#------------------------------------------------------------------------------ #$Date: 2025-03-28 03:40:20 +0200 (Fri, 28 Mar 2025) $ #$Revision: 298633 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/06/37/7063719.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_7063719 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 'C22 H12 Cd N4 O4 S2, 1[C3H7NO]' _chemical_formula_sum 'C25 H19 Cd N5 O5 S2' _chemical_formula_weight 645.97 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_date 2023-11-03 _audit_creation_method ; Olex2 1.5 (compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817) ; _audit_update_record ; 2024-12-07 deposited with the CCDC. 2025-03-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 100.355(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.8769(5) _cell_length_b 14.4049(6) _cell_length_c 14.4244(6) _cell_measurement_reflns_used 9919 _cell_measurement_temperature 273.15 _cell_measurement_theta_max 67.95 _cell_measurement_theta_min 4.24 _cell_volume 2632.01(19) _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 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 273.15 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0785 _diffrn_reflns_av_unetI/netI 0.0465 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 31169 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.114 _diffrn_reflns_theta_min 4.374 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 8.524 _exptl_absorpt_correction_T_max 0.7531 _exptl_absorpt_correction_T_min 0.3113 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1311 before and 0.0747 after correction. The Ratio of minimum to maximum transmission is 0.4134. The \l/2 correction factor is Not present. ; _exptl_crystal_colour colourless _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.630 _exptl_crystal_description block _exptl_crystal_F_000 1296 _exptl_crystal_size_max 0.19 _exptl_crystal_size_mid 0.17 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.681 _refine_diff_density_min -0.522 _refine_diff_density_rms 0.080 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 298 _refine_ls_number_reflns 4805 _refine_ls_number_restraints 299 _refine_ls_restrained_S_all 1.011 _refine_ls_R_factor_all 0.0440 _refine_ls_R_factor_gt 0.0339 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0865 _refine_ls_wR_factor_ref 0.0912 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3952 _reflns_number_total 4805 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d5nj00340g2.cif _cod_data_source_block cu_2023110202_0m_a _cod_database_code 7063719 _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 0.361 _shelx_estimated_absorpt_t_min 0.294 _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 4.a Aromatic/amide H refined with riding coordinates: C4(H4), C7(H7), C6(H6), C3(H3), C10(H10), C9(H9), C21(H21), C13(H13), C18(H18), C12(H12), C22(H22), C19(H19) ; _smtbx_masks_special_details ; A solvent mask was calculated and 184 electrons were found in a volume of 766\%A^3^ in 1 void per unit cell. This is consistent with the presence of 0.143[C3H7NO] per Asymmetric Unit which account for 160 electrons per unit cell. ; _smtbx_masks_void_probe_radius 1.2 _smtbx_masks_void_truncation_radius 1.2 _shelx_res_file ; TITL cu_2023110202_0m_a.res in P2(1)/n cu_2023110202_0m_a.res created by SHELXL-2018/3 at 11:46:53 on 03-Nov-2023 REM Old TITL cu_2023110202_0m in P2(1)/n REM SHELXT solution in P2(1)/n REM R1 0.110, Rweak 0.005, Alpha 0.042, Orientation as input REM Formula found by SHELXT: Cd N24 O8 S2 CELL 1.54178 12.8769 14.4049 14.4244 90 100.355 90 ZERR 4 0.0005 0.0006 0.0006 0 0.002 0 LATT 1 SYMM 0.5-X,0.5+Y,0.5-Z SFAC C H Cd N O S UNIT 100 76 4 20 20 8 DELU SIMU 0.01 0.02 2 L.S. 10 PLAN 7 SIZE 0.15 0.17 0.19 TEMP 0 CONF LIST 4 MORE -1 ABIN BOND $H fmap 2 acta OMIT -3 2 1 OMIT -1 0 1 OMIT 1 2 1 REM REM REM WGHT 0.054500 FVAR 0.27991 CD1 3 1.086758 0.599437 0.945002 11.00000 0.02815 0.03245 = 0.02214 0.00074 0.00667 -0.00109 S2 6 0.445779 0.638042 0.422861 11.00000 0.03857 0.04683 = 0.03292 -0.00592 -0.00185 0.00536 S1 6 0.736339 0.514020 0.462599 11.00000 0.03843 0.06477 = 0.03651 -0.00784 -0.00224 0.01025 O3 5 0.997535 0.686720 1.033712 11.00000 0.04415 0.04651 = 0.03963 -0.00432 0.02182 0.00110 O1 5 0.716689 0.904749 1.344136 11.00000 0.06150 0.03924 = 0.05599 -0.00653 0.03309 0.00314 O4 5 0.906886 0.558644 1.040970 11.00000 0.08258 0.02973 = 0.04694 -0.00219 0.02084 0.00726 O2 5 0.644954 0.771330 1.368912 11.00000 0.08339 0.03975 = 0.07569 -0.00627 0.05841 -0.00329 N3 4 0.553576 0.535870 0.323555 11.00000 0.03554 0.04895 = 0.03138 -0.00079 -0.00031 -0.00033 N4 4 0.222712 0.593648 0.076883 11.00000 0.03719 0.05225 = 0.03240 -0.00593 -0.00328 0.00004 N2 4 0.626007 0.613676 0.561813 11.00000 0.04001 0.04285 = 0.02857 -0.00047 0.00054 -0.00077 N1 4 0.952618 0.578053 0.814047 11.00000 0.03757 0.05483 = 0.02902 0.00099 -0.00215 0.00088 C8 1 0.928729 0.639203 1.066053 11.00000 0.03940 0.03325 = 0.02344 0.00056 0.00806 0.00861 C17 1 0.463755 0.580137 0.320629 11.00000 0.03454 0.03596 = 0.02945 -0.00247 -0.00155 -0.00341 C5 1 0.872646 0.686398 1.134427 11.00000 0.04507 0.03359 = 0.03684 -0.00136 0.01885 0.00196 C15 1 0.611442 0.548935 0.410942 11.00000 0.03523 0.03750 = 0.03460 -0.00051 -0.00259 -0.00104 C20 1 0.380351 0.584418 0.236313 11.00000 0.03623 0.03996 = 0.03381 -0.00317 -0.00077 -0.00539 C16 1 0.568571 0.600250 0.474850 11.00000 0.03377 0.03458 = 0.03316 0.00169 -0.00112 -0.00012 C1 1 0.704698 0.819496 1.329673 11.00000 0.04928 0.03957 = 0.03879 0.00049 0.02274 0.00661 C2 1 0.763072 0.773680 1.261293 11.00000 0.05424 0.03844 = 0.04431 -0.00322 0.02812 0.00197 C11 1 0.799783 0.571212 0.650577 11.00000 0.03964 0.04480 = 0.03391 0.00232 -0.00271 -0.00033 C4 1 0.893428 0.779095 1.160381 11.00000 0.05890 0.03824 = 0.04491 -0.00263 0.03246 -0.00562 AFIX 43 H4 2 0.944592 0.811863 1.135921 11.00000 -1.20000 AFIX 0 C7 1 0.743566 0.681829 1.236951 11.00000 0.06448 0.03856 = 0.05941 -0.00281 0.03963 -0.00556 AFIX 43 H7 2 0.693851 0.648750 1.263026 11.00000 -1.20000 AFIX 0 C6 1 0.797476 0.638347 1.173891 11.00000 0.05597 0.02996 = 0.05439 -0.00543 0.02708 -0.00195 AFIX 43 H6 2 0.783225 0.576525 1.157869 11.00000 -1.20000 AFIX 0 C14 1 0.717648 0.571051 0.565239 11.00000 0.03810 0.04236 = 0.03255 0.00068 0.00060 -0.00309 C3 1 0.838020 0.822461 1.222516 11.00000 0.06604 0.03096 = 0.04919 -0.00572 0.03141 -0.00326 AFIX 43 H3 2 0.851180 0.884497 1.238239 11.00000 -1.20000 AFIX 0 C10 1 0.780150 0.615511 0.731482 11.00000 0.03919 0.05846 = 0.03409 0.00018 0.00165 0.01113 AFIX 43 H10 2 0.715316 0.643797 0.731906 11.00000 -1.20000 AFIX 0 C9 1 0.857332 0.617036 0.810542 11.00000 0.04188 0.06166 = 0.03435 -0.00740 0.00517 0.00474 AFIX 43 H9 2 0.842963 0.646456 0.864223 11.00000 -1.20000 AFIX 0 C21 1 0.291097 0.638731 0.234036 11.00000 0.05196 0.05832 = 0.04025 -0.01625 -0.00645 0.01169 AFIX 43 H21 2 0.282500 0.673471 0.286474 11.00000 -1.20000 AFIX 0 C13 1 0.969977 0.534667 0.737436 11.00000 0.04379 0.08471 = 0.03696 -0.01356 -0.00340 0.01776 AFIX 43 H13 2 1.035007 0.505987 0.739191 11.00000 -1.20000 AFIX 0 C18 1 0.307588 0.541444 0.079441 11.00000 0.05214 0.09244 = 0.03777 -0.02262 -0.00112 0.02377 AFIX 43 H18 2 0.313378 0.507208 0.025945 11.00000 -1.20000 AFIX 0 C12 1 0.897133 0.529753 0.655564 11.00000 0.05010 0.08358 = 0.03735 -0.01474 -0.00152 0.01633 AFIX 43 H12 2 0.913365 0.498542 0.603559 11.00000 -1.20000 AFIX 0 C22 1 0.215751 0.640838 0.154054 11.00000 0.05031 0.05795 = 0.04463 -0.01510 -0.00799 0.01367 AFIX 43 H22 2 0.156317 0.677533 0.153998 11.00000 -1.20000 AFIX 0 C19 1 0.387563 0.534517 0.155795 11.00000 0.04808 0.08502 = 0.04728 -0.02011 -0.00713 0.02438 AFIX 43 H19 2 0.445746 0.496891 0.153539 11.00000 -1.20000 AFIX 0 HKLF 4 REM cu_2023110202_0m_a.res in P2(1)/n REM wR2 = 0.0912, GooF = S = 1.016, Restrained GooF = 1.011 for all data REM R1 = 0.0339 for 3952 Fo > 4sig(Fo) and 0.0440 for all 4805 data REM 