#------------------------------------------------------------------------------ #$Date: 2017-04-20 05:32:34 +0300 (Thu, 20 Apr 2017) $ #$Revision: 195611 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/04/27/7042719.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_7042719 loop_ _publ_author_name 'Song, Xuezhi' 'Gao, Liguo' 'Wang, Yuxiang' 'Chen, Xiaolei' 'Qiao, Liang' 'Tan, Zhenquan' _publ_section_title ; Assembling hierarchical metal-oxygen building units with a semirigid tetracarboxylate ligand to a three-dimensional framework for nitrobenzene sensing ; _journal_name_full 'Dalton Trans.' _journal_paper_doi 10.1039/C7DT00888K _journal_year 2017 _chemical_formula_sum 'C64 H26 Cd9 O52' _chemical_formula_weight 2638.45 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _audit_update_record ; 2017-04-10 deposited with the CCDC. 2017-04-19 downloaded from the CCDC. ; _cell_angle_alpha 90.772(9) _cell_angle_beta 95.147(10) _cell_angle_gamma 101.478(5) _cell_formula_units_Z 2 _cell_length_a 10.6728(16) _cell_length_b 14.9520(19) _cell_length_c 25.040(6) _cell_measurement_reflns_used 9987 _cell_measurement_temperature 153(2) _cell_measurement_theta_max 26.03 _cell_measurement_theta_min 2.88 _cell_volume 3898.2(12) _computing_cell_refinement 'Bruker SAINT' _computing_data_collection 'Bruker D8 QUEST' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _diffrn_ambient_temperature 153(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker D8 QUEST' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71076 _diffrn_reflns_av_R_equivalents 0.0264 _diffrn_reflns_av_unetI/netI 0.0203 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.995 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_number 71352 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.995 _diffrn_reflns_theta_full 25.243 _diffrn_reflns_theta_max 26.005 _diffrn_reflns_theta_min 2.857 _diffrn_source 'fine-focus sealed tube' _exptl_absorpt_coefficient_mu 2.517 _exptl_absorpt_correction_T_max 0.660 _exptl_absorpt_correction_T_min 0.595 _exptl_absorpt_correction_type multi-scans _exptl_absorpt_process_details 'SADABS, Sheldrick, 1996' _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.248 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 2516 _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.210 _exptl_crystal_size_min 0.180 _platon_squeeze_details ; ; _refine_diff_density_max 5.270 _refine_diff_density_min -3.658 _refine_diff_density_rms 0.171 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.046 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 1040 _refine_ls_number_reflns 15267 _refine_ls_number_restraints 2 _refine_ls_restrained_S_all 1.046 _refine_ls_R_factor_all 0.0550 _refine_ls_R_factor_gt 0.0502 _refine_ls_shift/su_max 0.007 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+51.4093P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1140 _refine_ls_wR_factor_ref 0.1169 _reflns_Friedel_coverage 0.000 _reflns_number_gt 13811 _reflns_number_total 15267 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c7dt00888k2.cif _cod_data_source_block Compound-1 _cod_database_code 7042719 _shelx_shelxl_version_number 2016/6 _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 0.595 _shelx_estimated_absorpt_t_max 0.660 _shelx_res_file ; TITL sxz20161216_0m_b.res in P1 New: P-1 shelx.res created by SHELXL-2016/6 at 09:49:15 on 05-Apr-2017 CELL 0.71076 10.6728 14.9520 25.0400 90.772 95.147 101.478 ZERR 2.00 0.0016 0.0019 0.0060 0.009 0.010 0.005 LATT 1 SFAC C H CD O UNIT 128 52 18 104 MERG 2 dfix 0.85 0.02 o37 h37a o38 h38a EADP O25 C48 O26 EADP O16 C32 O17 FMAP 2 PLAN 20 ACTA BOND $H CONF TEMP -120 SIZE 0.18 0.21 0.23 L.S. 10 WGHT 0.040000 51.409302 FVAR 0.59750 C1 1 0.417780 0.418921 0.638370 11.00000 0.04252 0.02511 = 0.03526 0.00823 0.01964 0.01520 C2 1 0.381983 0.436621 0.580285 11.00000 0.03570 0.01797 = 0.02907 0.00728 0.01678 0.01018 C3 1 0.335187 0.363671 0.543953 11.00000 0.03301 0.01656 = 0.03504 0.00660 0.01785 0.00903 AFIX 43 H3 2 0.331090 0.303101 0.555710 11.00000 -1.20000 AFIX 0 C4 1 0.294175 0.377348 0.490715 11.00000 0.02591 0.01311 = 0.03191 -0.00004 0.01064 0.00636 C5 1 0.301147 0.465976 0.473356 11.00000 0.02871 0.01948 = 0.02663 0.00549 0.01063 0.01003 AFIX 43 H5 2 0.272954 0.476742 0.437381 11.00000 -1.20000 AFIX 0 C6 1 0.349926 0.538451 0.509400 11.00000 0.03495 0.00984 = 0.03282 0.00614 0.01616 0.00714 C7 1 0.390864 0.525996 0.562082 11.00000 0.03479 0.01524 = 0.02889 0.00052 0.01351 0.00679 AFIX 43 H7 2 0.424560 0.577038 0.585719 11.00000 -1.20000 AFIX 0 C8 1 0.249534 0.296816 0.452253 11.00000 0.02290 0.02094 = 0.03386 -0.00317 0.00422 0.00722 C9 1 0.283033 0.682231 0.500956 11.00000 0.02644 0.01225 = 0.01881 -0.00080 0.00044 0.00421 C10 1 0.173079 0.653170 0.526645 11.00000 0.02699 0.01535 = 0.02012 0.00264 0.00218 -0.00042 AFIX 43 H10 2 0.150212 0.591528 0.536860 11.00000 -1.20000 AFIX 0 C11 1 0.096821 0.715057 0.537269 11.00000 0.02374 0.02680 = 0.02520 0.00459 0.00313 0.00423 AFIX 43 H11 2 0.020429 0.695203 0.554233 11.00000 -1.20000 AFIX 0 C12 1 0.130616 0.805506 0.523460 11.00000 0.02349 0.02480 = 0.02704 -0.00376 -0.00016 0.01053 AFIX 43 H12 2 0.078877 0.847636 0.531924 11.00000 -1.20000 AFIX 0 C13 1 0.240354 0.834664 0.497187 11.00000 0.02307 0.01839 = 0.02652 -0.00001 -0.00430 0.00420 C14 1 0.315752 0.771870 0.484361 11.00000 0.02187 0.01291 = 0.02327 0.00168 -0.00321 0.00046 C15 1 0.428430 0.793841 0.451395 11.00000 0.03209 0.01205 = 0.02763 0.00834 0.00692 0.00670 C16 1 0.279571 0.933385 0.483340 11.00000 0.03276 0.01711 = 0.03966 0.00490 -0.01046 0.00525 C17 1 0.555317 0.206999 0.380140 11.00000 0.01772 0.02012 = 0.03035 -0.00478 0.00045 0.00107 C18 1 0.672585 0.238708 0.350934 11.00000 0.01836 0.01699 = 0.01862 -0.00301 -0.00156 0.00354 C19 1 0.761002 0.182973 0.345125 11.00000 0.01824 0.01200 = 0.02009 -0.00135 -0.00349 0.00275 AFIX 43 H19 2 0.746128 0.123403 0.359070 11.00000 -1.20000 AFIX 0 C20 1 0.869896 0.213166 0.319382 11.00000 0.02244 0.01234 = 0.01742 0.00173 0.00060 0.00405 C21 1 0.895204 0.301588 0.299972 11.00000 0.02555 0.01543 = 0.01963 0.00051 0.00257 0.00273 AFIX 43 H21 2 0.971094 0.323521 0.283060 11.00000 -1.20000 AFIX 0 C22 1 0.807187 0.355902 0.306047 11.00000 0.03760 0.00997 = 0.01727 0.00309 -0.00187 0.00454 C23 1 0.696309 0.326679 0.330413 11.00000 0.02726 0.01962 = 0.01817 -0.00030 -0.00123 0.01097 AFIX 43 H23 2 0.636675 0.365555 0.333292 11.00000 -1.20000 AFIX 0 C24 1 0.962500 0.151039 0.312960 11.00000 0.02089 0.01936 = 0.02099 0.00046 0.00117 0.00470 C25 1 0.878818 0.514824 0.323272 11.00000 0.03298 0.01558 = 0.02073 0.00283 0.00802 0.00377 C26 1 0.921181 0.502415 0.376049 11.00000 0.04440 0.01572 = 0.02242 0.00853 0.00597 0.00481 AFIX 43 H26 2 0.921719 0.442747 0.388507 11.00000 -1.20000 AFIX 0 C27 1 0.962743 0.577813 0.410481 11.00000 0.04763 0.02873 = 0.01815 0.00579 0.00194 -0.00227 AFIX 43 H27 2 0.990632 0.569390 0.446835 11.00000 -1.20000 AFIX 0 C28 1 0.964266 0.664588 0.392882 11.00000 