#------------------------------------------------------------------------------ #$Date: 2016-08-07 11:22:58 +0300 (Sun, 07 Aug 2016) $ #$Revision: 185228 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/22/52/7225235.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_7225235 loop_ _publ_author_name 'Guo, Hai-Yang' 'Zhang, Xiao' 'Cui, Xiao-Bing' 'Huo, Qi-Sheng' 'Xu, Ji-Qing' _publ_section_title ; Vanadoantimonates: from discrete clusters to high dimensional aggregates ; _journal_issue 27 _journal_name_full CrystEngComm _journal_page_first 5130 _journal_paper_doi 10.1039/C6CE00616G _journal_volume 18 _journal_year 2016 _chemical_formula_sum 'C18 H90 Cd3 N18 O51 Sb6 V15' _chemical_formula_weight 3206.87 _space_group_crystal_system monoclinic _space_group_IT_number 5 _space_group_name_Hall 'C 2y' _space_group_name_H-M_alt 'C 1 2 1' _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2016-05-11 deposited with the CCDC. 2016-05-13 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 125.36(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 18.188(4) _cell_length_b 22.992(5) _cell_length_c 14.357(3) _cell_measurement_reflns_used 20603 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.53 _cell_measurement_theta_min 2.99 _cell_volume 4896(3) _computing_cell_refinement 'Bruker XSCANS' _computing_data_collection 'Bruker XSCANS' _computing_data_reduction 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_molecular_graphics 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_publication_material 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _computing_structure_solution 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker P4' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.1110 _diffrn_reflns_av_unetI/netI 0.1541 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 24039 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.484 _diffrn_reflns_theta_min 2.992 _exptl_absorpt_coefficient_mu 3.698 _exptl_absorpt_correction_T_max 1.0000 _exptl_absorpt_correction_T_min 0.0547 _exptl_absorpt_correction_type empirical _exptl_crystal_colour black _exptl_crystal_density_diffrn 2.175 _exptl_crystal_description bulk _exptl_crystal_F_000 3054 _exptl_crystal_size_max 0.220 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.150 _refine_diff_density_max 1.925 _refine_diff_density_min -1.181 _refine_diff_density_rms 0.254 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.11(9) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.022 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 513 _refine_ls_number_reflns 10856 _refine_ls_number_restraints 50 _refine_ls_restrained_S_all 1.020 _refine_ls_R_factor_all 0.1059 _refine_ls_R_factor_gt 0.0830 _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^)+(0.1165P)^2^+16.9675P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2124 _refine_ls_wR_factor_ref 0.2305 _reflns_Friedel_coverage 0.953 _reflns_Friedel_fraction_full 0.999 _reflns_Friedel_fraction_max 0.995 _reflns_number_gt 7941 _reflns_number_total 10856 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c6ce00616g2.cif _cod_data_source_block shelx_1 _cod_depositor_comments 'Adding full bibliography for 7225235--7225239.cif.' _cod_original_cell_volume 4896(2) _cod_database_code 7225235 _shelx_shelxl_version_number 2014/7 _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 0.497 _shelx_estimated_absorpt_t_max 0.607 _shelx_res_file ; shelx.res created by SHELXL-2014/7 TITL K in C2 CELL 0.71073 18.1876 22.9924 14.3568 90.000 125.364 90.000 ZERR 2.00 0.0036 0.0046 0.0029 0.000 0.030 0.000 LATT -7 SYMM -X, Y, -Z SFAC C H N O V CD SB UNIT 36 180 36 102 30 6 12 L.S. 14 BOND FMAP 2 PLAN 30 dang 3.30 0.01 cd2 c9 dfix 2.80 0.01 o4w o9w TWIN acta delu 0.02 c7 c8 dfix 1.45 0.01 c1 c2 c5 c6 c7 c8 c8 n10 n9 c9 ISOR 0.001 o1w o2w o4w o5w o6w o7w c8 SIZE 0.22*0.20*0.15 WGHT 0.116500 16.967501 BASF 0.11435 FVAR 0.15457 SB1 7 1.499068 1.490948 1.665200 11.00000 0.03634 0.04126 = 0.02808 0.00172 0.01970 0.00072 SB2 7 1.615646 1.383638 1.881014 11.00000 0.03228 0.03292 = 0.03353 -0.00056 0.01820 0.00415 SB3 7 1.411842 1.736245 2.018899 11.00000 0.05716 0.03351 = 0.05373 0.00177 0.03789 0.00820 CD1 6 1.286443 1.198262 1.721578 11.00000 0.04772 0.05854 = 0.05043 -0.01649 0.02753 -0.01339 V7 5 1.500000 1.368753 2.000000 10.50000 0.02768 0.02675 = 0.02330 0.00000 0.01189 0.00000 V6 5 1.283393 1.454419 1.861414 11.00000 0.02332 0.03767 = 0.02818 -0.00065 0.01286 -0.00180 V5 5 1.376313 1.417339 1.761799 11.00000 0.02668 0.03110 = 0.02311 -0.00216 0.00945 -0.00303 V4 5 1.328674 1.543561 1.683436 11.00000 0.02532 0.03603 = 0.02499 0.00251 0.01127 0.00170 V3 5 1.305482 1.534846 2.045516 11.00000 0.02551 0.04006 = 0.03427 -0.00159 0.01824 0.00216 V2 5 1.452130 1.621066 2.193723 11.00000 0.03718 0.03212 = 0.03458 -0.00171 0.02274 0.00256 V8 5 1.281060 1.615868 1.875852 11.00000 0.03081 0.03788 = 0.03719 0.00464 0.02046 0.00774 V1 5 1.374197 1.660177 1.769457 11.00000 0.04230 0.03448 = 0.03808 0.01059 0.02614 0.00843 O20 4 1.578331 1.599369 2.277380 11.00000 0.03738 0.03086 = 0.04170 -0.01016 0.02577 -0.00987 O19 4 1.412159 1.480254 1.702246 11.00000 0.04873 0.02846 = 0.03173 -0.00744 0.01932 -0.00765 O18 4 1.496620 1.680294 2.136294 11.00000 0.03822 0.03384 = 0.03804 0.00958 0.02073 0.00540 O17 4 1.329692 1.453990 2.025426 11.00000 0.03252 0.03976 = 0.02896 -0.00297 0.01550 0.00330 O16 4 1.377339 1.397933 1.895380 11.00000 0.02574 0.02229 = 0.02577 -0.00026 0.01334 -0.00021 O15 4 1.505311 1.390402 1.871041 11.00000 0.03062 0.04297 = 0.01325 -0.00655 0.00135 -0.00077 O14 4 1.299777 1.481185 1.747183 11.00000 0.03869 0.04154 = 0.03789 -0.00352 0.02496 0.00686 O13 4 1.419122 1.540109 2.198281 11.00000 0.02796 0.04533 = 0.03744 0.01147 0.01916 0.01401 O12 4 1.264746 