#------------------------------------------------------------------------------ #$Date: 2025-01-23 01:09:21 +0200 (Thu, 23 Jan 2025) $ #$Revision: 297424 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/37/1573735.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_1573735 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 'C59 H66 Cu6 F6 N5 O3 S4, C H2 Cl2, 1[CF3COO], 2[C4H9NO]' _chemical_formula_sum 'C70 H86 Cl2 Cu6 F9 N7 O7 S4' _chemical_formula_weight 1888.83 _space_group_crystal_system orthorhombic _space_group_IT_number 62 _space_group_name_Hall '-P 2ac 2n' _space_group_name_H-M_alt 'P n m a' _atom_sites_solution_hydrogens mixed _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 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 36.1356(2) _cell_length_b 16.4719(2) _cell_length_c 28.0985(3) _cell_measurement_reflns_used 14051 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 69.2450 _cell_measurement_theta_min 1.9850 _cell_volume 16724.8(3) _computing_cell_refinement 'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)' _computing_data_collection 'CrysAlisPro system (CCD 43.107a 64-bit (release 07-02-2024))' _computing_data_reduction 'CrysAlisPro 1.171.43.107a (Rigaku OD, 2024)' _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 293(2) _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type HyPix _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.973 _diffrn_measurement_details ; List of Runs (angles in degrees, time in seconds): # Type Start End Width t~exp~ \w \q \k \f Frames #-------------------------------------------------------------------------- 1 \w -144.00-103.00 0.50 3.37 -- -54.83-107.00 152.00 82 2 \w -142.00 -82.00 0.50 3.37 -- -54.83-112.00-111.00 120 3 \w -25.00 28.00 0.50 3.37 -- -54.83 23.00 144.00 106 4 \w 16.00 72.00 0.50 3.37 -- 54.83-112.00-111.00 112 5 \w -154.00-120.00 0.50 3.37 -- -104.00 -23.00 -20.00 68 6 \w -149.00-110.00 0.50 3.37 -- -104.00-112.00-111.00 78 7 \w 23.00 96.00 0.50 3.37 -- 109.67-112.00-111.00 146 8 \w 20.00 106.00 0.50 3.37 -- 109.67-107.00 152.00 172 9 \w -8.00 45.00 0.50 0.84 -- 0.00 -99.00 0.00 106 10 \w -93.00 -40.00 0.50 0.84 -- 0.00 178.00 -60.00 106 11 \w -23.00 9.00 0.50 3.37 -- -54.83 15.00-150.00 64 12 \w -5.00 21.00 0.50 3.37 -- -54.83 15.00 -90.00 52 13 \w -48.00 -22.00 0.50 3.37 -- -104.00 50.00 0.00 52 14 \w 25.00 55.00 0.50 3.37 -- 109.67 -50.00 30.00 60 15 \w 21.00 47.00 0.50 3.37 -- 109.67 -37.00 120.00 52 16 \w 25.00 71.00 0.50 3.37 -- 109.67 -63.00 150.00 92 17 \w 25.00 50.00 0.50 3.37 -- 109.67 -50.00-150.00 50 18 \w 20.00 48.00 0.50 3.37 -- 109.67 -37.00 60.00 56 19 \w 20.00 46.00 0.50 3.37 -- 109.67 -37.00 0.00 52 20 \w 22.00 48.00 0.50 3.37 -- 109.67 -37.00 -30.00 52 21 \w 20.00 45.00 0.50 3.37 -- 109.67 -37.00-150.00 50 ; _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix' _diffrn_measurement_method '\w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54184 _diffrn_reflns_av_R_equivalents 0.0322 _diffrn_reflns_av_unetI/netI 0.0332 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.973 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_h_min -44 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_number 51292 _diffrn_reflns_point_group_measured_fraction_full 0.994 _diffrn_reflns_point_group_measured_fraction_max 0.973 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 71.217 _diffrn_reflns_theta_min 3.342 _exptl_absorpt_coefficient_mu 3.796 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.62414 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.43.107a (Rigaku Oxford Diffraction, 2024) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour Yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 1.500 _exptl_crystal_description block _exptl_crystal_F_000 7712 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 2.483 _refine_diff_density_min -1.483 _refine_diff_density_rms 0.147 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.055 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 771 _refine_ls_number_reflns 16378 _refine_ls_number_restraints 964 _refine_ls_restrained_S_all 1.083 _refine_ls_R_factor_all 0.1215 _refine_ls_R_factor_gt 0.1032 _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^)+(0.1822P)^2^+79.5385P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.3038 _refine_ls_wR_factor_ref 0.3217 _reflns_Friedel_coverage 0.000 _reflns_number_gt 12404 _reflns_number_total 16378 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc07730j2.cif _cod_data_source_block Cu6-dpb _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 1573735 _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 0.600 _shelx_estimated_absorpt_t_min 0.600 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N5-C2_$1 = C65-C2 = C65_$1-C29 = C65-C29 = C65-C2 = N5-C2 1.39 with sigma of 0.01 C2_$1-C29 2.39 with sigma of 0.01 C65-C65_$1 2.39 with sigma of 0.01 C29-C2 2.39 with sigma of 0.01 C2-C2_$1 2.39 with sigma of 0.01 C65-N5 2.39 with sigma of 0.01 N5-C65_$1 2.39 with sigma of 0.01 C67-C7 = C17-C67 = C17-C27 = C17_$1-C27 = C17-C67 = C67_$1-C7 1.39 with sigma of 0.01 C7-C17 2.39 with sigma of 0.01 C67-C27 2.39 with sigma of 0.01 C17-C17_$1 2.39 with sigma of 0.01 C27-C67_$1 2.39 with sigma of 0.01 C17_$1-C7 2.39 with sigma of 0.01 C67_$1-C67 2.39 with sigma of 0.01 Cu7-O5 2.4 with sigma of 0.02 F2-C35 = F3-C35 1.34 with sigma of 0.02 F5-C35 1.33 with sigma of 0.02 O3-C69 1.25 with sigma of 0.02 O2-C69 1.24 with sigma of 0.02 C69-C35 1.55 with sigma of 0.02 C7-C29 1.53 with sigma of 0.01 F2-F5 = F5-F3 2.16 with sigma of 0.04 F2-F3 2.15 with sigma of 0.04 F2-C69 2.37 with sigma of 0.04 F5-C69 2.42 with sigma of 0.04 F3-C69 2.39 with sigma of 0.04 O3-O2 2.25 with sigma of 0.04 O3-C35 2.38 with sigma of 0.04 O2-C35 2.35 with sigma of 0.04 C35-F2 \\sim C35-F5 \\sim C35-F3 with sigma of 0.02 C69-F2 \\sim C69-F5 \\sim C69-F3 with sigma of 0.04 F2-F5 \\sim F5-F3 \\sim F3-F2 with sigma of 0.04 C69-O2 \\sim C69-O3 with sigma of 0.02 3. Restrained planarity N5, C2, C2_$1, C29, C65_$1, C65 with sigma of 0.1 C7, C17, C17_$1, C27, C67_$1, C67 with sigma of 0.1 O2, O3, C35, C69 with sigma of 0.1 4. 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 5. 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 F2 \\sim F3 \\sim F5 \\sim O2 \\sim O3 \\sim C35 \\sim C69: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A Uanis(C27) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02 6. Rigid body (RIGU) restrains F2, F3, F5, O2, O3, C35, C69 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004 7. Others Fixed Sof: H5A(0.5) H5B(0.5) H5C(0.5) H11A(0.5) H11B(0.5) H11C(0.5) H33A(0.5) H33B(0.5) H33C(0.5) H58A(0.5) H58B(0.5) H58C(0.5) 8.a Riding coordinates: C63(H63A,H63B,H63C) 8.b Secondary CH2 refined with riding coordinates: C61(H61A,H61B) 8.c Me refined with riding coordinates: C33(H33A,H33B,H33C), C58(H58A,H58B,H58C) 8.d Aromatic/amide H refined with riding coordinates: C1(H1), C4(H4), C8(H8), C10(H10), C32(H32), C34(H34), C38(H38), C40(H40), C12(H12), C14(H14), C18(H18), C20(H20), C22(H22), C24(H24), C28(H28), C30(H30), C2(H2), C13(H13), C17(H17), C25(H25), C44(H44), C46(H46), C50(H50), C52(H52), C47(H47), C51(H51), C65(H65), C67(H67), C70(H70), C71(H71), C37(H37), C19(H19) 8.e Fitted hexagon refined as free rotating group: N1(C1,C4,C6,C8,C10), N3(C32,C34,C36,C38,C40), N4(C12,C14,C16,C18,C20), N6(C22, C24,C26,C28,C30), C42(C44,C46,C48,C50,C52), C68(C70,C71,C9,C37,C19) 8.f Idealised Me refined as rotating group: C5(H5A,H5B,H5C), C11(H11A,H11B,H11C), C31(H31A,H31B,H31C), C39(H39A,H39B, H39C), C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C53(H53A,H53B,H53C), C55(H55A, H55B,H55C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C) ; _smtbx_masks_special_details ; A solvent mask was calculated and 1136 electrons were found in a volume of 4932\%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 240417_js_tus3_tit_auto_a.res in Pnma 240417_js_tus3_tit_auto.res created by SHELXL-2019/2 at 15:13:04 on 02-Oct-2024 REM Old TITL 240417_JS_TUS3_TIT_auto in Pnma REM SHELXT solution in Pnma: R1 0.244, Rweak 0.012, Alpha 0.052 REM 0.650 for 636 systematic absences, Orientation as input REM Formula found by SHELXT: C136 N17 O10 S12 Cu12 CELL 1.54184 36.1356 16.4719 28.0985 90 90 90 ZERR 8 0.0002 0.0002 0.0003 0 0 0 LATT 1 SYMM 0.5-X,-Y,0.5+Z SYMM -X,0.5+Y,-Z SYMM 0.5+X,0.5-Y,0.5-Z SFAC C H Cl Cu F N O S UNIT 560 688 16 48 72 56 56 32 EQIV $1 +X,0.5-Y,+Z DFIX 1.39 0.01 N5 C2_$1 C65 C2 C65_$1 C29 C65 C29 C65 C2 N5 C2 DELU SIMU 0.01 0.02 2 DFIX 2.39 0.01 C2_$1 C29 DFIX 2.39 0.01 C65 C65_$1 DFIX 2.39 0.01 C29 C2 DFIX 2.39 0.01 C2 C2_$1 DFIX 2.39 0.01 C65 N5 FLAT N5 C2 C2_$1 C29 C65_$1 C65 ISOR 0.01 0.02 C27 C17 C67 C7 C29 C65 C2 DFIX 2.39 0.01 N5 C65_$1 DFIX 1.39 0.01 C67 C7 C17 C67 C17 C27 C17_$1 C27 C17 C67 C67_$1 C7 DFIX 2.39 0.01 C7 C17 DFIX 2.39 0.01 C67 C27 DFIX 2.39 0.01 C17 C17_$1 DFIX 2.39 0.01 C27 C67_$1 DFIX 2.39 0.01 C17_$1 C7 DFIX 2.39 0.01 C67_$1 C67 FLAT C7 C17 C17_$1 C27 C67_$1 C67 DFIX 2.4 Cu7 O5 DFIX 1.34 F2 C35 F3 C35 DANG 2.16 F2 F5 F5 F3 DANG 2.15 F2 F3 DANG 2.37 F2 C69 DFIX 1.33 F5 C35 DANG 2.42 F5 C69 DANG 2.39 F3 C69 DFIX 1.25 O3 C69 DANG 2.25 O3 O2 DANG 2.38 O3 C35 DFIX 1.24 O2 C69 DANG 2.35 O2 C35 DFIX 1.55 C69 C35 SADI C35 F2 C35 F5 C35 F3 SADI 0.04 C69 F2 C69 F5 C69 F3 SADI 0.04 F2 F5 F5 F3 F3 F2 SADI C69 O2 