.3841(12) . ? Cu5 S14 2.3889(13) . ? Cu5 S15 2.2507(14) . ? Cu21 S8 2.3334(12) . ? Cu21 S9 2.3152(12) . ? Cu21 S15 2.2303(14) . ? Cu11 S9 2.3176(13) . ? Cu11 S5 2.3233(13) . ? Cu11 S17 2.2673(13) . ? Cu23 S6 2.4256(13) . ? Cu23 S10 2.3230(13) . ? Cu23 S7 2.2301(13) . ? Cu3 S16 2.3793(13) . ? Cu3 S18 2.2961(13) . ? Cu3 S2 2.2219(14) . ? S1 C12 1.786(4) . ? S4 C32 1.788(4) . ? S6 C8 1.767(5) . ? S8 C28 1.769(5) . ? S10 C4 1.773(5) . ? S12 C44 1.769(5) . ? S14 C1 1.781(4) . ? S16 C22 1.781(5) . ? S18 C50 1.771(5) . ? S9 C10 1.783(5) . ? S5 C14 1.786(5) . ? S11 C20 1.777(5) . ? S3 C62 1.762(5) . ? S13 C64 1.794(5) . ? S7 C102 1.773(5) . ? S15 C60 1.765(6) . ? S2 C66 1.779(5) . ? S17 C118 1.782(5) . ? P1 C86 1.787(5) . ? P1 C110 1.791(5) . ? P1 C136 1.797(5) . ? P1 C180 1.799(5) . ? P3 C76 1.785(5) . ? P3 C92 1.794(5) . ? P3 C94 1.805(5) . ? P3 C160 1.789(5) . ? P2 C142 1.796(6) . ? P2 C158 1.814(6) . ? P2 C71 1.785(6) . ? P2 C147 1.787(7) . ? F1 C42 1.354(5) . ? F4 C40 1.359(6) . ? F6 C18 1.357(6) . ? F8 C16 1.351(5) . ? F10 C96 1.356(6) . ? F12 C36 1.357(6) . ? F14 C58 1.339(6) . ? F16 C168 1.349(7) . ? F18 C90 1.365(5) . ? F20 C120 1.351(6) . ? F22 C128 1.365(6) . ? F24 C88 1.363(6) . ? F26 C170 1.372(7) . ? F28 C106 1.363(6) . ? F30 C98 1.367(6) . ? F32 C138 1.362(6) . ? F34 C162 1.363(6) . ? F36 C154 1.339(7) . ? F37 C114 1.341(6) . ? F19 C116 1.366(6) . ? F5 C125 1.345(6) . ? F21 C59 1.362(6) . ? F11 C105 1.370(6) . ? F23 C61 1.367(7) . ? F3 C27 1.378(6) . ? F25 C178 1.348(6) . ? F13 C157 1.372(7) . ? C1 C40 1.386(7) . ? C1 C56 1.382(6) . ? C4 C24 1.380(7) . ? C4 C36 1.388(6) . ? C6 H6 0.9500 . ? C6 C32 1.385(6) . ? C6 C48 1.386(7) . ? C8 C16 1.390(6) . ? C8 C30 1.386(6) . ? C10 C38 1.375(7) . ? C10 C106 1.379(6) . ? C12 C18 1.382(7) . ? C12 C34 1.393(7) . ? F27 C143 1.383(6) . ? C14 C46 1.374(7) . ? C14 C168 1.364(7) . ? C16 C68 1.370(7) . ? F7 C107 1.375(6) . ? C18 C84 1.371(7) . ? C20 C58 1.387(6) . ? C20 C124 1.384(7) . ? C22 C52 1.378(7) . ? C22 C96 1.375(7) . ? C24 H24 0.9500 . ? C24 C72 1.401(7) . ? C26 H26 0.9500 . ? C26 C28 1.394(6) . ? C26 C134 1.374(7) . ? C28 C114 1.383(6) . ? C30 H30 0.9500 . ? C30 C54 1.388(7) . ? C32 C42 1.381(6) . ? C34 H34 0.9500 . ? C34 C80 1.378(7) . ? C36 C176 1.375(7) . ? C38 H38 0.9500 . ? C38 C130 1.375(7) . ? C40 C182 1.378(7) . ? C42 C74 1.369(7) . ? F29 C123 1.371(7) . ? C44 C70 1.401(7) . ? C44 C120 1.376(7) . ? C46 H46 0.9500 . ? C46 C152 1.386(7) . ? C48 H48 0.9500 . ? C48 C90 1.375(7) . ? C50 C78 1.392(7) . ? C50 C178 1.391(7) . ? C52 H52 0.9500 . ? C52 C190 1.401(7) . ? C54 H54 0.9500 . ? C54 C128 1.365(7) . ? C56 H56 0.9500 . ? C56 C144 1.393(7) . ? C58 C82 1.395(7) . ? C60 C192 1.393(8) . ? C60 C81 1.332(9) . ? C62 C194 1.392(8) . ? C62 C63 1.397(7) . ? C64 C112 1.397(7) . ? C64 C170 1.368(8) . ? C66 C98 1.381(7) . ? C66 C200 1.389(7) . ? C68 H68 0.9500 . ? C68 C128 1.384(7) . ? C70 H70 0.9500 . ? C70 C198 1.376(7) . ? C72 H72 0.9500 . ? C72 C116 1.362(8) . ? C74 H74 0.9500 . ? C74 C90 1.375(7) . ? C76 C126 1.399(6) . ? C76 C51 1.385(7) . ? C78 H78 0.9500 . ? C78 C108 1.389(7) . ? F15 C165 1.368(7) . ? C80 H80 0.9500 . ? C80 C88 1.388(8) . ? F31 C133 1.388(7) . ? C82 H82 0.9500 . ? C82 C27 1.328(8) . ? C84 H84 0.9500 . ? C84 C88 1.352(8) . ? C86 C100 1.387(7) . ? C86 C172 1.387(7) . ? C92 C196 1.380(7) . ? C92 C55 1.392(7) . ? C94 C132 1.400(7) . ? C94 C156 1.394(7) . ? F2 C159 1.352(7) . ? C96 C119 1.385(7) . ? C98 C73 1.378(7) . ? C100 H100 0.9500 . ? C100 C174 