#------------------------------------------------------------------------------ #$Date: 2021-11-26 01:55:05 +0200 (Fri, 26 Nov 2021) $ #$Revision: 270882 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/89/7708932.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_7708932 loop_ _publ_author_name 'Cong, Zhenzhong' 'Zhu, Mingchang' 'Zhang, Ying' 'Yao, Wei' 'Kosinova, Marina' 'Fedin, Vladimir P.' 'Wu, Shuangyan' 'Gao, Enjun' _publ_section_title ; Three novel metal-organic frameworks with different coordination modes for trace detection of anthrax biomarkers ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT03760A _journal_year 2021 _chemical_formula_moiety '0.5(C96 H80 Cd12 O80), 4(H2 O), 1.33(O)' _chemical_formula_sum 'C48 H56 Cd6 O50' _chemical_formula_weight 2107.32 _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 mixed _audit_creation_date 2021-08-06 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2021-08-06 deposited with the CCDC. 2021-11-25 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 113.959(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 18.184(2) _cell_length_b 13.6565(13) _cell_length_c 14.5002(15) _cell_measurement_reflns_used 5508 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 24.65 _cell_measurement_theta_min 2.45 _cell_volume 3290.6(6) _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296.15 _diffrn_measured_fraction_theta_full 0.992 _diffrn_measured_fraction_theta_max 0.992 _diffrn_measurement_device_type CCD _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0690 _diffrn_reflns_av_unetI/netI 0.0571 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.992 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 18273 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.992 _diffrn_reflns_theta_full 25.032 _diffrn_reflns_theta_max 25.032 _diffrn_reflns_theta_min 2.760 _exptl_absorpt_coefficient_mu 2.023 _exptl_absorpt_correction_T_max 0.669 _exptl_absorpt_correction_T_min 0.662 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.127 _exptl_crystal_description Block _exptl_crystal_F_000 2064 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.045 _refine_diff_density_min -0.603 _refine_diff_density_rms 0.148 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.094 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 233 _refine_ls_number_reflns 2888 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.094 _refine_ls_R_factor_all 0.0609 _refine_ls_R_factor_gt 0.0388 _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^)+(0.0443P)^2^+10.5455P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0892 _refine_ls_wR_factor_ref 0.0997 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2228 _reflns_number_total 2888 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt03760a2.cif _cod_data_source_block 1_a _cod_database_code 7708932 _shelx_shelxl_version_number 2017/1 _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 0.688 _shelx_estimated_absorpt_t_min 0.688 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All O(H,H) groups 2. Others Fixed Sof: O1(0.33333) 3.a Free rotating group: O12(H12A,H12B) 3.b Rotating group: O8(H8A,H8B), O9(H9A,H9B), O10(H10A,H10B) 3.c Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C7(H7), C10(H10) ; _shelx_res_file ; TITL 1_a.res in C2/c 1_a.res created by SHELXL-2017/1 at 19:41:49 on 06-Aug-2021 CELL 0.71073 18.1841 13.6565 14.5002 90 113.959 90 ZERR 2 0.0021 0.0013 0.0015 0 0.003 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H Cd O UNIT 96 112 12 100 L.S. 20 PLAN 20 SIZE 0.2 0.2 0.2 TEMP 23 BOND $H LIST 6 CONF MORE -1 ABIN fmap 2 acta OMIT 0 2 0 OMIT -1 1 1 REM REM REM WGHT 0.044300 10.545500 FVAR 0.18981 C1 1 0.670639 0.575818 0.573086 11.00000 0.01482 0.02761 = 0.03163 0.00272 0.00956 -0.00061 C2 1 0.590536 0.591488 0.486515 11.00000 0.01716 0.02377 = 0.02087 0.00167 0.00683 0.00026 C3 1 0.556116 0.682976 