0.05169 0.01739 = 0.02597 -0.00185 0.01182 -0.00415 AFIX 43 H28 2 0.991358 0.715510 0.417204 11.00000 -1.20000 AFIX 0 C29 1 0.925701 0.678190 0.338804 11.00000 0.04501 0.01503 = 0.02126 0.00185 0.01295 -0.00134 C30 1 0.884403 0.602355 0.303699 11.00000 0.03201 0.01410 = 0.01929 0.00302 0.00923 0.00528 C31 1 0.852199 0.607798 0.244272 11.00000 0.05564 0.01047 = 0.01918 0.00598 0.01175 0.01013 C32 1 0.932391 0.772708 0.318208 11.00000 0.07950 0.01789 = 0.03924 0.00619 0.02007 0.00128 C33 1 0.411188 0.106465 0.262157 11.00000 0.02282 0.02828 = 0.02655 0.00426 0.00640 0.00303 C34 1 0.523230 0.127557 0.228731 11.00000 0.01787 0.02325 = 0.01846 -0.00169 0.00415 0.00010 C35 1 0.613233 0.072670 0.231074 11.00000 0.02050 0.01698 = 0.01565 0.00115 0.00213 0.00081 AFIX 43 H35 2 0.601912 0.019874 0.252205 11.00000 -1.20000 AFIX 0 C36 1 0.720214 0.094583 0.202579 11.00000 0.02043 0.01837 = 0.01433 -0.00327 0.00104 0.00425 C37 1 0.736002 0.171899 0.170942 11.00000 0.02221 0.02005 = 0.01841 -0.00138 0.00704 -0.00131 AFIX 43 H37 2 0.810154 0.188330 0.152082 11.00000 -1.20000 AFIX 0 C38 1 0.642248 0.223936 0.167544 11.00000 0.03045 0.01535 = 0.01801 0.00135 0.00672 0.00156 C39 1 0.535801 0.202434 0.195949 11.00000 0.02615 0.02096 = 0.02172 -0.00019 0.00427 0.00565 AFIX 43 H39 2 0.471739 0.238505 0.193105 11.00000 -1.20000 AFIX 0 C40 1 0.819524 0.036002 0.204672 11.00000 0.02189 0.03200 = 0.01232 0.00033 0.00089 0.00751 C41 1 0.660939 0.290575 0.082286 11.00000 0.02909 0.01801 = 0.02197 0.00163 0.00550 0.00797 C42 1 0.598424 0.211865 0.053602 11.00000 0.03075 0.01717 = 0.02916 0.00599 0.00616 -0.00111 AFIX 43 H42 2 0.550714 0.162575 0.071449 11.00000 -1.20000 AFIX 0 C43 1 0.606000 0.205561 -0.001324 11.00000 0.03642 0.01904 = 0.03298 -0.00250 0.00139 -0.00108 AFIX 43 H43 2 0.565098 0.151244 -0.021004 11.00000 -1.20000 AFIX 0 C44 1 0.673161 0.278398 -0.027540 11.00000 0.03305 0.02592 = 0.02266 -0.00206 0.00201 0.00279 AFIX 43 H44 2 0.678537 0.273628 -0.065101 11.00000 -1.20000 AFIX 0 C45 1 0.732280 0.357854 0.000708 11.00000 0.02785 0.02072 = 0.02546 0.00063 0.00268 0.00717 C46 1 0.727895 0.364012 0.056329 11.00000 0.02587 0.01354 = 0.02036 -0.00169 0.00243 0.00317 C47 1 0.785521 0.448729 0.089924 11.00000 0.04678 0.01203 = 0.01899 0.00224 0.00938 -0.00141 C48 1 0.803077 0.436446 -0.028407 11.00000 0.11836 0.04477 = 0.03612 0.00299 0.02198 -0.03193 C49 1 1.134912 -0.009312 0.114364 11.00000 0.02764 0.09044 = 0.02420 0.02487 0.01664 0.03280 C50 1 1.137930 -0.032132 0.054399 11.00000 0.02556 0.05286 = 0.02633 0.01100 0.01047 0.02071 C51 1 1.087050 -0.119086 0.033886 11.00000 0.03010 0.05161 = 0.03104 0.02881 0.01855 0.01944 AFIX 43 H51 2 1.053805 -0.165211 0.057502 11.00000 -1.20000 AFIX 0 C52 1 1.083065 -0.141217 -0.020777 11.00000 0.02147 0.03072 = 0.03512 0.01856 0.01053 0.01018 C53 1 1.130272 -0.072370 -0.055208 11.00000 0.02685 0.02417 = 0.02086 0.01026 0.00696 0.00985 AFIX 43 H53 2 1.126369 -0.084661 -0.092707 11.00000 -1.20000 AFIX 0 C54 1 1.182414 0.013396 -0.033801 11.00000 0.02562 0.02317 = 0.02292 0.00634 0.00775 0.00988 C55 1 1.187217 0.035370 0.020512 11.00000 0.02647 0.04031 = 0.02068 0.00545 0.00461 0.01673 AFIX 43 H55 2 1.223582 0.095474 0.034046 11.00000 -1.20000 AFIX 0 C56 1 1.029634 -0.235238 -0.042671 11.00000 0.02438 0.03041 = 0.05447 0.01743 0.01195 0.00621 C57 1 1.334926 0.085861 -0.092150 11.00000 0.02444 0.01410 = 0.01548 -0.00122 0.00041 0.00016 C58 1 1.409757 0.020256 -0.084470 11.00000 0.03036 0.01500 = 0.01793 0.00223 0.00047 0.00255 AFIX 43 H58 2 1.384215 -0.030048 -0.062385 11.00000 -1.20000 AFIX 0 C59 1 1.522078 0.028994 -0.109377 11.00000 0.02849 0.02108 = 0.02422 0.00314 -0.00080 0.00256 AFIX 43 H59 2 1.573205 -0.016026 -0.104441 11.00000 -1.20000 AFIX 0 C60 1 1.560951 0.101973 -0.141231 11.00000 0.02726 0.03009 = 0.02590 0.00467 0.00413 -0.00006 AFIX 43 H60 2 1.638308 0.107130 -0.158035 11.00000 -1.20000 AFIX 0 C61 1 1.486421 0.167897 -0.148620 11.00000 0.03655 0.02242 = 0.01816 0.00314 0.00010 -0.00035 C62 1 1.371205 0.159703 -0.125016 11.00000 0.03391 0.01358 = 0.01570 -0.00062 -0.00069 0.00154 C63 1 1.292382 0.232751 -0.128740 11.00000 0.04724 0.01807 = 0.01521 0.00301 -0.00059 0.00672 C64 1 1.531997 0.248018 -0.183154 11.00000 0.04051 0.03745 = 0.02952 0.01098 0.00213 -0.00048 CD1 3 0.463708 0.413621 0.750078 11.00000 0.04691 0.02634 = 0.04159 0.01798 0.01695 0.00953 CD2 3 0.409770 0.181343 0.631826 11.00000 0.06871 0.02189 = 0.05926 0.01624 0.04337 0.01611 CD3 3 0.364692 0.110478 0.449330 11.00000 0.02153 0.01377 = 0.02759 0.00480 0.00547 0.00372 CD4 3 0.264924 0.224634 0.337935 11.00000 0.01878 0.01525 = 0.02522 0.00365 0.00418 0.00308 CD5 3 0.071173 -0.020642 0.346462 11.00000 0.02525 0.01523 = 0.01975 0.00375 0.00516 0.00303 CD6 3 1.132055 0.106222 0.214036 11.00000 0.02335 0.02140 = 0.01761 0.00597 0.00522 0.00324 CD7 3 0.958214 0.886730 0.206731 11.00000 0.03663 0.01402 = 0.01790 0.00344 0.01058 0.00275 CD8 3 0.837837 0.627303 0.134940 11.00000 0.03719 0.01679 = 0.01965 0.00027 0.00847 0.00779 CD9 3 0.931971 0.584810 -0.077350 11.00000 0.04050 0.03513 = 0.09253 0.02567 0.03106 0.00239 O1 4 0.451879 0.486324 0.670922 11.00000 0.06872 0.02634 = 0.03185 0.00422 0.01180 0.01537 O2 4 0.410126 0.337386 0.653833 11.00000 0.06374 0.02525 = 0.03258 0.01327 0.02172 0.01554 O1W 4 0.684761 0.422429 0.756171 11.00000 0.05788 O3 4 0.241769 0.217303 0.470609 11.00000 0.03461 0.01338 = 0.04787 0.00055 0.00766 0.00493 O2W 4 0.478738 0.560850 0.788766 11.00000 0.09017 O4 4 0.222710 0.313791 0.403851 11.00000 0.03503 0.02238 = 0.04024 -0.00573 0.00393 0.01404 O3W 4 0.391025 0.029288 0.621553 11.00000 0.11111 O5 4 0.538857 0.828541 0.471517 11.00000 0.02741 0.02812 = 0.03106 0.00760 0.00792 0.00239 O4W 4 0.331879 0.160822 0.709220 11.00000 0.07042 O6 4 0.405571 0.769617 0.402189 11.00000 0.04043 0.03032 = 0.02639 0.00260 0.00795 0.00585 O5W 4 0.217439 0.154271 0.578761 11.00000 0.04852 O7 4 0.224009 0.992006 0.501525 11.00000 0.05242 0.01392 = 0.06387 0.00100 0.00095 0.01494 O6W 4 0.591837 0.152944 0.705778 11.00000 0.18307 O8 4 0.366325 0.954915 0.453596 11.00000 0.05121 0.01905 = 0.06339 0.01645 0.01351 0.00673 O7W 4 0.313322 0.354138 0.288494 11.00000 0.05810 O9 4 0.366496 0.627099 0.489095 11.00000 0.04298 0.01333 = 0.03523 0.01091 0.01987 0.00956 O8W 4 0.218759 -0.124350 0.354848 11.00000 0.06790 O10 4 0.472812 0.257323 0.379791 11.00000 0.01915 0.02486 = 0.05375 -0.00675 0.00255 0.00713 O9W 4 0.010570 -0.002317 0.432556 11.00000 0.03716 O11 4 0.545678 0.133350 0.404660 11.00000 0.02249 0.02555 = 0.04098 0.00573 0.00988 0.00371 O10W 4 1.139799 0.247413 0.182457 11.00000 0.06021 O12 4 0.931914 0.071776 0.328516 11.00000 0.03084 0.02057 = 0.05028 0.01236 0.01369 0.01149 O11W 4 1.121789 0.782842 0.213068 11.00000 0.09924 O13 4 1.065807 0.182454 0.291084 11.00000 0.02026 0.02585 = 0.02425 0.00169 0.00375 0.00527 O12W 4 1.020758 0.676705 0.097440 11.00000 0.05691 O14 4 0.738825 0.603875 0.224914 11.00000 0.04526 0.02314 = 0.02305 0.00625 0.00612 