#------------------------------------------------------------------------------ #$Date: 2021-10-14 12:15:25 +0300 (Thu, 14 Oct 2021) $ #$Revision: 269947 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564919.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_1564919 loop_ _publ_author_name 'Li, Zhong-Yi' 'Zhou, Xue-Qing' 'Zhang, Rong-Rong' 'Zhang, Xiang-Fei' 'Wu, Dong-Qing' 'Zhai, Bin' _publ_section_title ; A new approach to prepare the Mn(II)-based magnetic refrigerant through incorporating diamagnetic Cd(II) ion ; _journal_name_full 'Inorganica Chimica Acta' _journal_page_first 119527 _journal_paper_doi 10.1016/j.ica.2020.119527 _journal_volume 506 _journal_year 2020 _chemical_formula_sum 'C10 H24 Cd Mn O16' _chemical_formula_weight 567.63 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2ybc' _space_group_name_H-M_alt 'P 1 21/c 1' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 90 _cell_angle_beta 106.545(2) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 9.8757(5) _cell_length_b 17.9045(9) _cell_length_c 11.8419(5) _cell_measurement_reflns_used 9958 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 27.52 _cell_measurement_theta_min 2.90 _cell_volume 2007.18(17) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker APEX2' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2018/3 (Sheldrick, 2018)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.994 _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 0.0317 _diffrn_reflns_av_unetI/netI 0.0174 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.994 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 35845 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.546 _diffrn_reflns_theta_min 2.898 _exptl_absorpt_coefficient_mu 1.764 _exptl_absorpt_correction_T_max 0.7456 _exptl_absorpt_correction_T_min 0.5717 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick,1996)' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.878 _exptl_crystal_description block _exptl_crystal_F_000 1140 _exptl_crystal_size_max 0.392 _exptl_crystal_size_mid 0.143 _exptl_crystal_size_min 0.092 _refine_diff_density_max 0.635 _refine_diff_density_min -0.738 _refine_diff_density_rms 0.080 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 301 _refine_ls_number_reflns 4598 _refine_ls_number_restraints 16 _refine_ls_restrained_S_all 1.073 _refine_ls_R_factor_all 0.0305 _refine_ls_R_factor_gt 0.0233 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0239P)^2^+2.0336P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0540 _refine_ls_wR_factor_ref 0.0571 _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 4014 _reflns_number_total 4598 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file ICA-2020-506-119527.cif _cod_data_source_block 1 _cod_original_sg_symbol_H-M 'P 21/c' _cod_database_code 1564919 _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_min 0.545 _shelx_estimated_absorpt_t_max 0.855 _shelx_res_file ; TITL 1_a.res in P2(1)/c 1.res created by SHELXL-2018/3 at 10:57:06 on 28-Oct-2019 CELL 0.71073 9.8757 17.9045 11.8419 90.000 106.545 90.000 ZERR 4.00 0.0005 0.0009 0.0005 0.000 0.002 0.000 LATT 1 SYMM -x, y+1/2, -z+1/2 SFAC C H O MN CD UNIT 40 96 64 4 4 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP 22.960 SIZE 0.092 0.143 0.392 L.S. 10 acta omit -1 3 3 dfix 0.85 o9 h9c o9 h9d o10 h10a o10 h10b o11 h11a o11 h11b dfix 0.85 o12 h12a o12 h12b o13 h13a o13 h13b o14 h14a o14 h14b dfix 0.85 o15 h15a o15 h15b o16 h16a o16 h16b FMAP 2 PLAN -20 0 0.00 BOND $H WGHT 0.023900 2.033600 FVAR 0.41006 CD1 5 0.727436 0.532994 0.262985 11.00000 0.02757 0.02073 = 0.02027 0.00015 0.00455 -0.00094 C1 1 0.459274 0.587874 0.173471 11.00000 0.02809 0.03123 = 0.01887 0.00008 0.00725 -0.00162 O1 3 0.553782 0.633818 0.229833 11.00000 0.03361 0.03693 = 0.02634 -0.00325 0.00451 -0.00796 MN1 4 0.714797 0.658391 0.596117 11.00000 0.02797 0.01613 = 0.01932 -0.00266 0.00695 0.00070 O2 3 0.486550 0.520661 0.167214 11.00000 0.03266 0.03122 = 0.05748 -0.00809 -0.00080 0.00545 C2 1 0.313213 0.613683 0.113085 11.00000 0.02918 