C69 O3 FLAT O2 O3 C35 C69 RIGU F2 F3 F5 O2 O3 C35 C69 SIMU F2 F3 F5 O2 O3 C35 C69 DFIX 1.53 0.01 C7 C29 L.S. 4 PLAN 44 SIZE 0.15 0.15 0.15 CONF list 4 MORE -1 ABIN BOND $H fmap 2 acta OMIT 0 0 2 OMIT 0 0 4 OMIT 0 0 8 OMIT 0 2 0 OMIT 0 2 2 OMIT 0 3 3 OMIT 1 0 1 OMIT 1 0 3 OMIT 1 2 1 OMIT 1 2 3 OMIT 1 4 8 OMIT 2 0 0 OMIT 2 0 1 OMIT 2 0 2 OMIT 2 0 4 OMIT 2 1 1 OMIT 2 2 1 OMIT 2 2 2 OMIT 2 2 7 OMIT 3 0 1 OMIT 3 0 2 OMIT 3 1 3 OMIT 4 0 5 OMIT 4 1 0 OMIT 4 1 2 OMIT 4 1 4 OMIT 4 2 0 OMIT 4 6 0 OMIT 5 0 3 OMIT 5 0 4 OMIT 5 0 6 OMIT 5 0 7 OMIT 5 1 1 OMIT 5 1 3 OMIT 5 2 4 OMIT 6 0 0 OMIT 6 0 2 OMIT 6 0 5 OMIT 6 1 0 OMIT 7 1 1 OMIT 7 1 7 OMIT 8 0 2 OMIT 10 0 2 OMIT 10 0 6 OMIT 11 1 2 OMIT 12 1 3 OMIT 17 1 1 REM REM REM WGHT 0.182200 79.538506 FVAR 0.08404 CU1 4 0.457010 0.346261 0.789128 11.00000 0.01770 0.04461 = 0.04570 -0.00293 0.00274 -0.00165 CU2 4 0.850586 0.648266 0.886690 11.00000 0.02194 0.06929 = 0.04659 -0.00016 -0.00088 -0.00972 CU3 4 0.414050 0.250000 0.858463 10.50000 0.04555 0.06398 = 0.06058 0.00000 0.00718 0.00000 CU4 4 0.895392 0.750000 0.813922 10.50000 0.02242 0.04892 = 0.04622 0.00000 -0.00015 0.00000 CU5 4 0.350521 0.348599 0.793863 11.00000 0.01744 0.08639 = 0.07167 0.00493 0.00609 0.01245 CU6 4 -0.042813 0.652409 0.889792 11.00000 0.01439 0.06220 = 0.04706 -0.00291 -0.00093 0.00347 CU7 4 0.899270 0.750000 0.980287 10.50000 0.02176 0.20433 = 0.05937 0.00000 0.00005 0.00000 CU8 4 0.399555 0.250000 0.694160 10.50000 0.02420 0.06318 = 0.04669 0.00000 -0.00617 0.00000 S1 8 0.453726 0.250000 0.732621 10.50000 0.01581 0.04321 = 0.03856 0.00000 0.00179 0.00000 S2 8 0.404774 0.372860 0.827460 11.00000 0.02429 0.05756 = 0.05282 -0.00641 0.00747 0.00858 S3 8 0.847699 0.750000 0.938941 10.50000 0.01370 0.07306 = 0.04181 0.00000 0.00309 0.00000 S4 8 0.904679 0.632332 0.850097 11.00000 0.01635 0.04741 = 0.04912 -0.00283 -0.00551 0.00160 S5 8 0.348154 0.250000 0.738890 10.50000 0.01638 0.10050 = 0.06444 0.00000 -0.00676 0.00000 S6 8 0.953641 0.750000 0.944794 10.50000 0.01252 0.06326 = 0.03803 0.00000 -0.00357 0.00000 F1 5 0.867058 0.750000 0.652314 10.50000 0.08356 0.15054 = 0.04893 0.00000 0.00560 0.00000 F2 5 0.462189 0.333276 1.010509 11.00000 0.24443 0.23366 = 0.19363 -0.01476 -0.01702 -0.00333 F3 5 0.489801 0.214194 1.018350 11.00000 0.18342 0.24311 = 0.18787 0.02036 -0.03882 -0.01417 F4 5 0.818532 0.686847 0.669767 11.00000 0.14054 0.16159 = 0.07611 -0.03037 -0.01582 -0.07189 F5 5 0.429550 0.223052 1.021496 11.00000 0.19301 0.23733 = 0.18556 0.01112 -0.00132 0.01098 F6 5 0.891559 0.812659 1.153269 11.00000 0.10766 0.16383 = 0.11276 -0.05431 -0.05551 0.04813 F7 5 0.844033 0.750000 1.128980 10.50000 0.05288 0.25583 = 0.07622 0.00000 0.00367 0.00000 O1 7 0.881949 0.750000 0.744586 10.50000 0.04199 0.06791 = 0.04567 0.00000 -0.00281 0.00000 O2 7 0.487912 0.250000 0.924994 10.50000 0.10977 0.09311 = 0.12886 0.00000 -0.02395 0.00000 O3 7 0.425360 0.250000 0.929711 10.50000 0.10867 0.11181 = 0.08784 0.00000 0.00649 0.00000 O4 7 0.821572 0.750000 0.760767 10.50000 0.04724 0.09086 = 0.04529 0.00000 0.00435 0.00000 O5 7 0.896594 0.814040 1.058080 11.00000 0.07604 0.17882 = 0.08854 0.02915 0.02017 0.02680 AFIX 66 N1 6 0.505571 0.397537 0.806620 11.00000 0.02715 0.05161 = 0.05398 -0.00496 0.00041 -0.00648 C1 1 0.526646 0.357129 0.840553 11.00000 0.03222 0.06283 = 0.05708 -0.00083 -0.00564 -0.01467 AFIX 43 H1 2 0.516283 0.314955 0.858064 11.00000 -1.20000 AFIX 65 C4 1 0.563209 0.379754 0.848314 11.00000 0.03288 0.05855 = 0.06658 0.00602 -0.00965 -0.01115 AFIX 43 H4 2 0.577309 0.352718 0.871017 11.00000 -1.20000 AFIX 65 C6 1 0.578697 0.442788 0.822142 11.00000 0.03114 0.04817 = 0.06729 0.00170 -0.00767 -0.00691 C8 1 0.557623 0.483197 0.788209 11.00000 0.03083 0.05199 = 0.07772 0.00451 -0.00616 -0.00638 AFIX 43 H8 2 0.567986 0.525370 0.770698 11.00000 -1.20000 AFIX 65 C10 1 0.521059 0.460572 0.780447 11.00000 0.02632 0.05137 = 0.06988 -0.00052 -0.00354 -0.00817 AFIX 43 H10 2 0.506959 0.487609 0.757744 11.00000 -1.20000 AFIX 0 N2 6 0.297089 0.250000 0.235858 10.50000 0.06894 0.08627 = 0.06432 0.00000 -0.02744 0.00000 AFIX 66 N3 6 0.304075 0.407348 0.814342 11.00000 0.02943 0.09633 = 0.09704 0.02016 0.01908 0.01707 C32 1 0.282322 0.366917 0.847550 11.00000 0.02988 0.09608 = 0.09231 0.02668 0.01504 0.02403 AFIX 43 H32 2 0.292108 0.323676 0.864712 11.00000 -1.20000 AFIX 65 C34 1 0.245943 0.391116 0.855109 11.00000 0.02841 0.09004 = 0.09147 0.02180 0.01787 0.02292 AFIX 43 H34 2 0.231390 0.364065 0.877328 11.00000 -1.20000 AFIX 65 C36 1 0.231317 0.455745 0.829460 11.00000 0.03029 0.08616 = 0.09083 0.02757 0.01932 0.01810 C38 1 0.253069 0.496176 0.796251 11.00000 0.02991 0.09321 = 0.10139 0.03251 0.02614 0.01974 AFIX 43 H38 2 0.243283 0.539417 0.779089 11.00000 -1.20000 AFIX 65 C40 1 0.289448 0.471978 0.788691 11.00000 0.03008 0.09691 = 0.10936 0.02833 0.02460 0.02203 AFIX 43 H40 2 0.304002 0.499029 0.766472 11.00000 -1.20000 AFIX 66 N4 6 0.004571 0.596135 0.873352 11.00000 0.02040 0.06954 = 0.05279 -0.00839 -0.00135 0.00473 C12 1 0.019519 0.532418 0.899474 11.00000 0.02529 0.06978 = 0.05983 0.00081 0.00714 0.00368 AFIX 43 H12 2 0.005345 0.506594 0.922582 11.00000 -1.20000 AFIX 65 C14 1 0.055653 0.507296 0.891058 11.00000 0.02003 0.07230 = 0.06250 0.00576 0.00502 0.00309 AFIX 43 H14 2 0.065655 0.464665 0.908535 11.00000 -1.20000 AFIX 65 C16 1 0.076839 0.545893 0.856519 11.00000 0.02320 0.07721 = 0.05485 0.00350 0.00586 0.00892 C18 1 0.061891 0.609611 0.830397 11.00000 0.02485 0.07651 = 0.05504 0.00187 0.00387 0.00884 AFIX 43 H18 2 0.076066 0.635434 0.807289 11.00000 -1.20000 AFIX 65 C20 1 0.025757 0.634733 0.838813 11.00000 0.02307 0.07012 = 0.05389 -0.00363 -0.00242 0.00997 AFIX 43 H20 2 0.015755 0.677364 0.821336 11.00000 -1.20000 AFIX 0 N5 6 0.393575 0.250000 0.621978 10.50000 0.08465 0.17928 = 0.06153 0.00000 -0.03890 0.00000 AFIX 66 N6 6 0.804185 0.588302 0.869083 11.00000 0.03054 0.07869 = 0.05236 0.00326 -0.00516 -0.01717 C22 1 0.782588 0.627368 0.835152 11.00000 0.03023 0.07627 = 0.05221 0.00117 -0.00182 -0.01554 AFIX 43 H22 2 0.792179 0.671089 0.818228 11.00000 -1.20000 AFIX 65 C24 1 0.746657 0.601087 0.826516 11.00000 0.03021 0.06983 = 0.05292 0.00528 -0.00777 -0.01506 AFIX 43 H24 2 0.732208 0.627225 0.803813 11.00000 -1.20000 AFIX 65 C26 1 0.732323 0.535740 0.851810 11.00000 0.02522 0.07079 = 0.05538 0.00078 -0.00582 -0.00984 C28 1 0.753918 0.496674 0.885742 11.00000 0.02946 0.07145 = 0.06369 0.00932 -0.00721 -0.01365 AFIX 43 H28 2 0.744327 0.452952 0.902665 11.00000 -1.20000 AFIX 65 C30 1 0.789849 0.522954 0.894378 11.00000 0.02627 0.07892 = 0.06303 0.00743 -0.00759 -0.01303 AFIX 43 H30 2 0.804298 0.496816 0.917081 11.00000 -1.20000 AFIX 0 C2 1 0.388582 0.177840 0.598067 11.00000 0.15863 0.17756 = 0.10012 -0.01697 -0.03650 0.02910 AFIX 43 H2 2 0.390516 0.128876 0.614358 11.00000 -1.20000 AFIX 0 C3 1 0.404549 0.451476 0.874898 11.00000 0.05448 0.07513 = 0.05632 -0.01720 0.01133 0.01717 C5 1 0.530623 0.250000 0.722486 10.50000 0.01307 0.06144 = 0.05851 0.00000 0.00666 0.00000 PART -1 AFIX 137 H5A 2 0.526138 0.220221 0.751283 10.50000 -1.50000 H5B 2 0.537262 0.304882 0.730188 10.50000 -1.50000 H5C 2 0.550458 0.224898 0.705163 10.50000 -1.50000 AFIX 0 PART 0 C7 1 0.354695 0.250000 0.476590 10.50000 0.15818 0.14745 = 0.12214 0.00000 -0.02918 0.00000 C11 1 1.029565 0.750000 0.960765 10.50000 0.01735 0.08432 = 0.05464 0.00000 -0.00623 0.00000 PART -1 AFIX 137 H11A 2 1.028806 0.708638 0.936715 10.50000 -1.50000 H11B 2 1.049685 0.739355 0.982185 10.50000 -1.50000 H11C 2 1.033080 0.802007 0.946022 10.50000 -1.50000 AFIX 0 PART 0 C13 1 0.284056 0.250000 0.319489 10.50000 0.06428 0.11448 = 0.07025 0.00000 -0.02377 0.00000 AFIX 43 H13 2 0.265977 0.250000 0.343045 10.50000 -1.20000 AFIX 0 C15 1 0.303750 0.250000 0.703636 10.50000 0.02837 0.13487 = 0.08950 0.00000 -0.01803 0.00000 C17 1 0.333317 0.322309 0.407516 11.00000 0.18140 0.15226 = 0.12484 -0.00675 -0.03805 -0.01102 AFIX 43 H17 2 0.326828 0.370892 0.392863 11.00000 -1.20000 AFIX 0 C21 1 0.894317 0.750000 1.079534 10.50000 0.04758 0.15937 = 0.06224 0.00000 -0.00113 0.00000 C23 1 0.320158 0.250000 0.331714 10.50000 0.06413 0.09956 = 0.07228 0.00000 -0.02158 0.00000 C25 1 0.273670 0.250000 0.271327 10.50000 0.06322 0.10373 = 0.06912 0.00000 -0.02711 0.00000 AFIX 43 H25 2 0.248536 0.250000 0.264210 10.50000 -1.20000 AFIX 0 C27 1 0.330469 0.250000 0.382788 10.50000 0.10263 0.12131 = 0.08510 0.00000 -0.03022 0.00000 C29 1 0.373098 0.250000 0.526403 10.50000 0.15147 0.15103 = 0.11348 0.00000 -0.01757 0.00000 C31 1 0.303357 0.174439 0.673267 11.00000 0.07258 0.10482 = 0.12839 0.01423 -0.05605 -0.02437 AFIX 137 H31A 2 0.278582 0.164047 0.662542 11.00000 -1.50000 H31B 2 0.311983 0.129136 0.691677 11.00000 -1.50000 H31C 2 0.319256 0.182068 0.646263 11.00000 -1.50000 AFIX 0 C33 1 0.271190 0.250000 0.738560 10.50000 0.02425 0.26767 = 0.13355 0.00000 -0.01960 0.00000 PART -1 AFIX 33 H33A 2 0.271944 0.298474 0.757504 10.50000 -1.50000 H33B 2 0.248355 0.248173 0.721131 10.50000 -1.50000 H33C 2 0.272868 0.203354 0.758929 10.50000 -1.50000 AFIX 0 PART 0 C35 1 0.459913 0.250000 0.998672 10.50000 0.17776 0.21645 = 0.15305 0.00000 -0.02228 0.00000 C39 1 0.494125 0.174757 0.662481 11.00000 0.03706 0.07589 = 0.05717 -0.01730 0.01372 -0.00430 AFIX 137 H39A 2 0.495245 0.128205 0.682986 11.00000 -1.50000 H39B 2 0.514834 0.174052 0.641084 