298 parameters refined using 299 restraints END WGHT 0.0545 0.0000 REM Highest difference peak 0.681, deepest hole -0.522, 1-sigma level 0.080 Q1 1 1.0223 0.6074 0.8994 11.00000 0.05 0.68 Q2 1 1.1536 0.6016 0.9903 11.00000 0.05 0.65 Q3 1 1.0880 0.5766 1.0067 11.00000 0.05 0.41 Q4 1 0.5963 0.7985 1.4462 11.00000 0.05 0.35 Q5 1 0.7346 0.9026 1.4018 11.00000 0.05 0.34 Q6 1 0.5103 0.6217 0.4619 11.00000 0.05 0.34 Q7 1 1.1122 0.5274 0.9797 11.00000 0.05 0.32 ; _shelx_res_checksum 97931 _shelx_fab_file ; -15 0 -1 -1.3093 1.0416 -15 0 1 0.1755 1.5248 -15 0 3 0.0002 1.8065 -15 0 5 1.2799 1.0955 -15 0 7 -0.4397 0.0310 -15 1 -1 0.2790 0.7933 -15 1 0 0.1965 -1.0554 -15 1 1 1.2094 0.4831 -15 1 2 0.2142 -1.7006 -15 1 3 0.9952 -0.1207 -15 1 4 0.0021 -1.8092 -15 1 5 0.6621 -0.5442 -15 1 6 -0.9047 -0.8618 -15 1 7 -1.8122 -0.9076 -15 2 0 0.2691 -1.2472 -15 2 1 -0.0427 -0.2619 -15 2 2 0.1056 -0.5148 -15 2 3 0.5906 0.4569 -15 2 4 -0.4643 0.7538 -15 2 5 -0.1639 -0.4900 -15 2 6 0.4052 1.2381 -15 3 0 -0.0972 0.5670 -15 3 1 0.3146 0.4949 -15 3 2 0.2512 1.0965 -15 3 3 0.3980 0.0503 -15 3 4 0.5843 0.9956 -15 3 5 -0.5668 -0.6148 -15 3 6 0.5716 0.6422 -15 4 2 -0.8826 0.2232 -15 4 3 -0.2328 -1.2931 -15 4 4 -1.3735 0.1178 -14 0 -4 -1.5365 -1.0534 -14 0 -2 -0.8366 -0.8440 -14 0 0 0.7614 -0.2006 -14 0 2 0.2303 -0.3860 -14 0 4 1.0251 -0.1535 -14 0 6 -0.4026 0.2737 -14 0 8 1.3882 0.0940 -14 0 10 -0.3542 -0.4624 -14 1 -4 -2.9786 -0.2500 -14 1 -3 -1.1466 1.3708 -14 1 -2 -1.5738 -0.5050 -14 1 -1 -0.4146 0.8045 -14 1 0 0.1408 -0.8800 -14 1 1 -0.3849 0.5294 -14 1 2 0.2986 -0.0119 -14 1 3 -0.7792 0.5156 -14 1 4 -0.3415 0.3182 -14 1 5 -0.3616 0.5552 -14 1 6 -0.1913 0.2222 -14 1 7 0.6379 -0.4344 -14 1 8 2.5935 -0.2487 -14 1 9 0.5916 -0.4243 -14 1 10 -0.3479 -0.9985 -14 2 -4 0.3798 0.5243 -14 2 -3 0.3834 -0.8789 -14 2 -2 -0.2438 -0.7139 -14 2 -1 0.7853 -0.4484 -14 2 0 -0.1540 -0.2215 -14 2 1 -0.2658 0.3634 -14 2 2 0.2711 -0.4764 -14 2 3 0.5431 -0.5734 -14 2 4 -1.0428 -0.4274 -14 2 5 0.7842 -0.5986 -14 2 6 -0.1364 0.7370 -14 2 7 -0.8828 0.5998 -14 2 8 -1.2640 0.1246 -14 2 9 -0.1510 0.8764 -14 3 -3 0.8701 -0.5947 -14 3 -2 -0.5889 1.0779 -14 3 -1 -0.4143 0.1750 -14 3 0 -1.4741 0.7675 -14 3 1 0.3440 -0.2870 -14 3 2 -0.5023 -0.1438 -14 3 3 0.4906 -0.1773 -14 3 4 -0.9740 0.7221 -14 3 5 0.8732 -0.6553 -14 3 6 -0.9227 -0.4417 -14 3 7 -0.8323 -0.1560 -14 3 8 -1.0633 -1.1769 -14 3 9 -0.6837 0.4930 -14 4 -3 -0.0460 -0.2767 -14 4 -2 0.4623 0.9384 -14 4 -1 0.0905 -0.6773 -14 4 0 -0.5816 -0.0574 -14 4 1 1.1198 -0.7502 -14 4 2 -0.8000 0.4202 -14 4 3 0.3438 -0.4042 -14 4 4 0.1799 -0.0872 -14 4 5 0.1606 -0.0099 -14 4 6 1.3914 -1.1420 -14 4 7 1.2360 1.1535 -14 4 8 1.5484 -0.4414 -14 4 9 1.7670 0.7053 -14 5 -2 1.1057 -0.3289 -14 5 -1 0.1824 -0.2225 -14 5 0 1.7113 -0.8476 -14 5 1 -1.9804 0.7860 -14 5 2 0.4209 0.4507 -14 5 3 -0.4517 1.5412 -14 5 4 2.9987 0.2238 -14 5 5 0.3167 1.6364 -14 5 6 1.8699 -0.2480 -14 5 7 0.6325 1.1875 -14 5 8 -0.5144 0.1353 -14 6 -1 -0.7600 1.3190 -14 6 0 1.2252 -0.0336 -14 6 1 -0.1413 1.3875 -14 6 2 0.3068 -0.3652 -14 6 3 0.0447 0.5526 -14 6 4 0.5718 -1.4020 -14 6 5 -1.6578 -0.0960 -14 6 6 -0.9383 -0.5098 -14 6 7 -0.4980 -0.4357 -14 7 1 1.8554 0.5869 -14 7 2 -0.0732 -0.9686 -14 7 3 -0.6308 0.0624 -14 7 4 -1.0542 -0.7983 -14 7 5 -0.1625 0.3154 -13 0 -5 0.2862 -0.8082 -13 0 -3 2.2034 0.1583 -13 0 -1 -0.2251 -0.3438 -13 0 1 1.2504 -0.1752 -13 0 3 -0.3249 -0.1477 -13 0 5 -2.0691 -0.1946 -13 0 7 -1.5036 0.0058 -13 0 9 -2.0936 0.4203 -13 0 11 1.1819 0.3249 -13 1 -6 0.9820 0.7337 -13 1 -5 0.8806 0.0015 -13 1 -4 1.0772 0.5302 -13 1 -3 3.6931 -0.0328 -13 1 -2 1.5877 -0.7855 -13 1 -1 -0.0462 0.2650 -13 1 0 0.1813 0.0299 -13 1 1 -1.0421 -0.0658 -13 1 2 0.9415 0.2744 -13 1 3 -1.6745 -0.7004 -13 1 4 1.5949 0.5287 -13 1 5 1.6440 -0.0529 -13 1 6 0.8212 0.5902 -13 1 7 -0.7348 0.0692 -13 1 8 -0.5751 0.6370 -13 1 9 -0.2424 0.4489 -13 1 10 -0.5946 0.0936 -13 1 11 1.9286 0.2736 -13 2 -6 0.2307 1.2250 -13 2 -5 0.1185 -0.0640 -13 2 -4 0.0899 0.7776 -13 2 -3 -0.8718 -0.1514 -13 2 -2 -0.9903 0.6027 -13 2 -1 -0.2281 0.5591 -13 2 0 -0.4776 0.2258 -13 2 1 -1.5626 0.1591 -13 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-0.2148 5 0 9 -2.0337 -0.3408 5 0 11 1.1014 0.0764 5 0 13 1.6840 -0.0346 5 0 15 0.4818 1.9625 5 1 5 -0.4137 -0.2565 5 1 6 0.1864 -0.5527 5 1 7 -0.5953 -0.0693 5 1 8 0.3109 -0.4849 5 1 9 1.1613 -0.4403 5 1 10 0.5087 -0.2886 5 1 11 1.0209 -0.3362 5 1 12 0.7023 -0.0408 5 1 13 -0.2078 0.2033 5 1 14 0.9861 -0.1859 5 1 15 -0.1324 0.9552 5 2 5 -2.1225 0.1228 5 2 6 -0.0707 -0.1608 5 2 7 1.9628 0.0058 5 2 8 -0.0294 -0.3700 5 2 9 2.5818 0.3133 5 2 10 0.8459 -0.2258 5 2 11 0.2525 0.0099 5 2 12 1.0030 -0.2852 5 2 13 -2.2746 0.0505 5 2 14 0.5527 0.1348 5 2 15 -1.5195 -0.1307 5 3 5 0.5489 0.3883 5 3 6 -2.1192 0.1613 5 3 7 1.3434 0.1307 5 3 8 -1.3806 0.1989 5 3 9 3.1721 -0.0446 5 3 10 0.0083 0.1080 5 3 11 0.6120 0.0842 5 3 12 -0.2502 0.2439 5 3 13 0.1564 -0.0770 5 3 14 -0.3900 -0.5581 5 4 5 0.4717 0.0822 5 4 6 0.5157 -0.1542 5 4 7 -0.0379 0.1909 5 4 8 0.2140 0.0885 5 4 9 -1.2224 0.0437 5 4 10 -0.7666 -0.1953 5 4 11 -1.3926 -0.0727 5 4 12 0.4957 0.0279 5 4 13 -0.6411 0.5586 5 4 14 0.4222 -0.4028 5 5 5 -1.6291 -0.0221 5 5 6 -0.5047 0.1464 5 5 7 -1.1448 -0.0076 5 5 8 -0.6105 -0.0677 5 5 9 -0.9838 -0.0595 5 5 10 -1.2015 0.0045 5 5 11 0.4234 -0.0952 5 5 12 0.3558 -0.0460 5 5 13 -0.9214 -0.0010 5 5 14 0.1747 1.4148 5 6 5 0.2659 0.0035 5 6 6 0.4114 0.1627 5 6 7 -0.7793 0.1873 5 6 8 -0.8309 -0.0064 5 6 9 -0.1248 -0.2068 5 6 10 -1.8330 0.3272 5 6 11 -0.2120 0.2353 5 6 12 -1.3779 -0.3331 5 6 13 0.4077 -0.4604 5 6 14 -0.3182 0.6067 5 7 5 1.1537 -0.0684 5 7 6 1.2794 -0.0467 5 7 7 1.3924 -0.1355 5 7 8 0.7344 -0.1269 5 7 9 -1.0186 -0.0642 5 7 10 0.9213 -0.0158 5 7 11 -1.0478 0.4511 5 7 12 -0.0004 0.3612 5 7 13 0.7437 -0.0946 5 8 5 -0.6868 0.0057 5 8 6 -1.7041 -0.2762 5 8 7 0.3269 -0.2478 5 8 8 -0.1570 -0.0648 5 8 9 0.8377 0.0856 5 8 10 1.1908 -0.1202 5 8 11 1.1468 -0.1991 5 8 12 0.2288 0.4169 5 8 13 0.7109 0.5428 5 9 5 -0.4305 -0.1247 5 9 6 -1.1709 0.0530 5 9 7 -0.4985 0.0396 5 9 8 -0.4965 0.0024 5 9 9 0.3370 0.2967 5 9 10 -1.3173 -0.3093 5 9 11 0.5548 0.1263 5 9 12 -0.6542 -0.3850 5 10 5 1.3708 -0.1493 5 10 6 1.6228 0.1980 5 10 7 0.6004 0.0123 5 10 8 0.0509 -0.0744 5 10 9 -0.4209 0.1564 5 10 10 -0.1302 0.1983 5 10 11 0.5626 -0.2162 5 11 5 0.1357 0.0047 5 11 6 -0.4079 0.1940 5 11 7 -0.9930 0.2172 5 11 8 -0.8061 0.0049 5 11 9 1.3539 0.0496 5 11 10 0.2274 0.4031 5 12 5 -0.0317 -0.0865 5 12 6 -0.9306 -0.2482 5 12 7 -1.0214 -0.0098 5 12 8 0.8846 -0.0480 5 12 9 -1.5224 -0.5980 5 12 10 -0.2912 -1.3470 5 13 5 -0.6997 0.1619 5 13 6 0.9651 -0.4114 5 13 7 1.3649 -0.2545 5 13 8 2.0147 0.1895 5 14 5 -0.1059 0.2693 5 14 6 0.5234 0.5368 5 14 7 0.3675 -0.0089 5 15 5 1.4683 -0.3974 6 0 6 -1.2278 0.0864 6 0 8 1.0255 -0.3042 6 0 10 1.7672 -0.2637 6 0 12 -1.6453 -0.3233 6 0 14 -1.8102 -0.5595 6 1 6 0.7793 -0.2512 6 1 7 0.7191 -0.3019 6 1 8 -0.4801 0.1302 6 1 9 -0.0940 0.1875 6 1 10 -0.9618 -0.0139 6 1 11 0.4409 -0.4189 6 1 12 -0.7074 0.1971 6 1 13 -0.5229 0.1417 6 1 14 0.1845 -0.6208 6 2 6 -0.4425 0.0651 6 2 7 -0.1766 0.0229 6 2 8 -0.4071 -0.1542 6 2 9 -0.2977 0.0617 6 2 10 -1.4525 -0.0886 6 2 11 -1.0161 -0.0391 6 2 12 1.6871 0.0335 6 2 13 -0.9467 -0.0961 6 2 14 1.9816 -0.0485 6 3 6 -0.3998 0.2124 6 3 7 -0.1601 0.1402 6 3 8 -0.9676 0.1400 6 3 9 -0.1315 -0.0419 6 3 10 -0.8065 0.3126 6 3 11 -0.7357 0.1786 6 3 12 0.8896 -0.2013 6 3 13 0.0007 -0.4967 6 3 14 -0.4534 0.7163 6 4 6 0.0255 -0.1264 6 4 7 0.1188 0.1194 6 4 8 -0.5915 0.1204 6 4 9 0.0947 0.1653 6 4 10 0.2768 0.2002 6 4 11 -0.6913 0.0942 6 4 12 0.0013 -0.2281 6 4 13 -0.7515 -0.0169 6 4 14 0.3199 -0.8773 6 5 6 -0.0206 -0.1103 6 5 7 1.2458 -0.1360 6 5 8 -0.9007 0.0998 6 5 9 0.7253 0.0728 6 5 10 -0.7039 -0.1162 6 5 11 -0.0006 -0.1051 6 5 12 -0.1097 0.4048 6 5 13 0.1424 -0.2021 6 6 6 1.6798 -0.0262 6 6 7 0.0512 -0.0927 6 6 8 0.4788 -0.0557 6 6 9 2.0062 -0.0097 6 6 10 0.5474 -0.0031 6 6 11 2.6075 -0.1532 6 6 12 -0.4608 