0.03393 = 0.02092 -0.00440 0.00700 0.00379 O4 3 0.262519 0.567131 -0.129462 11.00000 0.03989 0.03199 = 0.02141 0.00041 0.00708 -0.00110 C4 1 0.240923 0.522087 -0.054600 11.00000 0.02182 0.03343 = 0.02031 -0.00251 0.00291 -0.00207 O6 3 1.097721 0.377541 0.674624 11.00000 0.02857 0.03198 = 0.02820 -0.00190 0.00494 0.00413 C6 1 0.991608 0.420851 0.665724 11.00000 0.02482 0.03039 = 0.01965 0.00098 0.00551 0.00073 O5 3 1.009012 0.489394 0.682253 11.00000 0.02889 0.02991 = 0.05232 -0.00594 0.00546 -0.00089 C5 1 0.280439 0.684611 0.109842 11.00000 0.05364 0.04024 = 0.05821 -0.00881 0.00167 0.01404 AFIX 93 H5A 2 0.348750 0.719648 0.145538 11.00000 -1.20000 H5B 2 0.188832 0.699990 0.071840 11.00000 -1.20000 AFIX 0 O10 3 0.564889 0.705363 0.440781 11.00000 0.04661 0.02829 = 0.02778 -0.00065 0.00336 0.00661 H10B 2 0.555678 0.686105 0.373776 11.00000 -1.20000 H10A 2 0.555515 0.752305 0.432099 11.00000 -1.20000 C10 1 0.711714 0.488996 0.496432 11.00000 0.02406 0.02268 = 0.02062 -0.00031 0.00412 -0.00276 C9 1 0.724806 0.444610 0.608476 11.00000 0.02630 0.03057 = 0.02321 0.00166 0.00941 -0.00115 AFIX 23 H9A 2 0.739635 0.478836 0.674378 11.00000 -1.20000 H9B 2 0.637141 0.418054 0.601295 11.00000 -1.20000 AFIX 0 O9 3 0.893605 0.694231 0.529195 11.00000 0.03426 0.03365 = 0.03176 -0.00334 0.01202 0.00338 H9D 2 0.900212 0.672873 0.466874 11.00000 -1.20000 H9C 2 0.974216 0.687353 0.577580 11.00000 -1.20000 C8 1 0.826369 0.316070 0.630513 11.00000 0.03916 0.03122 = 0.06380 0.00726 0.01359 -0.00226 AFIX 93 H8A 2 0.904085 0.284298 0.648598 11.00000 -1.20000 H8B 2 0.735487 0.296374 0.610433 11.00000 -1.20000 AFIX 0 O8 3 0.696114 0.557986 0.492566 11.00000 0.06088 0.02116 = 0.02997 -0.00238 0.00509 0.00385 O12 3 0.871631 0.611745 0.744176 11.00000 0.06052 0.04541 = 0.02794 0.00064 0.00761 0.02394 H12B 2 0.887944 0.623810 0.815601 11.00000 -1.20000 H12A 2 0.924552 0.577261 0.735260 11.00000 -1.20000 O11 3 0.543950 0.635778 0.675280 11.00000 0.05131 0.07435 = 0.03613 -0.01246 0.02077 -0.02972 H11B 2 0.471540 0.610339 0.649121 11.00000 -1.20000 H11A 2 0.548935 0.635832 0.747417 11.00000 -1.20000 O13 3 0.734325 0.766498 0.681692 11.00000 0.03394 0.03346 = 0.06644 -0.02830 0.00779 -0.00051 H13B 2 0.661708 0.791006 0.685857 11.00000 -1.20000 H13A 2 0.803156 0.793021 0.719858 11.00000 -1.20000 O15 3 0.892201 0.650707 0.964904 11.00000 0.07215 0.03810 = 0.04650 -0.00301 0.03212 -0.00191 H15B 2 0.848409 0.623609 1.004594 11.00000 -1.20000 H15A 2 0.878069 0.693950 0.984451 11.00000 -1.20000 O14 3 0.529848 0.641737 0.909936 11.00000 0.04274 0.03204 = 0.04436 0.00075 0.01159 -0.00687 H14B 2 0.594572 0.614270 0.949038 11.00000 -1.20000 H14A 2 0.446912 0.626330 0.904587 11.00000 -1.20000 O16 3 1.150912 0.666802 0.675502 11.00000 0.04725 0.03403 = 0.04732 0.00711 0.01511 0.00931 H16B 2 1.190583 0.639586 0.634931 11.00000 -1.20000 H16A 2 1.160411 0.644291 0.739402 11.00000 -1.20000 O3 3 0.240045 0.452376 -0.070624 11.00000 0.04937 0.02903 = 0.02923 -0.00389 0.01241 -0.00820 C3 1 0.211162 0.553111 0.055195 11.00000 0.02775 0.04143 = 0.02460 -0.00508 0.00894 -0.00004 AFIX 23 H3A 2 0.115881 0.573005 0.034312 11.00000 -1.20000 H3B 2 0.216356 0.512829 0.111045 11.00000 -1.20000 AFIX 0 O7 3 0.713814 0.452142 0.406063 11.00000 0.05031 0.02628 = 0.02133 -0.00108 0.01350 0.00339 C7 1 0.845079 0.389206 0.633347 11.00000 0.02755 0.02880 = 0.02117 0.00257 0.00768 -0.00118 REM REM {'O003': 'AtomInfo(hybridisation=3)', REM 'C00Q': 'AtomInfo(hybridisation=3)', REM 'O004': 'AtomInfo(hybridisation=3)', REM 'O007': 'AtomInfo(hybridisation=3)', REM 'O006': 'AtomInfo(hybridisation=3)', REM 'O009': 'AtomInfo(hybridisation=3)', REM 'C00E': 'AtomInfo(hybridisation=3)', REM 'C00G': 'AtomInfo(hybridisation=3)', REM 'C00A': 'AtomInfo(hybridisation=3)', 'MN02': 'AtomInfo()', REM 'C00M': 'AtomInfo(hybridisation=3)', REM 'C00L': 'AtomInfo(hybridisation=3)', REM 'C00O': 'AtomInfo(hybridisation=3)', REM 'C00N': 'AtomInfo(hybridisation=3)', REM 'C00H': 'AtomInfo(hybridisation=3)', REM 'C00K': 'AtomInfo(hybridisation=3)', REM 'C00P': 'AtomInfo(hybridisation=3)', 