0.00683 O13W 4 0.733055 0.623272 -0.105826 11.00000 0.10650 O15 4 0.944352 0.610564 0.215522 11.00000 0.05288 0.03429 = 0.02073 0.00939 0.01620 0.02170 O14W 4 0.900006 0.554931 -0.183895 11.00000 0.09125 O16 4 0.919215 0.780356 0.269509 11.00000 0.07950 0.01789 = 0.03924 0.00619 0.02007 0.00128 O17 4 0.947421 0.838534 0.351558 11.00000 0.07950 0.01789 = 0.03924 0.00619 0.02007 0.00128 O18 4 0.831956 0.444377 0.286076 11.00000 0.05581 0.01132 = 0.01798 0.00295 0.00256 0.00864 O19 4 0.332286 0.161414 0.259164 11.00000 0.02128 0.02683 = 0.02863 0.00224 0.00911 0.00647 O20 4 0.400302 0.039001 0.290903 11.00000 0.04189 0.04236 = 0.05337 0.02844 0.03290 0.02411 O21 4 0.920804 0.064365 0.183030 11.00000 0.02418 0.06603 = 0.02275 0.01917 0.01019 0.01705 O22 4 0.796963 -0.041027 0.225757 11.00000 0.03413 0.02398 = 0.02745 0.00321 0.00921 0.00934 O23 4 0.710863 0.499305 0.101735 11.00000 0.06162 0.01947 = 0.04859 -0.00781 0.00318 0.01317 O24 4 0.902276 0.465944 0.106731 11.00000 0.04176 0.03254 = 0.02777 -0.01059 0.00915 -0.00839 O25 4 0.845146 0.508668 -0.004483 11.00000 0.11836 0.04477 = 0.03612 0.00299 0.02198 -0.03193 O26 4 0.807862 0.432934 -0.077157 11.00000 0.11836 0.04477 = 0.03612 0.00299 0.02198 -0.03193 O27 4 0.655520 0.302345 0.137182 11.00000 0.04733 0.01632 = 0.02490 0.00351 0.01447 0.00760 O28 4 1.182503 0.069224 0.132341 11.00000 0.04711 0.08076 = 0.02576 -0.00395 0.01125 0.01970 O29 4 1.083174 -0.077017 0.140527 11.00000 0.06859 0.10959 = 0.02906 0.02067 0.02606 0.03469 O30 4 1.027068 -0.253777 -0.092250 11.00000 0.04146 0.01964 = 0.06065 0.00828 0.00935 0.00117 O31 4 0.989335 -0.297194 -0.010669 11.00000 0.04343 0.03706 = 0.07229 0.03366 0.01151 0.00021 O32 4 1.180346 0.217626 -0.153019 11.00000 0.03502 0.01810 = 0.03002 0.00007 0.00042 0.00766 O33 4 1.339906 0.308287 -0.106293 11.00000 0.08388 0.02141 = 0.04327 -0.01044 -0.02589 0.01775 O34 4 1.448390 0.277669 -0.211889 11.00000 0.04503 0.03889 = 0.04649 0.02319 -0.00058 0.00262 O35 4 1.651394 0.276677 -0.182157 11.00000 0.05064 0.08440 = 0.12964 0.07520 0.02570 0.00890 O36 4 1.224567 0.085728 -0.067272 11.00000 0.03743 0.01808 = 0.02825 0.00793 0.00984 0.00990 O37 4 0.248741 0.084362 0.370106 11.00000 0.02367 0.01642 = 0.02706 0.00355 0.00626 0.00349 O38 4 0.109814 -0.020746 0.260112 11.00000 0.02346 0.02330 = 0.02290 0.00876 0.00608 0.00611 H37A 2 0.292512 0.063832 0.347909 11.00000 0.07083 H38A 2 0.183052 -0.033212 0.258366 11.00000 0.04675 HKLF 4 REM sxz20161216_0m_b.res in P1 New: P-1 REM R1 = 0.0502 for 13811 Fo > 4sig(Fo) and 0.0550 for all 15267 data REM 1040 parameters refined using 2 restraints END WGHT 0.0407 55.4877 REM Highest difference peak 5.270, deepest hole -3.658, 1-sigma level 0.171 Q1 1 0.9652 0.5715 -0.0508 11.00000 0.05 5.27 Q2 1 0.4477 0.0359 0.6389 11.00000 0.05 3.26 Q3 1 0.6994 0.4856 -0.1493 11.00000 0.05 3.15 Q4 1 0.2264 -0.0441 0.3336 11.00000 0.05 3.03 Q5 1 0.9178 0.5519 -0.0940 11.00000 0.05 2.67 Q6 1 1.0612 0.6988 0.1307 11.00000 0.05 2.49 Q7 1 0.3380 0.0229 0.6049 11.00000 0.05 2.47 Q8 1 0.9155 0.4790 -0.0023 11.00000 0.05 2.38 Q9 1 0.3795 0.1440 0.7103 11.00000 0.05 2.11 Q10 1 0.8350 0.6711 0.0469 11.00000 0.05 1.85 Q11 1 0.7831 0.5917 -0.1321 11.00000 0.05 1.80 Q12 1 0.4632 0.3768 0.7221 11.00000 0.05 1.70 Q13 1 0.3206 0.1771 0.6166 11.00000 0.05 1.69 Q14 1 0.9151 0.6060 -0.0794 11.00000 0.05 1.65 Q15 1 0.2923 0.1812 0.7085 11.00000 0.05 1.63 Q16 1 0.2790 0.3389 0.2692 11.00000 0.05 1.61 Q17 1 1.0772 0.2466 0.1837 11.00000 0.05 1.58 Q18 1 0.6668 0.6748 -0.0781 11.00000 0.05 1.53 Q19 1 0.4352 0.5780 0.7749 11.00000 0.05 1.46 Q20 1 0.1783 0.1546 0.5571 11.00000 0.05 1.45 ; _shelx_res_checksum 31141 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' 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 C1 C 0.4178(8) 0.4189(5) 0.6384(3) 0.0321(16) Uani 1 1 d . . C2 C 0.3820(7) 0.4366(4) 0.5803(3) 0.0260(14) Uani 1 1 d . . C3 C 0.3352(7) 0.3637(4) 0.5440(3) 0.0267(14) Uani 1 1 d . . H3 H 0.331090 0.303101 0.555710 0.032 Uiso 1 1 calc R U C4 C 0.2942(6) 0.3773(4) 0.4907(3) 0.0228(13) Uani 1 1 d . . C5 C 0.3011(6) 0.4660(4) 0.4734(3) 0.0237(13) Uani 1 1 d . . H5 H 0.272954 0.476742 0.437381 0.028 Uiso 1 1 calc R U C6 C 0.3499(7) 0.5385(4) 0.5094(3) 0.0247(14) Uani 1 1 d . . C7 C 0.3909(7) 0.5260(4) 0.5621(3) 0.0254(14) Uani 1 1 d . . H7 H 0.424560 0.577038 0.585719 0.030 Uiso 1 1 calc R U C8 C 0.2495(6) 0.2968(4) 0.4523(3) 0.0255(14) Uani 1 1 d . . C9 C 0.2830(6) 0.6822(4) 0.5010(2) 0.0192(12) Uani 1 1 d . . C10 C 0.1731(6) 0.6532(4) 0.5266(2) 0.0215(13) Uani 1 1 d . . H10 H 0.150212 0.591528 0.536860 0.026 Uiso 1 1 calc R U C11 C 0.0968(6) 0.7151(5) 0.5373(3) 0.0253(14) Uani 1 1 d . . H11 H 0.020429 0.695203 0.554233 0.030 Uiso 1 1 calc R U C12 C 0.1306(6) 0.8055(5) 0.5235(3) 0.0245(13) Uani 1 1 d . . H12 H 0.078877 0.847636 0.531924 0.029 Uiso 1 1 calc R U C13 C 0.2404(6) 0.8347(4) 0.4972(3) 0.0231(13) Uani 1 1 d . . C14 C 0.3158(6) 0.7719(4) 0.4844(2) 0.0201(12) Uani 1 1 d . . C15 C 0.4284(7) 0.7938(4) 0.4514(3) 0.0233(13) Uani 1 1 d . . C16 C 0.2796(7) 0.9334(5) 0.4833(3) 0.0306(16) Uani 1 1 d . . C17 C 0.5553(6) 0.2070(4) 0.3801(3) 0.0233(13) Uani 1 1 d . . C18 C 0.6726(6) 0.2387(4) 0.3509(2) 0.0182(12) Uani 1 1 d . . C19 C 0.7610(6) 0.1830(4) 0.3451(2) 0.0172(12) Uani 1 1 d . . H19 H 0.746128 0.123403 0.359070 0.021 Uiso 1 1 calc R U C20 C 0.8699(6) 0.2132(4) 0.3194(2) 0.0174(12) Uani 1 1 d . . C21 C 0.8952(6) 0.3016(4) 0.3000(2) 0.0204(12) Uani 1 1 d . . H21 H 0.971094 0.323521 0.283060 0.024 Uiso 1 1 calc R U C22 C 0.8072(7) 0.3559(4) 0.3060(2) 0.0219(13) Uani 1 1 d . . C23 C 0.6963(6) 0.3267(4) 0.3304(2) 0.0210(13) Uani 1 1 d . . H23 H 0.636675 0.365555 0.333292 0.025 Uiso 1 1 calc R U C24 C 0.9625(6) 0.1510(4) 0.3130(2) 0.0204(12) Uani 1 1 d . . C25 C 0.8788(7) 0.5148(4) 0.3233(3) 0.0229(13) Uani 1 1 d . . C26 C 0.9212(7) 0.5024(4) 0.3760(3) 0.0274(14) Uani 1 1 d . . H26 H 0.921719 0.442747 0.388507 0.033 Uiso 1 1 calc R U C27 C 0.9627(8) 0.5778(5) 0.4105(3) 0.0329(16) Uani 1 1 d . . H27 H 0.990632 0.569390 0.446835 0.039 Uiso 1 1 calc R U C28 C 0.9643(8) 0.6646(5) 0.3929(3) 0.0327(16) Uani 1 1 d . . H28 H 0.991358 0.715510 0.417204 0.039 Uiso 1 1 calc R U C29 C 0.9257(7) 0.6782(4) 0.3388(3) 0.0275(15) Uani 1 1 d . . C30 C 0.8844(6) 0.6024(4) 0.3037(2) 0.0213(13) Uani 1 1 d . . C31 C 0.8522(8) 0.6078(4) 0.2443(3) 0.0274(15) Uani 1 1 d . . C32 C 0.9324(10) 0.7727(5) 0.3182(3) 0.0458(9) Uani 1 1 d . . C33 C 0.4112(6) 0.1065(5) 0.2622(3) 0.0259(14) Uani 1 1 d . . C34 C 0.5232(6) 0.1276(4) 0.2287(2) 0.0203(12) Uani 1 1 d . . C35 C 0.6132(6) 0.0727(4) 0.2311(2) 0.0181(12) Uani 1 1 d . . H35 H 0.601912 0.019874 0.252205 0.022 Uiso 1 1 calc R U C36 C 0.7202(6) 0.0946(4) 0.2026(2) 0.0177(12) Uani 1 1 d . . C37 C 0.7360(6) 0.1719(4) 0.1709(2) 0.0207(12) Uani 1 1 d . . H37 H 0.810154 0.188330 0.152082 0.025 Uiso 1 1 calc R U C38 C 0.6422(6) 0.2239(4) 0.1675(2) 0.0214(13) Uani 1 1 d . . C39 C 0.5358(6) 0.2024(4) 0.1959(3) 0.0227(13) Uani 1 1 d . . H39 H 0.471739 