#------------------------------------------------------------------------------ #$Date: 2025-03-28 03:40:20 +0200 (Fri, 28 Mar 2025) $ #$Revision: 298633 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/37/7063718.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_7063718 loop_ _publ_author_name 'Wang, Junwen' 'Li, Junfei' 'Xu, Jing-Wen' 'Feng, Hui-Jun' 'Liu, Qiao-Yun' _publ_section_title ; Thiazolothiazole-Based Metal--Organic Frameworks for Photocatalytic Coupling of Benzylamine and Degradation of Organic Dyes ; _journal_name_full 'New Journal of Chemistry' _journal_paper_doi 10.1039/D5NJ00340G _journal_year 2025 _chemical_formula_moiety 'C78 H42 Cd3 N12 O12 S6, 8[C3H7N]' _chemical_formula_sum 'C102 H98 Cd3 N20 O12 S6' _chemical_formula_weight 2325.56 _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 _atom_sites_solution_primary dual _audit_creation_date 2023-09-26 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-11-13 deposited with the CCDC. 2025-03-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 132.477(5) _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 45.899(6) _cell_length_b 17.4621(17) _cell_length_c 33.535(4) _cell_measurement_reflns_used 9974 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 24.00 _cell_measurement_theta_min 2.54 _cell_volume 19824(4) _computing_cell_refinement 'SAINT v8.37A (Bruker, 2015)' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'SAINT v8.37A (Bruker, 2015)' _computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _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 0.1597 _diffrn_reflns_av_unetI/netI 0.1404 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.991 _diffrn_reflns_limit_h_max 53 _diffrn_reflns_limit_h_min -53 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 39 _diffrn_reflns_limit_l_min -39 _diffrn_reflns_number 122987 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_theta_full 24.713 _diffrn_reflns_theta_max 24.713 _diffrn_reflns_theta_min 2.149 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.837 _exptl_absorpt_correction_type none _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.558 _exptl_crystal_description block _exptl_crystal_F_000 9488 _exptl_crystal_size_max 0.56 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.32 _refine_diff_density_max 1.809 _refine_diff_density_min -0.993 _refine_diff_density_rms 0.127 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1000 _refine_ls_number_reflns 16745 _refine_ls_number_restraints 1047 _refine_ls_restrained_S_all 1.075 _refine_ls_R_factor_all 0.1503 _refine_ls_R_factor_gt 0.0797 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1851 _refine_ls_wR_factor_ref 0.2102 _reflns_Friedel_coverage 0.000 _reflns_number_gt 8867 _reflns_number_total 16745 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj00340g2.cif _cod_data_source_block c2c _cod_database_code 7063718 _shelx_shelxl_version_number 2018/3 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_max 0.775 _shelx_estimated_absorpt_t_min 0.651 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups 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(N4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01 Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002 4.a Aromatic/amide H refined with riding coordinates: C4(H4), C14(H14), C16(H16), C20(H20), C26(H26), C28(H28), C32(H32), C34(H34), C42(H42), C48(H48), C56(H56), C58(H58), C62(H62), C68(H68), C70(H70), C5(H5), C21(H21), C43(H43), C11(H11), C45(H45), C3(H3), C25(H25), C51(H51), C13(H13), C53(H53), C27(H27), C55(H55), C7(H7), C57(H57), C31(H31), C63(H63), C65(H65), C17(H17), C35(H35), C9(H9), C73(H73), C37(H37), C75(H75), C19(H19), C77(H77), C39(H39), C79(H79) ; _smtbx_masks_special_details ; A solvent mask was calculated and 2040 electrons were found in a volume of 7644\%A^3^ in 1 void per unit cell. This is consistent with the presence of 8[C3H7N] per Asymmetric Unit which account for 2048 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL c2c_a.res in C2/c c2c.res created by SHELXL-2018/3 at 16:22:29 on 26-Sep-2023 REM Old TITL c2c in C2/c REM SHELXT solution in C2/c: R1 0.231, Rweak 0.037, Alpha 0.121 REM 0.486 for 581 systematic absences, Orientation as input REM Formula found by SHELXT: C74 N15 O16 S6 Cd3 CELL 0.71073 45.8994 17.4621 33.5352 90 132.477 90 ZERR 8 0.0055 0.0017 0.0042 0 0.005 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cd N O S UNIT 816 784 24 160 96 48 DELU SIMU 0.01 0.02 2 ISOR 0.005 0.01 N4 ISOR 0.001 0.002 N1 L.S. 4 PLAN 44 SIZE 0.32 0.36 0.56 TEMP 0 CONF list 4 MORE -1 BOND $H fmap 2 acta ABIN SHEL 999 0.85 OMIT -13 1 7 OMIT -10 2 8 OMIT -9 3 9 OMIT -6 4 3 OMIT -5 1 7 OMIT -4 12 3 OMIT -2 2 1 OMIT -2 6 5 REM REM REM WGHT 0.100000 FVAR 0.03730 CD1 3 0.845300 0.918125 0.979623 11.00000 0.04006 0.02488 = 0.04423 -0.00078 0.03122 -0.00157 CD3 3 0.488888 0.911257 0.683212 11.00000 0.03375 0.02848 = 0.03849 0.00182 0.02698 0.00040 CD2 3 0.822228 0.949285 0.847808 11.00000 0.04197 0.03163 = 0.04599 0.00278 0.03306 0.00033 S1 6 0.443303 0.485604 0.643140 11.00000 0.04226 0.03088 = 0.08809 0.00492 0.03029 0.00327 S4 6 0.888491 0.491411 1.018741 11.00000 0.04470 0.02321 = 0.08427 0.00020 0.02547 -0.00044 S6 6 0.778765 0.524623 0.810559 11.00000 0.05052 0.03171 = 0.08997 -0.00218 0.03177 -0.00107 S3 6 0.536812 0.337651 0.727985 11.00000 0.04196 0.02410 = 0.11454 0.00360 0.02751 0.00436 S2 6 0.793987 0.345225 0.932264 11.00000 0.05296 0.02683 = 0.12270 0.00062 0.04349 0.00024 S5 6 0.871790 0.375504 0.895053 11.00000 0.05634 0.03896 = 0.12564 0.00370 0.04348 0.00549 N1 4 0.824068 0.084952 0.856734 11.00000 0.01795 0.01639 = 0.02015 -0.00228 0.01231 -0.00028 O1 5 0.543293 0.910362 0.776659 11.00000 0.02927 0.05210 = 0.03948 -0.00565 0.02120 -0.00167 O4 5 0.913253 0.921687 1.027538 11.00000 0.04272 0.05588 = 0.04209 0.00671 0.02894 -0.00025 N4 4 0.842207 0.053216 0.981310 11.00000 0.02265 0.03350 = 0.04780 0.00150 0.02780 -0.00113 O6 5 0.578707 0.910518 0.863754 11.00000 0.03462 0.05793 = 0.04511 -0.00420 0.03030 0.00085 O8 5 0.755393 0.948469 0.802398 11.00000 0.04920 0.05783 = 0.05858 0.01466 0.03925 0.00685 O10 5 0.789884 0.925162 0.886836 11.00000 0.03422 0.05408 = 0.05180 0.00199 0.02858 0.00092 O12 5 0.468058 0.913228 0.595396 11.00000 0.04389 0.07389 = 0.03711 0.00283 0.02993 -0.00426 O3 5 0.877698 0.941223 0.940611 11.00000 0.03365 0.06347 = 0.04621 -0.00076 0.02572 0.00239 N6 4 0.489877 0.779913 0.687194 11.00000 0.05274 0.00944 = 0.04242 0.00090 0.03243 0.00086 N8 4 0.843770 0.786051 0.972178 11.00000 0.04778 0.03264 = 0.04478 0.00518 0.03386 0.00457 O7 5 0.864470 1.082811 0.564631 11.00000 0.04432 0.07310 = 0.04667 0.00485 0.03178 -0.00297 N10 4 0.823757 0.817485 0.847080 11.00000 0.04573 0.03297 = 0.05038 -0.00008 0.03189 0.00099 O2 5 0.531336 0.928459 0.665215 11.00000 0.04548 0.08740 = 0.04120 0.00422 0.02935 -0.00709 O9 5 0.865025 0.959811 0.830496 11.00000 0.05456 0.10326 = 0.04873 0.00918 0.03625 -0.00756 O5 5 0.801297 1.077806 0.496186 11.00000 0.04683 0.09870 = 0.03962 0.00408 0.02698 -0.00090 C46 1 0.575972 0.911797 0.823991 11.00000 0.03064 0.03734 = 0.03619 -0.00127 0.02343 0.00046 N5 4 0.489616 0.042486 0.686887 11.00000 0.05098 0.04077 = 0.05724 0.00217 0.03615 -0.00014 C4 1 0.454746 0.739638 0.652346 11.00000 0.04529 0.02393 = 0.05390 0.00394 0.02968 0.00149 AFIX 43 H4 2 0.431125 0.766771 0.629588 11.00000 -1.20000 AFIX 0 N3 4 0.812256 0.504349 0.946992 11.00000 0.04222 0.02954 = 0.08461 -0.00101 0.03620 -0.00216 C6 1 0.648598 0.920820 0.805476 11.00000 0.02478 0.08850 = 0.03197 0.00475 0.01814 0.00069 C8 1 0.757173 0.934725 0.839996 11.00000 0.03481 0.05182 = 0.04747 0.00433 0.02812 0.00767 N11 4 0.856422 0.533391 0.879210 11.00000 0.05639 0.02691 = 0.08289 -0.00900 0.03715 -0.00918 C12 1 0.822801 0.656507 0.847913 11.00000 0.03665 0.04209 = 0.05736 -0.01214 