'CD01': 'AtomInfo()', REM 'C00J': 'AtomInfo(hybridisation=3)', REM 'C005': 'AtomInfo(hybridisation=3)', REM 'O00S': 'AtomInfo(hybridisation=3)', REM 'O00R': 'AtomInfo(hybridisation=3)', REM 'C008': 'AtomInfo(hybridisation=3)', REM 'O00C': 'AtomInfo(hybridisation=3)', REM 'O00B': 'AtomInfo(hybridisation=3)', REM 'O00D': 'AtomInfo(hybridisation=3)', REM 'O00F': 'AtomInfo(hybridisation=3)', REM 'O00I': 'AtomInfo(hybridisation=3)'} REM HKLF 4 1 1 0 0 0 1 0 0 0 1 REM 1_a.res in P2(1)/c REM wR2 = 0.0571, GooF = S = 1.074, Restrained GooF = 1.073 for all data REM R1 = 0.0233 for 4014 Fo > 4sig(Fo) and 0.0305 for all 4598 data REM 301 parameters refined using 16 restraints END WGHT 0.0239 2.0207 REM Highest difference peak 0.635, deepest hole -0.738, 1-sigma level 0.080 Q1 1 0.7541 0.6622 0.5884 11.00000 0.05 0.63 Q2 1 0.6847 0.6740 0.5975 11.00000 0.05 0.63 Q3 1 0.6922 0.6675 0.6251 11.00000 0.05 0.59 Q4 1 0.7950 0.4655 0.4262 11.00000 0.05 0.40 Q5 1 0.7955 0.6532 0.9256 11.00000 0.05 0.37 Q6 1 0.3802 0.6034 0.1377 11.00000 0.05 0.37 Q7 1 0.6594 0.7130 0.5059 11.00000 0.05 0.32 Q8 1 0.6193 0.4575 0.5758 11.00000 0.05 0.31 Q9 1 0.7214 0.4697 0.3363 11.00000 0.05 0.30 Q10 1 0.7024 0.7178 0.6820 11.00000 0.05 0.29 Q11 1 0.7405 0.5882 0.1764 11.00000 0.05 0.27 Q12 1 0.9808 0.4887 0.7413 11.00000 0.05 0.25 Q13 1 0.9177 0.4091 0.6429 11.00000 0.05 0.25 Q14 1 0.7818 0.7084 0.8956 11.00000 0.05 0.25 Q15 1 0.0989 0.5474 0.0767 11.00000 0.05 0.25 Q16 1 0.6231 0.5833 0.5462 11.00000 0.05 0.25 Q17 1 0.6453 0.5507 0.5190 11.00000 0.05 0.24 Q18 1 0.8164 0.6297 0.7047 11.00000 0.05 0.24 Q19 1 0.2197 0.5383 0.0006 11.00000 0.05 0.23 Q20 1 0.4800 0.2269 0.7768 11.00000 0.05 0.23 ; _shelx_res_checksum 74021 _shelx_hkl_file ; -3 0 0 87.69 4.10 3 0 0 79.19 4.30 -3 0 0 81.09 3.70 -4 0 0 9999.00 210.18 -5 0 0 8022.10 168.88 -5 0 0 7988.10 168.78 -6 0 0 1667.93 36.90 6 0 0 1700.23 37.70 -6 0 0 1671.13 37.40 -6 0 0 1686.43 37.50 6 0 0 1712.83 37.00 7 0 0 5388.46 114.09 -7 0 0 5422.46 115.09 7 0 0 5406.26 115.09 -7 0 0 5344.87 114.89 -8 0 0 282.97 11.00 8 0 0 315.37 11.80 -8 0 0 297.27 10.80 -9 0 0 767.82 21.90 9 0 0 809.22 21.40 -9 0 0 788.92 20.80 -10 0 0 17.70 5.90 10 0 0 4.30 6.30 -10 0 0 7.60 6.10 11 0 0 969.80 26.20 -11 0 0 985.40 25.90 -11 0 0 980.90 26.40 -12 0 0 37.20 8.70 12 0 0 40.40 9.00 2 -1 0 334.17 8.10 -2 -1 0 346.07 8.40 2 -1 0 341.17 7.90 -2 1 0 337.47 7.90 2 1 0 340.37 8.30 -2 1 0 328.17 8.00 3 -1 0 283.17 7.50 3 -1 0 294.27 7.50 -3 -1 0 293.67 7.70 3 -1 0 321.07 10.80 -3 1 0 278.67 7.50 3 1 0 296.67 8.10 -3 1 0 279.97 7.40 4 -1 0 435.36 12.80 4 -1 0 415.86 10.50 4 -1 0 409.36 10.30 -4 -1 0 409.96 10.50 -4 -1 0 398.36 10.50 -4 1 0 415.46 10.10 4 1 0 410.96 10.90 -4 1 0 418.26 12.40 -4 1 0 404.06 10.50 5 -1 0 1563.64 34.60 5 -1 0 1625.54 35.80 -5 -1 0 1539.65 34.70 -5 -1 0 1554.74 34.70 -5 1 0 1594.24 35.40 5 1 0 1575.64 34.90 -5 1 0 1567.44 34.50 -5 1 0 1563.14 34.70 6 -1 0 1685.73 37.40 6 -1 0 1733.03 37.90 -6 -1 0 1659.83 37.30 -6 -1 0 1657.23 37.20 6 1 0 1691.43 37.70 -6 1 0 1684.23 37.20 -6 1 0 1669.43 37.40 -6 1 0 1673.53 37.70 7 -1 0 216.08 8.90 -7 -1 0 215.08 8.40 7 -1 0 188.88 9.50 -7 -1 0 189.18 9.20 -7 1 0 226.88 9.00 7 1 0 191.98 10.10 -7 1 0 151.68 15.20 -7 1 0 183.88 8.50 -8 -1 0 12.50 5.00 8 -1 0 23.80 5.50 8 -1 0 19.80 3.90 -8 -1 0 13.20 5.10 8 1 0 18.80 5.20 -8 1 0 9.60 4.90 -8 1 0 19.00 4.70 -8 1 0 12.10 4.10 -9 -1 0 2.60 4.50 9 -1 0 8.70 3.20 -9 -1 0 12.70 6.60 -9 1 0 6.60 5.20 9 1 0 15.80 6.10 -9 1 0 8.30 5.00 10 -1 0 61.19 7.10 -10 -1 0 51.99 6.00 -10 -1 0 49.40 6.60 -10 1 0 52.49 6.80 -10 1 0 45.80 6.10 10 1 0 52.89 6.40 -11 -1 0 46.00 7.60 -11 -1 0 42.80 7.80 11 -1 0 34.90 8.10 11 1 0 36.70 8.00 -11 1 0 44.10 8.10 12 -1 0 75.19 9.40 -12 1 0 56.79 12.60 12 1 0 74.29 9.80 -1 -2 0 64.79 2.60 -1 -2 0 74.39 3.20 1 -2 0 73.09 2.20 -1 2 0 72.29 3.10 1 2 0 89.89 5.40 -1 2 0 73.19 2.20 1 2 0 73.79 3.00 2 -2 0 4097.39 90.99 2 -2 0 4385.86 89.39 3 -2 0 1725.43 36.60 3 -2 0 1588.64 39.10 3 -2 0 1727.63 36.90 -3 -2 0 1726.13 37.00 -3 2 0 1746.83 36.90 -3 2 0 1725.43 36.60 3 2 0 1710.63 37.10 -3 2 0 1754.92 39.10 -4 -2 0 6066.69 128.49 4 -2 0 6083.99 128.39 4 2 0 6166.88 128.49 -4 2 0 6009.10 128.29 -4 2 0 6065.49 128.09 5 -2 0 402.26 10.60 5 -2 0 403.96 10.60 5 -2 0 419.46 14.20 -5 -2 0 385.66 10.70 -5 -2 0 396.16 11.10 -5 2 0 408.16 13.70 -5 2 0 405.16 10.40 -5 2 0 388.86 10.50 5 2 0 388.56 11.50 6 -2 0 272.87 9.10 -6 -2 0 268.97 9.20 -6 -2 0 261.37 9.50 6 -2 0 303.57 12.00 -6 2 0 265.17 8.80 -6 2 0 257.67 11.80 -6 2 0 263.97 8.60 6 2 0 281.87 10.20 -7 -2 0 413.96 12.70 7 -2 0 455.85 14.00 -7 -2 0 407.06 12.90 7 -2 0 449.86 13.20 -7 2 0 418.36 12.30 -7 2 0 405.96 14.00 7 2 0 421.26 13.80 -7 2 0 420.86 12.10 8 -2 0 434.26 13.20 8 -2 0 436.76 13.30 -8 -2 0 408.26 13.10 -8 -2 0 421.86 13.40 -8 2 0 405.56 13.70 -8 2 0 400.06 13.20 8 2 0 439.56 14.40 -8 2 0 420.36 12.50 -9 -2 0 293.37 11.80 9 -2 0 312.47 10.70 -9 -2 0 315.07 11.90 9 -2 0 334.27 12.80 9 2 0 305.37 12.80 -9 2 0 321.97 11.10 -9 2 0 300.97 11.30 -9 2 0 309.17 11.60 10 -2 0 4.50 9.10 -10 -2 0 0.80 6.30 -10 -2 0 4.00 6.00 -10 2 0 0.00 5.30 -10 2 0 -0.10 6.10 10 2 0 -6.80 6.50 11 -2 0 157.48 11.70 -11 -2 0 175.38 12.40 -11 -2 0 170.58 11.10 -11 2 0 176.38 12.40 11 2 0 162.78 13.20 -11 2 0 193.48 15.30 12 -2 0 3.30 8.70 -12 -2 0 10.00 7.80 12 2 0 -3.80 9.00 -12 2 0 10.20 7.40 -12 2 0 -7.00 7.30 0 3 0 9.40 4.80 -1 -3 0 378.56 10.20 -1 -3 0 319.57 7.80 -1 -3 0 322.37 8.00 1 -3 0 328.67 7.50 1 -3 0 329.27 8.00 1 3 0 377.16 11.10 1 3 0 323.87 7.90 1 3 0 341.17 8.20 -1 3 0 329.87 7.90 2 -3 0 11.80 2.20 2 -3 0 14.50 1.60 -2 -3 0 20.70 2.70 -2 -3 0 10.60 1.90 -2 3 0 13.30 2.00 -2 3 0 14.50 1.50 2 3 0 15.40 2.70 -3 -3 0 31.70 3.20 -3 -3 0 27.80 3.30 3 -3 0 29.80 2.60 3 -3 0 24.40 3.20 3 3 0 29.80 3.00 -3 3 0 28.40 7.10 -3 3 0 23.20 2.60 -3 3 0 32.30 2.80 4 -3 0 272.17 8.10 4 -3 0 278.27 7.50 -4 -3 0 274.77 8.30 4 -3 0 299.07 13.50 -4 3 0 298.57 12.80 4 3 0 284.07 8.50 -4 3 0 276.87 7.50 -4 3 0 283.47 7.90 5 -3 0 123.09 11.40 5 -3 0 94.59 5.20 5 -3 0 106.59 5.10 -5 -3 0 96.29 5.80 -5 3 0 101.19 5.00 -5 3 0 91.69 11.00 5 3 0 104.19 6.30 -5 3 0 99.09 5.20 6 -3 0 358.26 10.30 6 -3 0 353.86 10.70 -6 -3 0 332.27 10.70 6 -3 0 394.66 14.80 -6 -3 0 327.67 10.60 -6 3 0 344.37 10.70 -6 3 0 344.67 14.90 6 3 0 355.16 11.80 -6 3 0 350.76 9.90 -7 -3 0 93.39 7.50 7 -3 0 110.29 7.30 7 -3 0 121.09 11.30 -7 -3 0 83.69 7.30 -7 3 0 85.09 11.00 -7 3 0 106.59 7.00 -7 3 0 91.89 7.60 7 3 0 102.49 8.30 -8 -3 0 91.59 8.20 -8 -3 0 108.39 8.80 8 -3 0 103.09 8.00 8 -3 0 116.09 13.60 -8 3 0 89.39 10.50 -8 3 0 107.69 8.50 -8 3 0 89.59 7.80 -9 -3 0 -1.20 5.20 9 -3 0 -0.30 5.10 9 -3 0 -3.20 5.00 -9 -3 0 2.70 5.00 9 3 0 -6.60 6.10 -9 3 0 4.90 5.70 -9 3 0 0.50 6.10 -9 3 0 0.70 5.20 10 -3 0 90.39 8.40 10 -3 0 98.49 10.40 -10 -3 0 92.19 10.20 -10 -3 0 87.29 9.90 -10 3 0 96.49 8.50 10 3 0 75.79 8.10 -10 3 0 100.89 9.20 -10 3 0 101.29 9.30 11 -3 0 2.00 4.20 -11 -3 0 5.70 7.00 -11 -3 0 3.30 7.50 11 -3 0 -3.80 6.40 11 3 0 -4.60 7.90 -11 3 0 6.10 5.90 -11 3 0 -0.40 6.90 -12 -3 0 34.60 10.90 12 -3 0 44.90 8.90 -12 3 0 65.39 9.50 12 3 0 42.80 8.70 -12 3 0 47.70 8.50 0 -4 0 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23.10 11.80 -1 -1 14 69.59 8.00 1 -1 -14 65.29 8.10 -1 -1 14 83.29 15.40 -1 1 14 67.49 13.50 1 1 -14 92.49 11.80 -1 1 14 121.19 20.90 -1 1 14 77.79 7.90 0 -1 -14 35.40 9.30 0 -1 14 27.10 8.90 0 -1 14 34.30 13.70 0 1 -14 34.70 7.50 0 1 14 35.30 8.80 0 1 14 51.59 15.20 -8 -2 14 167.68 11.60 -8 -2 14 189.78 11.60 -8 -2 14 184.08 22.20 -8 -2 14 193.58 12.80 -8 -2 14 188.18 13.10 -8 2 14 171.48 11.30 -8 2 14 170.48 23.20 -8 2 14 148.19 16.00 -7 -2 14 195.28 21.70 -7 -2 14 184.58 10.80 -7 -2 14 187.48 12.00 -7 -2 14 228.18 22.20 -7 -2 14 178.78 10.60 -7 -2 14 212.38 11.80 -7 2 14 189.18 9.70 -7 2 14 201.58 11.30 -7 2 14 196.18 11.10 -7 2 14 173.88 22.60 -6 -2 14 273.17 20.90 -6 -2 14 294.57 23.30 -6 -2 14 280.07 13.20 -6 -2 14 280.07 12.10 -6 -2 14 270.47 10.70 -6 2 14 289.27 12.70 -6 2 14 291.57 10.40 -6 2 14 267.07 25.50 -5 -2 14 287.07 9.90 -5 -2 14 310.37 23.20 -5 -2 14 305.47 21.30 -5 -2 14 295.57 10.20 -5 -2 14 307.77 13.50 -5 2 14 289.27 21.40 -5 