#------------------------------------------------------------------------------ #$Date: 2025-01-23 01:09:21 +0200 (Thu, 23 Jan 2025) $ #$Revision: 297424 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573737.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_1573737 loop_ _publ_author_name 'Das, Saikat' 'Sakai, Jin' 'Nakatani, Riki' 'Kondo, Ayumu' 'Tomioka, Rina' 'Das, Subhabrata' 'Takahashi, Shuntaro' 'Kawawaki, Tokuhisa' 'Biswas, Sourav' 'Negishi, Yuichi' _publ_section_title ; Tunable structural rearrangement in Cu cluster assemblies through linker and solvent alterations ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC07730J _journal_year 2025 _chemical_formula_moiety 'C68 H72 Cu7 F6 N12 O10 S4, C4 H9 N O, 1[CF3COO], 2[C4H9NO]' _chemical_formula_sum 'C82 H99 Cu7 F9 N15 O15 S4' _chemical_formula_weight 2278.78 _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2024-10-02 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-11-05 deposited with the CCDC. 2025-01-22 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 108.171(2) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 40.186(2) _cell_length_b 17.9336(10) _cell_length_c 43.303(2) _cell_measurement_reflns_used 9320 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 21.58 _cell_measurement_theta_min 2.32 _cell_volume 29651(3) _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 2019/2 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1258 _diffrn_reflns_av_unetI/netI 0.0867 _diffrn_reflns_Laue_measured_fraction_full 0.995 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 47 _diffrn_reflns_limit_h_min -47 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_number 163726 _diffrn_reflns_point_group_measured_fraction_full 0.995 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.090 _diffrn_reflns_theta_max 25.090 _diffrn_reflns_theta_min 1.898 _exptl_absorpt_coefficient_mu 1.096 _exptl_absorpt_correction_T_max 0.7452 _exptl_absorpt_correction_T_min 0.6588 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0869 before and 0.0766 after correction. The Ratio of minimum to maximum transmission is 0.8841. The \l/2 correction factor is Not present. ; _exptl_crystal_colour Yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.021 _exptl_crystal_description block _exptl_crystal_F_000 9312 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 2.301 _refine_diff_density_min -1.104 _refine_diff_density_rms 0.092 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.080 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1027 _refine_ls_number_reflns 26252 _refine_ls_number_restraints 954 _refine_ls_restrained_S_all 1.089 _refine_ls_R_factor_all 0.1198 _refine_ls_R_factor_gt 0.0791 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+8.6547P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2368 _refine_ls_wR_factor_ref 0.2649 _reflns_Friedel_coverage 0.000 _reflns_number_gt 14537 _reflns_number_total 26252 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07730j2.cif _cod_data_source_block Cu7-tpbt _cod_depositor_comments ; The following automatic conversions were performed: data item '_exptl_crystal_colour_primary' value 'Yellow' was changed to 'yellow' in accordance with the /home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.2 last updated on 2011-04-26. Automatic conversion script Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas ; _cod_database_code 1573737 _shelx_shelxl_version_number 2019/2 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.853 _shelx_estimated_absorpt_t_min 0.853 _olex2_refinement_description ; 1. Restrained distances F3-C71 = F5-C71 = F2-C71 1.35 with sigma of 0.01 F5-F3 = F3-F2 2.2 with sigma of 0.02 F5-F2 2.2 with sigma of 0.02 2. Rigid bond restraints All non-hydrogen atoms with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 3. Uiso/Uaniso restraints and constraints All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A Uanis(O9) = Uanis(O7) 4.a Aromatic/amide H refined with riding coordinates: N1(H1), N4(H4), N7(H7), N8(H8), N10(H10), N11(H11), C7(H7A), C8(H8A), C10(H10A), C11(H11A), C19(H19), C21(H21), C22(H22), C26(H26), C28(H28), C30(H30), C32(H32), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C58(H58), C59(H59), C60(H60), C62(H62), C68(H68), C72(H72) 4.b Idealised Me refined as rotating group: C2(H2A,H2B,H2C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C31(H31A,H31B, H31C), C43(H43A,H43B,H43C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C57(H57A, H57B,H57C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C67(H67A,H67B,H67C), C70(H70A,H70B,H70C), C17(H17A,H17B,H17C), C33(H33A,H33B,H33C), C69(H69A,H69B, H69C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 1216 electrons were found in a volume of 16331\%A^3^ in 1 void per unit cell. This is consistent with the presence of 3[C4H9NO] per formula unit which account for 1152 electrons per unit cell. ; _shelx_res_file ; TITL 240411_JS_CuTUS34_90K_0m_a.res in C2/c 240411_js_cutus34_90k_0m_a.res created by SHELXL-2019/2 at 14:53:37 on 02-Oct-2024 REM Old TITL 240411_JS_CuTUS34_90K_0m in C2/c REM SHELXT solution in C2/c: R1 0.298, Rweak 0.045, Alpha 0.074 REM 0.532 for 913 systematic absences, Orientation as input REM Formula found by SHELXT: C86 Cl4 Cu7 F6 N14 O14 CELL 0.71073 40.1858 17.9336 43.3031 90 108.171 90 ZERR 8 0.0022 0.001 0.0021 0 0.002 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cu F N O S UNIT 656 792 56 72 120 120 32 DELU SIMU 0.01 0.02 2 DFIX 1.35 0.01 F3 C71 F5 C71 F2 C71 DFIX 2.2 F5 F3 F3 F2 DFIX 2.2 F5 F2 EADP O9 O7 L.S. 10 PLAN 127 SIZE 0.15 0.15 0.15 TEMP 0 CONF LIST 4 MORE -1 ABIN BOND $H fmap 2 acta OMIT -17 1 7 OMIT -15 1 1 OMIT -11 1 5 OMIT -9 1 2 OMIT -9 1 4 OMIT -9 3 3 OMIT -8 2 8 OMIT -7 1 3 OMIT -7 1 8 OMIT -6 0 4 OMIT -6 2 12 OMIT -5 1 11 OMIT -5 3 6 OMIT -4 0 4 OMIT -4 0 6 OMIT -4 0 8 OMIT -4 2 1 OMIT -4 2 7 OMIT -4 2 8 OMIT -4 2 10 OMIT -4 4 1 OMIT -3 1 4 OMIT -3 1 11 OMIT -3 1 13 OMIT -3 3 3 OMIT -3 3 6 OMIT -2 0 6 OMIT -2 2 1 OMIT -2 2 2 OMIT -2 2 6 OMIT -2 2 7 OMIT -1 1 4 OMIT -1 1 5 OMIT -1 1 9 OMIT -1 1 10 OMIT -1 1 15 OMIT -1 3 2 OMIT 0 2 1 OMIT 0 2 2 OMIT 0 2 3 OMIT 0 2 5 OMIT 0 2 6 OMIT 0 2 7 OMIT 0 2 15 OMIT 1 1 5 OMIT 1 1 10 OMIT 1 1 16 OMIT 1 3 0 OMIT 1 3 2 OMIT 2 0 6 OMIT 2 2 0 OMIT 2 2 1 OMIT 2 2 4 OMIT 3 1 3 OMIT 3 1 10 OMIT 3 3 0 OMIT 4 0 2 OMIT 4 0 4 OMIT 4 0 8 OMIT 4 0 10 OMIT 4 2 4 OMIT 5 1 3 OMIT 5 3 0 OMIT 6 0 6 OMIT 6 0 10 OMIT 6 2 1 OMIT 6 2 4 OMIT 6 2 6 OMIT 6 4 9 OMIT 7 1 3 OMIT 8 2 1 OMIT 9 1 6 REM REM REM WGHT 0.142600 8.654700 FVAR 0.04919 CU1 3 0.443025 0.654933 0.614076 11.00000 0.06651 0.05465 = 0.04916 -0.00195 0.01339 0.00901 CU2 3 0.479230 0.810886 0.616038 11.00000 0.05680 0.07867 = 0.08649 0.00035 0.03600 0.00939 CU3 3 0.550784 -0.141531 0.845379 11.00000 0.10239 0.10487 = 0.05278 0.03460 0.01456 -0.02047 CU4 3 0.859002 1.232585 0.592958 11.00000 0.06081 0.05782 = 0.05450 -0.00250 0.00953 -0.00866 CU5 3 0.916134 0.227201 0.662336 11.00000 0.06101 0.09256 = 0.07215 0.02729 0.02121 -0.00258 CU6 3 0.891199 0.405666 0.614682 11.00000 0.05390 0.05319 = 0.09511 -0.00317 0.03434 0.00276 CU7 3 0.589501 0.182640 0.441482 11.00000 0.08314 0.08415 = 0.03483 -0.00364 0.02199 -0.01102 S1 7 0.938344 0.397434 0.598392 11.00000 0.05013 0.06510 = 0.03637 0.00453 0.01607 -0.00436 S2 7 0.468379 0.736379 0.653668 11.00000 0.05227 0.06115 = 0.04688 -0.00152 0.00558 0.00782 S3 7 0.402369 0.700975 0.572522 11.00000 0.07711 0.05674 = 0.04162 -0.01273 0.00502 0.01019 S4 7 0.875781 0.307307 0.636923 11.00000 0.04919 0.06339 = 0.05934 -0.00992 0.02648 -0.00620 F1 4 0.789378 1.433641 0.508511 11.00000 0.10715 0.10077 = 0.14285 0.02142 -0.01992 0.03563 F2 4 0.871563 0.035797 0.716027 11.00000 0.21795 0.23288 = 0.29164 0.09443 -0.01522 -0.14847 F3 4 0.915126 0.054605 0.756081 11.00000 0.27654 0.26244 = 0.11523 0.08781 0.02797 -0.09504 F4 4 0.768529 1.325811 0.499335 11.00000 0.07323 0.16326 = 0.12807 0.04752 -0.04095 -0.02877 F5 4 0.927273 0.001888 0.717756 11.00000 0.38700 0.20077 = 0.26049 0.09783 0.13186 0.00832 F6 4 0.806484 1.359612 0.479112 11.00000 0.14092 0.17765 = 0.06387 0.02482 -0.00096 0.00224 O1 6 0.855426 1.368057 0.538386 11.00000 0.05318 0.06451 = 0.05036 0.00407 0.01499 0.00389 O2 6 0.742479 0.614566 0.564795 11.00000 0.05652 0.09453 = 0.17814 -0.06713 0.02456 -0.01178 O3 6 0.713891 0.986605 0.574339 11.00000 0.05546 0.06342 = 0.14243 0.03258 0.01115 0.00257 O4 6 0.818943 1.291247 0.553830 11.00000 0.05169 0.06588 = 0.06534 0.00987 0.00676 -0.00820 O6 6 0.547586 -0.035530 0.688896 11.00000 0.11207 0.05597 = 0.04530 0.00688 0.03648 -0.00327 O7 6 0.909307 0.122869 0.681192 11.00000 0.11483 0.15459 = 0.10499 0.00295 0.01339 -0.02665 O8 6 0.591606 0.081550 0.600654 11.00000 0.08193 0.09006 = 0.05658 0.02211 0.03421 0.01921 O9 6 0.914565 0.185361 0.725950 11.00000 0.11483 0.15459 = 0.10499 0.00295 