0.0406 6 6 13 0.7325 0.4397 6 7 6 -1.3860 -0.1197 6 7 7 -0.5838 0.0775 6 7 8 0.6075 -0.0651 6 7 9 -0.4407 0.2874 6 7 10 1.9419 0.0742 6 7 11 0.3908 0.1394 6 7 12 0.6949 -0.5557 6 8 6 -0.8354 -0.0699 6 8 7 0.8267 0.2078 6 8 8 0.1797 0.0554 6 8 9 -1.0121 -0.0646 6 8 10 -0.4464 0.2071 6 8 11 -2.1647 -0.0148 6 8 12 0.5625 -0.1342 6 9 6 1.3943 -0.1447 6 9 7 -0.1572 -0.0530 6 9 8 0.1229 -0.1111 6 9 9 0.3066 -0.6233 6 9 10 -0.5047 -0.2294 6 9 11 -0.1149 -0.0234 6 10 6 -0.6339 0.0821 6 10 7 -0.0418 0.1459 6 10 8 0.4184 0.4608 6 10 9 0.1042 0.3791 6 10 10 0.4628 -0.4551 6 10 11 1.3725 0.1520 6 11 6 0.0592 0.6357 6 11 7 1.5597 -0.0317 6 11 8 -0.2036 -0.1011 6 11 9 0.7415 0.4076 6 11 10 -1.4593 0.4735 6 12 6 0.0836 -0.0288 6 12 7 -0.9546 0.0310 6 12 8 0.1077 -0.4547 6 12 9 -0.6019 0.2046 6 13 6 -0.1367 -0.6011 6 13 7 -1.5887 0.2630 6 14 6 1.2477 0.0953 7 0 7 0.3104 0.2742 7 0 9 -0.6458 0.1356 7 0 11 -2.1661 0.1541 7 0 13 0.4401 -0.3750 7 1 7 -0.0476 0.2936 7 1 8 0.3746 0.5402 7 1 9 -0.6798 -0.0333 7 1 10 -0.7216 -0.1321 7 1 11 0.2222 0.0732 7 1 12 -0.5864 0.9016 7 1 13 0.4636 -0.2575 7 2 7 0.4074 0.0749 7 2 8 -0.7984 0.4008 7 2 9 0.8933 0.0774 7 2 10 -0.9732 0.1964 7 2 11 1.9514 0.1047 7 2 12 0.4288 0.0599 7 2 13 -0.7236 0.2628 7 3 7 0.2145 -0.3112 7 3 8 -0.9502 -0.1855 7 3 9 -0.5396 -0.1664 7 3 10 0.2322 -0.0854 7 3 11 -2.4464 -0.3835 7 3 12 0.4756 0.0151 7 3 13 -1.2716 -0.0031 7 4 7 -1.4631 -0.1838 7 4 8 0.6137 0.0721 7 4 9 -0.4631 0.0385 7 4 10 1.4224 -0.0606 7 4 11 -0.0261 -0.4116 7 4 12 1.3652 0.2318 7 4 13 0.2840 0.4358 7 5 7 1.3453 0.0240 7 5 8 0.4668 -0.0310 7 5 9 2.8012 -0.0818 7 5 10 0.0405 -0.0512 7 5 11 2.0044 0.3179 7 5 12 0.5865 0.1909 7 5 13 -0.1420 -0.2852 7 6 7 0.3128 0.0359 7 6 8 -1.3322 -0.4269 7 6 9 0.8528 -0.3042 7 6 10 -2.0981 0.1286 7 6 11 -0.2204 0.5394 7 6 12 -1.6135 0.0173 7 7 7 -0.0089 0.1583 7 7 8 -0.1034 0.1614 7 7 9 -2.4511 0.0219 7 7 10 -0.6141 -0.2032 7 7 11 -0.8319 -0.1973 7 7 12 -1.4199 -0.3440 7 8 7 -0.3756 -0.0049 7 8 8 -0.5857 0.1511 7 8 9 -1.0910 0.0547 7 8 10 1.4982 -0.2229 7 8 11 -0.9812 -0.4522 7 9 7 -0.6276 0.0993 7 9 8 0.5184 -0.1029 7 9 9 0.5477 -0.5407 7 9 10 1.0603 0.6842 7 10 7 0.4195 -0.0641 7 10 8 1.0619 -0.3301 7 10 9 -0.9156 -0.3513 7 10 10 -0.6183 -0.1386 7 11 7 -0.0413 -0.4640 7 11 8 -2.1613 -0.0501 7 11 9 0.3049 0.2280 7 12 7 -0.4846 -0.1223 7 12 8 0.7186 0.0203 8 0 8 -1.5994 -0.3194 8 0 10 1.3270 0.2987 8 0 12 1.7566 0.0012 8 1 8 0.4289 0.3048 8 1 9 -0.9782 0.1170 8 1 10 2.7930 0.2442 8 1 11 0.6920 -0.6341 8 1 12 1.0145 0.4356 8 2 8 -0.2951 0.2290 8 2 9 1.6716 -0.2039 8 2 10 -3.1147 0.3815 8 2 11 1.1510 0.0925 8 2 12 -2.0512 -0.2200 8 3 8 -0.3468 -0.0615 8 3 9 3.5673 -0.0513 8 3 10 1.0175 0.1219 8 3 11 -0.0436 0.0946 8 3 12 2.0206 0.1941 8 4 8 1.9299 0.0072 8 4 9 -1.2827 -0.2168 8 4 10 1.0788 -0.4685 8 4 11 -1.5310 -0.1710 8 4 12 0.1509 0.6850 8 5 8 -0.6082 0.2034 8 5 9 -1.4265 0.1587 8 5 10 -2.3877 -0.0589 8 5 11 -0.1104 0.0915 8 5 12 -0.7491 -0.2288 8 6 8 -3.1506 0.0399 8 6 9 1.4251 0.4103 8 6 10 -0.4399 0.2656 8 6 11 0.9102 -0.3377 8 7 8 0.5635 -0.0849 8 7 9 -0.5213 -0.2980 8 7 10 1.1426 0.0862 8 7 11 1.3159 -0.1616 8 8 8 3.2619 0.1042 8 8 9 0.2130 -0.2785 8 8 10 1.2093 -0.0211 8 9 8 -0.0591 0.8919 8 9 9 0.0750 0.3876 8 9 10 -0.0481 1.1944 8 10 8 -0.6734 0.2205 8 10 9 -1.3739 0.1409 8 11 8 -0.0167 -0.3219 9 0 9 1.6540 -0.3114 9 0 11 -1.6815 -0.2478 9 1 9 -0.7840 -0.2952 9 1 10 0.5695 0.2714 9 1 11 -2.4374 -0.1231 9 1 12 0.2952 1.9754 9 2 9 1.2483 -0.3868 9 2 10 -0.9205 -0.1206 9 2 11 3.1675 -0.5312 9 3 9 -0.2886 -0.0668 9 3 10 -2.3417 0.1442 9 3 11 -0.5452 0.0241 9 4 9 -0.2535 0.4546 9 4 10 0.7903 0.1229 9 4 11 -0.4716 0.3799 9 5 9 0.3763 -0.1946 9 5 10 -0.1825 -0.1078 9 5 11 0.5872 -0.0770 9 6 9 2.0813 -0.4000 9 6 10 -0.7256 -0.1540 9 7 9 0.2674 0.1359 9 7 10 0.8348 0.0838 9 8 9 -3.5912 0.2028 10 0 10 1.1356 1.5374 10 1 10 0.0106 -0.0760 10 2 10 -2.3782 -0.1523 10 3 10 1.3113 0.2143 10 4 10 -0.5096 -0.5249 10 5 10 -1.0715 -0.0406 0 0 0 0.0 0.0 ; _shelx_fab_checksum 89565 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 1.08676(2) 0.59944(2) 0.94500(2) 0.02731(9) Uani 1 1 d . U . . . S2 S 0.44578(7) 0.63804(7) 0.42286(6) 0.0405(2) Uani 1 1 d . U . . . S1 S 0.73634(8) 0.51402(8) 0.46260(7) 0.0477(3) Uani 1 1 d . U . . . O3 O 0.99753(19) 0.68672(19) 1.03371(17) 0.0417(6) Uani 1 1 d . U . . . O1 O 0.7167(2) 0.90475(19) 1.3441(2) 0.0495(7) Uani 1 1 d . U . . . O4 O 0.9069(2) 0.5586(2) 1.04097(18) 0.0519(7) Uani 1 1 d . U . . . O2 O 0.6450(3) 0.7713(2) 1.3689(2) 0.0608(9) Uani 1 1 d . U . . . N3 N 0.5536(2) 0.5359(2) 0.3236(2) 0.0394(7) Uani 1 1 d . U . . . N4 N 0.2227(2) 0.5936(2) 0.0769(2) 0.0418(7) Uani 1 1 d . U . . . N2 N 0.6260(2) 0.6137(2) 0.5618(2) 0.0378(7) Uani 1 1 d . U . . . N1 N 0.9526(2) 0.5781(2) 0.8140(2) 0.0415(8) Uani 1 1 d . U . . . C8 C 0.9287(3) 0.6392(3) 1.0661(2) 0.0317(7) Uani 1 1 d . U . . . C17 C 0.4638(3) 0.5801(2) 0.3206(2) 0.0342(8) Uani 1 1 d . U . . . C5 C 0.8726(3) 0.6864(3) 1.1344(3) 0.0371(8) Uani 1 1 d . U . . . C15 C 0.6114(3) 0.5489(3) 0.4109(3) 0.0369(8) Uani 1 1 d . U . . . C20 C 0.3804(3) 0.5844(3) 0.2363(3) 0.0375(8) Uani 1 1 d . U . . . C16 C 0.5686(3) 0.6003(3) 0.4749(3) 0.0347(7) Uani 1 1 d . U . . . C1 C 0.7047(3) 0.8195(3) 1.3297(3) 0.0407(8) Uani 1 1 d . U . . . C2 C 0.7631(3) 0.7737(3) 1.2613(3) 0.0433(9) Uani 1 1 d . U . . . C11 C 0.7998(3) 0.5712(3) 0.6506(3) 0.0406(8) Uani 1 1 d . U . . . C4 C 0.8934(3) 0.7791(3) 1.1604(3) 0.0445(9) Uani 1 1 d . U . . . H4 H 0.944592 0.811863 1.135921 0.053 Uiso 1 1 calc R U . . . C7 C 0.7436(3) 0.6818(3) 1.2370(3) 0.0506(10) Uani 1 1 d . U . . . H7 H 0.693851 0.648750 1.263026 0.061 Uiso 1 1 calc R U . . . C6 C 0.7975(3) 0.6383(3) 1.1739(3) 0.0446(9) Uani 1 1 d . U . . . H6 H 0.783225 0.576525 1.157869 0.054 Uiso 1 1 calc R U . . . C14 C 0.7176(3) 0.5711(3) 0.5652(3) 0.0384(8) Uani 1 1 d . U . . . C3 C 0.8380(3) 0.8225(3) 1.2225(3) 0.0461(9) Uani 1 1 d . U . . . H3 H 0.851180 0.884497 1.238239 0.055 Uiso 1 1 calc R U . . . C10 C 0.7802(3) 0.6155(3) 0.7315(3) 0.0445(9) Uani 1 1 d . U . . . H10 H 0.715316 0.643797 0.731906 0.053 Uiso 1 1 calc R U . . . C9 C 0.8573(3) 0.6170(3) 0.8105(3) 0.0462(10) Uani 1 1 d . U . . . H9 H 0.842963 0.646456 0.864223 0.055 Uiso 1 1 calc R U . . . C21 C 0.2911(3) 0.6387(3) 0.2340(3) 0.0520(10) Uani 1 1 d . U . . . H21 H 0.282500 0.673471 0.286474 0.062 Uiso 1 1 calc R U . . . C13 C 0.9700(3) 0.5347(3) 0.7374(3) 0.0565(11) Uani 1 1 d . U . . . H13 H 1.035007 0.505987 0.739191 0.068 Uiso 1 1 calc R U . . . C18 C 0.3076(3) 0.5414(4) 0.0794(3) 0.0619(13) Uani 1 1 d . U . . . H18 H 0.313378 0.507208 0.025945 0.074 Uiso 1 1 calc R U . . . C12 C 0.8971(3) 0.5298(3) 0.6556(3) 0.0582(12) Uani 1 1 d . U . . . H12 H 0.913365 0.498542 0.603559 0.070 Uiso 1 1 calc R U . . . C22 C 0.2158(3) 0.6408(3) 0.1541(3) 0.0530(11) Uani 1 1 d . U . . . H22 H 0.156317 0.677533 0.153998 0.064 Uiso 1 1 calc R U . . . C19 C 0.3876(3) 0.5345(4) 0.1558(3) 0.0621(13) Uani 1 1 d . U . . . H19 H 0.445746 0.496891 0.153539 0.074 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 0.02815(13) 0.03245(15) 0.02214(13) 0.00074(10) 0.00667(9) -0.00109(10) S2 0.0386(5) 0.0468(5) 0.0329(5) -0.0059(4) -0.0019(4) 0.0054(4) S1 0.0384(5) 0.0648(7) 0.0365(5) -0.0078(5) -0.0022(4) 0.0103(5) O3 0.0441(14) 0.0465(16) 0.0396(14) -0.0043(12) 0.0218(12) 0.0011(12) O1 0.0615(18) 0.0392(16) 0.0560(17) -0.0065(13) 0.0331(15) 0.0031(13) O4 0.083(2) 0.0297(14) 0.0469(16) -0.0022(12) 0.0208(15) 0.0073(14) O2 0.083(2) 0.0398(17) 0.076(2) -0.0063(15) 0.0584(18) -0.0033(15) N3 0.0355(15) 0.0489(19) 0.0314(15) -0.0008(14) -0.0003(13) -0.0003(14) N4 0.0372(16) 0.052(2) 0.0324(16) -0.0059(14) -0.0033(13) 0.0000(14) N2 0.0400(16) 0.0428(18) 0.0286(15) -0.0005(13) 0.0005(13) -0.0008(13) N1 0.0376(16) 0.055(2) 0.0290(15) 0.0010(14) -0.0021(13) 0.0009(14) C8 0.0394(18) 0.0332(18) 0.0234(16) 0.0006(13) 0.0081(14) 0.0086(15) C17 0.0345(17) 0.0360(19) 0.0294(17) -0.0025(14) -0.0015(14) -0.0034(14) C5 