11.00000 -1.50000 H39C 2 0.471534 0.173439 0.644518 11.00000 -1.50000 AFIX 0 C41 1 0.838684 0.750000 0.681642 10.50000 0.05910 0.08260 = 0.04449 0.00000 -0.00202 0.00000 AFIX 66 C42 1 0.692602 0.510346 0.844183 11.00000 0.02755 0.06225 = 0.06741 0.00475 -0.00650 -0.01091 C44 1 0.666575 0.568641 0.831574 11.00000 0.03366 0.05325 = 0.06739 0.00240 -0.00913 -0.01081 AFIX 43 H44 2 0.673704 0.622536 0.827941 11.00000 -1.20000 AFIX 65 C46 1 0.629893 0.546384 0.824397 11.00000 0.02790 0.05027 = 0.06759 0.00340 -0.00697 -0.00452 AFIX 43 H46 2 0.612480 0.585388 0.815961 11.00000 -1.20000 AFIX 65 C48 1 0.619237 0.465831 0.829829 11.00000 0.02611 0.05132 = 0.07219 0.00715 -0.01055 -0.00813 C50 1 0.645264 0.407535 0.842437 11.00000 0.03284 0.05610 = 0.09861 0.00996 -0.01675 -0.00859 AFIX 43 H50 2 0.638134 0.353640 0.846071 11.00000 -1.20000 AFIX 65 C52 1 0.681946 0.429791 0.849614 11.00000 0.02923 0.05977 = 0.08985 0.01103 -0.01608 -0.00473 AFIX 43 H52 2 0.699359 0.390787 0.858050 11.00000 -1.20000 AFIX 0 C43 1 0.989958 0.825940 1.017550 11.00000 0.03308 0.09629 = 0.05177 -0.01066 -0.01501 0.00193 AFIX 137 H43A 2 0.989378 0.871955 0.996596 11.00000 -1.50000 H43B 2 1.011092 0.829876 1.038123 11.00000 -1.50000 H43C 2 0.967789 0.824927 1.036369 11.00000 -1.50000 AFIX 0 C45 1 0.882305 0.750000 1.127321 10.50000 0.04561 0.15289 = 0.05421 0.00000 -0.01462 0.00000 C47 1 0.345025 0.250000 0.293675 10.50000 0.05927 0.07045 = 0.07169 0.00000 -0.02291 0.00000 AFIX 43 H47 2 0.370322 0.250000 0.299762 10.50000 -1.20000 AFIX 0 C49 1 0.805882 0.828781 1.007151 11.00000 0.02989 0.15510 = 0.06011 -0.03509 0.00545 0.00891 AFIX 137 H49A 2 0.827388 0.828839 1.027210 11.00000 -1.50000 H49B 2 0.784021 0.831190 1.026514 11.00000 -1.50000 H49C 2 0.806605 0.875088 0.986426 11.00000 -1.50000 AFIX 0 C51 1 0.332905 0.250000 0.248050 10.50000 0.06686 0.06967 = 0.06476 0.00000 -0.01744 0.00000 AFIX 43 H51 2 0.350452 0.250000 0.223837 10.50000 -1.20000 AFIX 0 C53 1 0.443209 0.460940 0.895282 11.00000 0.07232 0.08223 = 0.06957 -0.03158 -0.00106 0.01464 AFIX 137 H53A 2 0.442569 0.498248 0.921517 11.00000 -1.50000 H53B 2 0.459497 0.481407 0.871105 11.00000 -1.50000 H53C 2 0.452011 0.409149 0.906116 11.00000 -1.50000 AFIX 0 C54 1 0.848046 0.750000 0.735142 10.50000 0.04735 0.06436 = 0.04276 0.00000 0.00018 0.00000 C55 1 0.937258 0.563820 0.771999 11.00000 0.02680 0.13083 = 0.09905 -0.06469 0.00170 -0.00385 AFIX 137 H55A 2 0.932328 0.614308 0.756153 11.00000 -1.50000 H55B 2 0.938013 0.520748 0.749003 11.00000 -1.50000 H55C 2 0.960647 0.567082 0.788090 11.00000 -1.50000 AFIX 0 C56 1 0.495304 0.250000 0.691684 10.50000 0.02068 0.05316 = 0.04394 0.00000 0.00572 0.00000 C57 1 0.378713 0.425127 0.914637 11.00000 0.08048 0.10431 = 0.06123 -0.02188 0.02099 0.01175 AFIX 137 H57A 2 0.389441 0.380138 0.931411 11.00000 -1.50000 H57B 2 0.355355 0.409078 0.901354 11.00000 -1.50000 H57C 2 0.375013 0.469511 0.936262 11.00000 -1.50000 AFIX 0 C58 1 0.770789 0.750000 0.944807 10.50000 0.01441 0.12853 = 0.04290 0.00000 0.00724 0.00000 PART -1 AFIX 33 H58A 2 0.770396 0.798753 0.926093 10.50000 -1.50000 H58B 2 0.771520 0.703674 0.924097 10.50000 -1.50000 H58C 2 0.748937 0.747573 0.964184 10.50000 -1.50000 AFIX 0 PART 0 C59 1 0.390508 0.530336 0.852435 11.00000 0.09819 0.07157 = 0.06761 -0.02229 0.00779 0.03159 AFIX 137 H59A 2 0.405569 0.543731 0.825408 11.00000 -1.50000 H59B 2 0.391840 0.573400 0.875393 11.00000 -1.50000 H59C 2 0.365311 0.523335 0.842416 11.00000 -1.50000 AFIX 0 C60 1 0.870611 0.538567 0.780775 11.00000 0.02802 0.05806 = 0.07815 -0.02185 -0.00735 -0.00402 AFIX 137 H60A 2 0.851557 0.520280 0.802034 11.00000 -1.50000 H60B 2 0.873626 0.499895 0.755511 11.00000 -1.50000 H60C 2 0.863793 0.590250 0.767644 11.00000 -1.50000 AFIX 0 C62 1 0.805288 0.750000 0.976951 10.50000 0.01597 0.10913 = 0.04721 0.00000 0.00018 0.00000 C63 1 0.913671 0.470661 0.837190 11.00000 0.15325 0.06111 = 0.11240 -0.01865 -0.05487 0.02834 AFIX 3 H63A 2 0.907121 0.484321 0.869320 11.00000 -1.50000 H63B 2 0.893441 0.438091 0.825920 11.00000 -1.50000 H63C 2 0.938791 0.451771 0.836320 11.00000 -1.50000 AFIX 0 C64 1 0.992462 0.750000 0.988941 10.50000 0.01754 0.06949 = 0.04701 0.00000 -0.00679 0.00000 C65 1 0.380665 0.177977 0.549688 11.00000 0.17648 0.17064 = 0.11341 -0.01776 -0.03586 0.02977 AFIX 43 H65 2 0.380456 0.129344 0.532877 11.00000 -1.20000 AFIX 0 C66 1 0.906880 0.546938 0.807970 11.00000 0.03407 0.05634 = 0.07204 -0.02156 -0.01339 0.00591 C67 1 0.345822 0.322389 0.454072 11.00000 0.19905 0.16298 = 0.13128 -0.00249 -0.03724 -0.01242 AFIX 43 H67 2 0.348291 0.371244 0.470355 11.00000 -1.20000 AFIX 66 C68 1 0.191027 0.480818 0.836604 11.00000 0.02787 0.08439 = 0.08001 0.02492 0.01796 0.01730 C70 1 0.171033 0.514977 0.799389 11.00000 0.02975 0.09105 = 0.07368 0.01795 0.01324 0.01405 AFIX 43 H70 2 0.182383 0.524031 0.770162 11.00000 -1.20000 AFIX 65 C71 1 0.134074 0.535601 0.805856 11.00000 0.02738 0.09259 = 0.07121 0.02121 0.00863 0.01173 AFIX 43 H71 2 0.120696 0.558455 0.780957 11.00000 -1.20000 AFIX 65 C9 1 0.117109 0.522068 0.849540 11.00000 0.01927 0.07757 = 0.06638 0.01207 0.01034 0.00988 C37 1 0.137103 0.487910 0.886755 11.00000 0.02349 0.08911 = 0.07111 0.01547 0.01366 0.01443 AFIX 43 H37 2 0.125752 0.478855 0.915982 11.00000 -1.20000 AFIX 65 C19 1 0.174062 0.467284 0.880289 11.00000 0.02811 0.08920 = 0.07406 0.02693 0.01090 0.01469 AFIX 43 H19 2 0.187439 0.444430 0.905189 11.00000 -1.20000 AFIX 0 C69 1 0.457286 0.250000 0.945116 10.50000 0.11717 0.15304 = 0.14466 0.00000 -0.01945 0.00000 CL1 3 0.441101 0.477865 0.520165 11.00000 0.06007 0.12476 = 0.09311 -0.01558 -0.00047 0.00633 CL2 3 0.361893 0.503309 0.515885 11.00000 0.05571 0.18913 = 0.10394 -0.00899 0.00696 0.01282 C61 1 0.404000 0.546893 0.521285 11.00000 0.06922 0.11147 = 0.08295 -0.03425 -0.01336 0.00922 AFIX 23 H61A 2 0.404817 0.576799 0.551005 11.00000 -1.20000 H61B 2 0.407216 0.585620 0.495610 11.00000 -1.20000 AFIX 0 HKLF 4 REM 240417_js_tus3_tit_auto_a.res in Pnma REM wR2 = 0.3217, GooF = S = 1.055, Restrained GooF = 1.083 for all data REM R1 = 0.1032 for 12404 Fo > 4sig(Fo) and 0.1215 for all 16378 data REM 771 parameters refined using 964 restraints END WGHT 0.1822 79.5373 REM Highest difference peak 2.483, deepest hole -1.483, 1-sigma level 0.147 Q1 1 0.9014 0.8144 0.9593 11.00000 0.05 2.48 Q2 1 0.3880 0.2500 0.8468 10.50000 0.05 2.47 Q3 1 0.3632 0.2763 0.3973 11.00000 0.05 2.37 Q4 1 0.3750 0.2758 0.4443 11.00000 0.05 2.25 Q5 1 0.4030 0.2151 0.5938 11.00000 0.05 1.52 Q6 1 0.3933 0.2141 0.5463 11.00000 0.05 1.13 Q7 1 0.3106 0.3100 0.4193 11.00000 0.05 1.12 Q8 1 0.3557 0.1714 0.5613 11.00000 0.05 1.11 Q9 1 0.3238 0.3176 0.4628 11.00000 0.05 1.07 Q10 1 0.4261 0.2500 0.9737 10.50000 0.05 1.07 Q11 1 0.4314 0.2500 0.2013 10.50000 0.05 0.94 Q12 1 0.3953 0.2165 0.6282 11.00000 0.05 0.94 Q13 1 0.4599 0.2500 0.9043 10.50000 0.05 0.93 Q14 1 0.9037 0.8281 1.0859 11.00000 0.05 0.88 Q15 1 0.3498 0.3330 0.7706 11.00000 0.05 0.88 Q16 1 0.3685 0.1714 0.6086 11.00000 0.05 0.87 Q17 1 0.8553 0.6144 0.9002 11.00000 0.05 0.81 Q18 1 0.4305 0.4093 0.5631 11.00000 0.05 0.81 Q19 1 0.0547 0.7500 0.7262 10.50000 0.05 0.79 Q20 1 -0.0463 0.6142 0.9055 11.00000 0.05 0.79 Q21 1 0.4957 0.2500 0.9744 10.50000 0.05 0.78 Q22 1 0.4571 0.3701 0.8104 11.00000 0.05 0.76 Q23 1 0.2726 0.3062 0.7347 11.00000 0.05 0.76 Q24 1 0.4023 0.2918 0.7119 11.00000 0.05 0.76 Q25 1 0.0178 0.5470 0.8893 11.00000 0.05 0.75 Q26 1 0.4036 0.3445 0.8414 11.00000 0.05 0.73 Q27 1 0.5181 0.4390 0.7888 11.00000 0.05 0.70 Q28 1 0.7901 0.5508 0.8875 11.00000 0.05 0.70 Q29 1 0.5153 0.2239 0.9503 11.00000 0.05 0.70 Q30 1 0.7899 0.6109 0.8410 11.00000 0.05 0.70 Q31 1 0.4019 0.2500 0.6661 10.50000 0.05 0.69 Q32 1 0.8966 0.7500 0.8455 10.50000 0.05 0.68 Q33 1 0.4570 0.3243 0.8104 11.00000 0.05 0.67 Q34 1 0.5218 0.3799 0.8320 11.00000 0.05 0.66 Q35 1 0.4571 0.3736 0.7706 11.00000 0.05 0.64 Q36 1 0.8546 0.6112 0.8698 11.00000 0.05 0.63 Q37 1 0.3482 0.2500 0.7203 10.50000 0.05 0.63 Q38 1 0.9040 0.6016 0.8242 11.00000 0.05 0.63 Q39 1 0.3701 0.5164 0.5593 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39 8 4 -4.4907 -0.1539 39 8 5 -3.3267 -0.1339 39 8 6 -3.8807 -0.3768 39 8 7 -0.1442 0.5129 39 8 8 -3.9237 -0.2258 39 8 9 -1.7497 0.2591 39 9 1 -3.3461 -0.8371 39 9 2 3.7809 0.2127 39 9 3 -1.9450 0.6170 39 9 4 4.5691 0.2714 39 9 5 2.8484 -0.1670 40 0 0 12.5540 -0.6849 40 0 1 -3.9443 -1.8283 40 0 2 3.2925 0.0734 40 0 3 -1.0258 0.7458 40 0 4 6.2074 -0.1341 40 0 5 1.5801 -0.1882 40 0 6 -3.1121 0.6451 40 0 7 0.9504 -0.4715 40 0 8 0.9563 -0.2266 40 0 9 1.9310 0.8999 40 0 10 -1.8626 -0.1153 40 0 11 -2.5171 -0.7104 40 0 12 -1.6065 0.0155 40 0 13 2.1199 0.0001 40 0 14 5.8832 0.6232 40 1 0 5.6155 -0.9168 40 1 1 -14.2937 -0.6445 40 1 2 -6.4242 1.0421 40 1 3 -1.1170 -0.1756 40 1 4 2.0722 -0.2067 40 1 5 -10.4122 -0.2260 40 1 6 -5.4788 0.1403 40 1 7 0.1426 -0.0029 40 1 8 -0.6625 0.1685 40 1 9 -1.6217 -0.0321 40 1 10 2.1961 -0.3141 40 1 11 -1.2813 -0.0852 40 1 12 -0.8125 0.1346 40 1 13 4.8855 -0.2851 40 1 14 5.8702 0.2516 40 2 0 5.1056 2.5731 40 2 1 -2.8696 0.9012 40 2 2 7.5552 0.7235 40 2 3 -9.4269 -0.6614 40 2 4 1.8826 0.6089 40 2 5 -3.2382 0.2802 40 2 6 2.1817 -0.4058 40 2 7 -4.8733 0.3931 40 2 8 -0.1606 -0.0617 40 2 9 -1.7592 0.1268 40 2 10 -2.4190 0.4422 40 2 11 1.3977 -0.1980 40 2 12 -0.6921 -0.0864 40 2 13 -4.2192 0.0043 40 2 14 -1.1011 -0.2262 40 3 0 -3.9076 -0.7939 40 3 1 5.7512 -0.6171 40 3 2 7.8204 0.5671 40 3 3 -1.9564 0.2556 40 3 4 0.9644 0.1976 40 3 5 3.6744 -0.0426 40 3 6 -4.0643 -0.0876 40 3 7 -0.3857 -0.1573 40 3 8 -5.3159 0.1856 40 3 9 -3.7209 0.1747 40 3 10 -2.0292 -0.1900 40 3 11 3.5510 0.0374 40 3 12 -0.8678 0.3021 40 3 13 0.7112 0.3124 40 3 14 -0.1874 -0.3049 40 4 0 -2.3293 -0.6245 40 4 1 -2.9531 0.6885 40 4 2 10.3344 1.0759 40 4 3 -6.5240 0.1872 40 4 4 -0.4993 0.1347 40 4 5 -8.8629 -0.2455 40 4 6 0.7481 0.2451 40 4 7 5.2008 0.1782 40 4 8 -3.1636 0.2155 40 4 9 -2.2020 -0.1060 40 4 10 4.6143 0.1040 40 4 11 -5.1776 0.2868 40 4 12 -0.9263 -0.0659 40 4 13 -1.0868 0.2962 40 5 0 -3.0149 1.0061 40 5 1 -0.7298 1.1029 40 5 2 -3.3904 -0.5843 40 5 3 -4.6824 -0.3257 40 5 4 7.0232 0.2577 40 5 5 -1.6447 -0.0998 40 5 6 9.3255 -0.1887 40 5 7 4.7870 -0.0198 40 5 8 0.6636 -0.2912 40 5 9 4.2948 0.2145 40 5 10 0.2382 0.1960 40 5 11 -4.6675 0.0316 40 5 12 3.9972 0.3743 40 6 0 8.6810 1.2388 40 6 1 8.0929 -0.0691 40 6 2 -5.4270 -0.4211 40 6 3 9.3381 -0.0672 40 6 4 14.7227 0.2106 40 6 5 -1.5389 -0.1610 40 6 6 7.7482 -0.2579 40 6 7 -16.8528 0.2916 40 6 8 7.6315 -0.0383 40 6 9 -9.9716 0.3822 40 6 10 -3.1802 -0.3347 40 7 0 2.0107 -0.6839 40 7 1 -3.9368 -0.2828 40 7 2 1.6021 -0.1817 40 7 3 -7.3548 -0.1642 40 7 4 1.9553 -0.0352 40 7 5 -8.3969 0.0863 40 7 6 5.6555 0.1244 40 7 7 -4.1306 -0.1584 40 7 8 5.8998 0.2221 40 8 0 -7.5054 -2.0559 40 8 1 -1.5273 -0.7141 40 8 2 -5.3044 -0.0972 40 8 3 9.4258 0.1889 40 8 4 -2.4202 -0.0119 40 8 5 5.3106 0.5013 40 8 6 3.4603 0.0360 41 0 1 -4.5637 -0.0563 41 0 2 1.9362 1.0934 41 0 3 -5.6933 -0.0767 41 0 4 -4.3459 -1.0464 41 0 5 -12.5639 -0.1166 41 0 6 -4.0906 0.7280 41 0 7 0.5699 -0.2605 41 0 8 -3.6155 -0.3790 41 0 9 -2.9787 -0.3098 41 0 10 -3.0144 -0.2677 41 0 11 8.3799 0.1719 41 0 12 -1.0898 0.6567 41 0 13 0.2793 -0.3309 41 1 1 1.6601 0.3018 41 1 2 -1.3284 0.0599 41 1 3 5.4440 -1.0631 41 1 4 -4.1013 0.2257 41 1 5 -3.4883 0.7660 41 1 6 0.1542 -0.0341 41 1 7 4.7987 -0.6042 41 1 8 -2.9825 0.0278 41 1 9 -5.8914 -0.3874 41 1 10 -1.5872 -0.1755 41 1 11 5.5126 0.2451 41 1 12 -0.8120 0.1728 41 1 13 -0.8139 -0.4583 41 2 1 -0.6821 -0.6612 41 2 2 5.1291 0.0717 41 2 3 -3.1475 -0.2945 41 2 4 4.6452 0.2918 41 2 5 1.6997 -0.3068 41 2 6 -1.0857 0.0266 41 2 7 -3.7116 0.3646 41 2 8 0.5411 -0.1769 41 2 9 6.1284 -0.3631 41 2 10 -1.6666 -0.0814 41 2 11 0.9333 -0.1842 41 2 12 2.8148 -0.6852 41 3 1 2.9105 -0.2358 41 3 2 -1.1243 0.2141 41 3 3 -7.0184 0.0626 41 3 4 -2.7138 -0.2251 41 3 5 2.3987 -0.1118 41 3 6 -2.0638 0.1488 41 3 7 -1.0886 0.2378 41 3 8 3.5199 0.0239 41 3 9 4.0441 0.3453 41 3 10 2.7411 0.0112 41 3 11 -0.3241 -0.1923 41 3 12 -1.4804 -0.5403 41 4 1 -3.8292 -1.3976 41 4 2 5.1154 0.0296 41 4 3 -7.5422 -0.0670 41 4 4 14.3907 0.2152 41 4 5 -4.1745 -0.1737 41 4 6 8.8610 0.0024 41 4 7 -0.2027 -0.0409 41 4 8 2.9379 -0.2394 41 4 9 -4.3543 0.0325 41 4 10 5.6606 -0.1059 41 4 11 0.5616 -0.0235 41 5 1 8.1096 0.2812 41 5 2 -7.8171 0.1369 41 5 3 1.7593 -0.2747 41 5 4 -2.0000 0.1274 41 5 5 -13.0575 -0.0201 41 5 6 -7.1799 0.5709 41 5 7 -8.9066 -0.0733 41 5 8 -0.2710 -0.3551 41 5 9 -0.6961 -0.0087 41 5 10 1.8281 -0.0976 41 6 1 -2.9767 0.8158 41 6 2 -0.2329 -0.4924 41 6 3 -6.9716 -0.4040 41 6 4 -2.7829 -0.1448 41 6 5 -15.6136 0.3345 41 6 6 9.3564 -0.5984 41 6 7 -10.2874 -0.2174 41 6 8 5.1552 -0.2252 41 7 1 10.9123 0.1743 41 7 2 -2.8392 0.0072 41 7 3 9.3236 -0.0181 41 7 4 -4.6553 0.0661 41 7 5 1.9637 -0.5272 42 0 0 6.1360 -0.2495 42 0 1 -0.1485 -1.5506 42 0 2 -6.8866 0.4989 42 0 3 0.6499 1.3151 42 0 4 6.6883 -0.4613 42 0 5 5.7990 0.1063 42 0 6 1.2405 -0.2220 42 0 7 1.2897 -0.2762 42 0 8 2.6846 0.3532 42 0 9 1.0709 0.4432 42 0 10 3.6880 0.3356 42 0 11 2.8207 -0.0870 42 1 0 -0.4054 -0.8723 42 1 1 4.8614 0.4027 42 1 2 -8.1290 0.3807 42 1 3 7.5004 -0.2760 42 1 4 3.0391 -0.4273 42 1 5 2.6333 -0.2281 42 1 6 -5.0222 -0.7311 42 1 7 -2.7060 -0.0472 42 1 8 0.0883 0.1321 42 1 9 0.7024 -0.5638 42 1 10 -2.6697 -0.1136 42 1 11 0.2837 0.3501 42 2 0 -9.4614 -0.2565 42 2 1 0.4430 0.4665 42 2 2 1.8657 -0.3705 42 2 3 0.4753 -0.4022 42 2 4 -5.7339 0.3749 42 2 5 -0.3249 -0.1507 42 2 6 1.0272 0.0861 42 2 7 -0.3538 -0.6694 42 2 8 -1.1693 -0.0991 42 2 9 -1.6247 -0.0121 42 2 10 -3.6568 0.1859 42 3 0 -0.9849 -0.5260 42 3 1 -6.6111 -0.8468 42 3 2 5.4657 0.0190 42 3 3 -0.5291 0.3550 42 3 4 -0.3889 -0.1468 42 3 5 -1.1529 -0.0430 42 3 6 -1.8429 -0.2028 42 3 7 3.5916 -0.1314 42 3 8 0.6625 -0.0622 42 3 9 -5.7848 -0.0310 42 4 0 -3.0766 1.6352 42 4 1 -2.0260 0.0993 42 4 2 2.9372 0.6472 42 4 3 0.0682 -0.4006 42 4 4 4.3350 -0.0094 42 4 5 -6.4913 -0.0910 42 4 6 2.9417 0.1486 42 4 7 -0.3727 0.4507 42 4 8 2.6544 0.0380 42 5 0 -7.0355 0.4961 42 5 1 10.4882 0.2750 42 5 2 -9.4653 -0.0100 42 5 3 4.6095 -0.5369 42 5 4 0.5870 0.5380 42 5 5 7.3793 0.1716 42 5 6 6.9970 0.0991 42 5 7 -0.2360 -0.0423 42 6 0 4.5253 -0.6683 42 6 1 0.9655 -0.2787 42 6 2 -3.1431 -0.1096 42 6 3 -9.4002 0.3047 42 6 4 8.2419 0.2318 43 0 1 -2.8844 0.2167 43 0 2 2.5641 0.3799 43 0 3 5.5342 -0.3845 43 0 4 4.2171 -1.4205 43 0 5 -0.1966 0.5976 43 0 6 -1.6737 0.6593 43 0 7 2.1424 -0.0784 43 0 8 6.9166 0.2649 43 1 1 5.9159 0.4155 43 1 2 -1.3652 -0.5750 43 1 3 0.3642 -0.3994 43 1 4 -1.1684 0.2749 43 1 5 -2.8918 0.8864 43 1 6 3.8845 -0.3125 43 1 7 4.3148 0.7782 43 1 8 2.6520 0.5288 43 2 1 1.0350 -0.2324 43 2 2 -1.3018 -1.1206 43 2 3 -1.1122 0.3659 43 2 4 -3.1622 0.1751 43 2 5 4.9403 -0.7107 43 2 6 2.8873 0.1978 43 2 7 -1.4345 -0.1494 43 3 1 -2.8530 -0.2950 43 3 2 5.3882 -0.1542 43 3 3 -0.1985 0.0324 43 3 4 0.2455 -0.1186 43 3 5 4.4946 0.0622 43 3 6 -3.8605 -0.1234 43 4 1 5.3184 -0.7804 43 4 2 -4.4684 0.1472 43 4 3 -0.6092 -0.1631 43 4 4 -2.0725 -0.1321 43 4 5 -1.2197 -0.1193 44 0 0 5.8084 -0.7821 44 0 1 -0.1732 -1.0003 44 0 2 -2.7520 0.5076 44 0 3 -9.5707 0.3967 44 0 4 -0.6631 0.2962 44 1 0 -5.8127 -0.4639 44 1 1 -3.0102 0.9866 44 1 2 0.4729 0.6222 44 1 3 -4.6832 -0.0395 44 1 4 2.5335 0.1971 44 2 0 1.2374 0.4439 44 2 1 -1.5793 1.1337 44 2 2 2.3528 -0.0237 0 0 0 0.0 0.0 ; _shelx_fab_checksum 95152 _olex2_submission_special_instructions 'No special instructions were received' _oxdiff_exptl_absorpt_empirical_details ; Empirical correction (ABSPACK) includes: - Absorption correction using spherical harmonics - Frame scaling ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -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 0.45701(2) 0.34626(6) 0.78913(3) 0.0360(3) Uani 1 1 d . U . . . Cu2 Cu 0.85059(3) 0.64827(7) 0.88669(4) 0.0459(3) Uani 1 1 d . U . . . Cu3 Cu 0.41405(5) 0.250000 0.85846(6) 0.0567(4) Uani 1 2 d S TU P . . Cu4 Cu 0.89539(3) 0.750000 0.81392(5) 0.0392(3) Uani 1 2 d S TU P . . Cu5 Cu 0.35052(3) 0.34860(8) 0.79386(5) 0.0585(4) Uani 1 1 d . U . . . Cu6 Cu -0.04281(2) 0.65241(6) 0.88979(3) 0.0412(3) Uani 1 1 d . U . . . Cu7 Cu 0.89927(4) 0.750000 0.98029(7) 0.0952(9) Uani 1 2 d DS TU P . . Cu8 Cu 0.39956(4) 0.250000 0.69416(5) 0.0447(4) Uani 1 2 d S TU P . . S1 S 0.45373(5) 0.250000 0.73262(7) 0.0325(4) Uani 1 2 d S TU P . . S2 S 0.40477(4) 0.37286(12) 0.82746(6) 0.0449(4) Uani 1 1 d . U . . . S3 S 0.84770(5) 0.750000 0.93894(8) 0.0429(6) Uani 1 2 d S TU P . . S4 S 0.90468(4) 0.63233(10) 0.85010(6) 0.0376(4) Uani 1 1 d . U . . . S5 S 0.34815(6) 0.250000 0.73889(11) 0.0604(8) Uani 1 2 d S TU P . . S6 S 0.95364(5) 0.750000 0.94479(8) 0.0379(5) Uani 1 2 d S TU P . . F1 F 0.8671(2) 0.750000 0.6523(3) 0.094(3) Uani 1 2 d S TU P . . F2 F 0.4622(5) 0.3333(6) 1.0105(5) 0.224(4) Uani 1 1 d D U . . . F3 F 0.4898(3) 0.2142(7) 1.0184(4) 0.205(4) Uani 1 1 d D U . . . F4 F 0.8185(2) 0.6868(5) 0.6698(2) 0.126(3) Uani 1 1 d . U . . . F5 F 0.4296(3) 0.2231(8) 1.0215(4) 0.205(5) Uani 1 1 d D U . . . F6 F 0.8916(2) 0.8127(5) 1.1533(3) 0.128(3) Uani 1 1 d . U . . . F7 F 0.8440(2) 0.750000 1.1290(3) 0.128(4) Uani 1 2 d S TU P . . O1 O 0.8819(2) 0.750000 0.7446(2) 0.0519(16) Uani 1 2 d S TU P . . O2 O 0.4879(4) 0.250000 0.9250(5) 0.111(3) Uani 1 2 d DS TU P . . O3 O 0.4254(3) 0.250000 0.9297(4) 0.103(3) Uani 1 2 d DS TU P . . O4 O 0.8216(2) 0.750000 0.7608(3) 0.061(2) Uani 1 2 d S TU P . . O5 O 0.8966(2) 0.8140(7) 1.0581(3) 0.114(3) Uani 1 1 d D U . . . N1 N 0.50557(8) 0.3975(3) 0.80662(15) 0.0442(12) Uani 1 1 d G U . . . C1 C 0.52665(11) 0.3571(3) 0.84055(16) 0.0507(16) Uani 1 1 d G U . . . H1 H 0.516283 0.314955 0.858064 0.061 Uiso 1 1 calc R U . . . C4 C 0.56321(11) 0.3798(3) 0.84831(17) 0.0527(16) Uani 1 1 d G U . . . H4 H 0.577309 0.352718 0.871017 0.063 Uiso 1 1 calc R U . . . C6 C 0.57870(8) 0.4428(3) 0.82214(18) 0.0489(15) Uani 1 1 d G U . . . C8 C 0.55762(11) 0.4832(3) 0.78821(18) 0.0535(16) Uani 1 1 d G U . . . H8 H 0.567986 0.525370 0.770698 0.064 Uiso 1 1 calc R U . . . C10 C 0.52106(10) 0.4606(3) 0.78045(15) 0.0492(15) Uani 1 1 d G U . . . H10 H 0.506959 0.487609 0.757744 0.059 Uiso 1 1 calc R U . . . N2 N 0.2971(3) 0.250000 0.2359(4) 0.073(2) Uani 1 2 d S TU P . . N3 N 0.30407(10) 0.4073(4) 0.8143(2) 0.0743(19) Uani 1 1 d G U . . . C32 C 0.28232(12) 0.3669(3) 0.8476(2) 0.073(2) Uani 1 1 d G U . . . H32 H 0.292108 0.323676 0.864712 0.087 Uiso 1 1 calc R U . . . C34 C 0.24594(12) 0.3911(4) 0.8551(2) 0.070(2) Uani 1 1 d G U . . . H34 H 0.231390 0.364065 0.877328 0.084 Uiso 1 1 calc R U . . . C36 C 0.23132(10) 0.4557(4) 0.8295(2) 0.069(2) Uani 1 1 d G U . . . C38 C 0.25307(13) 0.4962(4) 0.7963(2) 0.075(2) Uani 1 1 d G U . . . H38 H 0.243283 0.539417 0.779089 