1.389(7) . ? C102 C148 1.405(7) . ? C102 C61 1.361(7) . ? C104 H104 0.9500 . ? C104 C160 1.387(7) . ? C104 C166 1.392(7) . ? C106 C186 1.392(7) . ? C108 H108 0.9500 . ? C108 C107 1.351(9) . ? C110 C122 1.371(7) . ? C110 C149 1.410(7) . ? C112 H112 0.9500 . ? C112 C184 1.375(8) . ? C114 C101 1.363(7) . ? C116 C176 1.362(8) . ? C118 C150 1.378(7) . ? C118 C154 1.379(7) . ? C120 C35 1.384(7) . ? C122 H122 0.9500 . ? C122 C188 1.394(7) . ? C124 H124 0.9500 . ? C124 C117 1.367(7) . ? C126 H126 0.9500 . ? C126 C164 1.373(7) . ? C130 H130 0.9500 . ? C130 C138 1.372(8) . ? C132 H132 0.9500 . ? C132 C201 1.393(8) . ? C134 H134 0.9500 . ? C134 C162 1.359(8) . ? C136 C113 1.390(7) . ? C136 C127 1.376(7) . ? C138 C186 1.363(8) . ? C140 H140 0.9500 . ? C140 C166 1.367(8) . ? C140 C53 1.375(8) . ? C142 C75 1.342(9) . ? C142 C79 1.346(8) . ? C144 H144 0.9500 . ? C144 C105 1.360(8) . ? C146 H146 0.9500 . ? C146 C103 1.369(8) . ? C146 C29 1.362(8) . ? C148 H148 0.9500 . ? C148 C115 1.370(7) . ? C150 H150 0.9500 . ? C150 C65 1.414(9) . ? C152 H152 0.9500 . ? C152 C133 1.328(10) . ? F33 C81 1.334(8) . ? C154 C155 1.383(8) . ? C156 H156 0.9500 . ? C156 C111 1.367(8) . ? C158 C151 1.385(8) . ? C158 C161 1.356(9) . ? C160 C57 1.397(7) . ? C162 C101 1.359(8) . ? C164 H164 0.9500 . ? C164 C7 1.394(8) . ? C166 H166 0.9500 . ? C168 C163 1.392(8) . ? C170 C141 1.381(8) . ? C172 H172 0.9500 . ? C172 C15 1.385(7) . ? C174 H174 0.9500 . ? C174 C109 1.383(8) . ? C176 H176 0.9500 . ? C178 C33 1.368(8) . ? C180 C31 1.395(8) . ? C180 C145 1.390(8) . ? C182 H182 0.9500 . ? C182 C105 1.362(8) . ? C184 H184 0.9500 . ? C184 C123 1.338(10) . ? C186 H186 0.9500 . ? C188 H188 0.9500 . ? C188 C131 1.365(7) . ? C190 H190 0.9500 . ? C190 C125 1.358(8) . ? C192 H192 0.9500 . ? C192 C171 1.397(9) . ? C194 H194 0.9500 . ? C194 F17 1.228(8) . ? C194 C85 1.374(8) . ? C196 H196 0.9500 . ? C196 C41 1.369(8) . ? C198 H198 0.9500 . ? C198 C157 1.365(9) . ? C200 H200 0.9500 . ? C200 C153 1.381(8) . ? C201 H201 0.9500 . ? C201 C13 1.373(9) . ? C101 H101 0.9500 . ? C51 H51 0.9500 . ? C51 C2 1.379(7) . ? C103 H103 0.9500 . ? C103 C127 1.404(7) . ? C13 H13 0.9500 . ? C13 C111 1.370(9) . ? C53 H53 0.9500 . ? C53 C57 1.396(7) . ? C107 C33 1.355(9) . ? C27 C117 1.376(8) . ? C109 H109 0.9500 . ? C109 C15 1.361(8) . ? C55 H55 0.9500 . ? C55 C129 1.367(8) . ? C111 H111 0.9500 . ? C7 H7 0.9500 . ? C7 C2 1.379(7) . ? C113 H113 0.9500 . ? C113 C29 1.386(8) . ? C57 H57 0.9500 . ? C115 H115 0.9500 . ? C115 C143 1.356(9) . ? C29 H29 0.9500 . ? C117 H117 0.9500 . ? C59 C73 1.354(9) . ? C59 C153 1.338(9) . ? C119 H119 0.9500 . ? C119 C125 1.375(9) . ? C15 H15 0.9500 . ? C121 H121 0.9500 . ? C121 C167 1.304(11) . ? C121 C87 1.301(11) . ? C61 C9 1.388(8) . ? C123 C141 1.366(10) . ? C31 H31 0.9500 . ? C31 C21 1.402(8) . ? C63 H63 0.9500 . ? C63 C169 1.365(9) . ? C63 F9 1.204(9) . ? C127 H127 0.9500 . ? C2 H2 0.9500 . ? C129 H129 0.9500 . ? C129 C83 1.370(8) . ? C65 H65 0.9500 . ? C65 C159 1.342(10) . ? C131 H131 0.9500 . ? C131 C77 1.393(8) . ? C33 H33 0.9500 . ? C133 C163 1.364(10) . ? C67 H67 0.9500 . ? C67 C135 1.3900 . ? C67 C139 1.3900 . ? C135 C17 1.3900 . ? C135 C43 1.591(10) . ? C17 H17 0.9500 . ? C17 C137 1.3900 . ? C137 H137 0.9500 . ? C137 C69 1.3900 . ? C69 H69 0.9500 . ? C69 C139 1.3900 . ? C139 H139 0.9500 . ? C35 H35 0.9500 . ? C35 C157 1.359(9) . ? C141 H141 0.9500 . ? C71 C11 1.364(10) . ? C71 C195 1.358(9) . ? C143 C9 1.348(10) . ? C9 H9 0.9500 . ? C145 H145 0.9500 . ? C145 C19 1.374(8) . ? C73 