0.469526 11.00000 0.01945 0.01785 = 0.02367 -0.00212 0.00806 -0.00326 AFIX 43 H3 2 0.582622 0.734500 0.511938 11.00000 -1.20000 AFIX 0 C4 1 0.482410 0.699488 0.390011 11.00000 0.01624 0.01688 = 0.02326 -0.00043 0.00981 -0.00024 C5 1 0.442870 0.622189 0.327280 11.00000 0.01952 0.01783 = 0.01954 0.00250 0.00188 0.00513 AFIX 43 H5 2 0.393096 0.631906 0.274073 11.00000 -1.20000 AFIX 0 C6 1 0.478258 0.530777 0.344771 11.00000 0.02058 0.01275 = 0.02593 -0.00674 0.00842 -0.00423 C7 1 0.551458 0.513352 0.422833 11.00000 0.02127 0.01634 = 0.02486 0.00128 0.01031 -0.00252 AFIX 43 H7 2 0.574493 0.451306 0.433161 11.00000 -1.20000 AFIX 0 C8 1 0.448566 0.800696 0.368626 11.00000 0.02429 0.01854 = 0.01837 -0.00184 0.01060 0.00105 C9 1 0.469247 0.373124 0.268004 11.00000 0.01833 0.01356 = 0.02577 -0.00476 0.00603 0.00520 C10 1 0.439019 0.285111 0.284764 11.00000 0.01875 0.01706 = 0.02092 0.00114 0.00795 0.00138 AFIX 43 H10 2 0.397991 0.284965 0.307492 11.00000 -1.20000 AFIX 0 C11 1 0.469783 0.196458 0.267738 11.00000 0.01884 0.01370 = 0.01543 0.00192 0.00423 0.00034 C12 1 0.429017 0.104805 0.281025 11.00000 0.01688 0.01470 = 0.02247 0.00138 0.00604 0.00493 CD1 3 0.500000 1.000000 0.500000 10.50000 0.03334 0.01795 = 0.02115 -0.00227 0.00984 -0.00100 CD2 3 0.319423 -0.060956 0.225498 11.00000 0.01769 0.01874 = 0.02588 0.00154 0.00389 -0.00180 O0AA 4 0.701045 0.645900 0.633928 11.00000 0.01974 0.02688 = 0.02757 -0.00193 0.00373 -0.00180 O2 4 0.706835 0.496375 0.582922 11.00000 0.02836 0.02328 = 0.04800 -0.00084 -0.00324 0.01384 O3 4 0.496474 0.871395 0.397836 11.00000 0.02976 0.01465 = 0.03330 -0.00649 0.01178 -0.00168 O4 4 0.373702 0.809121 0.321711 11.00000 0.02558 0.02007 = 0.04167 0.00569 0.00819 0.00735 O5 4 0.433527 0.458356 0.278970 11.00000 0.02006 0.01351 = 0.03591 -0.00530 0.00620 0.00251 O6 4 0.403246 0.046192 0.206842 11.00000 0.03833 0.02231 = 0.03439 -0.00508 0.01473 -0.01271 O7 4 0.419139 0.090514 0.359999 11.00000 0.04297 0.02681 = 0.02801 0.00696 0.02058 0.00284 O8 4 0.256009 -0.016046 0.329517 11.00000 0.04091 0.05007 = 0.07564 -0.02360 0.03022 -0.00207 AFIX 7 H8A 2 0.204345 -0.046052 0.312522 11.00000 -1.50000 H8B 2 0.240505 0.051516 0.324114 11.00000 -1.50000 AFIX 0 O9 4 0.352998 -0.151677 0.104598 11.00000 0.03757 0.03382 = 0.05126 -0.01285 0.02766 -0.00844 AFIX 7 H9A 2 0.348656 -0.216756 0.110801 11.00000 -1.50000 H9B 2 0.405287 -0.144897 0.116757 11.00000 -1.50000 AFIX 0 O10 4 0.607015 1.062788 0.482650 11.00000 0.04494 0.07346 = 0.02758 -0.00268 0.01474 -0.01266 AFIX 7 H10A 2 0.598803 1.071937 0.415545 11.00000 -1.50000 H10B 2 0.656011 1.055201 0.542990 11.00000 -1.50000 AFIX 6 O12 4 0.757788 0.830807 0.603412 11.00000 0.05528 0.03558 = 0.05252 0.00357 0.02176 -0.00314 H12A 2 0.729960 0.847550 0.542660 11.00000 -1.50000 H12B 2 0.727033 0.793045 0.618383 11.00000 -1.50000 AFIX 0 O1 4 0.205336 -0.146261 0.423760 10.33333 0.05953 HKLF 4 REM 1_a.res in C2/c REM R1 = 0.0388 for 2228 Fo > 4sig(Fo) and 0.0609 for all 2888 data REM 233 parameters refined using 0 restraints END WGHT 0.0470 10.4324 REM Highest difference peak 1.045, deepest hole -0.603, 1-sigma level 0.148 Q1 1 0.1785 -0.2129 0.5191 11.00000 0.05 1.04 Q2 1 0.1726 -0.1564 0.3999 11.00000 0.05 0.83 Q3 1 0.2496 -0.1354 0.4428 11.00000 0.05 0.81 Q4 1 0.2103 -0.1573 0.4997 11.00000 0.05 0.57 Q5 1 0.2292 -0.2013 0.4547 11.00000 0.05 0.54 Q6 1 0.2990 -0.2012 0.5012 11.00000 0.05 0.53 Q7 1 0.6236 0.5593 0.5154 11.00000 0.05 0.51 Q8 1 0.3203 -0.1469 0.0306 11.00000 0.05 0.49 Q9 1 0.4540 0.6652 0.3817 11.00000 0.05 0.49 Q10 1 0.6784 1.1095 0.5030 11.00000 0.05 0.48 Q11 1 0.5230 0.5407 0.3658 11.00000 0.05 0.48 Q12 1 0.6502 0.9021 0.4973 11.00000 0.05 0.46 Q13 1 0.3394 0.8139 0.4070 11.00000 0.05 0.46 Q14 1 0.2126 -0.2964 0.4251 11.00000 0.05 0.45 Q15 1 0.6179 1.1241 0.5622 11.00000 0.05 0.44 Q16 1 0.4048 -0.1412 0.0708 11.00000 0.05 0.43 Q17 1 0.7104 0.4424 0.6040 