0.01339 -0.02665 O10 6 0.479898 0.282555 0.669244 11.00000 0.13950 0.07289 = 0.08731 0.02859 0.07932 0.02406 O11 6 0.626568 0.701319 0.572072 11.00000 0.05333 0.06203 = 0.14826 -0.01527 0.04357 -0.00159 N1 5 0.508510 0.342296 0.638967 11.00000 0.07014 0.05295 = 0.04852 0.00500 0.02353 0.00522 AFIX 43 H1 2 0.525824 0.337438 0.631435 11.00000 -1.20000 AFIX 0 N2 5 0.577923 0.167562 0.483624 11.00000 0.07553 0.10522 = 0.04736 -0.00253 0.02496 0.00807 N4 5 0.548382 0.152664 0.568038 11.00000 0.07175 0.06382 = 0.03081 0.00436 0.02034 0.00559 AFIX 43 H4 2 0.528682 0.173402 0.566687 11.00000 -1.20000 AFIX 0 N5 5 0.864080 0.499283 0.609829 11.00000 0.05947 0.05465 = 0.12325 -0.01502 0.02385 0.00233 N6 5 0.460872 0.551493 0.620624 11.00000 0.06949 0.05594 = 0.04431 -0.00053 0.01448 0.00826 N7 5 0.626682 0.807276 0.602922 11.00000 0.05668 0.05370 = 0.11498 0.00489 0.03811 0.00582 AFIX 43 H7 2 0.639865 0.842970 0.613125 11.00000 -1.20000 AFIX 0 N8 5 0.547471 0.051159 0.727432 11.00000 0.09045 0.03836 = 0.03727 0.00357 0.01468 -0.01156 AFIX 43 H8 2 0.548763 0.098261 0.731354 11.00000 -1.20000 AFIX 0 N9 5 0.524929 0.807999 0.608984 11.00000 0.06562 0.07134 = 0.11045 0.00861 0.04635 0.01166 N10 5 0.770204 0.954190 0.602458 11.00000 0.05243 0.05388 = 0.07614 0.01206 0.01710 0.00049 AFIX 43 H10 2 0.782466 0.919563 0.614484 11.00000 -1.20000 AFIX 0 N11 5 0.788950 0.666184 0.601331 11.00000 0.05085 0.06200 = 0.13010 -0.02771 0.01358 0.00609 AFIX 43 H11 2 0.795969 0.705820 0.612672 11.00000 -1.20000 AFIX 0 N12 5 0.827327 1.145674 0.595141 11.00000 0.05638 0.06535 = 0.05453 0.00933 -0.00615 -0.01298 N13 5 0.547174 -0.080128 0.806971 11.00000 0.07835 0.07477 = 0.03780 0.01149 0.01833 -0.00915 C1 1 0.541697 0.092337 0.672892 11.00000 0.05957 0.04525 = 0.03586 0.00205 0.01686 -0.00517 C2 1 0.809787 0.358752 0.631118 11.00000 0.06190 0.13822 = 0.11634 -0.01408 0.04438 0.00413 AFIX 137 H2A 2 0.816603 0.405437 0.624061 11.00000 -1.50000 H2B 2 0.791492 0.367103 0.640633 11.00000 -1.50000 H2C 2 0.801457 0.325891 0.612823 11.00000 -1.50000 AFIX 0 C3 1 0.733777 0.729101 0.587282 11.00000 0.04397 0.06222 = 0.10239 -0.00644 0.01967 0.00649 C4 1 0.547373 0.004245 0.753355 11.00000 0.07325 0.04677 = 0.03808 0.00763 0.01748 -0.00468 C5 1 0.640844 0.757213 0.586589 11.00000 0.04874 0.05803 = 0.11279 0.00495 0.03237 0.00512 C6 1 0.545743 0.030181 0.696767 11.00000 0.07774 0.04773 = 0.03386 0.00424 0.01926 -0.00929 C7 1 0.865504 0.545972 0.633811 11.00000 0.06559 0.06614 = 0.12580 -0.02006 0.01544 0.00318 AFIX 43 H7A 2 0.883734 0.541458 0.653207 11.00000 -1.20000 AFIX 0 C8 1 0.532648 0.198876 0.625043 11.00000 0.07134 0.05055 = 0.03443 0.00739 0.01701 0.00195 AFIX 43 H8A 2 0.529067 0.234412 0.608687 11.00000 -1.20000 AFIX 0 C9 1 0.950438 0.490075 0.583575 11.00000 0.06692 0.07604 = 0.04490 0.01429 0.01777 -0.01310 C10 1 0.524116 0.156096 0.674399 11.00000 0.06914 0.05023 = 0.03446 0.00386 0.01895 -0.00453 AFIX 43 H10A 2 0.514616 0.163020 0.691217 11.00000 -1.20000 AFIX 0 C11 1 0.699501 0.716543 0.586222 11.00000 0.04588 0.05545 = 0.11045 0.00043 0.02529 0.00037 AFIX 43 H11A 2 0.690581 0.668293 0.583957 11.00000 -1.20000 AFIX 0 C12 1 0.827231 1.336153 0.536024 11.00000 0.05210 0.05602 = 0.05537 0.00365 0.00397 0.00026 C13 1 0.796970 1.363715 0.506898 11.00000 0.07134 0.09137 = 0.07915 0.01445 -0.00179 -0.00039 C14 1 0.520225 0.211120 0.650947 11.00000 0.08122 0.05213 = 0.03610 0.00800 0.02314 0.00149 C15 1 0.533251 0.666170 0.670129 11.00000 0.05293 0.11041 = 0.09014 -0.01272 0.00425 0.02045 AFIX 137 H15A 2 0.525721 0.615871 0.664281 11.00000 -1.50000 H15B 2 0.556648 0.665831 0.685017 11.00000 -1.50000 H15C 2 0.532832 0.693545 0.650960 11.00000 -1.50000 AFIX 0 C16 1 0.550200 0.134527 0.623462 11.00000 0.06512 0.05834 = 0.03629 0.00518 0.01844 -0.00199 C18 1 0.492127 0.410250 0.634028 11.00000 0.07252 0.05145 = 0.04524 -0.00317 0.02084 -0.00217 C19 1 0.840546 0.601852 0.630996 11.00000 0.06809 0.05653 = 0.12034 -0.02237 0.02041 0.00397 AFIX 43 H19 2 0.842569 0.633675 0.648445 11.00000 -1.20000 AFIX 0 C20 1 0.500777 0.281091 0.654400 11.00000 0.08828 0.05776 = 0.04382 0.01008 0.03235 0.00729 C21 1 0.838499 0.511808 0.582121 11.00000 0.07095 0.05452 = 0.11524 -0.01667 0.02264 0.00239 AFIX 43 H21 2 0.838137 0.483539 0.564014 11.00000 -1.20000 AFIX 0 C22 1 0.555039 0.080626 0.647504 11.00000 0.06128 0.05431 = 0.03373 0.01061 0.01591 0.00153 AFIX 43 H22 2 0.567169 0.036989 0.646513 11.00000 -1.20000 AFIX 0 C23 1 0.814140 0.610313 0.604018 11.00000 0.05059 0.05606 = 0.12872 -0.02254 0.02630 0.00151 C24 1 0.565965 0.120618 0.596481 11.00000 0.06810 0.06367 = 0.04500 0.00903 0.02697 0.00470 C25 1 0.983522 0.476742 0.572938 11.00000 0.09777 0.10583 = 0.08638 0.01180 0.05291 -0.02829 AFIX 137 H25A 2 0.978170 0.441308 0.555456 11.00000 -1.50000 H25B 2 1.002114 0.457731 0.590997 11.00000 -1.50000 H25C 2 0.990703 0.522959 0.565794 11.00000 -1.50000 AFIX 0 C26 1 0.467606 0.434375 0.648421 11.00000 0.07904 0.06459 = 0.04459 0.00289 0.02799 0.00598 AFIX 43 H26 2 0.461475 0.404043 0.663207 11.00000 -1.20000 AFIX 0 C27 1 0.755158 0.664791 0.583079 11.00000 0.05643 0.06313 = 0.13291 -0.02824 0.02703 0.00069 C28 1 0.551162 -0.070906 0.752894 11.00000 0.08393 0.05349 = 0.04303 0.01186 0.02425 -0.00141 AFIX 43 H28 2 0.553836 -0.094989 0.734794 11.00000 -1.20000 AFIX 0 C29 1 0.841003 0.323807 0.656078 11.00000 0.06013 0.10516 = 0.08800 -0.01564 0.04556 -0.01233 C30 1 0.544523 0.037169 0.781475 11.00000 0.09493 0.06080 = 0.03487 -0.00044 0.02107 -0.00852 AFIX 43 H30 2 0.542775 0.088667 0.782971 11.00000 -1.20000 AFIX 0 C31 1 0.380328 0.562311 0.550283 11.00000 0.13412 0.06421 = 0.08536 -0.03154 -0.01837 0.01814 AFIX 137 H31A 2 0.400794 0.545030 0.566912 11.00000 -1.50000 H31B 2 0.373704 0.526446 0.532979 11.00000 -1.50000 H31C 2 0.361483 0.568594 0.559272 11.00000 -1.50000 AFIX 0 C32 1 0.500813 0.460338 0.612877 11.00000 0.07674 0.05444 = 0.05488 0.00331 0.02968 0.00472 AFIX 43 H32 2 0.517380 0.447325 0.602879 11.00000 -1.20000 AFIX 0 C34 1 0.559458 0.155204 0.540225 11.00000 0.06330 0.06631 = 0.03843 0.00232 0.02022 -0.00004 C35 1 0.908975 0.127736 0.708938 11.00000 0.11874 0.16322 = 0.06324 0.01275 0.02577 -0.05524 C36 1 0.592625 0.142736 0.540511 11.00000 0.06613 0.07630 = 0.04458 0.00499 0.02063 -0.00381 AFIX 43 H36 2 0.609857 0.130640 0.559826 11.00000 -1.20000 AFIX 0 C37 1 0.839697 1.091108 0.616196 11.00000 0.06299 0.06520 = 0.06855 0.00685 -0.01066 -0.01448 AFIX 43 H37 2 0.862692 1.095700 0.629672 11.00000 -1.20000 AFIX 0 C38 1 0.550910 -0.111510 0.780938 11.00000 0.07659 0.05382 = 0.04836 0.01945 0.02353 0.00333 AFIX 43 H38 2 0.553530 -0.163025 0.780833 11.00000 -1.20000 AFIX 0 C39 1 0.821867 1.028696 0.619992 11.00000 0.05584 0.05609 = 0.05564 0.00807 -0.00728 -0.00257 AFIX 43 H39 2 0.832361 0.993146 0.635633 11.00000 -1.20000 AFIX 0 C40 1 0.600810 0.148047 0.511960 11.00000 0.07099 0.09724 = 0.04357 0.00537 0.02604 -0.00500 AFIX 43 H40 2 0.623642 0.137377 0.512534 11.00000 -1.20000 AFIX 0 C41 1 0.813009 0.563381 0.578857 11.00000 0.06617 0.06064 = 0.11285 -0.01517 0.03092 0.00656 AFIX 43 H41 2 0.794709 0.566853 0.559461 11.00000 -1.20000 AFIX 0 C42 1 0.544352 -0.006999 0.806377 11.00000 0.08872 0.06380 = 0.03395 0.00338 0.01081 -0.00638 AFIX 43 H42 2 0.542038 0.016018 0.824844 11.00000 -1.20000 AFIX 0 C43 1 0.919662 0.514538 0.556121 11.00000 0.10519 0.07036 = 0.05362 0.01491 0.00463 -0.02305 AFIX 137 H43A 2 0.899138 0.514686 0.562987 11.00000 -1.50000 H43B 2 0.916268 0.480814 0.538184 11.00000 -1.50000 H43C 2 0.923743 0.563882 0.549496 11.00000 -1.50000 AFIX 0 C44 1 0.794525 1.136398 0.576100 11.00000 0.05609 0.05521 = 0.05556 0.01397 0.00462 -0.00073 AFIX 43 H44 2 0.785093 1.172871 0.560567 11.00000 -1.20000 AFIX 0 C45 1 0.550472 0.854063 0.626033 11.00000 0.07071 0.06729 = 0.11575 -0.00069 0.04216 0.01501 AFIX 43 H45 2 0.545289 0.888398 0.639965 11.00000 -1.20000 AFIX 0 C46 1 0.452382 0.503862 0.640587 11.00000 0.07740 0.06626 = 0.04241 -0.00148 0.02069 0.01283 AFIX 43 H46 2 0.435286 0.518143 0.649747 11.00000 -1.20000 AFIX 0 C47 1 0.583417 0.852870 0.623893 11.00000 0.06102 0.05830 = 0.10823 0.00098 0.03663 0.00497 AFIX 43 H47 2 0.600016 0.886109 0.636283 11.00000 -1.20000 AFIX 0 C48 1 0.508127 0.704010 0.686603 11.00000 0.06689 0.06488 = 0.05714 -0.00393 0.00058 0.01028 C49 1 0.747000 0.801436 0.590627 11.00000 0.04460 0.06317 = 0.08687 -0.00549 0.01908 -0.00088 AFIX 43 H49 2 0.770404 0.809944 0.592607 11.00000 -1.20000 AFIX 0 C50 1 0.484936 0.527678 0.607120 11.00000 0.07968 0.04898 = 0.06193 0.00577 0.02463 -0.00466 AFIX 43 H50 2 0.491051 0.559688 0.592876 11.00000 -1.20000 AFIX 0 C51 1 0.959239 0.542824 0.611713 11.00000 0.09117 0.07425 = 0.05291 0.00724 0.01389 -0.03407 AFIX 137 H51A 2 0.965812 0.590204 0.605078 11.00000 -1.50000 H51B 2 0.978366 0.523074 0.629088 11.00000 -1.50000 H51C 2 0.939191 0.549061 0.619037 11.00000 -1.50000 AFIX 0 C52 1 0.735822 0.939318 0.587925 11.00000 0.05041 0.06232 = 0.08971 0.01111 0.01349 -0.00152 C53 1 0.495796 0.646195 0.706818 11.00000 0.09339 0.08155 = 0.05108 0.00643 -0.00881 -0.00013 AFIX 137 H53A 2 0.479552 0.669091 0.716132 11.00000 -1.50000 H53B 2 0.515605 0.627775 0.723873 11.00000 -1.50000 H53C 2 0.484520 0.605569 0.693088 11.00000 -1.50000 AFIX 0 C54 1 0.725309 0.859708 0.590973 11.00000 0.05056 0.05769 = 0.08968 0.00411 0.01970 -0.00147 C55 1 0.388251 0.636521 0.537115 11.00000 0.10426 0.07267 = 0.05360 -0.02313 -0.00506 0.01648 C56 1 0.787792 1.019817 0.599947 11.00000 0.05517 0.05203 = 0.06120 0.00276 0.01109 -0.00602 C57 1 0.355961 0.667347 0.513138 11.00000 0.12047 0.08626 = 0.05053 -0.02641 -0.00478 0.00722 AFIX 137 H57A 2 0.338310 0.674600 0.523529 11.00000 -1.50000 H57B 2 0.347509 0.633040 0.495392 11.00000 -1.50000 H57C 2 0.361292 0.714229 0.505068 11.00000 -1.50000 AFIX 0 C58 1 0.534681 0.175337 0.511031 11.00000 0.07158 0.09708 = 0.03302 0.00528 0.02400 0.00954 AFIX 43 H58 2 0.511470 0.184099 0.509718 11.00000 -1.20000 AFIX 0 C59 1 0.545816 0.181766 0.484253 11.00000 0.07382 0.11811 = 0.03498 0.00114 0.01595 0.00561 AFIX 43 H59 2 0.529476 0.197376 0.464969 11.00000 -1.20000 AFIX 0 C60 1 0.534045 0.758874 0.590302 11.00000 0.06046 0.05950 = 0.10684 0.00673 0.03915 0.00765 AFIX 43 H60 2 0.517171 0.724898 0.578945 11.00000 -1.20000 AFIX 0 C61 1 0.854957 0.376681 0.684461 11.00000 0.09393 0.13034 = 0.08128 -0.02418 0.05594 0.00447 AFIX 137 H61A 2 0.878268 0.362048 0.696889 11.00000 -1.50000 H61B 2 0.840087 0.375019 0.698021 11.00000 -1.50000 H61C 2 0.855359 0.426489 0.676462 11.00000 -1.50000 AFIX 0 C62 1 0.773412 1.076744 0.577640 11.00000 0.04481 0.06185 = 0.05796 0.00800 -0.00109 -0.00505 AFIX 43 H62 2 0.750297 1.074411 0.564249 11.00000 -1.20000 AFIX 0 C63 1 0.418162 0.629071 0.523033 11.00000 0.13151 0.11538 = 0.08478 -0.06396 0.00890 0.03163 AFIX 137 H63A 2 0.428538 0.677114 0.522586 11.00000 -1.50000 H63B 2 0.409448 0.609687 0.501328 11.00000 -1.50000 H63C 2 0.435468 0.595686 0.536256 11.00000 -1.50000 AFIX 0 C64 1 0.678774 0.775388 0.588520 11.00000 0.04522 0.05729 = 0.10459 0.00188 0.02748 0.00320 C66 1 0.592562 0.804478 0.604172 11.00000 0.06008 0.05637 = 0.10243 0.00912 0.03949 0.01217 C67 1 0.830753 0.248618 0.665832 11.00000 0.09787 0.12886 = 0.14000 0.01959 0.08236 -0.01003 AFIX 137 H67A 2 0.824041 0.216361 0.647217 11.00000 -1.50000 H67B 2 0.811414 0.254385 0.674201 11.00000 -1.50000 H67C 2 0.850279 0.227250 0.682288 11.00000 -1.50000 AFIX 0 C68 1 0.566465 0.754501 0.586508 11.00000 0.05689 0.05417 = 0.11160 0.01043 0.04086 0.00893 AFIX 43 H68 2 0.571215 0.719442 0.572622 11.00000 -1.20000 AFIX 0 C70 1 0.525119 0.770283 0.706646 11.00000 0.06932 0.06767 = 0.08581 -0.01360 -0.01604 0.01049 AFIX 137 H70A 2 0.530541 0.807044 0.692825 11.00000 -1.50000 H70B 2 0.546286 0.754818 0.722878 11.00000 -1.50000 H70C 2 0.509376 0.791286 0.717028 11.00000 -1.50000 AFIX 0 C71 1 0.905505 0.055157 0.724013 11.00000 0.19430 0.18911 = 0.14347 0.05588 0.01570 -0.07435 C72 1 0.690755 0.847285 0.590890 11.00000 0.04385 0.05939 = 0.09795 0.00881 0.02598 0.00767 AFIX 43 H72 2 0.676400 0.886879 0.592407 11.00000 -1.20000 AFIX 0 O5 6 0.558164 0.823061 0.508606 11.00000 0.12692 0.15268 = 0.07672 0.00054 0.01629 0.00469 N3 5 0.610497 0.886235 0.518814 11.00000 0.13151 0.18400 = 0.11336 0.03827 -0.00820 -0.01577 C17 1 0.620157 0.815885 0.500529 11.00000 0.15804 0.19701 = 0.14663 0.04214 0.02119 0.03092 AFIX 137 H17A 2 0.637586 0.786236 0.515798 11.00000 -1.50000 H17B 2 0.629136 0.832868 0.483652 11.00000 -1.50000 H17C 2 0.599543 0.786351 0.491170 11.00000 -1.50000 AFIX 0 C33 1 0.560471 0.941572 0.537731 11.00000 0.17281 0.12647 = 0.08169 0.01252 -0.00217 -0.01845 AFIX 137 H33A 2 0.547480 0.975742 0.521322 11.00000 -1.50000 H33B 2 0.577899 0.968422 0.554250 11.00000 -1.50000 H33C 2 0.544827 0.916995 0.547260 11.00000 -1.50000 AFIX 0 C65 1 0.579361 0.880157 0.521484 11.00000 0.13122 0.17020 = 0.08255 0.04021 0.00590 -0.01033 C69 1 0.630392 0.951055 0.528930 11.00000 0.15353 0.18236 = 0.15670 0.04096 -0.05033 -0.04164 AFIX 137 H69A 2 0.654807 0.938359 0.536608 11.00000 -1.50000 H69B 2 0.623804 0.974237 0.546143 11.00000 -1.50000 H69C 2 0.626192 0.984974 0.510968 11.00000 -1.50000 AFIX 0 HKLF 4 REM 240411_JS_CuTUS34_90K_0m_a.res in C2/c REM wR2 = 0.2649, GooF = S = 1.080, Restrained GooF = 1.089 for all data REM R1 = 0.0791 for 14537 Fo > 4sig(Fo) and 0.1198 for all 26252 data REM 1027 parameters refined using 954 restraints END WGHT 0.1427 8.5845 REM Highest difference peak 2.301, deepest hole -1.104, 1-sigma level 0.092 Q1 1 0.5724 -0.1120 0.8553 11.00000 0.05 2.30 Q2 1 0.8791 0.3960 0.5892 11.00000 0.05 2.21 Q3 1 0.9093 0.1946 0.7037 11.00000 0.05 1.26 Q4 1 0.9036 0.0705 0.6849 11.00000 0.05 1.10 Q5 1 0.9023 0.1307 0.7547 11.00000 0.05 1.00 Q6 1 0.5701 0.2143 0.4394 11.00000 0.05 0.82 Q7 1 0.4604 0.7668 0.5920 11.00000 0.05 0.76 Q8 1 0.8899 0.0977 0.7354 11.00000 0.05 0.76 Q9 1 0.5585 -0.1866 0.8374 11.00000 0.05 0.75 Q10 1 0.8984 0.2572 0.6594 11.00000 0.05 0.64 Q11 1 0.9281 0.2377 0.6785 11.00000 0.05 0.59 Q12 1 0.9242 0.0358 0.7488 11.00000 0.05 0.57 Q13 1 0.6080 0.2070 0.4457 11.00000 0.05 0.50 Q14 1 0.5914 0.1665 0.4444 11.00000 0.05 0.48 Q15 1 0.8401 1.2431 0.5921 11.00000 0.05 0.46 Q16 1 0.5424 -0.1256 0.8432 11.00000 0.05 0.46 Q17 1 0.3816 0.6960 0.5742 11.00000 0.05 0.44 Q18 1 0.9102 0.1923 0.6603 11.00000 0.05 0.44 Q19 1 0.8099 0.5770 0.5664 11.00000 0.05 0.42 Q20 1 0.9204 0.2252 0.6552 11.00000 0.05 0.39 Q21 1 0.5513 -0.0898 0.7615 11.00000 0.05 0.37 Q22 1 0.4782 0.6020 0.6998 11.00000 0.05 0.37 Q23 1 0.4777 0.8108 0.6363 11.00000 0.05 0.37 Q24 1 0.3675 0.4973 0.5515 11.00000 0.05 0.36 Q25 1 0.8079 0.6009 0.5876 11.00000 0.05 0.36 Q26 1 0.5779 0.0906 0.6522 11.00000 0.05 0.35 Q27 1 0.5915 0.9302 0.5383 11.00000 0.05 0.35 Q28 1 1.0108 0.5731 0.5872 11.00000 0.05 0.34 Q29 1 0.7405 0.5945 0.5879 11.00000 0.05 0.34 Q30 1 0.5593 0.1959 0.5161 11.00000 0.05 0.33 Q31 1 0.9234 0.1615 0.7353 11.00000 0.05 0.33 Q32 1 0.5005 0.7764 0.5936 11.00000 0.05 0.33 Q33 1 0.3604 0.5352 0.5484 11.00000 0.05 0.33 Q34 1 0.5184 0.7299 0.7288 11.00000 0.05 0.32 Q35 1 0.8698 0.3322 0.7029 11.00000 0.05 0.32 Q36 1 0.6072 0.9486 0.5402 11.00000 0.05 0.32 Q37 1 0.6400 0.8288 0.5649 11.00000 0.05 0.31 Q38 1 0.3796 0.7381 0.5669 11.00000 0.05 0.31 Q39 1 0.7821 1.3437 0.4781 11.00000 0.05 0.31 Q40 1 0.4089 0.5246 0.5833 11.00000 0.05 0.31 Q41 1 0.8593 0.0877 0.7170 11.00000 0.05 0.31 Q42 1 0.9093 0.4228 0.5863 11.00000 0.05 0.31 Q43 1 0.4811 0.6852 0.5766 11.00000 0.05 0.31 Q44 1 0.4990 0.5060 0.6616 11.00000 0.05 0.31 Q45 1 0.9461 0.4774 0.5553 11.00000 0.05 0.30 Q46 1 0.8386 1.0266 0.6676 11.00000 0.05 0.30 Q47 1 0.4420 0.6936 0.6420 11.00000 0.05 0.30 Q48 1 0.4219 0.6426 0.6033 11.00000 0.05 0.30 Q49 1 0.8038 1.4099 0.4894 11.00000 0.05 0.30 Q50 1 0.5709 0.0498 0.7918 11.00000 0.05 0.30 Q51 1 0.4899 0.6445 0.5919 11.00000 0.05 0.30 Q52 1 0.4970 0.7711 0.7248 11.00000 0.05 0.30 Q53 1 0.4206 0.6688 0.6072 11.00000 0.05 0.29 Q54 1 0.7098 0.8567 0.5855 11.00000 0.05 0.29 Q55 1 0.5098 -0.0970 0.8212 11.00000 0.05 0.29 Q56 1 0.6419 0.8437 0.6312 11.00000 0.05 0.29 Q57 1 0.9202 0.3887 0.5938 11.00000 0.05 0.29 Q58 1 0.7861 1.4585 0.5072 11.00000 0.05 0.29 Q59 1 0.5272 0.0301 0.7989 11.00000 0.05 0.29 Q60 1 0.7713 1.4000 0.5229 11.00000 0.05 0.29 Q61 1 0.5875 0.2541 0.4591 11.00000 0.05 0.29 Q62 1 0.5908 0.7879 0.5551 11.00000 0.05 0.29 Q63 1 0.9031 0.4114 0.5537 11.00000 0.05 0.29 Q64 1 0.7890 1.3327 0.4831 11.00000 0.05 0.29 Q65 1 0.9530 0.0416 0.7391 11.00000 0.05 0.28 Q66 1 0.5911 0.1426 0.6192 11.00000 0.05 0.28 Q67 1 0.8191 1.0481 0.6548 11.00000 0.05 0.28 Q68 1 0.8960 -0.0027 0.6982 11.00000 0.05 0.28 Q69 1 0.4532 0.6699 0.6194 11.00000 0.05 0.27 Q70 1 0.5568 0.7639 0.5349 11.00000 0.05 0.27 Q71 1 0.7872 0.5391 0.5722 11.00000 0.05 0.27 Q72 1 0.4385 0.5780 0.6032 11.00000 0.05 0.27 Q73 1 0.9111 0.2994 0.6472 11.00000 0.05 0.27 Q74 1 0.5235 0.6250 0.7392 11.00000 0.05 0.27 Q75 1 0.7667 1.2473 0.5729 11.00000 0.05 0.27 Q76 1 0.9425 0.5419 0.5307 11.00000 0.05 0.27 Q77 1 0.9212 0.1361 0.6824 11.00000 0.05 0.27 Q78 1 0.5629 0.1208 0.6048 11.00000 0.05 0.27 Q79 1 0.5291 -0.0781 0.8176 11.00000 0.05 0.27 Q80 1 0.4517 0.7589 0.6190 11.00000 0.05 0.26 Q81 1 0.7506 0.9610 0.6020 11.00000 0.05 0.26 Q82 1 0.4101 0.5534 0.5651 11.00000 0.05 0.26 Q83 1 0.8407 0.5700 0.6484 11.00000 0.05 0.26 Q84 1 0.4616 0.8145 0.6309 11.00000 0.05 0.26 Q85 1 0.4004 0.5835 0.5159 11.00000 0.05 0.26 Q86 1 0.8635 0.5204 0.5806 11.00000 0.05 0.26 Q87 1 0.7606 1.4085 0.5010 11.00000 0.05 0.26 Q88 1 0.4575 0.7434 0.7000 11.00000 0.05 0.26 Q89 1 0.5415 0.2144 0.6565 11.00000 0.05 0.26 Q90 1 0.8290 1.0954 0.5936 11.00000 0.05 0.26 Q91 1 0.4641 0.8553 0.6072 11.00000 0.05 0.26 Q92 1 0.8786 1.3412 0.5459 