0.02877 0.00239 C14 1 0.879714 0.668428 1.010107 11.00000 0.03681 0.03352 = 0.05471 0.00574 0.02788 0.00784 AFIX 43 H14 2 0.903852 0.643344 1.034598 11.00000 -1.20000 AFIX 0 C16 1 0.453545 0.663536 0.650226 11.00000 0.05010 0.02238 = 0.05755 -0.00823 0.03041 -0.00593 AFIX 43 H16 2 0.429371 0.638719 0.625320 11.00000 -1.20000 AFIX 0 C18 1 0.844857 0.627832 0.976039 11.00000 0.03888 0.02325 = 0.06191 0.00065 0.03761 -0.00013 C20 1 0.613393 0.917801 0.795820 11.00000 0.02390 0.08010 = 0.03767 0.00116 0.01976 -0.00011 AFIX 43 H20 2 0.589229 0.919886 0.760339 11.00000 -1.20000 AFIX 0 O11 5 0.801965 0.956943 0.762512 11.00000 0.05795 0.10489 = 0.06376 0.02539 0.04677 0.02032 C22 1 0.488213 0.620505 0.685017 11.00000 0.04475 0.02504 = 0.05332 0.00068 0.03349 0.00411 C24 1 0.910738 0.940171 0.989087 11.00000 0.03441 0.04636 = 0.04323 -0.00283 0.02776 -0.00037 N7 4 0.460611 0.328398 0.658274 11.00000 0.04818 0.03027 = 0.06425 0.00731 0.02475 0.00513 C26 1 0.523872 0.079952 0.718449 11.00000 0.04231 0.03454 = 0.06960 0.00931 0.02834 0.00355 AFIX 43 H26 2 0.547152 0.051698 0.740557 11.00000 -1.20000 AFIX 0 C28 1 0.523580 0.661221 0.720615 11.00000 0.04466 0.02376 = 0.06405 0.00358 0.02820 0.00620 AFIX 43 H28 2 0.547511 0.635212 0.744185 11.00000 -1.20000 AFIX 0 C30 1 0.492272 0.287550 0.687557 11.00000 0.04323 0.02509 = 0.05575 0.00446 0.03041 0.00410 C32 1 0.811013 0.744622 0.940513 11.00000 0.03906 0.03336 = 0.06698 0.00403 0.02535 0.00260 AFIX 43 H32 2 0.787125 0.770656 0.916489 11.00000 -1.20000 AFIX 0 N2 4 0.870296 0.334359 1.004937 11.00000 0.06478 0.02054 = 0.07918 0.00224 0.04330 0.00310 C34 1 0.522915 0.737210 0.720687 11.00000 0.04480 0.02763 = 0.05865 0.00006 0.03227 -0.00193 AFIX 43 H34 2 0.546879 0.762729 0.745541 11.00000 -1.20000 AFIX 0 C36 1 0.501908 0.930577 0.615473 11.00000 0.04239 0.06194 = 0.03772 0.00536 0.02664 -0.00646 C38 1 0.822360 0.577390 0.848897 11.00000 0.04960 0.03674 = 0.06043 -0.01254 0.03408 -0.00683 N9 4 0.519022 0.494929 0.713048 11.00000 0.05812 0.03730 = 0.08100 0.00363 0.03767 0.00550 C40 1 0.838598 0.210749 0.977451 11.00000 0.06108 0.00759 = 0.06960 0.00129 0.04869 0.00320 C42 1 0.858498 0.698730 0.880762 11.00000 0.04017 0.03613 = 0.06109 -0.00890 0.02342 0.00080 AFIX 43 H42 2 0.882666 0.673418 0.903447 11.00000 -1.20000 AFIX 0 C44 1 0.826792 0.323268 0.855019 11.00000 0.05884 0.02549 = 0.07547 -0.00353 0.05398 -0.00601 N46 4 0.794617 0.366344 0.826194 11.00000 0.07147 0.02728 = 0.08038 -0.00955 0.05299 -0.01465 C48 1 0.877852 0.746355 1.006931 11.00000 0.03535 0.04134 = 0.05317 -0.00032 0.02308 0.00210 AFIX 43 H48 2 0.901381 0.773729 1.030001 11.00000 -1.20000 AFIX 0 C50 1 0.719783 0.927565 0.828472 11.00000 0.03086 0.07087 = 0.04303 0.00613 0.02449 -0.00101 C52 1 0.507051 0.957742 0.578532 11.00000 0.04164 0.06235 = 0.04270 -0.00507 0.03098 -0.00983 C54 1 0.485784 0.536517 0.682085 11.00000 0.04970 0.03480 = 0.06923 0.00269 0.03619 0.00132 C56 1 0.947046 0.973950 0.960648 11.00000 0.02951 0.06790 = 0.04704 0.00397 0.02456 0.00058 AFIX 43 H56 2 0.923671 0.969019 0.924701 11.00000 -1.20000 AFIX 0 C58 1 0.857221 0.775805 0.878938 11.00000 0.04313 0.02766 = 0.06363 -0.01667 0.02382 -0.00568 AFIX 43 H58 2 0.881114 0.802085 0.901233 11.00000 -1.20000 AFIX 0 C60 1 0.822444 0.426554 0.957821 11.00000 0.04927 0.02692 = 0.08687 0.00037 0.04102 0.00228 C62 1 0.788602 0.699533 0.815440 11.00000 0.03739 0.03035 = 0.06179 -0.00518 0.01558 -0.00491 AFIX 43 H62 2 0.764291 0.674734 0.792705 11.00000 -1.20000 AFIX 0 C64 1 0.471233 0.402794 0.667803 11.00000 0.04525 0.02757 = 0.06225 0.00878 0.03227 0.00951 C66 1 0.613633 0.912151 0.835247 11.00000 0.02534 0.08748 = 0.03347 0.00387 0.01927 -0.00169 C68 1 0.526454 0.160590 0.719873 11.00000 0.04896 0.03954 = 0.07409 0.01116 0.03187 0.00348 AFIX 43 H68 2 0.550956 0.184657 0.742054 11.00000 -1.20000 AFIX 0 C70 1 0.457303 0.084545 0.657123 11.00000 0.04598 0.02994 = 0.06706 0.00778 0.02563 0.00125 AFIX 43 H70 2 0.433155 0.059230 0.635834 11.00000 -1.20000 AFIX 0 C72 1 0.826790 0.243303 0.857442 11.00000 0.05422 0.03843 = 0.06087 -0.00028 0.04145 -0.00187 C74 1 0.845313 0.545463 0.977205 11.00000 0.04011 0.03656 = 0.07548 0.00589 0.03591 0.00399 C76 1 0.492272 0.203108 0.688042 11.00000 0.04964 0.03504 = 0.05831 0.01365 0.02876 0.00383 C78 1 0.843762 0.456795 0.868790 11.00000 0.05293 0.02777 = 0.08950 -0.00322 0.04976 0.00073 C80 1 0.830290 1.074428 0.546003 11.00000 0.04495 0.08547 = 0.04150 0.00854 0.03160 -0.00314 C5 1 0.477067 0.960021 0.524720 11.00000 0.04377 0.08051 = 0.04056 0.00365 0.03057 -0.01185 AFIX 43 H5 2 0.452387 0.942825 0.510168 11.00000 -1.20000 AFIX 0 C41 1 0.481218 0.987588 0.488688 11.00000 0.03707 0.07964 = 0.04096 0.00526 0.02844 -0.00579 C21 1 0.789660 0.776447 0.815954 11.00000 0.04413 0.03149 = 0.06496 -0.00159 0.01930 0.01335 AFIX 43 H21 2 0.765833 0.802953 0.793871 11.00000 -1.20000 AFIX 0 C43 1 0.873793 0.092502 1.007418 11.00000 0.04873 0.02472 = 0.07237 0.00042 0.03283 0.00949 AFIX 43 H43 2 0.897790 0.067179 1.026700 11.00000 -1.20000 AFIX 0 C11 1 0.793426 0.123512 0.829989 11.00000 0.05124 0.03169 = 0.06333 0.00457 0.02733 -0.00445 AFIX 43 H11 2 0.769441 0.097943 0.810180 11.00000 -1.20000 AFIX 0 C45 1 0.808240 0.087180 0.949324 11.00000 0.04091 0.03331 = 0.07797 -0.00753 0.03522 0.00113 AFIX 43 H45 2 0.785510 0.057273 0.928095 11.00000 -1.20000 AFIX 0 C23 1 0.836324 0.962468 0.781583 11.00000 0.05744 0.08169 = 0.05313 0.00937 0.04386 0.00932 C47 1 0.837851 0.294139 0.975851 11.00000 0.05421 0.01131 = 0.07351 0.00518 0.04711 0.00265 C3 1 0.455247 1.018035 0.399425 11.00000 0.04524 0.11209 = 0.03925 0.00838 0.02525 -0.00745 AFIX 43 H3 2 0.433907 1.022308 0.362379 11.00000 -1.20000 AFIX 0 C49 1 0.860177 0.409462 0.994030 11.00000 0.05216 0.02155 = 0.07356 -0.01239 0.03922 -0.00265 C25 1 0.793028 0.199585 0.828116 11.00000 0.05078 0.03000 = 0.07706 0.00312 0.04000 -0.00470 AFIX 43 H25 2 0.768741 0.224470 0.805896 11.00000 -1.20000 AFIX 0 C51 1 0.456769 0.165142 0.655287 11.00000 0.04590 0.04222 = 0.06771 0.00521 0.03009 0.00138 AFIX 43 H51 2 0.433029 0.191894 0.632522 11.00000 -1.20000 AFIX 0 C13 1 0.873424 0.171922 1.007911 11.00000 0.05731 0.02698 = 0.07753 0.00577 0.03664 0.00676 AFIX 43 H13 2 0.897126 0.198819 1.029194 11.00000 -1.20000 AFIX 0 C53 1 0.809751 0.666222 0.940567 11.00000 0.03885 0.03021 = 0.08307 -0.00491 0.02262 -0.00340 AFIX 43 H53 2 0.785864 0.640018 0.917303 11.00000 -1.20000 AFIX 0 C27 1 0.648885 0.925888 0.763193 11.00000 0.03227 0.10784 = 0.03841 0.01057 0.02113 0.00381 AFIX 43 H27 2 0.625064 0.926543 0.727367 11.00000 -1.20000 AFIX 0 C55 1 0.804234 0.166352 0.945301 11.00000 0.05357 0.03228 = 0.08789 -0.00350 0.04121 0.00055 AFIX 43 H55 2 0.779413 0.189159 0.921901 11.00000 -1.20000 AFIX 0 C7 1 0.856500 1.039160 0.636755 11.00000 0.04759 0.10754 = 0.05746 0.01455 0.03723 0.00473 AFIX 43 H7 2 0.881941 1.044861 0.650234 11.00000 -1.20000 AFIX 0 C57 1 0.719411 0.921369 0.868950 11.00000 0.02982 0.10131 = 0.03419 0.00245 0.01856 -0.00078 AFIX 43 H57 2 0.743505 0.919980 0.904523 11.00000 -1.20000 AFIX 0 C29 1 0.840977 0.977902 0.743546 11.00000 0.05417 0.10713 = 0.05646 0.01990 0.04307 0.01253 C59 1 0.509492 0.419499 0.702894 11.00000 0.04500 0.02984 = 0.08285 0.00559 0.03360 0.00838 C15 1 0.946560 0.962057 1.000271 11.00000 0.02712 0.05645 = 0.04787 0.00049 0.02415 -0.00659 C61 1 0.684727 0.917022 0.859626 11.00000 0.02440 0.12558 = 0.03629 0.00458 0.01777 0.00204 C31 1 0.860590 0.195593 0.887027 11.00000 0.04750 0.03938 = 0.09269 0.01008 0.03989 0.00087 AFIX 43 H31 2 0.885457 0.217946 0.908146 11.00000 -1.20000 AFIX 0 C63 1 0.683110 0.929732 0.774406 11.00000 0.03464 0.09900 = 0.03855 0.01062 0.02708 -0.00023 AFIX 43 H63 2 0.682609 0.933853 0.746299 11.00000 -1.20000 AFIX 0 C2 1 0.851596 1.017309 0.670775 11.00000 0.04969 0.11002 = 0.05932 0.02196 0.03939 0.00791 C65 1 0.857652 0.118645 