11.00000 0.05 0.42 Q18 1 0.6406 0.9910 0.4125 11.00000 0.05 0.41 Q19 1 0.3508 -0.1836 0.0133 11.00000 0.05 0.41 Q20 1 0.7344 0.5365 0.5582 11.00000 0.05 0.41 ; _shelx_res_checksum 16288 _shelx_hkl_file ; -4 0 0 2072.69 86.09 -4 0 0 1935.91 86.69 4 0 0 1917.81 84.29 4 0 0 2159.38 87.19 4 0 0 1904.91 83.79 -6 0 0 1255.67 70.19 -6 0 0 1288.57 71.29 -6 0 0 1316.07 73.99 6 0 0 1408.36 75.39 6 0 0 1385.86 73.69 6 0 0 1289.87 71.29 -8 0 0 1144.39 71.69 -8 0 0 943.81 67.59 -8 0 0 981.60 66.09 8 0 0 926.61 66.59 8 0 0 939.71 65.09 8 0 0 909.51 65.59 -10 0 0 825.32 67.19 -10 0 0 796.22 69.19 10 0 0 765.92 65.29 10 0 0 845.32 66.19 10 0 0 788.62 67.29 -12 0 0 1347.97 95.79 -12 0 0 1437.26 101.39 -12 0 0 1290.17 93.89 12 0 0 1264.67 96.09 12 0 0 1346.77 98.59 12 0 0 1428.76 98.59 -14 0 0 277.87 54.59 -14 0 0 313.37 59.59 14 0 0 281.77 55.09 14 0 0 278.27 54.59 -16 0 0 1390.16 116.09 16 0 0 1437.96 115.69 -18 0 0 130.79 43.80 18 0 0 -10.00 30.40 19 -1 0 168.18 55.29 -19 1 0 213.68 58.29 17 -1 0 951.90 98.69 -17 1 0 760.32 89.59 -17 1 0 930.31 99.69 15 -1 0 -30.50 20.50 15 -1 0 -13.30 13.50 -15 1 0 -15.30 11.00 -15 1 0 -17.30 21.00 13 -1 0 17.60 17.60 13 -1 0 17.20 16.20 13 -1 0 14.30 15.00 -13 1 0 27.20 20.20 -13 1 0 -5.20 13.90 11 -1 0 4094.89 186.78 11 -1 0 4043.90 186.58 11 -1 0 3939.31 183.78 -11 1 0 4123.29 188.08 -11 1 0 3577.24 177.68 9 -1 0 75.59 24.60 9 -1 0 78.79 24.00 -9 1 0 45.50 22.60 -9 1 0 44.40 21.40 7 -1 0 2332.17 106.49 7 -1 0 2137.29 103.39 7 -1 0 2093.09 102.39 -7 1 0 1955.00 101.69 -7 1 0 2264.57 105.29 5 -1 0 1313.77 65.89 5 -1 0 1300.57 65.49 5 -1 0 1256.07 64.19 -5 1 0 1231.18 63.89 -5 1 0 1191.78 67.19 3 -1 0 1168.78 52.49 3 -1 0 1204.08 53.39 3 -1 0 1230.28 53.29 -3 1 0 1128.49 51.49 -3 1 0 1191.98 52.69 -3 -1 0 1104.89 54.49 -3 -1 0 1116.99 54.49 3 1 0 1361.96 57.19 3 1 0 1070.09 55.29 3 1 0 1360.26 58.29 -5 -1 0 1211.88 65.29 -5 -1 0 1244.18 68.29 -5 -1 0 1246.58 65.89 5 1 0 1287.77 66.29 5 1 0 1207.18 66.39 5 1 0 1232.48 67.39 -7 -1 0 2213.18 109.29 -7 -1 0 2148.69 104.39 -7 -1 0 2089.49 103.69 7 1 0 2108.59 106.49 7 1 0 1831.32 100.69 7 1 0 2112.79 103.59 -9 -1 0 93.99 28.20 -9 -1 0 51.49 18.50 -9 -1 0 65.69 22.10 9 1 0 48.10 18.80 9 1 0 51.79 25.20 9 1 0 50.49 21.30 -11 -1 0 3680.03 181.18 -11 -1 0 4021.30 189.08 -11 -1 0 3854.11 182.78 11 1 0 3964.90 188.48 11 1 0 3820.52 182.18 11 1 0 3970.00 185.88 -13 -1 0 11.30 27.80 -13 -1 0 23.80 18.00 -13 -1 0 -11.60 13.50 13 1 0 32.40 22.20 13 1 0 32.20 22.90 13 1 0 7.70 15.00 -15 -1 0 -7.50 19.70 -15 -1 0 -5.20 18.30 15 1 0 -8.90 15.80 15 1 0 -9.20 24.10 -17 -1 0 875.41 100.69 17 1 0 887.21 100.89 -19 -1 0 102.49 39.20 19 1 0 105.09 62.69 18 -2 0 51.69 31.80 -18 2 0 26.10 36.20 16 -2 0 524.45 66.89 -16 2 0 351.16 62.69 -16 2 0 342.17 65.69 14 -2 0 108.29 36.20 14 -2 0 108.79 35.00 -14 2 0 118.99 35.10 -14 2 0 152.58 42.10 12 -2 0 1437.86 97.39 12 -2 0 1268.87 93.09 12 -2 0 1300.17 94.39 -12 2 0 1382.06 94.79 -12 2 0 1333.67 94.79 -12 2 0 1236.38 92.39 10 -2 0 1908.41 107.79 10 -2 0 1971.00 108.79 10 -2 0 1771.42 105.19 -10 2 0 1738.83 105.19 -10 2 0 1813.02 105.19 8 -2 0 394.86 41.30 8 -2 0 324.67 39.00 8 -2 0 403.76 40.60 -8 2 0 486.45 43.80 -8 2 0 419.76 42.40 -8 2 0 548.75 61.09 6 -2 0 1730.33 86.09 6 -2 0 1654.93 84.69 6 -2 0 1815.62 85.49 -6 2 0 1840.82 85.79 -6 2 0 1753.32 85.39 -6 2 0 1830.22 87.49 4 -2 0 115.59 18.90 4 -2 0 135.79 20.20 -4 2 0 155.78 18.90 -4 2 0 145.69 17.60 2 -2 0 -7.90 4.10 2 -2 0 4.70 5.10 2 -2 0 -5.50 5.00 -2 2 0 12.00 7.00 -2 2 0 -3.60 5.00 0 2 0 -3.10 1.50 -2 -2 0 1.20 5.10 -2 -2 0 -0.10 9.10 -2 -2 0 3.20 5.60 2 2 0 -5.20 5.70 2 2 0 0.60 6.90 2 2 0 9.40 9.20 -4 -2 0 177.88 21.30 -4 -2 0 179.68 27.30 -4 -2 0 177.68 22.90 4 2 0 128.79 21.60 4 2 0 111.69 22.80 4 2 0 149.59 22.70 -6 -2 0 1799.42 88.69 -6 -2 0 1708.63 91.19 -6 -2 0 1604.34 85.79 6 2 0 1495.55 85.59 6 2 0 1780.12 87.49 6 2 0 1566.44 85.99 -8 -2 0 357.46 39.40 -8 -2 0 