11.00000 0.05 0.26 Q93 1 0.9207 0.4024 0.5661 11.00000 0.05 0.26 Q94 1 0.9258 0.3879 0.5711 11.00000 0.05 0.26 Q95 1 0.9269 0.5314 0.5532 11.00000 0.05 0.26 Q96 1 0.4884 0.7395 0.6899 11.00000 0.05 0.26 Q97 1 0.8918 0.5347 0.5644 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2 -11.2310 -0.4928 41 3 3 -2.2826 0.2974 41 3 4 -1.8435 -0.4292 41 3 5 -1.8100 0.1394 41 3 6 2.5116 -0.2056 41 3 7 -2.9693 -1.1838 41 3 8 -9.2441 -0.2180 41 3 9 3.7245 0.4820 41 3 10 -13.2747 1.0152 41 5 0 -1.7225 0.0160 41 5 1 -16.0470 -0.1285 41 5 2 -16.9961 0.2800 41 5 3 13.5951 -0.0782 41 5 4 1.7326 -0.0412 41 5 5 -10.4207 0.0171 41 5 6 -18.9076 -0.0444 41 5 7 1.7713 0.8120 41 5 8 15.7229 0.7144 41 7 0 -3.9659 0.2552 41 7 1 -3.1211 0.0384 41 7 2 2.0422 0.3317 41 7 3 2.6023 -0.2557 41 7 4 -5.5825 -0.5876 41 7 5 -4.2619 0.0174 41 9 0 3.8535 -0.0315 41 9 1 -18.1295 -0.0545 42 0 0 -11.2660 0.7636 42 0 2 -3.4882 0.7219 42 0 4 14.6936 -0.1429 42 0 6 -8.3728 0.8205 42 0 8 -4.2899 -0.0687 42 2 0 -8.6125 0.0452 42 2 1 20.7824 -0.6956 42 2 2 6.8263 0.0341 42 2 3 -7.6621 0.3224 42 2 4 9.2762 -0.4679 42 2 5 15.9817 -0.3109 42 2 6 -5.2974 -0.2785 42 2 7 -5.6861 0.3339 42 2 8 -18.3730 1.0192 42 2 9 2.2200 0.5693 42 4 0 19.4177 -0.2554 42 4 1 4.6197 -0.3630 42 4 2 -4.5639 0.1968 42 4 3 -5.6318 -0.2069 42 4 4 -1.1951 -0.1404 42 4 5 -7.7085 1.0455 42 4 6 2.4118 0.6109 42 4 7 10.8680 0.6203 42 6 0 -10.1679 -0.1538 42 6 1 1.4530 0.5419 42 6 2 -11.4445 -0.0651 42 6 3 11.2645 -0.0389 42 6 4 -11.1621 0.4186 42 6 5 -18.3738 -0.0492 42 8 0 0.0616 -0.1486 43 1 0 -12.8310 0.6045 43 1 1 0.2615 0.0242 43 1 2 -14.2441 -0.5178 43 1 3 5.0428 -0.3267 43 1 4 15.6630 -0.8883 43 1 5 -2.3577 0.3343 43 1 6 -24.1261 0.9205 43 1 7 14.3147 0.4948 43 3 0 13.5082 -0.1832 43 3 1 11.6838 -0.2984 43 3 2 13.1656 0.0646 43 3 3 1.0208 0.6744 43 3 4 -0.9993 1.3736 43 3 5 7.9690 1.4978 43 3 6 -14.4831 -0.7139 43 5 0 9.7733 0.2606 43 5 1 17.9822 -0.4043 43 5 2 2.6062 0.5854 43 5 3 3.9499 -0.0798 43 5 4 0.9060 -0.5196 43 7 0 -14.8528 0.6011 44 0 0 6.6872 -1.2506 44 0 2 8.5608 1.8943 44 0 4 -19.9205 -0.9471 44 2 0 9.9382 -0.3681 44 2 1 -2.3694 0.4222 44 2 2 3.4544 0.1808 44 2 3 21.3116 0.5088 44 2 4 -6.9524 0.5540 44 4 0 -9.4271 0.2806 44 4 1 -2.9509 -0.6811 44 4 2 3.9932 -0.4757 45 1 0 12.7245 1.4058 45 1 1 -0.7090 -0.1552 45 3 0 6.6087 -1.4175 0 0 0 0.0 0.0 ; _shelx_fab_checksum 34183 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.44302(2) 0.65493(5) 0.61408(2) 0.0578(2) Uani 1 1 d . U . . . Cu2 Cu 0.47923(2) 0.81089(5) 0.61604(2) 0.0708(3) Uani 1 1 d . U . . . Cu3 Cu 0.55078(3) -0.14153(6) 0.84538(2) 0.0889(4) Uani 1 1 d . U . . . Cu4 Cu 0.85900(2) 1.23258(5) 0.59296(2) 0.0597(2) Uani 1 1 d . U . . . Cu5 Cu 0.91613(2) 0.22720(6) 0.66234(2) 0.0751(3) Uani 1 1 d . U . . . Cu6 Cu 0.89120(2) 0.40567(5) 0.61468(2) 0.0648(3) Uani 1 1 d . U . . . Cu7 Cu 0.58950(2) 0.18264(5) 0.44148(2) 0.0665(3) Uani 1 1 d . U . . . S1 S 0.93834(4) 0.39743(9) 0.59839(3) 0.0499(4) Uani 1 1 d . U . . . S2 S 0.46838(4) 0.73638(10) 0.65367(4) 0.0557(4) Uani 1 1 d . U . . . S3 S 0.40237(5) 0.70098(10) 0.57252(4) 0.0616(5) Uani 1 1 d . U . . . S4 S 0.87578(4) 0.30731(10) 0.63692(4) 0.0551(4) Uani 1 1 d . U . . . F1 F 0.78938(15) 1.4336(3) 0.50851(15) 0.130(2) Uani 1 1 d . U . . . F2 F 0.8716(2) 0.0358(6) 0.7160(3) 0.269(5) Uani 1 1 d D U . . . F3 F 0.9151(3) 0.0546(5) 0.75608(17) 0.226(4) Uani 1 1 d D U . . . F4 F 0.76853(14) 1.3258(4) 0.49933(15) 0.138(2) Uani 1 1 d . U . . . F5 F 0.9273(4) 0.0019(6) 0.7178(3) 0.276(5) Uani 1 1 d D U . . . F6 F 0.80648(17) 1.3596(4) 0.47911(12) 0.135(2) Uani 1 1 d . U . . . O1 O 0.85543(11) 1.3681(3) 0.53839(10) 0.0563(11) Uani 1 1 d . U . . . O2 O 0.74248(14) 0.6146(4) 0.56479(18) 0.113(2) Uani 1 1 d . U . . . O3 O 0.71389(13) 0.9866(3) 0.57434(16) 0.0916(18) Uani 1 1 d . U . . . O4 O 0.81894(11) 1.2912(3) 0.55383(11) 0.0636(12) Uani 1 1 d . U . . . O6 O 0.54759(14) -0.0355(3) 0.68890(10) 0.0684(13) Uani 1 1 d . U . . . O7 O 0.9093(2) 0.1229(5) 0.68119(18) 0.1296(17) Uani 1 1 d . U . . . O8 O 0.59161(14) 0.0815(3) 0.60065(11) 0.0733(14) Uani 1 1 d . U . . . O9 O 0.9146(2) 0.1854(5) 0.72595(18) 0.1296(17) Uani 1 1 d . U . . . O10 O 0.47990(17) 0.2826(3) 0.66924(13) 0.0898(17) Uani 1 1 d . U . . . O11 O 0.62657(13) 0.7013(3) 0.57207(16) 0.0851(16) Uani 1 1 d . U . . . N1 N 0.50851(15) 0.3423(3) 0.63897(12) 0.0560(12) Uani 1 1 d . U . . . H1 H 0.525824 0.337438 0.631435 0.067 Uiso 1 1 calc R U . . . N2 N 0.57792(17) 0.1676(4) 0.48362(13) 0.0747(16) Uani 1 1 d . U . . . N4 N 0.54838(14) 0.1527(3) 0.56804(10) 0.0545(12) Uani 1 1 d . U . . . H4 H 0.528682 0.173402 0.566687 0.065 Uiso 1 1 calc R U . . . N5 N 0.86408(16) 0.4993(3) 0.60983(19) 0.0802(16) Uani 1 1 d . U . . . N6 N 0.46087(15) 0.5515(3) 0.62062(12) 0.0573(12) Uani 1 1 d . U . . . N7 N 0.62668(15) 0.8073(3) 0.60292(17) 0.0725(15) Uani 1 1 d . U . . . H7 H 0.639865 0.842970 0.613125 0.087 Uiso 1 1 calc R U . . . N8 N 0.54747(15) 0.0512(3) 0.72743(11) 0.0566(13) Uani 1 1 d . U . . . H8 H 0.548763 0.098261 0.731354 0.068 Uiso 1 1 calc R U . . . N9 N 0.52493(17) 0.8080(4) 0.60898(18) 0.0781(15) Uani 1 1 d . U . . . N10 N 0.77020(14) 0.9542(3) 0.60246(14) 0.0615(13) Uani 1 1 d . U . . . H10 H 0.782466 0.919563 0.614484 0.074 Uiso 1 1 calc R U . . . N11 N 0.78895(15) 0.6662(4) 0.60133(18) 0.0844(18) Uani 1 1 d . U . . . H11 H 0.795969 0.705820 0.612672 0.101 Uiso 1 1 calc R U . . . N12 N 0.82733(14) 1.1457(3) 0.59514(13) 0.0641(14) Uani 1 1 d . U . . . N13 N 0.54717(16) -0.0801(3) 0.80697(12) 0.0636(13) Uani 1 1 d . U . . . C1 C 0.54170(16) 0.0923(3) 0.67289(13) 0.0464(12) Uani 1 1 d . U . . . C2 C 0.8098(2) 0.3588(6) 0.6311(2) 0.102(3) Uani 1 1 d . U . . . H2A H 0.816603 0.405437 0.624061 0.152 Uiso 1 1 calc R U . . . H2B H 0.791492 0.367103 0.640633 0.152 Uiso 1 1 calc R U . . . H2C H 0.801457 0.325891 0.612823 0.152 Uiso 1 1 calc R U . . . C3 C 0.73378(17) 0.7291(4) 0.5873(2) 0.0703(17) Uani 1 1 d . U . . . C4 C 0.54737(18) 0.0042(3) 0.75336(13) 0.0527(14) Uani 1 1 d . U . . . C5 C 0.64084(19) 0.7572(4) 0.5866(2) 0.0715(17) Uani 1 1 d . U . . . C6 C 0.54574(18) 0.0302(4) 0.69677(13) 0.0527(14) Uani 1 1 d . U . . . C7 C 0.8655(2) 0.5460(5) 0.6338(2) 0.089(2) Uani 1 1 d . U . . . H7A H 0.883734 0.541458 0.653207 0.107 Uiso 1 1 calc R U . . . C8 C 0.53265(17) 0.1989(3) 0.62504(14) 0.0520(14) Uani 1 1 d . U . . . H8A H 0.529067 0.234412 0.608687 0.062 Uiso 1 1 calc R U . . . C9 C 0.95044(18) 0.4901(4) 0.58358(15) 0.0625(16) Uani 1 1 d . U . . . C10 C 0.52412(17) 0.1561(3) 0.67440(13) 0.0506(14) Uani 1 1 d . U . . . H10A H 0.514616 0.163020 0.691217 0.061 Uiso 1 1 calc R U . . . C11 C 0.69950(17) 0.7165(4) 0.5862(2) 0.0704(17) Uani 1 1 d . U . . . H11A H 0.690581 0.668293 0.583957 0.084 Uiso 1 1 calc R U . . . C12 C 0.82723(18) 1.3362(4) 0.53602(16) 0.0574(15) Uani 1 1 d . U . . . C13 C 0.7970(2) 1.3637(5) 0.5069(2) 0.086(2) Uani 1 1 d . U . . . C14 C 0.52023(18) 0.2111(4) 0.65095(14) 0.0554(14) Uani 1 1 d . U . . . C15 C 0.5333(2) 0.6662(5) 0.6701(2) 0.089(2) Uani 1 1 d . U . . . H15A H 0.525721 0.615871 0.664281 0.133 Uiso 1 1 calc R U . . . H15B H 0.556648 0.665831 0.685017 0.133 Uiso 1 1 calc R U . . . H15C H 0.532832 0.693545 0.650960 0.133 Uiso 1 1 calc R U . . . C16 C 0.55020(17) 0.1345(4) 0.62346(13) 0.0526(13) Uani 1 1 d . U . . . C18 C 0.49213(18) 0.4103(4) 0.63403(15) 0.0558(14) Uani 1 1 d . U . . . C19 C 0.8405(2) 0.6019(4) 0.6310(2) 0.084(2) Uani 1 1 d . U . . . H19 H 0.842569 0.633675 0.648445 0.100 Uiso 1 1 calc R U . . . C20 C 0.5008(2) 0.2811(4) 0.65440(15) 0.0606(15) Uani 1 1 d . U . . . C21 C 0.8385(2) 0.5118(4) 0.5821(2) 0.082(2) Uani 1 1 d . U . . . H21 H 0.838137 0.483539 0.564014 0.098 Uiso 1 1 calc R U . . . C22 C 0.55504(16) 0.0806(3) 0.64750(13) 0.0495(13) Uani 1 1 d . U . . . H22 H 0.567169 0.036989 0.646513 0.059 Uiso 1 1 calc R U . . . C23 C 0.81414(19) 0.6103(4) 0.6040(2) 0.0788(19) Uani 1 1 d . U . . . C24 C 0.56597(19) 0.1206(4) 0.59648(15) 0.0568(14) Uani 1 1 d . U . . . C25 C 0.9835(2) 0.4767(5) 0.5729(2) 0.091(2) Uani 1 1 d . U . . . H25A H 0.978170 0.441308 0.555456 0.137 Uiso 1 1 calc R U . . . H25B H 1.002114 0.457731 0.590997 0.137 Uiso 1 1 calc R U . . . H25C H 0.990703 0.522959 0.565794 0.137 Uiso 1 1 calc R U . . . C26 C 0.46761(19) 0.4344(4) 0.64842(15) 0.0607(15) Uani 1 1 d . U . . . H26 H 0.461475 0.404043 0.663207 0.073 Uiso 1 1 calc R U . . . C27 C 0.7552(2) 0.6648(5) 0.5831(2) 0.085(2) Uani 1 1 d . U . . . C28 C 0.55116(19) -0.0709(4) 0.75289(15) 0.0591(15) Uani 1 1 d . U . . . H28 H 0.553836 -0.094989 0.734794 0.071 Uiso 1 1 calc R U . . . C29 C 0.8410(2) 0.3238(5) 0.6561(2) 0.0793(18) Uani 1 1 d . U . . . C30 C 0.5445(2) 0.0372(4) 0.78148(14) 0.0633(16) Uani 1 1 d . U . . . H30 H 0.542775 0.088667 0.782971 0.076 Uiso 1 1 calc R U . . . C31 C 0.3803(3) 0.5623(5) 0.5503(2) 0.107(3) Uani 1 1 d . U . . . H31A H 0.400794 0.545030 0.566912 