1.533254 1.888325 11.00000 0.03014 0.04295 = 0.03033 0.00241 0.01655 0.00240 O11 4 1.343991 1.613164 2.043497 11.00000 0.02971 0.03897 = 0.03611 0.00266 0.02058 0.00234 O10 4 1.250361 1.548605 1.547682 11.00000 0.04018 0.06257 = 0.03342 0.00394 0.01926 -0.01032 O9 4 1.187479 1.418137 1.794588 11.00000 0.03109 0.04480 = 0.04018 -0.00019 0.01693 -0.00432 O8 4 1.299217 1.599131 1.759476 11.00000 0.05191 0.02405 = 0.05067 0.00665 0.03538 0.01178 O7 4 1.320386 1.369210 1.660520 11.00000 0.04289 0.03368 = 0.03375 -0.00732 0.01636 -0.01308 O6 4 1.183189 1.646069 1.818400 11.00000 0.04210 0.06027 = 0.05252 0.01712 0.02505 0.02549 O5 4 1.500000 1.770641 2.000000 10.50000 0.07941 0.03365 = 0.05480 0.00000 0.05286 0.00000 O4 4 1.365142 1.679240 1.895590 11.00000 0.03931 0.03318 = 0.04192 -0.00343 0.01886 0.00103 O3 4 1.567631 1.420245 1.733260 11.00000 0.06462 0.04485 = 0.04558 0.00031 0.04374 0.00690 O2 4 1.317018 1.709522 1.667940 11.00000 0.04978 0.05260 = 0.05050 0.01004 0.02198 0.01455 O1 4 1.500000 1.297221 2.000000 10.50000 0.02320 0.04181 = 0.04153 0.00000 0.01916 0.00000 N2 3 1.439186 1.205350 1.815180 11.00000 0.02874 0.17623 = 0.04951 -0.03538 0.01026 -0.00447 AFIX 23 H2A 2 1.463628 1.220485 1.884266 11.00000 -1.20000 H2B 2 1.462514 1.170088 1.823741 11.00000 -1.20000 AFIX 0 N6 3 1.134217 1.173205 1.591426 11.00000 0.02323 0.06178 = 0.03525 -0.00440 0.01110 -0.02001 AFIX 23 H6A 2 1.106762 1.172445 1.626404 11.00000 -1.20000 H6B 2 1.106543 1.199243 1.535265 11.00000 -1.20000 AFIX 0 N7 3 1.287821 1.096787 1.683955 11.00000 0.04277 0.08393 = 0.05459 -0.00806 0.02521 0.00809 AFIX 23 H7C 2 1.299052 1.091628 1.631856 11.00000 -1.20000 H7D 2 1.329351 1.077940 1.747437 11.00000 -1.20000 AFIX 0 N4 3 1.297929 1.174528 1.893566 11.00000 0.06970 0.04701 = 0.06498 0.00434 0.03725 -0.00090 AFIX 23 H4A 2 1.251809 1.152300 1.877234 11.00000 -1.20000 H4B 2 1.348994 1.155484 1.942392 11.00000 -1.20000 AFIX 0 N1 3 1.302001 1.243276 1.581773 11.00000 0.05716 0.08809 = 0.07154 -0.02193 0.04122 -0.04120 AFIX 23 H1A 2 1.262898 1.228531 1.512439 11.00000 -1.20000 H1B 2 1.294348 1.281612 1.579479 11.00000 -1.20000 AFIX 0 C3 1 1.225938 1.272696 1.854266 11.00000 0.08298 0.05568 = 0.05876 -0.02884 0.04744 -0.04549 AFIX 23 H3A 2 1.167078 1.254580 1.816167 11.00000 -1.20000 H3B 2 1.225052 1.308154 1.890214 11.00000 -1.20000 AFIX 0 C5 1 1.130533 1.114662 1.544506 11.00000 0.03610 0.07334 = 0.05096 -0.02622 0.01947 -0.02328 AFIX 23 H5C 2 1.068763 1.100809 1.498613 11.00000 -1.20000 H5D 2 1.151230 1.117306 1.495729 11.00000 -1.20000 AFIX 0 C4 1 1.296472 1.232045 1.944715 11.00000 0.04722 0.10126 = 0.02828 -0.02844 0.00873 -0.03334 AFIX 23 H4C 2 1.284083 1.224836 2.000960 11.00000 -1.20000 H4D 2 1.355273 1.250299 1.983341 11.00000 -1.20000 AFIX 0 N3 3 1.243967 1.287415 1.767992 11.00000 0.13164 0.04817 = 0.09051 -0.02283 0.08267 -0.04773 AFIX 23 H3C 2 1.288297 