345.47 45.80 -8 -2 0 390.46 41.70 8 2 0 428.06 50.09 8 2 0 352.36 39.60 8 2 0 417.56 43.30 -10 -2 0 1774.12 107.39 -10 -2 0 1778.92 108.39 -10 -2 0 1747.03 110.59 10 2 0 1989.40 116.89 10 2 0 1739.53 108.09 10 2 0 1740.83 106.39 -12 -2 0 1187.08 95.99 -12 -2 0 1354.06 99.99 -12 -2 0 1243.18 95.19 12 2 0 1392.56 98.79 12 2 0 1513.55 105.69 12 2 0 1478.95 107.89 -14 -2 0 36.60 33.40 -14 -2 0 81.39 32.80 -14 -2 0 115.99 38.90 14 2 0 124.49 40.80 14 2 0 91.19 41.90 14 2 0 114.79 35.40 -16 -2 0 453.35 79.19 -16 -2 0 526.15 80.99 16 2 0 435.06 75.09 -18 -2 0 -8.10 37.20 18 2 0 21.00 38.40 19 -3 0 -16.20 30.20 -19 3 0 25.50 38.90 17 -3 0 233.38 70.89 17 -3 0 313.97 64.99 -17 3 0 314.97 63.89 15 -3 0 5.50 25.80 15 -3 0 -23.10 17.50 -15 3 0 -29.70 20.20 -15 3 0 8.10 21.90 13 -3 0 27.40 20.90 13 -3 0 11.50 15.20 -13 3 0 -13.70 19.70 -13 3 0 35.20 20.00 11 -3 0 1288.07 88.89 11 -3 0 1316.97 90.69 11 -3 0 1366.66 108.59 -11 3 0 1414.96 94.59 -11 3 0 1475.15 95.19 -11 3 0 1493.95 93.19 9 -3 0 175.38 33.50 9 -3 0 124.99 28.30 9 -3 0 177.38 32.90 -9 3 0 197.28 34.90 -9 3 0 193.78 35.60 -9 3 0 111.29 27.20 7 -3 0 -2.80 7.80 7 -3 0 14.10 12.40 7 -3 0 0.20 11.70 -7 3 0 5.80 11.30 -7 3 0 6.70 13.70 -7 3 0 0.00 6.50 5 -3 0 2241.48 88.69 5 -3 0 2029.60 90.99 -5 3 0 1887.71 89.89 -5 3 0 1974.50 85.49 3 -3 0 -2.50 6.20 3 -3 0 6.90 7.90 3 -3 0 0.40 6.70 -3 3 0 -0.50 6.00 -3 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2.5378 -1.0536 8 0 4 -5.1891 1.0846 8 0 6 4.1553 -0.8982 8 0 8 -6.6523 0.5223 8 0 10 1.0052 0.0013 8 0 12 1.6576 -0.3122 8 2 0 -12.9625 0.4294 8 2 1 -4.0959 -1.2649 8 2 2 -1.6804 -0.0386 8 2 3 -3.4704 1.3912 8 2 4 3.2442 -0.1060 8 2 5 2.0451 -1.1702 8 2 6 -2.6919 0.1433 8 2 7 -3.2785 0.8119 8 2 8 4.8692 -0.1369 8 2 9 2.2711 -0.3711 8 2 10 -0.6617 0.0721 8 2 11 1.0562 -0.0006 8 4 0 2.4189 -0.7055 8 4 1 5.8178 0.4226 8 4 2 1.5116 0.7034 8 4 3 3.4363 -0.6233 8 4 4 -0.8044 -0.6052 8 4 5 -1.5131 0.5575 8 4 6 0.2866 0.5078 8 4 7 3.8331 -0.4749 8 4 8 -1.1523 -0.3485 8 4 9 -2.4660 0.4148 8 4 10 -0.1870 0.1408 8 4 11 -1.4576 -0.3103 8 6 0 6.4704 0.1694 8 6 1 -2.5941 0.1608 8 6 2 -2.5220 -0.2926 8 6 3 -3.0286 -0.1072 8 6 4 0.3151 0.2844 8 6 5 0.5090 0.1678 8 6 6 1.0965 -0.3675 8 6 7 -1.9875 -0.1439 8 6 8 -1.3435 0.4925 8 6 9 0.5158 -0.0781 8 6 10 0.2468 -0.4902 8 8 0 -7.5655 0.1081 8 8 1 -2.1404 0.0739 8 8 2 1.4728 -0.1301 8 8 3 3.1381 -0.0562 8 8 4 0.5089 0.2080 8 8 5 0.3699 -0.1129 8 8 6 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0.1518 9 5 0 5.3862 0.0647 9 5 1 0.7351 -0.2937 9 5 2 -5.5481 0.0184 9 5 3 -1.6240 0.1614 9 5 4 1.6549 -0.0589 9 5 5 1.1641 -0.1299 9 5 6 -2.3375 0.1922 9 5 7 -0.6562 0.0504 9 5 8 -1.5034 -0.3021 9 5 9 0.6630 0.0667 9 5 10 2.3996 0.2264 9 7 0 -3.1934 -0.1901 9 7 1 -4.0657 -0.0415 9 7 2 2.0329 0.1402 9 7 3 3.8187 -0.0637 9 7 4 0.8238 -0.1486 9 7 5 -3.3565 0.3370 9 7 6 -0.0711 0.0148 9 7 7 1.5289 -0.5431 9 7 8 1.8239 0.2218 9 7 9 -0.0311 0.4693 9 9 0 0.8070 -0.0458 9 9 1 3.4824 0.1805 9 9 2 1.5299 -0.0062 9 9 3 -2.6747 -0.1686 9 9 4 -3.5660 0.2263 9 9 5 1.8350 -0.0380 9 9 6 2.0744 -0.3751 9 9 7 -0.0548 0.3734 9 9 8 -1.3094 0.2566 9 11 0 -0.6458 -0.0005 9 11 1 -1.3774 -0.0448 9 11 2 -2.3345 -0.1084 9 11 3 0.2794 0.1454 9 11 4 3.3341 0.0769 9 11 5 0.4569 -0.2164 9 11 6 -1.1671 0.1175 9 13 0 1.4637 0.1219 9 13 1 0.6962 0.1243 9 13 2 1.4167 -0.0232 9 13 3 0.6019 0.0410 10 0 0 -7.9725 -0.3881 10 0 2 -2.5205 0.7302 10 0 4 2.0921 -1.0043 10 0 6 -4.5564 1.1454 10 0 8 5.8588 -0.9222 10 0 10 -0.4678 0.3848 10 2 0 5.8384 -0.1286 10 2 1 1.5063 0.7511 10 2 2 1.5156 0.0023 10 2 3 1.6443 -1.0617 10 2 4 -0.9574 0.1138 10 2 5 -1.2888 1.2093 10 2 6 3.3130 -0.1707 10 2 7 3.0518 -1.1370 10 2 8 -4.4705 0.1254 10 2 9 -1.4169 0.7906 10 2 10 0.2700 -0.0310 10 4 0 -0.0522 0.3323 10 4 1 -2.9071 -0.2425 10 4 2 -1.1588 -0.4352 10 4 3 -0.7287 0.4107 10 4 4 0.1310 0.4730 10 4 5 0.7869 -0.4833 10 4 6 -1.1795 -0.5228 10 4 7 -3.7741 