0.238505 0.193105 0.027 Uiso 1 1 calc R U C40 C 0.8195(6) 0.0360(5) 0.2047(2) 0.0218(13) Uani 1 1 d . . C41 C 0.6609(6) 0.2906(4) 0.0823(3) 0.0224(13) Uani 1 1 d . . C42 C 0.5984(7) 0.2119(4) 0.0536(3) 0.0263(14) Uani 1 1 d . . H42 H 0.550714 0.162575 0.071449 0.032 Uiso 1 1 calc R U C43 C 0.6060(7) 0.2056(5) -0.0013(3) 0.0306(15) Uani 1 1 d . . H43 H 0.565098 0.151244 -0.021004 0.037 Uiso 1 1 calc R U C44 C 0.6732(7) 0.2784(5) -0.0275(3) 0.0277(14) Uani 1 1 d . . H44 H 0.678537 0.273628 -0.065101 0.033 Uiso 1 1 calc R U C45 C 0.7323(6) 0.3579(4) 0.0007(3) 0.0243(13) Uani 1 1 d . . C46 C 0.7279(6) 0.3640(4) 0.0563(2) 0.0200(12) Uani 1 1 d . . C47 C 0.7855(7) 0.4487(4) 0.0899(3) 0.0265(15) Uani 1 1 d . . C48 C 0.8031(13) 0.4364(7) -0.0284(4) 0.0722(15) Uani 1 1 d . . C49 C 1.1349(8) -0.0093(7) 0.1144(3) 0.043(2) Uani 1 1 d . . C50 C 1.1379(7) -0.0321(6) 0.0544(3) 0.0326(16) Uani 1 1 d . . C51 C 1.0871(7) -0.1191(6) 0.0339(3) 0.0348(18) Uani 1 1 d . . H51 H 1.053805 -0.165211 0.057502 0.042 Uiso 1 1 calc R U C52 C 1.0831(6) -0.1412(5) -0.0208(3) 0.0278(15) Uani 1 1 d . . C53 C 1.1303(6) -0.0724(4) -0.0552(3) 0.0229(13) Uani 1 1 d . . H53 H 1.126369 -0.084661 -0.092707 0.028 Uiso 1 1 calc R U C54 C 1.1824(6) 0.0134(4) -0.0338(3) 0.0228(13) Uani 1 1 d . . C55 C 1.1872(7) 0.0354(5) 0.0205(3) 0.0276(14) Uani 1 1 d . . H55 H 1.223582 0.095474 0.034046 0.033 Uiso 1 1 calc R U C56 C 1.0296(7) -0.2352(5) -0.0427(4) 0.0357(17) Uani 1 1 d . . C57 C 1.3349(6) 0.0859(4) -0.0922(2) 0.0186(12) Uani 1 1 d . . C58 C 1.4098(6) 0.0203(4) -0.0845(2) 0.0215(13) Uani 1 1 d . . H58 H 1.384215 -0.030048 -0.062385 0.026 Uiso 1 1 calc R U C59 C 1.5221(7) 0.0290(4) -0.1094(3) 0.0251(14) Uani 1 1 d . . H59 H 1.573205 -0.016026 -0.104441 0.030 Uiso 1 1 calc R U C60 C 1.5610(7) 0.1020(5) -0.1412(3) 0.0284(14) Uani 1 1 d . . H60 H 1.638308 0.107130 -0.158035 0.034 Uiso 1 1 calc R U C61 C 1.4864(7) 0.1679(5) -0.1486(3) 0.0267(14) Uani 1 1 d . . C62 C 1.3712(7) 0.1597(4) -0.1250(2) 0.0217(13) Uani 1 1 d . . C63 C 1.2924(7) 0.2328(4) -0.1287(2) 0.0270(15) Uani 1 1 d . . C64 C 1.5320(8) 0.2480(5) -0.1832(3) 0.0370(17) Uani 1 1 d . . Cd1 Cd 0.46371(6) 0.41362(4) 0.75008(2) 0.03704(14) Uani 1 1 d . . Cd2 Cd 0.40977(7) 0.18134(4) 0.63183(3) 0.04655(18) Uani 1 1 d . . Cd3 Cd 0.36469(4) 0.11048(3) 0.44933(2) 0.02071(10) Uani 1 1 d . . Cd4 Cd 0.26492(4) 0.22463(3) 0.33794(2) 0.01964(10) Uani 1 1 d . . Cd5 Cd 0.07117(4) -0.02064(3) 0.34646(2) 0.02000(10) Uani 1 1 d . . Cd6 Cd 1.13205(4) 0.10622(3) 0.21404(2) 0.02071(10) Uani 1 1 d . . Cd7 Cd 0.95821(5) 0.88673(3) 0.20673(2) 0.02265(11) Uani 1 1 d . . Cd8 Cd 0.83784(5) 0.62730(3) 0.13494(2) 0.02386(11) Uani 1 1 d . . Cd9 Cd 0.93197(6) 0.58481(4) -0.07735(3) 0.0550(2) Uani 1 1 d . . O1 O 0.4519(6) 0.4863(4) 0.6709(2) 0.0410(13) Uani 1 1 d . . O2 O 0.4101(6) 0.3374(3) 0.6538(2) 0.0384(13) Uani 1 1 d . . O1W O 0.6848(7) 0.4224(5) 0.7562(3) 0.0579(17) Uiso 1 1 d . . O3 O 0.2418(5) 0.2173(3) 0.4706(2) 0.0317(11) Uani 1 1 d . . O2W O 0.4787(9) 0.5608(7) 0.7888(4) 0.090(3) Uiso 1 1 d . . O4 O 0.2227(5) 0.3138(3) 0.4039(2) 0.0314(11) Uani 1 1 d . . O3W O 0.3910(11) 0.0293(8) 0.6216(5) 0.111(3) Uiso 1 1 d . . O5 O 0.5389(5) 0.8285(3) 0.47152(19) 0.0289(10) Uani 1 1 d . . O4W O 0.3319(8) 0.1608(6) 0.7092(3) 0.070(2) Uiso 1 1 d . . O6 O 0.4056(5) 0.7696(3) 0.40219(19) 0.0322(11) Uani 1 1 d . . O5W O 0.2174(6) 0.1543(4) 0.5788(2) 0.0485(14) Uiso 1 1 d . . O7 O 0.2240(6) 0.9920(3) 0.5015(2) 0.0425(14) Uani 1 1 d . . O6W O 0.5918(17) 0.1529(12) 0.7058(7) 0.183(7) Uiso 1 1 d . . O8 O 0.3663(6) 0.9549(3) 0.4536(3) 0.0440(14) Uani 1 1 d . . O7W O 0.3133(7) 0.3541(5) 0.2885(3) 0.0581(17) Uiso 1 1 d . . O9 O 0.3665(5) 0.6271(3) 0.4891(2) 0.0289(11) Uani 1 1 d . . O8W O 0.2188(8) -0.1244(5) 0.3548(3) 0.068(2) Uiso 1 1 d . . O10 O 0.4728(4) 0.2573(3) 0.3798(2) 0.0323(11) Uani 1 1 d . . O9W O 0.0106(5) -0.0023(4) 0.4326(2) 0.0372(12) Uiso 1 1 d . . O11 O 0.5457(4) 0.1334(3) 0.4047(2) 0.0294(11) Uani 1 1 d . . O10W O 1.1398(7) 0.2474(5) 0.1825(3) 0.0602(17) Uiso 1 1 d . . O12 O 0.9319(5) 0.0718(3) 0.3285(2) 0.0323(11) Uani 1 1 d . . O11W O 1.1218(10) 0.7828(7) 0.2131(4) 0.099(3) Uiso 1 1 d . . O13 O 1.0658(4) 0.1825(3) 0.29108(18) 0.0233(9) Uani 1 1 d . . O12W O 1.0208(7) 0.6767(5) 0.0974(3) 0.0569(17) Uiso 1 1 d . . O14 O 0.7388(5) 0.6039(3) 0.22491(19) 0.0303(11) Uani 1 1 d . . O13W O 0.7331(11) 0.6233(8) -0.1058(4) 0.107(3) Uiso 1 1 d . . O15 O 0.9444(5) 0.6106(3) 0.21552(19) 0.0333(12) Uani 1 1 d . . O14W O 0.9000(9) 0.5549(7) -0.1839(4) 0.091(3) Uiso 1 1 d . . O16 O 0.9192(7) 0.7804(3) 0.2695(2) 0.0458(9) Uani 1 1 d . . O17 O 0.9474(6) 0.8385(3) 0.3516(2) 0.0458(9) Uani 1 1 d . . O18 O 0.8320(5) 0.4444(3) 0.28608(18) 0.0281(11) Uani 1 1 d . . O19 O 0.3323(4) 0.1614(3) 0.25916(18) 0.0249(10) Uani 1 1 d . . O20 O 0.4003(5) 0.0390(4) 0.2909(2) 0.0417(14) Uani 1 1 d . . O21 O 0.9208(5) 0.0644(4) 0.18303(19) 0.0359(12) Uani 1 1 d . . O22 O 0.7970(5) -0.0410(3) 0.22576(19) 0.0276(10) Uani 1 1 d . . O23 O 0.7109(6) 0.4993(3) 0.1017(2) 0.0427(14) Uani 1 1 d . . O24 O 0.9023(5) 0.4659(4) 0.1067(2) 0.0360(12) Uani 1 1 d . . O25 O 0.8451(8) 0.5087(5) -0.0045(3) 0.0722(15) Uani 1 1 d . . O26 O 0.8079(8) 0.4329(5) -0.0772(3) 0.0722(15) Uani 1 1 d . . O27 O 0.6555(5) 0.3023(3) 0.13718(19) 0.0286(11) Uani 1 1 d . . O28 O 1.1825(6) 0.0692(5) 0.1323(2) 0.0498(16) Uani 1 1 d . . O29 O 1.0832(7) -0.0770(6) 0.1405(2) 0.065(2) Uani 1 1 d . . O30 O 1.0271(5) -0.2538(3) -0.0923(3) 0.0409(13) Uani 1 1 d . . O31 O 0.9893(6) -0.2972(4) -0.0107(3) 0.0514(16) Uani 1 1 d . . O32 O 1.1803(5) 0.2176(3) -0.15302(19) 0.0276(10) Uani 1 1 d . . O33 O 1.3399(7) 0.3083(4) -0.1063(2) 0.0506(17) Uani 1 1 d . . O34 O 1.4484(6) 0.2777(4) -0.2119(2) 0.0444(14) Uani 1 1 d . . O35 O 1.6514(7) 0.2767(6) -0.1822(4) 0.087(3) Uani 1 1 d . . O36 O 1.2246(5) 0.0857(3) -0.06727(19) 0.0268(10) Uani 1 1 d . . O37 O 0.2487(4) 0.0844(3) 0.37011(18) 0.0222(9) Uani 1 1 d D . O38 O 0.1098(4) -0.0207(3) 0.26011(18) 0.0227(9) Uani 1 1 d D . H37A H 0.293(9) 0.064(7) 0.348(3) 0.07(4) Uiso 1 1 d D . H38A H 0.183(4) -0.033(6) 0.258(4) 0.05(3) Uiso 1 1 d 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 0.043(4) 0.025(4) 0.035(4) 0.008(3) 0.020(3) 0.015(3) C2 0.036(4) 0.018(3) 0.029(3) 0.007(3) 0.017(3) 0.010(3) C3 0.033(4) 0.017(3) 0.035(4) 0.007(3) 0.018(3) 0.009(3) C4 0.026(3) 0.013(3) 0.032(3) 0.000(2) 0.011(3) 0.006(2) C5 0.029(3) 0.019(3) 0.027(3) 0.005(3) 0.011(3) 0.010(3) C6 0.035(4) 0.010(3) 0.033(4) 0.006(2) 0.016(3) 0.007(3) C7 0.035(4) 0.015(3) 0.029(3) 0.001(3) 0.014(3) 0.007(3) C8 0.023(3) 0.021(3) 0.034(4) -0.003(3) 0.004(3) 0.007(3) C9 0.026(3) 0.012(3) 0.019(3) -0.001(2) 0.000(2) 0.004(2) C10 0.027(3) 0.015(3) 0.020(3) 0.003(2) 0.002(2) 0.000(2) C11 0.024(3) 0.027(3) 0.025(3) 0.005(3) 0.003(3) 0.004(3) C12 0.023(3) 0.025(3) 0.027(3) -0.004(3) 0.000(3) 0.011(3) C13 0.023(3) 0.018(3) 0.027(3) 0.000(2) -0.004(3) 0.004(2) C14 0.022(3) 0.013(3) 0.023(3) 0.002(2) -0.003(2) 0.000(2) C15 0.032(4) 0.012(3) 