0.0451(19) 0.0336(18) 0.0368(18) -0.0014(15) 0.0189(16) 0.0020(15) C15 0.0352(18) 0.037(2) 0.0346(17) -0.0005(15) -0.0026(15) -0.0010(15) C20 0.0362(18) 0.040(2) 0.0338(18) -0.0032(15) -0.0008(15) -0.0054(15) C16 0.0338(17) 0.0346(18) 0.0332(17) 0.0017(14) -0.0011(14) -0.0001(14) C1 0.049(2) 0.040(2) 0.0388(19) 0.0005(16) 0.0227(17) 0.0066(17) C2 0.054(2) 0.038(2) 0.044(2) -0.0032(16) 0.0281(18) 0.0020(17) C11 0.0396(19) 0.045(2) 0.0339(18) 0.0023(16) -0.0027(16) -0.0003(16) C4 0.059(2) 0.038(2) 0.045(2) -0.0026(16) 0.0325(19) -0.0056(17) C7 0.064(2) 0.039(2) 0.059(2) -0.0028(18) 0.040(2) -0.0056(18) C6 0.056(2) 0.0300(19) 0.054(2) -0.0054(17) 0.0271(19) -0.0020(17) C14 0.0381(18) 0.042(2) 0.0325(18) 0.0007(15) 0.0006(15) -0.0031(15) C3 0.066(2) 0.031(2) 0.049(2) -0.0057(17) 0.031(2) -0.0033(18) C10 0.0392(19) 0.058(3) 0.0341(19) 0.0002(17) 0.0017(16) 0.0111(18) C9 0.042(2) 0.062(3) 0.0344(19) -0.0074(18) 0.0052(16) 0.0047(18) C21 0.052(2) 0.058(3) 0.040(2) -0.0162(19) -0.0064(18) 0.012(2) C13 0.044(2) 0.085(3) 0.037(2) -0.014(2) -0.0034(17) 0.018(2) C18 0.052(2) 0.092(3) 0.038(2) -0.023(2) -0.0011(19) 0.024(2) C12 0.050(2) 0.084(3) 0.037(2) -0.015(2) -0.0015(18) 0.016(2) C22 0.050(2) 0.058(3) 0.045(2) -0.0151(19) -0.0080(19) 0.014(2) C19 0.048(2) 0.085(3) 0.047(2) -0.020(2) -0.0071(19) 0.024(2) 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' Cd Cd 0.1185 4.6533 '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 O3 Cd1 O1 147.01(9) . 4_675 ? O3 Cd1 O4 121.32(9) . 3_767 ? O3 Cd1 O2 93.51(10) . 4_675 ? O3 Cd1 N4 86.65(10) . 1_656 ? O3 Cd1 N1 98.88(10) . . ? O3 Cd1 C1 120.52(11) . 4_675 ? O1 Cd1 C1 27.48(10) 4_675 4_675 ? O4 Cd1 O1 90.62(9) 3_767 4_675 ? O4 Cd1 O2 145.15(9) 3_767 4_675 ? O4 Cd1 N4 83.29(11) 3_767 1_656 ? O4 Cd1 N1 87.12(11) 3_767 . ? O4 Cd1 C1 117.93(11) 3_767 4_675 ? O2 Cd1 O1 54.77(9) 4_675 4_675 ? O2 Cd1 C1 27.32(11) 4_675 4_675 ? N4 Cd1 O1 89.47(11) 1_656 4_675 ? N4 Cd1 O2 98.79(12) 1_656 4_675 ? N4 Cd1 C1 95.41(12) 1_656 4_675 ? N1 Cd1 O1 90.07(11) . 4_675 ? N1 Cd1 O2 88.76(12) . 4_675 ? N1 Cd1 N4 170.39(12) . 1_656 ? N1 Cd1 C1 88.57(12) . 4_675 ? C16 S2 C17 88.04(17) . . ? C15 S1 C14 88.23(18) . . ? C8 O3 Cd1 111.6(2) . . ? C1 O1 Cd1 89.9(2) . 4_576 ? C8 O4 Cd1 155.3(3) . 3_767 ? C1 O2 Cd1 92.6(2) . 4_576 ? C17 N3 C15 107.2(3) . . ? C18 N4 Cd1 122.4(3) . 1_454 ? C22 N4 Cd1 120.8(3) . 1_454 ? C22 N4 C18 116.8(3) . . ? C14 N2 C16 107.7(3) . . ? C9 N1 Cd1 120.8(3) . . ? C13 N1 Cd1 121.7(3) . . ? C13 N1 C9 117.2(3) . . ? O3 C8 C5 116.8(3) . . ? O4 C8 O3 122.4(3) . . ? O4 C8 C5 120.8(3) . . ? N3 C17 S2 117.0(3) . . ? N3 C17 C20 123.6(3) . . ? C20 C17 S2 119.4(3) . . ? C4 C5 C8 121.4(3) . . ? C6 C5 C8 120.0(3) . . ? C6 C5 C4 118.6(3) . . ? N3 C15 S1 132.5(3) . . ? N3 C15 C16 118.6(3) . . ? C16 C15 S1 108.9(3) . . ? C21 C20 C17 121.5(3) . . ? C19 C20 C17 121.5(4) . . ? C19 C20 C21 117.0(4) . . ? N2 C16 S2 132.0(3) . . ? N2 C16 C15 118.8(3) . . ? C15 C16 S2 109.2(3) . . ? O1 C1 Cd1 62.65(19) . 4_576 ? O1 C1 C2 118.8(3) . . ? O2 C1 Cd1 60.06(19) . 4_576 ? O2 C1 O1 122.6(3) . . ? O2 C1 C2 118.6(4) . . ? C2 C1 Cd1 176.1(3) . 4_576 ? C7 C2 C1 120.0(3) . . ? C7 C2 C3 119.3(3) . . ? C3 C2 C1 120.6(4) . . ? C10 C11 C14 119.4(3) . . ? C12 C11 C14 123.6(4) . . ? C12 C11 C10 117.1(3) . . ? C5 C4 H4 119.8 . . ? C3 C4 C5 120.4(3) . . ? C3 C4 H4 119.8 . . ? C2 C7 H7 119.7 . . ? C2 C7 C6 120.6(4) . . ? C6 C7 H7 119.7 . . ? C5 C6 H6 119.7 . . ? C7 C6 C5 120.6(4) . . ? C7 C6 H6 119.7 . . ? N2 C14 S1 116.4(3) . . ? N2 C14 C11 122.2(3) . . ? C11 C14 S1 121.4(3) . . ? C2 C3 C4 120.4(4) . . ? C2 C3 H3 119.8 . . ? C4 C3 H3 119.8 . . ? C11 C10 H10 120.3 . . ? C9 C10 C11 119.4(4) . . ? C9 C10 H10 120.3 . . ? N1 C9 C10 123.1(4) . . ? N1 C9 H9 118.5 . . ? C10 C9 H9 118.5 . . ? C20 C21 H21 120.3 . . ? C22 C21 C20 119.5(4) . . ? C22 C21 H21 120.3 . . ? N1 C13 H13 118.3 . . ? N1 C13 C12 123.5(4) . . ? C12 C13 H13 118.3 . . ? N4 C18 H18 117.9 . . ? N4 C18 C19 124.2(4) . . ? C19 C18 H18 117.9 . . ? C11 C12 H12 120.1 . . ? C13 C12 C11 119.8(4) . . ? C13 C12 H12 120.1 . . ? N4 C22 C21 123.6(4) . . ? N4 C22 H22 118.2 . . ? C21 C22 H22 118.2 . . ? C20 C19 H19 120.6 . . ? C18 C19 C20 118.9(4) . . ? C18 C19 H19 120.6 . . ? 