0.5022 10 4 8 1.6049 0.4834 10 4 9 1.3799 -0.4581 10 4 10 0.1521 -0.3255 10 6 0 -5.5894 -0.0660 10 6 1 1.4633 -0.0907 10 6 2 2.6628 0.0713 10 6 3 0.4900 0.1395 10 6 4 -1.0057 -0.0672 10 6 5 -0.2879 -0.2455 10 6 6 -0.1755 0.2210 10 6 7 2.3576 0.2432 10 6 8 0.2672 -0.4017 10 6 9 -0.0003 -0.0563 10 8 0 6.4713 -0.0115 10 8 1 1.9591 -0.1361 10 8 2 -2.5746 0.2072 10 8 3 -1.8471 0.1276 10 8 4 0.8690 -0.4094 10 8 5 0.1460 0.0898 10 8 6 0.7777 0.3675 10 8 7 -0.3068 -0.3182 10 8 8 -0.1038 -0.0607 10 10 0 -3.5755 -0.1513 10 10 1 -3.3431 0.1738 10 10 2 0.6347 0.0713 10 10 3 1.7634 -0.3449 10 10 4 0.1000 0.1692 10 10 5 0.8015 0.3023 10 10 6 -0.2178 -0.3816 10 12 0 1.1152 0.0338 10 12 1 2.3013 0.0356 10 12 2 0.3204 -0.1151 10 12 3 -0.4120 0.0413 10 12 4 0.1255 0.0913 10 14 0 -0.6377 -0.0004 11 1 0 -1.2721 1.0252 11 1 1 5.2973 -0.0268 11 1 2 0.9932 -1.0456 11 1 3 -2.1801 0.3302 11 1 4 -0.2430 0.9117 11 1 5 3.4315 -0.3614 11 1 6 0.2373 -0.5557 11 1 7 -0.3178 0.1087 11 1 8 1.0666 0.0904 11 1 9 -3.6849 0.1319 11 3 0 3.2562 -0.4531 11 3 1 -3.0713 -0.4819 11 3 2 -2.7842 0.6610 11 3 3 1.7644 0.2867 11 3 4 1.7260 -0.7120 11 3 5 -3.1028 -0.1739 11 3 6 -1.7039 0.5298 11 3 7 0.8743 0.0742 11 3 8 -1.8001 -0.2302 11 3 9 1.7861 0.0331 11 5 0 -3.5013 -0.1665 11 5 1 -0.2629 0.2981 11 5 2 3.1213 -0.0412 11 5 3 0.5108 -0.3542 11 5 4 -2.8166 0.2043 11 5 5 0.1578 0.4301 11 5 6 2.6010 -0.3244 11 5 7 0.1831 -0.3601 11 5 8 1.4336 0.3787 11 5 9 -0.6895 0.2063 11 7 0 1.7431 0.1210 11 7 1 2.4225 0.2193 11 7 2 -1.0194 -0.1317 11 7 3 -2.7691 -0.0034 11 7 4 0.6168 0.1771 11 7 5 2.6027 -0.3515 11 7 6 -0.4617 -0.0746 11 7 7 -1.0067 0.5622 11 7 8 -1.7098 -0.1115 11 9 0 0.0831 0.2418 11 9 1 -1.9405 -0.3088 11 9 2 -1.6146 -0.1366 11 9 3 2.1176 0.3035 11 9 4 2.4975 -0.1684 11 9 5 -1.6252 -0.0368 11 9 6 -1.6980 0.3281 11 11 0 -0.0132 -0.1658 11 11 1 0.3162 0.0433 11 11 2 2.1754 0.2858 11 11 3 0.1677 -0.2228 11 11 4 -2.7776 -0.1432 11 13 0 -0.7710 -0.0409 11 13 1 0.1320 -0.0313 12 0 0 4.4391 0.0535 12 0 2 -0.1763 0.0275 12 0 4 0.0882 0.3151 12 0 6 3.9179 -0.7338 12 0 8 -3.6436 0.7482 12 2 0 -3.2324 -0.2320 12 2 1 -1.2618 0.1646 12 2 2 0.7206 0.0495 12 2 3 -0.0166 0.1317 12 2 4 -0.6492 -0.0771 12 2 5 0.8052 -0.5700 12 2 6 -3.0944 0.1177 12 2 7 -2.0133 0.7928 12 2 8 2.9738 -0.0353 12 2 9 0.4346 -0.6392 12 4 0 -0.3994 0.1454 12 4 1 2.8025 -0.0711 12 4 2 -0.2112 -0.0389 12 4 3 -1.4652 0.0283 12 4 4 0.5070 -0.0925 12 4 5 -0.4681 0.1410 12 4 6 1.6135 0.2702 12 4 7 2.7091 -0.2221 12 4 8 -1.5126 -0.3537 12 6 0 4.4665 -0.0315 12 6 1 -2.0862 0.0204 12 6 2 -2.1911 0.1953 12 6 3 1.4940 -0.1371 12 6 4 1.0299 -0.2040 12 6 5 0.3296 0.2427 12 6 6 -0.5297 0.0290 12 6 7 -2.0230 -0.2767 12 8 0 -5.3843 -0.1050 12 8 1 -0.9680 0.1425 12 8 2 2.9604 -0.2159 12 8 3 0.6479 -0.1575 12 8 4 -1.3576 0.4494 12 8 5 -0.5975 -0.0427 12 8 6 -0.0551 -0.4096 12 10 0 2.9126 0.2045 12 10 1 2.7725 -0.0814 12 10 2 -1.0621 -0.0848 12 10 3 -1.6760 0.3000 12 10 4 0.2789 -0.1898 12 12 0 -0.4381 -0.0309 12 12 1 -1.8387 -0.1291 12 12 2 -0.5888 0.1244 13 1 0 0.2211 -0.5776 13 1 1 -2.1992 0.0289 13 1 2 -0.2848 0.9923 13 1 3 2.4079 -0.5124 13 1 4 0.2821 -1.2200 13 1 5 -3.7780 0.6382 13 1 6 -0.0086 1.0097 13 1 7 0.0639 -0.3662 13 1 8 -0.6892 -0.5312 13 3 0 -0.8631 0.1419 13 3 1 1.5826 0.2853 13 3 2 1.2121 -0.6113 13 3 3 -2.3943 -0.2282 13 3 4 -1.8154 0.9134 13 3 5 3.6887 0.2326 13 3 6 1.0019 -0.7725 13 3 7 -0.6855 -0.2113 13 3 8 1.2086 0.4451 13 5 0 1.1728 0.1761 13 5 1 -0.0964 -0.0364 13 5 2 -1.8314 0.0482 13 5 3 0.6232 0.2647 13 5 4 3.1907 -0.2206 13 5 5 -1.3075 -0.4237 13 5 6 -1.9451 0.2368 13 5 7 0.1422 0.3875 13 7 0 -0.2699 0.0237 13 7 1 -1.1940 -0.3636 13 7 2 0.7039 0.0397 13 7 3 1.5831 0.0994 13 7 4 -1.6083 -0.1230 13 7 5 -1.3035 0.1991 13 7 6 0.6161 0.1001 13 9 0 -0.7968 -0.3348 13 9 1 0.9132 0.3317 13 9 2 1.1654 0.1971 13 9 3 -1.4009 -0.3049 13 9 4 -1.1499 0.0980 13 11 0 0.5753 0.2081 13 11 1 0.1453 -0.0615 13 