0.028(3) 0.008(2) 0.007(3) 0.007(3) C16 0.033(4) 0.017(3) 0.040(4) 0.005(3) -0.010(3) 0.005(3) C17 0.018(3) 0.020(3) 0.030(3) -0.005(3) 0.000(3) 0.001(2) C18 0.018(3) 0.017(3) 0.019(3) -0.003(2) -0.002(2) 0.004(2) C19 0.018(3) 0.012(3) 0.020(3) -0.001(2) -0.003(2) 0.003(2) C20 0.022(3) 0.012(3) 0.017(3) 0.002(2) 0.001(2) 0.004(2) C21 0.026(3) 0.015(3) 0.020(3) 0.001(2) 0.003(2) 0.003(2) C22 0.038(4) 0.010(3) 0.017(3) 0.003(2) -0.002(3) 0.005(2) C23 0.027(3) 0.020(3) 0.018(3) 0.000(2) -0.001(2) 0.011(3) C24 0.021(3) 0.019(3) 0.021(3) 0.000(2) 0.001(2) 0.005(2) C25 0.033(4) 0.016(3) 0.021(3) 0.003(2) 0.008(3) 0.004(3) C26 0.044(4) 0.016(3) 0.022(3) 0.009(2) 0.006(3) 0.005(3) C27 0.048(4) 0.029(4) 0.018(3) 0.006(3) 0.002(3) -0.002(3) C28 0.052(5) 0.017(3) 0.026(4) -0.002(3) 0.012(3) -0.004(3) C29 0.045(4) 0.015(3) 0.021(3) 0.002(2) 0.013(3) -0.001(3) C30 0.032(3) 0.014(3) 0.019(3) 0.003(2) 0.009(3) 0.005(2) C31 0.056(5) 0.010(3) 0.019(3) 0.006(2) 0.012(3) 0.010(3) C32 0.080(3) 0.0179(15) 0.0392(18) 0.0062(14) 0.0201(19) 0.0013(16) C33 0.023(3) 0.028(3) 0.027(3) 0.004(3) 0.006(3) 0.003(3) C34 0.018(3) 0.023(3) 0.018(3) -0.002(2) 0.004(2) 0.000(2) C35 0.020(3) 0.017(3) 0.016(3) 0.001(2) 0.002(2) 0.001(2) C36 0.020(3) 0.018(3) 0.014(3) -0.003(2) 0.001(2) 0.004(2) C37 0.022(3) 0.020(3) 0.018(3) -0.001(2) 0.007(2) -0.001(2) C38 0.030(3) 0.015(3) 0.018(3) 0.001(2) 0.007(2) 0.002(2) C39 0.026(3) 0.021(3) 0.022(3) 0.000(2) 0.004(3) 0.006(3) C40 0.022(3) 0.032(3) 0.012(3) 0.000(2) 0.001(2) 0.008(3) C41 0.029(3) 0.018(3) 0.022(3) 0.002(2) 0.006(3) 0.008(3) C42 0.031(4) 0.017(3) 0.029(3) 0.006(3) 0.006(3) -0.001(3) C43 0.036(4) 0.019(3) 0.033(4) -0.002(3) 0.001(3) -0.001(3) C44 0.033(4) 0.026(3) 0.023(3) -0.002(3) 0.002(3) 0.003(3) C45 0.028(3) 0.021(3) 0.025(3) 0.001(3) 0.003(3) 0.007(3) C46 0.026(3) 0.014(3) 0.020(3) -0.002(2) 0.002(2) 0.003(2) C47 0.047(4) 0.012(3) 0.019(3) 0.002(2) 0.009(3) -0.001(3) C48 0.118(4) 0.045(2) 0.036(2) 0.0030(18) 0.022(2) -0.032(2) C49 0.028(4) 0.090(7) 0.024(4) 0.025(4) 0.017(3) 0.033(4) C50 0.026(4) 0.053(5) 0.026(4) 0.011(3) 0.010(3) 0.021(3) C51 0.030(4) 0.052(5) 0.031(4) 0.029(3) 0.019(3) 0.019(3) C52 0.021(3) 0.031(4) 0.035(4) 0.019(3) 0.011(3) 0.010(3) C53 0.027(3) 0.024(3) 0.021(3) 0.010(3) 0.007(3) 0.010(3) C54 0.026(3) 0.023(3) 0.023(3) 0.006(3) 0.008(3) 0.010(3) C55 0.026(3) 0.040(4) 0.021(3) 0.005(3) 0.005(3) 0.017(3) C56 0.024(4) 0.030(4) 0.054(5) 0.017(3) 0.012(3) 0.006(3) C57 0.024(3) 0.014(3) 0.015(3) -0.001(2) 0.000(2) 0.000(2) C58 0.030(3) 0.015(3) 0.018(3) 0.002(2) 0.000(2) 0.003(2) C59 0.028(3) 0.021(3) 0.024(3) 0.003(3) -0.001(3) 0.003(3) C60 0.027(4) 0.030(4) 0.026(3) 0.005(3) 0.004(3) 0.000(3) C61 0.037(4) 0.022(3) 0.018(3) 0.003(3) 0.000(3) 0.000(3) C62 0.034(4) 0.014(3) 0.016(3) -0.001(2) -0.001(2) 0.002(2) C63 0.047(4) 0.018(3) 0.015(3) 0.003(2) -0.001(3) 0.007(3) C64 0.041(4) 0.037(4) 0.030(4) 0.011(3) 0.002(3) 0.000(3) Cd1 0.0469(3) 0.0263(3) 0.0416(3) 0.0180(2) 0.0170(3) 0.0095(2) Cd2 0.0687(4) 0.0219(3) 0.0593(4) 0.0162(3) 0.0434(3) 0.0161(3) Cd3 0.0215(2) 0.0138(2) 0.0276(2) 0.00480(17) 0.00547(18) 0.00372(17) Cd4 0.0188(2) 0.0153(2) 0.0252(2) 0.00365(17) 0.00418(17) 0.00308(16) Cd5 0.0252(2) 0.0152(2) 0.0197(2) 0.00375(16) 0.00516(17) 0.00303(17) Cd6 0.0233(2) 0.0214(2) 0.0176(2) 0.00597(17) 0.00522(17) 0.00324(18) Cd7 0.0366(3) 0.0140(2) 0.0179(2) 0.00344(16) 0.01058(19) 0.00275(18) Cd8 0.0372(3) 0.0168(2) 0.0196(2) 0.00027(17) 0.00847(19) 0.00779(19) Cd9 0.0405(4) 0.0351(3) 0.0925(6) 0.0257(3) 0.0311(4) 0.0024(3) O1 0.069(4) 0.026(3) 0.032(3) 0.004(2) 0.012(3) 0.015(3) O2 0.064(4) 0.025(3) 0.033(3) 0.013(2) 0.022(3) 0.016(2) O3 0.035(3) 0.013(2) 0.048(3) 0.001(2) 0.008(2) 0.0049(19) O4 0.035(3) 0.022(2) 0.040(3) -0.006(2) 0.004(2) 0.014(2) O5 0.027(3) 0.028(2) 0.031(3) 0.008(2) 0.008(2) 0.002(2) O6 0.040(3) 0.030(3) 0.026(3) 0.003(2) 0.008(2) 0.006(2) O7 0.052(3) 0.014(2) 0.064(4) 0.001(2) 0.001(3) 0.015(2) O8 0.051(4) 0.019(3) 0.063(4) 0.016(2) 0.014(3) 0.007(2) O9 0.043(3) 0.013(2) 0.035(3) 0.0109(19) 0.020(2) 0.010(2) O10 0.019(2) 0.025(2) 0.054(3) -0.007(2) 0.003(2) 0.0071(19) O11 0.022(2) 0.026(2) 0.041(3) 0.006(2) 0.010(2) 0.0037(19) O12 0.031(3) 0.021(2) 0.050(3) 0.012(2) 0.014(2) 0.011(2) O13 0.020(2) 0.026(2) 0.024(2) 0.0017(18) 0.0038(18) 0.0053(18) O14 0.045(3) 0.023(2) 0.023(2) 0.0062(19) 0.006(2) 0.007(2) O15 0.053(3) 0.034(3) 0.021(2) 0.009(2) 0.016(2) 0.022(2) O16 0.080(3) 0.0179(15) 0.0392(18) 0.0062(14) 0.0201(19) 0.0013(16) O17 0.080(3) 0.0179(15) 0.0392(18) 0.0062(14) 0.0201(19) 0.0013(16) O18 0.056(3) 0.011(2) 0.018(2) 0.0030(17) 0.003(2) 0.009(2) O19 0.021(2) 0.027(2) 0.029(2) 0.0022(19) 0.0091(19) 0.0065(19) O20 0.042(3) 0.042(3) 0.053(3) 0.028(3) 0.033(3) 0.024(3) O21 0.024(3) 0.066(4) 0.023(2) 0.019(2) 0.010(2) 0.017(2) O22 0.034(3) 0.024(2) 0.027(2) 0.0032(19) 0.009(2) 0.009(2) O23 0.062(4) 0.019(3) 0.049(3) -0.008(2) 0.003(3) 0.013(2) O24 0.042(3) 0.033(3) 0.028(3) -0.011(2) 0.009(2) -0.008(2) O25 0.118(4) 0.045(2) 0.036(2) 0.0030(18) 0.022(2) -0.032(2) O26 0.118(4) 0.045(2) 0.036(2) 0.0030(18) 0.022(2) -0.032(2) O27 0.047(3) 0.016(2) 0.025(2) 0.0035(18) 0.014(2) 0.008(2) O28 0.047(4) 0.081(5) 0.026(3) -0.004(3) 0.011(3) 0.020(3) O29 0.069(5) 0.110(6) 0.029(3) 0.021(4) 0.026(3) 0.035(4) O30 0.041(3) 0.020(2) 0.061(4) 0.008(2) 0.009(3) 0.001(2) O31 0.043(3) 0.037(3) 0.072(4) 0.034(3) 0.012(3) 0.000(3) O32 0.035(3) 0.018(2) 0.030(3) 0.0001(19) 0.000(2) 0.0077(19) O33 0.084(5) 0.021(3) 0.043(3) -0.010(2) -0.026(3) 0.018(3) O34 0.045(3) 0.039(3) 0.046(3) 0.023(3) -0.001(3) 0.003(3) O35 0.051(4) 0.084(6) 0.130(8) 0.075(6) 0.026(5) 0.009(4) O36 0.037(3) 0.018(2) 0.028(2) 0.0079(18) 0.010(2) 0.0099(19) O37 0.024(2) 0.016(2) 0.027(2) 0.0035(18) 0.0063(19) 0.0035(18) O38 0.023(2) 0.023(2) 0.023(2) 0.0088(18) 0.0061(18) 0.0061(19) 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 O1 C1 O2 121.4(7) . . O1 C1 C2 118.5(6) . . O2 C1 C2 120.1(7) . . C3 C2 C7 118.7(6) . . C3 C2 C1 120.1(6) . . C7 C2 C1 121.2(6) . . C4 C3 C2 121.7(6) . . C4 C3 H3 119.2 . . C2 C3 H3 119.2 . . C5 C4 C3 119.2(6) . . C5 C4 C8 120.8(6) . . C3 C4 C8 119.9(6) . . C6 C5 C4 119.0(6) . . C6 C5 H5 120.5 . . C4 C5 H5 120.5 . . C7 C6 C5 122.5(6) . . C7 C6 O9 120.1(6) . . C5 C6 O9 117.2(6) . . C6 C7 C2 119.0(6) . . C6 C7 H7 120.5 . . C2 C7 H7 120.5 . . O4 C8 O3 124.9(6) . . O4 C8 C4 117.0(6) . . O3 C8 C4 118.1(6) . . O9 C9 C10 124.2(5) . . O9 C9 C14 114.9(5) . . C10 C9 C14 121.0(6) . . C11 C10 C9 119.2(6) . . C11 C10 H10 120.4 . . C9 C10 H10 120.4 . . C10 C11 C12 120.8(6) . . C10 C11 H11 119.6 . . C12 C11 H11 119.6 . . C11 C12 C13 120.0(6) . . C11 C12 H12 120.0 . . C13 C12 H12 120.0 . . C12 C13 C14 119.7(6) . . C12 C13 C16 120.3(6) . . C14 C13 C16 120.0(6) . . C9 C14 C13 119.1(6) . . C9 C14 C15 116.8(5) . . C13 C14 C15 124.0(5) . . O5 C15 O6 121.8(6) . . O5 C15 C14 122.5(6) . . O6 C15 C14 115.6(6) . . O8 C16 O7 121.1(6) . . O8 C16 C13 118.8(6) . . O7 C16 C13 120.2(7) . . O11 C17 O10 123.5(6) . . O11 C17 C18 118.6(6) . . O10 