1.313383 1.796477 11.00000 -1.20000 H3D 2 1.194823 1.302396 1.705696 11.00000 -1.20000 AFIX 0 C1 1 1.399029 1.227773 1.626849 11.00000 0.08348 0.09488 = 0.09355 0.00235 0.06958 -0.00587 AFIX 23 H1C 2 1.403737 1.186029 1.621822 11.00000 -1.20000 H1D 2 1.414221 1.246243 1.579305 11.00000 -1.20000 AFIX 0 CD2 6 1.000000 1.509424 1.500000 10.50000 0.05217 0.09816 = 0.04708 0.00000 0.01673 0.00000 C6 1 1.186512 1.074105 1.636235 11.00000 0.12414 0.04464 = 0.11113 -0.00331 0.08849 -0.00355 AFIX 23 H6C 2 1.176734 1.034472 1.608231 11.00000 -1.20000 H6D 2 1.175631 1.076404 1.694777 11.00000 -1.20000 AFIX 0 N5 3 1.107185 1.439446 1.533301 11.00000 0.03982 0.09444 = 0.04713 -0.01068 0.00241 -0.01766 AFIX 23 H5A 2 1.162052 1.452536 1.587334 11.00000 -1.20000 H5B 2 1.098075 1.407029 1.559168 11.00000 -1.20000 AFIX 0 C2 1 1.462428 1.246043 1.743664 11.00000 0.07061 0.05770 = 0.13277 -0.04405 0.06682 -0.03100 AFIX 23 H2C 2 1.454330 1.286829 1.752837 11.00000 -1.20000 H2D 2 1.523974 1.239935 1.768141 11.00000 -1.20000 AFIX 0 N9 3 1.094854 1.595522 1.562287 11.00000 0.04411 0.12648 = 0.07046 0.01338 0.02038 0.02085 AFIX 23 H9C 2 1.139707 1.591815 1.635924 11.00000 -1.20000 H9D 2 1.118993 1.598110 1.523383 11.00000 -1.20000 AFIX 0 C9 1 1.045267 1.649072 1.546073 11.00000 0.06584 0.20215 = 0.13421 -0.07337 0.06938 -0.00118 AFIX 23 H9A 2 1.048955 1.656563 1.615157 11.00000 -1.20000 H9B 2 1.075087 1.681006 1.536308 11.00000 -1.20000 AFIX 0 C8 1 1.060308 1.469788 1.344777 11.00000 0.14139 0.14139 = 0.14129 -0.00003 0.08186 -0.00001 AFIX 23 H8A 2 1.103722 1.500405 1.364399 11.00000 -1.20000 H8B 2 1.045018 1.452231 1.274197 11.00000 -1.20000 AFIX 0 C7 1 1.103565 1.426003 1.433741 11.00000 0.09964 0.11111 = 0.08665 -0.03831 0.03452 0.02594 AFIX 23 H7A 2 1.071572 1.389531 1.402480 11.00000 -1.20000 H7B 2 1.164610 1.420307 1.456037 11.00000 -1.20000 AFIX 0 O41 4 1.222163 1.535654 2.055439 11.00000 0.05370 0.05685 = 0.05940 -0.00502 0.04421 0.00160 O40 4 1.434002 1.658154 2.274863 11.00000 0.07803 0.05307 = 0.07664 -0.01740 0.06235 0.00777 O2W 4 1.039176 1.258777 1.368515 11.00000 0.13357 0.13287 = 0.13315 -0.00038 0.07728 0.00002 O1W 4 1.051826 1.602744 1.838640 11.00000 0.12317 0.12305 = 0.12347 -0.00094 0.07159 0.00106 O5W 4 1.500000 1.528409 2.000000 10.50000 0.17244 0.17235 = 0.17228 0.00000 0.09956 0.00000 O4W 4 1.768309 1.390474 1.878243 10.50000 0.14178 0.14213 = 0.14196 0.00013 0.08212 -0.00011 O6W 4 1.358572 1.405924 1.481118 11.00000 0.23335 0.23332 = 0.23338 0.00028 0.13518 -0.00039 O7W 4 1.805630 1.335072 1.724072 10.50000 0.11466 0.11515 = 0.11511 -0.00015 0.06637 0.00015 N10 3 0.979749 1.496125 1.323733 11.00000 0.02296 0.20918 = 0.05371 0.01937 0.00721 -0.01283 AFIX 23 H10A 2 0.932402 1.473238 1.278677 11.00000 -1.20000 H10B 2 0.969653 1.530239 1.288958 11.00000 -1.20000 AFIX 0 HKLF 4 REM K in C2 REM R1 = 0.0830 for 7941 Fo > 4sig(Fo) and 0.1059 