11 2 -1.5484 -0.2758 14 0 0 -3.9321 0.3404 14 0 2 2.7573 -0.7706 14 0 4 -1.1530 0.4765 14 0 6 -2.3883 0.0623 14 2 0 3.0037 0.3727 14 2 1 1.6556 -0.9108 14 2 2 -2.8546 -0.0463 14 2 3 -0.7351 0.7304 14 2 4 1.4225 0.0175 14 2 5 -0.4339 -0.1822 14 2 6 2.1073 -0.0308 14 2 7 0.6449 -0.1818 14 4 0 -0.2801 -0.3963 14 4 1 -3.2700 0.3253 14 4 2 1.7180 0.3747 14 4 3 2.2895 -0.3577 14 4 4 -1.0059 -0.2309 14 4 5 0.2806 0.1503 14 4 6 -1.5254 0.0196 14 6 0 -2.9041 0.0327 14 6 1 2.8731 -0.0095 14 6 2 1.0096 -0.2925 14 6 3 -2.3325 0.0975 14 6 4 -0.4926 0.2860 14 6 5 -0.3546 -0.1441 14 8 0 3.9245 0.1761 14 8 1 -0.2174 -0.0676 14 8 2 -2.2798 0.1473 14 8 3 0.2560 0.0999 14 8 4 1.0509 -0.2894 14 10 0 -2.0831 -0.1989 14 10 1 -1.7179 0.0046 14 10 2 0.8380 0.0663 15 1 0 0.6357 -0.2019 15 1 1 -0.0028 -0.0280 15 1 2 -0.1251 -0.4248 15 1 3 -1.9864 0.4382 15 1 4 0.0256 0.8776 15 1 5 2.4592 -0.5405 15 1 6 -0.3751 -0.8257 15 3 0 -1.0177 0.2316 15 3 1 -0.4194 0.0938 15 3 2 -0.2628 0.2745 15 3 3 2.3769 0.0247 15 3 4 0.9878 -0.6133 15 3 5 -3.0535 -0.1608 15 3 6 0.0619 0.4774 15 5 0 0.5253 -0.1045 15 5 1 0.1205 -0.2577 15 5 2 1.0130 -0.0577 15 5 3 -1.3077 -0.0249 15 5 4 -2.4431 0.1231 15 5 5 1.8784 0.1677 15 7 0 -0.6833 -0.1293 15 7 1 0.6088 0.3604 15 7 2 -0.5951 0.0638 15 7 4 1.7798 0.0236 15 9 0 1.1870 0.2748 15 9 1 -0.5100 -0.2446 15 9 2 -0.5588 -0.1327 16 0 0 3.7010 -0.6114 16 0 2 -3.4007 1.1069 16 0 4 1.1429 -0.8854 16 2 0 -2.9855 -0.2346 16 2 1 -1.4729 1.1157 16 2 2 3.4247 -0.0082 16 2 3 0.4930 -1.0173 16 2 4 -1.3717 0.0243 16 2 5 0.1799 0.5312 16 4 0 1.0751 0.3193 16 4 1 2.7973 -0.3834 16 4 2 -2.5526 -0.3920 16 4 3 -1.6910 0.3634 16 4 4 1.2144 0.2936 16 6 0 1.1539 0.0536 16 6 1 -2.7571 0.0542 16 6 2 0.4207 0.1571 16 6 3 2.0118 -0.0335 16 8 0 -2.1631 -0.1638 16 8 1 1.0003 -0.0476 16 8 2 0.9233 -0.0453 17 1 0 -0.9162 0.7783 17 1 1 1.1179 0.0173 17 1 2 0.3218 -0.1660 17 1 3 0.8346 -0.2093 17 1 4 -0.4396 -0.2863 17 3 0 1.5920 -0.4146 17 3 1 -0.3388 -0.3658 17 3 2 -0.2720 0.0420 17 3 3 -1.5950 0.1394 17 5 0 -0.9846 -0.0027 17 5 1 0.1726 0.3475 17 5 2 -0.4221 0.0886 17 7 0 0.8907 0.1203 17 7 1 -0.5950 -0.1881 18 0 0 -2.5917 0.6500 18 0 2 2.1506 -0.9459 18 2 0 2.2097 -0.0206 18 2 1 0.6025 -0.8148 18 2 2 -2.4008 0.0534 18 4 0 -1.3183 -0.0695 18 4 1 -1.3459 0.2532 18 4 2 2.3946 0.1727 18 6 0 0.2243 -0.1375 19 1 0 0.6427 -0.8530 19 1 1 -1.1865 -0.0095 19 3 0 -0.9835 0.3162 0 0 0 0.0 0.0 ; _shelx_fab_checksum 15590 _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 C1 C 0.6706(4) 0.5758(4) 0.5731(5) 0.0246(14) Uani 1 1 d . . . . . C2 C 0.5905(3) 0.5915(4) 0.4865(4) 0.0209(13) Uani 1 1 d . . . . . C3 C 0.5561(3) 0.6830(4) 0.4695(4) 0.0205(13) Uani 1 1 d . . . . . H3 H 0.582622 0.734500 0.511938 0.025 Uiso 1 1 calc R . . . . C4 C 0.4824(3) 0.6995(4) 0.3900(4) 0.0182(13) Uani 1 1 d . . . . . C5 C 0.4429(3) 0.6222(4) 0.3273(4) 0.0209(13) Uani 1 1 d . . . . . H5 H 0.393096 0.631906 0.274073 0.025 Uiso 1 1 calc R . . . . C6 C 0.4783(3) 0.5308(4) 0.3448(4) 0.0201(13) Uani 1 1 d . . . . . C7 C 0.5515(3) 0.5134(4) 0.4228(4) 0.0205(13) Uani 1 1 d . . . . . H7 H 0.574493 0.451306 0.433161 0.025 Uiso 1 1 calc R . . . . C8 C 0.4486(4) 0.8007(4) 0.3686(4) 0.0198(13) Uani 1 1 d . . . . . C9 C 0.4692(3) 0.3731(4) 0.2680(4) 0.0202(13) Uani 1 1 d . . . . . C10 C 0.4390(3) 0.2851(4) 0.2848(4) 0.0189(13) Uani 1 1 d . . . . . H10 H 0.397991 0.284965 0.307492 0.023 Uiso 1 1 calc R . . . . C11 C 0.4698(3) 0.1965(4) 0.2677(4) 0.0169(12) Uani 1 1 d . . . . . C12 C 0.4290(3) 0.1048(4) 0.2810(4) 0.0186(13) Uani 1 1 d . . . . . Cd1 Cd 0.500000 1.000000 0.500000 0.0245(2) Uani 1 2 d S T P . . Cd2 Cd 0.31942(3) -0.06096(3) 0.22550(3) 0.02238(16) Uani 1 1 d . . . . . O0AA O 0.7010(2) 0.6459(3) 0.6339(3) 0.0266(10) Uani 1 1 d . . . . . O2 O 0.7068(3) 0.4964(3) 0.5829(3) 0.0393(12) Uani 1 1 d . . . . . O3 O 0.4965(2) 0.8714(3) 0.3978(3) 0.0262(10) Uani 1 1 d . . . . . O4 O 0.3737(3) 