0.090 Uiso 1 1 calc R U . . . C40 C 0.28945(12) 0.4720(4) 0.7887(2) 0.079(2) Uani 1 1 d G U . . . H40 H 0.304002 0.499029 0.766472 0.095 Uiso 1 1 calc R U . . . N4 N 0.00457(8) 0.5961(3) 0.87335(15) 0.0476(13) Uani 1 1 d G U . . . C12 C 0.01952(10) 0.5324(3) 0.89947(15) 0.0516(16) Uani 1 1 d G U . . . H12 H 0.005345 0.506594 0.922582 0.062 Uiso 1 1 calc R U . . . C14 C 0.05565(11) 0.5073(3) 0.89106(17) 0.0516(16) Uani 1 1 d G U . . . H14 H 0.065655 0.464665 0.908535 0.062 Uiso 1 1 calc R U . . . C16 C 0.07684(8) 0.5459(3) 0.85652(17) 0.0518(15) Uani 1 1 d G U . . . C18 C 0.06189(10) 0.6096(3) 0.83040(15) 0.0521(16) Uani 1 1 d G U . . . H18 H 0.076066 0.635434 0.807289 0.063 Uiso 1 1 calc R U . . . C20 C 0.02576(10) 0.6347(3) 0.83881(15) 0.0490(15) Uani 1 1 d G U . . . H20 H 0.015755 0.677364 0.821336 0.059 Uiso 1 1 calc R U . . . N5 N 0.3936(4) 0.250000 0.6220(3) 0.108(4) Uani 1 2 d DS TU P . . N6 N 0.80418(9) 0.5883(3) 0.86908(16) 0.0539(14) Uani 1 1 d G U . . . C22 C 0.78259(11) 0.6274(3) 0.83515(16) 0.0529(16) Uani 1 1 d G U . . . H22 H 0.792179 0.671089 0.818228 0.063 Uiso 1 1 calc R U . . . C24 C 0.74666(10) 0.6011(3) 0.82652(16) 0.0510(16) Uani 1 1 d G U . . . H24 H 0.732208 0.627225 0.803813 0.061 Uiso 1 1 calc R U . . . C26 C 0.73232(9) 0.5357(3) 0.85181(17) 0.0505(15) Uani 1 1 d G U . . . C28 C 0.75392(11) 0.4967(3) 0.88574(17) 0.0549(17) Uani 1 1 d G U . . . H28 H 0.744327 0.452952 0.902665 0.066 Uiso 1 1 calc R U . . . C30 C 0.78985(10) 0.5230(3) 0.89438(16) 0.0561(17) Uani 1 1 d G U . . . H30 H 0.804298 0.496816 0.917081 0.067 Uiso 1 1 calc R U . . . C2 C 0.3886(3) 0.1778(3) 0.5981(3) 0.145(4) Uani 1 1 d D U . . . H2 H 0.390516 0.128876 0.614358 0.175 Uiso 1 1 calc R U . . . C3 C 0.4045(2) 0.4515(6) 0.8749(3) 0.0620(18) Uani 1 1 d . U . . . C5 C 0.5306(2) 0.250000 0.7225(4) 0.044(2) Uani 1 2 d S TU P . . H5A H 0.526138 0.220221 0.751283 0.067 Uiso 0.5 1 calc R U P A -1 H5B H 0.537262 0.304882 0.730188 0.067 Uiso 0.5 1 calc R U P A -1 H5C H 0.550458 0.224898 0.705163 0.067 Uiso 0.5 1 calc R U P A -1 C7 C 0.3547(6) 0.250000 0.4766(4) 0.143(4) Uani 1 2 d DS TU P . . C11 C 1.0296(2) 0.750000 0.9608(4) 0.052(3) Uani 1 2 d S TU P . . H11A H 1.028806 0.708638 0.936715 0.078 Uiso 0.5 1 calc R U P B -1 H11B H 1.049685 0.739355 0.982185 0.078 Uiso 0.5 1 calc R U P B -1 H11C H 1.033080 0.802007 0.946022 0.078 Uiso 0.5 1 calc R U P B -1 C13 C 0.2841(4) 0.250000 0.3195(5) 0.083(3) Uani 1 2 d S TU P . . H13 H 0.265977 0.250000 0.343045 0.100 Uiso 1 2 calc R U P . . C15 C 0.3037(3) 0.250000 0.7036(6) 0.084(3) Uani 1 2 d S TU P . . C17 C 0.3333(4) 0.3223(3) 0.4075(4) 0.153(4) Uani 1 1 d D U . . . H17 H 0.326828 0.370892 0.392863 0.183 Uiso 1 1 calc R U . . . C21 C 0.8943(4) 0.750000 1.0795(6) 0.090(3) Uani 1 2 d S TU P . . C23 C 0.3202(4) 0.250000 0.3317(5) 0.079(3) Uani 1 2 d S TU P . . C25 C 0.2737(4) 0.250000 0.2713(5) 0.079(3) Uani 1 2 d S TU P . . H25 H 0.248536 0.250000 0.264210 0.094 Uiso 1 2 calc R U P . . C27 C 0.3305(5) 0.250000 0.3828(4) 0.103(3) Uani 1 2 d DS TU P . . C29 C 0.3731(7) 0.250000 0.5264(4) 0.139(4) Uani 1 2 d DS TU P . . C31 C 0.3034(3) 0.1744(7) 0.6733(5) 0.102(3) Uani 1 1 d . U . . . H31A H 0.278582 0.164047 0.662542 0.153 Uiso 1 1 calc R U . . . H31B H 0.311983 0.129136 0.691677 0.153 Uiso 1 1 calc R U . . . H31C H 0.319256 0.182068 0.646263 0.153 Uiso 1 1 calc R U . . . C33 C 0.2712(4) 0.250000 0.7386(7) 0.142(6) Uani 1 2 d S TU P . . H33A H 0.271944 0.298474 0.757504 0.213 Uiso 0.5 1 calc R U P C -1 H33B H 0.248355 0.248173 0.721131 0.213 Uiso 0.5 1 calc R U P C -1 H33C H 0.272868 0.203354 0.758929 0.213 Uiso 0.5 1 calc R U P C -1 C35 C 0.4599(4) 0.250000 0.9987(6) 0.182(4) Uani 1 2 d DS TU P . . C39 C 0.4941(2) 0.1748(5) 0.6625(3) 0.0567(19) Uani 1 1 d . U . . . H39A H 0.495245 0.128205 0.682986 0.085 Uiso 1 1 calc R U . . . H39B H 0.514834 0.174052 0.641084 0.085 Uiso 1 1 calc R U . . . H39C H 0.471534 0.173439 0.644518 0.085 Uiso 1 1 calc R U . . . C41 C 0.8387(4) 0.750000 0.6816(4) 0.062(2) Uani 1 2 d S TU P . . C42 C 0.69260(8) 0.5103(3) 0.8442(2) 0.0524(15) Uani 1 1 d G U . . . C44 C 0.66657(11) 0.5686(2) 0.8316(2) 0.0514(16) Uani 1 1 d G U . . . H44 H 0.673704 0.622536 0.827941 0.062 Uiso 1 1 calc R U . . . C46 C 0.62989(10) 0.5464(2) 0.82440(19) 0.0486(15) Uani 1 1 d G U . . . H46 H 0.612480 0.585388 0.815961 0.058 Uiso 1 1 calc R U . . . C48 C 0.61924(9) 0.4658(3) 0.8298(2) 0.0499(15) Uani 1 1 d G U . . . C50 C 0.64526(12) 0.4075(2) 0.8424(2) 0.0625(19) Uani 1 1 d G U . . . H50 H 0.638134 0.353640 0.846071 0.075 Uiso 1 1 calc R U . . . C52 C 0.68195(10) 0.4298(3) 0.8496(2) 0.0596(18) Uani 1 1 d G U . . . H52 H 0.699359 0.390787 0.858050 0.072 Uiso 1 1 calc R U . . . C43 C 0.9900(2) 0.8259(6) 1.0176(3) 0.060(2) Uani 1 1 d . U . . . H43A H 0.989378 0.871955 0.996596 0.091 Uiso 1 1 calc R U . . . H43B H 1.011092 0.829876 1.038123 0.091 Uiso 1 1 calc R U . . . H43C H 0.967789 0.824927 1.036369 0.091 Uiso 1 1 calc R U . . . C45 C 0.8823(4) 0.750000 1.1273(5) 0.084(3) Uani 1 2 d S TU P . . C47 C 0.3450(4) 0.250000 0.2937(5) 0.067(2) Uani 1 2 d S TU P . . H47 H 0.370322 0.250000 0.299762 0.081 Uiso 1 2 calc R U P . . C49 C 0.8059(2) 0.8288(8) 1.0072(3) 0.082(3) Uani 1 1 d . U . . . H49A H 0.827388 0.828839 1.027210 0.123 Uiso 1 1 calc R U . . . H49B H 0.784021 0.831190 1.026514 0.123 Uiso 1 1 calc R U . . . H49C H 0.806605 0.875088 0.986426 0.123 Uiso 1 1 calc R U . . . C51 C 0.3329(4) 0.250000 0.2480(5) 0.067(2) Uani 1 2 d S TU P . . H51 H 0.350452 0.250000 0.223837 0.081 Uiso 1 2 calc R U P . . C53 C 0.4432(3) 0.4609(6) 0.8953(3) 0.075(2) Uani 1 1 d . U . . . H53A H 0.442569 0.498248 0.921517 0.112 Uiso 1 1 calc R U . . . H53B H 0.459497 0.481407 0.871105 0.112 Uiso 1 1 calc R U . . . H53C H 0.452011 0.409149 0.906116 0.112 Uiso 1 1 calc R U . . . C54 C 0.8480(3) 0.750000 0.7351(4) 0.051(2) Uani 1 2 d S TU P . . C55 C 0.9373(2) 0.5638(7) 0.7720(4) 0.086(3) Uani 1 1 d . U . . . H55A H 0.932328 0.614308 0.756153 0.128 Uiso 1 1 calc R U . . . H55B H 0.938013 0.520748 0.749003 0.128 Uiso 1 1 calc R U . . . H55C H 0.960647 0.567082 0.788090 0.128 Uiso 1 1 calc R U . . . C56 C 0.4953(2) 0.250000 0.6917(3) 0.0393(18) Uani 1 2 d S TU P . . C57 C 0.3787(3) 0.4251(7) 0.9146(3) 0.082(3) Uani 1 1 d . U . . . H57A H 0.389441 0.380138 0.931411 0.123 Uiso 1 1 calc R U . . . H57B H 0.355355 0.409078 0.901354 0.123 Uiso 1 1 calc R U . . . H57C H 0.375013 0.469511 0.936262 0.123 Uiso 1 1 calc R U . . . C58 C 0.7708(2) 0.750000 0.9448(4) 0.062(3) Uani 1 2 d S TU P . . H58A H 0.770396 0.798753 0.926093 0.093 Uiso 0.5 1 calc R U P D -1 H58B H 0.771520 0.703674 0.924097 0.093 Uiso 0.5 1 calc R U P D -1 H58C H 0.748937 0.747573 0.964184 0.093 Uiso 0.5 1 calc R U P D -1 C59 C 0.3905(3) 0.5303(6) 0.8524(3) 0.079(3) Uani 1 1 d . U . . . H59A H 0.405569 0.543731 0.825408 0.119 Uiso 1 1 calc R U . . . H59B H 0.391840 0.573400 0.875393 0.119 Uiso 1 1 calc R U . . . H59C H 0.365311 0.523335 0.842416 0.119 Uiso 1 1 calc R U . . . C60 C 0.87061(18) 0.5386(5) 0.7808(3) 0.0547(19) Uani 1 1 d . U . . . H60A H 0.851557 0.520280 0.802034 0.082 Uiso 1 1 calc R U . . . H60B H 0.873626 0.499895 0.755511 0.082 Uiso 1 1 calc R U . . . H60C H 0.863793 0.590250 0.767644 0.082 Uiso 1 1 calc R U . . . C62 C 0.8053(2) 0.750000 0.9770(4) 0.057(2) Uani 1 2 d S TU P . . C63 C 0.9137(4) 0.4707(7) 0.8372(5) 0.109(4) Uani 1 1 d . U . . . H63A H 0.907121 0.484321 0.869320 0.163 Uiso 1 1 d R U . . . H63B H 0.893441 0.438091 0.825920 0.163 Uiso 1 1 d R U . . . H63C H 0.938791 0.451771 0.836320 0.163 Uiso 1 1 d R U . . . C64 C 0.9925(2) 0.750000 0.9889(3) 0.0447(19) Uani 1 2 d S TU P . . C65 C 0.3807(5) 0.1780(3) 0.5497(4) 0.154(4) Uani 1 1 d D U . . . H65 H 0.380456 0.129344 0.532877 0.184 Uiso 1 1 calc R U . . . C66 C 0.90688(19) 0.5469(5) 0.8080(3) 0.0542(16) Uani 1 1 d . U . . . C67 C 0.3458(4) 0.3224(3) 0.4541(4) 0.164(4) Uani 1 1 d D U . . . H67 H 0.348291 0.371244 0.470355 0.197 Uiso 1 1 calc R U . . . C68 C 0.19103(9) 0.4808(4) 0.83660(18) 0.0641(18) Uani 1 1 d G U . . . C70 C 0.17103(12) 0.5150(4) 0.79939(15) 0.065(2) Uani 1 1 d G U . . . H70 H 0.182383 0.524031 0.770162 0.078 Uiso 1 1 calc R U . . . C71 C 0.13407(11) 0.5356(4) 0.80586(16) 0.0637(19) Uani 1 1 d G U . . . H71 H 0.120696 0.558455 0.780957 0.076 Uiso 1 1 calc R U . . . C9 C 0.11711(9) 0.5221(4) 0.84954(18) 0.0544(16) Uani 1 1 d G U . . . C37 C 0.13710(11) 0.4879(4) 0.88676(15) 0.0612(19) Uani 1 1 d G U . . . H37 H 0.125752 0.478855 0.915982 0.073 Uiso 1 1 calc R U . . . C19 C 0.17406(11) 0.4673(4) 0.88029(16) 0.0638(19) Uani 1 1 d G U . . . H19 H 0.187439 0.444430 0.905189 0.077 Uiso 1 1 calc R U . . . C69 C 0.4573(4) 0.250000 0.9451(6) 0.138(3) Uani 1 2 d DS TU P . . Cl1 Cl 0.44110(7) 0.4779(2) 0.52016(11) 0.0926(8) Uani 1 1 d . U . . . Cl2 Cl 0.36189(8) 0.5033(3) 0.51588(12) 0.1163(12) Uani 1 1 d . U . . . C61 C 0.4040(3) 0.5469(8) 0.5213(4) 0.088(3) Uani 1 1 d . U . . . H61A H 0.404817 0.576799 0.551005 0.105 Uiso 1 1 calc R U . . . H61B H 0.407216 0.585620 0.495610 0.105 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 0.0177(4) 0.0446(6) 0.0457(5) -0.0029(4) 0.0027(3) -0.0016(4) Cu2 0.0219(5) 0.0693(7) 0.0466(6) -0.0002(5) -0.0009(4) -0.0097(4) Cu3 0.0455(9) 0.0640(10) 0.0606(10) 0.000 0.0072(7) 0.000 Cu4 0.0224(6) 0.0489(8) 0.0462(7) 0.000 -0.0002(5) 0.000 Cu5 0.0174(5) 0.0864(9) 0.0717(8) 