#------------------------------------------------------------------------------ #$Date: 2021-05-20 04:59:10 +0300 (Thu, 20 May 2021) $ #$Revision: 265353 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/74/7707447.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_7707447 loop_ _publ_author_name 'Szczepkowska, Anna M.' 'Janeta, Mateusz' 'Siczek, Mi\/losz' 'Tylus, W\/lodzimierz' 'Trzeciak, Anna M.' 'Bury, Wojciech' _publ_section_title ; Immobilization of Rh(i) precursor in a porphyrin metal--organic framework -- turning on the catalytic activity ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D1DT00518A _journal_year 2021 _chemical_formula_moiety 'C219 H124 Cl3 N12 O35 Rh3 Zr6, 28(H2 O)' _chemical_formula_sum 'C219 H124 Cl3 N12 O62 Rh3 Zr6' _chemical_formula_weight 4877.99 _space_group_crystal_system cubic _space_group_IT_number 221 _space_group_name_Hall '-P 4 2 3' _space_group_name_H-M_alt 'P m -3 m' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2018/1 _audit_update_record ; 2021-04-14 deposited with the CCDC. 2021-05-04 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 1 _cell_length_a 25.388(3) _cell_length_b 25.388(3) _cell_length_c 25.388(3) _cell_measurement_reflns_used 21757 _cell_measurement_temperature 100(2) _cell_measurement_theta_max 35.78 _cell_measurement_theta_min 1.8 _cell_volume 16364(3) _computing_cell_refinement 'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)' _computing_data_collection 'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)' _computing_data_reduction 'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)' _computing_publication_material 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)' _computing_structure_solution 'SHELXS (Sheldrick, 2018)' _diffrn_ambient_temperature 100(2) _diffrn_detector 'Hybrid Pixel Array Detector' _diffrn_detector_area_resol_mean 10.0000 _diffrn_detector_type 'HyPix-Arc 150' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device_type 'XtaLAB Synergy R, DW system, HyPix-Arc 150' _diffrn_measurement_method /w _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0532 _diffrn_reflns_av_unetI/netI 0.0163 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_h_min -32 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_k_min -32 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_number 47220 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.497 _diffrn_reflns_theta_min 1.794 _diffrn_source 'Rotating-anode X-ray tube' _diffrn_source_type 'Rigaku (Mo) X-ray Source' _exptl_absorpt_coefficient_mu 0.206 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.818 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour purple _exptl_crystal_density_diffrn 0.495 _exptl_crystal_description plate _exptl_crystal_F_000 2444 _exptl_crystal_size_max 0.185 _exptl_crystal_size_mid 0.174 _exptl_crystal_size_min 0.028 _refine_diff_density_max 1.097 _refine_diff_density_min -1.425 _refine_diff_density_rms 0.130 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.234 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 133 _refine_ls_number_reflns 3663 _refine_ls_number_restraints 3 _refine_ls_restrained_S_all 1.234 _refine_ls_R_factor_all 0.1155 _refine_ls_R_factor_gt 0.0901 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1571P)^2^+27.5877P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2518 _refine_ls_wR_factor_ref 0.3109 _reflns_Friedel_coverage 0.000 _reflns_number_gt 2867 _reflns_number_total 3663 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1dt00518a2.cif _cod_data_source_block aww392a _cod_original_cell_volume 16364(6) _cod_original_formula_sum 'C219 H124.00 Cl3 N12 O62 Rh3 Zr6' _cod_database_code 7707447 _shelx_shelxl_version_number 2018/1 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_res_file ; TITL aww392 in Pm-3m #221 aww392a.res created by SHELXL-2018/1 at 14:27:56 on 14-Apr-2021 REM reset to Pm-3m #221 CELL 0.71073 25.388 25.388 25.388 90 90 90 ZERR 0.99984 0.003 0.003 0.003 0 0 0 LATT 1 SYMM -Y,+X,+Z SYMM -X,-Y,+Z SYMM +Y,-X,+Z SYMM +X,-Z,+Y SYMM +X,-Y,-Z SYMM +X,+Z,-Y SYMM +Z,+Y,-X SYMM -X,+Y,-Z SYMM -Z,+Y,+X SYMM +Z,+X,+Y SYMM +Y,+Z,+X SYMM -Y,-Z,+X SYMM +Z,-X,-Y SYMM -Y,+Z,-X SYMM -Z,-X,+Y SYMM -Z,+X,-Y SYMM +Y,-Z,-X SYMM +Y,+X,-Z SYMM -Y,-X,-Z SYMM -X,+Z,+Y SYMM -X,-Z,-Y SYMM +Z,-Y,+X SYMM -Z,-Y,-X SFAC C H Cl N O Rh Zr UNIT 219 124 3 12 61.97 3 6 DFIX 2.2 Rh1 Cl1 DFIX 1.2 0.001 O11 C11 DFIX 1.8 0.01 C11 Rh1 L.S. 10 PLAN 99 TEMP -173 BIND C85 C75B BIND -1 1 BIND -2 2 fmap 2 acta OMIT -4 55 WGHT 0.157100 27.587700 FVAR 0.25984 RH1 6 0.500000 0.500000 0.000000 10.02083 0.04790 0.04790 = 0.82099 0.00000 0.00000 0.00000 CL1 3 0.500000 0.500000 0.087002 10.02083 0.12431 O11 5 0.500000 0.500000 0.118172 10.02083 0.08495 C11 1 0.500000 0.500000 0.070905 10.02083 0.08185 RH2 6 0.500000 0.500000 0.058246 10.04167 0.28267 C95 1 0.876008 0.876008 0.000000 10.25000 0.03575 0.03575 = 0.04686 0.00000 0.00000 -0.00747 O15 5 0.923592 0.859774 0.000000 10.50000 0.03041 0.03495 = 0.04086 0.00000 0.00000 -0.00589 ZR1 7 1.000000 0.902124 0.000000 10.12500 0.02327 0.02074 = 0.02327 0.00000 0.00000 0.00000 PART 1 C1A 1 0.542151 0.612535 0.000000 10.20000 0.04636 C2A 1 0.526735 0.666454 0.000000 10.20000 0.04778 AFIX 43 H2A 2 0.549265 0.696330 0.000000 10.20000 -1.20000 AFIX 0 C5A 1 0.595690 0.595690 0.000000 10.10000 0.04380 C15A 1 0.637841 0.637841 0.000000 10.10000 0.04489 PART 0 PART -1 C25A 1 0.675066 0.640236 -0.040558 10.20000 0.04224 AFIX 43 H25A 2 0.674335 0.615694 -0.068796 10.20000 -1.20000 AFIX 0 C35A 1 0.711984 0.678305 -0.038471 10.20000 0.04718 AFIX 43 H35A 2 0.737501 0.679367 -0.065820 10.20000 -1.20000 AFIX 0 PART 0 PART 1 C45A 1 0.715195 0.715195 0.000000 10.10000 0.04037 C55A 1 0.756976 0.756976 0.000000 10.10000 0.02813 C65A 1 0.744450 0.809207 0.000000 10.20000 0.04629 AFIX 43 H65A 2 0.708340 0.819020 0.000000 10.20000 -1.20000 AFIX 0 C75A 1 0.781655 0.847878 0.000000 10.20000 0.04273 AFIX 43 H75A 2 0.771279 0.883830 0.000000 10.20000 -1.20000 AFIX 0 PART 0 C85 1 0.834733 0.834733 0.000000 10.25000 0.03417 0.03417 = 0.10714 0.00000 0.00000 -0.00556 PART 1 N1A 4 0.500000 0.581228 0.000000 10.10000 0.04403 O3 5 0.944821 0.944821 0.055179 10.08333 0.02209 0.02209 = 0.02209 0.00677 0.00677 -0.00677 AFIX 13 H3 2 0.922080 0.922080 0.077920 10.08333 -1.20000 AFIX 0 PART 0 PART -2 C1B 1 0.542332 0.612110 0.029136 10.30000 0.05993 C2B 1 0.527221 0.665326 0.028692 10.30000 0.05999 AFIX 3 H2B 2 0.549591 0.695356 0.028682 10.30000 -1.20000 AFIX 66 PART 0 PART 2 C15B 1 0.638399 0.638399 0.026013 10.15000 0.05637 PART 0 PART -2 C25B 1 0.675338 0.636170 -0.014336 10.15000 0.04456 AFIX 43 H25B 2 0.672672 0.609751 -0.040701 10.15000 -1.20000 AFIX 65 C35B 1 0.716178 0.672591 -0.016114 10.15000 0.05189 AFIX 43 H35B 2 0.741424 0.671062 -0.043691 10.15000 -1.20000 AFIX 65 C45B 1 0.720079 0.711251 0.022458 10.15000 0.05249 C25C 1 0.683141 0.713490 0.062808 10.15000 0.06565 AFIX 43 H25C 2 0.685807 0.739912 0.089170 10.15000 -1.20000 AFIX 65 C35C 1 0.642300 0.677068 0.064586 10.15000 