for all 10856 data REM 513 parameters refined using 50 restraints END WGHT 0.0970 42.3175 REM Highest difference peak 1.925, deepest hole -1.181, 1-sigma level 0.254 Q1 1 1.7671 1.3546 1.9937 11.00000 0.05 1.92 Q2 1 1.4608 1.4176 1.7628 11.00000 0.05 1.90 Q3 1 1.3526 1.4557 1.5523 11.00000 0.05 1.78 Q4 1 1.4603 1.3494 1.7617 11.00000 0.05 1.75 Q5 1 1.7787 1.4127 2.0082 11.00000 0.05 1.72 Q6 1 1.3404 1.5206 2.2101 11.00000 0.05 1.72 Q7 1 1.2521 1.7042 1.8790 11.00000 0.05 1.68 Q8 1 1.6590 1.4662 1.7831 11.00000 0.05 1.53 Q9 1 1.5603 1.7017 2.1390 11.00000 0.05 1.48 Q10 1 1.2421 1.2681 2.0999 11.00000 0.05 1.48 Q11 1 1.1224 1.2305 1.5864 11.00000 0.05 1.42 Q12 1 1.6390 1.2753 1.7531 11.00000 0.05 1.39 Q13 1 1.3491 1.5253 1.5507 11.00000 0.05 1.38 Q14 1 1.1576 1.7567 1.7223 11.00000 0.05 1.28 Q15 1 1.5505 1.7644 2.1019 11.00000 0.05 1.27 Q16 1 1.3424 1.3301 1.8630 11.00000 0.05 1.16 Q17 1 1.0417 1.3131 1.5400 11.00000 0.05 1.13 Q18 1 1.8895 1.4093 2.0760 11.00000 0.05 1.13 Q19 1 1.0000 1.3330 1.5000 10.50000 0.05 1.11 Q20 1 1.3453 1.1595 1.8048 11.00000 0.05 1.07 Q21 1 1.4302 1.3320 1.4053 11.00000 0.05 1.06 Q22 1 1.0000 1.1223 1.5000 10.50000 0.05 1.05 Q23 1 1.8025 1.4113 1.7568 11.00000 0.05 1.00 Q24 1 1.2309 1.4523 1.6482 11.00000 0.05 1.00 Q25 1 1.5219 1.5885 2.1776 11.00000 0.05 0.99 Q26 1 1.4650 1.5015 2.1620 11.00000 0.05 0.96 Q27 1 1.5788 1.5787 2.0090 11.00000 0.05 0.95 Q28 1 1.1412 1.5639 1.9022 11.00000 0.05 0.95 Q29 1 1.1318 1.5374 1.5992 11.00000 0.05 0.95 Q30 1 1.6004 1.6573 2.3083 11.00000 0.05 0.94 ; _shelx_res_checksum 24930 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 _atom_site_refinement_flags_occupancy Sb1 Sb 1.49907(10) 1.49095(7) 1.66520(13) 0.0346(3) Uani 1 1 d . . . Sb2 Sb 1.61565(10) 1.38364(6) 1.88101(13) 0.0334(3) Uani 1 1 d . . . Sb3 Sb 1.41184(13) 1.73625(7) 2.01890(17) 0.0448(4) Uani 1 1 d . . . Cd1 Cd 1.28644(14) 1.19826(10) 1.7216(2) 0.0527(5) Uani 1 1 d . . . V7 V 1.5000 1.3688(2) 2.0000 0.0276(10) Uani 1 2 d S T P V6 V 1.2834(2) 1.45442(17) 1.8614(3) 0.0309(8) Uani 1 1 d . . . V5 V 1.3763(2) 1.41734(16) 1.7618(3) 0.0298(7) Uani 1 1 d . . . V4 V 1.3287(2) 1.54356(17) 1.6834(3) 0.0307(7) Uani 1 1 d . . . V3 V 1.3055(2) 1.53485(18) 2.0455(3) 0.0327(8) Uani 1 1 d . . . V2 V 1.4521(3) 1.62107(17) 2.1937(4) 0.0335(8) Uani 1 1 d . . . V8 V 1.2811(3) 1.61587(18) 1.8759(4) 0.0348(8) Uani 1 1 d . . . V1 V 1.3742(3) 1.66018(18) 1.7695(4) 0.0366(8) Uani 1 1 d . . . O20 O 1.5783(11) 1.5994(7) 2.2774(15) 0.035(3) Uani 1 1 d . . . O19 O 1.4122(12) 1.4803(7) 1.7022(14) 0.039(4) Uani 1 1 d . . . O18 O 1.4966(11) 1.6803(7) 2.1363(15) 0.037(4) Uani 1 1 d . . . O17 O 1.3297(11) 1.4540(8) 2.0254(14) 0.035(3) Uani 1 1 d . . . O16 O 1.3773(9) 1.3979(6) 1.8954(13) 0.026(3) Uani 1 1 d . . . O15 O 1.5053(10) 1.3904(8) 1.8710(12) 0.036(3) Uani 1 1 d . . . O14 O 1.2998(11) 1.4812(8) 1.7472(15) 0.038(4) Uani 1 1 d . . . O13 O 1.4191(10) 1.5401(8) 2.1983(14) 0.037(3) Uani 1 1 d . . . O12 O 1.2647(10) 1.5333(8) 1.8883(14) 0.035(3) Uani 1 1 d . . . O11 O 1.3440(10) 1.6132(7) 2.0435(15) 0.034(3) Uani 1 1 d . . . O10 O 1.2504(12) 1.5486(9) 1.5477(16) 0.047(4) Uani 1 1 d . . . O9 O 1.1875(11) 1.4181(8) 1.7946(16) 0.041(4) Uani 1 1 d . . . O8 O 1.2992(12) 1.5991(7) 1.7595(16) 0.039(4) Uani 1 1 d . . . O7 O 1.3204(11) 1.3692(7) 1.6605(15) 0.040(4) Uani 1 1 d . . . O6 O 1.1832(13) 1.6461(9) 1.8184(19) 0.053(5) Uani 1 1 d . . . O5 O 1.5000 1.7706(11) 2.0000 0.048(6) Uani 1 2 d S T P O4 O 1.3651(12) 1.6792(8) 1.8956(16) 0.041(4) Uani 1 1 d . . . O3 O 1.5676(14) 1.4202(8) 1.7333(16) 0.045(4) Uani 1 1 d . . . O2 O 1.3170(14) 1.7095(9) 1.6679(19) 0.055(5) Uani 1 1 d . . . O1 O 1.5000 1.2972(11) 2.0000 0.035(5) Uani 1 2 d S T P N2 N 1.4392(16) 1.205(2) 1.815(3) 0.092(13) Uani 1 1 d . . . H2A H 1.4636 1.2205 1.8843 0.110 Uiso 1 1 calc R U . H2B H 1.4625 1.1701 1.8237 0.110 Uiso 1 1 calc R U . N6 N 1.1342(12) 1.1732(11) 1.5914(19) 0.043(5) Uani 1 1 d . . . H6A H 1.1068 1.1724 1.6264 0.052 Uiso 1 1 calc R U . H6B H 1.1065 1.1992 1.5353 0.052 Uiso 1 1 calc R U . N7 N 1.2878(17) 1.0968(13) 1.684(3) 0.062(7) Uani 1 1 d . . . H7C H 1.2991 1.0916 1.6319 0.075 Uiso 1 1 calc R U . H7D H 1.3294 1.0779 1.7474 0.075 Uiso 1 1 calc R U . N4 N 1.298(2) 1.1745(12) 1.894(3) 0.062(7) Uani 1 1 d . . . H4A H 1.2518 1.1523 1.8772 0.074 Uiso 1 1 calc R U . H4B H 1.3490 1.1555 1.9424 0.074 Uiso 1 1 calc R U . N1 N 1.3020(18) 1.2433(15) 1.582(3) 0.070(8) Uani 1 1 d . . . H1A H 1.2629 1.2285 1.5124 0.084 Uiso 1 1 calc R U . H1B H 1.2943 1.2816 1.5795 0.084 Uiso 1 1 calc R U . C3 C 1.226(2) 1.2727(14) 1.854(3) 0.062(9) Uani 1 1 d . . . H3A H 1.1671 1.2546 1.8162 0.075 Uiso 1 1 calc R U . H3B H 1.2251 1.3082 1.8902 0.075 Uiso 1 1 calc R U . C5 C 1.1305(18) 1.1147(14) 1.545(3) 0.057(8) Uani 1 1 d D . . H5C H 1.0688 1.1008 1.4986 0.068 Uiso 1 1 calc R U . H5D H 1.1512 1.1173 1.4957 0.068 Uiso 1 1 calc R U . C4 C 1.296(2) 1.2320(18) 1.945(2) 0.067(9) Uani 1 1 d . . . H4C H 1.2841 1.2248 2.0010 0.080 Uiso 1 1 calc R U . H4D H 1.3553 1.2503 1.9833 0.080 Uiso 1 1 calc R U . N3 N 1.244(3) 1.2874(12) 1.768(3) 0.079(10) Uani 1 1 d . . . H3C H 1.2883 1.3134 1.7965 0.095 Uiso 1 1 calc R U . H3D H 1.1948 1.3024 1.7057 0.095 Uiso 1 1 calc R U . C1 C 1.399(2) 1.228(2) 1.627(3) 0.080(11) Uani 1 1 d D . . H1C H 1.4037 1.1860 1.6218 0.096 Uiso 1 1 calc R U . H1D H 1.4142 1.2462 1.5793 0.096 Uiso 1 1 calc R U . Cd2 Cd 1.0000 1.5094(2) 1.5000 0.0728(11) Uani 1 2 d DS T P C6 C 1.187(3) 1.0741(14) 1.636(3) 0.081(12) Uani 1 1 d D . . H6C H 1.1767 1.0345 1.6082 0.098 Uiso 1 1 calc R U . H6D H 1.1756 1.0764 1.6948 0.098 Uiso 1 1 calc R U . N5 N 1.1072(17) 1.4394(15) 1.533(2) 0.074(9) Uani 1 1 d . . . H5A H 1.1621 1.4525 1.5873 0.088 Uiso 1 1 calc R U . H5B H 1.0981 1.4070 1.5592 0.088 Uiso 1 1 calc R U . C2 C 