C17 C18 117.9(6) . . C19 C18 C23 118.9(6) . . C19 C18 C17 121.1(5) . . C23 C18 C17 120.0(5) . . C20 C19 C18 120.9(5) . . C20 C19 H19 119.6 . . C18 C19 H19 119.6 . . C19 C20 C21 120.3(6) . . C19 C20 C24 119.7(5) . . C21 C20 C24 120.0(6) . . C22 C21 C20 118.2(6) . . C22 C21 H21 120.9 . . C20 C21 H21 120.9 . . C23 C22 C21 122.6(6) . . C23 C22 O18 119.2(6) . . C21 C22 O18 118.2(6) . . C22 C23 C18 119.1(6) . . C22 C23 H23 120.5 . . C18 C23 H23 120.5 . . O12 C24 O13 124.6(6) . . O12 C24 C20 117.1(5) . . O13 C24 C20 118.2(5) . . O18 C25 C26 124.1(6) . . O18 C25 C30 115.1(6) . . C26 C25 C30 120.8(6) . . C25 C26 C27 119.4(6) . . C25 C26 H26 120.3 . . C27 C26 H26 120.3 . . C28 C27 C26 121.0(6) . . C28 C27 H27 119.5 . . C26 C27 H27 119.5 . . C27 C28 C29 120.1(6) . . C27 C28 H28 120.0 . . C29 C28 H28 120.0 . . C30 C29 C28 119.2(6) . . C30 C29 C32 119.9(6) . . C28 C29 C32 120.9(6) . . C25 C30 C29 119.4(6) . . C25 C30 C31 116.1(5) . . C29 C30 C31 124.4(6) . . O14 C31 O15 122.8(6) . . O14 C31 C30 121.0(6) . . O15 C31 C30 116.0(7) . . O14 C31 Cd8 68.6(4) . . O15 C31 Cd8 54.7(3) . . C30 C31 Cd8 170.2(5) . . O16 C32 O17 124.0(7) . . O16 C32 C29 117.3(7) . . O17 C32 C29 118.6(7) . . O20 C33 O19 123.9(6) . . O20 C33 C34 119.3(6) . . O19 C33 C34 116.8(6) . . C35 C34 C39 120.4(6) . . C35 C34 C33 119.8(6) . . C39 C34 C33 119.8(6) . . C34 C35 C36 120.0(6) . . C34 C35 H35 120.0 . . C36 C35 H35 120.0 . . C35 C36 C37 119.9(6) . . C35 C36 C40 120.9(5) . . C37 C36 C40 119.2(5) . . C38 C37 C36 119.1(6) . . C38 C37 H37 120.4 . . C36 C37 H37 120.4 . . C39 C38 C37 121.1(6) . . C39 C38 O27 118.0(6) . . C37 C38 O27 120.8(6) . . C38 C39 C34 119.4(6) . . C38 C39 H39 120.3 . . C34 C39 H39 120.3 . . O21 C40 O22 122.1(6) . . O21 C40 C36 118.0(6) . . O22 C40 C36 119.8(6) . . C42 C41 C46 120.6(6) . . C42 C41 O27 122.7(6) . . C46 C41 O27 116.6(5) . . C43 C42 C41 119.6(6) . . C43 C42 H42 120.2 . . C41 C42 H42 120.2 . . C42 C43 C44 120.1(6) . . C42 C43 H43 119.9 . . C44 C43 H43 119.9 . . C45 C44 C43 120.3(6) . . C45 C44 H44 119.8 . . C43 C44 H44 119.8 . . C44 C45 C46 119.9(6) . . C44 C45 C48 119.6(7) . . C46 C45 C48 120.4(6) . . C41 C46 C45 119.3(6) . . C41 C46 C47 117.1(5) . . C45 C46 C47 123.5(6) . . O24 C47 O23 121.8(6) . . O24 C47 C46 121.1(6) . . O23 C47 C46 117.0(7) . . O25 C48 O26 118.4(8) . . O25 C48 C45 119.5(8) . . O26 C48 C45 121.7(8) . . O25 C48 Cd9 57.9(5) . . O26 C48 Cd9 60.9(5) . . C45 C48 Cd9 177.3(7) . . O28 C49 O29 127.1(8) . . O28 C49 C50 119.4(7) . . O29 C49 C50 113.5(9) . . C51 C50 C55 119.7(7) . . C51 C50 C49 120.2(7) . . C55 C50 C49 120.1(8) . . C50 C51 C52 121.8(6) . . C50 C51 H51 119.1 . . C52 C51 H51 119.1 . . C53 C52 C51 118.5(7) . . C53 C52 C56 119.8(7) . . C51 C52 C56 121.6(6) . . C54 C53 C52 118.7(6) . . C54 C53 H53 120.6 . . C52 C53 H53 120.6 . . C53 C54 C55 122.8(6) . . C53 C54 O36 120.5(6) . . C55 C54 O36 116.5(6) . . C50 C55 C54 118.5(7) . . C50 C55 H55 120.8 . . C54 C55 H55 120.8 . . O30 C56 O31 120.5(8) . . O30 C56 C52 120.6(6) . . O31 C56 C52 118.9(8) . . O36 C57 C58 123.8(5) . . O36 C57 C62 115.4(5) . . C58 C57 C62 120.8(6) . . C57 C58 C59 119.2(6) . . C57 C58 H58 120.4 . . C59 C58 H58 120.4 . . C60 C59 C58 121.1(6) . . C60 C59 H59 119.5 . . C58 C59 H59 119.5 . . C59 C60 C61 119.7(7) . . C59 C60 H60 120.2 . . C61 C60 H60 120.2 . . C60 C61 C62 120.5(6) . . C60 C61 C64 118.7(7) . . C62 C61 C64 120.8(6) . . C61 C62 C57 118.8(6) . . C61 C62 C63 122.2(6) . . C57 C62 C63 118.7(6) . . O33 C63 O32 121.0(7) . . O33 C63 C62 117.8(6) . . O32 C63 C62 121.3(6) . . O33 C63 Cd8 59.3(4) . 2_765 O32 C63 Cd8 61.7(3) . 2_765 C62 C63 Cd8 176.7(5) . 2_765 O34 C64 O35 125.5(7) . . O34 C64 C61 117.3(7) . . O35 C64 C61 117.1(7) . . O34 Cd1 O14 80.8(2) 1_456 2_666 O34 Cd1 O1 145.0(2) 1_456 . O14 Cd1 O1 103.2(2) 2_666 . O34 Cd1 O1W 87.2(2) 1_456 . O14 Cd1 O1W 159.9(2) 2_666 . O1 Cd1 O1W 95.9(2) . . O34 Cd1 O2W 130.6(3) 1_456 . O14 Cd1 O2W 81.4(3) 2_666 . O1 Cd1 O2W 84.1(3) . . O1W Cd1 O2W 94.5(3) . . O34 Cd1 O2 91.87(19) 1_456 . O14 Cd1 O2 98.99(18) 2_666 . O1 Cd1 O2 53.12(17) . . O1W Cd1 O2 97.5(2) . . O2W Cd1 O2 136.4(3) . . O4W Cd2 O6 140.2(3) . 2_666 O4W Cd2 O3W 89.4(4) . . O6 Cd2 O3W 100.6(3) 2_666 . O4W Cd2 O5W 97.7(3) . . O6 Cd2 O5W 121.5(2) 2_666 . O3W Cd2 O5W 83.2(3) . . O4W Cd2 O2 82.1(2) . . O6 Cd2 O2 87.21(19) 2_666 . O3W Cd2 O2 171.3(3) . . O5W Cd2 O2 96.1(2) . . O37 Cd3 O5 164.62(17) . 2_666 O37 Cd3 O11 88.29(17) . . O5 Cd3 O11 96.41(18) 2_666 . O37 Cd3 O8 89.37(19) . 1_545 O5 Cd3 O8 105.2(2) 2_666 1_545 O11 Cd3 O8 90.44(19) . 1_545 O37 Cd3 O3 88.84(17) . . O5 Cd3 O3 76.72(18) 2_666 . O11 Cd3 O3 128.13(17) . . O8 Cd3 O3 141.30(19) 1_545 . O37 Cd3 O7 97.70(18) . 1_545 O5 Cd3 O7 87.56(18) 2_666 1_545 O11 Cd3 O7 142.22(17) . 1_545 O8 Cd3 O7 52.60(19) 1_545 1_545 O3 Cd3 O7 89.40(17) . 1_545 O37 Cd4 O4 106.71(18) . . O37 Cd4 O13 90.61(16) . 1_455 O4 Cd4 O13 101.31(17) . 1_455 O37 Cd4 O7W 164.6(2) . . O4 Cd4 O7W 87.8(2) . . O13 Cd4 O7W 91.6(2) 1_455 . O37 Cd4 O10 87.14(17) . . O4 Cd4 O10 84.25(18) . . O13 Cd4 O10 174.41(17) 1_455 . O7W Cd4 O10 89.3(2) . . O37 Cd4 O19 85.64(16) . . O4 Cd4 O19 166.98(17) . . O13 Cd4 O19 82.30(16) 1_455 . O7W Cd4 O19 79.5(2) . . O10 Cd4 O19 92.42(17) . . O37 Cd5 O38 92.73(17) . . O37 Cd5 O12 99.37(17) . 1_455 O38 Cd5 O12 89.87(18) . 1_455 O37 Cd5 O17 151.9(2) . 1_445 O38 Cd5 O17 101.01(18) . 1_445 O12 Cd5 O17 105.0(2) 1_455 1_445 O37 Cd5 O9W 87.81(18) . . O38 Cd5 O9W 170.44(18) . . O12 Cd5 O9W 80.63(19) 1_455 . O17 Cd5 O9W 82.64(19) 1_445 . O37 Cd5 O8W 83.0(2) . . O38 Cd5 O8W 83.9(2) . . O12 Cd5 O8W 173.4(2) 1_455 . O17 Cd5 O8W 74.3(3) 1_445 . O9W Cd5 O8W 105.7(2) . . O38 Cd6 O28 106.3(2) 1_655 . O38 Cd6 O10W 167.9(2) 1_655 . O28 Cd6 O10W 85.7(3) . . O38 Cd6 O21 88.27(18) 1_655 . O28 Cd6 O21 88.4(2) . . O10W Cd6 O21 90.8(2) . . O38 Cd6 O19 91.17(17) 1_655 1_655 O28 Cd6 O19 102.2(2) . 1_655 O10W Cd6 O19 87.4(2) . 1_655 O21 Cd6 O19 169.05(17) . 1_655 O38 Cd6 O13 88.29(16) 1_655 . O28 Cd6 O13 164.9(2) . . O10W Cd6 O13 79.7(2) . . O21 Cd6 O13 88.20(17) . . O19 Cd6 O13 80.85(15) 1_655 . O38 Cd6 Cd7 39.83(12) 1_655 1_545 O28 Cd6 Cd7 83.19(19) . 1_545 O10W Cd6 Cd7 144.21(18) . 1_545 O21 Cd6 Cd7 55.04(14) . 1_545 O19 Cd6 Cd7 128.16(11) 1_655 1_545 O13 Cd6 Cd7 106.75(11) . 1_545 O29 Cd7 O38 87.1(2) 1_565 1_665 O29 Cd7 O16 140.1(3) 1_565 . O38 Cd7 O16 93.69(19) 1_665 . O29 Cd7 O32 91.1(2) 1_565 2_765 O38 Cd7 O32 173.74(17) 1_665 2_765 O16 Cd7 O32 83.8(2) . 2_765 O29 Cd7 O22 124.6(2) 1_565 1_565 O38 Cd7 O22 94.70(17) 1_665 1_565 O16 Cd7 O22 95.1(2) . 1_565 O32 Cd7 O22 91.25(17) 2_765 1_565 O29 Cd7 O11W 73.1(3) 1_565 . O38 Cd7 O11W 83.0(3) 1_665 . O16 Cd7 O11W 67.4(3) . . O32 Cd7 O11W 90.8(3) 2_765 . O22 Cd7 O11W 162.1(3) 1_565 . O29 Cd7 Cd6 65.2(2) 1_565 1_565 O38 Cd7 Cd6 39.49(11) 1_665 1_565 O16 Cd7 Cd6 131.89(15) . 1_565 O32 Cd7 Cd6 143.96(12) 2_765 1_565 O22 Cd7 Cd6 82.01(12) 1_565 1_565 O11W Cd7 Cd6 106.3(2) . 1_565 O23 Cd8 O12W 117.9(2) . . O23 Cd8 O15 113.4(2) . . O12W Cd8 O15 92.4(2) . . O23 Cd8 O33 83.1(2) . 2_765 O12W Cd8 O33 117.4(2) . 