0.8091(3) 0.3217(3) 0.0309(10) Uani 1 1 d . . . . . O5 O 0.4335(2) 0.4584(3) 0.2790(3) 0.0248(10) Uani 1 1 d . . . . . O6 O 0.4032(3) 0.0462(3) 0.2068(3) 0.0317(11) Uani 1 1 d . . . . . O7 O 0.4191(3) 0.0905(3) 0.3600(3) 0.0306(10) Uani 1 1 d . . . . . O8 O 0.2560(3) -0.0160(4) 0.3295(4) 0.0534(14) Uani 1 1 d . . . . . H8A H 0.204345 -0.046052 0.312522 0.080 Uiso 1 1 d GR . . . . H8B H 0.240505 0.051516 0.324114 0.080 Uiso 1 1 d GR . . . . O9 O 0.3530(3) -0.1517(3) 0.1046(3) 0.0378(11) Uani 1 1 d . . . . . H9A H 0.348656 -0.216756 0.110801 0.057 Uiso 1 1 d GR . . . . H9B H 0.405287 -0.144897 0.116757 0.057 Uiso 1 1 d GR . . . . O10 O 0.6070(3) 1.0628(3) 0.4826(3) 0.0487(14) Uani 1 1 d . . . . . H10A H 0.598803 1.071937 0.415545 0.073 Uiso 1 1 d GR . . . . H10B H 0.656011 1.055201 0.542990 0.073 Uiso 1 1 d GR . . . . O12 O 0.7578(3) 0.8308(4) 0.6034(4) 0.0478(13) Uani 1 1 d . . . . . H12A H 0.729960 0.847550 0.542660 0.072 Uiso 1 1 d G . . . . H12B H 0.727033 0.793045 0.618383 0.072 Uiso 1 1 d G . . . . O1 O 0.2053(10) -0.1463(11) 0.4238(12) 0.060(4) Uiso 0.3333 1 d . . . . . 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 C1 0.015(3) 0.028(4) 0.032(4) 0.003(3) 0.010(3) -0.001(3) C2 0.017(3) 0.024(3) 0.021(3) 0.002(3) 0.007(3) 0.000(3) C3 0.019(3) 0.018(3) 0.024(3) -0.002(2) 0.008(3) -0.003(3) C4 0.016(3) 0.017(3) 0.023(3) 0.000(2) 0.010(3) 0.000(2) C5 0.020(3) 0.018(3) 0.020(3) 0.002(3) 0.002(3) 0.005(3) C6 0.021(3) 0.013(3) 0.026(3) -0.007(3) 0.008(3) -0.004(3) C7 0.021(3) 0.016(3) 0.025(3) 0.001(3) 0.010(3) -0.003(3) C8 0.024(4) 0.019(3) 0.018(3) -0.002(3) 0.011(3) 0.001(3) C9 0.018(3) 0.014(3) 0.026(3) -0.005(3) 0.006(3) 0.005(3) C10 0.019(3) 0.017(3) 0.021(3) 0.001(2) 0.008(3) 0.001(3) C11 0.019(3) 0.014(3) 0.015(3) 0.002(2) 0.004(2) 0.000(2) C12 0.017(3) 0.015(3) 0.022(3) 0.001(3) 0.006(3) 0.005(2) Cd1 0.0333(4) 0.0180(4) 0.0211(3) -0.0023(3) 0.0098(3) -0.0010(3) Cd2 0.0177(3) 0.0187(3) 0.0259(3) 0.00154(18) 0.0039(2) -0.00180(18) O0AA 0.020(2) 0.027(2) 0.028(2) -0.0019(19) 0.0037(19) -0.0018(19) O2 0.028(3) 0.023(3) 0.048(3) -0.001(2) -0.003(2) 0.014(2) O3 0.030(2) 0.015(2) 0.033(2) -0.0065(18) 0.012(2) -0.002(2) O4 0.026(3) 0.020(2) 0.042(3) 0.0057(19) 0.008(2) 0.0074(19) O5 0.020(2) 0.014(2) 0.036(2) -0.0053(18) 0.0062(19) 0.0025(17) O6 0.038(3) 0.022(2) 0.034(3) -0.005(2) 0.015(2) -0.013(2) O7 0.043(3) 0.027(2) 0.028(2) 0.0070(19) 0.021(2) 0.003(2) O8 0.041(3) 0.050(3) 0.076(4) -0.024(3) 0.030(3) -0.002(3) O9 0.038(3) 0.034(3) 0.051(3) -0.013(2) 0.028(2) -0.008(2) O10 0.045(3) 0.073(4) 0.028(3) -0.003(3) 0.015(2) -0.013(3) O12 0.055(3) 0.036(3) 0.053(3) 0.004(2) 0.022(3) -0.003(3) 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' O O 0.0106 0.0060 '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 C2 C1 Cd2 175.5(4) . 8_556 ? O0AA C1 C2 118.4(5) . . ? O0AA C1 Cd2 58.7(3) . 8_556 ? O2 C1 C2 120.5(5) . . ? O2 C1 Cd2 62.4(3) . 8_556 ? O2 C1 O0AA 121.1(5) . . ? C3 C2 C1 119.7(5) . . ? C3 C2 C7 120.1(5) . . ? C7 C2 C1 120.1(5) . . ? C2 C3 H3 119.6 . . ? C2 C3 C4 120.9(5) . . ? C4 C3 H3 119.6 . . ? C3 C4 C5 119.3(5) . . ? C3 C4 C8 120.1(5) . . ? C5 C4 C8 120.5(5) . . ? C4 C5 H5 120.4 . . ? C6 C5 C4 119.3(5) . . ? C6 C5 H5 120.4 . . ? C5 C6 O5 114.8(5) . . ? C7 C6 C5 122.1(5) . . ? C7 C6 O5 123.0(5) . . ? C2 C7 H7 120.9 . . ? C6 C7 C2 118.3(5) . . ? C6 C7 H7 120.9 . . ? O3 C8 C4 118.1(5) . . ? O3 C8 O4 124.4(5) . . ? O4 C8 C4 117.5(5) . . ? C10 C9 C9 119.7(3) . 2_655 ? O5 C9 C9 121.7(3) . 2_655 ? O5 C9 C10 118.4(5) . . ? C9 C10 H10 119.8 . . ? C9 C10 C11 120.4(5) . . ? C11 C10 H10 119.8 . . ? C10 C11 C12 116.4(5) . . ? C11 C11 C10 119.9(3) 2_655 . ? C11 C11 C12 123.5(3) 2_655 . ? O6 C12 C11 116.6(5) . . ? O7 C12 C11 120.7(5) . . ? O7 C12 O6 122.7(5) . . ? O3 Cd1 O3 180.0 5_676 . ? O3 Cd1 O7 90.07(14) 5_676 5_666 ? O3 Cd1 O7 89.93(14) . 5_666 ? O3 Cd1 O7 89.93(14) 5_676 1_565 ? O3 Cd1 O7 90.07(14) . 