H73 0.9500 . ? C147 C37 1.392(9) . ? C147 C93 1.356(10) . ? C37 H37 0.9500 . ? C37 C175 1.369(10) . ? C149 H149 0.9500 . ? C149 C77 1.379(8) . ? C75 H75 0.9500 . ? C75 C167 1.406(10) . ? C151 H151 0.9500 . ? C151 C39 1.391(9) . ? C19 H19 0.9500 . ? C19 C5 1.375(10) . ? C153 H153 0.9500 . ? C77 H77 0.9500 . ? C155 H155 0.9500 . ? C155 C159 1.359(10) . ? C39 H39 0.9500 . ? C39 C173 1.358(11) . ? C79 H79 0.9500 . ? C79 C87 1.352(10) . ? C5 H5 0.9500 . ? C5 C21 1.371(10) . ? C161 H161 0.9500 . ? C161 C177 1.366(9) . ? C81 C49 1.394(10) . ? C163 H163 0.9500 . ? C41 H41 0.9500 . ? C41 C83 1.345(9) . ? C165 C169 1.399(10) . ? C165 C85 1.346(10) . ? C83 H83 0.9500 . ? C167 H167 0.9500 . ? C21 H21 0.9500 . ? C169 H169 0.9500 . ? C85 H85 0.9500 . ? C171 H171 0.9500 . ? C171 C187 1.299(11) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C173 H173 0.9500 . ? C173 C177 1.344(11) . ? F35 C187 1.366(9) . ? C87 H87 0.9500 . ? C175 H175 0.9500 . ? C175 C23 1.321(10) . ? C11 H11 0.9500 . ? C11 C47 1.388(10) . ? C177 H177 0.9500 . ? C89 C179 1.3900 . ? C89 C183 1.3900 . ? C89 C199 1.452(11) . ? C179 H179 0.9500 . ? C179 C45 1.3900 . ? C45 H45 0.9500 . ? C45 C181 1.3900 . ? C181 H181 0.9500 . ? C181 C91 1.3900 . ? C91 H91 0.9500 . ? C91 C183 1.3900 . ? C183 H183 0.9500 . ? C23 H23 0.9500 . ? C23 C99 1.356(10) . ? C185 H185 0.9500 . ? C185 C47 1.352(11) . ? C185 C197 1.279(13) . ? C93 H93 0.9500 . ? C93 C99 1.401(10) . ? C187 C49 1.344(12) . ? C47 H47 0.9500 . ? C189 H189 0.9500 . ? C189 C95 1.3900 . ? C189 C97 1.3900 . ? C95 H95 0.9500 . ? C95 C191 1.3900 . ? C191 H191 0.9500 . ? C191 C3 1.3900 . ? C3 H3 0.9500 . ? C3 C193 1.3900 . ? C193 H193 0.9500 . ? C193 C97 1.3900 . ? C97 C25 1.574(12) . ? C195 H195 0.9500 . ? C195 C197 1.443(12) . ? C49 H49 0.9500 . ? C197 H197 0.9500 . ? C99 H99 0.9500 . ? C199 H19A 0.9800 . ? C199 H19B 0.9800 . ? C199 H19C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 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 Cu4 S12 C44 C70 37.3(4) . . . . ? Cu4 S12 C44 C120 -147.2(4) . . . . ? Cu6 S10 C4 C24 -38.9(4) . . . . ? Cu6 S10 C4 C36 145.0(4) . . . . ? Cu8 S11 C20 C58 165.1(3) . . . . ? Cu8 S11 C20 C124 -21.6(4) . . . . ? Cu10 S4 C32 C6 -35.9(4) . . . . ? Cu10 S4 C32 C42 144.2(3) . . . . ? Cu12 S8 C28 C26 44.1(5) . . . . ? Cu12 S8 C28 C114 -141.7(4) . . . . ? Cu14 S9 C10 C38 -43.4(5) . . . . ? Cu14 S9 C10 C106 144.8(4) . . . . ? Cu16 S14 C1 C40 160.8(4) . . . . ? Cu16 S14 C1 C56 -24.6(4) . . . . ? Cu18 S16 C22 C52 -34.2(4) . . . . ? Cu18 S16 C22 C96 149.6(4) . . . . ? Cu20 S1 C12 C18 158.3(3) . . . . ? Cu20 S1 C12 C34 -21.5(4) . . . . ? Cu22 S6 C8 C16 -119.5(4) . . . . ? Cu22 S6 C8 C30 67.2(4) . . . . ? Cu24 S18 C50 C78 -53.2(4) . . . . ? Cu24 S18 C50 C178 131.9(4) . . . . ? Cu25 S1 C12 C18 -128.0(3) . . . . ? Cu25 S1 C12 C34 52.2(4) . . . . ? Cu25 S10 C4 C24 35.1(4) . . . . ? Cu25 S10 C4 C36 -141.0(4) . . . . ? Cu25 S3 C62 C194 -29.5(5) . . . . ? Cu25 S3 C62 C63 156.3(4) . . . . ? Cu13 S5 C14 C46 -34.9(4) . . . . ? Cu13 S5 C14 C168 146.7(4) . . . . ? Cu7 S4 C32 C6 -108.5(4) . . . . ? Cu7 S4 C32 C42 71.6(4) . . . . ? Cu7 S6 C8 C16 166.2(3) . . . . ? Cu7 S6 C8 C30 -7.2(4) . . . . ? Cu7 S3 C62 C194 -118.0(5) . . . . ? Cu7 S3 C62 C63 67.9(5) . . . . ? Cu15 S4 C32 C6 37.9(4) . . . . ? Cu15 S4 C32 C42 -142.1(3) . . . . ? Cu15 S8 C28 C26 123.6(4) . . . . ? Cu15 S8 C28 C114 -62.2(5) . . . . ? Cu15 S17 C118 C150 121.2(4) . . . . ? Cu15 S17 C118 C154 -62.9(4) . . . . ? Cu2 S12 C44 C70 -36.0(4) . . . . ? Cu2 