0.160 Uiso 1 1 calc R U . . . H31B H 0.373704 0.526446 0.532979 0.160 Uiso 1 1 calc R U . . . H31C H 0.361483 0.568594 0.559272 0.160 Uiso 1 1 calc R U . . . C32 C 0.50081(19) 0.4603(4) 0.61288(15) 0.0599(15) Uani 1 1 d . U . . . H32 H 0.517380 0.447325 0.602879 0.072 Uiso 1 1 calc R U . . . C34 C 0.55946(18) 0.1552(4) 0.54022(14) 0.0550(14) Uani 1 1 d . U . . . C35 C 0.9090(3) 0.1277(8) 0.7089(2) 0.116(3) Uani 1 1 d . U . . . C36 C 0.59263(19) 0.1427(4) 0.54051(15) 0.0616(16) Uani 1 1 d . U . . . H36 H 0.609857 0.130640 0.559826 0.074 Uiso 1 1 calc R U . . . C37 C 0.8397(2) 1.0911(4) 0.61620(18) 0.0728(19) Uani 1 1 d . U . . . H37 H 0.862692 1.095700 0.629672 0.087 Uiso 1 1 calc R U . . . C38 C 0.55091(18) -0.1115(4) 0.78094(15) 0.0587(15) Uani 1 1 d . U . . . H38 H 0.553530 -0.163025 0.780833 0.070 Uiso 1 1 calc R U . . . C39 C 0.82187(17) 1.0287(4) 0.61999(16) 0.0615(16) Uani 1 1 d . U . . . H39 H 0.832361 0.993146 0.635633 0.074 Uiso 1 1 calc R U . . . C40 C 0.6008(2) 0.1480(4) 0.51196(15) 0.0687(17) Uani 1 1 d . U . . . H40 H 0.623642 0.137377 0.512534 0.082 Uiso 1 1 calc R U . . . C41 C 0.8130(2) 0.5634(4) 0.5789(2) 0.0792(19) Uani 1 1 d . U . . . H41 H 0.794709 0.566853 0.559461 0.095 Uiso 1 1 calc R U . . . C42 C 0.54435(19) -0.0070(4) 0.80638(14) 0.0641(16) Uani 1 1 d . U . . . H42 H 0.542038 0.016018 0.824844 0.077 Uiso 1 1 calc R U . . . C43 C 0.9197(2) 0.5145(4) 0.55612(17) 0.081(2) Uani 1 1 d . U . . . H43A H 0.899138 0.514686 0.562987 0.122 Uiso 1 1 calc R U . . . H43B H 0.916268 0.480814 0.538184 0.122 Uiso 1 1 calc R U . . . H43C H 0.923743 0.563882 0.549496 0.122 Uiso 1 1 calc R U . . . C44 C 0.79452(17) 1.1364(4) 0.57610(15) 0.0586(16) Uani 1 1 d . U . . . H44 H 0.785093 1.172871 0.560567 0.070 Uiso 1 1 calc R U . . . C45 C 0.5505(2) 0.8541(5) 0.6260(2) 0.0816(19) Uani 1 1 d . U . . . H45 H 0.545289 0.888398 0.639965 0.098 Uiso 1 1 calc R U . . . C46 C 0.45238(19) 0.5039(4) 0.64059(15) 0.0616(15) Uani 1 1 d . U . . . H46 H 0.435286 0.518143 0.649747 0.074 Uiso 1 1 calc R U . . . C47 C 0.5834(2) 0.8529(4) 0.6239(2) 0.0735(18) Uani 1 1 d . U . . . H47 H 0.600016 0.886109 0.636283 0.088 Uiso 1 1 calc R U . . . C48 C 0.50813(19) 0.7040(4) 0.68660(17) 0.0673(17) Uani 1 1 d . U . . . C49 C 0.74700(18) 0.8014(4) 0.59063(18) 0.0652(16) Uani 1 1 d . U . . . H49 H 0.770404 0.809944 0.592607 0.078 Uiso 1 1 calc R U . . . C50 C 0.48494(19) 0.5277(4) 0.60712(16) 0.0629(15) Uani 1 1 d . U . . . H50 H 0.491051 0.559688 0.592876 0.076 Uiso 1 1 calc R U . . . C51 C 0.9592(2) 0.5428(4) 0.61171(16) 0.075(2) Uani 1 1 d . U . . . H51A H 0.965812 0.590204 0.605078 0.112 Uiso 1 1 calc R U . . . H51B H 0.978366 0.523074 0.629088 0.112 Uiso 1 1 calc R U . . . H51C H 0.939191 0.549061 0.619037 0.112 Uiso 1 1 calc R U . . . C52 C 0.73582(18) 0.9393(4) 0.58792(19) 0.0694(17) Uani 1 1 d . U . . . C53 C 0.4958(2) 0.6462(4) 0.70682(17) 0.083(2) Uani 1 1 d . U . . . H53A H 0.479552 0.669091 0.716132 0.124 Uiso 1 1 calc R U . . . H53B H 0.515605 0.627775 0.723873 0.124 Uiso 1 1 calc R U . . . H53C H 0.484520 0.605569 0.693088 0.124 Uiso 1 1 calc R U . . . C54 C 0.72531(18) 0.8597(4) 0.59097(19) 0.0665(16) Uani 1 1 d . U . . . C55 C 0.3883(2) 0.6365(5) 0.53711(18) 0.084(2) Uani 1 1 d . U . . . C56 C 0.78779(17) 1.0198(4) 0.59995(16) 0.0578(15) Uani 1 1 d . U . . . C57 C 0.3560(2) 0.6673(5) 0.51314(17) 0.093(3) Uani 1 1 d . U . . . H57A H 0.338310 0.674600 0.523529 0.139 Uiso 1 1 calc R U . . . H57B H 0.347509 0.633040 0.495392 0.139 Uiso 1 1 calc R U . . . H57C H 0.361292 0.714229 0.505068 0.139 Uiso 1 1 calc R U . . . C58 C 0.53468(19) 0.1753(4) 0.51103(14) 0.0655(17) Uani 1 1 d . U . . . H58 H 0.511470 0.184099 0.509718 0.079 Uiso 1 1 calc R U . . . C59 C 0.5458(2) 0.1818(5) 0.48425(16) 0.0759(19) Uani 1 1 d . U . . . H59 H 0.529476 0.197376 0.464969 0.091 Uiso 1 1 calc R U . . . C60 C 0.5340(2) 0.7589(4) 0.5903(2) 0.0726(17) Uani 1 1 d . U . . . H60 H 0.517171 0.724898 0.578945 0.087 Uiso 1 1 calc R U . . . C61 C 0.8550(2) 0.3767(6) 0.6845(2) 0.095(3) Uani 1 1 d . U . . . H61A H 0.878268 0.362048 0.696889 0.143 Uiso 1 1 calc R U . . . H61B H 0.840087 0.375019 0.698021 0.143 Uiso 1 1 calc R U . . . H61C H 0.855359 0.426489 0.676462 0.143 Uiso 1 1 calc R U . . . C62 C 0.77341(17) 1.0767(4) 0.57764(16) 0.0588(16) Uani 1 1 d . U . . . H62 H 0.750297 1.074411 0.564249 0.071 Uiso 1 1 calc R U . . . C63 C 0.4182(3) 0.6291(6) 0.5230(2) 0.116(3) Uani 1 1 d . U . . . H63A H 0.428538 0.677114 0.522586 0.174 Uiso 1 1 calc R U . . . H63B H 0.409448 0.609687 0.501328 0.174 Uiso 1 1 calc R U . . . H63C H 0.435468 0.595686 0.536256 0.174 Uiso 1 1 calc R U . . . C64 C 0.67877(17) 0.7754(4) 0.5885(2) 0.0681(16) Uani 1 1 d . U . . . C66 C 0.59256(19) 0.8045(4) 0.6042(2) 0.0697(16) Uani 1 1 d . U . . . C67 C 0.8308(3) 0.2486(6) 0.6658(3) 0.112(3) Uani 1 1 d . U . . . H67A H 0.824041 0.216361 0.647217 0.168 Uiso 1 1 calc R U . . . H67B H 0.811414 0.254385 0.674201 0.168 Uiso 1 1 calc R U . . . H67C H 0.850279 0.227250 0.682288 0.168 Uiso 1 1 calc R U . . . C68 C 0.56647(19) 0.7545(4) 0.5865(2) 0.0709(17) Uani 1 1 d . U . . . H68 H 0.571215 0.719442 0.572622 0.085 Uiso 1 1 calc R U . . . C70 C 0.5251(2) 0.7703(4) 0.7066(2) 0.084(2) Uani 1 1 d . U . . . H70A H 0.530541 0.807044 0.692825 0.125 Uiso 1 1 calc R U . . . H70B H 0.546286 0.754818 0.722878 0.125 Uiso 1 1 calc R U . . . H70C H 0.509376 0.791286 0.717028 0.125 Uiso 1 1 calc R U . . . C71 C 0.9055(3) 0.0552(8) 0.7240(3) 0.184(4) Uani 1 1 d D U . . . C72 C 0.69076(17) 0.8473(4) 0.59089(19) 0.0662(16) Uani 1 1 d . U . . . H72 H 0.676400 0.886879 0.592407 0.079 Uiso 1 1 calc R U . . . O5 O 0.5582(2) 0.8231(5) 0.50861(16) 0.122(2) Uani 1 1 d . U . . . N3 N 0.6105(3) 0.8862(8) 0.5188(3) 0.154(3) Uani 1 1 d . U . . . C17 C 0.6202(4) 0.8159(9) 0.5005(4) 0.173(5) Uani 1 1 d . U . . . H17A H 0.637586 0.786236 0.515798 0.260 Uiso 1 1 calc R U . . . H17B H 0.629136 0.832868 0.483652 0.260 Uiso 1 1 calc R U . . . H17C H 0.599543 0.786351 0.491170 0.260 Uiso 1 1 calc R U . . . C33 C 0.5605(3) 0.9416(7) 0.5377(2) 0.137(4) Uani 1 1 d . U . . . H33A H 0.547480 0.975742 0.521322 0.205 Uiso 1 1 calc R U . . . H33B H 0.577899 0.968422 0.554250 0.205 Uiso 1 1 calc R U . . . H33C H 0.544827 0.916995 0.547260 0.205 Uiso 1 1 calc R U . . . C65 C 0.5794(4) 0.8802(9) 0.5215(3) 0.134(3) Uani 1 1 d . U . . . C69 C 0.6304(4) 0.9511(9) 0.5289(3) 0.187(6) Uani 1 1 d . U . . . H69A H 0.654807 0.938359 0.536608 0.280 Uiso 1 1 calc R U . . . H69B H 0.623804 0.974237 0.546143 0.280 Uiso 1 1 calc R U . . . H69C H 0.626192 0.984974 0.510968 0.280 Uiso 1 1 calc R U . . . 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 0.0665(5) 0.0546(5) 0.0492(4) -0.0019(4) 0.0134(4) 0.0090(4) Cu2 0.0568(5) 0.0787(6) 0.0865(6) 0.0003(5) 0.0360(5) 0.0094(5) Cu3 0.1024(8) 0.1049(8) 0.0528(5) 0.0346(5) 0.0146(5) -0.0205(6) Cu4 0.0608(5) 0.0578(5) 0.0545(5) -0.0025(4) 0.0095(4) -0.0087(4) Cu5 0.0610(6) 0.0926(7) 0.0722(6) 0.0273(5) 0.0212(4) -0.0026(5) Cu6 0.0539(5) 0.0532(5) 0.0951(7) -0.0032(4) 0.0343(5) 0.0028(4) Cu7 0.0831(6) 0.0842(6) 0.0348(4) -0.0036(4) 0.0220(4) -0.0110(5) S1 0.0501(9) 0.0651(10) 0.0364(7) 0.0045(7) 0.0161(6) -0.0044(7) S2 0.0523(9) 0.0611(10) 0.0469(8) -0.0015(7) 0.0056(7) 0.0078(8) S3 0.0771(12) 0.0567(10) 0.0416(8) -0.0127(7) 0.0050(8) 0.0102(9) S4 0.0492(9) 0.0634(11) 0.0593(9) -0.0099(8) 0.0265(8) -0.0062(8) F1 0.107(4) 0.101(4) 0.143(5) 0.021(3) -0.020(3) 0.036(3) F2 0.218(7) 0.233(9) 0.292(10) 0.094(8) -0.015(7) -0.148(7) F3 0.277(9) 0.262(9) 0.115(5) 0.088(5) 0.028(5) -0.095(8) F4 0.073(3) 0.163(5) 0.128(4) 0.048(4) -0.041(3) -0.029(3) F5 0.387(11) 0.201(8) 0.260(9) 0.098(8) 0.132(10) 0.008(8) F6 0.141(5) 0.178(6) 0.064(3) 0.025(3) -0.001(3) 0.002(4) O1 0.053(2) 0.065(3) 0.050(2) 0.004(2) 0.015(2) 0.004(2) O2 0.057(3) 0.095(4) 0.178(6) -0.067(4) 0.025(3) -0.012(3) O3 0.055(3) 0.063(3) 0.142(5) 0.033(3) 0.011(3) 0.003(3) O4 0.052(3) 0.066(3) 0.065(3) 0.010(2) 0.007(2) -0.008(2) O6 0.112(4) 0.056(3) 0.045(2) 0.007(2) 0.036(2) -0.003(3) O7 0.115(4) 0.155(4) 0.105(3) 0.003(3) 0.013(3) -0.027(3) O8 0.082(3) 0.090(4) 0.057(3) 0.022(2) 0.034(2) 0.019(3) O9 0.115(4) 0.155(4) 0.105(3) 0.003(3) 0.013(3) -0.027(3) O10 0.140(5) 0.073(3) 0.087(4) 0.029(3) 0.079(4) 0.024(3) O11 0.053(3) 0.062(3) 0.148(5) -0.015(3) 0.044(3) -0.002(2) N1 0.070(3) 0.053(3) 0.049(3) 0.005(2) 0.024(2) 0.005(2) N2 0.076(4) 0.105(4) 0.047(3) -0.003(3) 0.025(3) 0.008(3) N4 0.072(3) 0.064(3) 0.031(2) 0.004(2) 0.020(2) 0.006(3) N5 0.059(3) 0.055(3) 0.123(4) -0.015(3) 0.024(3) 0.002(3) N6 0.069(3) 0.056(3) 0.044(3) -0.001(2) 0.014(2) 0.008(2) N7 0.057(3) 0.054(3) 0.115(4) 0.005(3) 0.038(3) 0.006(3) N8 0.090(4) 0.038(3) 0.037(2) 0.0036(19) 0.015(2) -0.012(3) N9 0.066(3) 0.071(4) 0.110(4) 0.009(3) 0.046(3) 0.012(3) N10 0.052(3) 0.054(3) 0.076(3) 0.012(3) 0.017(2) 0.000(2) N11 0.051(3) 0.062(3) 0.130(5) -0.028(3) 