0.07407 AFIX 43 H35C 2 0.617053 0.678601 0.092162 10.15000 -1.20000 AFIX 0 C55B 1 0.755061 0.758813 0.022967 10.15000 0.05912 C65B 1 0.744634 0.809379 0.026305 10.30000 0.04704 AFIX 43 H65B 2 0.709231 0.820404 0.031330 10.30000 -1.20000 AFIX 0 C75B 1 0.784212 0.847291 0.022660 10.30000 0.04534 AFIX 43 H75B 2 0.777781 0.881918 0.035302 10.30000 -1.20000 AFIX 0 PART 0 PART 2 N1B 4 0.500000 0.581777 0.028178 10.15000 0.05135 O31 5 1.041658 0.958342 -0.041658 10.08333 0.01774 0.01774 = 0.01774 -0.00297 0.00297 0.00297 PART 0 PART 1 O1W 5 0.871647 0.871647 0.128353 10.08333 0.08988 0.08988 = 0.08988 0.01679 0.01679 -0.01679 PART 0 PART 3 O3W 5 0.741902 1.000000 0.000000 10.03125 0.02064 0.17811 = 0.17811 0.00000 0.00000 0.00000 PART 0 PART 1 O5W 5 0.722895 0.830539 0.169461 10.05000 0.18270 PART 0 PART 2 O2W 5 0.829618 0.864301 0.135699 10.05000 0.13021 PART 0 PART 4 O8W 5 0.660973 0.925691 0.074309 10.05000 0.15576 PART 0 PART 2 O4W 5 0.722989 1.000000 0.022668 10.05000 0.11756 PART 0 PART 3 O7W 5 0.708865 0.880650 0.119350 10.02500 0.11238 PART 0 PART 2 O6W 5 0.721820 0.854326 0.145674 10.02500 0.15205 C1 1 0.595392 0.595392 0.030097 10.15000 0.06506 PART 0 PART -1 O9W 5 0.813637 0.576417 -0.037615 10.10000 0.21966 PART 0 PART 2 O1 5 0.850313 0.850313 0.149687 10.05556 0.15914 part 3 O10W 5 0.901131 0.901131 0.098869 10.04167 0.03617 HKLF 4 REM aww392 in Pm-3m #221 REM R1 = 0.0901 for 2867 Fo > 4sig(Fo) and 0.1155 for all 3663 data REM 133 parameters refined using 3 restraints END WGHT 0.1574 27.6476 REM Highest difference peak 1.097, deepest hole -1.425, 1-sigma level 0.130 Q1 1 0.5000 0.5850 0.0643 10.50000 0.05 0.89 Q2 1 0.5000 0.5000 0.1526 10.12500 0.05 0.73 Q3 1 0.5000 0.6418 0.1301 10.50000 0.05 0.59 Q4 1 0.5418 0.6119 0.0672 11.00000 0.05 0.56 Q5 1 0.6764 0.8990 0.1010 10.50000 0.05 0.56 Q6 1 0.7248 1.0000 0.0000 10.12500 0.05 0.54 Q7 1 0.8601 0.9039 0.1246 11.00000 0.05 0.53 Q8 1 0.4231 0.5000 0.1070 10.50000 0.05 0.50 Q9 1 0.5262 0.6623 0.0652 11.00000 0.05 0.45 Q10 1 0.5000 0.5000 0.1019 10.12500 0.05 0.44 Q11 1 0.5000 0.5414 0.0000 10.25000 0.05 0.44 Q12 1 0.5966 0.5966 0.0707 10.50000 0.05 0.43 Q13 1 0.6395 0.6395 0.0574 10.50000 0.05 0.42 Q14 1 0.9395 0.8331 0.0000 10.50000 0.05 0.41 Q15 1 0.7284 0.8139 0.1340 11.00000 0.05 0.41 Q16 1 0.7240 0.8021 0.1421 11.00000 0.05 0.40 Q17 1 0.4648 0.4648 0.1014 10.50000 0.05 0.40 Q18 1 0.9456 0.8874 0.1126 10.50000 0.05 0.39 Q19 1 0.4738 0.4214 0.1235 11.00000 0.05 0.39 Q20 1 0.7109 0.8070 0.1930 10.50000 0.05 0.39 Q21 1 0.7811 0.6053 -0.0706 11.00000 0.05 0.38 Q22 1 0.4621 0.4845 0.0000 10.50000 0.05 0.38 Q23 1 0.7920 0.5723 -0.0896 11.00000 0.05 0.38 Q24 1 0.5345 0.5907 0.1168 11.00000 0.05 0.37 Q25 1 0.8396 0.8668 0.0959 11.00000 0.05 0.37 Q26 1 0.5276 0.6138 0.1158 11.00000 0.05 0.36 Q27 1 0.6981 0.8521 0.1280 11.00000 0.05 0.36 Q28 1 0.7404 0.9013 0.0987 10.50000 0.05 0.36 Q29 1 0.5000 0.5000 0.1874 10.12500 0.05 0.36 Q30 1 0.6499 0.9071 0.0929 10.50000 0.05 0.36 Q31 1 0.7832 0.5781 -0.0978 11.00000 0.05 0.36 Q32 1 0.5000 0.5577 0.1052 10.50000 0.05 0.35 Q33 1 0.8318 0.8318 0.1854 10.50000 0.05 0.35 Q34 1 0.5000 0.6018 0.1323 10.50000 0.05 0.35 Q35 1 0.8669 0.8401 0.1599 10.50000 0.05 0.35 Q36 1 0.8179 0.8179 0.1635 10.50000 0.05 0.35 Q37 1 0.9145 0.9145 0.1328 10.50000 0.05 0.34 Q38 1 0.7268 0.7943 0.1519 11.00000 0.05 0.34 Q39 1 0.7598 1.0000 0.0000 10.12500 0.05 0.33 Q40 1 0.8093 0.5490 0.0000 10.50000 0.05 0.32 Q41 1 0.5000 0.5505 0.0000 10.25000 0.05 0.31 Q42 1 0.7230 0.8720 0.1722 