0.885369 11.00000 0.03549 0.03862 = 0.08318 0.00757 0.02305 0.00665 AFIX 43 H65 2 0.880538 0.089255 0.905484 11.00000 -1.20000 AFIX 0 C33 1 0.982267 0.993684 0.972685 11.00000 0.03776 0.08062 = 0.04353 0.00539 0.02727 0.00084 C67 1 0.824533 1.053166 0.582466 11.00000 0.04826 0.11051 = 0.05189 0.01207 0.03695 0.00594 C17 1 0.809038 0.991467 0.689639 11.00000 0.04934 0.11902 = 0.05741 0.02118 0.03845 0.01492 AFIX 43 H17 2 0.783710 0.987009 0.676718 11.00000 -1.20000 AFIX 0 C69 1 0.806675 0.441299 0.835920 11.00000 0.05732 0.01952 = 0.07789 -0.00463 0.04424 -0.00157 C35 1 1.016816 1.029341 0.944388 11.00000 0.06198 0.11888 = 0.05604 0.00092 0.04653 -0.02048 AFIX 43 H35 2 1.016499 1.038229 0.916753 11.00000 -1.20000 AFIX 0 C71 1 0.813655 1.012282 0.652782 11.00000 0.05157 0.10832 = 0.05454 0.02461 0.03928 0.01261 C9 1 0.449271 0.987938 0.431803 11.00000 0.04333 0.09976 = 0.04291 0.00876 0.02934 -0.01177 AFIX 43 H9 2 0.424759 0.968381 0.416433 11.00000 -1.20000 AFIX 0 C73 1 0.787317 1.044539 0.564060 11.00000 0.04925 0.14378 = 0.05615 0.02481 0.03608 0.00094 AFIX 43 H73 2 0.765410 1.051913 0.527525 11.00000 -1.20000 AFIX 0 C37 1 0.983321 1.008971 0.931651 11.00000 0.05214 0.11070 = 0.04876 -0.00563 0.03365 -0.01961 AFIX 43 H37 2 0.960232 1.004619 0.895456 11.00000 -1.20000 AFIX 0 C75 1 0.781707 1.025639 0.597611 11.00000 0.04450 0.13696 = 0.05442 0.01921 0.03552 0.00234 AFIX 43 H75 2 0.756101 1.021430 0.583749 11.00000 -1.20000 AFIX 0 C19 1 0.884336 1.002643 0.727662 11.00000 0.04539 0.12318 = 0.06899 0.03256 0.04093 0.00873 AFIX 43 H19 2 0.910003 1.005283 0.741595 11.00000 -1.20000 AFIX 0 C77 1 0.878372 0.985006 0.761347 11.00000 0.05273 0.12865 = 0.05921 0.02808 0.03477 0.00663 AFIX 43 H77 2 0.900303 0.977400 0.797842 11.00000 -1.20000 AFIX 0 C39 1 0.683954 0.907086 0.899909 11.00000 0.03338 0.17348 = 0.04097 0.01130 0.02205 0.00253 AFIX 43 H39 2 0.707526 0.900414 0.935508 11.00000 -1.20000 AFIX 0 C79 1 0.648990 0.906965 0.887989 11.00000 0.03926 0.15652 = 0.04392 0.01309 0.02329 0.00219 AFIX 43 H79 2 0.649102 0.903348 0.915760 11.00000 -1.20000 AFIX 0 HKLF 4 REM c2c_a.res in C2/c REM wR2 = 0.2102, GooF = S = 1.079, Restrained GooF = 1.075 for all data REM R1 = 0.0797 for 8867 Fo > 4sig(Fo) and 0.1503 for all 16745 data REM 1000 parameters refined using 1047 restraints END WGHT 0.1061 13.5070 REM Highest difference peak 1.809, deepest hole -0.993, 1-sigma level 0.127 Q1 1 0.4872 0.9563 0.6818 11.00000 0.05 1.81 Q2 1 0.8233 0.8989 0.8477 11.00000 0.05 1.45 Q3 1 0.8441 0.9829 0.9803 11.00000 0.05 1.04 Q4 1 0.8460 0.8771 0.9791 11.00000 0.05 0.81 Q5 1 0.4874 0.8762 0.6814 11.00000 0.05 0.80 Q6 1 0.6813 0.9666 0.8979 11.00000 0.05 0.70 Q7 1 0.4877 0.8421 0.6805 11.00000 0.05 0.68 Q8 1 0.8373 0.0886 0.8509 11.00000 0.05 0.66 Q9 1 0.8257 0.2031 0.8485 11.00000 0.05 0.65 Q10 1 0.8270 0.0351 0.8583 11.00000 0.05 0.63 Q11 1 0.8068 0.3456 0.9705 11.00000 0.05 0.61 Q12 1 0.7511 0.8129 0.7993 11.00000 0.05 0.60 Q13 1 0.7743 0.3791 0.8024 11.00000 0.05 0.58 Q14 1 1.0308 1.1099 0.9489 11.00000 0.05 0.56 Q15 1 0.6502 0.9557 0.9189 11.00000 0.05 0.56 Q16 1 0.8565 0.6598 0.8631 11.00000 0.05 0.55 Q17 1 0.8220 0.1293 0.8493 11.00000 0.05 0.55 Q18 1 0.4680 0.7747 0.6708 11.00000 0.05 0.54 Q19 1 0.4930 0.5830 0.6888 11.00000 0.05 0.53 Q20 1 0.5001 0.9813 0.6591 11.00000 0.05 0.53 Q21 1 0.8775 0.5199 0.8971 11.00000 0.05 0.53 Q22 1 0.8228 0.4608 0.9598 11.00000 0.05 0.52 Q23 1 0.4979 0.6384 0.6817 11.00000 0.05 0.51 Q24 1 0.5136 0.4565 0.7076 11.00000 0.05 0.51 Q25 1 0.6452 0.9583 0.8821 11.00000 0.05 0.50 Q26 1 0.7965 0.9125 0.7121 11.00000 0.05 0.50 Q27 1 0.4814 0.0836 0.6708 11.00000 0.05 0.50 Q28 1 0.5330 0.8801 0.6677 11.00000 0.05 0.49 Q29 1 0.5147 0.8891 0.5892 11.00000 0.05 0.49 Q30 1 0.8777 0.6627 0.9177 11.00000 0.05 0.48 Q31 1 0.8455 0.7263 0.9881 11.00000 0.05 0.48 Q32 1 0.8418 0.1627 0.9804 11.00000 0.05 0.48 Q33 1 0.6146 0.9443 0.8389 11.00000 0.05 0.48 Q34 1 0.7726 0.2386 0.7600 11.00000 0.05 0.47 Q35 1 0.8086 0.8089 0.9804 11.00000 0.05 0.46 Q36 1 1.0195 1.1043 0.9208 11.00000 0.05 0.46 Q37 1 0.8251 0.6168 0.8476 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-0.2500 32 12 1 4.2452 0.1944 33 1 0 -14.6037 0.4568 33 1 1 -39.4020 0.0897 33 1 2 9.6471 0.1400 33 1 3 29.3959 0.1569 33 1 4 -23.2424 0.1831 33 1 5 40.4210 0.1145 33 1 6 8.2429 -0.4462 33 1 7 44.5924 0.3672 33 3 0 -3.0664 0.2850 33 3 1 -28.9741 -0.0198 33 3 2 -2.2411 0.1604 33 3 3 -3.8716 0.1358 33 3 4 17.2370 0.0233 33 3 5 -20.7140 -0.4168 33 3 6 1.9029 -0.4056 33 5 0 -0.3667 0.0822 33 5 1 3.3002 0.0545 33 5 2 -7.9211 -0.0064 33 5 3 -4.0131 0.0740 33 5 4 -6.4532 -0.1359 33 5 5 22.0880 0.5613 33 5 6 13.4992 0.0963 33 7 0 -16.4420 -0.3527 33 7 1 27.9435 0.2742 33 7 2 -2.9529 0.0087 33 7 3 -15.0925 0.0559 33 7 4 26.4141 0.0541 33 7 5 -34.0136 -0.8293 33 9 0 19.0887 0.2497 33 9 1 -13.6012 -0.0289 33 9 2 3.6065 0.8315 33 9 3 25.2952 0.2172 33 11 0 -42.3448 -0.7256 33 11 1 -4.2362 -0.6274 34 0 0 122.1236 -0.2607 34 0 2 -46.6951 -0.0981 34 0 4 25.7214 -1.0736 34 0 6 -89.9443 0.0841 34 2 0 -28.8154 0.0434 34 2 1 5.9085 -0.1198 34 2 2 16.0608 0.1350 34 2 3 -15.6327 -0.3639 34 2 4 -6.9974 -0.0804 34 2 5 20.4268 0.1357 34 2 6 45.1712 -0.1212 34 4 0 -5.1192 0.1463 34 4 1 31.6294 -0.2765 34 4 2 18.4203 -0.1955 34 4 3 -32.4621 -0.2893 34 4 4 16.0025 0.2429 34 4 5 13.4799 -0.6032 34 6 0 -18.5548 0.0449 34 6 1 -19.8019 0.1296 34 6 2 -19.4594 0.0685 34 6 3 12.6839 0.2236 34 6 4 3.5229 -0.7481 34 8 0 -9.7217 0.0273 34 8 1 8.4352 0.3302 34 8 2 -8.1830 -0.1998 34 8 3 25.4176 -1.3472 34 10 0 23.5789 1.1276 34 10 1 22.9751 -0.0964 35 1 0 -2.8794 -0.0277 35 1 1 -3.4588 -0.3338 35 1 2 13.3474 -0.5162 35 1 3 -28.8730 -0.1813 35 1 4 -22.1566 0.1498 35 1 5 -9.4714 0.1895 35 3 0 -5.1799 -0.0265 35 3 1 11.5016 -1.0795 35 3 2 4.7925 -0.0918 35 3 3 23.7469 0.6793 35 3 4 -19.7839 0.1602 35 3 5 -29.5810 -0.1325 35 5 0 15.1403 -0.2094 35 5 1 -33.2242 -0.2883 35 5 2 0.2900 0.5042 35 5 3 -17.3736 -0.5510 35 5 4 26.0662 -0.1583 35 7 0 -40.6256 0.1213 35 7 1 27.2055 0.1733 35 7 2 -38.9570 -1.5211 35 7 3 32.0713 0.0962 35 9 0 31.8836 -0.2949 35 9 1 -26.9131 -0.8761 36 0 0 -24.1371 3.0431 36 0 2 -4.9595 -0.1068 36 0 4 -104.9561 0.1765 36 2 0 27.0875 -1.4974 36 2 1 8.0362 0.9020 36 2 2 3.0774 0.1219 36 2 3 23.7816 0.0626 36 2 4 86.2514 -0.3669 36 4 0 -30.0817 -0.0810 36 4 1 14.7596 0.4878 36 4 2 24.7064 0.3616 36 4 3 -34.5800 -0.4811 36 6 0 12.0256 0.1404 36 6 1 -12.3507 -0.0022 36 6 2 -64.0660 0.2037 36 8 0 -24.3571 -0.8111 36 8 1 -29.1255 0.6706 37 1 0 12.3188 -0.0504 37 1 1 -8.6281 0.0592 37 1 2 -23.5338 0.2765 37 1 3 9.7353 -0.1389 37 3 0 19.1858 -0.3603 37 3 1 37.6276 0.0185 37 3 2 -0.5957 0.2327 37 3 3 -25.4806 -0.8729 37 5 0 -2.1520 0.4279 37 5 1 33.6813 -0.0023 37 5 2 16.9750 -0.2644 37 7 0 -10.2917 0.0961 37 7 1 -26.2324 -0.4186 38 0 0 20.6566 0.2812 38 0 2 54.3354 -2.2413 38 2 0 -32.9926 -0.2576 38 2 1 -5.1661 -0.4957 38 2 2 -19.5813 -0.3440 38 4 0 -3.2520 -0.0072 38 4 1 -31.4724 -0.5099 38 6 0 7.0286 0.0021 39 1 0 -0.1788 -1.4914 39 1 1 9.1181 0.4683 39 3 0 2.3152 -0.2540 39 3 1 5.5090 1.1004 39 5 0 18.2210 1.4250 40 0 0 -26.9818 0.0708 40 2 0 15.5898 -0.3085 0 0 0 0.0 0.0 ; _shelx_fab_checksum 68937 _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 Cd1 Cd 0.84530(2) 0.91813(3) 0.97962(2) 0.0341(2) Uani 1 1 d . U . . . Cd3 Cd 0.48889(2) 0.91126(3) 0.68321(2) 0.03143(19) Uani 1 1 d . U . . . Cd2 Cd 0.82223(2) 0.94928(3) 0.84781(2) 0.0371(2) Uani 1 1 d . U . . . S1 S 0.44330(7) 0.48560(13) 0.64314(11) 0.0651(8) Uani 1 1 d . U . . . S4 S 0.88849(7) 0.49141(12) 1.01874(11) 0.0657(8) Uani 1 1 d . U . . . S6 S 0.77876(8) 0.52462(13) 0.81056(11) 0.0704(8) Uani 1 1 d . U . . . S3 S 0.53681(7) 0.33765(13) 0.72798(12) 0.0812(10) Uani 1 1 d . U . . . S2 S 0.79399(8) 0.34522(13) 0.93226(12) 0.0806(9) Uani 1 1 d . U . . . S5 S 0.87179(8) 0.37550(14) 0.89505(13) 0.0885(10) Uani 