2 14 300.27 13.20 -4 -2 14 56.99 13.80 -4 -2 14 56.09 7.50 -4 -2 14 51.49 5.10 -4 -2 14 63.59 13.80 -4 -2 14 49.99 4.70 -4 2 14 53.99 6.80 -4 2 14 43.30 12.20 -3 -2 14 479.35 24.20 -3 -2 14 448.06 16.70 -3 -2 14 446.36 24.30 -3 2 14 436.06 24.20 -3 2 14 452.35 15.60 -2 -2 14 101.09 20.20 2 -2 -14 61.39 7.40 -2 -2 14 61.89 7.60 -2 -2 14 57.59 14.20 -2 2 14 52.49 7.50 -2 2 14 54.59 13.80 -2 2 14 42.80 13.80 -1 -2 14 623.94 27.40 -1 -2 14 627.74 20.50 1 -2 -14 617.24 18.60 -1 -2 14 614.04 30.00 -1 2 14 606.14 29.70 -1 2 14 574.64 26.80 -1 2 14 606.14 19.70 0 -2 14 4.40 20.00 0 -2 -14 20.90 8.30 0 -2 14 8.00 8.90 0 2 -14 6.80 8.40 0 2 14 2.10 7.00 0 2 14 46.50 13.90 0 2 14 18.70 13.00 -1 -2 -14 374.76 17.40 1 2 14 380.56 17.50 -8 -3 14 29.60 8.00 -8 -3 14 26.40 6.30 -8 -3 14 32.60 7.20 -8 -3 14 24.60 13.60 -8 -3 14 45.10 7.70 -8 3 14 45.10 6.90 -8 3 14 28.40 7.50 -7 -3 14 0.70 12.00 -7 -3 14 5.60 6.90 -7 -3 14 -3.70 7.50 -7 -3 14 -11.10 6.20 -7 -3 14 -15.10 12.40 -7 3 14 1.50 5.80 -7 3 14 -5.30 13.70 -7 3 14 0.30 5.50 -6 -3 14 40.40 5.60 -6 -3 14 47.30 7.40 -6 -3 14 31.70 8.40 -6 -3 14 34.90 13.60 -6 3 14 50.59 15.40 -6 3 14 46.00 7.10 -6 3 14 45.70 4.90 -5 -3 14 0.40 4.20 -5 -3 14 1.90 6.90 -5 -3 14 -1.30 4.00 -5 -3 14 11.70 14.80 -5 3 14 7.00 6.20 -5 3 14 26.30 13.60 -4 -3 14 43.00 5.10 -4 -3 14 47.90 13.70 -4 -3 14 49.50 7.80 -4 -3 14 44.70 5.70 -4 3 14 44.80 14.00 -4 3 14 49.60 7.10 -3 -3 14 29.10 6.90 -3 -3 14 14.30 13.60 -3 3 14 28.70 13.80 -3 3 14 21.00 6.50 2 -3 -14 18.60 6.50 -2 -3 14 2.80 7.70 -2 -3 14 4.30 11.80 -2 3 14 15.70 6.90 -2 3 14 7.00 13.50 -1 -3 14 3.70 8.30 -1 -3 14 10.30 12.60 1 -3 -14 5.30 7.10 -1 3 14 14.40 7.50 -1 3 14 -0.90 15.90 0 -3 -14 41.40 8.20 0 -3 14 65.89 9.60 0 3 14 76.39 9.10 0 3 -14 50.59 8.30 0 3 14 57.59 15.90 1 3 14 21.90 8.20 -8 -4 14 74.19 10.90 -8 -4 14 71.69 14.70 -8 4 14 76.69 7.70 -7 -4 14 28.60 6.20 -7 -4 14 18.50 13.30 -7 -4 14 37.30 8.70 -7 -4 14 33.00 6.40 -7 -4 14 45.10 8.00 -7 4 14 33.60 8.00 -7 4 14 34.80 5.50 -7 4 14 34.60 18.00 -7 4 14 29.00 7.40 -6 -4 14 137.29 11.10 -6 -4 14 135.69 21.20 -6 -4 14 156.88 9.30 -6 -4 14 160.18 12.70 -6 4 14 150.58 9.90 -6 4 14 138.49 21.30 -6 4 14 164.68 8.20 -5 -4 14 62.69 7.40 -5 -4 14 63.99 8.20 -5 -4 14 70.19 7.00 -5 -4 14 66.89 14.40 -5 4 14 58.19 14.50 -5 4 14 57.69 6.70 -5 4 14 69.19 7.00 -5 4 14 63.19 5.80 -4 -4 14 59.59 8.30 -4 -4 14 59.39 12.50 -4 -4 14 51.39 6.10 -4 -4 14 47.20 5.60 -4 4 14 46.70 12.80 -4 4 14 63.99 7.10 -3 -4 14 314.97 24.30 -3 -4 14 389.86 25.00 -3 -4 14 309.97 14.10 -3 4 14 304.97 24.10 -3 4 14 293.57 13.00 2 -4 -14 36.10 6.60 -2 -4 14 34.30 8.50 -2 -4 14 56.49 12.40 -2 4 14 23.20 12.30 -2 4 14 26.30 6.90 1 -4 -14 284.27 13.70 -1 -4 14 357.86 23.20 -1 -4 14 300.87 16.10 -1 4 14 284.67 22.20 -1 4 14 298.37 14.20 0 -4 14 5.90 11.50 0 -4 -14 9.60 7.80 0 4 14 22.80 8.40 0 4 14 5.30 17.70 -1 -4 -14 274.97 14.50 1 4 14 268.07 16.30 -7 -5 14 216.78 11.50 -7 -5 14 207.98 11.50 -7 -5 14 210.28 22.30 -7 -5 14 188.48 13.90 -7 -5 14 193.48 21.60 -7 5 14 221.58 12.00 -7 5 14 233.98 11.10 -7 5 14 222.18 9.20 -6 -5 14 14.30 7.70 -6 -5 14 0.70 13.10 -6 5 14 20.40 7.20 -6 5 14 18.10 5.10 -5 -5 14 116.79 7.70 -5 -5 14 141.09 21.10 -5 -5 14 116.69 8.40 -5 -5 14 122.79 12.50 -5 5 14 125.19 19.70 -5 5 14 119.39 9.60 -4 -5 14 157.78 7.20 -4 -5 14 209.98 20.40 -4 -5 14 140.89 19.50 -4 -5 14 151.78 7.70 -4 -5 14 170.28 13.30 -4 5 14 156.98 10.90 -4 5 14 151.88 19.80 -3 -5 14 39.40 7.30 -3 5 14 28.60 12.50 -3 5 14 28.30 6.50 -2 -5 14 383.16 23.90 2 -5 -14 353.66 14.40 -2 -5 14 343.57 15.40 -2 5 14 364.46 14.30 -2 5 14 324.27 22.80 -1 -5 14 6.60 7.60 -1 -5 14 46.00 18.10 1 -5 -14 10.70 6.80 -1 5 14 10.80 15.20 -1 5 14 16.70 7.30 0 -5 -14 355.46 15.90 0 5 14 369.56 16.50 -1 -5 -14 14.20 9.10 1 5 14 1.70 9.00 -7 -6 14 40.90 13.70 -7 -6 14 31.50 8.70 -7 -6 14 39.60 6.80 -7 -6 14 43.40 6.90 -7 -6 14 33.20 8.80 -7 6 14 39.50 9.20 -6 -6 14 43.50 8.60 -6 -6 14 63.09 7.90 -6 -6 14 47.70 12.60 -6 -6 14 54.29 8.00 -6 6 14 62.99 6.10 -6 6 14 53.19 5.40 -5 -6 14 28.00 5.20 -5 -6 14 31.60 5.30 -5 -6 14 28.30 