11.00000 0.05 0.31 Q43 1 0.8425 0.8896 0.1480 11.00000 0.05 0.31 Q44 1 0.7487 0.7580 0.1485 11.00000 0.05 0.31 Q45 1 0.7074 0.8951 0.1374 11.00000 0.05 0.30 Q46 1 0.8053 0.5652 0.0000 10.50000 0.05 0.30 Q47 1 0.8255 0.8829 0.1171 10.50000 0.05 0.30 Q48 1 0.8284 0.8496 0.1236 11.00000 0.05 0.30 Q49 1 0.8056 0.5821 0.0000 10.50000 0.05 0.29 Q50 1 0.8030 0.9006 0.0000 10.50000 0.05 0.29 Q51 1 0.7370 0.7807 0.1687 11.00000 0.05 0.28 Q52 1 0.7037 0.8759 0.0913 11.00000 0.05 0.28 Q53 1 0.7969 0.5515 -0.0667 11.00000 0.05 0.28 Q54 1 0.7457 0.8085 0.0567 11.00000 0.05 0.27 Q55 1 0.6964 0.8280 0.1585 11.00000 0.05 0.27 Q56 1 0.7570 0.7570 0.1613 10.50000 0.05 0.27 Q57 1 0.7971 0.8933 0.1067 10.50000 0.05 0.27 Q58 1 0.9256 0.8699 0.0000 10.50000 0.05 0.26 Q59 1 0.8581 0.9210 0.0913 11.00000 0.05 0.26 Q60 1 0.7182 0.7182 0.0573 10.50000 0.05 0.26 Q61 1 0.8010 0.9065 0.1058 11.00000 0.05 0.25 Q62 1 0.6081 0.6081 0.3919 10.16667 0.05 0.25 Q63 1 0.8092 0.8092 0.1216 10.50000 0.05 0.24 Q64 1 0.8045 0.8288 0.1007 11.00000 0.05 0.24 Q65 1 0.6792 0.9366 0.0634 10.50000 0.05 0.24 Q66 1 0.7942 0.8609 0.1391 10.50000 0.05 0.24 Q67 1 0.8192 0.5900 0.0000 10.50000 0.05 0.24 Q68 1 0.8106 0.8347 0.1048 11.00000 0.05 0.24 Q69 1 0.7603 0.7603 0.1152 10.50000 0.05 0.23 Q70 1 0.5393 0.5618 0.0000 10.50000 0.05 0.23 Q71 1 0.7864 0.8491 0.0574 11.00000 0.05 0.23 Q72 1 0.7406 0.8116 0.2328 11.00000 0.05 0.23 Q73 1 0.8027 0.5179 -0.0295 11.00000 0.05 0.23 Q74 1 0.9055 0.8660 -0.0256 11.00000 0.05 0.23 Q75 1 0.8018 0.5000 -0.0385 10.50000 0.05 0.22 Q76 1 0.8316 0.9137 0.0863 10.50000 0.05 0.22 Q77 1 0.7660 0.8016 0.1984 10.50000 0.05 0.22 Q78 1 0.8071 0.6090 0.0000 10.50000 0.05 0.22 Q79 1 0.7718 0.8842 0.1322 11.00000 0.05 0.22 Q80 1 0.7315 0.7906 0.2200 11.00000 0.05 0.22 Q81 1 0.6248 0.9328 0.0799 11.00000 0.05 0.21 Q82 1 0.7307 0.9027 0.1933 11.00000 0.05 0.21 Q83 1 0.4398 0.4398 0.4398 10.16667 0.05 0.21 Q84 1 0.5514 0.5677 0.0000 10.50000 0.05 0.20 Q85 1 0.7836 0.8830 0.1170 10.50000 0.05 0.20 Q86 1 0.5275 0.5566 0.0431 11.00000 0.05 0.20 Q87 1 0.7534 0.7534 0.0572 10.50000 0.05 0.20 Q88 1 0.7814 0.8081 0.0983 11.00000 0.05 0.20 Q89 1 0.4658 0.4658 0.4173 10.50000 0.05 0.20 Q90 1 0.4267 0.4267 0.3951 10.50000 0.05 0.20 Q91 1 0.7689 0.8530 0.1470 10.50000 0.05 0.20 Q92 1 0.5532 0.5532 0.0656 10.50000 0.05 0.20 Q93 1 0.7687 0.8027 0.1003 11.00000 0.05 0.20 Q94 1 0.5545 0.6039 0.1451 11.00000 0.05 0.19 Q95 1 0.6657 0.6657 0.2045 10.50000 0.05 0.19 Q96 1 0.4294 0.5819 0.4041 11.00000 0.05 0.19 Q97 1 0.7037 0.7037 0.0958 10.50000 0.05 0.19 Q98 1 0.4206 0.5475 0.4206 10.50000 0.05 0.19 Q99 1 0.7814 0.7932 0.2068 10.50000 0.05 0.19 ; _shelx_res_checksum 39164 loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x, z' '-x, -y, z' 'y, -x, z' 'x, -z, y' 'x, -y, -z' 'x, z, -y' 'z, y, -x' '-x, y, -z' '-z, y, x' 'z, x, y' 'y, z, x' '-y, -z, x' 'z, -x, -y' '-y, z, -x' '-z, -x, y' '-z, x, -y' 'y, -z, -x' 'y, x, -z' '-y, -x, -z' '-x, z, y' '-x, -z, -y' 'z, -y, x' '-z, -y, -x' '-x, -y, -z' 'y, -x, -z' 'x, y, -z' '-y, x, -z' '-x, z, -y' '-x, y, z' '-x, -z, y' '-z, -y, x' 'x, -y, z' 'z, -y, -x' '-z, -x, -y' '-y, -z, -x' 'y, z, -x' '-z, x, y' 'y, -z, x' 'z, x, -y' 'z, -x, y' '-y, z, x' '-y, -x, z' 'y, x, z' 'x, -z, -y' 'x, z, y' '-z, y, -x' 'z, y, x' 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 Rh1 Rh 0.500000 0.500000 0.000000 0.31(2) Uani 0.3333 16 d DS T P A . Cl1 Cl 0.500000 0.500000 0.0870(8) 0.124(14) Uiso 0.1666 8 d DS . P . . O11 O 0.500000 0.500000 0.1182(4) 0.085(19) Uiso 