2_765 O15 Cd8 O33 134.92(19) . 2_765 O23 Cd8 O32 137.35(19) . 2_765 O12W Cd8 O32 90.4(2) . 2_765 O15 Cd8 O32 95.20(17) . 2_765 O33 Cd8 O32 54.73(17) 2_765 2_765 O23 Cd8 O14 90.18(19) . . O12W Cd8 O14 144.0(2) . . O15 Cd8 O14 53.89(17) . . O33 Cd8 O14 86.2(2) 2_765 . O32 Cd8 O14 81.63(16) 2_765 . O23 Cd8 C63 109.9(2) . 2_765 O12W Cd8 C63 106.1(2) . 2_765 O15 Cd8 C63 116.35(18) . 2_765 O33 Cd8 C63 27.08(19) 2_765 2_765 O32 Cd8 C63 27.66(18) 2_765 2_765 O14 Cd8 C63 82.38(18) . 2_765 O23 Cd8 C31 104.6(2) . . O12W Cd8 C31 118.0(2) . . O15 Cd8 C31 27.1(2) . . O33 Cd8 C31 110.2(2) 2_765 . O32 Cd8 C31 86.46(17) 2_765 . O14 Cd8 C31 26.95(19) . . C63 Cd8 C31 98.62(19) 2_765 . O24 Cd9 O25 115.0(3) 2_765 . O24 Cd9 O13W 143.1(3) 2_765 . O25 Cd9 O13W 91.0(4) . . O24 Cd9 O31 114.6(2) 2_765 1_565 O25 Cd9 O31 80.0(2) . 1_565 O13W Cd9 O31 94.5(3) . 1_565 O24 Cd9 O26 91.4(3) 2_765 . O25 Cd9 O26 52.7(2) . . O13W Cd9 O26 84.0(4) . . O31 Cd9 O26 132.5(2) 1_565 . O24 Cd9 O30 93.23(19) 2_765 1_565 O25 Cd9 O30 133.4(2) . 1_565 O13W Cd9 O30 85.8(3) . 1_565 O31 Cd9 O30 54.1(2) 1_565 1_565 O26 Cd9 O30 168.3(3) . 1_565 O24 Cd9 C48 103.0(3) 2_765 . O25 Cd9 C48 26.1(3) . . O13W Cd9 C48 89.1(4) . . O31 Cd9 C48 106.1(2) 1_565 . O26 Cd9 C48 26.6(3) . . O30 Cd9 C48 158.9(3) 1_565 . C1 O1 Cd1 100.6(4) . . C1 O2 Cd2 148.4(5) . . C1 O2 Cd1 84.6(4) . . Cd2 O2 Cd1 125.2(2) . . C8 O3 Cd3 126.5(4) . . C8 O4 Cd4 120.3(4) . . C15 O5 Cd3 138.3(4) . 2_666 C15 O6 Cd2 104.2(4) . 2_666 C16 O7 Cd3 88.0(5) . 1_565 C16 O8 Cd3 98.3(4) . 1_565 C9 O9 C6 119.1(5) . . C17 O10 Cd4 126.9(4) . . C17 O11 Cd3 109.6(4) . . C24 O12 Cd5 124.1(4) . 1_655 C24 O13 Cd4 123.9(4) . 1_655 C24 O13 Cd6 123.0(4) . . Cd4 O13 Cd6 97.72(16) 1_655 . C31 O14 Cd1 141.1(4) . 2_666 C31 O14 Cd8 84.5(4) . . Cd1 O14 Cd8 134.4(2) 2_666 . C31 O15 Cd8 98.3(4) . . C32 O16 Cd7 140.4(5) . . C32 O17 Cd5 127.5(5) . 1_665 C25 O18 C22 116.4(5) . . C33 O19 Cd6 116.5(4) . 1_455 C33 O19 Cd4 121.9(4) . . Cd6 O19 Cd4 98.75(16) 1_455 . C40 O21 Cd6 134.2(4) . . C40 O22 Cd7 106.7(4) . 1_545 C47 O23 Cd8 105.0(5) . . C47 O24 Cd9 130.5(4) . 2_765 C48 O25 Cd9 96.0(6) . . C48 O26 Cd9 92.5(6) . . C41 O27 C38 116.9(5) . . C49 O28 Cd6 116.7(5) . . C49 O29 Cd7 142.0(7) . 1_545 C56 O30 Cd9 90.2(4) . 1_545 C56 O31 Cd9 95.2(6) . 1_545 C63 O32 Cd7 142.1(4) . 2_765 C63 O32 Cd8 90.6(4) . 2_765 Cd7 O32 Cd8 126.5(2) 2_765 2_765 C63 O33 Cd8 93.6(5) . 2_765 C64 O34 Cd1 128.6(5) . 1_654 C57 O36 C54 118.4(5) . . Cd3 O37 Cd5 129.2(2) . . Cd3 O37 Cd4 102.61(18) . . Cd5 O37 Cd4 119.0(2) . . Cd3 O37 H37A 109(8) . . Cd5 O37 H37A 94(8) . . Cd4 O37 H37A 97(8) . . Cd6 O38 Cd7 100.68(18) 1_455 1_445 Cd6 O38 Cd5 121.3(2) 1_455 . Cd7 O38 Cd5 114.01(19) 1_445 . Cd6 O38 H38A 100(6) 1_455 . Cd7 O38 H38A 112(6) 1_445 . Cd5 O38 H38A 108(6) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C1 O1 1.261(9) . C1 O2 1.273(8) . C1 C2 1.511(10) . C2 C3 1.393(10) . C2 C7 1.406(9) . C3 C4 1.396(10) . C3 H3 0.9500 . C4 C5 1.390(9) . C4 C8 1.504(9) . C5 C6 1.387(9) . C5 H5 0.9500 . C6 C7 1.379(10) . C6 O9 1.410(7) . C7 H7 0.9500 . C8 O4 1.261(9) . C8 O3 1.270(8) . C9 O9 1.376(8) . C9 C10 1.386(9) . C9 C14 1.395(8) . C10 C11 1.386(9) . C10 H10 0.9500 . C11 C12 1.385(9) . C11 H11 0.9500 . C12 C13 1.392(10) . C12 H12 0.9500 . C13 C14 1.404(9) . C13 C16 1.506(9) . C14 C15 1.505(9) . C15 O5 1.247(8) . C15 O6 1.268(8) . C16 O8 1.236(10) . C16 O7 1.254(9) . C17 O11 1.259(8) . C17 O10 1.267(8) . C17 C18 1.504(9) . C18 C19 1.393(8) . C18 C23 1.403(9) . C19 C20 1.380(9) . C19 H19 0.9500 . C20 C21 1.399(8) . C20 C24 1.502(8) . C21 C22 1.375(9) . C21 H21 0.9500 . C22 C23 1.376(9) . C22 O18 1.404(7) . C23 H23 0.9500 . C24 O12 1.243(8) . C24 O13 1.283(8) . C25 O18 1.381(8) . C25 C26 1.385(9) . C25 C30 1.396(8) . C26 C27 1.385(10) . C26 H26 0.9500 . C27 C28 1.373(10) . C27 H27 0.9500 . C28 C29 1.409(10) . C28 H28 0.9500 . C29 C30 1.399(9) . C29 C32 1.501(10) . C30 C31 1.504(9) . C31 O14 1.252(9) . C31 O15 1.265(9) . C31 Cd8 2.751(6) . C32 O16 1.224(10) . C32 O17 1.258(10) . C33 O20 1.240(8) . C33 O19 1.287(8) . C33 C34 1.506(9) . C34 C35 1.380(9) . C34 C39 1.389(9) . C35 C36 1.387(8) . C35 H35 0.9500 . C36 C37 1.401(9) . C36 C40 1.501(9) . C37 C38 1.382(9) . C37 H37 0.9500 . C38 C39 1.380(9) . C38 O27 1.396(7) . C39 H39 0.9500 . C40 O21 1.253(8) . C40 O22 1.262(8) . C41 C42 1.387(9) . C41 C46 1.389(9) . C41 O27 1.391(8) . C42 C43 1.388(10) . C42 H42 0.9500 . C43 C44 1.387(10) . C43 H43 0.9500 . C44 C45 1.382(9) . C44 H44 0.9500 . C45 C46 1.400(9) . C45 C48 1.501(11) . C46 C47 1.503(8) . C47 O24 1.254(9) . C47 O23 1.253(9) . C48 O25 1.212(11) . C48 O26 1.227(11) . C48 Cd9 2.734(9) . C49 O28 1.244(12) . C49 O29 1.272(11) . C49 C50 1.540(10) . C50 C51 1.378(12) . C50 C55 1.381(10) . C51 C52 1.399(11) . C51 H51 0.9500 . C52 C53 1.397(9) . C52 C56 1.485(11) . C53 C54 1.373(9) . C53 H53 0.9500 . C54 C55 1.389(9) . C54 O36 1.405(7) . C55 H55 0.9500 . C56 O30 1.265(10) . C56 O31 1.268(9) . C57 O36 1.381(8) . C57 C58 1.388(9) . C57 C62 1.399(8) . C58 C59 1.385(9) . C58 H58 0.9500 . C59 C60 1.379(9) . C59 H59 0.9500 . C60 C61 1.389(10) . C60 H60 0.9500 . C61 C62 1.396(10) . C61 C64 1.514(9) . C62 C63 1.505(9) . C63 O33 1.246(8) . C63 O32 1.268(9) . C63 Cd8 2.732(7) 2_765 C64 O34 1.250(10) . C64 O35 1.259(10) . Cd1 O34 2.239(5) 1_456 Cd1 O14 2.271(5) 2_666 Cd1 O1 2.279(5) . Cd1 O1W 2.328(7) . Cd1 O2W 2.363(10) . Cd1 O2 2.618(6) . Cd2 O4W 2.178(8) . Cd2 O6 2.211(5) 2_666 Cd2 O3W 2.251(12) . Cd2 O5W 2.304(6) . Cd2 O2 2.389(5) . Cd3 O37 2.228(5) . Cd3 O5 2.243(5) 2_666 Cd3 O11 2.288(5) . Cd3 O8 2.333(5) 1_545 Cd3 O3 2.344(5) . Cd3 O7 2.541(6) 1_545 Cd4 O37 2.237(4) . Cd4 O4 2.240(5) . Cd4 O13 2.300(4) 1_455 Cd4 O7W 2.309(7) . Cd4 O10 2.323(5) . Cd4 O19 2.403(4) . Cd5 O37 2.235(4) . Cd5 O38 2.237(4) . Cd5 O12 2.244(5) 1_455 Cd5 O17 2.264(5) 1_445 Cd5 O9W 2.334(5) . Cd5 O8W 2.419(8) . Cd6 O38 2.218(4) 1_655 Cd6 O28 2.251(5) . Cd6 O10W 2.253(7) . Cd6 O21 2.278(5) . Cd6 O19 2.316(5) 1_655 Cd6 O13 2.455(4) . Cd6 Cd7 3.4273(7) 1_545 Cd7 O29 2.226(6) 1_565 Cd7 O38 2.234(5) 1_665 Cd7 O16 2.257(5) . Cd7 O32 2.258(5) 2_765 Cd7 O22 2.287(5) 1_565 Cd7 O11W 2.554(11) . Cd8 O23 2.217(5) . Cd8 O12W 2.239(7) . Cd8 O15 2.268(5) . Cd8 O33 2.354(6) 2_765 Cd8 O32 2.405(4) 2_765 Cd8 O14 2.572(5) . Cd9 O24 2.236(6) 2_765 Cd9 O25 2.329(6) . Cd9 O13W 2.360(11) . Cd9 O31 2.363(7) 1_565 Cd9 O26 2.391(6) . Cd9 O30 2.472(5) 1_565 O37 H37A 0.85(2) . O38 H38A 0.84(2) . 