8.10 -5 -6 14 37.10 14.00 -4 -6 14 27.20 4.30 -4 -6 14 35.50 8.30 -4 -6 14 54.09 13.10 -4 6 14 35.70 6.50 -4 6 14 30.90 3.20 -3 -6 14 8.50 8.20 -3 -6 14 7.20 3.20 -3 -6 14 6.80 3.50 -3 6 14 5.20 6.00 -3 6 14 -2.00 14.40 -2 -6 14 74.89 9.60 2 -6 -14 58.99 7.00 -2 6 14 70.49 7.40 1 -6 -14 8.90 6.80 -1 6 14 6.90 7.20 0 -6 -14 33.80 8.10 0 6 14 39.70 8.90 -6 -7 14 172.58 18.00 -6 -7 14 163.78 14.40 -6 -7 14 147.89 22.10 -6 -7 14 167.68 11.10 -6 7 14 185.38 11.50 -6 7 14 167.88 9.00 -5 -7 14 9.10 5.20 -5 -7 14 3.90 5.10 -5 -7 14 10.40 8.40 -5 7 14 13.40 6.20 -5 7 14 10.40 7.50 -4 -7 14 210.08 9.30 -4 -7 14 203.38 14.70 -4 -7 14 238.78 21.80 -4 -7 14 206.08 11.40 -4 7 14 186.38 9.70 -4 7 14 227.28 11.20 -3 -7 14 41.00 4.50 -3 -7 14 68.49 17.30 -3 -7 14 43.10 8.10 -3 -7 14 29.80 5.80 -3 7 14 23.60 6.90 2 -7 -14 238.88 12.30 -2 -7 14 265.87 17.70 -2 7 14 215.68 12.10 1 -7 -14 28.30 7.00 -1 7 14 36.50 12.30 0 -7 -14 68.59 8.70 0 7 14 82.89 9.40 -6 -8 14 2.60 6.10 -6 -8 14 19.50 6.30 -6 -8 14 48.40 19.40 -5 -8 14 43.00 19.10 -5 -8 14 -5.40 9.00 -5 -8 14 -2.40 6.30 -5 8 14 -5.10 7.00 -5 8 14 -11.80 6.10 -4 -8 14 7.80 5.00 -4 -8 14 -0.50 9.00 -4 -8 14 4.00 5.00 -4 8 14 4.10 6.20 -3 8 14 12.90 7.40 2 -8 -14 -22.40 10.30 -2 8 14 7.80 6.60 1 -8 -14 -5.90 6.60 -1 8 14 1.30 8.40 -5 -9 14 -9.00 5.90 -5 -9 14 -3.50 6.10 -4 -9 14 149.99 9.50 3 -9 -14 14.20 5.80 -3 9 14 -8.50 7.20 2 -9 -14 220.18 13.60 -2 9 14 234.98 13.40 -6 0 15 -0.40 6.90 -5 0 15 -19.00 11.20 -4 0 15 7.70 7.60 -3 0 15 -5.70 7.90 -2 0 15 13.00 8.80 -1 0 15 -0.10 7.80 1 0 -15 -3.90 7.20 -6 -1 15 264.77 15.80 -6 1 15 243.18 12.80 -5 -1 15 60.59 8.40 -5 1 15 62.19 7.70 -4 -1 15 508.25 19.90 -4 1 15 510.75 17.60 -3 -1 15 36.70 8.50 -3 1 15 31.50 8.30 -2 -1 15 517.55 19.50 -2 1 15 503.05 19.00 1 -1 -15 10.00 8.70 -1 1 15 12.30 9.10 -6 -2 15 93.69 10.80 -6 2 15 69.49 8.00 -5 -2 15 107.09 12.90 -5 2 15 104.39 10.80 -4 -2 15 8.80 8.00 -4 2 15 3.40 7.00 -3 -2 15 147.29 14.00 -3 2 15 151.28 12.60 -2 -2 15 8.10 7.80 -2 2 15 2.70 8.10 1 -2 -15 181.78 14.20 -1 2 15 191.08 13.70 -5 -3 15 22.30 8.40 -5 3 15 8.30 7.10 -4 -3 15 91.89 11.70 -4 3 15 77.69 8.00 -3 -3 15 3.50 8.50 -3 3 15 11.30 7.30 -2 -3 15 70.69 11.10 -2 3 15 65.19 9.80 -5 -4 15 20.90 8.80 -5 4 15 44.60 7.50 -4 -4 15 14.70 7.60 -4 4 15 7.90 6.60 -3 -4 15 7.20 9.50 -3 4 15 -0.90 7.00 2 -4 -15 4.30 7.30 -2 4 15 11.10 8.00 -4 -5 15 33.90 11.70 -4 5 15 41.40 7.70 -3 5 15 6.20 7.60 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 49045 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.72744(2) 0.53299(2) 0.26299(2) 0.02332(5) Uani 1 1 d . . . . . C1 C 0.4593(2) 0.58787(13) 0.17347(18) 0.0259(4) Uani 1 1 d . . . . . O1 O 0.55378(18) 0.63382(10) 0.22983(14) 0.0331(4) Uani 1 1 d . . . . . Mn1 Mn 0.71480(4) 0.65839(2) 0.59612(3) 0.02110(8) Uani 1 1 d . . . . . O2 O 0.48655(19) 0.52066(10) 0.16721(18) 0.0433(5) Uani 1 1 d . . . . . C2 C 0.3132(2) 0.61368(13) 0.11308(19) 0.0280(5) Uani 1 1 d . . . . . O4 O 0.26252(18) 0.56713(9) -0.12946(14) 0.0314(4) Uani 1 1 d . . . . . C4 C 0.2409(2) 0.52209(13) -0.05460(19) 0.0258(4) Uani 1 1 d . . . . . O6 O 1.09772(17) 0.37754(9) 0.67462(14) 0.0302(4) Uani 1 1 d . . . . . C6 C 0.9916(2) 0.42085(13) 0.66572(18) 0.0251(4) Uani 1 1 d . . . . . O5 O 1.00901(18) 0.48939(10) 0.68225(17) 0.0383(4) Uani 1 1 d . . . . . C5 C 0.2804(4) 0.68461(17) 0.1098(3) 0.0536(8) Uani 1 1 d . . . . . H5A H 0.348750 0.719648 0.145538 0.064 Uiso 1 1 calc R U . . . H5B H 0.188832 0.699990 0.071840 0.064 Uiso 1 1 calc R U . . . O10 O 0.5649(2) 0.70536(10) 0.44078(15) 0.0357(4) Uani 1 1 d D . . . . H10B H 0.556(3) 0.6861(16) 0.3738(18) 0.043 Uiso 1 1 d D U . . . H10A H 0.556(3) 0.7523(10) 0.432(3) 0.043 Uiso 1 1 d D U . . . C10 C 0.7117(2) 0.48900(12) 0.49643(18) 0.0229(4) Uani 1 1 d . . . . . C9 C 0.7248(2) 0.44461(13) 0.60848(19) 0.0262(4) Uani 1 1 d . . . . . H9A H 0.739635 0.478836 0.674378 0.031 Uiso 1 1 calc R U . . . H9B H 0.637141 0.418054 0.601295 0.031 Uiso 1 1 calc R U . . . O9 O 0.89361(19) 0.69423(10) 0.52919(16) 0.0327(4) Uani 1 1 d D . . . . H9D H 0.900(3) 0.6729(15) 