1 1 d . U . . . N1 N 0.82407(17) 0.0850(3) 0.8567(2) 0.0186(12) Uani 1 1 d . U . . . O1 O 0.54329(15) 0.9104(3) 0.7767(2) 0.0419(13) Uani 1 1 d . U . . . O4 O 0.91325(16) 0.9217(3) 1.0275(2) 0.0467(14) Uani 1 1 d . U . . . N4 N 0.84221(18) 0.0532(3) 0.9813(3) 0.0313(15) Uani 1 1 d . U . . . O6 O 0.57871(15) 0.9105(3) 0.8638(2) 0.0431(14) Uani 1 1 d . U . . . O8 O 0.75539(16) 0.9485(3) 0.8024(2) 0.0528(15) Uani 1 1 d . U . . . O10 O 0.78988(16) 0.9252(3) 0.8868(2) 0.0471(14) Uani 1 1 d . U . . . O12 O 0.46806(17) 0.9132(3) 0.5954(2) 0.0495(15) Uani 1 1 d . U . . . O3 O 0.87770(16) 0.9412(3) 0.9406(2) 0.0488(14) Uani 1 1 d . U . . . N6 N 0.48988(19) 0.7799(3) 0.6872(2) 0.0346(15) Uani 1 1 d . U . . . N8 N 0.8438(2) 0.7861(4) 0.9722(3) 0.0396(16) Uani 1 1 d . U . . . O7 O 0.86447(17) 1.0828(3) 0.5646(2) 0.0538(16) Uani 1 1 d . U . . . N10 N 0.8238(2) 0.8175(4) 0.8471(3) 0.0435(16) Uani 1 1 d . U . . . O2 O 0.53134(18) 0.9285(3) 0.6652(2) 0.0580(16) Uani 1 1 d . U . . . O9 O 0.86503(18) 0.9598(4) 0.8305(2) 0.0677(18) Uani 1 1 d . U . . . O5 O 0.80130(18) 1.0778(4) 0.4962(2) 0.0635(17) Uani 1 1 d . U . . . C46 C 0.5760(2) 0.9118(4) 0.8240(3) 0.0340(17) Uani 1 1 d . U . . . N5 N 0.4896(2) 0.0425(4) 0.6869(3) 0.0500(18) Uani 1 1 d . U . . . C4 C 0.4547(2) 0.7396(4) 0.6523(3) 0.044(2) Uani 1 1 d . U . . . H4 H 0.431125 0.766771 0.629588 0.053 Uiso 1 1 calc R U . . . N3 N 0.8123(2) 0.5043(4) 0.9470(3) 0.058(2) Uani 1 1 d . U . . . C6 C 0.6486(2) 0.9208(5) 0.8055(3) 0.0493(19) Uani 1 1 d . U . . . C8 C 0.7572(3) 0.9347(5) 0.8400(4) 0.0444(19) Uani 1 1 d . U . . . N11 N 0.8564(2) 0.5334(4) 0.8792(3) 0.064(2) Uani 1 1 d . U . . . C12 C 0.8228(3) 0.6565(5) 0.8479(3) 0.048(2) Uani 1 1 d . U . . . C14 C 0.8797(2) 0.6684(4) 1.0101(3) 0.044(2) Uani 1 1 d . U . . . H14 H 0.903852 0.643344 1.034598 0.053 Uiso 1 1 calc R U . . . C16 C 0.4535(3) 0.6635(4) 0.6502(3) 0.048(2) Uani 1 1 d . U . . . H16 H 0.429371 0.638719 0.625320 0.058 Uiso 1 1 calc R U . . . C18 C 0.8449(2) 0.6278(4) 0.9760(3) 0.0384(18) Uani 1 1 d . U . . . C20 C 0.6134(2) 0.9178(5) 0.7958(3) 0.048(2) Uani 1 1 d . U . . . H20 H 0.589229 0.919886 0.760339 0.058 Uiso 1 1 calc R U . . . O11 O 0.80197(19) 0.9569(4) 0.7625(2) 0.0708(18) Uani 1 1 d . U . . . C22 C 0.4882(2) 0.6205(4) 0.6850(3) 0.0407(19) Uani 1 1 d . U . . . C24 C 0.9107(3) 0.9402(4) 0.9891(4) 0.0401(18) Uani 1 1 d . U . . . N7 N 0.4606(2) 0.3284(4) 0.6583(3) 0.059(2) Uani 1 1 d . U . . . C26 C 0.5239(3) 0.0800(5) 0.7184(4) 0.057(2) Uani 1 1 d . U . . . H26 H 0.547152 0.051698 0.740557 0.068 Uiso 1 1 calc R U . . . C28 C 0.5236(3) 0.6612(4) 0.7206(3) 0.051(2) Uani 1 1 d . U . . . H28 H 0.547511 0.635212 0.744185 0.061 Uiso 1 1 calc R U . . . C30 C 0.4923(2) 0.2875(4) 0.6876(3) 0.044(2) Uani 1 1 d . U . . . C32 C 0.8110(3) 0.7446(5) 0.9405(4) 0.055(2) Uani 1 1 d . U . . . H32 H 0.787125 0.770656 0.916489 0.066 Uiso 1 1 calc R U . . . N2 N 0.8703(2) 0.3344(4) 1.0049(3) 0.059(2) Uani 1 1 d . U . . . C34 C 0.5229(3) 0.7372(4) 0.7207(3) 0.046(2) Uani 1 1 d . U . . . H34 H 0.546879 0.762729 0.745541 0.055 Uiso 1 1 calc R U . . . C36 C 0.5019(3) 0.9306(5) 0.6155(4) 0.048(2) Uani 1 1 d . U . . . C38 C 0.8224(3) 0.5774(5) 0.8489(4) 0.051(2) Uani 1 1 d . U . . . N9 N 0.5190(2) 0.4949(4) 0.7130(3) 0.067(2) Uani 1 1 d . U . . . C40 C 0.8386(3) 0.2107(4) 0.9775(3) 0.0423(19) Uani 1 1 d . U . . . C42 C 0.8585(3) 0.6987(5) 0.8808(3) 0.055(2) Uani 1 1 d . U . . . H42 H 0.882666 0.673418 0.903447 0.066 Uiso 1 1 calc R U . . . C44 C 0.8268(3) 0.3233(5) 0.8550(4) 0.0461(19) Uani 1 1 d . U . . . N46 N 0.7946(2) 0.3663(4) 0.8262(3) 0.0583(19) Uani 1 1 d . U . . . C48 C 0.8779(3) 0.7464(5) 1.0069(3) 0.049(2) Uani 1 1 d . U . . . H48 H 0.901381 0.773729 1.030001 0.059 Uiso 1 1 calc R U . . . C50 C 0.7198(2) 0.9276(5) 0.8285(3) 0.0486(19) Uani 1 1 d . U . . . C52 C 0.5071(3) 0.9577(5) 0.5785(3) 0.047(2) Uani 1 1 d . U . . . C54 C 0.4858(3) 0.5365(5) 0.6821(4) 0.055(2) Uani 1 1 d . U . . . C56 C 0.9470(2) 0.9740(5) 0.9606(3) 0.049(2) Uani 1 1 d . U . . . H56 H 0.923671 0.969019 0.924701 0.059 Uiso 1 1 calc R U . . . C58 C 0.8572(3) 0.7758(4) 0.8789(3) 0.055(2) Uani 1 1 d . U . . . H58 H 0.881114 0.802085 0.901233 0.066 Uiso 1 1 calc R U . . . C60 C 0.8224(3) 0.4266(5) 0.9578(4) 0.058(2) Uani 1 1 d . U . . . C62 C 0.7886(3) 0.6995(5) 0.8154(3) 0.058(3) Uani 1 1 d . U . . . H62 H 0.764291 0.674734 0.792705 0.070 Uiso 1 1 calc R U . . . C64 C 0.4712(3) 0.4028(4) 0.6678(4) 0.048(2) Uani 1 1 d . U . . . C66 C 0.6136(2) 0.9122(5) 0.8352(3) 0.0493(19) Uani 1 1 d . U . . . C68 C 0.5265(3) 0.1606(5) 0.7199(4) 0.062(2) Uani 1 1 d . U . . . H68 H 0.550956 0.184657 0.742054 0.075 Uiso 1 1 calc R U . . . C70 C 0.4573(3) 0.0845(5) 0.6571(4) 0.058(3) Uani 1 1 d . U . . . H70 H 0.433155 0.059230 0.635834 0.070 Uiso 1 1 calc R U . . . C72 C 0.8268(3) 0.2433(5) 0.8574(4) 0.049(2) Uani 1 1 d . U . . . C74 C 0.8453(3) 0.5455(5) 0.9772(4) 0.053(2) Uani 1 1 d . U . . . C76 C 0.4923(3) 0.2031(5) 0.6880(3) 0.054(2) Uani 1 1 d . U . . . C78 C 0.8438(3) 0.4568(5) 0.8688(4) 0.055(2) Uani 1 1 d . U . . . C80 C 0.8303(3) 1.0744(5) 0.5460(4) 0.055(2) Uani 1 1 d . U . . . C5 C 0.4771(3) 0.9600(5) 0.5247(3) 0.053(2) Uani 1 1 d . U . . . H5 H 0.452387 0.942825 0.510168 0.064 Uiso 1 1 calc R U . . . C41 C 0.4812(2) 0.9876(5) 0.4887(3) 0.051(2) Uani 1 1 d . U . . . C21 C 0.7897(3) 0.7764(5) 0.8160(4) 0.061(3) Uani 1 1 d . U . . . H21 H 0.765833 0.802953 0.793871 0.074 Uiso 1 1 calc R U . . . C43 C 0.8738(3) 0.0925(4) 1.0074(4) 0.055(2) Uani 1 1 d . U . . . H43 H 0.897790 0.067179 1.026700 0.066 Uiso 1 1 calc R U . . . C11 C 0.7934(3) 0.1235(5) 0.8300(3) 0.058(2) Uani 1 1 d . U . . . H11 H 0.769441 0.097943 0.810180 0.070 Uiso 1 1 calc R U . . . C45 C 0.8082(3) 0.0872(5) 0.9493(4) 0.055(2) Uani 1 1 d . U . . . H45 H 0.785510 0.057273 0.928095 0.066 Uiso 1 1 calc R U . . . C23 C 0.8363(3) 0.9625(6) 0.7816(4) 0.059(2) Uani 1 1 d . U . . . C47 C 0.8379(3) 0.2941(4) 0.9759(3) 0.0430(19) Uani 1 1 d . U . . . C3 C 0.4552(3) 1.0180(6) 0.3994(4) 0.068(3) Uani 1 1 d . U . . . H3 H 0.433907 1.022308 0.362379 0.082 Uiso 1 1 calc R U . . . C49 C 0.8602(3) 0.4095(4) 0.9940(4) 0.052(2) Uani 1 1 d . U . . . C25 C 0.7930(3) 0.1996(5) 0.8281(4) 0.055(2) Uani 1 1 d . U . . . H25 H 0.768741 0.224470 0.805896 0.066 Uiso 1 1 calc R U . . . C51 C 0.4568(3) 0.1651(5) 0.6553(4) 0.059(2) Uani 1 1 d . U . . . H51 H 0.433029 0.191894 0.632522 0.071 Uiso 1 1 calc R U . . . C13 C 0.8734(3) 0.1719(5) 1.0079(4) 0.061(2) Uani 1 1 d . U . . . H13 H 0.897126 0.198819 1.029194 0.074 Uiso 1 1 calc R U . . . C53 C 0.8098(3) 0.6662(5) 0.9406(4) 0.066(3) Uani 1 1 d . U . . . H53 H 0.785864 0.640018 0.917303 0.079 Uiso 1 1 calc R U . . . C27 C 0.6489(3) 0.9259(5) 0.7632(3) 0.062(2) Uani 1 1 d . U . . . H27 H 0.625064 0.926543 0.727367 0.074 Uiso 1 1 calc R U . . . C55 C 0.8042(3) 0.1664(5) 0.9453(4) 0.063(2) Uani 1 1 d . U . . . H55 H 0.779413 0.189159 0.921901 0.076 Uiso 1 1 calc R U . . . C7 C 0.8565(3) 1.0392(6) 0.6368(4) 0.069(2) Uani 1 1 d . U . . . H7 H 0.881941 1.044861 0.650234 0.083 Uiso 1 1 calc R U . . . C57 C 0.7194(3) 0.9214(5) 0.8689(3) 0.058(2) Uani 1 1 d . U . . . H57 H 0.743505 0.919980 0.904523 0.069 Uiso 1 1 calc R U . . . C29 C 0.8410(3) 0.9779(6) 0.7435(4) 0.068(2) Uani 1 1 d . U . . . C59 C 0.5095(3) 0.4195(5) 0.7029(4) 0.060(2) Uani 1 1 d . U . . . C15 C 0.9466(2) 0.9621(5) 1.0003(3) 0.0448(19) Uani 1 1 d . U . . . C61 C 0.6847(3) 0.9170(6) 0.8596(4) 0.064(2) Uani 1 1 d . U . . . C31 C 0.8606(3) 0.1956(5) 0.8870(4) 0.066(3) Uani 1 1 d . U . . . H31 H 0.885457 0.217946 0.908146 0.079 Uiso 1 1 calc R U . . . C63 C 0.6831(3) 0.9297(5) 0.7744(3) 0.055(2) Uani 1 1 d . U . . . H63 H 0.682609 0.933853 0.746299 0.067 Uiso 1 1 calc R U . . . C2 C 0.8516(3) 1.0173(6) 0.6708(4) 0.071(2) Uani 1 1 d . U . . . C65 C 0.8577(3) 0.1186(5) 0.8854(4) 0.067(3) Uani 1 1 d . U . . . H65 