S12 C44 C120 139.6(4) . . . . ? Cu2 S11 C20 C58 -123.4(4) . . . . ? Cu2 S11 C20 C124 49.9(4) . . . . ? Cu2 S7 C102 C148 37.7(4) . . . . ? Cu2 S7 C102 C61 -148.3(4) . . . . ? Cu17 S16 C22 C52 44.8(4) . . . . ? Cu17 S16 C22 C96 -131.5(4) . . . . ? Cu17 S5 C14 C46 41.1(4) . . . . ? Cu17 S5 C14 C168 -137.3(4) . . . . ? Cu17 S13 C64 C112 -4.0(4) . . . . ? Cu17 S13 C64 C170 174.4(3) . . . . ? Cu9 S1 C12 C18 86.4(4) . . . . ? Cu9 S1 C12 C34 -93.4(4) . . . . ? Cu9 S18 C50 C78 -129.5(4) . . . . ? Cu9 S18 C50 C178 55.7(5) . . . . ? Cu9 S13 C64 C112 -83.7(4) . . . . ? Cu9 S13 C64 C170 94.7(4) . . . . ? Cu19 S14 C1 C40 -128.6(4) . . . . ? Cu19 S14 C1 C56 46.0(4) . . . . ? Cu19 S11 C20 C58 91.0(4) . . . . ? Cu19 S11 C20 C124 -95.7(4) . . . . ? Cu19 S2 C66 C98 138.0(4) . . . . ? Cu19 S2 C66 C200 -45.1(5) . . . . ? Cu5 S12 C44 C70 111.7(4) . . . . ? Cu5 S12 C44 C120 -72.8(4) . . . . ? Cu5 S14 C1 C40 86.5(4) . . . . ? Cu5 S14 C1 C56 -98.9(4) . . . . ? Cu5 S15 C60 C192 -30.7(6) . . . . ? Cu5 S15 C60 C81 151.7(7) . . . . ? Cu21 S8 C28 C26 -33.8(5) . . . . ? Cu21 S8 C28 C114 140.4(4) . . . . ? Cu21 S9 C10 C38 33.6(5) . . . . ? Cu21 S9 C10 C106 -138.3(4) . . . . ? Cu21 S15 C60 C192 -116.6(5) . . . . ? Cu21 S15 C60 C81 65.8(7) . . . . ? Cu11 S9 C10 C38 -119.4(4) . . . . ? Cu11 S9 C10 C106 68.7(4) . . . . ? Cu11 S5 C14 C46 -110.8(4) . . . . ? Cu11 S5 C14 C168 70.8(4) . . . . ? Cu11 S17 C118 C150 28.0(5) . . . . ? Cu11 S17 C118 C154 -156.1(4) . . . . ? Cu23 S6 C8 C16 -42.6(4) . . . . ? Cu23 S6 C8 C30 144.1(3) . . . . ? Cu23 S10 C4 C24 -118.5(4) . . . . ? Cu23 S10 C4 C36 65.4(4) . . . . ? Cu23 S7 C102 C148 127.2(4) . . . . ? Cu23 S7 C102 C61 -58.7(5) . . . . ? Cu3 S16 C22 C52 -114.5(4) . . . . ? Cu3 S16 C22 C96 69.2(4) . . . . ? Cu3 S18 C50 C78 27.2(5) . . . . ? Cu3 S18 C50 C178 -147.7(4) . . . . ? Cu3 S2 C66 C98 47.6(5) . . . . ? Cu3 S2 C66 C200 -135.4(4) . . . . ? S1 C12 C18 F6 0.0(6) . . . . ? S1 C12 C18 C84 178.6(4) . . . . ? S1 C12 C34 C80 -179.4(4) . . . . ? S4 C32 C42 F1 1.5(6) . . . . ? S4 C32 C42 C74 179.4(4) . . . . ? S6 C8 C16 F8 3.6(6) . . . . ? S6 C8 C16 C68 -174.1(4) . . . . ? S6 C8 C30 C54 175.0(4) . . . . ? S8 C28 C114 F37 4.3(7) . . . . ? S8 C28 C114 C101 -173.9(5) . . . . ? S10 C4 C24 C72 -174.9(4) . . . . ? S10 C4 C36 F12 -1.9(7) . . . . ? S10 C4 C36 C176 175.7(4) . . . . ? S12 C44 C70 C198 174.3(4) . . . . ? S12 C44 C120 F20 4.0(7) . . . . ? S12 C44 C120 C35 -174.1(4) . . . . ? S14 C1 C40 F4 -2.8(6) . . . . ? S14 C1 C40 C182 177.0(4) . . . . ? S14 C1 C56 C144 -174.8(4) . . . . ? S16 C22 C52 C190 -175.8(4) . . . . ? S16 C22 C96 F10 -3.3(7) . . . . ? S16 C22 C96 C119 176.7(4) . . . . ? S18 C50 C78 C108 -173.5(4) . . . . ? S18 C50 C178 F25 -8.4(8) . . . . ? S18 C50 C178 C33 173.8(5) . . . . ? S9 C10 C38 C130 -172.6(4) . . . . ? S9 C10 C106 F28 -7.2(7) . . . . ? S9 C10 C106 C186 172.6(5) . . . . ? S5 C14 C46 C152 -177.9(4) . . . . ? S5 C14 C168 F16 -1.9(7) . . . . ? S5 C14 C168 C163 177.4(5) . . . . ? S11 C20 C58 F14 -3.9(7) . . . . ? S11 C20 C58 C82 174.7(4) . . . . ? S11 C20 C124 C117 -174.4(5) . . . . ? S3 C62 C194 F17 -4.0(9) . . . . ? S3 C62 C194 C85 -175.4(5) . . . . ? S3 C62 C63 C169 172.9(5) . . . . ? S3 C62 C63 F9 5.4(9) . . . . ? S13 C64 C112 C184 177.5(4) . . . . ? S13 C64 C170 F26 1.6(7) . . . . ? S13 C64 C170 C141 -177.9(4) . . . . ? S7 C102 C148 C115 175.1(4) . . . . ? S7 C102 C61 F23 -2.6(8) . . . . ? S7 C102 C61 C9 -175.7(5) . . . . ? S15 C60 C192 C171 -178.3(6) . . . . ? S15 C60 C81 F33 1.8(13) . . . . ? S15 