1.462(2) 1.2460(16) 1.744(3) 0.082(13) Uani 1 1 d D . . H2C H 1.4543 1.2868 1.7528 0.099 Uiso 1 1 calc R U . H2D H 1.5240 1.2399 1.7681 0.099 Uiso 1 1 calc R U . N9 N 1.095(2) 1.5955(14) 1.562(3) 0.088(11) Uani 1 1 d D . . H9C H 1.1397 1.5918 1.6359 0.105 Uiso 1 1 calc R U . H9D H 1.1190 1.5981 1.5234 0.105 Uiso 1 1 calc R U . C9 C 1.045(3) 1.6491(7) 1.546(5) 0.13(3) Uani 1 1 d D . . H9A H 1.0490 1.6566 1.6152 0.153 Uiso 1 1 calc R U . H9B H 1.0751 1.6810 1.5363 0.153 Uiso 1 1 calc R U . C8 C 1.060(4) 1.470(3) 1.345(6) 0.141(18) Uani 1 1 d D U . H8A H 1.1037 1.5004 1.3644 0.170 Uiso 1 1 calc R U . H8B H 1.0450 1.4522 1.2742 0.170 Uiso 1 1 calc R U . C7 C 1.104(4) 1.426(2) 1.434(4) 0.110(16) Uani 1 1 d D U . H7A H 1.0716 1.3895 1.4025 0.132 Uiso 1 1 calc R U . H7B H 1.1646 1.4203 1.4560 0.132 Uiso 1 1 calc R U . O41 O 1.2222(13) 1.5357(9) 2.0554(18) 0.050(4) Uani 1 1 d . . . O40 O 1.4340(16) 1.6582(9) 2.275(2) 0.059(6) Uani 1 1 d . . . O2W O 1.039(3) 1.259(2) 1.369(4) 0.133(14) Uani 1 1 d . U . O1W O 1.052(3) 1.6027(19) 1.839(4) 0.123(12) Uani 1 1 d . U . O5W O 1.5000 1.528(4) 2.0000 0.17(3) Uani 1 2 d S TU P O4W O 1.768(6) 1.390(5) 1.878(9) 0.14(3) Uani 0.5 1 d . U P O6W O 1.359(6) 1.406(4) 1.481(8) 0.23(3) Uani 1 1 d . U . O7W O 1.806(5) 1.335(4) 1.724(7) 0.12(2) Uani 0.5 1 d . U P N10 N 0.9797(15) 1.496(2) 1.324(3) 0.104(15) Uani 1 1 d D . . H10A H 0.9324 1.4732 1.2787 0.125 Uiso 1 1 calc R U . H10B H 0.9697 1.5302 1.2890 0.125 Uiso 1 1 calc R U . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Sb1 0.0363(7) 0.0413(8) 0.0281(7) 0.0017(6) 0.0197(6) 0.0007(6) Sb2 0.0323(7) 0.0329(7) 0.0335(8) -0.0006(6) 0.0182(6) 0.0042(6) Sb3 0.0572(10) 0.0335(8) 0.0537(11) 0.0018(7) 0.0379(9) 0.0082(7) Cd1 0.0477(10) 0.0585(12) 0.0504(12) -0.0165(10) 0.0275(10) -0.0134(9) V7 0.028(2) 0.027(2) 0.023(2) 0.000 0.012(2) 0.000 V6 0.0233(15) 0.0377(19) 0.0282(18) -0.0006(15) 0.0129(15) -0.0018(14) V5 0.0267(16) 0.0311(18) 0.0231(17) -0.0022(14) 0.0094(14) -0.0030(14) V4 0.0253(15) 0.0360(18) 0.0250(17) 0.0025(15) 0.0113(14) 0.0017(15) V3 0.0255(15) 0.0401(19) 0.0343(19) -0.0016(17) 0.0182(15) 0.0022(16) V2 0.0372(19) 0.0321(18) 0.035(2) -0.0017(15) 0.0227(18) 0.0026(16) V8 0.0308(17) 0.038(2) 0.037(2) 0.0046(16) 0.0205(17) 0.0077(16) V1 0.042(2) 0.0345(19) 0.038(2) 0.0106(16) 0.0261(19) 0.0084(17) O20 0.037(8) 0.031(8) 0.042(9) -0.010(7) 0.026(8) -0.010(7) O19 0.049(9) 0.028(8) 0.032(8) -0.007(6) 0.019(8) -0.008(7) O18 0.038(8) 0.034(8) 0.038(9) 0.010(7) 0.021(8) 0.005(7) O17 0.033(7) 0.040(8) 0.029(8) -0.003(7) 0.016(7) 0.003(7) O16 0.026(6) 0.022(6) 0.026(7) 0.000(5) 0.013(6) 0.000(5) O15 0.031(7) 0.043(9) 0.013(6) -0.007(6) 0.001(6) -0.001(7) O14 0.039(8) 0.042(9) 0.038(9) -0.004(7) 0.025(8) 0.007(7) O13 0.028(7) 0.045(9) 0.037(9) 0.011(8) 0.019(7) 0.014(7) O12 0.030(7) 0.043(9) 0.030(8) 0.002(7) 0.017(7) 0.002(7) O11 0.030(7) 0.039(8) 0.036(9) 