0.0049(6) 0.0061(4) 0.0125(5) Cu6 0.0144(4) 0.0622(7) 0.0471(5) -0.0029(5) -0.0009(3) 0.0035(4) Cu7 0.0218(8) 0.204(3) 0.0594(11) 0.000 0.0001(7) 0.000 Cu8 0.0242(7) 0.0632(9) 0.0467(8) 0.000 -0.0062(5) 0.000 S1 0.0158(8) 0.0432(11) 0.0386(10) 0.000 0.0018(7) 0.000 S2 0.0243(7) 0.0576(10) 0.0528(9) -0.0064(8) 0.0075(6) 0.0086(7) S3 0.0137(9) 0.0731(16) 0.0418(11) 0.000 0.0031(8) 0.000 S4 0.0164(6) 0.0474(9) 0.0491(9) -0.0028(7) -0.0055(5) 0.0016(6) S5 0.0164(10) 0.101(2) 0.0644(16) 0.000 -0.0068(10) 0.000 S6 0.0125(8) 0.0633(14) 0.0380(11) 0.000 -0.0036(7) 0.000 F1 0.084(5) 0.151(8) 0.049(4) 0.000 0.006(3) 0.000 F2 0.244(10) 0.234(10) 0.194(8) -0.015(5) -0.017(8) -0.003(5) F3 0.183(7) 0.243(11) 0.188(7) 0.020(6) -0.039(6) -0.014(5) F4 0.141(6) 0.162(6) 0.076(4) -0.030(4) -0.016(4) -0.072(5) F5 0.193(7) 0.237(12) 0.186(7) 0.011(6) -0.001(6) 0.011(6) F6 0.108(5) 0.164(6) 0.113(5) -0.054(5) -0.056(4) 0.048(5) F7 0.053(4) 0.256(12) 0.076(5) 0.000 0.004(4) 0.000 O1 0.042(3) 0.068(4) 0.046(3) 0.000 -0.003(3) 0.000 O2 0.110(6) 0.093(7) 0.129(7) 0.000 -0.024(5) 0.000 O3 0.109(6) 0.112(7) 0.088(5) 0.000 0.006(5) 0.000 O4 0.047(4) 0.091(6) 0.045(4) 0.000 0.004(3) 0.000 O5 0.076(4) 0.179(8) 0.089(4) 0.029(4) 0.020(4) 0.027(5) N1 0.027(2) 0.052(3) 0.054(3) -0.005(2) 0.000(2) -0.006(2) C1 0.032(3) 0.063(4) 0.057(4) -0.001(3) -0.006(3) -0.015(3) C4 0.033(3) 0.059(4) 0.067(4) 0.006(3) -0.010(3) -0.011(3) C6 0.031(3) 0.048(3) 0.067(4) 0.002(3) -0.008(3) -0.007(2) C8 0.031(3) 0.052(4) 0.078(4) 0.005(3) -0.006(3) -0.006(3) C10 0.026(3) 0.051(4) 0.070(4) -0.001(3) -0.004(3) -0.008(3) N2 0.069(5) 0.086(6) 0.064(5) 0.000 -0.027(4) 0.000 N3 0.029(3) 0.096(5) 0.097(5) 0.020(4) 0.019(3) 0.017(3) C32 0.030(3) 0.096(5) 0.092(5) 0.027(4) 0.015(3) 0.024(3) C34 0.028(3) 0.090(5) 0.091(5) 0.022(4) 0.018(3) 0.023(3) C36 0.030(3) 0.086(5) 0.091(4) 0.028(4) 0.019(3) 0.018(3) C38 0.030(3) 0.093(5) 0.101(5) 0.033(4) 0.026(3) 0.020(3) C40 0.030(3) 0.097(5) 0.109(5) 0.028(4) 0.025(4) 0.022(3) N4 0.020(2) 0.070(4) 0.053(3) -0.008(3) -0.001(2) 0.005(2) C12 0.025(3) 0.070(4) 0.060(4) 0.001(3) 0.007(3) 0.004(3) C14 0.020(3) 0.072(4) 0.063(4) 0.006(3) 0.005(3) 0.003(3) C16 0.023(3) 0.077(4) 0.055(3) 0.003(3) 0.006(2) 0.009(3) C18 0.025(3) 0.077(4) 0.055(4) 0.002(3) 0.004(3) 0.009(3) C20 0.023(3) 0.070(4) 0.054(3) -0.004(3) -0.002(2) 0.010(3) N5 0.085(7) 0.179(9) 0.062(5) 0.000 -0.039(5) 0.000 N6 0.031(3) 0.079(4) 0.052(3) 0.003(3) -0.005(2) -0.017(3) C22 0.030(3) 0.076(4) 0.052(3) 0.001(3) -0.002(3) -0.016(3) C24 0.030(3) 0.070(4) 0.053(4) 0.005(3) -0.008(3) -0.015(3) C26 0.025(3) 0.071(4) 0.055(3) 0.001(3) -0.006(2) -0.010(3) C28 0.029(3) 0.071(4) 0.064(4) 0.009(3) -0.007(3) -0.014(3) C30 0.026(3) 0.079(4) 0.063(4) 0.007(3) -0.008(3) -0.013(3) C2 0.159(6) 0.178(7) 0.100(5) -0.017(5) -0.037(5) 0.029(6) C3 0.054(4) 0.075(4) 0.056(4) -0.017(3) 0.011(3) 0.017(3) C5 0.013(3) 0.061(6) 0.059(5) 0.000 0.007(3) 0.000 C7 0.158(7) 0.147(7) 0.122(6) 0.000 -0.029(6) 0.000 C11 0.017(4) 0.084(7) 0.055(6) 0.000 -0.006(4) 0.000 C13 0.064(5) 0.114(7) 0.070(5) 0.000 -0.024(4) 0.000 C15 0.028(4) 0.135(7) 0.089(6) 0.000 -0.018(4) 0.000 C17 0.181(7) 0.152(6) 0.125(5) -0.007(5) -0.038(6) -0.011(6) C21 0.048(5) 0.159(9) 0.062(5) 0.000 -0.001(5) 0.000 C23 0.064(5) 0.100(6) 0.072(5) 0.000 -0.022(4) 0.000 C25 0.063(5) 0.104(7) 0.069(5) 0.000 -0.027(4) 0.000 C27 0.103(6) 0.121(6) 0.085(5) 0.000 -0.030(5) 0.000 C29 0.151(7) 0.151(7) 0.113(6) 0.000 -0.018(6) 0.000 C31 0.073(6) 0.105(7) 0.128(8) 0.014(6) -0.056(6) -0.024(5) C33 0.024(5) 0.268(17) 0.134(11) 0.000 -0.020(6) 0.000 C35 0.178(7) 0.216(10) 0.153(5) 0.000 -0.022(5) 0.000 C39 0.037(4) 0.076(5) 0.057(4) -0.017(4) 0.014(3) -0.004(4) C41 0.059(5) 0.083(6) 0.044(4) 0.000 -0.002(4) 0.000 C42 0.028(3) 0.062(4) 0.067(4) 0.005(3) -0.007(3) -0.011(3) C44 0.034(3) 0.053(4) 0.067(4) 0.002(3) -0.009(3) -0.011(3) C46 0.028(3) 0.050(3) 0.068(4) 0.003(3) -0.007(3) -0.005(3) C48 0.026(3) 0.051(3) 0.072(4) 0.007(3) -0.011(3) -0.008(2) C50 0.033(3) 0.056(4) 0.099(5) 0.010(4) -0.017(3) -0.009(3) C52 0.029(3) 0.060(4) 0.090(5) 0.011(4) -0.016(3) -0.005(3) C43 0.033(4) 0.096(6) 0.052(4) -0.011(4) -0.015(3) 0.002(4) C45 0.046(5) 0.153(8) 0.054(5) 0.000 -0.015(5) 0.000 C47 0.059(5) 0.070(6) 0.072(5) 0.000 -0.023(4) 0.000 C49 0.030(4) 0.155(9) 0.060(5) -0.035(5) 0.005(3) 0.009(5) C51 0.067(5) 0.070(6) 0.065(5) 0.000 -0.017(4) 0.000 C53 0.072(5) 0.082(6) 0.070(5) -0.032(5) -0.001(4) 0.015(5) C54 0.047(4) 0.064(5) 0.043(4) 0.000 0.000(3) 0.000 C55 0.027(3) 0.131(8) 0.099(6) -0.065(5) 0.002(4) -0.004(4) C56 0.021(3) 0.053(4) 0.044(4) 0.000 0.006(3) 0.000 C57 0.080(6) 0.104(7) 0.061(5) -0.022(5) 0.021(4) 0.012(5) C58 0.014(4) 0.129(10) 0.043(5) 0.000 0.007(3) 0.000 C59 0.098(7) 0.072(5) 0.068(5) -0.022(4) 0.008(5) 0.032(5) C60 0.028(3) 0.058(4) 0.078(5) -0.022(4) -0.007(3) -0.004(3) C62 0.016(3) 0.109(6) 0.047(4) 0.000 0.000(3) 0.000 C63 0.153(10) 0.061(5) 0.112(8) -0.019(5) -0.055(7) 0.028(6) C64 0.018(3) 0.069(5) 0.047(4) 0.000 -0.007(3) 0.000 C65 0.176(7) 0.171(7) 0.113(5) -0.018(5) -0.036(6) 0.030(6) C66 0.034(3) 0.056(4) 0.072(4) -0.022(3) -0.013(3) 0.006(3) C67 0.199(7) 0.163(6) 0.131(6) -0.002(5) -0.037(6) -0.012(6) C68 0.028(3) 0.084(4) 0.080(4) 0.025(4) 0.018(3) 0.017(3) C70 0.030(3) 0.091(5) 0.074(4) 0.018(4) 0.013(3) 0.014(3) C71 0.027(3) 0.093(5) 0.071(4) 0.021(4) 0.009(3) 0.012(3) C9 0.019(3) 0.078(4) 0.066(4) 0.012(3) 0.010(2) 0.010(3) C37 0.023(3) 0.089(5) 0.071(4) 0.015(4) 0.014(3) 0.014(3) C19 0.028(3) 0.089(5) 0.074(4) 0.027(4) 0.011(3) 0.015(3) C69 0.117(6) 0.153(8) 0.145(5) 0.000 -0.019(5) 0.000 Cl1 0.0601(14) 0.125(2) 0.0931(18) -0.0156(17) -0.0005(12) 0.0063(14) Cl2 0.0557(14) 0.189(4) 0.104(2) -0.009(2) 0.0070(14) 0.0128(18) C61 0.069(5) 0.111(7) 0.083(6) -0.034(6) -0.013(5) 0.009(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.3331 0.5567 '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 S1 Cu1 Cu3 93.41(6) . . ? S2 Cu1 Cu3 48.55(6) . . ? S2 Cu1 S1 115.96(8) . . ? N1 Cu1 Cu3 121.58(13) . . ? N1 Cu1 S1 121.05(14) . . ? N1 Cu1 S2 122.81(15) . . ? S4 Cu2 S3 115.73(8) . . ? N6 Cu2 S3 119.52(16) . . ? N6 Cu2 S4 124.19(16) . . ? Cu1 Cu3 Cu1 64.95(5) 7_565 . ? S2 Cu3 Cu1 107.99(8) 7_565 . ? S2 Cu3 Cu1 107.99(8) . 7_565 ? S2 Cu3 Cu1 48.21(5) . . ? S2 Cu3 Cu1 48.21(5) 7_565 7_565 ? S2 Cu3 S2 130.48(13) . 7_565 ? O3 Cu3 Cu1 122.8(3) . 7_565 ? O3 Cu3 Cu1 122.8(3) . . ? O3 Cu3 S2 114.40(7) . 7_565 ? O3 Cu3 S2 114.40(7) . . ? S4 Cu4 S4 122.18(10) 7_575 . ? O1 Cu4 S4 118.82(5) . 7_575 ? O1 Cu4 S4 118.82(5) . . ? S2 Cu5 S5 117.29(8) . . ? N3 Cu5 S2 121.9(2) . . ? N3 Cu5 S5 120.7(2) . . ? S4 Cu6 S6 113.88(7) 1_455 1_455 ? N4 Cu6 S4 123.02(15) . 1_455 ? N4 Cu6 S6 122.83(15) . 1_455 ? S3 Cu7 S6 121.15(12) . . ? S3 Cu7 O5 116.3(2) . . ? S3 Cu7 O5 116.3(2) . 7_575 ? S6 Cu7 O5 116.3(2) . . ? S6 Cu7 O5 116.3(2) . 7_575 ? O5 Cu7 O5 51.5(5) . 7_575 ? S1 Cu8 S5 117.01(11) . . ? N5 Cu8 S1 125.0(4) . . ? N5 Cu8 S5 118.0(4) . . ? Cu1 S1 Cu1 89.76(9) . 7_565 ? Cu8 S1 Cu1 112.81(7) . 7_565 ? Cu8 S1 Cu1 112.81(7) . . ? C56 S1 Cu1 112.81(19) . . ? C56 S1 Cu1 112.81(19) . 7_565 ? C56 S1 Cu8 113.7(3) . . ? Cu1 S2 Cu3 83.25(8) . . ? Cu5 S2 Cu1 120.76(9) . . ? Cu5 S2 Cu3 97.82(9) . . ? C3 S2 Cu1 119.3(3) . . ? C3 S2 Cu3 110.7(3) . . ? C3 S2 Cu5 115.3(3) . . ? Cu2 S3 Cu2 97.41(10) . 7_575 ? Cu7 S3 Cu2 107.97(7) . 7_575 ? Cu7 S3 Cu2 107.97(7) . . ? C62 S3 Cu2 114.50(19) . . ? C62 S3 Cu2 114.51(19) . 7_575 ? C62 S3 Cu7 113.2(3) . . ? Cu2 S4 Cu6 120.00(8) . 1_655 ? Cu4 S4 Cu2 88.61(7) . . ? Cu4 S4 Cu6 103.25(8) . 1_655 ? C66 S4 Cu2 115.2(2) . . ? C66 S4 Cu4 112.4(3) . . ? C66 S4 Cu6 113.5(2) . 1_655 ? Cu5 S5 Cu5 92.79(13) . 7_565 ? Cu8 S5 Cu5 110.75(8) . . ? Cu8 S5 Cu5 110.76(8) . 7_565 ? C15 S5 Cu5 113.2(3) . 7_565 ? C15 S5 Cu5 113.2(3) . . ? C15 S5 Cu8 114.2(5) . . ? Cu6 S6 Cu6 92.06(10) 1_655 7_675 ? Cu7 S6 Cu6 111.37(7) . 7_675 ? Cu7 S6 Cu6 111.37(7) . 1_655 ? C64 S6 Cu6 114.54(19) . 7_675 ? C64 S6 Cu6 114.54(19) . 1_655 ? C64 S6 Cu7 111.6(3) . . ? F3 F2 F5 101.2(10) 7_565 7_565 ? F3 F2 C35 59.7(7) 7_565 . ? C35 F2 F5 54.2(7) . 7_565 ? F2 F3 C35 64.8(6) 7_565 . ? F3 F3 F2 127.4(7) 7_565 7_565 ? F3 F3 C35 64.1(6) 7_565 . ? F5 F5 F2 127.3(6) 7_565 7_565 ? F5 F5 C35 70.7(6) 7_565 . ? C35 F5 F2 58.4(6) . 7_565 ? C54 O1 Cu4 116.2(7) . . ? C69 O3 Cu3 122.1(11) . . ? C21 O5 Cu7 94.1(9) . . ? C1 N1 Cu1 116.4(2) . . ? C1 N1 C10 120.0 . . ? C10 N1 Cu1 122.4(2) . . ? N1 C1 H1 120.0 . . ? N1 C1 C4 120.0 . . ? C4 C1 H1 120.0 . . ? C1 C4 H4 120.0 . . ? C6 C4 C1 120.0 . . ? C6 C4 H4 120.0 . . ? C4 C6 C8 120.0 . . ? C4 C6 C48 119.8(3) . . ? C8 C6 C48 120.2(3) . . ? C6 C8 H8 120.0 . . ? C10 C8 C6 120.0 . . ? C10 C8 H8 120.0 . . ? N1 C10 H10 120.0 . . ? C8 C10 N1 120.0 . . ? C8 C10 H10 120.0 . . ? C25 N2 C51 115.5(11) . . ? C32 N3 Cu5 115.6(3) . . ? C32 N3 C40 120.0 . . ? C40 N3 Cu5 122.3(3) . . ? N3 C32 H32 120.0 . . ? N3 C32 C34 120.0 . . ? C34 C32 H32 120.0 . . ? C32 C34 H34 120.0 . . ? C36 C34 C32 120.0 . . ? C36 C34 H34 120.0 . . ? C34 C36 C38 120.0 . . ? C34 C36 C68 120.1(4) . . ? C38 C36 C68 119.9(4) . . ? C36 C38 H38 120.0 . . ? C36 C38 C40 120.0 . . ? C40 C38 H38 120.0 . . ? N3 C40 H40 120.0 . . ? C38 C40 N3 120.0 . . ? C38 C40 H40 120.0 . . ? C12 N4 Cu6 124.1(2) . . ? C12 N4 C20 120.0 . . ? C20 N4 Cu6 114.9(2) . . ? N4 C12 H12 120.0 . . ? N4 C12 C14 120.0 . . ? C14 C12 H12 120.0 . . ? C12 C14 H14 120.0 . . ? C16 C14 C12 120.0 . . ? C16 C14 H14 120.0 . . ? C14 C16 C9 120.0(3) . . ? C18 C16 C14 120.0 . . ? C18 C16 C9 119.9(3) . . ? C16 C18 H18 120.0 . . ? C16 C18 C20 120.0 . . ? C20 C18 H18 120.0 . . ? N4 C20 H20 120.0 . . ? C18 C20 N4 120.0 . . ? C18 C20 H20 120.0 . . ? C2 N5 Cu8 119.9(3) . . ? C2 N5 Cu8 119.9(3) 7_565 . ? C2 N5 C2 119.3(6) . 