C60 C81 C49 -180.0(9) . . . . ? S2 C66 C98 F30 -1.9(7) . . . . ? S2 C66 C98 C73 176.4(4) . . . . ? S2 C66 C200 C153 -175.8(5) . . . . ? S17 C118 C150 C65 176.1(5) . . . . ? S17 C118 C154 F36 3.7(7) . . . . ? S17 C118 C154 C155 -174.2(5) . . . . ? P1 C86 C100 C174 -177.0(5) . . . . ? P1 C86 C172 C15 177.8(5) . . . . ? P1 C110 C122 C188 176.2(4) . . . . ? P1 C110 C149 C77 -175.6(5) . . . . ? P1 C136 C113 C29 -176.6(5) . . . . ? P1 C136 C127 C103 176.6(4) . . . . ? P1 C180 C31 C21 -177.2(5) . . . . ? P1 C180 C145 C19 178.0(5) . . . . ? P3 C76 C126 C164 177.5(4) . . . . ? P3 C76 C51 C2 -177.1(5) . . . . ? P3 C92 C196 C41 176.3(5) . . . . ? P3 C92 C55 C129 -174.7(4) . . . . ? P3 C94 C132 C201 -176.5(4) . . . . ? P3 C94 C156 C111 176.6(4) . . . . ? P3 C160 C57 C53 -177.1(4) . . . . ? P2 C142 C75 C167 177.5(7) . . . . ? P2 C142 C79 C87 -176.2(7) . . . . ? P2 C158 C151 C39 -178.6(5) . . . . ? P2 C158 C161 C177 -179.2(7) . . . . ? P2 C71 C11 C47 -179.4(7) . . . . ? P2 C71 C195 C197 178.8(8) . . . . ? P2 C147 C37 C175 178.4(7) . . . . ? P2 C147 C93 C99 -179.2(7) . . . . ? F1 C42 C74 C90 178.8(4) . . . . ? F4 C40 C182 C105 177.3(5) . . . . ? F6 C18 C84 C88 179.1(5) . . . . ? F8 C16 C68 C128 -178.9(4) . . . . ? F10 C96 C119 C125 179.5(5) . . . . ? F12 C36 C176 C116 178.6(5) . . . . ? F14 C58 C82 C27 177.9(5) . . . . ? F16 C168 C163 C133 -179.3(6) . . . . ? F20 C120 C35 C157 -179.4(5) . . . . ? F26 C170 C141 C123 -178.2(5) . . . . ? F28 C106 C186 C138 179.9(5) . . . . ? F30 C98 C73 C59 178.5(5) . . . . ? F32 C138 C186 C106 179.7(5) . . . . ? F34 C162 C101 C114 179.6(5) . . . . ? F36 C154 C155 C159 179.1(6) . . . . ? F37 C114 C101 C162 -179.4(6) . . . . ? F19 C116 C176 C36 179.6(5) . . . . ? F21 C59 C73 C98 -178.9(5) . . . . ? F21 C59 C153 C200 179.5(6) . . . . ? F23 C61 C9 C143 -172.2(6) . . . . ? F3 C27 C117 C124 176.7(5) . . . . ? F25 C178 C33 C107 -179.2(6) . . . . ? C1 C40 C182 C105 -2.5(8) . . . . ? C1 C56 C144 C105 -1.7(8) . . . . ? C4 C24 C72 C116 -2.3(8) . . . . ? C4 C36 C176 C116 1.0(8) . . . . ? C6 C32 C42 F1 -178.4(4) . . . . ? C6 C32 C42 C74 -0.5(7) . . . . ? C6 C48 C90 F18 179.2(4) . . . . ? C6 C48 C90 C74 -0.4(8) . . . . ? C8 C16 C68 C128 -1.1(8) . . . . ? C8 C30 C54 C128 -0.8(8) . . . . ? C10 C38 C130 C138 0.5(9) . . . . ? C10 C106 C186 C138 0.2(9) . . . . ? C12 C18 C84 C88 0.6(8) . . . . ? C12 C34 C80 C88 1.0(8) . . . . ? F27 C143 C9 C61 179.5(6) . . . . ? C14 C46 C152 C133 -0.5(9) . . . . ? C14 C168 C163 C133 1.4(9) . . . . ? C16 C8 C30 C54 1.4(7) . . . . ? C16 C68 C128 F22 -179.2(5) . . . . ? C16 C68 C128 C54 1.7(8) . . . . ? F7 C107 C33 C178 -179.0(6) . . . . ? C18 C12 C34 C80 0.8(7) . . . . ? C18 C84 C88 F24 -179.4(5) . . . . ? C18 C84 C88 C80 1.4(8) . . . . ? C20 C58 C82 C27 -0.7(9) . . . . ? C20 C124 C117 C27 0.8(9) . . . . ? C22 C52 C190 C125 -0.8(8) . . . . ? C22 C96 C119 C125 -0.5(9) . . . . ? C24 C4 C36 F12 -178.2(5) . . . . ? C24 C4 C36 C176 -0.6(8) . . . . ? C24 C72 C116 F19 -178.9(5) . . . . ? C24 C72 C116 C176 2.8(9) . . . . ? C26 C28 C114 F37 179.0(5) . . . . ? C26 C28 C114 C101 0.8(9) . . . . ? C26 C134 C162 F34 -178.4(5) . . . . ? C26 C134 C162 C101 0.7(9) . . . . ? C28 C26 C134 C162 -1.1(8) . . . . ? C28 C114 C101 C162 -1.3(10) . . . . ? C30 C8 C16 F8 177.4(4) . . . . ? C30 C8 C16 C68 -0.3(7) . . . . ? C30 C54 C128 F22 -179.8(5) . . . . ? C30 C54 C128 C68 -0.8(8) . . . . ? C32 C6 C48 C90 0.7(7) . . . . ? C32 C42 C74 C90 0.8(7) . . . . ? C34 C12 C18 F6 179.8(4) . . . . ? C34 C12 C18 C84 -1.6(7) . . . . ? C34 