0.1666 8 d DS . P A . C11 C 0.500000 0.500000 0.0709(4) 0.08(4) Uiso 0.1666 8 d DS . P A . Rh2 Rh 0.500000 0.500000 0.0582(8) 0.283(10) Uiso 0.3334 8 d S . P A . C95 C 0.87601(19) 0.87601(19) 0.000000 0.0395(15) Uani 1 4 d S T P A . O15 O 0.92359(13) 0.85977(13) 0.000000 0.0354(7) Uani 1 2 d S T P A . Zr1 Zr 1.000000 0.90212(3) 0.000000 0.0224(3) Uani 1 8 d S T P . . C1A C 0.5422(6) 0.6125(6) 0.000000 0.046(3) Uiso 0.4 2 d S . P A 1 C2A C 0.5267(6) 0.6665(6) 0.000000 0.048(3) Uiso 0.4 2 d S . P A 1 H2A H 0.549265 0.696330 0.000000 0.057 Uiso 0.4 2 calc R U P A 1 C5A C 0.5957(6) 0.5957(6) 0.000000 0.044(4) Uiso 0.4 4 d S . P A 1 C15A C 0.6378(6) 0.6378(6) 0.000000 0.045(4) Uiso 0.4 4 d S . P A 1 C25A C 0.6751(7) 0.6402(7) -0.0406(8) 0.042(4) Uiso 0.2 1 d . . P A -1 H25A H 0.674335 0.615694 -0.068796 0.051 Uiso 0.2 1 calc R U P A -1 C35A C 0.7120(8) 0.6783(8) -0.0385(9) 0.047(4) Uiso 0.2 1 d . . P A -1 H35A H 0.737501 0.679367 -0.065820 0.057 Uiso 0.2 1 calc R U P A -1 C45A C 0.7152(5) 0.7152(5) 0.000000 0.040(4) Uiso 0.4 4 d S . P A 1 C55A C 0.7570(4) 0.7570(4) 0.000000 0.028(3) Uiso 0.4 4 d S . P A 1 C65A C 0.7444(6) 0.8092(6) 0.000000 0.046(3) Uiso 0.4 2 d S . P A 1 H65A H 0.708340 0.819020 0.000000 0.056 Uiso 0.4 2 calc R U P A 1 C75A C 0.7817(6) 0.8479(6) 0.000000 0.043(3) Uiso 0.4 2 d S . P A 1 H75A H 0.771279 0.883830 0.000000 0.051 Uiso 0.4 2 calc R U P A 1 C85 C 0.8347(2) 0.8347(2) 0.000000 0.058(2) Uani 1 4 d S T P . . N1A N 0.500000 0.5812(7) 0.000000 0.044(4) Uiso 0.4 4 d S . P A 1 O3 O 0.9448(3) 0.9448(3) 0.0552(3) 0.022(2) Uani 0.5 6 d S T P . 1 H3 H 0.922080 0.922080 0.077920 0.027 Uiso 0.5 6 calc R U P . 1 C1B C 0.5423(7) 0.6121(7) 0.0291(6) 0.060(4) Uiso 0.3 1 d . . P A -2 C2B C 0.5272(6) 0.6653(7) 0.0287(6) 0.060(4) Uiso 0.3 1 d . . P A -2 H2B H 0.549591 0.695356 0.028682 0.072 Uiso 0.3 1 d R U P A -2 C15B C 0.6384(5) 0.6384(5) 0.0260(7) 0.056(5) Uiso 0.3 2 d GS . P A 2 C25B C 0.6753(6) 0.6362(5) -0.0143(5) 0.045(6) Uiso 0.15 1 d G . P A -2 H25B H 0.672672 0.609751 -0.040701 0.053 Uiso 0.15 1 calc R U P A -2 C35B C 0.7162(6) 0.6726(7) -0.0161(6) 0.052(7) Uiso 0.15 1 d G . P A -2 H35B H 0.741424 0.671062 -0.043691 0.062 Uiso 0.15 1 calc R U P A -2 C45B C 0.7201(6) 0.7113(7) 0.0225(7) 0.052(5) Uiso 0.15 1 d G . P A -2 C25C C 0.6831(8) 0.7135(6) 0.0628(7) 0.066(8) Uiso 0.15 1 d G . P A -2 H25C H 0.685807 0.739912 0.089170 0.079 Uiso 0.15 1 calc R U P A -2 C35C C 0.6423(7) 0.6771(4) 0.0646(6) 0.074(10) Uiso 0.15 1 d G . P A -2 H35C H 0.617053 0.678601 0.092162 0.089 Uiso 0.15 1 calc R U P A -2 C55B C 0.755(4) 0.759(4) 0.0230(9) 0.059(8) Uiso 0.15 1 d . . P A -2 C65B C 0.7446(6) 0.8094(5) 0.0263(5) 0.047(3) Uiso 0.3 1 d . . P A -2 H65B H 0.709231 0.820404 0.031330 0.056 Uiso 0.3 1 calc R U P A -2 C75B C 0.7842(6) 0.8473(6) 0.0227(6) 0.045(3) Uiso 0.3 1 d . . P A -2 H75B H 0.777781 0.881918 0.035302 0.054 Uiso 0.3 1 calc R U P A -2 N1B N 0.500000 0.5818(7) 0.0282(7) 0.051(4) Uiso 0.3 2 d S . P A 2 O31 O 1.0417(3) 0.9583(3) -0.0417(3) 0.018(2) Uani 0.5 6 d S T P . 2 O1W O 0.8716(5) 0.8716(5) 0.1284(5) 0.090(6) Uani 0.5 6 d S T P B 1 O3W O 0.7419(18) 1.000000 0.000000 0.13(3) Uani 0.25 8 d S T P C 3 O5W O 0.723(6) 0.831(4) 0.169(4) 0.18(5) Uiso 0.1 2 d S . P D 1 O2W O 0.830(5) 0.864(3) 0.136(3) 0.13(3) Uiso 0.1 2 d S . P . 2 O8W O 0.661(4) 0.926(3) 0.074(3) 0.16(4) Uiso 0.1 2 d S . P E 4 O4W O 0.723(3) 1.000000 0.023(3) 0.12(3) Uiso 0.1 2 d S . P . 