0.4669(19) 0.039 Uiso 1 1 d D U . . . H9C H 0.974(2) 0.6874(17) 0.578(2) 0.039 Uiso 1 1 d D U . . . C8 C 0.8264(3) 0.31607(15) 0.6305(3) 0.0450(7) Uani 1 1 d . . . . . H8A H 0.904085 0.284298 0.648598 0.054 Uiso 1 1 calc R U . . . H8B H 0.735487 0.296374 0.610433 0.054 Uiso 1 1 calc R U . . . O8 O 0.6961(2) 0.55799(9) 0.49257(15) 0.0390(4) Uani 1 1 d . . . . . O12 O 0.8716(2) 0.61175(12) 0.74418(16) 0.0457(5) Uani 1 1 d D . . . . H12B H 0.888(4) 0.6238(19) 0.8156(18) 0.055 Uiso 1 1 d D U . . . H12A H 0.925(3) 0.5773(15) 0.735(3) 0.055 Uiso 1 1 d D U . . . O11 O 0.5439(2) 0.63578(14) 0.67528(18) 0.0522(6) Uani 1 1 d D . . . . H11B H 0.472(3) 0.6103(18) 0.649(3) 0.063 Uiso 1 1 d D U . . . H11A H 0.549(4) 0.636(2) 0.7474(18) 0.063 Uiso 1 1 d D U . . . O13 O 0.7343(2) 0.76650(11) 0.6817(2) 0.0460(5) Uani 1 1 d D . . . . H13B H 0.662(3) 0.7910(17) 0.686(3) 0.055 Uiso 1 1 d D U . . . H13A H 0.803(3) 0.7930(17) 0.720(3) 0.055 Uiso 1 1 d D U . . . O15 O 0.8922(3) 0.65071(12) 0.96490(19) 0.0491(5) Uani 1 1 d D . . . . H15B H 0.848(3) 0.6236(17) 1.005(3) 0.059 Uiso 1 1 d D U . . . H15A H 0.878(4) 0.6939(12) 0.984(3) 0.059 Uiso 1 1 d D U . . . O14 O 0.5298(2) 0.64174(10) 0.90994(18) 0.0399(4) Uani 1 1 d D . . . . H14B H 0.595(3) 0.6143(16) 0.949(3) 0.048 Uiso 1 1 d D U . . . H14A H 0.447(2) 0.6263(17) 0.905(3) 0.048 Uiso 1 1 d D U . . . O16 O 1.1509(2) 0.66680(11) 0.67550(19) 0.0425(4) Uani 1 1 d D . . . . H16B H 1.191(3) 0.6396(16) 0.635(3) 0.051 Uiso 1 1 d D U . . . H16A H 1.160(4) 0.6443(17) 0.739(2) 0.051 Uiso 1 1 d D U . . . O3 O 0.2400(2) 0.45238(9) -0.07062(15) 0.0356(4) Uani 1 1 d . . . . . C3 C 0.2112(3) 0.55311(14) 0.0552(2) 0.0310(5) Uani 1 1 d . . . . . H3A H 0.115881 0.573005 0.034312 0.037 Uiso 1 1 calc R U . . . H3B H 0.216356 0.512829 0.111045 0.037 Uiso 1 1 calc R U . . . O7 O 0.71381(19) 0.45214(9) 0.40606(14) 0.0320(4) Uani 1 1 d . . . . . C7 C 0.8451(2) 0.38921(13) 0.63335(19) 0.0257(4) Uani 1 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 Cd1 0.02757(9) 0.02073(8) 0.02027(8) 0.00015(6) 0.00455(6) -0.00094(6) C1 0.0281(11) 0.0312(12) 0.0189(10) 0.0001(8) 0.0073(8) -0.0016(9) O1 0.0336(9) 0.0369(9) 0.0263(8) -0.0032(7) 0.0045(7) -0.0080(7) Mn1 0.02797(17) 0.01613(15) 0.01932(15) -0.00266(11) 0.00695(12) 0.00070(12) O2 0.0327(10) 0.0312(10) 0.0575(12) -0.0081(8) -0.0008(9) 0.0055(7) C2 0.0292(11) 0.0339(12) 0.0209(10) -0.0044(9) 0.0070(9) 0.0038(9) O4 0.0399(9) 0.0320(9) 0.0214(8) 0.0004(6) 0.0071(7) -0.0011(7) C4 0.0218(10) 0.0334(12) 0.0203(10) -0.0025(8) 0.0029(8) -0.0021(9) O6 0.0286(8) 0.0320(9) 0.0282(8) -0.0019(7) 0.0049(7) 0.0041(7) C6 0.0248(11) 0.0304(12) 0.0196(10) 0.0010(8) 0.0055(8) 0.0007(9) O5 0.0289(9) 0.0299(9) 0.0523(11) -0.0059(8) 0.0055(8) -0.0009(7) C5 0.0536(18) 0.0402(16) 0.0582(19) -0.0088(14) 0.0017(15) 0.0140(14) O10 0.0466(10) 0.0283(9) 0.0278(9) -0.0007(7) 0.0034(8) 0.0066(8) C10 0.0241(10) 0.0227(10) 0.0206(10) -0.0003(8) 0.0041(8) -0.0028(8) C9 0.0263(11) 0.0306(11) 0.0232(11) 0.0017(8) 0.0094(9) -0.0012(9) O9 0.0343(9) 0.0336(9) 0.0318(9) -0.0033(7) 0.0120(7) 0.0034(7) C8 0.0392(15) 0.0312(13) 0.0638(19) 0.0073(13) 0.0136(13) -0.0023(11) O8 0.0609(12) 0.0212(8) 0.0300(9) -0.0024(7) 0.0051(8) 0.0039(8) O12 0.0605(13) 0.0454(11) 0.0279(9) 0.0006(8) 0.0076(9) 0.0239(10) O11 0.0513(13) 0.0744(15) 0.0361(11) -0.0125(10) 0.0208(10) -0.0297(11) O13 0.0339(10) 0.0335(10) 0.0664(13) -0.0283(9) 0.0078(10) -0.0005(8) O15 0.0721(15) 0.0381(11) 0.0465(12) -0.0030(9) 0.0321(11) -0.0019(10) O14 0.0427(11) 0.0320(10) 0.0444(11) 0.0007(8) 0.0116(9) -0.0069(8) O16 0.0472(11) 0.0340(10) 0.0473(12) 0.0071(8) 0.0151(9) 0.0093(8) O3 0.0494(11) 0.0290(9) 0.0292(9) -0.0039(7) 0.0124(8) -0.0082(8) C3 0.0277(11) 0.0414(14) 0.0246(11) -0.0051(9) 0.0089(9) 0.0000(10) O7 0.0503(11) 0.0263(8) 0.0213(8) -0.0011(6) 0.0135(7) 0.0034(7) C7 0.0275(11) 0.0288(11) 0.0212(10) 0.0026(8) 0.0077(8) -0.0012(9) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mn Mn 0.3368 0.7283 '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' 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 O7 Cd1 O6 113.68(6) . 