C80 C88 F24 178.7(5) . . . . ? C34 C80 C88 C84 -2.2(8) . . . . ? C36 C4 C24 C72 1.3(7) . . . . ? C38 C10 C106 F28 -179.6(5) . . . . ? C38 C10 C106 C186 0.1(8) . . . . ? C38 C130 C138 F32 180.0(5) . . . . ? C38 C130 C138 C186 -0.2(10) . . . . ? C40 C1 C56 C144 0.1(7) . . . . ? C40 C182 C105 F11 -177.9(5) . . . . ? C40 C182 C105 C144 0.7(9) . . . . ? C42 C74 C90 F18 -180.0(4) . . . . ? C42 C74 C90 C48 -0.4(8) . . . . ? F29 C123 C141 C170 179.0(5) . . . . ? C44 C70 C198 C157 0.6(8) . . . . ? C44 C120 C35 C157 -1.3(9) . . . . ? C46 C14 C168 F16 179.6(5) . . . . ? C46 C14 C168 C163 -1.1(8) . . . . ? C46 C152 C133 F31 -179.9(6) . . . . ? C46 C152 C133 C163 0.8(10) . . . . ? C48 C6 C32 S4 179.8(4) . . . . ? C48 C6 C32 C42 -0.3(7) . . . . ? C50 C78 C108 C107 1.2(9) . . . . ? C50 C178 C33 C107 -1.4(10) . . . . ? C52 C22 C96 F10 -179.8(5) . . . . ? C52 C22 C96 C119 0.2(8) . . . . ? C52 C190 C125 F5 -178.6(5) . . . . ? C52 C190 C125 C119 0.5(9) . . . . ? C56 C1 C40 F4 -177.7(4) . . . . ? C56 C1 C40 C182 2.1(7) . . . . ? C56 C144 C105 F11 179.9(5) . . . . ? C56 C144 C105 C182 1.3(9) . . . . ? C58 C20 C124 C117 -0.9(8) . . . . ? C58 C82 C27 F3 -176.7(5) . . . . ? C58 C82 C27 C117 0.6(9) . . . . ? C60 C192 C171 C187 -1.0(13) . . . . ? C60 C81 C49 C187 -2.4(19) . . . . ? C62 C194 C85 C165 1.0(11) . . . . ? C62 C63 C169 C165 4.0(10) . . . . ? C64 C112 C184 C123 -0.7(8) . . . . ? C64 C170 C141 C123 1.3(8) . . . . ? C66 C98 C73 C59 0.1(9) . . . . ? C66 C200 C153 C59 -1.3(10) . . . . ? C70 C44 C120 F20 179.8(4) . . . . ? C70 C44 C120 C35 1.7(8) . . . . ? C70 C198 C157 F13 -179.8(5) . . . . ? C70 C198 C157 C35 -0.1(9) . . . . ? C72 C116 C176 C36 -2.2(9) . . . . ? C76 P3 C92 C196 134.4(4) . . . . ? C76 P3 C92 C55 -48.2(5) . . . . ? C76 P3 C94 C132 -32.1(4) . . . . ? C76 P3 C94 C156 150.9(4) . . . . ? C76 P3 C160 C104 -68.4(5) . . . . ? C76 P3 C160 C57 109.2(4) . . . . ? C76 C126 C164 C7 -0.8(8) . . . . ? C76 C51 C2 C7 -0.3(9) . . . . ? C78 C50 C178 F25 176.5(5) . . . . ? C78 C50 C178 C33 -1.4(9) . . . . ? C78 C108 C107 F7 179.2(5) . . . . ? C78 C108 C107 C33 -4.2(10) . . . . ? F15 C165 C169 C63 177.0(6) . . . . ? F15 C165 C85 C194 -179.4(7) . . . . ? F31 C133 C163 C168 179.5(5) . . . . ? C82 C27 C117 C124 -0.7(10) . . . . ? C86 P1 C110 C122 19.9(5) . . . . ? C86 P1 C110 C149 -164.1(4) . . . . ? C86 P1 C136 C113 31.8(5) . . . . ? C86 P1 C136 C127 -147.2(4) . . . . ? C86 P1 C180 C31 90.4(5) . . . . ? C86 P1 C180 C145 -86.0(5) . . . . ? C86 C100 C174 C109 -1.4(9) . . . . ? C86 C172 C15 C109 -0.2(10) . . . . ? C92 P3 C76 C126 139.9(4) . . . . ? C92 P3 C76 C51 -42.6(5) . . . . ? C92 P3 C94 C132 86.9(4) . . . . ? C92 P3 C94 C156 -90.1(4) . . . . ? C92 P3 C160 C104 172.4(4) . . . . ? C92 P3 C160 C57 -10.0(5) . . . . ? C92 C196 C41 C83 -1.7(10) . . . . ? C92 C55 C129 C83 -1.5(9) . . . . ? C94 P3 C76 C126 -100.3(4) . . . . ? C94 P3 C76 C51 77.1(5) . . . . ? C94 P3 C92 C196 14.0(5) . . . . ? C94 P3 C92 C55 -168.6(4) . . . . ? C94 P3 C160 C104 52.7(5) . . . . ? C94 P3 C160 C57 -129.7(4) . . . . ? C94 C132 C201 C13 -0.7(8) . . . . ? C94 C156 C111 C13 0.2(9) . . . . ? C96 C22 C52 C190 0.5(7) . . . . ? C96 C119 C125 F5 179.2(5) . . . . ? C96 C119 C125 C190 0.2(9) . . . . ? C98 C66 C200 C153 1.3(8) . . . . ? C100 C86 C172 C15 -0.8(8) . . . . ? C100 C174 C109 C15 0.4(10) . . . . ? C102 C148 C115 C143 0.2(8) . . . . ? C102 C61 C9 C143 0.9(11) . . . . ? C104 C160 C57 C53 0.5(8) . . . . ? C106 C10 C38 C130 -0.5(8) . . . . ? C108 C107 C33 C178 4.3(11) . . . . ? C110 