2 O7W O 0.709(6) 0.881(5) 0.119(5) 0.11(5) Uiso 0.05 2 d S . P F 3 O6W O 0.722(10) 0.854(8) 0.146(8) 0.15(8) Uiso 0.05 2 d S . P G 2 C1 C 0.5954(7) 0.5954(7) 0.0301(10) 0.065(6) Uiso 0.3 2 d S . P A 2 O9W O 0.814(4) 0.576(4) -0.038(4) 0.22(4) Uiso 0.1 1 d . . P H -1 O1 O 0.850(2) 0.850(2) 0.150(2) 0.16(3) Uiso 0.3334 6 d S . P . 2 O10W O 0.9011(5) 0.9011(5) 0.0989(5) 0.036(5) Uiso 0.25 6 d S . P I 3 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 Rh1 0.048(3) 0.048(3) 0.82(6) 0.000 0.000 0.000 C95 0.036(2) 0.036(2) 0.047(4) 0.000 0.000 -0.007(3) O15 0.0304(16) 0.0350(17) 0.0409(18) 0.000 0.000 -0.0059(13) Zr1 0.0233(3) 0.0207(4) 0.0233(3) 0.000 0.000 0.000 C85 0.034(2) 0.034(2) 0.107(7) 0.000 0.000 -0.006(3) O3 0.022(2) 0.022(2) 0.022(2) 0.007(2) 0.007(2) -0.007(2) O31 0.018(2) 0.018(2) 0.018(2) -0.003(2) 0.003(2) 0.003(2) O1W 0.090(6) 0.090(6) 0.090(6) 0.017(6) 0.017(6) -0.017(6) O3W 0.02(2) 0.18(5) 0.18(5) 0.000 0.000 0.000 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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Rh Rh -1.1178 0.9187 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Rh2 Rh1 Rh2 180.0 25_665 . ? Rh2 Rh1 C11 0.000(1) 25_665 25_665 ? Rh2 Rh1 C11 180.0 . 25_665 ? Rh2 Rh1 C11 180.0 25_665 . ? Rh2 Rh1 C11 0.000(2) . . ? C11 Rh1 C11 180.0 25_665 . ? Rh2 Rh1 N1A 90.000(2) 25_665 26_565 ? Rh2 Rh1 N1A 90.000(2) . 26_565 ? C11 Rh1 N1A 90.000(1) 25_665 26_565 ? C11 Rh1 N1A 90.000(1) . 26_565 ? Rh2 Rh1 N1A 90.000(2) 25_665 2_655 ? Rh2 Rh1 N1A 90.000(2) . 2_655 ? C11 Rh1 N1A 90.000(1) 25_665 2_655 ? C11 Rh1 N1A 90.000(1) . 2_655 ? N1A Rh1 N1A 180.0 26_565 2_655 ? Rh2 Rh1 N1A 90.0 25_665 25_665 ? Rh2 Rh1 N1A 90.0 . 25_665 ? C11 Rh1 N1A 90.0 25_665 25_665 ? C11 Rh1 N1A 90.0 . 25_665 ? N1A Rh1 N1A 90.000(1) 26_565 25_665 ? N1A Rh1 N1A 90.000(1) 2_655 25_665 ? Rh2 Rh1 N1A 90.0 25_665 . ? Rh2 Rh1 N1A 90.0 . . ? C11 Rh1 N1A 90.0 25_665 . ? C11 Rh1 N1A 90.0 . . ? N1A Rh1 N1A 90.000(1) 26_565 . ? N1A Rh1 N1A 90.000(1) 2_655 . ? N1A Rh1 N1A 180.0 25_665 . ? Rh2 Rh1 N1B 71.0(5) 25_665 28_655 ? Rh2 Rh1 N1B 109.0(5) . 28_655 ? C11 Rh1 N1B 71.0(5) 25_665 28_655 ? C11 Rh1 N1B 109.0(5) . 28_655 ? N1A Rh1 N1B 161.0(5) 26_565 28_655 ? N1A Rh1 N1B 19.0(5) 2_655 28_655 ? N1A Rh1 N1B 90.000(1) 25_665 28_655 ? N1A Rh1 N1B 90.000(2) . 28_655 ? Rh2 Rh1 N1B 109.0(5) 25_665 4_565 ? Rh2 Rh1 N1B 71.0(5) . 4_565 ? C11 Rh1 N1B 109.0(5) 25_665 4_565 ? C11 Rh1 N1B 71.0(5) . 4_565 ? N1A Rh1 N1B 19.0(5) 26_565 4_565 ? N1A Rh1 N1B 161.0(5) 2_655 4_565 ? N1A Rh1 N1B 90.000(1) 25_665 4_565 ? N1A Rh1 N1B 90.000(1) . 4_565 ? N1B Rh1 N1B 180.0(9) 28_655 4_565 ? Rh2 Rh1 N1B 71.0(5) 25_665 25_665 ? Rh2 Rh1 N1B 109.0(5) . 25_665 ? C11 Rh1 N1B 71.0(5) 25_665 25_665 ? C11 Rh1 N1B 109.0(5) . 25_665 ? N1A Rh1 N1B 90.000(1) 26_565 25_665 ? N1A Rh1 N1B 90.000(1) 2_655 25_665 ? N1A Rh1 N1B 19.0(5) 25_665 25_665 ? N1A Rh1 N1B 161.0(5) . 25_665 ? N1B Rh1 N1B 83.9(3) 28_655 25_665 ? N1B Rh1 N1B 96.1(3) 4_565 25_665 ? Rh2 Rh1 N1B 71.0(5) 25_665 27 ? Rh2 Rh1 N1B 109.0(5) . 27 ? C11 Rh1 N1B 71.0(5) 25_665 27 ? C11 Rh1 N1B 109.0(5) . 27 ? N1A Rh1 N1B 90.000(1) 26_565 27 ? N1A Rh1 N1B 90.000(1) 2_655 27 ? N1A Rh1 N1B 161.0(5) 25_665 27 ? N1A Rh1 N1B 19.0(5) . 27 ? N1B Rh1 N1B 83.9(3) 28_655 27 ? N1B Rh1 N1B 96.1(3) 4_565 27 ? N1B Rh1 N1B 142.0(9) 25_665 27 ? Rh2 Cl1 O11 180.0 . . ? Rh2 Cl1 Rh1 0.000(3) . . ? O11 Cl1 Rh1 180.0 . . ? Cl1 O11 C11 0.000(3) . . ? Cl1 O11 Rh2 0.000(3) . . ? C11 O11 Rh2 0.000(1) . . ? O11 C11 Rh1 180.0 . . ? Cl1 Rh2 Rh1 180.0 . . ? Cl1 Rh2 O11 0.000(3) . . ? Rh1 Rh2 O11 180.0 . . ? Cl1 Rh2 N1B 110.2(7) . 3_665 ? Rh1 Rh2 N1B 69.8(7) . 