H 0.880538 0.089255 0.905484 0.080 Uiso 1 1 calc R U . . . C33 C 0.9823(2) 0.9937(5) 0.9727(3) 0.054(2) Uani 1 1 d . U . . . C67 C 0.8245(3) 1.0532(6) 0.5825(4) 0.068(2) Uani 1 1 d . U . . . C17 C 0.8090(3) 0.9915(6) 0.6896(4) 0.073(2) Uani 1 1 d . U . . . H17 H 0.783710 0.987009 0.676718 0.088 Uiso 1 1 calc R U . . . C69 C 0.8067(3) 0.4413(4) 0.8359(4) 0.053(2) Uani 1 1 d . U . . . C35 C 1.0168(3) 1.0293(6) 0.9444(4) 0.073(3) Uani 1 1 d . U . . . H35 H 1.016499 1.038229 0.916753 0.088 Uiso 1 1 calc R U . . . C71 C 0.8137(3) 1.0123(6) 0.6528(4) 0.069(2) Uani 1 1 d . U . . . C9 C 0.4493(3) 0.9879(6) 0.4318(3) 0.062(2) Uani 1 1 d . U . . . H9 H 0.424759 0.968381 0.416433 0.074 Uiso 1 1 calc R U . . . C73 C 0.7873(3) 1.0445(6) 0.5641(4) 0.083(3) Uani 1 1 d . U . . . H73 H 0.765410 1.051913 0.527525 0.099 Uiso 1 1 calc R U . . . C37 C 0.9833(3) 1.0090(6) 0.9317(4) 0.071(2) Uani 1 1 d . U . . . H37 H 0.960232 1.004619 0.895456 0.085 Uiso 1 1 calc R U . . . C75 C 0.7817(3) 1.0256(6) 0.5976(4) 0.077(3) Uani 1 1 d . U . . . H75 H 0.756101 1.021430 0.583749 0.092 Uiso 1 1 calc R U . . . C19 C 0.8843(3) 1.0026(6) 0.7277(4) 0.077(3) Uani 1 1 d . U . . . H19 H 0.910003 1.005283 0.741595 0.093 Uiso 1 1 calc R U . . . C77 C 0.8784(3) 0.9850(6) 0.7613(4) 0.083(3) Uani 1 1 d . U . . . H77 H 0.900303 0.977400 0.797842 0.099 Uiso 1 1 calc R U . . . C39 C 0.6840(3) 0.9071(7) 0.8999(4) 0.085(3) Uani 1 1 d . U . . . H39 H 0.707526 0.900414 0.935508 0.102 Uiso 1 1 calc R U . . . C79 C 0.6490(3) 0.9070(6) 0.8880(4) 0.084(3) Uani 1 1 d . U . . . H79 H 0.649102 0.903348 0.915760 0.101 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 Cd1 0.0401(4) 0.0249(3) 0.0442(4) -0.0008(3) 0.0312(4) -0.0016(3) Cd3 0.0338(4) 0.0285(4) 0.0385(4) 0.0018(3) 0.0270(3) 0.0004(3) Cd2 0.0420(4) 0.0316(4) 0.0460(4) 0.0028(3) 0.0331(4) 0.0003(3) S1 0.0423(16) 0.0309(13) 0.0881(19) 0.0049(12) 0.0303(15) 0.0033(11) S4 0.0447(16) 0.0232(12) 0.0843(19) 0.0002(12) 0.0255(15) -0.0004(11) S6 0.0505(17) 0.0317(13) 0.090(2) -0.0022(12) 0.0318(16) -0.0011(11) S3 0.0420(16) 0.0241(13) 0.115(2) 0.0036(13) 0.0275(16) 0.0044(11) S2 0.0530(17) 0.0268(13) 0.123(2) 0.0006(14) 0.0435(17) 0.0002(11) S5 0.0563(19) 0.0390(15) 0.126(2) 0.0037(15) 0.0435(18) 0.0055(13) N1 0.0180(15) 0.0164(15) 0.0202(15) -0.0023(9) 0.0123(11) -0.0003(9) O1 0.029(3) 0.052(3) 0.039(3) -0.006(3) 0.021(3) -0.002(3) O4 0.043(3) 0.056(4) 0.042(3) 0.007(3) 0.029(3) 0.000(3) N4 0.023(3) 0.033(3) 0.048(3) 0.001(2) 0.028(3) -0.001(2) O6 0.035(3) 0.058(4) 0.045(3) -0.004(3) 0.030(3) 0.001(3) O8 0.049(3) 0.058(4) 0.059(4) 0.015(3) 0.039(3) 0.007(3) O10 0.034(3) 0.054(3) 0.052(3) 0.002(3) 0.029(3) 0.001(3) O12 0.044(4) 0.074(4) 0.037(3) 0.003(3) 0.030(3) -0.004(3) O3 0.034(3) 0.063(4) 0.046(3) -0.001(3) 0.026(3) 0.002(3) N6 0.053(4) 0.009(3) 0.042(4) 0.001(2) 0.032(3) 0.001(3) N8 0.048(4) 0.033(3) 0.045(4) 0.005(3) 0.034(3) 0.005(3) O7 0.044(4) 0.073(4) 0.047(4) 0.005(3) 0.032(3) -0.003(3) N10 0.046(4) 0.033(3) 0.050(4) 0.000(3) 0.032(3) 0.001(3) O2 0.045(4) 0.087(4) 0.041(3) 0.004(3) 0.029(3) -0.007(3) O9 0.055(4) 0.103(5) 0.049(3) 0.009(4) 0.036(3) -0.008(4) O5 0.047(4) 0.099(5) 0.040(3) 0.004(3) 0.027(3) -0.001(3) C46 0.031(4) 0.037(4) 0.036(3) -0.001(3) 0.023(3) 0.000(3) N5 0.051(4) 0.041(4) 0.057(4) 0.002(3) 0.036(4) 0.000(3) C4 0.045(4) 0.024(4) 0.054(5) 0.004(3) 0.030(4) 0.001(3) N3 0.042(4) 0.030(3) 0.085(5) -0.001(3) 0.036(4) -0.002(3) C6 0.025(4) 0.088(5) 0.032(3) 0.005(4) 0.018(3) 0.001(4) C8 0.035(4) 0.052(4) 0.047(4) 0.004(4) 0.028(3) 0.008(3) N11 0.056(4) 0.027(3) 0.083(5) -0.009(3) 0.037(4) -0.009(3) C12 0.037(4) 0.042(4) 0.057(4) -0.012(3) 0.029(4) 0.002(3) C14 0.037(4) 0.034(4) 0.055(5) 0.006(4) 0.028(4) 0.008(3) C16 0.050(4) 0.022(4) 0.058(5) -0.008(3) 0.030(4) -0.006(3) C18 0.039(4) 0.023(3) 0.062(4) 0.001(3) 0.038(3) 0.000(3) C20 0.024(4) 0.080(5) 0.038(4) 0.001(4) 0.020(3) 0.000(4) O11 0.058(4) 0.105(5) 0.064(4) 0.025(3) 0.047(4) 0.020(4) C22 0.045(4) 0.025(3) 0.053(4) 0.001(3) 0.033(3) 0.004(3) C24 0.034(4) 0.046(4) 0.043(4) -0.003(3) 0.028(3) 0.000(3) N7 0.048(4) 0.030(3) 0.064(4) 0.007(3) 0.025(3) 0.005(3) C26 0.042(5) 0.035(4) 0.070(5) 0.009(4) 0.028(4) 0.004(4) C28 0.045(4) 0.024(4) 0.064(5) 0.004(4) 0.028(4) 0.006(3) C30 0.043(4) 0.025(3) 0.056(4) 0.004(3) 0.030(3) 0.004(3) C32 0.039(4) 0.033(4) 0.067(5) 0.004(4) 0.025(4) 0.003(3) N2 0.065(4) 0.021(3) 0.079(4) 0.002(3) 0.043(4) 0.003(3) C34 0.045(4) 0.028(4) 0.059(5) 0.000(3) 0.032(4) -0.002(3) C36 0.042(4) 0.062(4) 0.038(4) 0.005(3) 0.027(3) -0.006(4) C38 0.050(4) 0.037(3) 0.060(4) -0.013(3) 0.034(4) -0.007(3) N9 0.058(4) 0.037(4) 0.081(5) 0.004(4) 0.038(4) 0.005(3) C40 0.061(4) 0.008(3) 0.070(4) 0.001(3) 0.049(4) 0.003(3) C42 0.040(4) 0.036(4) 0.061(5) -0.009(4) 0.023(4) 0.001(3) C44 0.059(4) 0.025(3) 0.075(4) -0.004(3) 0.054(4) -0.006(3) N46 0.071(4) 0.027(3) 0.080(4) -0.010(3) 0.053(4) -0.015(3) C48 0.035(4) 0.041(4) 0.053(5) 0.000(4) 0.023(4) 0.002(3) C50 0.031(4) 0.071(5) 0.043(4) 0.006(4) 0.024(3) -0.001(4) C52 0.042(5) 0.062(5) 0.043(4) -0.005(4) 0.031(4) -0.010(4) C54 0.050(4) 0.035(4) 0.069(4) 0.003(3) 0.036(4) 0.001(3) C56 0.030(4) 0.068(5) 0.047(4) 0.004(4) 0.025(4) 0.001(4) C58 0.043(4) 0.028(4) 0.064(5) -0.017(4) 0.024(4) -0.006(3) C60 0.049(4) 0.027(3) 0.087(5) 0.000(3) 0.041(4) 0.002(3) C62 0.037(4) 0.030(4) 0.062(5) -0.005(4) 0.016(4) -0.005(3) C64 0.045(4) 0.028(3) 0.062(4) 0.009(3) 0.032(3) 0.010(3) C66 0.025(4) 0.087(5) 0.033(4) 0.004(4) 0.019(3) -0.002(4) C68 0.049(5) 0.040(4) 0.074(5) 0.011(4) 0.032(4) 0.003(4) C70 0.046(5) 0.030(4) 0.067(5) 0.008(4) 0.026(4) 0.001(4) C72 0.054(4) 0.038(4) 0.061(4) 0.000(3) 0.041(4) -0.002(3) C74 0.040(4) 0.037(3) 0.075(4) 0.006(4) 0.036(4) 0.004(3) C76 0.050(4) 0.035(4) 0.058(5) 0.014(3) 0.029(4) 0.004(3) C78 0.053(4) 0.028(3) 0.089(5) -0.003(4) 0.050(4) 0.001(3) C80 0.045(4) 0.085(5) 0.042(4) 0.009(4) 0.032(4) -0.003(4) C5 0.044(5) 0.081(5) 0.041(4) 0.004(4) 0.031(4) -0.012(4) C41 0.037(5) 0.080(5) 0.041(4) 0.005(4) 0.028(4) -0.006(4) C21 0.044(5) 0.031(4) 0.065(5) -0.002(4) 0.019(4) 0.013(3) C43 0.049(4) 0.025(4) 0.072(5) 0.000(4) 0.033(4) 0.009(3) C11 0.051(4) 0.032(4) 0.063(5) 0.005(4) 0.027(4) -0.004(4) C45 0.041(4) 0.033(4) 0.078(5) -0.008(4) 0.035(4) 0.001(4) C23 0.057(5) 0.082(5) 0.053(4) 0.009(4) 0.044(4) 0.009(4) C47 0.054(4) 0.011(3) 0.074(4) 0.005(3) 0.047(3) 0.003(3) C3 0.045(6) 0.112(7) 0.039(5) 0.008(5) 0.025(5) -0.007(5) C49 0.052(4) 0.022(3) 0.074(4) -0.012(3) 0.039(3) -0.003(3) C25 0.051(4) 0.030(4) 0.077(5) 0.003(4) 0.040(4) -0.005(3) C51 0.046(5) 0.042(4) 0.068(5) 0.005(4) 0.030(4) 0.001(4) C13 0.057(5) 0.027(4) 0.078(5) 0.006(4) 0.037(4) 0.007(4) C53 0.039(4) 0.030(4) 0.083(5) -0.005(4) 0.023(4) -0.003(3) C27 0.032(4) 0.108(6) 0.038(4) 0.011(4) 0.021(4) 0.004(4) C55 0.054(5) 0.032(4) 0.088(5) -0.004(4) 0.041(4) 0.001(4) C7 0.048(5) 0.108(6) 0.057(4) 0.015(5) 0.037(4) 0.005(5) C57 0.030(4) 0.101(6) 0.034(4) 0.002(4) 0.019(3) -0.001(4) C29 0.054(5) 0.107(5) 0.056(4) 0.020(4) 0.043(4) 0.013(4) C59 0.045(4) 0.030(3) 0.083(5) 0.006(4) 0.034(4) 0.008(3) C15 0.027(4) 0.056(5) 0.048(4) 0.000(4) 0.024(4) -0.007(4) C61 0.024(4) 0.126(6) 0.036(4) 0.005(4) 0.018(3) 0.002(4) C31 0.048(4) 0.039(4) 0.093(5) 0.010(4) 0.040(4) 0.001(4) C63 0.035(4) 0.099(6) 0.039(4) 0.011(4) 0.027(3) 0.000(4) C2 0.050(4) 0.110(5) 0.059(4) 0.022(4) 0.039(4) 0.008(4) C65 0.035(4) 0.039(4) 0.083(5) 0.008(4) 0.023(4) 0.007(4) C33 0.038(5) 0.081(5) 0.044(5) 0.005(4) 0.027(4) 0.001(4) C67 0.048(4) 0.111(5) 0.052(4) 0.012(4) 0.037(4) 0.006(4) C17 0.049(5) 0.119(6) 0.057(4) 0.021(5) 0.038(4) 0.015(5) C69 0.057(4) 0.020(3) 0.078(5) -0.005(3) 0.044(4) -0.002(3) C35 0.062(6) 0.119(8) 0.056(6) 0.001(5) 0.047(5) -0.020(6) C71 0.052(4) 0.108(5) 0.055(4) 0.025(4) 0.039(4) 0.013(4) C9 0.043(5) 0.100(6) 0.043(4) 0.009(4) 0.029(4) -0.012(4) C73 0.049(5) 0.144(7) 0.056(5) 0.025(5) 0.036(4) 0.001(5) C37 0.052(5) 0.111(6) 0.049(5) -0.006(5) 0.034(4) -0.020(5) C75 0.044(5) 0.137(7) 0.054(5) 0.019(5) 0.036(4) 0.002(5) C19 0.045(5) 0.123(6) 0.069(5) 0.033(5) 0.041(4) 0.009(5) C77 0.053(5) 0.129(6) 0.059(5) 0.028(5) 0.035(4) 0.007(5) C39 0.033(4) 0.173(7) 0.041(4) 0.011(5) 0.022(4) 0.003(5) C79 0.039(4) 0.157(7) 0.044(4) 0.013(5) 0.023(4) 0.002(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 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' Cd Cd -0.8075 1.2024 '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 O4 Cd1 N4 91.8(2) . 