1_565 ? O7 Cd1 O7 180.0 1_565 5_666 ? O10 Cd1 O3 88.95(16) . 5_676 ? O10 Cd1 O3 91.06(16) . . ? O10 Cd1 O3 88.94(16) 5_676 . ? O10 Cd1 O3 91.05(16) 5_676 5_676 ? O10 Cd1 O7 91.81(16) . 5_666 ? O10 Cd1 O7 88.19(16) 5_676 5_666 ? O10 Cd1 O7 91.81(16) 5_676 1_565 ? O10 Cd1 O7 88.19(16) . 1_565 ? O10 Cd1 O10 180.0 . 5_676 ? O0AA Cd2 C1 27.71(16) 8_455 8_455 ? O0AA Cd2 O2 55.00(14) 8_455 8_455 ? O0AA Cd2 O9 77.20(15) 8_455 . ? O2 Cd2 C1 27.30(15) 8_455 8_455 ? O2 Cd2 O9 86.69(16) 8_455 . ? O4 Cd2 C1 119.46(17) 1_545 8_455 ? O4 Cd2 O0AA 91.85(15) 1_545 8_455 ? O4 Cd2 O2 146.71(15) 1_545 8_455 ? O4 Cd2 O8 90.81(18) 1_545 . ? O4 Cd2 O9 82.40(15) 1_545 . ? O6 Cd2 C1 117.30(17) . 8_455 ? O6 Cd2 O0AA 141.71(15) . 8_455 ? O6 Cd2 O2 92.33(16) . 8_455 ? O6 Cd2 O4 116.93(16) . 1_545 ? O6 Cd2 O8 117.01(17) . . ? O6 Cd2 O9 81.99(15) . . ? O8 Cd2 C1 87.42(18) . 8_455 ? O8 Cd2 O0AA 85.07(16) . 8_455 ? O8 Cd2 O2 89.29(18) . 8_455 ? O8 Cd2 O9 160.74(16) . . ? O9 Cd2 C1 80.41(16) . 8_455 ? C1 O0AA Cd2 93.5(3) . 8_556 ? C1 O2 Cd2 90.3(4) . 8_556 ? C8 O3 Cd1 130.2(4) . . ? C8 O4 Cd2 121.3(4) . 1_565 ? C9 O5 C6 120.8(4) . . ? C12 O6 Cd2 110.5(4) . . ? C12 O7 Cd1 127.7(4) . 1_545 ? Cd2 O8 H8A 114.4 . . ? Cd2 O8 H8B 114.1 . . ? H8A O8 H8B 99.5 . . ? Cd2 O9 H9A 112.0 . . ? Cd2 O9 H9B 111.3 . . ? H9A O9 H9B 102.2 . . ? Cd1 O10 H10A 113.1 . . ? Cd1 O10 H10B 112.4 . . ? H10A O10 H10B 131.1 . . ? H12A O12 H12B 104.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 C2 1.503(8) . ? C1 Cd2 2.718(6) 8_556 ? C1 O0AA 1.266(7) . ? C1 O2 1.247(7) . ? C2 C3 1.374(8) . ? C2 C7 1.401(8) . ? C3 H3 0.9300 . ? C3 C4 1.386(8) . ? C4 C5 1.388(8) . ? C4 C8 1.493(8) . ? C5 H5 0.9300 . ? C5 C6 1.380(8) . ? C6 C7 1.373(8) . ? C6 O5 1.386(7) . ? C7 H7 0.9300 . ? C8 O3 1.253(7) . ? C8 O4 1.256(7) . ? C9 C9 1.413(11) 2_655 ? C9 C10 1.384(8) . ? C9 O5 1.373(6) . ? C10 H10 0.9300 . ? C10 C11 1.397(7) . ? C11 C11 1.390(11) 2_655 ? C11 C12 1.506(8) . ? C12 O6 1.268(7) . ? C12 O7 1.245(7) . ? Cd1 O3 2.282(4) 5_676 ? Cd1 O3 2.282(4) . ? Cd1 O7 2.321(4) 1_565 ? Cd1 O7 2.321(4) 5_666 ? Cd1 O10 2.232(5) . ? Cd1 O10 2.232(5) 5_676 ? Cd2 O0AA 2.328(4) 8_455 ? Cd2 O2 2.410(4) 8_455 ? Cd2 O4 2.225(4) 1_545 ? Cd2 O6 2.207(4) . ? Cd2 O8 2.322(5) . ? Cd2 O9 2.419(4) . ? O8 H8A 0.9608 . ? O8 H8B 0.9586 . ? O9 H9A 0.9000 . ? O9 H9B 0.8987 . ? O10 H10A 0.9310 . ? O10 H10B 0.9680 . ? O12 H12A 0.8499 . ? O12 H12B 0.8511 . ? 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 C1 C2 C3 C4 179.8(5) . . . . ? C1 C2 C7 C6 179.8(5) . . . . ? C2 C1 O0AA Cd2 -176.0(5) . . . 8_556 ? C2 C1 O2 Cd2 176.0(5) . . . 8_556 ? C2 C3 C4 C5 0.4(8) . . . . ? C2 C3 C4 C8 -175.9(5) . . . . ? C3 C2 C7 C6 -0.7(8) . . . . ? C3 C4 C5 C6 -0.7(8) . . . . ? C3 C4 C8 O3 24.1(8) . . . . ? C3 C4 C8 O4 -156.4(5) . . . . ? C4 C5 C6 C7 0.3(9) . . . . ? C4 C5 C6 O5 179.1(5) . . . . ? C4 C8 O3 Cd1 -123.6(5) . . . . ? C4 C8 O4 Cd2 -151.9(4) . . . 1_565 ? C5 C4 C8 O3 -152.1(5) . . . . ? C5 C4 C8 O4 27.4(8) . . . . ? C5 C6 C7 C2 0.4(9) . . . . ? C5 C6 O5 C9 161.1(5) . . . . ? C7 C2 C3 C4 0.4(9) . . . . ? C7 C6 O5 C9 -20.1(8) . . . . ? C8 C4 C5 C6 175.6(5) . . . . ? C9 C9 C10 C11 1.0(10) 2_655 . . . ? C9 C9 O5 C6 -61.8(9) 2_655 . . . ? C9 C10 C11 C11 -1.0(9) . . . 2_655 ? C9 C10 C11 C12 -175.8(5) . . . . ? C10 C9 O5 C6 123.7(6) . . . . ? C10 C11 C12 O6 125.2(6) . . . . ? C10 C11 C12 O7 -52.3(7) . . . . ? C11 C11 C12 O6 -49.4(9) 2_655 . . . ? C11 C11 C12 O7 133.1(7) 2_655 . . . ? C11 C12 O6 Cd2 -165.2(4) . . . . ? C11 C12 O7 Cd1 -96.1(5) . . . 1_545 ? O0AA C1 C2 C3 6.3(8) . . . . ? O0AA C1 C2 C7 -174.3(5) . . . . ? O0AA C1 O2 Cd2 -2.2(6) . . . 8_556 ? O2 C1 C2 C3 -172.0(6) . . . . ? O2 C1 C2 C7 7.4(9) . . . . ? O2 C1 O0AA Cd2 2.3(6) . . . 8_556 ? O3 C8 O4 Cd2 27.5(8) . . . 1_565 ? O4 C8 O3 Cd1 56.9(8) . . . . ? O5 C6 C7 C2 -178.3(5) . . . . ? O5 C9 C10 C11 175.6(5) . . . . ? O6 C12 O7 Cd1 86.6(7) . . . 1_545 ? O7 C12 O6 Cd2 12.2(7) . . . . ?