3_766 O7 Cd1 O2 91.93(7) . . O6 Cd1 O2 141.60(6) 3_766 . O7 Cd1 O3 146.34(6) . 3_665 O6 Cd1 O3 86.46(6) 3_766 3_665 O2 Cd1 O3 86.71(7) . 3_665 O7 Cd1 O4 92.16(6) . 3_665 O6 Cd1 O4 123.86(6) 3_766 3_665 O2 Cd1 O4 80.66(6) . 3_665 O3 Cd1 O4 54.40(6) 3_665 3_665 O7 Cd1 O1 113.86(6) . . O6 Cd1 O1 88.03(6) 3_766 . O2 Cd1 O1 54.60(6) . . O3 Cd1 O1 92.54(6) 3_665 . O4 Cd1 O1 127.01(5) 3_665 . O7 Cd1 O5 89.02(7) . 3_766 O6 Cd1 O5 53.74(6) 3_766 3_766 O2 Cd1 O5 160.22(6) . 3_766 O3 Cd1 O5 81.65(7) 3_665 3_766 O4 Cd1 O5 79.56(6) 3_665 3_766 O1 Cd1 O5 141.48(6) . 3_766 O7 Cd1 C1 105.21(7) . . O6 Cd1 C1 115.22(6) 3_766 . O2 Cd1 C1 26.80(6) . . O3 Cd1 C1 88.26(6) 3_665 . O4 Cd1 C1 103.22(6) 3_665 . O1 Cd1 C1 27.85(6) . . O5 Cd1 C1 165.28(6) 3_766 . O7 Cd1 C4 119.19(6) . 3_665 O6 Cd1 C4 105.59(6) 3_766 3_665 O2 Cd1 C4 83.74(7) . 3_665 O3 Cd1 C4 27.23(6) 3_665 3_665 O4 Cd1 C4 27.20(6) 3_665 3_665 O1 Cd1 C4 111.95(6) . 3_665 O5 Cd1 C4 78.58(6) 3_766 3_665 C1 Cd1 C4 97.21(6) . 3_665 O2 C1 O1 121.1(2) . . O2 C1 C2 118.0(2) . . O1 C1 C2 120.9(2) . . O2 C1 Cd1 58.16(12) . . O1 C1 Cd1 63.11(12) . . C2 C1 Cd1 174.00(15) . . C1 O1 Cd1 89.04(14) . . O12 Mn1 O8 93.73(7) . . O12 Mn1 O13 91.04(8) . . O8 Mn1 O13 173.22(8) . . O12 Mn1 O10 176.77(8) . . O8 Mn1 O10 85.06(7) . . O13 Mn1 O10 89.92(8) . . O12 Mn1 O11 92.47(9) . . O8 Mn1 O11 97.93(8) . . O13 Mn1 O11 86.66(9) . . O10 Mn1 O11 90.67(8) . . O12 Mn1 O9 86.68(8) . . O8 Mn1 O9 89.19(7) . . O13 Mn1 O9 86.28(7) . . O10 Mn1 O9 90.31(7) . . O11 Mn1 O9 172.87(8) . . C1 O2 Cd1 95.04(14) . . C5 C2 C1 120.9(2) . . C5 C2 C3 123.9(2) . . C1 C2 C3 115.2(2) . . C4 O4 Cd1 91.85(13) . 3_665 O4 C4 O3 121.5(2) . . O4 C4 C3 118.8(2) . . O3 C4 C3 119.7(2) . . O4 C4 Cd1 60.95(12) . 3_665 O3 C4 Cd1 60.61(12) . 3_665 C3 C4 Cd1 175.47(16) . 3_665 C6 O6 Cd1 97.21(14) . 3_766 O5 C6 O6 120.6(2) . . O5 C6 C7 119.5(2) . . O6 C6 C7 119.9(2) . . C6 O5 Cd1 88.28(13) . 3_766 C2 C5 H5A 120.0 . . C2 C5 H5B 120.0 . . H5A C5 H5B 120.0 . . Mn1 O10 H10B 120(2) . . Mn1 O10 H10A 121(2) . . H10B O10 H10A 108(3) . . O8 C10 O7 121.3(2) . . O8 C10 C9 122.0(2) . . O7 C10 C9 116.67(19) . . C7 C9 C10 112.34(18) . . C7 C9 H9A 109.1 . . C10 C9 H9A 109.1 . . C7 C9 H9B 109.1 . . C10 C9 H9B 109.1 . . H9A C9 H9B 107.9 . . Mn1 O9 H9D 116(2) . . Mn1 O9 H9C 114(2) . . H9D O9 H9C 103(3) . . C7 C8 H8A 120.0 . . C7 C8 H8B 120.0 . . H8A C8 H8B 120.0 . . C10 O8 Mn1 144.89(15) . . Mn1 O12 H12B 127(2) . . Mn1 O12 H12A 121(2) . . H12B O12 H12A 112(3) . . Mn1 O11 H11B 129(3) . . Mn1 O11 H11A 127(3) . . H11B O11 H11A 100(3) . . Mn1 O13 H13B 121(2) . . Mn1 O13 H13A 135(2) . . H13B O13 H13A 104(3) . . H15B O15 H15A 103(3) . . H14B O14 H14A 115(3) . . H16B O16 H16A 106(3) . . C4 O3 Cd1 92.16(14) . 3_665 C2 C3 C4 112.69(19) . . C2 C3 H3A 109.1 . . C4 C3 H3A 109.1 . . C2 C3 H3B 109.1 . . C4 C3 H3B 109.1 . . H3A C3 H3B 107.8 . . C10 O7 Cd1 108.62(14) . . C8 C7 C6 119.9(2) . . C8 C7 C9 123.3(2) . . C6 C7 C9 116.74(19) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cd1 O7 2.2615(16) . Cd1 O6 2.3166(17) 3_766 Cd1 O2 2.3362(18) . Cd1 O3 2.4036(17) 3_665 Cd1 O4 2.4110(17) 3_665 Cd1 O1 2.4435(18) . Cd1 O5 2.5287(17) 3_766 Cd1 C1 2.739(2) . Cd1 C4 2.757(2) 3_665 C1 O2 1.240(3) . C1 O1 1.280(3) . C1 C2 1.489(3) . Mn1 O12 2.1503(19) . Mn1 O8 2.1542(17) . Mn1 O13 2.1678(17) . Mn1 O10 2.1752(18) . Mn1 O11 2.189(2) . Mn1 O9 2.2260(18) . C2 C5 1.308(4) . C2 C3 1.506(3) . O4 C4 1.261(3) . C4 O3 1.262(3) . C4 C3 1.518(3) . O6 C6 1.284(3) . C6 O5 1.247(3) . C6 C7 1.499(3) . C5 H5A 0.9300 . C5 H5B 0.9300 . O10 H10B 0.846(17) . O10 H10A 0.849(18) . C10 O8 1.244(3) . C10 O7 1.262(3) . C10 C9 1.520(3) . C9 C7 1.511(3) . C9 H9A 0.9700 . C9 H9B 0.9700 . O9 H9D 0.850(17) . O9 H9C 0.847(17) . C8 C7 1.322(3) . C8 H8A 0.9300 . C8 H8B 0.9300 . O12 H12B 0.843(18) . O12 H12A 0.835(18) . O11 H11B 0.830(18) . O11 H11A 0.842(18) . O13 H13B 0.854(18) . O13 H13A 0.847(18) . O15 H15B 0.871(18) . O15 H15A 0.831(18) . O14 H14B 0.834(18) . O14 H14A 0.849(18) . O16 H16B 0.854(18) . O16 H16A 0.839(18) . C3 H3A 0.9700 . C3 H3B 0.9700 .