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_4 O1 C1 C2 C3 -175.5(7) . . O2 C1 C2 C3 2.8(10) . . O1 C1 C2 C7 2.4(10) . . O2 C1 C2 C7 -179.3(7) . . C7 C2 C3 C4 -1.7(10) . . C1 C2 C3 C4 176.2(6) . . C2 C3 C4 C5 0.5(10) . . C2 C3 C4 C8 177.4(6) . . C3 C4 C5 C6 0.6(9) . . C8 C4 C5 C6 -176.3(6) . . C4 C5 C6 C7 -0.6(10) . . C4 C5 C6 O9 174.3(6) . . C5 C6 C7 C2 -0.6(10) . . O9 C6 C7 C2 -175.3(6) . . C3 C2 C7 C6 1.7(10) . . C1 C2 C7 C6 -176.2(6) . . C5 C4 C8 O4 2.0(9) . . C3 C4 C8 O4 -174.9(6) . . C5 C4 C8 O3 -178.1(6) . . C3 C4 C8 O3 5.0(9) . . O9 C9 C10 C11 179.1(6) . . C14 C9 C10 C11 -1.9(9) . . C9 C10 C11 C12 -1.2(10) . . C10 C11 C12 C13 1.9(10) . . C11 C12 C13 C14 0.6(10) . . C11 C12 C13 C16 -178.4(6) . . O9 C9 C14 C13 -176.6(5) . . C10 C9 C14 C13 4.3(9) . . O9 C9 C14 C15 5.9(8) . . C10 C9 C14 C15 -173.3(6) . . C12 C13 C14 C9 -3.6(9) . . C16 C13 C14 C9 175.4(6) . . C12 C13 C14 C15 173.8(6) . . C16 C13 C14 C15 -7.3(10) . . C9 C14 C15 O5 -96.5(7) . . C13 C14 C15 O5 86.1(8) . . C9 C14 C15 O6 79.3(7) . . C13 C14 C15 O6 -98.1(7) . . C12 C13 C16 O8 -170.0(7) . . C14 C13 C16 O8 11.1(10) . . C12 C13 C16 O7 9.5(10) . . C14 C13 C16 O7 -169.5(6) . . O11 C17 C18 C19 8.1(9) . . O10 C17 C18 C19 -173.6(6) . . O11 C17 C18 C23 -170.0(6) . . O10 C17 C18 C23 8.3(9) . . C23 C18 C19 C20 -0.4(9) . . C17 C18 C19 C20 -178.5(6) . . C18 C19 C20 C21 1.8(9) . . C18 C19 C20 C24 -179.1(5) . . C19 C20 C21 C22 -1.7(9) . . C24 C20 C21 C22 179.2(6) . . C20 C21 C22 C23 0.1(9) . . C20 C21 C22 O18 -179.4(5) . . C21 C22 C23 C18 1.3(9) . . O18 C22 C23 C18 -179.2(5) . . C19 C18 C23 C22 -1.2(9) . . C17 C18 C23 C22 177.0(6) . . C19 C20 C24 O12 4.5(9) . . C21 C20 C24 O12 -176.4(6) . . C19 C20 C24 O13 -176.8(6) . . C21 C20 C24 O13 2.3(9) . . O18 C25 C26 C27 -178.0(7) . . C30 C25 C26 C27 3.7(11) . . C25 C26 C27 C28 -0.9(12) . . C26 C27 C28 C29 -1.3(12) . . C27 C28 C29 C30 0.9(11) . . C27 C28 C29 C32 -177.2(8) . . O18 C25 C30 C29 177.5(6) . . C26 C25 C30 C29 -4.1(10) . . O18 C25 C30 C31 -6.2(9) . . C26 C25 C30 C31 172.3(6) . . C28 C29 C30 C25 1.8(10) . . C32 C29 C30 C25 179.9(7) . . C28 C29 C30 C31 -174.2(7) . . C32 C29 C30 C31 3.8(11) . . C25 C30 C31 O14 88.5(8) . . C29 C30 C31 O14 -95.3(8) . . C25 C30 C31 O15 -87.1(8) . . C29 C30 C31 O15 89.0(8) . . C30 C29 C32 O16 -10.5(13) . . C28 C29 C32 O16 167.5(8) . . C30 C29 C32 O17 167.5(8) . . C28 C29 C32 O17 -14.4(13) . . O20 C33 C34 C35 -1.0(10) . . O19 C33 C34 C35 178.4(6) . . O20 C33 C34 C39 179.4(7) . . O19 C33 C34 C39 -1.2(9) . . C39 C34 C35 C36 3.1(9) . . C33 C34 C35 C36 -176.6(6) . . C34 C35 C36 C37 -0.7(9) . . C34 C35 C36 C40 179.8(5) . . C35 C36 C37 C38 -1.7(9) . . C40 C36 C37 C38 177.7(6) . . C36 C37 C38 C39 1.9(9) . . C36 C37 C38 O27 178.9(5) . . C37 C38 C39 C34 0.4(10) . . O27 C38 C39 C34 -176.7(6) . . C35 C34 C39 C38 -2.9(9) . . C33 C34 C39 C38 176.7(6) . . C35 C36 C40 O21 -172.3(6) . . C37 C36 C40 O21 8.3(9) . . C35 C36 C40 O22 10.8(9) . . C37 C36 C40 O22 -168.7(6) . . C46 C41 C42 C43 1.8(10) . . O27 C41 C42 C43 178.7(6) . . C41 C42 C43 C44 -1.5(11) . . C42 C43 C44 C45 -0.4(11) . . C43 C44 C45 C46 2.0(11) . . C43 C44 C45 C48 -179.2(9) . . C42 C41 C46 C45 -0.2(10) . . O27 C41 C46 C45 -177.3(6) . . C42 C41 C46 C47 176.1(6) . . O27 C41 C46 C47 -0.9(9) . . C44 C45 C46 C41 -1.7(10) . . C48 C45 C46 C41 179.5(8) . . C44 C45 C46 C47 -177.8(7) . . C48 C45 C46 C47 3.4(12) . . C41 C46 C47 O24 99.7(8) . . C45 C46 C47 O24 -84.1(8) . . C41 C46 C47 O23 -78.0(8) . . C45 C46 C47 O23 98.2(8) . . C44 C45 C48 O25 173.6(11) . . C46 C45 C48 O25 -7.6(17) . . C44 C45 C48 O26 1.5(18) . . C46 C45 C48 O26 -179.7(11) . . O28 C49 C50 C51 179.2(7) . . O29 C49 C50 C51 0.3(10) . . O28 C49 C50 C55 -3.3(10) . . O29 C49 C50 C55 177.8(7) . . C55 C50 C51 C52 -0.4(10) . . C49 C50 C51 C52 177.1(6) . . C50 C51 C52 C53 -1.1(10) . . C50 C51 C52 C56 179.2(6) . . C51 C52 C53 C54 2.1(9) . . C56 C52 C53 C54 -178.2(6) . . C52 C53 C54 C55 -1.8(10) . . C52 C53 C54 O36 -176.5(6) . . C51 C50 C55 C54 0.8(10) . . C49 C50 C55 C54 -176.8(6) . . C53 C54 C55 C50 0.3(10) . . O36 C54 C55 C50 175.3(6) . . C53 C52 C56 O30 0.4(10) . . C51 C52 C56 O30 -179.9(7) . . C53 C52 C56 O31 178.8(7) . . C51 C52 C56 O31 -1.6(10) . . O36 C57 C58 C59 -176.9(6) . . C62 C57 C58 C59 0.6(9) . . C57 C58 C59 C60 0.5(10) . . C58 C59 C60 C61 -0.1(10) . . C59 C60 C61 C62 -1.4(10) . . C59 C60 C61 C64 179.2(6) . . C60 C61 C62 C57 2.5(9) . . C64 C61 C62 C57 -178.2(6) . . C60 C61 C62 C63 175.6(6) . . C64 C61 C62 C63 -5.1(10) . . O36 C57 C62 C61 175.7(5) . . C58 C57 C62 C61 -2.1(9) . . O36 C57 C62 C63 2.4(8) . . C58 C57 C62 C63 -175.4(6) . . C61 C62 C63 O33 -65.3(9) . . C57 C62 C63 O33 107.8(8) . . C61 C62 C63 O32 116.0(7) . . C57 C62 C63 O32 -70.9(8) . . C60 C61 C64 O34 143.5(8) . . C62 C61 C64 O34 -35.9(10) . . C60 C61 C64 O35 -33.6(11) . . C62 C61 C64 O35 147.0(9) . . O2 C1 O1 Cd1 -5.8(8) . . C2 C1 O1 Cd1 172.5(5) . . O1 C1 O2 Cd2 -157.3(7) . . C2 C1 O2 Cd2 24.5(14) . . O1 C1 O2 Cd1 4.9(7) . . C2 C1 O2 Cd1 -173.2(6) . . O4 C8 O3 Cd3 65.1(9) . . C4 C8 O3 Cd3 -114.8(6) . . O3 C8 O4 Cd4 -35.2(9) . . C4 C8 O4 Cd4 144.7(5) . . O6 C15 O5 Cd3 175.9(4) . 2_666 C14 C15 O5 Cd3 -8.5(10) . 2_666 O5 C15 O6 Cd2 -6.4(7) . 2_666 C14 C15 O6 Cd2 177.7(4) . 2_666 O8 C16 O7 Cd3 1.2(7) . 1_565 C13 C16 O7 Cd3 -178.2(6) . 1_565 O7 C16 O8 Cd3 -1.4(8) . 1_565 C13 C16 O8 Cd3 178.1(5) . 1_565 C10 C9 O9 C6 -7.9(9) . . C14 C9 O9 C6 173.0(6) . . C7 C6 O9 C9 -78.4(8) . . C5 C6 O9 C9 106.6(7) . . O11 C17 O10 Cd4 -69.1(9) . . C18 C17 O10 Cd4 112.7(6) . . O10 C17 O11 Cd3 -2.2(8) . . C18 C17 O11 Cd3 176.0(4) . . O13 C24 O12 Cd5 20.3(9) . 1_655 C20 C24 O12 Cd5 -161.1(4) . 1_655 O12 C24 O13 Cd4 -77.0(8) . 1_655 C20 C24 O13 Cd4 104.3(5) . 1_655 O12 C24 O13 Cd6 52.0(8) . . C20 C24 O13 Cd6 -126.7(5) . . O15 C31 O14 Cd1 173.4(5) . 2_666 C30 C31 O14 Cd1 -1.9(10) . 2_666 Cd8 C31 O14 Cd1 -179.6(6) . 2_666 O15 C31 O14 Cd8 -7.0(6) . . C30 C31 O14 Cd8 177.7(5) . . O14 C31 O15 Cd8 8.0(7) . . C30 C31 O15 Cd8 -176.5(4) . . O17 C32 O16 Cd7 20.6(17) . . C29 C32 O16 Cd7 -161.5(6) . . O16 C32 O17 Cd5 -41.8(14) . 1_665 C29 C32 O17 Cd5 140.3(6) . 1_665 C26 C25 O18 C22 10.8(10) . . C30 C25 O18 C22 -170.9(6) . . C23 C22 O18 C25 78.8(8) . . C21 C22 O18 C25 -101.7(7) . . O20 C33 O19 Cd6 -72.2(8) . 1_455 C34 C33 O19 Cd6 108.5(5) . 1_455 O20 C33 O19 Cd4 48.5(9) . . C34 C33 O19 Cd4 -130.9(5) . . O22 C40 O21 Cd6 -67.2(9) . . C36 C40 O21 Cd6 115.9(6) . . O21 C40 O22 Cd7 -6.3(7) . 1_545 C36 C40 O22 Cd7 170.5(4) . 1_545 O24 C47 O23 Cd8 14.3(8) . . C46 C47 O23 Cd8 -168.1(4) . . O23 C47 O24 Cd9 -161.5(5) . 2_765 C46 C47 O24 Cd9 21.0(9) . 2_765 O26 C48 O25 Cd9 -7.2(15) . . C45 C48 O25 Cd9 -179.5(10) . . O25 C48 O26 Cd9 7.0(14) . . C45 C48 O26 Cd9 179.1(11) . . C42 C41 O27 C38 30.6(9) . . C46 C41 O27 C38 -152.4(6) . . C39 C38 O27 C41 -120.3(6) . . C37 C38 O27 C41 62.6(8) . . O29 C49 O28 Cd6 -15.8(11) . . C50 C49 O28 Cd6 165.4(5) . . O28 C49 O29 Cd7 38.2(15) . 1_545 C50 C49 O29 Cd7 -143.0(8) . 1_545 O31 C56 O30 Cd9 0.3(7) . 1_545 C52 C56 O30 Cd9 178.6(6) . 1_545 O30 C56 O31 Cd9 -0.3(8) . 1_545 C52 C56 O31 Cd9 -178.6(6) . 1_545 O33 C63 O32 Cd7 172.0(5) . 2_765 C62 C63 O32 Cd7 -9.3(11) . 2_765 Cd8 C63 O32 Cd7 169.0(7) 2_765 2_765 O33 C63 O32 Cd8 3.0(7) . 2_765 C62 C63 O32 Cd8 -178.3(5) . 2_765 O32 C63 O33 Cd8 -3.1(7) . 2_765 C62 C63 O33 Cd8 178.2(5) . 2_765 O35 C64 O34 Cd1 -22.1(14) . 1_654 C61 C64 O34 Cd1 161.1(5) . 1_654 C58 C57 O36 C54 -2.5(9) . . C62 C57 O36 C54 179.8(5) . . C53 C54 O36 C57 -71.7(8) . . C55 C54 O36 C57 113.2(6) . . loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.209 0.565 0.340 49 9 ' ' 2 0.500 0.500 0.000 146 34 ' ' 3 0.790 0.435 0.660 49 9 ' '