1_565 ? O4 Cd1 O3 52.63(17) . . ? O4 Cd1 O5 139.94(19) . 6_576 ? O4 Cd1 C80 112.8(3) . 6_576 ? N4 Cd1 O3 85.47(18) 1_565 . ? N4 Cd1 O5 83.8(2) 1_565 6_576 ? N4 Cd1 C80 83.2(2) 1_565 6_576 ? O10 Cd1 O4 130.95(19) . . ? O10 Cd1 N4 87.2(2) . 1_565 ? O10 Cd1 O3 78.44(18) . . ? O10 Cd1 O7 142.6(2) . 6_576 ? O10 Cd1 O5 88.71(19) . 6_576 ? O10 Cd1 C80 115.7(3) . 6_576 ? O3 Cd1 C80 161.3(2) . 6_576 ? N8 Cd1 O4 91.7(2) . . ? N8 Cd1 N4 176.0(2) . 1_565 ? N8 Cd1 O10 89.0(2) . . ? N8 Cd1 O3 95.0(2) . . ? N8 Cd1 O7 94.8(2) . 6_576 ? N8 Cd1 O5 94.8(2) . 6_576 ? N8 Cd1 C80 97.4(3) . 6_576 ? O7 Cd1 O4 86.2(2) 6_576 . ? O7 Cd1 N4 87.6(2) 6_576 1_565 ? O7 Cd1 O3 137.9(2) 6_576 . ? O7 Cd1 O5 53.9(2) 6_576 6_576 ? O7 Cd1 C80 26.9(2) 6_576 6_576 ? O5 Cd1 O3 163.67(19) 6_576 . ? O5 Cd1 C80 27.1(2) 6_576 6_576 ? O1 Cd3 O1 76.77(19) . 2_656 ? O1 Cd3 O6 129.03(18) . 2_656 ? O1 Cd3 O12 145.21(19) . . ? O1 Cd3 O2 91.38(19) . . ? O1 Cd3 C36 163.1(2) 2_656 . ? O1 Cd3 C36 118.6(2) . . ? O6 Cd3 O1 52.26(17) 2_656 2_656 ? O6 Cd3 O12 85.76(19) 2_656 . ? O6 Cd3 O2 139.17(19) 2_656 . ? O6 Cd3 C36 112.0(2) 2_656 . ? O12 Cd3 O1 138.02(18) . 2_656 ? O12 Cd3 O2 54.08(19) . . ? O12 Cd3 C36 27.1(2) . . ? N6 Cd3 O1 87.4(2) . . ? N6 Cd3 O1 87.68(19) . 2_656 ? N6 Cd3 O6 89.9(2) . 2_656 ? N6 Cd3 O12 93.5(2) . . ? N6 Cd3 O2 98.7(2) . . ? N6 Cd3 C36 99.5(2) . . ? O2 Cd3 O1 166.33(18) . 2_656 ? O2 Cd3 C36 27.3(2) . . ? N5 Cd3 O1 88.3(2) 1_565 . ? N5 Cd3 O1 88.3(2) 1_565 2_656 ? N5 Cd3 O6 90.4(2) 1_565 2_656 ? N5 Cd3 O12 91.8(2) 1_565 . ? N5 Cd3 N6 174.7(2) 1_565 . ? N5 Cd3 O2 84.5(2) 1_565 . ? N5 Cd3 C36 85.3(2) 1_565 . ? N1 Cd2 O10 94.70(17) 1_565 . ? N1 Cd2 O9 89.4(2) 1_565 . ? N1 Cd2 C23 90.6(2) 1_565 . ? O8 Cd2 N1 90.4(2) . 1_565 ? O8 Cd2 O10 51.56(18) . . ? O8 Cd2 O3 129.69(19) . . ? O8 Cd2 O9 140.7(2) . . ? O8 Cd2 O11 86.6(2) . . ? O8 Cd2 C23 113.8(3) . . ? O10 Cd2 C23 164.3(3) . . ? O3 Cd2 N1 88.76(19) . 1_565 ? O3 Cd2 O10 78.38(18) . . ? O3 Cd2 O9 89.6(2) . . ? O3 Cd2 C23 116.6(3) . . ? N10 Cd2 N1 175.1(2) . 1_565 ? N10 Cd2 O8 91.3(2) . . ? N10 Cd2 O10 82.8(2) . . ? N10 Cd2 O3 86.6(2) . . ? N10 Cd2 O9 92.2(2) . . ? N10 Cd2 O11 91.9(2) . . ? N10 Cd2 C23 92.9(3) . . ? O9 Cd2 O10 167.21(19) . . ? O9 Cd2 C23 27.0(2) . . ? O11 Cd2 N1 92.7(2) . 1_565 ? O11 Cd2 O10 137.4(2) . . ? O11 Cd2 O3 143.7(2) . . ? O11 Cd2 O9 54.2(2) . . ? O11 Cd2 C23 27.2(2) . . ? C54 S1 C64 88.5(4) . . ? C49 S4 C74 89.1(4) . . ? C69 S6 C38 89.0(4) . . ? C59 S3 C30 87.2(4) . . ? C60 S2 C47 86.9(4) . . ? C78 S5 C44 87.2(4) . . ? C11 N1 Cd2 121.6(6) . 1_545 ? C11 N1 C65 119.7(7) . . ? C65 N1 Cd2 118.2(5) . 1_545 ? Cd3 O1 Cd3 103.23(19) . 2_656 ? C46 O1 Cd3 87.5(5) . 2_656 ? C46 O1 Cd3 169.2(5) . . ? C24 O4 Cd1 98.3(5) . . ? C43 N4 Cd1 119.6(5) . 1_545 ? C43 N4 C45 119.8(7) . . ? C45 N4 Cd1 119.7(5) . 1_545 ? C46 O6 Cd3 98.6(5) . 2_656 ? C8 O8 Cd2 100.6(5) . . ? Cd1 O10 Cd2 101.6(2) . . ? C8 O10 Cd1 169.1(6) . . ? C8 O10 Cd2 87.4(5) . . ? C36 O12 Cd3 91.3(5) . . ? Cd2 O3 Cd1 101.6(2) . . ? C24 O3 Cd1 87.0(5) . . ? C24 O3 Cd2 171.3(6) . . ? C4 N6 Cd3 119.5(5) . . ? C34 N6 Cd3 124.6(5) . . ? C34 N6 C4 115.9(6) . . ? C32 N8 Cd1 124.4(6) . . ? C32 N8 C48 116.0(7) . . ? C48 N8 Cd1 119.0(6) . . ? C80 O7 Cd1 94.5(5) . 6_575 ? C58 N10 Cd2 123.9(6) . . ? C58 N10 C21 115.4(7) . . ? C21 N10 Cd2 120.5(5) . . ? C36 O2 Cd3 90.6(5) . . ? C23 O9 Cd2 90.6(6) . . ? C80 O5 Cd1 90.4(6) . 6_575 ? O1 C46 O6 121.6(7) . . ? O1 C46 C66 120.8(7) . . ? O6 C46 C66 117.5(7) . . ? C26 N5 Cd3 120.0(6) . 1_545 ? C70 N5 Cd3 123.2(6) . 1_545 ? C70 N5 C26 116.7(8) . . ? N6 C4 H4 118.8 . . ? C16 C4 N6 122.4(8) . . ? C16 C4 H4 118.8 . . ? C74 N3 C60 108.4(7) . . ? C20 C6 C27 123.2(8) . . ? C61 C6 C20 117.4(8) . . ? C61 C6 C27 119.3(8) . . ? O8 C8 O10 120.4(8) . . ? O8 C8 C50 118.9(8) . . ? O10 C8 C50 120.7(8) . . ? C38 N11 C78 105.8(7) . . ? C38 C12 C42 122.0(8) . . ? C62 C12 C38 122.4(8) . . ? C62 C12 C42 115.6(8) . . ? C18 C14 H14 120.9 . . ? C48 C14 H14 120.9 . . ? C48 C14 C18 118.2(8) . . ? C4 C16 H16 119.7 . . ? C4 C16 C22 120.7(8) . . ? C22 C16 H16 119.7 . . ? C14 C18 C74 120.3(7) . . ? C53 C18 C14 119.7(7) . . ? C53 C18 C74 120.0(8) . . ? C6 C20 H20 118.8 . . ? C66 C20 C6 122.5(8) . . ? C66 C20 H20 118.8 . . ? C23 O11 Cd2 93.2(6) . . ? C16 C22 C54 119.3(8) . . ? C28 C22 C16 116.8(7) . . ? C28 C22 C54 123.9(8) . . ? O4 C24 O3 121.3(8) . . ? O4 C24 C15 119.6(8) . . ? O3 C24 C15 119.1(8) . . ? C30 N7 C64 108.2(7) . . ? N5 C26 H26 118.5 . . ? N5 C26 C68 123.0(8) . . ? C68 C26 H26 118.5 . . ? C22 C28 H28 120.1 . . ? C34 C28 C22 119.7(8) . . ? C34 C28 H28 120.1 . . ? N7 C30 S3 116.2(6) . . ? N7 C30 C76 123.6(8) . . ? C76 C30 S3 120.1(6) . . ? N8 C32 H32 117.6 . . ? N8 C32 C53 124.8(8) . . ? C53 C32 H32 117.6 . . ? C47 N2 C49 108.0(7) . . ? N6 C34 H34 117.8 . . ? C28 C34 N6 124.5(8) . . ? C28 C34 H34 117.8 . . ? O12 C36 Cd3 61.7(4) . . ? O12 C36 O2 123.0(8) . . ? O12 C36 C52 118.0(8) . . ? O2 C36 Cd3 62.2(5) . . ? O2 C36 C52 119.0(8) . . ? C52 C36 Cd3 168.3(6) . . ? N11 C38 S6 114.4(6) . . ? C12 C38 S6 122.6(7) . . ? C12 C38 N11 123.0(8) . . ? C54 N9 C59 109.1(8) . . ? C13 C40 C47 120.8(8) . . ? C13 C40 C55 116.4(7) . . ? C55 C40 C47 122.7(8) . . ? C12 C42 H42 120.2 . . ? C58 C42 C12 119.5(8) . . ? C58 C42 H42 120.2 . . ? N46 C44 S5 114.5(6) . . ? N46 C44 C72 124.5(8) . . ? C72 C44 S5 121.0(7) . . ? C44 N46 C69 107.2(8) . . ? N8 C48 C14 123.7(8) . . ? N8 C48 H48 118.2 . . ? C14 C48 H48 118.2 . . ? C57 C50 C8 122.1(8) . . ? C57 C50 C63 118.1(8) . . ? C63 C50 C8 119.7(8) . . ? C5 C52 C36 122.3(8) . . ? C5 C52 C3 118.5(8) . 5_676 ? C3 C52 C36 119.2(8) 5_676 . ? C22 C54 S1 124.9(7) . . ? N9 C54 S1 115.4(6) . . ? N9 C54 C22 119.6(8) . . ? C15 C56 H56 119.1 . . ? C15 C56 C33 121.8(8) . . ? C33 C56 H56 119.1 . . ? N10 C58 C42 124.6(8) . . ? N10 C58 H58 117.7 . . ? C42 C58 H58 117.7 . . ? N3 C60 S2 131.6(7) . . ? C49 C60 S2 111.0(6) . . ? C49 C60 N3 117.4(8) . . ? C12 C62 H62 119.3 . . ? C21 C62 C12 121.5(8) . . ? C21 C62 H62 119.3 . . ? N7 C64 S1 131.3(7) . . ? C59 C64 S1 110.5(6) . . ? C59 C64 N7 118.2(8) . . ? C20 C66 C46 121.3(8) . . ? C20 C66 C79 119.9(9) . . ? C79 C66 C46 118.8(8) . . ? C26 C68 H68 120.4 . . ? C76 C68 C26 119.1(9) . . ? C76 C68 H68 120.4 . . ? N5 C70 H70 117.7 . . ? N5 C70 C51 124.6(9) . . ? C51 C70 H70 117.7 . . ? C44 C72 C31 125.8(9) . . ? C25 C72 C44 123.8(9) . . ? C25 C72 C31 110.3(8) . . ? N3 C74 S4 114.4(6) . . ? N3 C74 C18 122.1(8) . . ? C18 C74 S4 123.5(7) . . ? C68 C76 C30 122.7(8) . . ? C51 C76 C30 118.9(8) . . ? C51 C76 C68 118.4(8) . . ? N11 C78 S5 128.5(7) . . ? C69 C78 S5 111.6(7) . . ? C69 C78 N11 120.0(8) . . ? O7 C80 Cd1 58.6(4) . 6_575 ? O7 C80 O5 120.6(8) . . ? O7 C80 C67 119.2(9) . . ? O5 C80 Cd1 62.4(5) . 6_575 ? O5 C80 C67 119.9(9) . . ? C67 C80 Cd1 167.7(7) . 6_575 ? C52 C5 H5 118.4 . . ? C52 C5 C41 123.1(8) . . ? C41 C5 H5 118.4 . . ? C41 C41 C5 117.6(10) 5_676 . ? C41 C41 C9 120.2(10) 5_676 . ? C9 C41 C5 122.1(8) . . ? N10 C21 H21 118.3 . . ? C62 C21 N10 123.4(8) . . ? C62 C21 H21 118.3 . . ? N4 C43 H43 119.0 . . ? N4 C43 C13 121.9(8) . . ? C13 C43 H43 119.0 . . ? N1 C11 H11 118.3 . . ? N1 C11 C25 123.4(9) . . ? C25 C11 H11 118.3 . . ? N4 C45 H45 118.6 . . ? N4 C45 C55 122.9(8) . . ? C55 C45 H45 118.6 . . ? O9 C23 Cd2 62.4(5) . . ? O9 C23 O11 121.9(9) . . ? O9 C23 C29 121.2(10) . . ? O11 C23 Cd2 59.5(5) . . ? O11 C23 C29 116.8(9) . . ? C29 C23 Cd2 173.1(7) . . ? N2 C47 S2 116.3(6) . . ? N2 C47 C40 121.6(8) . . ? C40 C47 S2 122.0(7) . . ? C52 C3 H3 119.2 5_676 . ? C9 C3 C52 121.5(8) . 