3_665 ? O11 Rh2 N1B 110.2(7) . 3_665 ? Cl1 Rh2 N1B 110.2(7) . 2_655 ? Rh1 Rh2 N1B 69.8(7) . 2_655 ? O11 Rh2 N1B 110.2(7) . 2_655 ? N1B Rh2 N1B 83.2(5) 3_665 2_655 ? Cl1 Rh2 N1B 110.2(7) . 4_565 ? Rh1 Rh2 N1B 69.8(7) . 4_565 ? O11 Rh2 N1B 110.2(7) . 4_565 ? N1B Rh2 N1B 83.2(5) 3_665 4_565 ? N1B Rh2 N1B 139.6(14) 2_655 4_565 ? Cl1 Rh2 N1B 110.2(7) . . ? Rh1 Rh2 N1B 69.8(7) . . ? O11 Rh2 N1B 110.2(7) . . ? N1B Rh2 N1B 139.6(14) 3_665 . ? N1B Rh2 N1B 83.2(5) 2_655 . ? N1B Rh2 N1B 83.2(5) 4_565 . ? Cl1 Rh2 N1A 125.6(5) . 25_665 ? Rh1 Rh2 N1A 54.4(5) . 25_665 ? O11 Rh2 N1A 125.6(5) . 25_665 ? N1B Rh2 N1A 15.5(6) 3_665 25_665 ? N1B Rh2 N1A 78.4(5) 2_655 25_665 ? N1B Rh2 N1A 78.4(5) 4_565 25_665 ? N1B Rh2 N1A 124.2(11) . 25_665 ? Cl1 Rh2 N1A 125.6(5) . 2_655 ? Rh1 Rh2 N1A 54.4(5) . 2_655 ? O11 Rh2 N1A 125.6(5) . 2_655 ? N1B Rh2 N1A 78.4(5) 3_665 2_655 ? N1B Rh2 N1A 15.5(6) 2_655 2_655 ? N1B Rh2 N1A 124.2(11) 4_565 2_655 ? N1B Rh2 N1A 78.4(5) . 2_655 ? N1A Rh2 N1A 70.1(5) 25_665 2_655 ? Cl1 Rh2 N1A 125.6(5) . . ? Rh1 Rh2 N1A 54.4(5) . . ? O11 Rh2 N1A 125.6(5) . . ? N1A Rh2 N1A 108.7(9) 25_665 . ? N1A Rh2 N1A 70.1(5) 2_655 . ? Cl1 Rh2 N1A 125.6(5) . 26_565 ? Rh1 Rh2 N1A 54.4(5) . 26_565 ? O11 Rh2 N1A 125.6(5) . 26_565 ? N1B Rh2 N1A 78.4(5) 3_665 26_565 ? N1B Rh2 N1A 124.2(11) 2_655 26_565 ? N1B Rh2 N1A 15.5(6) 4_565 26_565 ? N1B Rh2 N1A 78.4(5) . 26_565 ? N1A Rh2 N1A 70.1(5) 25_665 26_565 ? N1A Rh2 N1A 108.7(9) 2_655 26_565 ? N1A Rh2 N1A 70.1(5) . 26_565 ? Cl1 Rh2 Rh2 180.0 . 25_665 ? Rh1 Rh2 Rh2 0.000(1) . 25_665 ? O11 Rh2 Rh2 180.0 . 25_665 ? N1A Rh2 Rh2 54.4(5) 25_665 25_665 ? N1A Rh2 Rh2 54.4(5) 2_655 25_665 ? N1A Rh2 Rh2 54.4(5) . 25_665 ? N1A Rh2 Rh2 54.4(5) 26_565 25_665 ? O15 C95 O15 127.7(6) . 19 ? O15 C95 C85 116.2(3) . . ? O15 C95 C85 116.2(3) 19 . ? C95 O15 Zr1 132.2(3) . . ? O31 Zr1 O31 92.7(6) 27 4_575 ? O31 Zr1 O31 61.5(4) 26_575 4_575 ? O31 Zr1 O31 61.5(4) 27 . ? O31 Zr1 O31 92.7(6) 26_575 . ? O31 Zr1 O31 61.5(4) 4_575 . ? O31 Zr1 O15 141.45(6) 27 10_654 ? O31 Zr1 O15 141.45(6) 26_575 10_654 ? O31 Zr1 O15 83.5(3) 4_575 10_654 ? O31 Zr1 O15 83.5(3) . 10_654 ? O15 Zr1 O15 76.41(8) 10_654 30_755 ? O15 Zr1 O15 122.01(18) 10_654 8_656 ? O15 Zr1 O15 76.41(8) 30_755 8_656 ? O31 Zr1 O15 141.45(6) 27 . ? O31 Zr1 O15 83.5(3) 26_575 . ? O31 Zr1 O15 83.5(3) 4_575 . ? O31 Zr1 O15 141.45(6) . . ? O15 Zr1 O15 76.41(8) 10_654 . ? O15 Zr1 O15 122.00(18) 30_755 . ? O15 Zr1 O15 76.41(8) 8_656 . ? O15 Zr1 O3 140.83(6) 10_654 . ? O15 Zr1 O3 140.83(6) 30_755 . ? O15 Zr1 O3 71.9(2) 8_656 . ? O15 Zr1 O3 71.9(2) . . ? O15 Zr1 O3 140.83(6) 10_654 2_755 ? O15 Zr1 O3 71.9(2) 30_755 2_755 ? O15 Zr1 O3 71.9(2) 8_656 2_755 ? O15 Zr1 O3 140.83(6) . 2_755 ? O3 Zr1 O3 76.7(2) . 2_755 ? O31 Zr1 O3 107.7(5) 27 27 ? O31 Zr1 O3 70.6(3) 26_575 27 ? O31 Zr1 O3 15.0(2) 4_575 27 ? O31 Zr1 O3 70.7(3) . 27 ? O15 Zr1 O3 71.9(2) 10_654 27 ? O15 Zr1 O3 140.83(6) 30_755 27 ? O15 Zr1 O3 140.83(6) 8_656 27 ? O15 Zr1 O3 71.9(2) . 27 ? O3 Zr1 O3 76.7(2) . 27 ? O3 Zr1 O3 122.6(5) 2_755 27 ? O15 Zr1 O3 71.9(2) 10_654 28_755 ? O15 Zr1 O3 71.9(2) 30_755 28_755 ? O15 Zr1 O3 140.83(6) 8_656 28_755 ? O15 Zr1 O3 140.83(6) . 28_755 ? O3 Zr1 O3 122.6(5) . 28_755 ? O3 Zr1 O3 76.7(2) 2_755 28_755 ? O3 Zr1 O3 76.7(2) 27 28_755 ? N1A C1A C2A 110.6(13) . . ? N1A C1A C5A 125.9(14) . . ? C2A C1A C5A 123.4(14) . . ? C2A C2A C1A 106.0(8) 30_655 . ? C1A C5A C1A 124.9(18) 19 . ? C1A C5A C15A 117.5(9) 19 . ? C1A C5A C15A 117.5(9) . . ? C25A C15A C5A 120.6(11) . . ? C35A C25A C15A 118.2(19) . . ? C25A C35A C45A 124(2) . . ? C35A C45A C55A 122.1(12) . . ? C65A C55A C65A 117.0(17) . 