0.014(3) 0.006(3) N12 0.056(3) 0.065(3) 0.055(3) 0.009(2) -0.006(2) -0.013(3) N13 0.078(3) 0.075(3) 0.038(2) 0.011(2) 0.018(2) -0.009(3) C1 0.060(3) 0.045(3) 0.036(2) 0.002(2) 0.017(2) -0.005(3) C2 0.062(5) 0.138(7) 0.116(6) -0.014(5) 0.044(4) 0.004(5) C3 0.044(3) 0.062(3) 0.102(4) -0.006(3) 0.020(3) 0.006(3) C4 0.073(4) 0.047(3) 0.038(3) 0.008(2) 0.017(3) -0.005(3) C5 0.049(3) 0.058(4) 0.113(5) 0.005(3) 0.032(3) 0.005(3) C6 0.078(4) 0.048(3) 0.034(3) 0.004(2) 0.019(3) -0.009(3) C7 0.066(4) 0.066(4) 0.126(5) -0.020(4) 0.015(4) 0.003(3) C8 0.071(4) 0.051(3) 0.034(3) 0.007(2) 0.017(3) 0.002(3) C9 0.067(4) 0.076(4) 0.045(3) 0.014(3) 0.018(3) -0.013(3) C10 0.069(4) 0.050(3) 0.034(3) 0.004(2) 0.019(3) -0.005(3) C11 0.046(3) 0.055(3) 0.110(5) 0.000(3) 0.025(3) 0.000(3) C12 0.052(3) 0.056(3) 0.055(3) 0.004(3) 0.004(3) 0.000(3) C13 0.071(4) 0.091(5) 0.079(4) 0.014(4) -0.002(3) 0.000(4) C14 0.081(4) 0.052(3) 0.036(3) 0.008(2) 0.023(3) 0.001(3) C15 0.053(4) 0.110(6) 0.090(5) -0.013(5) 0.004(4) 0.020(4) C16 0.065(3) 0.058(3) 0.036(3) 0.005(2) 0.018(2) -0.002(3) C18 0.073(4) 0.051(3) 0.045(3) -0.003(2) 0.021(3) -0.002(3) C19 0.068(4) 0.057(4) 0.120(5) -0.022(4) 0.020(4) 0.004(3) C20 0.088(4) 0.058(3) 0.044(3) 0.010(3) 0.032(3) 0.007(3) C21 0.071(4) 0.055(4) 0.115(5) -0.017(4) 0.023(4) 0.002(3) C22 0.061(3) 0.054(3) 0.034(3) 0.011(2) 0.016(2) 0.002(3) C23 0.051(3) 0.056(4) 0.129(5) -0.023(3) 0.026(3) 0.002(3) C24 0.068(4) 0.064(4) 0.045(3) 0.009(3) 0.027(3) 0.005(3) C25 0.098(5) 0.106(6) 0.086(5) 0.012(5) 0.053(4) -0.028(5) C26 0.079(4) 0.065(4) 0.045(3) 0.003(3) 0.028(3) 0.006(3) C27 0.056(3) 0.063(4) 0.133(5) -0.028(4) 0.027(4) 0.001(3) C28 0.084(4) 0.053(3) 0.043(3) 0.012(3) 0.024(3) -0.001(3) C29 0.060(4) 0.105(5) 0.088(4) -0.016(4) 0.046(3) -0.012(3) C30 0.095(4) 0.061(4) 0.035(3) 0.000(2) 0.021(3) -0.009(3) C31 0.134(7) 0.064(4) 0.085(5) -0.032(4) -0.018(5) 0.018(5) C32 0.077(4) 0.054(3) 0.055(3) 0.003(3) 0.030(3) 0.005(3) C34 0.063(3) 0.066(3) 0.038(3) 0.002(3) 0.020(2) 0.000(3) C35 0.119(5) 0.163(6) 0.063(4) 0.013(4) 0.026(4) -0.055(5) C36 0.066(3) 0.076(4) 0.045(3) 0.005(3) 0.021(3) -0.004(3) C37 0.063(4) 0.065(4) 0.069(4) 0.007(3) -0.011(3) -0.014(3) C38 0.077(4) 0.054(3) 0.048(3) 0.019(3) 0.024(3) 0.003(3) C39 0.056(3) 0.056(3) 0.056(3) 0.008(3) -0.007(3) -0.003(3) C40 0.071(4) 0.097(5) 0.044(3) 0.005(3) 0.026(3) -0.005(4) C41 0.066(4) 0.061(4) 0.113(5) -0.015(4) 0.031(4) 0.007(3) C42 0.089(4) 0.064(3) 0.034(3) 0.003(3) 0.011(3) -0.006(3) C43 0.105(5) 0.070(5) 0.054(4) 0.015(3) 0.005(4) -0.023(4) C44 0.056(3) 0.055(3) 0.056(3) 0.014(3) 0.005(3) -0.001(3) C45 0.071(4) 0.067(4) 0.116(5) -0.001(4) 0.042(4) 0.015(3) C46 0.077(4) 0.066(4) 0.042(3) -0.001(3) 0.021(3) 0.013(3) C47 0.061(4) 0.058(4) 0.108(5) 0.001(3) 0.037(3) 0.005(3) C48 0.067(4) 0.065(4) 0.057(3) -0.004(3) 0.001(3) 0.010(3) C49 0.045(3) 0.063(3) 0.087(4) -0.005(3) 0.019(3) -0.001(3) C50 0.080(4) 0.049(3) 0.062(4) 0.006(3) 0.025(3) -0.005(3) C51 0.091(5) 0.074(5) 0.053(4) 0.007(3) 0.014(3) -0.034(4) C52 0.050(3) 0.062(3) 0.090(4) 0.011(3) 0.013(3) -0.002(3) C53 0.093(6) 0.082(5) 0.051(4) 0.006(3) -0.009(4) 0.000(4) C54 0.051(3) 0.058(3) 0.090(4) 0.004(3) 0.020(3) -0.001(3) C55 0.104(5) 0.073(4) 0.054(4) -0.023(3) -0.005(3) 0.016(4) C56 0.055(3) 0.052(3) 0.061(3) 0.003(3) 0.011(3) -0.006(3) C57 0.120(6) 0.086(5) 0.051(4) -0.026(4) -0.005(4) 0.007(5) C58 0.072(4) 0.097(4) 0.033(3) 0.005(3) 0.024(3) 0.010(3) C59 0.074(4) 0.118(5) 0.035(3) 0.001(3) 0.016(3) 0.006(4) C60 0.060(3) 0.060(4) 0.107(5) 0.007(3) 0.039(3) 0.008(3) C61 0.094(6) 0.130(7) 0.081(5) -0.024(5) 0.056(4) 0.004(5) C62 0.045(3) 0.062(4) 0.058(3) 0.008(3) -0.001(3) -0.005(3) C63 0.132(7) 0.115(7) 0.085(6) -0.064(5) 0.009(5) 0.032(6) C64 0.045(3) 0.057(3) 0.105(4) 0.002(3) 0.027(3) 0.003(3) C66 0.060(3) 0.056(4) 0.102(4) 0.009(3) 0.039(3) 0.012(3) C67 0.098(6) 0.129(6) 0.140(8) 0.020(5) 0.082(6) -0.010(5) C68 0.057(3) 0.054(4) 0.112(5) 0.010(3) 0.041(3) 0.009(3) C70 0.069(5) 0.068(5) 0.086(5) -0.014(4) -0.016(4) 0.010(4) C71 0.194(7) 0.189(7) 0.143(6) 0.056(6) 0.016(7) -0.074(6) C72 0.044(3) 0.059(3) 0.098(4) 0.009(3) 0.026(3) 0.008(3) O5 0.127(5) 0.153(6) 0.077(4) 0.001(4) 0.016(4) 0.005(5) N3 0.132(6) 0.184(8) 0.113(6) 0.038(5) -0.008(5) -0.016(6) C17 0.158(10) 0.197(11) 0.147(10) 0.042(8) 0.021(8) 0.031(9) C33 0.173(9) 0.126(8) 0.082(6) 0.013(5) -0.002(6) -0.018(7) C65 0.131(7) 0.170(8) 0.083(5) 0.040(5) 0.006(6) -0.010(6) C69 0.154(10) 0.182(11) 0.157(10) 0.041(8) -0.050(9) -0.042(8) 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' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' 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 S2 Cu1 Cu5 49.33(5) . 3_455 ? S3 Cu1 Cu5 94.18(6) . 3_455 ? S3 Cu1 S2 115.43(7) . . ? N6 Cu1 Cu5 120.64(16) . 3_455 ? N6 Cu1 S2 116.35(16) . . ? N6 Cu1 S3 128.21(16) . . ? S1 Cu2 Cu3 61.98(5) 3_455 2_666 ? S1 Cu2 S2 112.02(7) 3_455 . ? S2 Cu2 Cu3 58.38(6) . 2_666 ? N9 Cu2 Cu3 142.0(2) . 2_666 ? N9 Cu2 S1 126.6(2) . 3_455 ? N9 Cu2 S2 120.0(2) . . ? Cu2 Cu3 Cu5 98.06(5) 2_646 4_646 ? Cu2 Cu3 Cu6 100.85(4) 2_646 4_646 ? Cu6 Cu3 Cu5 89.56(4) 4_646 4_646 ? S1 Cu3 Cu2 53.35(5) 4_646 2_646 ? S1 Cu3 Cu5 114.84(6) 4_646 4_646 ? S1 Cu3 Cu6 52.57(5) 4_646 4_646 ? S2 Cu3 Cu2 55.56(5) 2_646 2_646 ? S2 Cu3 Cu5 51.47(6) 2_646 4_646 ? S2 Cu3 Cu6 122.22(6) 2_646 4_646 ? S2 Cu3 S1 102.08(6) 2_646 4_646 ? N13 Cu3 Cu2 146.70(19) . 2_646 ? N13 Cu3 Cu5 106.60(19) . 4_646 ? N13 Cu3 Cu6 101.36(17) . 4_646 ? N13 Cu3 S1 128.95(19) . 4_646 ? N13 Cu3 S2 127.31(18) . 2_646 ? S4 Cu4 S3 114.60(7) 1_565 3 ? O4 Cu4 S3 106.62(14) . 3 ? O4 Cu4 S4 108.65(14) . 1_565 ? N12 Cu4 S3 113.36(19) . 3 ? N12 Cu4 S4 116.33(17) . 1_565 ? N12 Cu4 O4 94.81(19) . . ? Cu3 Cu5 Cu1 89.56(4) 4_656 3_545 ? S2 Cu5 Cu1 49.03(5) 3_545 3_545 ? S2 Cu5 Cu3 53.92(5) 3_545 4_656 ? S4 Cu5 Cu1 108.13(6) . 3_545 ? S4 Cu5 Cu3 71.96(6) . 4_656 ? S4 Cu5 S2 116.84(7) . 3_545 ? O7 Cu5 Cu1 90.3(2) . 3_545 ? O7 Cu5 Cu3 158.6(2) . 4_656 ? O7 Cu5 S2 111.9(2) . 3_545 ? O7 Cu5 S4 128.0(2) . . ? S1 Cu6 Cu3 60.56(5) . 4_656 ? S4 Cu6 Cu3 76.16(6) . 4_656 ? S4 Cu6 S1 118.17(7) . . ? N5 Cu6 Cu3 134.8(2) . 4_656 ? N5 Cu6 S1 121.3(2) . . ? N5 Cu6 S4 120.6(2) . . ? S1 Cu7 O1 103.16(12) 7_656 7_666 ? S3 Cu7 S1 117.92(6) 5_666 7_656 ? S3 Cu7 O1 105.57(13) 5_666 7_666 ? N2 Cu7 S1 113.8(2) . 7_656 ? N2 Cu7 S3 117.5(2) . 5_666 ? N2 Cu7 O1 94.0(2) . 7_666 ? Cu2 S1 Cu3 64.67(5) 3_545 4_656 ? Cu2 S1 Cu6 123.42(8) 3_545 . ? Cu2 S1 Cu7 87.45(7) 3_545 7_656 ? Cu6 S1 Cu3 66.87(5) . 4_656 ? Cu6 S1 Cu7 90.96(7) . 7_656 ? Cu7 S1 Cu3 118.26(8) 7_656 4_656 ? C9 S1 Cu2 119.3(2) . 3_545 ? C9 S1 Cu3 127.1(2) . 4_656 ? C9 S1 Cu6 112.5(2) . . ? C9 S1 Cu7 114.6(2) . 7_656 ? Cu1 S2 Cu2 88.72(7) . . ? Cu1 S2 Cu3 123.58(7) . 2_666 ? Cu1 S2 Cu5 81.65(7) . 3_455 ? Cu2 S2 Cu3 66.06(6) . 2_666 ? Cu5 S2 Cu2 124.40(8) 3_455 . ? Cu5 S2 Cu3 74.61(7) 3_455 2_666 ? C48 S2 Cu1 117.2(2) . . ? C48 S2 Cu2 115.1(3) . . ? C48 S2 Cu3 119.2(2) . 2_666 ? C48 S2 Cu5 118.0(3) . 3_455 ? Cu1 S3 Cu4 104.05(7) . 3_445 ? Cu1 S3 Cu7 116.36(9) . 5_666 ? Cu7 S3 Cu4 93.91(7) 5_666 3_445 ? C55 S3 Cu1 113.7(3) . . ? C55 S3 Cu4 113.8(3) . 3_445 ? C55 S3 Cu7 113.0(3) . 5_666 ? Cu5 S4 Cu4 90.81(7) . 1_545 ? Cu5 S4 Cu6 118.88(8) . . ? Cu6 S4 Cu4 99.13(7) . 1_545 ? C29 S4 Cu4 113.8(3) . 1_545 ? C29 S4 Cu5 115.0(3) . . ? C29 S4 Cu6 115.1(3) . . ? C12 O1 Cu7 126.4(4) . 7_666 ? C12 O4 Cu4 121.2(4) . . ? C35 O7 Cu5 111.5(8) . . ? C18 N1 H1 115.9 . . ? C18 N1 C20 128.2(6) . . ? C20 N1 H1 115.9 . . ? C40 N2 Cu7 125.2(5) . . ? C59 N2 Cu7 119.3(5) . . ? C59 N2 C40 115.4(6) . . ? C24 N4 H4 117.2 . . ? C24 N4 C34 125.6(6) . . ? C34 N4 H4 117.2 . . ? C7 N5 Cu6 124.6(6) . . ? C7 N5 C21 115.6(7) . . ? C21 N5 Cu6 118.9(5) . . ? C46 N6 Cu1 122.6(5) . . ? C46 N6 C50 116.2(6) . . ? C50 N6 Cu1 120.9(5) . . ? C5 N7 H7 117.6 . . ? C5 N7 C66 124.7(7) . . ? C66 N7 H7 117.6 . . ? C4 N8 H8 116.5 . . ? C6 N8 H8 116.5 . . ? C6 N8 C4 127.1(5) . . ? C45 N9 Cu2 119.4(5) . . ? C60 N9 Cu2 124.5(6) . . ? C60 N9 C45 115.8(7) . . ? C52 N10 H10 116.6 . . ? C52 N10 C56 126.8(6) . . ? C56 N10 H10 116.6 . . ? C23 N11 H11 116.3 . . ? C27 N11 H11 116.3 . . ? C27 N11 C23 127.4(7) . . ? C37 N12 Cu4 119.5(4) . . ? C37 N12 C44 114.9(6) . . ? C44 N12 Cu4 125.5(4) . . ? C38 N13 Cu3 119.4(5) . . ? C38 N13 C42 116.3(5) . . ? C42 N13 Cu3 124.0(5) . . ? C10 C1 C6 122.8(5) . . ? C10 C1 C22 120.3(5) . . ? C22 C1 C6 116.9(6) . . ? H2A C2 H2B 109.5 . . ? H2A C2 H2C 109.5 . . ? H2B C2 H2C 109.5 . . ? C29 C2 H2A 109.5 . . ? C29 C2 H2B 109.5 . . ? C29 C2 H2C 109.5 . . ? C11 C3 C27 118.6(7) . . ? C11 C3 C49 120.0(7) . . ? C49 C3 C27 121.4(6) . . ? C28 C4 N8 123.7(6) . . ? C28 C4 C30 118.4(6) . . ? C30 C4 N8 117.9(6) . . ? O11 C5 N7 126.6(7) . . ? O11 C5 C64 119.9(7) . . ? N7 C5 C64 113.4(7) . . ? O6 C6 N8 122.9(5) . . ? O6 C6 C1 121.6(5) . . ? N8 C6 C1 115.5(5) . . ? N5 C7 H7A 118.9 . . ? N5 C7 C19 122.2(8) . . ? C19 C7 H7A 118.9 . . ? C14 C8 H8A 120.0 . . ? C16 C8 H8A 120.0 . . ? C16 C8 C14 119.9(6) . . ? C25 C9 S1 107.3(5) . . ? C43 C9 S1 106.9(5) . . ? C43 C9 C25 112.5(6) . . ? C43 C9 C51 113.0(7) . . ? C51 C9 S1 107.4(4) . . ? C51 C9 C25 109.4(6) . . ? C1 C10 H10A 119.8 . . ? C1 C10 C14 120.3(6) . . ? C14 C10 H10A 119.8 . . ? C3 C11 H11A 120.2 . . ? C64 C11 C3 119.7(7) . . ? C64 C11 H11A 120.2 . . ? O1 C12 C13 112.8(6) . . ? O4 C12 O1 131.8(6) . . ? O4 C12 C13 115.2(7) . . ? F1 C13 F6 103.5(8) . . ? F1 C13 C12 114.0(7) . . ? F4 C13 F1 108.7(8) . . ? F4 C13 F6 102.6(8) . . ? F4 C13 C12 117.0(7) . . ? F6 C13 C12 109.7(7) . . ? C8 C14 C10 119.6(6) . . ? C8 C14 C20 122.8(5) . . ? C10 C14 C20 117.5(5) . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C48 C15 H15A 109.5 . . ? C48 C15 H15B 109.5 . . ? C48 C15 H15C 109.5 . . ? C8 C16 C22 120.3(6) . . ? C8 C16 C24 121.7(5) . . ? C22 C16 C24 118.0(6) . . ? N1 C18 C26 125.5(6) . . ? N1 C18 C32 117.8(6) . . ? C26 C18 C32 116.7(6) . . ? C7 C19 H19 119.4 . . ? C23 C19 C7 121.2(8) . . ? C23 C19 H19 119.4 . . ? O10 C20 N1 122.9(6) . . ? O10 C20 C14 122.6(6) . . ? N1 C20 C14 114.5(6) . . ? N5 C21 H21 118.2 . . ? N5 C21 C41 123.7(8) . . ? C41 C21 H21 118.2 . . ? C1 C22 C16 119.5(6) . . ? C1 C22 H22 120.3 . . ? C16 C22 H22 120.3 . . ? C19 C23 N11 121.1(8) . . ? C19 C23 C41 116.9(7) . . ? C41 C23 N11 122.0(8) . . ? O8 C24 N4 124.3(6) . . ? O8 C24 C16 121.4(6) . . ? N4 C24 C16 114.2(6) . . ? C9 C25 H25A 109.5 . . ? C9 C25 H25B 109.5 . . ? C9 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C18 C26 H26 120.3 . . ? C46 C26 C18 119.5(6) . . ? C46 C26 H26 120.3 . . ? O2 C27 N11 123.0(7) . . ? O2 C27 C3 121.4(7) . . ? N11 C27 C3 115.6(7) . . ? C4 C28 H28 121.1 . . ? C4 C28 C38 117.8(6) . . ? C38 C28 H28 121.1 . . ? C2 C29 S4 108.6(6) . . ? C2 C29 C61 109.6(8) . . ? C61 C29 S4 108.8(5) . . ? C67 C29 S4 107.0(6) . . ? C67 C29 C2 109.4(8) . . ? C67 C29 C61 113.4(8) . . ? C4 C30 H30 120.8 . . ? C42 C30 C4 118.5(7) . . ? C42 C30 H30 120.8 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C55 C31 H31A 109.5 . . ? C55 C31 H31B 109.5 . . ? C55 C31 H31C 109.5 . . ? C18 C32 H32 120.2 . . ? C50 C32 C18 119.5(6) . . ? C50 C32 H32 120.2 . . ? C36 C34 N4 124.2(6) . . ? C36 C34 C58 118.5(6) . . ? C58 C34 N4 117.2(6) . . ? O7 C35 O9 126.2(11) . . ? O7 C35 C71 114.0(12) . . ? O9 C35 C71 119.4(9) . . ? C34 C36 H36 120.3 . . ? C34 C36 C40 119.5(7) . . ? C40 C36 H36 120.3 . . ? N12 C37 H37 116.9 . . ? N12 C37 C39 126.2(6) . . ? C39 C37 H37 116.9 . . ? N13 C38 C28 123.3(6) . . ? N13 C38 H38 118.3 . . ? C28 C38 H38 118.3 . . ? C37 C39 H39 120.9 . . ? C37 C39 C56 118.2(6) . . ? C56 C39 H39 120.9 . . ? N2 C40 C36 123.8(7) . . ? N2 C40 H40 118.1 . . ? C36 C40 H40 118.1 . . ? C21 C41 C23 120.1(8) . . ? C21 C41 H41 120.0 . . ? C23 C41 H41 120.0 . . ? N13 C42 C30 125.7(7) . . ? N13 C42 H42 117.2 . . ? C30 C42 H42 117.2 . . ? C9 C43 H43A 109.5 . . ? C9 C43 H43B 109.5 . . ? C9 C43 H43C 109.5 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? N12 C44 H44 117.5 . . ? N12 C44 C62 124.9(6) . . ? C62 C44 H44 117.5 . . ? N9 C45 H45 118.4 . . ? N9 C45 C47 123.2(8) . . ? C47 C45 H45 118.4 . . ? N6 C46 C26 123.6(6) . . ? N6 C46 H46 118.2 . . ? C26 C46 H46 118.2 . . ? C45 C47 H47 119.4 . . ? C66 C47 C45 121.3(8) . . ? C66 C47 H47 119.4 . . ? C15 C48 S2 107.8(5) . . ? C53 C48 S2 107.1(5) . . ? C53 C48 C15 109.7(7) . . ? C70 C48 S2 108.7(5) . . ? C70 C48 C15 111.4(7) . . ? C70 C48 C53 111.9(7) . . ? C3 C49 H49 120.3 . . ? C54 C49 C3 119.4(6) . . ? C54 C49 H49 120.3 . . ? N6 C50 C32 124.4(6) . . ? N6 C50 H50 117.8 . . ? C32 C50 H50 117.8 . . ? C9 C51 H51A 109.5 . . ? C9 C51 H51B 109.5 . . ? C9 C51 H51C 109.5 . . ? H51A C51 H51B 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? O3 C52 N10 124.1(7) . . ? O3 C52 C54 121.0(6) . . ? N10 C52 C54 114.8(6) . . ? C48 C53 H53A 109.5 . . ? C48 C53 H53B 109.5 . . ? C48 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C49 C54 C52 121.8(6) . . ? C49 C54 C72 120.9(7) . . ? C72 C54 C52 117.0(6) . . ? C31 C55 S3 106.3(5) . . ? C57 C55 S3 108.6(5) . . ? C57 C55 C31 110.3(8) . . ? C57 C55 C63 112.3(8) . . ? C63 C55 S3 108.1(6) . . ? C63 C55 C31 111.1(8) . . ? N10 C56 C62 124.0(6) . . ? C39 C56 N10 118.4(6) . . ? C39 C56 C62 117.6(6) . . ? C55 C57 H57A 109.5 . . ? C55 C57 H57B 109.5 . . ? C55 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C34 C58 H58 121.3 . . ? C59 C58 C34 117.4(7) . . ? C59 C58 H58 121.3 . . ? N2 C59 C58 125.3(7) . . ? N2 C59 H59 117.3 . . ? C58 C59 H59 117.3 . . ? N9 C60 H60 117.7 . . ? N9 C60 C68 124.6(8) . . ? C68 C60 H60 117.7 . . ? C29 C61 H61A 109.5 . . ? C29 C61 H61B 109.5 . . ? C29 C61 H61C 109.5 . . ? H61A C61 H61B 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C44 C62 C56 118.1(6) . . ? C44 C62 H62 121.0 . . ? C56 C62 H62 121.0 . . ? C55 C63 H63A 109.5 . . ? C55 C63 H63B 109.5 . . ? C55 C63 H63C 109.5 . . ? H63A C63 H63B 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C11 C64 C5 116.7(6) . . ? C11 C64 C72 121.6(6) . . ? C72 C64 C5 121.6(6) . . ? N7 C66 C68 125.3(7) . . ? C47 C66 N7 118.0(7) . . ? C47 C66 C68 116.7(7) . . ? C29 C67 H67A 109.5 . . ? C29 C67 H67B 109.5 . . ? C29 C67 H67C 109.5 . . ? H67A C67 H67B 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C60 C68 C66 118.3(7) . . ? C60 C68 H68 120.8 . . ? C66 C68 H68 120.8 . . ? C48 C70 H70A 109.5 . . ? C48 C70 H70B 109.5 . . ? C48 C70 H70C 109.5 . . ? H70A C70 H70B 109.5 . . ? H70A C70 H70C 109.5 . . ? H70B C70 H70C 109.5 . . ? F2 C71 F5 115.2(12) . . ? F2 C71 C35 109.9(10) . . ? F3 C71 F2 102.1(9) . . ? F3 C71 F5 101.9(10) . . ? F3 C71 C35 115.7(10) . . ? F5 C71 C35 111.7(10) . . ? C54 C72 H72 120.9 . . ? C64 C72 C54 118.3(7) . . ? C64 C72 H72 120.9 . . ? C65 N3 C17 111.6(14) . . ? C65 N3 C69 120.9(17) . . ? C69 N3 C17 127.3(15) . . ? N3 C17 H17A 109.5 . . ? N3 C17 H17B 109.5 . . ? N3 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C65 C33 H33A 109.5 . . ? C65 C33 H33B 109.5 . . ? C65 C33 H33C 109.5 . . ? O5 C65 C33 112.2(12) . . ? N3 C65 O5 122.3(16) . . ? N3 C65 C33 125.3(15) . . ? N3 C69 H69A 109.5 . . ? N3 C69 H69B 109.5 . . ? N3 C69 H69C 109.5 . . ? H69A C69 H69B 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 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 Cu5 2.9365(13) 3_455 ? Cu1 S2 2.2409(18) . ? Cu1 S3 2.1807(18) . ? Cu1 N6 1.977(5) . ? Cu2 Cu3 2.4962(13) 2_666 ? Cu2 S1 2.2157(19) 3_455 ? Cu2 S2 2.253(2) . ? Cu2 N9 1.954(6) . ? Cu3 Cu5 2.7744(16) 4_646 ? Cu3 Cu6 2.5747(14) 4_646 ? Cu3 S1 2.4381(17) 4_646 ? Cu3 S2 2.326(2) 2_646 ? Cu3 N13 1.962(5) . ? Cu4 S3 2.259(2) 3 ? Cu4 S4 2.2525(18) 1_565 ? Cu4 O4 2.206(4) . ? Cu4 N12 2.033(6) . ? Cu5 S2 2.251(2) 3_545 ? Cu5 S4 2.189(2) . ? Cu5 O7 2.093(8) . ? Cu6 S1 2.2231(17) . ? Cu6 S4 2.1898(19) . ? Cu6 N5 1.977(6) . ? Cu7 S1 2.2562(18) 7_656 ? Cu7 S3 2.226(2) 5_666 ? Cu7 O1 2.298(4) 7_666 ? Cu7 N2 2.037(6) . ? S1 C9 1.898(7) . ? S2 C48 1.871(7) . ? S3 C55 1.862(7) . ? S4 C29 1.858(7) . ? F1 C13 1.298(10) . ? F2 C71 1.344(9) . ? F3 C71 1.320(9) . ? F4 C13 1.281(10) . ? F5 C71 1.378(9) . ? F6 C13 1.373(11) . ? O1 C12 1.245(8) . ? O2 C27 1.203(9) . ? O3 C52 1.232(8) . ? O4 C12 1.231(8) . ? O6 C6 1.235(7) . ? O7 C35 1.209(11) . ? O8 C24 1.212(8) . ? O9 C35 1.248(13) . ? O10 C20 1.206(8) . ? O11 C5 1.226(9) . ? N1 H1 0.8600 . ? N1 C18 1.370(8) . ? N1 C20 1.370(8) . ? N2 C40 1.330(9) . ? N2 C59 1.324(9) . ? N4 H4 0.8600 . ? N4 C24 1.343(8) . ? N4 C34 1.409(7) . ? N5 C7 1.321(10) . ? N5 C21 1.333(10) . ? N6 C46 1.333(8) . ? N6 C50 1.346(9) . ? N7 H7 0.8600 . ? N7 C5 1.372(9) . ? N7 C66 1.390(9) . ? N8 H8 0.8600 . ? N8 C4 1.404(7) . ? N8 C6 1.361(7) . ? N9 C45 1.345(10) . ? N9 C60 1.323(9) . ? N10 H10 0.8600 . ? N10 C52 1.354(9) . ? N10 C56 1.394(8) . ? N11 H11 0.8600 . ? N11 C23 1.403(9) . ? N11 C27 1.342(10) . ? N12 C37 1.324(8) . ? N12 C44 1.329(8) . ? N13 C38 1.310(8) . ? N13 C42 1.316(9) . ? C1 C6 1.494(8) . ? C1 C10 1.356(8) . ? C1 C22 1.381(8) . ? C2 H2A 0.9600 . ? C2 H2B 0.9600 . ? C2 H2C 0.9600 . ? C2 C29 1.513(12) . ? C3 C11 1.382(9) . ? C3 C27 1.483(10) . ? C3 C49 1.392(10) . ? C4 C28 1.357(9) . ? C4 C30 1.390(8) . ? C5 C64 1.535(10) . ? C7 H7A 0.9300 . ? C7 C19 1.396(11) . ? C8 H8A 0.9300 . ? C8 C14 1.380(8) . ? C8 C16 1.365(9) . ? C9 C25 1.555(10) . ? C9 C43 1.489(10) . ? C9 C51 1.495(10) . ? C10 H10A 0.9300 . ? C10 C14 1.389(8) . ? C11 H11A 0.9300 . ? C11 C64 1.367(9) . ? C12 C13 1.535(10) . ? C14 C20 1.510(9) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C15 C48 1.561(11) . ? C16 C22 1.389(8) . ? C16 C24 1.513(9) . ? C18 C26 1.389(9) . ? C18 C32 1.403(9) . ? C19 H19 0.9300 . ? C19 C23 1.319(11) . ? C21 H21 0.9300 . ? C21 C41 1.354(10) . ? C22 H22 0.9300 . ? C23 C41 1.366(11) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26 0.9300 . ? C26 C46 1.383(9) . ? C28 H28 0.9300 . ? C28 C38 1.419(8) . ? C29 C61 1.515(11) . ? C29 C67 1.508(12) . ? C30 H30 0.9300 . ? C30 C42 1.340(9) . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C31 C55 1.520(13) . ? C32 H32 0.9300 . ? C32 C50 1.352(9) . ? C34 C36 1.348(9) . ? C34 C58 1.391(9) . ? C35 C71 1.482(16) . ? C36 H36 0.9300 . ? C36 C40 1.378(9) . ? C37 H37 0.9300 . ? C37 C39 1.366(9) . ? C38 H38 0.9300 . ? C39 H39 0.9300 . ? C39 C56 1.383(9) . ? C40 H40 0.9300 . ? C41 H41 0.9300 . ? C42 H42 0.9300 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44 0.9300 . ? C44 C62 1.380(9) . ? C45 H45 0.9300 . ? C45 C47 1.356(10) . ? C46 H46 0.9300 . ? C47 H47 0.9300 . ? C47 C66 1.347(10) . ? C48 C53 1.535(11) . ? C48 C70 1.504(10) . ? C49 H49 0.9300 . ? C49 C54 1.364(9) . ? C50 H50 0.9300 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 C54 1.506(10) . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 C72 1.405(9) . ? C55 C57 1.492(11) . ? C55 C63 1.514(13) . ? C56 C62 1.400(9) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58 0.9300 . ? C58 C59 1.372(9) . ? C59 H59 0.9300 . ? C60 H60 0.9300 . ? C60 C68 1.365(10) . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? C62 H62 0.9300 . ? C63 H63A 0.9600 . ? C63 H63B 0.9600 . ? C63 H63C 0.9600 . ? C64 C72 1.369(10) . ? C66 C68 1.410(11) . ? C67 H67A 0.9600 . ? C67 H67B 0.9600 . ? C67 H67C 0.9600 . ? C68 H68 0.9300 . ? C70 H70A 0.9600 . ? C70 H70B 0.9600 . ? C70 H70C 0.9600 . ? C72 H72 0.9300 . ? O5 C65 1.337(15) . ? N3 C17 1.600(18) . ? N3 C65 1.297(17) . ? N3 C69 1.401(16) . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C33 C65 1.618(18) . ? C69 H69A 0.9600 . ? C69 H69B 0.9600 . ? C69 H69C 0.9600 . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 S2 C48 C15 47.8(6) . . . . ? Cu1 S2 C48 C53 -70.1(5) . . . . ? Cu1 S2 C48 C70 168.7(5) . . . . ? Cu1 S3 C55 C31 50.2(7) . . . . ? Cu1 S3 C55 C57 168.8(6) . . . . ? Cu1 S3 C55 C63 -69.1(7) . . . . ? Cu1 N6 C46 C26 -172.3(5) . . . . ? Cu1 N6 C50 C32 173.5(5) . . . . ? Cu2 S1 C9 C25 23.8(5) 3_545 . . . ? Cu2 S1 C9 C43 144.7(5) 3_545 . . . ? Cu2 S1 C9 C51 -93.7(5) 3_545 . . . ? Cu2 S2 C48 C15 -54.5(6) . . . . ? Cu2 S2 C48 C53 -172.4(4) . . . . ? Cu2 S2 C48 C70 66.5(6) . . . . ? Cu2 N9 C45 C47 176.4(6) . . . . ? Cu2 N9 C60 C68 -176.8(6) . . . . ? Cu3 S1 C9 C25 102.8(5) 4_656 . . . ? Cu3 S1 C9 C43 -136.3(5) 4_656 . . . ? Cu3 S1 C9 C51 -14.7(6) 4_656 . . . ? Cu3 S2 C48 C15 -129.9(5) 2_666 . . . ? Cu3 S2 C48 C53 112.2(5) 2_666 . . . ? Cu3 S2 C48 C70 -8.9(7) 2_666 . . . ? Cu3 N13 C38 C28 -175.5(5) . . . . ? Cu3 N13 C42 C30 174.6(6) . . . . ? Cu4 S3 C55 C31 -68.8(6) 3_445 . . . ? Cu4 S3 C55 C57 49.9(7) 3_445 . . . ? Cu4 S3 C55 C63 172.0(5) 3_445 . . . ? Cu4 S4 C29 C2 -58.8(7) 1_545 . . . ? Cu4 S4 C29 C61 -178.0(6) 1_545 . . . ? Cu4 S4 C29 C67 59.1(7) 1_545 . . . ? Cu4 O4 C12 O1 -14.7(11) . . . . ? Cu4 O4 C12 C13 171.3(5) . . . . ? Cu4 N12 C37 C39 -178.6(6) . . . . ? Cu4 N12 C44 C62 179.4(6) . . . . ? Cu5 S2 C48 C15 142.9(5) 3_455 . . . ? Cu5 S2 C48 C53 24.9(6) 3_455 . . . ? Cu5 S2 C48 C70 -96.2(6) 3_455 . . . ? Cu5 S4 C29 C2 -161.7(5) . . . . ? Cu5 S4 C29 C61 79.1(7) . . . . ? Cu5 S4 C29 C67 -43.7(7) . . . . ? Cu5 O7 C35 O9 -5.2(16) . . . . ? Cu5 O7 C35 C71 -177.9(7) . . . . ? Cu6 S1 C9 C25 -179.9(4) . . . . ? Cu6 S1 C9 C43 -59.0(6) . . . . ? Cu6 S1 C9 C51 62.6(5) . . . . ? Cu6 S4 C29 C2 54.6(7) . . . . ? Cu6 S4 C29 C61 -64.6(7) . . . . ? Cu6 S4 C29 C67 172.6(6) . . . . ? Cu6 N5 C7 C19 -165.3(7) . . . . ? Cu6 N5 C21 C41 163.1(6) . . . . ? Cu7 S1 C9 C25 -77.8(5) 7_656 . . . ? Cu7 S1 C9 C43 43.1(6) 7_656 . . . ? Cu7 S1 C9 C51 164.7(4) 7_656 . . . ? Cu7 S3 C55 C31 -174.3(5) 5_666 . . . ? Cu7 S3 C55 C57 -55.7(7) 5_666 . . . ? Cu7 S3 C55 C63 66.4(6) 5_666 . . . ? Cu7 O1 C12 O4 37.6(11) 7_666 . . . ? Cu7 O1 C12 C13 -148.3(5) 7_666 . . . ? Cu7 N2 C40 C36 175.8(6) . . . . ? Cu7 N2 C59 C58 -178.7(7) . . . . ? O1 C12 C13 F1 -63.0(10) . . . . ? O1 C12 C13 F4 168.7(8) . . . . ? O1 C12 C13 F6 52.5(9) . . . . ? O3 C52 C54 C49 147.6(8) . . . . ? O3 C52 C54 C72 -26.2(12) . . . . ? O4 C12 C13 F1 112.1(9) . . . . ? O4 C12 C13 F4 -16.2(12) . . . . ? O4 C12 C13 F6 -132.4(8) . . . . ? O7 C35 C71 F2 -84.1(13) . . . . ? O7 C35 C71 F3 161.0(11) . . . . ? O7 C35 C71 F5 45.0(14) . . . . ? O9 C35 C71 F2 102.7(13) . . . . ? O9 C35 C71 F3 -12.2(17) . . . . ? O9 C35 C71 F5 -128.2(13) . . . . ? O11 C5 C64 C11 -26.3(12) . . . . ? O11 C5 C64 C72 150.8(8) . . . . ? N1 C18 C26 C46 -178.3(6) . . . . ? N1 C18 C32 C50 179.3(6) . . . . ? N4 C34 C36 C40 -178.7(7) . . . . ? N4 C34 C58 C59 176.6(7) . . . . ? N5 C7 C19 C23 0.2(14) . . . . ? N5 C21 C41 C23 5.4(13) . . . . ? N7 C5 C64 C11 152.1(7) . . . . ? N7 C5 C64 C72 -30.9(11) . . . . ? N7 C66 C68 C60 -179.8(7) . . . . ? N8 C4 C28 C38 179.4(6) . . . . ? N8 C4 C30 C42 179.9(7) . . . . ? N9 C45 C47 C66 0.0(13) . . . . ? N9 C60 C68 C66 1.5(12) . . . . ? N10 C52 C54 C49 -35.5(11) . . . . ? N10 C52 C54 C72 150.8(7) . . . . ? N10 C56 C62 C44 -175.4(6) . . . . ? N11 C23 C41 C21 177.8(8) . . . . ? N12 C37 C39 C56 1.0(13) . . . . ? N12 C44 C62 C56 -2.8(11) . . . . ? C1 C10 C14 C8 3.6(10) . . . . ? C1 C10 C14 C20 -179.2(6) . . . . ? C3 C11 C64 C5 179.0(8) . . . . ? C3 C11 C64 C72 2.0(13) . . . . ? C3 C49 C54 C52 -167.8(7) . . . . ? C3 C49 C54 C72 5.7(12) . . . . ? C4 N8 C6 O6 -8.0(11) . . . . ? C4 N8 C6 C1 172.5(6) . . . . ? C4 C28 C38 N13 0.1(11) . . . . ? C4 C30 C42 N13 1.0(12) . . . . ? C5 N7 C66 C47 173.3(7) . . . . ? C5 N7 C66 C68 -6.4(12) . . . . ? C5 C64 C72 C54 -177.0(7) . . . . ? C6 N8 C4 C28 11.1(11) . . . . ? C6 N8 C4 C30 -171.4(7) . . . . ? C6 C1 C10 C14 -178.0(6) . . . . ? C6 C1 C22 C16 176.1(6) . . . . ? C7 N5 C21 C41 -6.7(13) . . . . ? C7 C19 C23 N11 179.5(8) . . . . ? C7 C19 C23 C41 -1.8(13) . . . . ? C8 C14 C20 O10 153.4(7) . . . . ? C8 C14 C20 N1 -25.9(10) . . . . ? C8 C16 C22 C1 0.5(10) . . . . ? C8 C16 C24 O8 151.1(7) . . . . ? C8 C16 C24 N4 -31.2(9) . . . . ? C10 C1 C6 O6 148.5(7) . . . . ? C10 C1 C6 N8 -31.9(9) . . . . ? C10 C1 C22 C16 -0.2(9) . . . . ? C10 C14 C20 O10 -23.8(11) . . . . ? C10 C14 C20 N1 157.0(6) . . . . ? C11 C3 C27 O2 36.0(14) . . . . ? C11 C3 C27 N11 -142.8(9) . . . . ? C11 C3 C49 C54 -3.7(12) . . . . ? C11 C64 C72 C54 -0.1(12) . . . . ? C14 C8 C16 C22 1.2(10) . . . . ? C14 C8 C16 C24 -176.6(6) . . . . ? C16 C8 C14 C10 -3.3(10) . . . . ? C16 C8 C14 C20 179.7(6) . . . . ? C18 N1 C20 O10 -8.6(11) . . . . ? C18 N1 C20 C14 170.6(6) . . . . ? C18 C26 C46 N6 -2.7(10) . . . . ? C18 C32 C50 N6 0.5(11) . . . . ? C19 C23 C41 C21 -0.8(13) . . . . ? C20 N1 C18 C26 11.0(11) . . . . ? C20 N1 C18 C32 -169.5(6) . . . . ? C21 N5 C7 C19 3.9(13) . . . . ? C22 C1 C6 O6 -27.7(10) . . . . ? C22 C1 C6 N8 151.8(6) . . . . ? C22 C1 C10 C14 -1.8(10) . . . . ? C22 C16 C24 O8 -26.8(10) . . . . ? C22 C16 C24 N4 150.8(6) . . . . ? C23 N11 C27 O2 -4.1(16) . . . . ? C23 N11 C27 C3 174.7(8) . . . . ? C24 N4 C34 C36 -17.3(11) . . . . ? C24 N4 C34 C58 165.8(7) . . . . ? C24 C16 C22 C1 178.5(6) . . . . ? C26 C18 C32 C50 -1.1(10) . . . . ? C27 N11 C23 C19 -150.6(10) . . . . ? C27 N11 C23 C41 30.8(14) . . . . ? C27 C3 C11 C64 -177.0(8) . . . . ? C27 C3 C49 C54 173.1(8) . . . . ? C28 C4 C30 C42 -2.4(11) . . . . ? C30 C4 C28 C38 1.9(10) . . . . ? C32 C18 C26 C46 2.2(10) . . . . ? C34 N4 C24 O8 -9.7(11) . . . . ? C34 N4 C24 C16 172.7(6) . . . . ? C34 C36 C40 N2 2.4(12) . . . . ? C34 C58 C59 N2 2.8(13) . . . . ? C36 C34 C58 C59 -0.5(11) . . . . ? C37 N12 C44 C62 1.7(11) . . . . ? C37 C39 C56 N10 176.3(7) . . . . ? C37 C39 C56 C62 -1.9(11) . . . . ? C38 N13 C42 C30 0.9(12) . . . . ? C39 C56 C62 C44 2.7(10) . . . . ? C40 N2 C59 C58 -2.4(13) . . . . ? C42 N13 C38 C28 -1.5(11) . . . . ? C44 N12 C37 C39 -0.8(12) . . . . ? C45 N9 C60 C68 -2.7(12) . . . . ? C45 C47 C66 N7 179.1(7) . . . . ? C45 C47 C66 C68 -1.2(12) . . . . ? C46 N6 C50 C32 -0.8(10) . . . . ? C47 C66 C68 C60 0.6(11) . . . . ? C49 C3 C11 C64 -0.1(12) . . . . ? C49 C3 C27 O2 -140.8(10) . . . . ? C49 C3 C27 N11 40.4(12) . . . . ? C49 C54 C72 C64 -3.8(12) . . . . ? C50 N6 C46 C26 2.0(10) . . . . ? C52 N10 C56 C39 171.4(7) . . . . ? C52 N10 C56 C62 -10.5(11) . . . . ? C52 C54 C72 C64 170.0(7) . . . . ? C56 N10 C52 O3 -12.0(13) . . . . ? C56 N10 C52 C54 171.2(7) . . . . ? C58 C34 C36 C40 -1.9(11) . . . . ? C59 N2 C40 C36 -0.3(12) . . . . ? C60 N9 C45 C47 1.9(12) . . . . ? C66 N7 C5 O11 -3.6(13) . . . . ? C66 N7 C5 C64 178.2(7) . . . . ? C17 N3 C65 O5 -3.3(16) . . . . ? C17 N3 C65 C33 -178.3(9) . . . . ? C69 N3 C65 O5 171.9(10) . . . . ? C69 N3 C65 C33 -3.1(18) . . . . ? 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 -0.093 -0.610 -0.169 16330.9 1216.0 '8 CF3COO,16 C4H9NO' 2 0.000 0.500 0.000 0.1 0.0 ? 3 0.000 0.500 0.500 0.1 0.0 ? 4 0.010 0.478 0.005 0.0 0.0 ? 5 0.010 0.522 0.505 0.0 0.0 ? 6 0.490 0.022 0.995 0.0 0.0 ? 7 0.490 0.978 0.495 0.0 0.0 ? 8 0.500 0.000 0.000 0.1 0.0 ? 9 0.500 0.000 0.500 0.1 0.0 ? 10 0.510 0.022 0.505 0.0 0.0 ? 11 0.510 0.978 0.005 0.0 0.0 ? 12 0.990 0.478 0.495 0.0 0.0 ? 13 0.990 0.522 0.995 0.0 0.0 ?