P1 C86 C100 -69.5(5) . . . . ? C110 P1 C86 C172 112.0(5) . . . . ? C110 P1 C136 C113 152.3(4) . . . . ? C110 P1 C136 C127 -26.8(5) . . . . ? C110 P1 C180 C31 -31.2(5) . . . . ? C110 P1 C180 C145 152.4(4) . . . . ? C110 C122 C188 C131 -1.4(8) . . . . ? C110 C149 C77 C131 0.0(9) . . . . ? C112 C64 C170 F26 -179.8(4) . . . . ? C112 C64 C170 C141 0.7(8) . . . . ? C112 C184 C123 F29 -179.3(5) . . . . ? C112 C184 C123 C141 3.0(9) . . . . ? C118 C150 C65 C159 -0.9(11) . . . . ? C118 C154 C155 C159 -2.9(10) . . . . ? C120 C44 C70 C198 -1.3(7) . . . . ? C120 C35 C157 F13 -179.8(5) . . . . ? C120 C35 C157 C198 0.5(9) . . . . ? C122 C110 C149 C77 0.5(8) . . . . ? C122 C188 C131 C77 1.8(9) . . . . ? C124 C20 C58 F14 -177.7(5) . . . . ? C124 C20 C58 C82 0.8(8) . . . . ? C126 C76 C51 C2 0.4(8) . . . . ? C126 C164 C7 C2 0.9(9) . . . . ? C130 C138 C186 C106 -0.1(10) . . . . ? C132 C94 C156 C111 -0.3(8) . . . . ? C132 C201 C13 C111 0.6(9) . . . . ? C134 C26 C28 S8 174.7(4) . . . . ? C134 C26 C28 C114 0.4(7) . . . . ? C134 C162 C101 C114 0.5(9) . . . . ? C136 P1 C86 C100 48.7(5) . . . . ? C136 P1 C86 C172 -129.8(4) . . . . ? C136 P1 C110 C122 -97.7(4) . . . . ? C136 P1 C110 C149 78.4(4) . . . . ? C136 P1 C180 C31 -150.5(4) . . . . ? C136 P1 C180 C145 33.1(5) . . . . ? C136 C113 C29 C146 -1.8(10) . . . . ? C140 C53 C57 C160 0.9(9) . . . . ? C142 P2 C158 C151 145.4(5) . . . . ? C142 P2 C158 C161 -35.7(7) . . . . ? C142 P2 C71 C11 -60.9(7) . . . . ? C142 P2 C71 C195 119.8(7) . . . . ? C142 P2 C147 C37 -47.9(8) . . . . ? C142 P2 C147 C93 134.6(8) . . . . ? C142 C75 C167 C121 3.6(15) . . . . ? C142 C79 C87 C121 -5.0(14) . . . . ? C146 C103 C127 C136 1.9(9) . . . . ? C148 C102 C61 F23 171.8(5) . . . . ? C148 C102 C61 C9 -1.3(9) . . . . ? C148 C115 C143 F27 -180.0(5) . . . . ? C148 C115 C143 C9 -0.6(10) . . . . ? C150 C118 C154 F36 179.9(5) . . . . ? C150 C118 C154 C155 2.0(9) . . . . ? C150 C65 C159 F2 -179.3(6) . . . . ? C150 C65 C159 C155 -0.1(12) . . . . ? C152 C133 C163 C168 -1.2(10) . . . . ? F33 C81 C49 C187 175.8(11) . . . . ? C154 C118 C150 C65 0.0(9) . . . . ? C154 C155 C159 F2 -178.8(6) . . . . ? C154 C155 C159 C65 1.9(12) . . . . ? C156 C94 C132 C201 0.5(7) . . . . ? C158 P2 C142 C75 -102.6(7) . . . . ? C158 P2 C142 C79 85.7(6) . . . . ? C158 P2 C71 C11 59.4(7) . . . . ? C158 P2 C71 C195 -119.9(7) . . . . ? C158 P2 C147 C37 -166.2(7) . . . . ? C158 P2 C147 C93 16.3(9) . . . . ? C158 C151 C39 C173 -2.6(11) . . . . ? C158 C161 C177 C173 -2.0(14) . . . . ? C160 P3 C76 C126 19.7(5) . . . . ? C160 P3 C76 C51 -162.9(4) . . . . ? C160 P3 C92 C196 -105.1(5) . . . . ? C160 P3 C92 C55 72.3(5) . . . . ? C160 P3 C94 C132 -153.2(4) . . . . ? C160 P3 C94 C156 29.8(5) . . . . ? C160 C104 C166 C140 1.1(9) . . . . ? C164 C7 C2 C51 -0.3(9) . . . . ? C166 C104 C160 P3 176.1(4) . . . . ? C166 C104 C160 C57 -1.5(8) . . . . ? C166 C140 C53 C57 -1.3(9) . . . . ? C168 C14 C46 C152 0.6(7) . . . . ? C170 C64 C112 C184 -1.1(7) . . . . ? C172 C86 C100 C174 1.6(9) . . . . ? C174 C109 C15 C172 0.4(11) . . . . ? C178 C50 C78 C108 1.5(8) . . . . ? C180 P1 C86 C100 171.3(4) . . . . ? C180 P1 C86 C172 -7.3(5) . . . . ? C180 P1 C110 C122 140.2(4) . . . . ? C180 P1 C110 C149 -43.8(5) . . . . ? C180 P1 C136 C113 -88.7(5) . . . . ? C180 P1 C136 C127 92.3(5) . . . . ? C180 C31 C21 C5 -0.7(10) . . . . ? C180 C145 C19 C5 -1.0(10) . . . . ? C184 C123 C141 C170 -3.3(9) . . . . ? C188 C131 C77 C149 -1.1(9) . . . . ? C192 C60 C81 F33 -176.0(8) . . . . ? C192 C60 C81 