7_565 ? C22 N6 Cu2 114.2(2) . . ? C22 N6 C30 120.0 . . ? C30 N6 Cu2 124.5(2) . . ? N6 C22 H22 120.0 . . ? N6 C22 C24 120.0 . . ? C24 C22 H22 120.0 . . ? C22 C24 H24 120.0 . . ? C26 C24 C22 120.0 . . ? C26 C24 H24 120.0 . . ? C24 C26 C28 120.0 . . ? C24 C26 C42 119.7(3) . . ? C28 C26 C42 120.2(3) . . ? C26 C28 H28 120.0 . . ? C30 C28 C26 120.0 . . ? C30 C28 H28 120.0 . . ? N6 C30 H30 120.0 . . ? C28 C30 N6 120.0 . . ? C28 C30 H30 120.0 . . ? N5 C2 H2 119.9 . . ? N5 C2 C65 120.2(4) . . ? C65 C2 H2 119.9 . . ? C53 C3 S2 109.8(5) . . ? C53 C3 C57 108.5(8) . . ? C53 C3 C59 111.9(9) . . ? C57 C3 S2 109.3(7) . . ? C57 C3 C59 110.0(8) . . ? C59 C3 S2 107.3(6) . . ? H5A C5 H5B 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C56 C5 H5A 109.5 . . ? C56 C5 H5B 109.5 . . ? C56 C5 H5C 109.5 . . ? C67 C7 C29 120.7(3) 7_565 . ? C67 C7 C29 120.7(3) . . ? C67 C7 C67 118.5(7) 7_565 . ? H11A C11 H11B 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C64 C11 H11A 109.5 . . ? C64 C11 H11B 109.5 . . ? C64 C11 H11C 109.5 . . ? C23 C13 H13 119.9 . . ? C23 C13 C25 120.3(15) . . ? C25 C13 H13 119.9 . . ? C31 C15 S5 107.8(6) . . ? C31 C15 S5 107.8(6) 7_565 . ? C31 C15 C31 111.1(14) . 7_565 ? C31 C15 C33 110.8(8) . . ? C31 C15 C33 110.8(8) 7_565 . ? C33 C15 S5 108.5(11) . . ? C27 C17 H17 120.0 . . ? C27 C17 C67 120.0(5) . . ? C67 C17 H17 120.0 . . ? O5 C21 O5 120.1(16) 7_575 . ? O5 C21 C45 119.5(8) . . ? O5 C21 C45 119.5(8) 7_575 . ? C13 C23 C27 119.3(15) . . ? C13 C23 C47 115.3(13) . . ? C47 C23 C27 125.4(13) . . ? N2 C25 C13 124.2(13) . . ? N2 C25 H25 117.9 . . ? C13 C25 H25 117.9 . . ? C17 C27 C17 118.9(7) . 7_565 ? C17 C27 C23 120.3(3) 7_565 . ? C17 C27 C23 120.3(3) . . ? C65 C29 C7 120.8(4) 7_565 . ? C65 C29 C7 120.8(4) . . ? C65 C29 C65 118.3(7) 7_565 . ? C15 C31 H31A 109.5 . . ? C15 C31 H31B 109.5 . . ? C15 C31 H31C 109.5 . . ? H31A C31 H31B 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? C15 C33 H33A 109.5 . . ? C15 C33 H33B 109.5 . . ? C15 C33 H33C 109.5 . . ? H33A C33 H33B 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? F2 C35 F2 151.9(18) . 7_565 ? F2 C35 C69 103.8(9) . . ? F2 C35 C69 103.8(9) 7_565 . ? F3 C35 F2 55.4(8) . 7_565 ? F3 C35 F2 55.4(8) 7_565 . ? F3 C35 F2 106.3(12) 7_565 7_565 ? F3 C35 F2 106.3(12) . . ? F3 C35 F3 51.9(12) 7_565 . ? F3 C35 C69 117.4(12) . . ? F3 C35 C69 117.3(12) 7_565 . ? F5 C35 F2 104.8(12) . . ? F5 C35 F2 104.8(12) 7_565 7_565 ? F5 C35 F2 67.4(9) . 7_565 ? F5 C35 F2 67.4(9) 7_565 . ? F5 C35 F3 108.2(11) . . ? F5 C35 F3 127.0(16) 7_565 . ? F5 C35 F3 127.0(16) . 7_565 ? F5 C35 F3 108.2(11) 7_565 7_565 ? F5 C35 F5 38.5(12) 7_565 . ? F5 C35 C69 115.1(12) 7_565 . ? F5 C35 C69 115.1(12) . . ? H39A C39 H39B 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C56 C39 H39A 109.5 . . ? C56 C39 H39B 109.5 . . ? C56 C39 H39C 109.5 . . ? F1 C41 C54 116.1(10) . . ? F4 C41 F1 105.9(7) 7_575 . ? F4 C41 F1 105.8(7) . . ? F4 C41 F4 104.8(12) . 7_575 ? F4 C41 C54 111.7(7) 7_575 . ? F4 C41 C54 111.7(7) . . ? C44 C42 C26 119.2(3) . . ? C44 C42 C52 120.0 . . ? C52 C42 C26 120.8(3) . . ? C42 C44 H44 120.0 . . ? C42 C44 C46 120.0 . . ? C46 C44 H44 120.0 . . ? C44 C46 H46 120.0 . . ? C48 C46 C44 120.0 . . ? C48 C46 H46 120.0 . . ? C46 C48 C6 119.1(3) . . ? C50 C48 C6 120.9(3) . . ? C50 C48 C46 120.0 . . ? C48 C50 H50 120.0 . . ? C48 C50 C52 120.0 . . ? C52 C50 H50 120.0 . . ? C42 C52 H52 120.0 . . ? C50 C52 C42 120.0 . . ? C50 C52 H52 120.0 . . ? H43A C43 H43B 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C64 C43 H43A 109.5 . . ? C64 C43 H43B 109.5 . . ? C64 C43 H43C 109.5 . . ? F6 C45 F6 104.3(12) 7_575 . ? F6 C45 F7 103.7(9) . . ? F6 C45 F7 103.7(9) 7_575 . ? F6 C45 C21 116.9(9) 7_575 . ? F6 C45 C21 116.9(9) . . ? F7 C45 C21 109.8(11) . . ? C23 C47 H47 119.5 . . ? C51 C47 C23 121.1(13) . . ? C51 C47 H47 119.5 . . ? H49A C49 H49B 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C62 C49 H49A 109.5 . . ? C62 C49 H49B 109.5 . . ? C62 C49 H49C 109.5 . . ? N2 C51 C47 123.7(14) . . ? N2 C51 H51 118.2 . . ? C47 C51 H51 118.2 . . ? C3 C53 H53A 109.5 . . ? C3 C53 H53B 109.5 . . ? C3 C53 H53C 109.5 . . ? H53A C53 H53B 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? O1 C54 C41 114.9(9) . . ? O4 C54 O1 130.8(10) . . ? O4 C54 C41 114.3(10) . . ? H55A C55 H55B 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C66 C55 H55A 109.5 . . ? C66 C55 H55B 109.5 . . ? C66 C55 H55C 109.5 . . ? C5 C56 S1 108.4(6) . . ? C39 C56 S1 108.2(4) 7_565 . ? C39 C56 S1 108.2(5) . . ? C39 C56 C5 109.5(5) . . ? C39 C56 C5 109.5(5) 7_565 . ? C39 C56 C39 112.9(9) 7_565 . ? C3 C57 H57A 109.5 . . ? C3 C57 H57B 109.5 . . ? C3 C57 H57C 109.5 . . ? H57A C57 H57B 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? H58A C58 H58B 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C62 C58 H58A 109.5 . . ? C62 C58 H58B 109.5 . . ? C62 C58 H58C 109.5 . . ? C3 C59 H59A 109.5 . . ? C3 C59 H59B 109.5 . . ? C3 C59 H59C 109.5 . . ? H59A C59 H59B 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? H60A C60 H60B 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C66 C60 H60A 109.5 . . ? C66 C60 H60B 109.5 . . ? C66 C60 H60C 109.5 . . ? C49 C62 S3 107.6(5) 7_575 . ? C49 C62 S3 107.5(5) . . ? C49 C62 C49 113.6(11) 7_575 . ? C58 C62 S3 109.2(7) . . ? C58 C62 C49 109.4(5) . . ? C58 C62 C49 109.4(5) . 7_575 ? H63A C63 H63B 104.7 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 122.0 . . ? C66 C63 H63A 105.9 . . ? C66 C63 H63B 99.2 . . ? C66 C63 H63C 114.0 . . ? C11 C64 S6 108.0(7) . . ? C43 C64 S6 108.2(5) . . ? C43 C64 S6 108.2(5) 7_575 . ? C43 C64 C11 109.1(5) . . ? C43 C64 C11 109.1(5) 7_575 . ? C43 C64 C43 114.2(10) . 7_575 ? C2 C65 H65 119.8 . . ? C29 C65 C2 120.4(5) . . ? C29 C65 H65 119.8 . . ? C55 C66 S4 108.6(6) . . ? C55 C66 C60 107.7(7) . . ? C55 C66 C63 113.2(9) . . ? C60 C66 S4 110.8(5) . . ? C63 C66 S4 106.9(7) . . ? C63 C66 C60 109.6(8) . . ? C7 C67 H67 119.8 . . ? C17 C67 C7 120.4(5) . . ? C17 C67 H67 119.8 . . ? C70 C68 C36 120.4(4) . . ? C70 C68 C19 120.0 . . ? C19 C68 C36 119.6(4) . . ? C68 C70 H70 120.0 . . ? C71 C70 C68 120.0 . . ? C71 C70 H70 120.0 . . ? C70 C71 H71 120.0 . . ? C70 C71 C9 120.0 . . ? C9 C71 H71 120.0 . . ? C71 C9 C16 119.7(3) . . ? C71 C9 C37 120.0 . . ? C37 C9 C16 120.3(3) . . ? C9 C37 H37 120.0 . . ? C19 C37 C9 120.0 . . ? C19 C37 H37 120.0 . . ? C68 C19 H19 120.0 . . ? C37 C19 C68 120.0 . . ? C37 C19 H19 120.0 . . ? O2 C69 C35 113.5(13) . . ? O3 C69 O2 132.4(16) . . ? O3 C69 C35 114.2(13) . . ? Cl1 C61 H61A 108.7 . . ? Cl1 C61 H61B 108.7 . . ? Cl2 C61 Cl1 114.2(7) . . ? Cl2 C61 H61A 108.7 . . ? Cl2 C61 H61B 108.7 . . ? H61A C61 H61B 107.6 . . ? 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 Cu3 2.9529(17) . ? Cu1 S1 2.2471(17) . ? Cu1 S2 2.2170(17) . ? Cu1 N1 2.009(3) . ? Cu2 S3 2.2304(19) . ? Cu2 S4 2.2242(17) . ? Cu2 N6 2.008(3) . ? Cu3 S2 2.229(2) 7_565 ? Cu3 S2 2.229(2) . ? Cu3 O3 2.043(12) . ? Cu4 S4 2.2141(18) . ? Cu4 S4 2.2141(18) 7_575 ? Cu4 O1 2.008(7) . ? Cu5 S2 2.212(2) . ? Cu5 S5 2.243(2) . ? Cu5 N3 2.021(4) . ? Cu6 S4 2.2258(16) 1_455 ? Cu6 S6 2.2337(18) 1_455 ? Cu6 N4 2.001(3) . ? Cu7 S3 2.196(3) . ? Cu7 S6 2.203(3) . ? Cu7 O5 2.429(9) 7_575 ? Cu7 O5 2.429(9) . ? Cu8 S1 2.236(2) . ? Cu8 S5 2.243(3) . ? Cu8 N5 2.040(9) . ? S1 C56 1.892(9) . ? S2 C3 1.858(9) . ? S3 C62 1.868(10) . ? S4 C66 1.840(8) . ? S5 C15 1.886(12) . ? S6 C64 1.873(9) . ? F1 C41 1.315(14) . ? F2 F3 1.287(16) 7_565 ? F2 F5 1.532(17) 7_565 ? F2 C35 1.414(10) . ? F3 F3 1.18(2) 7_565 ? F3 C35 1.349(11) . ? F4 C41 1.313(10) . ? F5 F5 0.89(3) 7_565 ? F5 C35 1.346(11) . ? F6 C45 1.307(10) . ? F7 C45 1.384(15) . ? O1 C54 1.254(13) . ? O2 C69 1.243(12) . ? O3 C69 1.232(11) . ? O4 C54 1.197(13) . ? O5 C21 1.218(11) . ? N1 C1 1.3900 . ? N1 C10 1.3900 . ? C1 H1 0.9300 . ? C1 C4 1.3900 . ? C4 H4 0.9300 . ? C4 C6 1.3900 . ? C6 C8 1.3900 . ? C6 C48 1.529(4) . ? C8 H8 0.9300 . ? C8 C10 1.3900 . ? C10 H10 0.9300 . ? N2 C25 1.307(18) . ? N2 C51 1.339(16) . ? N3 C32 1.3900 . ? N3 C40 1.3900 . ? C32 H32 0.9300 . ? C32 C34 1.3900 . ? C34 H34 0.9300 . ? C34 C36 1.3900 . ? C36 C38 1.3900 . ? C36 C68 1.527(4) . ? C38 H38 0.9300 . ? C38 C40 1.3900 . ? C40 H40 0.9300 . ? N4 C12 1.3900 . ? N4 C20 1.3900 . ? C12 H12 0.9300 . ? C12 C14 1.3900 . ? C14 H14 0.9300 . ? C14 C16 1.3900 . ? C16 C18 1.3900 . ? C16 C9 1.520(4) . ? C18 H18 0.9300 . ? C18 C20 1.3900 . ? C20 H20 0.9300 . ? N5 C2 1.377(5) 7_565 ? N5 C2 1.377(5) . ? N6 C22 1.3900 . ? N6 C30 1.3900 . ? C22 H22 0.9300 . ? C22 C24 1.3900 . ? C24 H24 0.9300 . ? C24 C26 1.3900 . ? C26 C28 1.3900 . ? C26 C42 1.510(4) . ? C28 H28 0.9300 . ? C28 C30 1.3900 . ? C30 H30 0.9300 . ? C2 H2 0.9300 . ? C2 C65 1.389(6) . ? C3 C53 1.518(12) . ? C3 C57 1.519(12) . ? C3 C59 1.531(13) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? C5 C56 1.542(12) . ? C7 C29 1.550(9) . ? C7 C67 1.387(5) . ? C7 C67 1.387(5) 7_565 ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C11 C64 1.557(13) . ? C13 H13 0.9300 . ? C13 C23 1.349(19) . ? C13 C25 1.404(19) . ? C15 C31 1.509(15) . ? C15 C31 1.509(15) 7_565 ? C15 C33 1.53(2) . ? C17 H17 0.9300 . ? C17 C27 1.383(5) . ? C17 C67 1.384(6) . ? C21 C45 1.41(2) . ? C23 C27 1.483(17) . ? C23 C47 1.40(2) . ? C25 H25 0.9300 . ? C29 C65 1.382(5) . ? C29 C65 1.382(5) 7_565 ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C35 C69 1.508(16) . ? C39 H39A 0.9600 . ? C39 H39B 0.9600 . ? C39 H39C 0.9600 . ? C39 C56 1.487(9) . ? C41 C54 1.541(15) . ? C42 C44 1.3900 . ? C42 C52 1.3900 . ? C44 H44 0.9300 . ? C44 C46 1.3900 . ? C46 H46 0.9300 . ? C46 C48 1.3900 . ? C48 C50 1.3900 . ? C50 H50 0.9300 . ? C50 C52 1.3900 . ? C52 H52 0.9300 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C43 C64 1.490(10) . ? C47 H47 0.9300 . ? C47 C51 1.355(17) . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C49 C62 1.551(11) . ? C51 H51 0.9300 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C55 H55A 0.9600 . ? C55 H55B 0.9600 . ? C55 H55C 0.9600 . ? C55 C66 1.518(12) . ? C57 H57A 0.9600 . ? C57 H57B 0.9600 . ? C57 H57C 0.9600 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C58 C62 1.539(13) . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 H60A 0.9600 . ? C60 H60B 0.9600 . ? C60 H60C 0.9600 . ? C60 C66 1.523(9) . ? C63 H63A 0.9601 . ? C63 H63B 0.9605 . ? C63 H63C 0.9599 . ? C63 C66 1.521(14) . ? C65 H65 0.9300 . ? C67 H67 0.9300 . ? C68 C70 1.3900 . ? C68 C19 1.3900 . ? C70 H70 0.9300 . ? C70 C71 1.3900 . ? C71 H71 0.9300 . ? C71 C9 1.3900 . ? C9 C37 1.3900 . ? C37 H37 0.9300 . ? C37 C19 1.3900 . ? C19 H19 0.9300 . ? Cl1 C61 1.758(11) . ? Cl2 C61 1.689(11) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? 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 S1 C56 C5 -49.95(11) 7_565 . . . ? Cu1 S1 C56 C5 49.95(11) . . . . ? Cu1 S1 C56 C39 -168.6(5) 7_565 . . 7_565 ? Cu1 S1 C56 C39 168.6(5) . . . . ? Cu1 S1 C56 C39 68.7(6) 7_565 . . . ? Cu1 S1 C56 C39 -68.7(6) . . . 7_565 ? Cu1 S2 C3 C53 -24.6(8) . . . . ? Cu1 S2 C3 C57 -143.6(6) . . . . ? Cu1 S2 C3 C59 97.2(6) . . . . ? Cu1 N1 C1 C4 168.2(3) . . . . ? Cu1 N1 C10 C8 -167.4(3) . . . . ? Cu2 S3 C62 C49 63.0(7) . . . 7_575 ? Cu2 S3 C62 C49 174.3(5) 7_575 . . 7_575 ? Cu2 S3 C62 C49 -63.0(7) 7_575 . . . ? Cu2 S3 C62 C49 -174.3(5) . . . . ? Cu2 S3 C62 C58 55.66(14) 7_575 . . . ? Cu2 S3 C62 C58 -55.66(14) . . . . ? Cu2 S4 C66 C55 156.4(5) . . . . ? Cu2 S4 C66 C60 38.2(7) . . . . ? Cu2 S4 C66 C63 -81.1(7) . . . . ? Cu2 N6 C22 C24 -167.5(3) . . . . ? Cu2 N6 C30 C28 166.2(4) . . . . ? Cu3 S2 C3 C53 69.2(7) . . . . ? Cu3 S2 C3 C57 -49.7(7) . . . . ? Cu3 S2 C3 C59 -168.9(6) . . . . ? Cu3 O3 C69 O2 0.000(6) . . . . ? Cu3 O3 C69 C35 180.000(3) . . . . ? Cu4 S4 C66 C55 56.9(6) . . . . ? Cu4 S4 C66 C60 -61.2(7) . . . . ? Cu4 S4 C66 C63 179.5(7) . . . . ? Cu4 O1 C54 O4 0.000(3) . . . . ? Cu4 O1 C54 C41 180.000(2) . . . . ? Cu5 S2 C3 C53 179.1(6) . . . . ? Cu5 S2 C3 C57 60.2(7) . . . . ? Cu5 S2 C3 C59 -59.1(7) . . . . ? Cu5 S5 C15 C31 -172.0(8) . . . . ? Cu5 S5 C15 C31 172.0(8) 7_565 . . 7_565 ? Cu5 S5 C15 C31 -68.0(10) 7_565 . . . ? Cu5 S5 C15 C31 68.0(10) . . . 7_565 ? Cu5 S5 C15 C33 51.99(19) 7_565 . . . ? Cu5 S5 C15 C33 -51.99(19) . . . . ? Cu5 N3 C32 C34 -163.9(5) . . . . ? Cu5 N3 C40 C38 162.7(5) . . . . ? Cu6 S4 C66 C55 -59.8(7) 1_655 . . . ? Cu6 S4 C66 C60 -177.9(5) 1_655 . . . ? Cu6 S4 C66 C63 62.8(8) 1_655 . . . ? Cu6 S6 C64 C11 -52.29(13) 7_675 . . . ? Cu6 S6 C64 C11 52.29(13) 1_655 . . . ? Cu6 S6 C64 C43 65.6(7) 7_675 . . . ? Cu6 S6 C64 C43 -170.2(5) 7_675 . . 7_575 ? Cu6 S6 C64 C43 170.2(5) 1_655 . . . ? Cu6 S6 C64 C43 -65.6(7) 1_655 . . 7_575 ? Cu6 N4 C12 C14 -167.7(3) . . . . ? Cu6 N4 C20 C18 168.8(3) . . . . ? Cu7 S3 C62 C49 -61.4(6) . . . 7_575 ? Cu7 S3 C62 C49 61.4(6) . . . . ? Cu7 S3 C62 C58 180.000(2) . . . . ? Cu7 S6 C64 C11 180.000(2) . . . . ? Cu7 S6 C64 C43 62.1(6) . . . 7_575 ? Cu7 S6 C64 C43 -62.1(6) . . . . ? Cu7 O5 C21 O5 4.7(16) . . . 7_575 ? Cu7 O5 C21 C45 -163.6(12) . . . . ? Cu8 S1 C56 C5 180.000(1) . . . . ? Cu8 S1 C56 C39 -61.3(6) . . . . ? Cu8 S1 C56 C39 61.3(6) . . . 7_565 ? Cu8 S5 C15 C31 -60.0(9) . . . 7_565 ? Cu8 S5 C15 C31 60.0(9) . . . . ? Cu8 S5 C15 C33 180.000(2) . . . . ? Cu8 N5 C2 C65 173.3(12) . . . . ? F1 C41 C54 O1 0.000(2) . . . . ? F1 C41 C54 O4 180.000(2) . . . . ? F2 F3 C35 F2 156.2(19) 7_565 . . . ? F2 F3 C35 F3 167.2(10) 7_565 . . 7_565 ? F2 F3 C35 F5 82.5(14) 7_565 . . 7_565 ? F2 F3 C35 F5 44.1(12) 7_565 . . . ? F2 F3 C35 C69 -88.3(10) 7_565 . . . ? F2 F5 C35 F2 -151.5(18) 7_565 . . . ? F2 F5 C35 F3 -93.9(14) 7_565 . . 7_565 ? F2 F5 C35 F3 -38.3(10) 7_565 . . . ? F2 F5 C35 F5 -165.4(9) 7_565 . . 7_565 ? F2 F5 C35 C69 95.2(9) 7_565 . . . ? F2 C35 C69 O2 -87.4(9) 7_565 . . . ? F2 C35 C69 O2 87.4(9) . . . . ? F2 C35 C69 O3 92.6(9) 7_565 . . . ? F2 C35 C69 O3 -92.6(9) . . . . ? F3 F2 C35 F2 56(3) 7_565 . . 7_565 ? F3 F2 C35 F3 10.5(8) 7_565 . . . ? F3 F2 C35 F5 134.3(14) 7_565 . . 7_565 ? F3 F2 C35 F5 125.0(16) 7_565 . . . ? F3 F2 C35 C69 -113.9(13) 7_565 . . . ? F3 F3 C35 F2 -11.0(9) 7_565 . . . ? F3 F3 C35 F2 -167.2(10) 7_565 . . 7_565 ? F3 F3 C35 F5 -84.7(10) 7_565 . . 7_565 ? F3 F3 C35 F5 -123.1(13) 7_565 . . . ? F3 F3 C35 C69 104.6(8) 7_565 . . . ? F3 C35 C69 O2 -29.5(7) . . . . ? F3 C35 C69 O2 29.5(7) 7_565 . . . ? F3 C35 C69 O3 150.5(7) . . . . ? F3 C35 C69 O3 -150.5(7) 7_565 . . . ? F4 C41 C54 O1 121.5(8) . . . . ? F4 C41 C54 O1 -121.5(8) 7_575 . . . ? F4 C41 C54 O4 -58.5(8) . . . . ? F4 C41 C54 O4 58.5(8) 7_575 . . . ? F5 F2 C35 F2 -79(3) 7_565 . . 7_565 ? F5 F2 C35 F3 -123.8(16) 7_565 . . . ? F5 F2 C35 F3 -134.3(14) 7_565 . . 7_565 ? F5 F2 C35 F5 -9.3(6) 7_565 . . . ? F5 F2 C35 C69 111.8(12) 7_565 . . . ? F5 F5 C35 F2 13.9(9) 7_565 . . . ? F5 F5 C35 F2 165.4(9) 7_565 . . 7_565 ? F5 F5 C35 F3 71.5(9) 7_565 . . 7_565 ? F5 F5 C35 F3 127.1(12) 7_565 . . . ? F5 F5 C35 C69 -99.4(6) 7_565 . . . ? F5 C35 C69 O2 158.6(7) 7_565 . . . ? F5 C35 C69 O2 -158.6(7) . . . . ? F5 C35 C69 O3 -21.4(7) 7_565 . . . ? F5 C35 C69 O3 21.4(7) . . . . ? O5 C21 C45 F6 -158.1(12) . . . 7_575 ? O5 C21 C45 F6 -33.5(19) . . . . ? O5 C21 C45 F6 33.5(19) 7_575 . . 7_575 ? O5 C21 C45 F6 158.1(12) 7_575 . . . ? O5 C21 C45 F7 -84.2(13) 7_575 . . . ? O5 C21 C45 F7 84.2(13) . . . . ? N1 C1 C4 C6 0.0 . . . . ? C1 N1 C10 C8 0.0 . . . . ? C1 C4 C6 C8 0.0 . . . . ? C1 C4 C6 C48 -178.3(5) . . . . ? C4 C6 C8 C10 0.0 . . . . ? C4 C6 C48 C46 -147.7(3) . . . . ? C4 C6 C48 C50 31.8(5) . . . . ? C6 C8 C10 N1 0.0 . . . . ? C6 C48 C50 C52 -179.5(5) . . . . ? C8 C6 C48 C46 34.0(5) . . . . ? C8 C6 C48 C50 -146.5(3) . . . . ? C10 N1 C1 C4 0.0 . . . . ? N3 C32 C34 C36 0.0 . . . . ? C32 N3 C40 C38 0.0 . . . . ? C32 C34 C36 C38 0.0 . . . . ? C32 C34 C36 C68 178.2(7) . . . . ? C34 C36 C38 C40 0.0 . . . . ? C34 C36 C68 C70 -149.6(4) . . . . ? C34 C36 C68 C19 28.6(7) . . . . ? C36 C38 C40 N3 0.0 . . . . ? C36 C68 C70 C71 178.3(6) . . . . ? C36 C68 C19 C37 -178.3(6) . . . . ? C38 C36 C68 C70 28.5(7) . . . . ? C38 C36 C68 C19 -153.2(4) . . . . ? C40 N3 C32 C34 0.0 . . . . ? N4 C12 C14 C16 0.0 . . . . ? C12 N4 C20 C18 0.0 . . . . ? C12 C14 C16 C18 0.0 . . . . ? C12 C14 C16 C9 176.0(5) . . . . ? C14 C16 C18 C20 0.0 . . . . ? C14 C16 C9 C71 155.6(3) . . . . ? C14 C16 C9 C37 -25.3(6) . . . . ? C16 C18 C20 N4 0.0 . . . . ? C16 C9 C37 C19 -179.1(6) . . . . ? C18 C16 C9 C71 -28.3(6) . . . . ? C18 C16 C9 C37 150.8(4) . . . . ? C20 N4 C12 C14 0.0 . . . . ? N5 C2 C65 C29 -8(2) . . . . ? N6 C22 C24 C26 0.0 . . . . ? C22 N6 C30 C28 0.0 . . . . ? C22 C24 C26 C28 0.0 . . . . ? C22 C24 C26 C42 176.7(5) . . . . ? C24 C26 C28 C30 0.0 . . . . ? C24 C26 C42 C44 -30.2(6) . . . . ? C24 C26 C42 C52 149.8(3) . . . . ? C26 C28 C30 N6 0.0 . . . . ? C26 C42 C44 C46 180.0(5) . . . . ? C26 C42 C52 C50 -180.0(5) . . . . ? C28 C26 C42 C44 146.5(3) . . . . ? C28 C26 C42 C52 -33.5(5) . . . . ? C30 N6 C22 C24 0.0 . . . . ? C2 N5 C2 C65 3.6(15) 7_565 . . . ? C7 C29 C65 C2 -164.3(17) . . . . ? C13 C23 C27 C17 -86.4(11) . . . . ? C13 C23 C27 C17 86.4(11) . . . 7_565 ? C13 C23 C47 C51 0.000(1) . . . . ? C23 C13 C25 N2 0.000(1) . . . . ? C23 C47 C51 N2 0.000(1) . . . . ? C25 N2 C51 C47 0.000(1) . . . . ? C25 C13 C23 C27 180.000(1) . . . . ? C25 C13 C23 C47 0.000(1) . . . . ? C27 C17 C67 C7 -1.6(15) . . . . ? C27 C23 C47 C51 180.000(1) . . . . ? C29 C7 C67 C17 172.6(19) . . . . ? C42 C26 C28 C30 -176.7(5) . . . . ? C42 C44 C46 C48 0.0 . . . . ? C44 C42 C52 C50 0.0 . . . . ? C44 C46 C48 C6 179.5(5) . . . . ? C44 C46 C48 C50 0.0 . . . . ? C46 C48 C50 C52 0.0 . . . . ? C48 C6 C8 C10 178.3(5) . . . . ? C48 C50 C52 C42 0.0 . . . . ? C52 C42 C44 C46 0.0 . . . . ? C47 C23 C27 C17 -93.6(11) . . . 7_565 ? C47 C23 C27 C17 93.6(11) . . . . ? C51 N2 C25 C13 0.000(1) . . . . ? C65 C29 C65 C2 13(4) 7_565 . . . ? C67 C7 C29 C65 -1(3) 7_565 . . . ? C67 C7 C29 C65 177.5(17) . . . . ? C67 C7 C29 C65 1(3) . . . 7_565 ? C67 C7 C29 C65 -177.5(17) 7_565 . . 7_565 ? C67 C7 C67 C17 -9.1(19) 7_565 . . . ? C67 C17 C27 C17 12.3(18) . . . 7_565 ? C67 C17 C27 C23 -174.8(16) . . . . ? C68 C36 C38 C40 -178.2(7) . . . . ? C68 C70 C71 C9 0.0 . . . . ? C70 C68 C19 C37 0.0 . . . . ? C70 C71 C9 C16 179.1(6) . . . . ? C70 C71 C9 C37 0.0 . . . . ? C71 C9 C37 C19 0.0 . . . . ? C9 C16 C18 C20 -176.0(5) . . . . ? C9 C37 C19 C68 0.0 . . . . ? C19 C68 C70 C71 0.0 . . . . ? 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 0.000 -0.935 0.500 2466.5 568.0 '4 CF3COO,8 C4H9NO' 2 0.500 -0.280 0.000 2466.5 568.0 '4 CF3COO,8 C4H9NO'