5_676 ? C9 C3 H3 119.2 . . ? N2 C49 S4 131.6(8) . . ? C60 C49 S4 110.6(6) . . ? C60 C49 N2 117.8(8) . . ? C72 C25 H25 118.4 . . ? C11 C25 C72 123.2(9) . . ? C11 C25 H25 118.4 . . ? C70 C51 H51 120.9 . . ? C76 C51 C70 118.1(8) . . ? C76 C51 H51 120.9 . . ? C40 C13 C43 120.4(9) . . ? C40 C13 H13 119.8 . . ? C43 C13 H13 119.8 . . ? C18 C53 C32 117.7(8) . . ? C18 C53 H53 121.2 . . ? C32 C53 H53 121.2 . . ? C6 C27 H27 119.5 . . ? C63 C27 C6 121.1(8) . . ? C63 C27 H27 119.5 . . ? C40 C55 H55 121.0 . . ? C45 C55 C40 118.1(8) . . ? C45 C55 H55 121.0 . . ? C2 C7 H7 119.2 . . ? C2 C7 C67 121.6(10) . . ? C67 C7 H7 119.2 . . ? C50 C57 H57 118.2 . . ? C50 C57 C61 123.6(8) . . ? C61 C57 H57 118.2 . . ? C17 C29 C23 121.8(10) . . ? C17 C29 C77 117.4(9) . . ? C77 C29 C23 120.7(9) . . ? N9 C59 S3 133.3(8) . . ? C64 C59 S3 110.2(6) . . ? C64 C59 N9 116.4(8) . . ? C56 C15 C24 123.0(8) . . ? C56 C15 C35 117.9(8) . 5_777 ? C35 C15 C24 119.1(8) 5_777 . ? C57 C61 C6 117.1(8) . . ? C39 C61 C6 118.7(8) . . ? C39 C61 C57 124.2(9) . . ? C72 C31 H31 119.1 . . ? C65 C31 C72 121.7(9) . . ? C65 C31 H31 119.1 . . ? C50 C63 H63 119.7 . . ? C27 C63 C50 120.7(8) . . ? C27 C63 H63 119.7 . . ? C7 C2 C71 121.0(9) . . ? C7 C2 C19 122.9(9) . . ? C71 C2 C19 115.9(9) . . ? N1 C65 C31 121.6(8) . . ? N1 C65 H65 119.2 . . ? C31 C65 H65 119.2 . . ? C56 C33 C33 119.8(10) . 5_777 ? C56 C33 C37 122.8(8) . . ? C33 C33 C37 117.1(10) 5_777 . ? C7 C67 C80 121.0(9) . . ? C73 C67 C80 121.5(9) . . ? C73 C67 C7 117.5(9) . . ? C29 C17 H17 119.0 . . ? C29 C17 C71 122.0(9) . . ? C71 C17 H17 119.0 . . ? N46 C69 S6 129.6(8) . . ? C78 C69 S6 110.8(7) . . ? C78 C69 N46 119.5(8) . . ? C15 C35 H35 119.0 5_777 . ? C37 C35 C15 121.9(9) . 5_777 ? C37 C35 H35 119.0 . . ? C2 C71 C17 120.4(9) . . ? C75 C71 C2 116.3(9) . . ? C75 C71 C17 123.2(9) . . ? C41 C9 H9 120.6 . . ? C3 C9 C41 118.8(8) . . ? C3 C9 H9 120.6 . . ? C67 C73 H73 119.0 . . ? C75 C73 C67 121.9(10) . . ? C75 C73 H73 119.0 . . ? C33 C37 H37 119.3 . . ? C35 C37 C33 121.3(9) . . ? C35 C37 H37 119.3 . . ? C71 C75 H75 119.3 . . ? C73 C75 C71 121.4(9) . . ? C73 C75 H75 119.3 . . ? C2 C19 H19 119.3 . . ? C77 C19 C2 121.4(9) . . ? C77 C19 H19 119.3 . . ? C29 C77 H77 118.5 . . ? C19 C77 C29 123.0(10) . . ? C19 C77 H77 118.5 . . ? C61 C39 H39 119.6 . . ? C79 C39 C61 120.9(9) . . ? C79 C39 H39 119.6 . . ? C66 C79 H79 119.7 . . ? C39 C79 C66 120.6(9) . . ? C39 C79 H79 119.7 . . ? 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 Cd1 O4 2.355(5) . ? Cd1 N4 2.366(6) 1_565 ? Cd1 O10 2.340(6) . ? Cd1 O3 2.591(5) . ? Cd1 N8 2.316(6) . ? Cd1 O7 2.348(5) 6_576 ? Cd1 O5 2.431(6) 6_576 ? Cd1 C80 2.742(9) 6_576 ? Cd3 O1 2.584(5) 2_656 ? Cd3 O1 2.343(5) . ? Cd3 O6 2.347(5) 2_656 ? Cd3 O12 2.405(5) . ? Cd3 N6 2.296(6) . ? Cd3 O2 2.416(6) . ? Cd3 N5 2.294(7) 1_565 ? Cd3 C36 2.732(9) . ? Cd2 N1 2.382(5) 1_565 ? Cd2 O8 2.328(6) . ? Cd2 O10 2.592(5) . ? Cd2 O3 2.342(6) . ? Cd2 N10 2.303(6) . ? Cd2 O9 2.402(6) . ? Cd2 O11 2.339(6) . ? Cd2 C23 2.710(9) . ? S1 C54 1.691(9) . ? S1 C64 1.728(8) . ? S4 C74 1.741(9) . ? S4 C49 1.723(8) . ? S6 C38 1.741(9) . ? S6 C69 1.735(9) . ? S3 C30 1.743(8) . ? S3 C59 1.702(9) . ? S2 C60 1.716(9) . ? S2 C47 1.735(8) . ? S5 C44 1.776(9) . ? S5 C78 1.707(9) . ? N1 C11 1.238(9) . ? N1 C65 1.283(9) . ? O1 C46 1.247(9) . ? O4 C24 1.257(9) . ? N4 C43 1.275(10) . ? N4 C45 1.294(9) . ? O6 C46 1.252(8) . ? O8 C8 1.231(9) . ? O10 C8 1.251(9) . ? O12 C36 1.243(9) . ? O3 C24 1.270(9) . ? N6 C4 1.384(9) . ? N6 C34 1.348(9) . ? N8 C32 1.325(10) . ? N8 C48 1.350(10) . ? O7 C80 1.245(10) . ? N10 C58 1.347(10) . ? N10 C21 1.359(10) . ? O2 C36 1.251(9) . ? O9 C23 1.229(10) . ? O5 C80 1.250(10) . ? C46 C66 1.500(11) . ? N5 C26 1.331(10) . ? N5 C70 1.318(10) . ? C4 H4 0.9300 . ? C4 C16 1.330(10) . ? N3 C60 1.402(10) . ? N3 C74 1.330(10) . ? C6 C20 1.418(10) . ? C6 C27 1.430(11) . ? C6 C61 1.409(12) . ? C8 C50 1.488(11) . ? N11 C38 1.386(11) . ? N11 C78 1.405(10) . ? C12 C38 1.382(11) . ? C12 C42 1.416(11) . ? C12 C62 1.380(11) . ? C14 H14 0.9300 . ? C14 C18 1.378(10) . ? C14 C48 1.363(10) . ? C16 H16 0.9300 . ? C16 C22 1.397(10) . ? C18 C74 1.439(11) . ? C18 C53 1.368(11) . ? C20 H20 0.9300 . ? C20 C66 1.318(10) . ? O11 C23 1.242(10) . ? C22 C28 1.396(11) . ? C22 C54 1.469(11) . ? C24 C15 1.469(11) . ? N7 C30 1.287(9) . ? N7 C64 1.348(10) . ? C26 H26 0.9300 . ? C26 C68 1.411(11) . ? C28 H28 0.9300 . ? C28 C34 1.327(10) . ? C30 C76 1.475(11) . ? C32 H32 0.9300 . ? C32 C53 1.370(11) . ? N2 C47 1.304(10) . ? N2 C49 1.356(10) . ? C34 H34 0.9300 . ? C36 C52 1.487(11) . ? N9 C54 1.339(10) . ? N9 C59 1.357(11) . ? C40 C47 1.457(10) . ? C40 C13 1.361(11) . ? C40 C55 1.398(11) . ? C42 H42 0.9300 . ? C42 C58 1.347(11) . ? C44 N46 1.324(10) . ? C44 C72 1.399(11) . ? N46 C69 1.372(10) . ? C48 H48 0.9300 . ? C50 C57 1.373(11) . ? C50 C63 1.414(11) . ? C52 C5 1.341(10) . ? C52 C3 1.412(11) 5_676 ? C56 H56 0.9300 . ? C56 C15 1.360(10) . ? C56 C33 1.419(11) . ? C58 H58 0.9300 . ? C60 C49 1.313(12) . ? C62 H62 0.9300 . ? C62 C21 1.344(11) . ? C64 C59 1.328(12) . ? C66 C79 1.376(12) . ? C68 H68 0.9300 . ? C68 C76 1.375(11) . ? C70 H70 0.9300 . ? C70 C51 1.408(11) . ? C72 C25 1.376(11) . ? C72 C31 1.416(12) . ? C76 C51 1.373(11) . ? C78 C69 1.285(11) . ? C80 C67 1.463(12) . ? C5 H5 0.9300 . ? C5 C41 1.428(10) . ? C41 C41 1.404(15) 5_676 ? C41 C9 1.418(11) . ? C21 H21 0.9300 . ? C43 H43 0.9300 . ? C43 C13 1.387(11) . ? C11 H11 0.9300 . ? C11 C25 1.329(11) . ? C45 H45 0.9300 . ? C45 C55 1.389(11) . ? C23 C29 1.454(12) . ? C3 H3 0.9300 . ? C3 C9 1.390(11) . ? C25 H25 0.9300 . ? C51 H51 0.9300 . ? C13 H13 0.9300 . ? C53 H53 0.9300 . ? C27 H27 0.9300 . ? C27 C63 1.348(11) . ? C55 H55 0.9300 . ? C7 H7 0.9300 . ? C7 C2 1.358(12) . ? C7 C67 1.385(12) . ? C57 H57 0.9300 . ? C57 C61 1.402(11) . ? C29 C17 1.376(12) . ? C29 C77 1.391(12) . ? C15 C35 1.442(12) 5_777 ? C61 C39 1.386(11) . ? C31 H31 0.9300 . ? C31 C65 1.348(11) . ? C63 H63 0.9300 . ? C2 C71 1.409(13) . ? C2 C19 1.446(12) . ? C65 H65 0.9300 . ? C33 C33 1.424(15) 5_777 ? C33 C37 1.434(11) . ? C67 C73 1.378(12) . ? C17 H17 0.9300 . ? C17 C71 1.435(11) . ? C35 H35 0.9300 . ? C35 C37 1.336(11) . ? C71 C75 1.401(12) . ? C9 H9 0.9300 . ? C73 H73 0.9300 . ? C73 C75 1.354(11) . ? C37 H37 0.9300 . ? C75 H75 0.9300 . ? C19 H19 0.9300 . ? C19 C77 1.365(11) . ? C77 H77 0.9300 . ? C39 H39 0.9300 . ? C39 C79 1.367(12) . ? C79 H79 0.9300 . ? 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 Cd1 O4 C24 O3 -8.9(8) . . . . ? Cd1 O4 C24 C15 170.2(6) . . . . ? Cd1 N4 C43 C13 177.4(7) 1_545 . . . ? Cd1 N4 C45 C55 -175.3(7) 1_545 . . . ? Cd1 O10 C8 O8 147(2) . . . . ? Cd1 O10 C8 C50 -35(3) . . . . ? Cd1 O3 C24 O4 8.0(7) . . . . ? Cd1 O3 C24 C15 -171.1(7) . . . . ? Cd1 N8 C32 C53 -171.8(7) . . . . ? Cd1 N8 C48 C14 172.3(6) . . . . ? Cd1 O7 C80 O5 -8.1(10) 6_575 . . . ? Cd1 O7 C80 C67 166.0(8) 6_575 . . . ? Cd1 O5 C80 O7 7.8(9) 6_575 . . . ? Cd1 O5 C80 C67 -166.2(8) 6_575 . . . ? Cd1 C80 C67 C7 74(4) 6_575 . . . ? Cd1 C80 C67 C73 -105(3) 6_575 . . . ? Cd3 O1 C46 O6 174(2) . . . . ? Cd3 O1 C46 O6 2.2(7) 2_656 . . . ? Cd3 O1 C46 C66 179.9(7) 2_656 . . . ? Cd3 O1 C46 C66 -8(3) . . . . ? Cd3 O6 C46 O1 -2.5(8) 2_656 . . . ? Cd3 O6 C46 C66 179.8(6) 2_656 . . . ? Cd3 O12 C36 O2 11.0(9) . . . . ? Cd3 O12 C36 C52 -166.7(7) . . . . ? Cd3 N6 C4 C16 175.5(6) . . . . ? Cd3 N6 C34 C28 -175.7(7) . . . . ? Cd3 O2 C36 O12 -10.9(9) . . . . ? Cd3 O2 C36 C52 166.7(7) . . . . ? Cd3 N5 C26 C68 175.5(7) 1_545 . . . ? Cd3 N5 C70 C51 -174.8(7) 1_545 . . . ? Cd3 C36 C52 C5 -89(3) . . . . ? Cd3 C36 C52 C3 91(3) . . . 