19 ? C65A C55A C45A 121.5(8) . . ? C65A C55A C45A 121.5(8) 19 . ? C75A C65A C55A 122.6(14) . . ? C65A C75A C85 120.0(13) . . ? C75A C85 C75A 117.8(14) . 19 ? C75A C85 C95 121.1(7) . . ? C75A C85 C95 121.1(7) 19 . ? C75B C85 C95 118.2(6) . . ? C1A N1A C1A 106.8(18) . 30_655 ? C1A N1A Rh1 126.6(9) . . ? C1A N1A Rh1 126.6(9) 30_655 . ? C1A N1A Rh2 119.0(6) . 25_665 ? C1A N1A Rh2 119.0(6) 30_655 25_665 ? Rh1 N1A Rh2 35.6(5) . 25_665 ? C1A N1A Rh2 119.0(6) . . ? C1A N1A Rh2 119.0(6) 30_655 . ? Rh1 N1A Rh2 35.6(5) . . ? Rh2 N1A Rh2 71.3(9) 25_665 . ? Zr1 O3 Zr1 102.2(3) 29_766 26_575 ? Zr1 O3 Zr1 102.2(3) 29_766 . ? Zr1 O3 Zr1 102.2(3) 26_575 . ? N1B C1B C2B 109.8(15) . . ? N1B C1B C1 126.9(17) . . ? C2B C1B C1 123.3(17) . . ? C15B C15B C25B 42.5(6) 27 . ? C15B C15B C35C 134.8(7) 27 . ? C25B C15B C35C 120.0(5) . . ? C15B C15B C1 93.8(11) 27 . ? C25B C15B C1 119.8(12) . . ? C35C C15B C1 120.1(12) . . ? C15B C25B C35B 120.0(4) . . ? C45B C35B C25B 120.0 . . ? C35B C45B C25C 120.0 . . ? C35B C45B C55B 128(3) . . ? C25C C45B C55B 111(3) . . ? C45B C25C C35C 120.0 . . ? C25C C35C C15B 120.00(17) . . ? C65B C55B C45B 132(8) . . ? C55B C65B C75B 122(3) . . ? C65B C75B C85 121.0(12) . . ? C1B N1B N1B 91.1(11) . 27 ? C1B N1B Rh1 123.8(10) . . ? N1B N1B Rh1 71.0(5) 27 . ? C1B N1B Rh2 122.7(10) . . ? N1B N1B Rh2 110.2(7) 27 . ? Rh1 N1B Rh2 39.2(6) . . ? Zr1 O31 Zr1 116.4(2) 2_755 5_564 ? Zr1 O31 Zr1 116.4(2) 2_755 . ? Zr1 O31 Zr1 116.4(2) 5_564 . ? O1 O2W O2W 31(4) . 17_656 ? O4W O4W O4W 45.000(18) 5_564 27 ? O4W O4W O4W 45.000(18) 7_566 27 ? C1B C1 C1 89.0(12) . 27 ? C1B C1 C15B 117.4(11) . . ? C1 C1 C15B 86.2(11) 27 . ? O2W O1 O2W 118(8) 18_566 17_656 ? O2W O1 O2W 118(8) 18_566 . ? O2W O1 O2W 118(8) 17_656 . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Rh1 Rh2 1.48(2) 25_665 ? Rh1 Rh2 1.48(2) . ? Rh1 C11 1.800(9) 25_665 ? Rh1 C11 1.800(9) . ? Rh1 N1A 2.062(18) 26_565 ? Rh1 N1A 2.062(18) 2_655 ? Rh1 N1A 2.062(18) 25_665 ? Rh1 N1A 2.062(18) . ? Rh1 N1B 2.196(18) 28_655 ? Rh1 N1B 2.196(18) 4_565 ? Rh1 N1B 2.196(18) 25_665 ? Rh1 N1B 2.196(18) 27 ? Cl1 Rh2 0.73(3) . ? Cl1 O11 0.79(2) . ? O11 C11 1.2000(10) . ? O11 Rh2 1.52(2) . ? Rh2 N1B 2.21(2) 3_665 ? Rh2 N1B 2.21(2) 2_655 ? Rh2 N1B 2.21(2) 4_565 ? Rh2 N1B 2.21(2) . ? Rh2 N1A 2.538(19) 25_665 ? Rh2 N1A 2.538(19) 2_655 ? Rh2 N1A 2.538(19) . ? Rh2 N1A 2.538(19) 26_565 ? Rh2 Rh2 2.96(4) 25_665 ? C95 O15 1.276(4) . ? C95 O15 1.276(4) 19 ? C95 C85 1.482(10) . ? O15 Zr1 2.218(3) . ? Zr1 O31 2.067(2) 27 ? Zr1 O31 2.067(2) 26_575 ? Zr1 O31 2.067(2) 4_575 ? Zr1 O31 2.067(2) . ? Zr1 O3 2.258(5) . ? Zr1 O3 2.258(5) 2_755 ? Zr1 O3 2.258(5) 27 ? Zr1 O3 2.258(5) 28_755 ? C1A N1A 1.333(17) . ? C1A C2A 1.42(2) . ? C1A C5A 1.425(17) . ? C2A C2A 1.36(3) 30_655 ? C5A C15A 1.51(3) . ? C15A C25A 1.40(2) . ? C25A C35A 1.35(3) . ? C35A C45A 1.36(2) . ? C45A C55A 1.50(2) . ? C55A C65A 1.364(17) . ? C55A C65A 1.364(17) 19 ? C65A C75A 1.36(2) . ? C75A C85 1.388(15) . ? C85 C75B 1.441(15) . ? C1B N1B 1.322(19) . ? C1B C2B 1.40(2) . ? C1B C1 1.41(2) . ? C15B C15B 1.32(3) 27 ? C15B C25B 1.3900 . ? C15B C35C 1.390(8) . ? C15B C1 1.55(3) . ? C25B C35B 1.3900 . ? C35B C45B 1.3900 . ? C45B C25C 1.3900 . ? C45B C55B 1.50(3) . ? C25C C35C 1.3900 . ? C55B C65B 1.31(11) . ? C65B C75B 1.39(2) . ? N1B N1B 1.43(4) 27 ? O2W O1 0.73(11) . ? O2W O2W 1.25(19) 17_656 ? O2W O2W 1.25(19) 18_566 ? O4W O4W 0.81(11) 5_564 ? O4W O4W 0.81(11) 7_566 ? O4W O4W 1.15(16) 27 ? C1 C1 1.53(5) 27 ?