C49 2.2(14) . . . . ? C192 C171 C187 F35 179.8(8) . . . . ? C192 C171 C187 C49 0.9(17) . . . . ? C194 C62 C63 C169 -1.7(9) . . . . ? C194 C62 C63 F9 -169.3(8) . . . . ? C196 C92 C55 C129 2.8(8) . . . . ? C196 C41 C83 C129 3.0(11) . . . . ? C200 C66 C98 F30 -179.0(5) . . . . ? C200 C66 C98 C73 -0.7(8) . . . . ? C201 C13 C111 C156 -0.3(9) . . . . ? C51 C76 C126 C164 0.1(8) . . . . ? C103 C146 C29 C113 1.1(10) . . . . ? C53 C140 C166 C104 0.3(9) . . . . ? F17 C194 C85 C165 -170.2(8) . . . . ? C55 C92 C196 C41 -1.1(9) . . . . ? C55 C129 C83 C41 -1.4(10) . . . . ? C113 C136 C127 C103 -2.5(8) . . . . ? C115 C143 C9 C61 0.1(11) . . . . ? C29 C146 C103 C127 -1.1(9) . . . . ? C61 C102 C148 C115 0.7(7) . . . . ? C31 C180 C145 C19 1.7(9) . . . . ? C63 C62 C194 F17 170.4(7) . . . . ? C63 C62 C194 C85 -0.9(9) . . . . ? C127 C136 C113 C29 2.5(9) . . . . ? C67 C135 C17 C137 0.0 . . . . ? C135 C67 C139 C69 0.0 . . . . ? C135 C17 C137 C69 0.0 . . . . ? C17 C137 C69 C139 0.0 . . . . ? C137 C69 C139 C67 0.0 . . . . ? C139 C67 C135 C17 0.0 . . . . ? C139 C67 C135 C43 -169.3(7) . . . . ? C71 P2 C142 C75 17.7(7) . . . . ? C71 P2 C142 C79 -154.0(6) . . . . ? C71 P2 C158 C151 23.7(6) . . . . ? C71 P2 C158 C161 -157.4(6) . . . . ? C71 P2 C147 C37 73.7(8) . . . . ? C71 P2 C147 C93 -103.8(8) . . . . ? C71 C11 C47 C185 1.6(15) . . . . ? C71 C195 C197 C185 -1(2) . . . . ? C145 C180 C31 C21 -0.9(9) . . . . ? C145 C19 C5 C21 -0.5(11) . . . . ? C73 C59 C153 C200 0.7(11) . . . . ? C147 P2 C142 C75 138.8(7) . . . . ? C147 P2 C142 C79 -32.9(7) . . . . ? C147 P2 C158 C151 -97.3(6) . . . . ? C147 P2 C158 C161 81.6(7) . . . . ? C147 P2 C71 C11 179.7(6) . . . . ? C147 P2 C71 C195 0.4(8) . . . . ? C147 C37 C175 C23 2.0(14) . . . . ? C147 C93 C99 C23 -0.8(14) . . . . ? C37 C147 C93 C99 3.3(13) . . . . ? C37 C175 C23 C99 0.7(14) . . . . ? C149 C110 C122 C188 0.2(8) . . . . ? C75 C142 C79 C87 11.4(12) . . . . ? C151 C158 C161 C177 -0.3(12) . . . . ? C151 C39 C173 C177 0.5(13) . . . . ? C19 C5 C21 C31 1.4(11) . . . . ? C153 C59 C73 C98 -0.1(10) . . . . ? C39 C173 C177 C161 1.9(14) . . . . ? C79 C142 C75 C167 -10.4(12) . . . . ? C161 C158 C151 C39 2.5(10) . . . . ? C81 C60 C192 C171 -0.5(11) . . . . ? C167 C121 C87 C79 -2.8(15) . . . . ? C169 C165 C85 C194 1.5(11) . . . . ? C85 C165 C169 C63 -3.9(11) . . . . ? C171 C187 C49 C81 1(2) . . . . ? C43 C135 C17 C137 170.1(6) . . . . ? F35 C187 C49 C81 -178.2(11) . . . . ? C87 C121 C167 C75 3.4(15) . . . . ? C175 C23 C99 C93 -1.3(14) . . . . ? C11 C71 C195 C197 -0.5(14) . . . . ? C89 C179 C45 C181 0.0 . . . . ? C179 C89 C183 C91 0.0 . . . . ? C179 C45 C181 C91 0.0 . . . . ? C45 C181 C91 C183 0.0 . . . . ? C181 C91 C183 C89 0.0 . . . . ? C183 C89 C179 C45 0.0 . . . . ? C93 C147 C37 C175 -4.0(14) . . . . ? C47 C185 C197 C195 2(2) . . . . ? C189 C95 C191 C3 0.0 . . . . ? C95 C189 C97 C193 0.0 . . . . ? C95 C189 C97 C25 -179.6(8) . . . . ? C95 C191 C3 C193 0.0 . . . . ? C191 C3 C193 C97 0.0 . . . . ? C3 C193 C97 C189 0.0 . . . . ? C3 C193 C97 C25 179.6(9) . . . . ? C97 C189 C95 C191 0.0 . . . . ? C195 C71 C11 C47 -0.1(13) . . . . ? C197 C185 C47 C11 -2.6(18) . . . . ? C199 C89 C179 C45 178.6(6) . . . . ? C199 C89 C183 C91 -178.5(7) . . . . ? F9 C63 C169 C165 171.5(8) . . . . ? 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 0.119 0.317 0.341 233.0 22.2 '0.5 CH2CL2' 2 0.000 0.500 0.000 456.9 142.8 '1 CH2Cl2,1 C7H8' 3 -0.119 0.683 0.659 233.0 27.2 '0.5 CH2CL2' 4 0.500 0.000 0.500 541.0 245.1 ? 5 0.500 0.500 0.500 228.5 53.6 ?