5_676 ? Cd2 N1 C11 C25 -170.4(7) 1_545 . . . ? Cd2 N1 C65 C31 171.9(7) 1_545 . . . ? Cd2 O8 C8 O10 -0.6(9) . . . . ? Cd2 O8 C8 C50 -178.9(6) . . . . ? Cd2 O10 C8 O8 0.5(8) . . . . ? Cd2 O10 C8 C50 178.8(7) . . . . ? Cd2 N10 C58 C42 176.8(7) . . . . ? Cd2 N10 C21 C62 -177.2(7) . . . . ? Cd2 O9 C23 O11 -2.2(10) . . . . ? Cd2 O9 C23 C29 173.2(9) . . . . ? Cd2 O11 C23 O9 2.3(10) . . . . ? Cd2 O11 C23 C29 -173.3(8) . . . . ? S1 C64 C59 S3 178.8(5) . . . . ? S1 C64 C59 N9 1.1(12) . . . . ? S3 C30 C76 C68 0.6(12) . . . . ? S3 C30 C76 C51 -179.2(7) . . . . ? S2 C60 C49 S4 179.2(5) . . . . ? S2 C60 C49 N2 0.2(13) . . . . ? S5 C44 N46 C69 1.2(9) . . . . ? S5 C44 C72 C25 179.0(7) . . . . ? S5 C44 C72 C31 -5.2(13) . . . . ? S5 C78 C69 S6 179.0(5) . . . . ? S5 C78 C69 N46 -0.2(12) . . . . ? N1 C11 C25 C72 -2.7(15) . . . . ? O1 C46 C66 C20 6.1(13) . . . . ? O1 C46 C66 C79 -174.4(8) . . . . ? O4 C24 C15 C56 172.0(8) . . . . ? O4 C24 C15 C35 -7.3(12) . . . 5_777 ? N4 C43 C13 C40 -4.1(15) . . . . ? N4 C45 C55 C40 -0.1(15) . . . . ? O6 C46 C66 C20 -176.1(8) . . . . ? O6 C46 C66 C79 3.4(12) . . . . ? O8 C8 C50 C57 -172.1(8) . . . . ? O8 C8 C50 C63 5.7(13) . . . . ? O10 C8 C50 C57 9.6(13) . . . . ? O10 C8 C50 C63 -172.7(8) . . . . ? O12 C36 C52 C5 -3.7(13) . . . . ? O12 C36 C52 C3 176.4(8) . . . 5_676 ? O3 C24 C15 C56 -8.8(13) . . . . ? O3 C24 C15 C35 171.9(8) . . . 5_777 ? N6 C4 C16 C22 2.3(13) . . . . ? N8 C32 C53 C18 0.3(15) . . . . ? O7 C80 C67 C7 -2.7(15) . . . . ? O7 C80 C67 C73 178.8(10) . . . . ? O2 C36 C52 C5 178.5(8) . . . . ? O2 C36 C52 C3 -1.4(13) . . . 5_676 ? O9 C23 C29 C17 -170.9(10) . . . . ? O9 C23 C29 C77 4.3(16) . . . . ? O5 C80 C67 C7 171.4(9) . . . . ? O5 C80 C67 C73 -7.1(16) . . . . ? C46 C66 C79 C39 180.0(9) . . . . ? N5 C26 C68 C76 1.0(15) . . . . ? N5 C70 C51 C76 -2.3(15) . . . . ? C4 N6 C34 C28 2.5(12) . . . . ? C4 C16 C22 C28 -1.4(13) . . . . ? C4 C16 C22 C54 179.2(8) . . . . ? N3 C60 C49 S4 -1.3(12) . . . . ? N3 C60 C49 N2 179.7(8) . . . . ? C6 C20 C66 C46 177.9(8) . . . . ? C6 C20 C66 C79 -1.7(15) . . . . ? C6 C27 C63 C50 1.1(15) . . . . ? C6 C61 C39 C79 -5.1(17) . . . . ? C8 C50 C57 C61 177.9(9) . . . . ? C8 C50 C63 C27 -177.8(8) . . . . ? N11 C78 C69 S6 -0.5(13) . . . . ? N11 C78 C69 N46 -179.7(8) . . . . ? C12 C42 C58 N10 -0.7(14) . . . . ? C12 C62 C21 N10 1.2(16) . . . . ? C14 C18 C74 S4 -2.1(12) . . . . ? C14 C18 C74 N3 176.5(8) . . . . ? C14 C18 C53 C32 0.3(14) . . . . ? C16 C22 C28 C34 1.1(13) . . . . ? C16 C22 C54 S1 -5.9(12) . . . . ? C16 C22 C54 N9 176.1(8) . . . . ? C18 C14 C48 N8 -0.2(13) . . . . ? C20 C6 C27 C63 179.0(9) . . . . ? C20 C6 C61 C57 -178.9(9) . . . . ? C20 C6 C61 C39 2.9(14) . . . . ? C20 C66 C79 C39 -0.5(16) . . . . ? O11 C23 C29 C17 4.7(15) . . . . ? O11 C23 C29 C77 180.0(10) . . . . ? C22 C28 C34 N6 -1.8(14) . . . . ? N7 C30 C76 C68 -179.6(9) . . . . ? N7 C30 C76 C51 0.6(14) . . . . ? N7 C64 C59 S3 0.3(13) . . . . ? N7 C64 C59 N9 -177.4(8) . . . . ? C26 N5 C70 C51 2.2(14) . . . . ? C26 C68 C76 C30 179.2(8) . . . . ? C26 C68 C76 C51 -1.0(14) . . . . ? C28 C22 C54 S1 174.7(7) . . . . ? C28 C22 C54 N9 -3.3(14) . . . . ? C30 S3 C59 N9 176.7(11) . . . . ? C30 S3 C59 C64 -0.5(8) . . . . ? C30 N7 C64 S1 -178.0(7) . . . . ? C30 N7 C64 C59 0.1(13) . . . . ? C30 C76 C51 C70 -178.6(8) . . . . ? C32 N8 C48 C14 0.6(12) . . . . ? C34 N6 C4 C16 -2.7(12) . . . . ? C36 C52 C5 C41 178.5(8) . . . . ? C38 S6 C69 N46 179.2(9) . . . . ? C38 S6 C69 C78 0.1(8) . . . . ? C38 N11 C78 S5 -178.7(8) . . . . ? C38 N11 C78 C69 0.8(13) . . . . ? C38 C12 C42 C58 -178.8(9) . . . . ? C38 C12 C62 C21 178.5(9) . . . . ? C42 C12 C38 S6 177.7(7) . . . . ? C42 C12 C38 N11 -4.2(14) . . . . ? C42 C12 C62 C21 -0.7(14) . . . . ? C44 S5 C78 N11 -179.8(9) . . . . ? C44 S5 C78 C69 0.7(8) . . . . ? C44 N46 C69 S6 -179.7(7) . . . . ? C44 N46 C69 C78 -0.7(12) . . . . ? C44 C72 C25 C11 178.6(9) . . . . ? C44 C72 C31 C65 -177.4(9) . . . . ? N46 C44 C72 C25 3.0(14) . . . . ? N46 C44 C72 C31 178.7(9) . . . . ? C48 N8 C32 C53 -0.7(13) . . . . ? C48 C14 C18 C74 178.9(8) . . . . ? C48 C14 C18 C53 -0.3(13) . . . . ? C50 C57 C61 C6 -1.3(15) . . . . ? C50 C57 C61 C39 176.8(10) . . . . ? C52 C5 C41 C41 0.8(16) . . . 5_676 ? C52 C5 C41 C9 178.6(9) . . . . ? C52 C3 C9 C41 5.2(15) 5_676 . . . ? C54 S1 C64 N7 178.7(9) . . . . ? C54 S1 C64 C59 0.4(8) . . . . ? C54 C22 C28 C34 -179.5(8) . . . . ? C54 N9 C59 S3 -179.5(9) . . . . ? C54 N9 C59 C64 -2.4(13) . . . . ? C56 C33 C37 C35 178.3(10) . . . . ? C58 N10 C21 C62 -1.3(13) . . . . ? C60 S2 C47 N2 -2.1(8) . . . . ? C60 S2 C47 C40 -178.3(7) . . . . ? C60 N3 C74 S4 -0.3(10) . . . . ? C60 N3 C74 C18 -179.0(8) . . . . ? C62 C12 C38 S6 -1.5(13) . . . . ? C62 C12 C38 N11 176.6(9) . . . . ? C62 C12 C42 C58 0.5(13) . . . . ? C64 S1 C54 C22 -179.9(8) . . . . ? C64 S1 C54 N9 -1.8(8) . . . . ? C64 N7 C30 S3 -0.5(10) . . . . ? C64 N7 C30 C76 179.7(8) . . . . ? C68 C76 C51 C70 1.6(14) . . . . ? C70 N5 C26 C68 -1.6(14) . . . . ? C72 C44 N46 C69 177.5(8) . . . . ? C72 C31 C65 N1 0.3(16) . . . . ? C74 S4 C49 N2 179.7(10) . . . . ? C74 S4 C49 C60 0.9(8) . . . . ? C74 N3 C60 S2 -179.5(8) . . . . ? C74 N3 C60 C49 1.1(13) . . . . ? C74 C18 C53 C32 -179.0(8) . . . . ? C78 S5 C44 N46 -1.2(7) . . . . ? C78 S5 C44 C72 -177.6(8) . . . . ? C78 N11 C38 S6 -0.6(10) . . . . ? C78 N11 C38 C12 -178.9(9) . . . . ? C80 C67 C73 C75 -179.3(10) . . . . ? C5 C41 C9 C3 177.9(9) . . . . ? C41 C41 C9 C3 -4.3(17) 5_676 . . . ? C21 N10 C58 C42 1.0(13) . . . . ? C43 N4 C45 C55 -5.9(14) . . . . ? C11 N1 C65 C31 -0.3(14) . . . . ? C45 N4 C43 C13 8.0(13) . . . . ? C23 C29 C17 C71 175.3(10) . . . . ? C23 C29 C77 C19 -177.2(10) . . . . ? C47 S2 C60 N3 -178.4(10) . . . . ? C47 S2 C60 C49 1.0(8) . . . . ? C47 N2 C49 S4 179.5(8) . . . . ? C47 N2 C49 C60 -1.7(13) . . . . ? C47 C40 C13 C43 -177.2(8) . . . . ? C47 C40 C55 C45 179.0(8) . . . . ? C3 C52 C5 C41 -1.6(14) 5_676 . . . ? C49 S4 C74 N3 -0.3(8) . . . . ? C49 S4 C74 C18 178.3(8) . . . . ? C49 N2 C47 S2 2.5(10) . . . . ? C49 N2 C47 C40 178.7(8) . . . . ? C25 C72 C31 C65 -1.2(14) . . . . ? C13 C40 C47 S2 173.2(7) . . . . ? C13 C40 C47 N2 -2.7(13) . . . . ? C13 C40 C55 C45 3.8(13) . . . . ? C53 C18 C74 S4 177.2(7) . . . . ? C53 C18 C74 N3 -4.3(14) . . . . ? C27 C6 C20 C66 179.1(9) . . . . ? C27 C6 C61 C57 2.3(14) . . . . ? C27 C6 C61 C39 -175.8(10) . . . . ? C55 C40 C47 S2 -1.8(12) . . . . ? C55 C40 C47 N2 -177.8(9) . . . . ? C55 C40 C13 C43 -1.9(13) . . . . ? C7 C2 C71 C17 -178.0(10) . . . . ? C7 C2 C71 C75 4.4(16) . . . . ? C7 C2 C19 C77 176.2(11) . . . . ? C7 C67 C73 C75 2.2(18) . . . . ? C57 C50 C63 C27 0.1(14) . . . . ? C57 C61 C39 C79 176.9(10) . . . . ? C29 C17 C71 C2 1.9(17) . . . . ? C29 C17 C71 C75 179.3(11) . . . . ? C59 S3 C30 N7 0.6(8) . . . . ? C59 S3 C30 C76 -179.6(8) . . . . ? C59 N9 C54 S1 2.7(11) . . . . ? C59 N9 C54 C22 -179.1(8) . . . . ? C15 C56 C33 C33 -4.1(16) . . . 5_777 ? C15 C56 C33 C37 -177.9(9) . . . . ? C15 C35 C37 C33 -0.8(17) 5_777 . . . ? C61 C6 C20 C66 0.4(14) . . . . ? C61 C6 C27 C63 -2.3(14) . . . . ? C61 C39 C79 C66 3.9(18) . . . . ? C31 C72 C25 C11 2.3(13) . . . . ? C63 C50 C57 C61 0.1(14) . . . . ? C2 C7 C67 C80 -178.1(10) . . . . ? C2 C7 C67 C73 0.4(17) . . . . ? C2 C71 C75 C73 -1.9(17) . . . . ? C2 C19 C77 C29 1.8(18) . . . . ? C65 N1 C11 C25 1.5(14) . . . . ? C33 C56 C15 C24 -178.8(8) . . . . ? C33 C56 C15 C35 0.4(13) . . . 5_777 ? C33 C33 C37 C35 4.3(18) 5_777 . . . ? C67 C7 C2 C71 -3.7(17) . . . . ? C67 C7 C2 C19 -179.7(10) . . . . ? C67 C73 C75 C71 -1.4(18) . . . . ? C17 C29 C77 C19 -1.7(17) . . . . ? C17 C71 C75 C73 -179.4(11) . . . . ? C69 S6 C38 N11 0.4(7) . . . . ? C69 S6 C38 C12 178.6(8) . . . . ? C71 C2 C19 C77 0.1(17) . . . . ? C19 C2 C71 C17 -1.8(16) . . . . ? C19 C2 C71 C75 -179.4(10) . . . . ? C77 C29 C17 C71 -0.1(16) . . . . ? 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 -0.162 0.250 -0.323 1911.4 509.9 '16 C3H7N' 2 -0.050 0.250 -0.600 1911.4 509.9 '16 C3H7N' 3 0.112 0.750 0.723 1911.4 509.9 '16 C3H7N' 4 -0.467 0.750 0.065 1911.4 509.9 '16 C3H7N'