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 Cd1 O3 2.251(2) . ? Cd1 O1 2.407(3) 4_675 ? Cd1 O4 2.286(3) 3_767 ? Cd1 O2 2.351(3) 4_675 ? Cd1 N4 2.344(3) 1_656 ? Cd1 N1 2.340(3) . ? Cd1 C1 2.710(3) 4_675 ? S2 C17 1.745(4) . ? S2 C16 1.712(3) . ? S1 C15 1.722(4) . ? S1 C14 1.747(4) . ? O3 C8 1.273(4) . ? O1 C1 1.251(5) . ? O4 C8 1.233(5) . ? O2 C1 1.245(5) . ? N3 C17 1.315(5) . ? N3 C15 1.357(4) . ? N4 C18 1.322(5) . ? N4 C22 1.321(5) . ? N2 C16 1.351(4) . ? N2 C14 1.323(5) . ? N1 C9 1.342(5) . ? N1 C13 1.323(5) . ? C8 C5 1.487(4) . ? C17 C20 1.472(5) . ? C5 C4 1.400(5) . ? C5 C6 1.392(5) . ? C15 C16 1.373(5) . ? C20 C21 1.386(5) . ? C20 C19 1.383(5) . ? C1 C2 1.497(5) . ? C2 C7 1.380(6) . ? C2 C3 1.390(5) . ? C11 C14 1.472(5) . ? C11 C10 1.393(5) . ? C11 C12 1.379(5) . ? C4 H4 0.9300 . ? C4 C3 1.390(5) . ? C7 H7 0.9300 . ? C7 C6 1.389(5) . ? C6 H6 0.9300 . ? C3 H3 0.9300 . ? C10 H10 0.9300 . ? C10 C9 1.372(5) . ? C9 H9 0.9300 . ? C21 H21 0.9300 . ? C21 C22 1.368(5) . ? C13 H13 0.9300 . ? C13 C12 1.372(5) . ? C18 H18 0.9300 . ? C18 C19 1.370(6) . ? C12 H12 0.9300 . ? C22 H22 0.9300 . ? C19 H19 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 O3 C8 O4 -8.3(4) . . . . ? Cd1 O3 C8 C5 173.4(2) . . . . ? Cd1 O1 C1 O2 -3.1(4) 4_576 . . . ? Cd1 O1 C1 C2 175.9(3) 4_576 . . . ? Cd1 O4 C8 O3 100.6(6) 3_767 . . . ? Cd1 O4 C8 C5 -81.1(7) 3_767 . . . ? Cd1 O2 C1 O1 3.1(5) 4_576 . . . ? Cd1 O2 C1 C2 -175.8(3) 4_576 . . . ? Cd1 N4 C18 C19 -178.5(4) 1_454 . . . ? Cd1 N4 C22 C21 178.4(4) 1_454 . . . ? Cd1 N1 C9 C10 172.4(3) . . . . ? Cd1 N1 C13 C12 -172.4(4) . . . . ? S2 C17 C20 C21 4.6(5) . . . . ? S2 C17 C20 C19 -175.4(4) . . . . ? S1 C15 C16 S2 178.28(19) . . . . ? S1 C15 C16 N2 -0.6(5) . . . . ? O3 C8 C5 C4 1.1(5) . . . . ? O3 C8 C5 C6 -179.0(3) . . . . ? O1 C1 C2 C7 -173.6(4) . . . . ? O1 C1 C2 C3 7.1(6) . . . . ? O4 C8 C5 C4 -177.2(4) . . . . ? O4 C8 C5 C6 2.6(6) . . . . ? O2 C1 C2 C7 5.4(6) . . . . ? O2 C1 C2 C3 -173.9(4) . . . . ? N3 C17 C20 C21 -174.2(4) . . . . ? N3 C17 C20 C19 5.8(6) . . . . ? N3 C15 C16 S2 -1.0(5) . . . . ? N3 C15 C16 N2 -179.8(3) . . . . ? N4 C18 C19 C20 0.4(8) . . . . ? N1 C13 C12 C11 -0.2(8) . . . . ? C8 C5 C4 C3 178.3(4) . . . . ? C8 C5 C6 C7 -179.2(4) . . . . ? C17 S2 C16 N2 179.2(4) . . . . ? C17 S2 C16 C15 0.5(3) . . . . ? C17 N3 C15 S1 -178.1(3) . . . . ? C17 N3 C15 C16 0.9(5) . . . . ? C17 C20 C21 C22 179.8(4) . . . . ? C17 C20 C19 C18 -179.8(4) . . . . ? C5 C4 C3 C2 1.5(7) . . . . ? C15 S1 C14 N2 -0.5(3) . . . . ? C15 S1 C14 C11 179.5(3) . . . . ? C15 N3 C17 S2 -0.4(4) . . . . ? C15 N3 C17 C20 178.4(3) . . . . ? C20 C21 C22 N4 -0.2(8) . . . . ? C16 S2 C17 N3 -0.1(3) . . . . ? C16 S2 C17 C20 -179.0(3) . . . . ? C16 N2 C14 S1 0.3(4) . . . . ? C16 N2 C14 C11 -179.7(3) . . . . ? C1 C2 C7 C6 -179.7(4) . . . . ? C1 C2 C3 C4 178.8(4) . . . . ? C2 C7 C6 C5 0.4(7) . . . . ? C11 C10 C9 N1 0.5(7) . . . . ? C4 C5 C6 C7 0.6(7) . . . . ? C7 C2 C3 C4 -0.5(7) . . . . ? C6 C5 C4 C3 -1.5(6) . . . . ? C14 S1 C15 N3 179.6(4) . . . . ? C14 S1 C15 C16 0.5(3) . . . . ? C14 N2 C16 S2 -178.3(3) . . . . ? C14 N2 C16 C15 0.2(5) . . . . ? C14 C11 C10 C9 -178.9(4) . . . . ? C14 C11 C12 C13 178.8(4) . . . . ? C3 C2 C7 C6 -0.4(7) . . . . ? C10 C11 C14 S1 -178.3(3) . . . . ? C10 C11 C14 N2 1.7(6) . . . . ? C10 C11 C12 C13 -1.0(7) . . . . ? C9 N1 C13 C12 1.5(7) . . . . ? C21 C20 C19 C18 0.1(7) . . . . ? C13 N1 C9 C10 -1.7(7) . . . . ? C18 N4 C22 C21 0.6(7) . . . . ? C12 C11 C14 S1 2.0(6) . . . . ? C12 C11 C14 N2 -178.1(4) . . . . ? C12 C11 C10 C9 0.8(6) . . . . ? C22 N4 C18 C19 -0.7(8) . . . . ? C19 C20 C21 C22 -0.1(7) . . . . ? 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 0.055 0.500 382.9 91.5 '2 C3H7NO' 2 0.500 -0.330 0.000 382.9 91.5 '2 C3H7NO'