0.003(7) 0.021(7) 0.002(6) O10 0.040(9) 0.063(12) 0.033(9) 0.004(8) 0.019(8) -0.010(9) O9 0.031(8) 0.045(9) 0.040(10) 0.000(8) 0.017(7) -0.004(7) O8 0.052(10) 0.024(7) 0.051(11) 0.007(7) 0.035(9) 0.012(7) O7 0.043(9) 0.034(8) 0.034(9) -0.007(7) 0.016(8) -0.013(7) O6 0.042(9) 0.060(12) 0.053(12) 0.017(10) 0.025(9) 0.025(9) O5 0.079(18) 0.034(12) 0.055(17) 0.000 0.053(16) 0.000 O4 0.039(8) 0.033(8) 0.042(10) -0.003(7) 0.019(8) 0.001(7) O3 0.065(11) 0.045(9) 0.046(10) 0.000(8) 0.044(10) 0.007(9) O2 0.050(10) 0.053(11) 0.051(12) 0.010(9) 0.022(10) 0.015(9) O1 0.023(9) 0.042(12) 0.042(13) 0.000 0.019(10) 0.000 N2 0.029(11) 0.18(4) 0.050(17) -0.04(2) 0.010(11) -0.004(17) N6 0.023(8) 0.062(13) 0.035(11) -0.004(10) 0.011(8) -0.020(9) N7 0.043(12) 0.084(19) 0.055(16) -0.008(14) 0.025(12) 0.008(13) N4 0.070(16) 0.047(13) 0.065(18) 0.004(12) 0.037(15) -0.001(12) N1 0.057(15) 0.09(2) 0.072(19) -0.022(16) 0.041(15) -0.041(15) C3 0.08(2) 0.056(17) 0.059(19) -0.029(15) 0.047(18) -0.045(17) C5 0.036(13) 0.07(2) 0.051(17) -0.026(16) 0.019(13) -0.023(13) C4 0.047(15) 0.10(3) 0.028(14) -0.028(16) 0.009(12) -0.033(17) N3 0.13(3) 0.048(15) 0.09(2) -0.023(15) 0.08(2) -0.048(18) C1 0.08(2) 0.09(3) 0.09(3) 0.00(2) 0.07(3) -0.01(2) Cd2 0.0522(17) 0.098(3) 0.0471(19) 0.000 0.0167(15) 0.000 C6 0.12(3) 0.045(17) 0.11(3) -0.003(19) 0.09(3) 0.00(2) N5 0.040(12) 0.09(2) 0.047(16) -0.011(15) 0.002(11) -0.018(14) C2 0.07(2) 0.06(2) 0.13(4) -0.04(2) 0.07(3) -0.031(17) N9 0.044(14) 0.13(3) 0.07(2) 0.01(2) 0.020(15) 0.021(18) C9 0.07(2) 0.20(7) 0.13(5) -0.07(5) 0.07(3) 0.00(3) C8 0.141(18) 0.141(18) 0.141(18) 0.0000(14) 0.082(10) 0.0000(14) C7 0.10(3) 0.11(3) 0.09(3) -0.04(2) 0.03(3) 0.03(3) O41 0.054(10) 0.057(11) 0.059(12) -0.005(10) 0.044(10) 0.002(10) O40 0.078(14) 0.053(11) 0.077(15) -0.017(11) 0.062(13) 0.008(11) O2W 0.134(14) 0.133(14) 0.133(14) 0.000(3) 0.077(8) 0.000(3) O1W 0.123(13) 0.123(13) 0.123(13) -0.001(3) 0.072(8) 0.001(3) O5W 0.17(3) 0.17(3) 0.17(3) 0.000 0.100(15) 0.000 O4W 0.14(3) 0.14(3) 0.14(3) 0.000(3) 0.082(16) 0.000(3) O6W 0.23(3) 0.23(3) 0.23(3) 0.000(3) 0.135(17) 0.000(3) O7W 0.11(2) 0.12(2) 0.12(2) 0.000(3) 0.066(13) 0.000(3) N10 0.023(10) 0.21(5) 0.054(17) 0.02(3) 0.007(11) -0.013(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' 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' V V 0.3005 0.5294 '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' Sb Sb -0.5866 1.5461 '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 O3 Sb1 O19 98.2(7) . . O3 Sb1 O13 94.8(8) . 2_859 O19 Sb1 O13 93.7(6) . 2_859 O15 Sb2 O3 95.3(7) . . O15 Sb2 O17 94.4(7) . 2_859 O3 Sb2 O17 96.8(8) . 2_859 O5 Sb3 O4 96.2(7) . . O5 Sb3 O18 94.9(7) . . O4 Sb3 O18 93.0(8) . . N2 Cd1 N6 163.4(11) . . N2 Cd1 N7 92.0(14) . . N6 Cd1 N7 75.1(9) . . N2 Cd1 N1 76.8(12) . . N6 Cd1 N1 95.5(8) . . N7 Cd1 N1 102.0(11) . . N2 Cd1 N3 104.5(14) . . N6 Cd1 N3 90.6(11) . . N7 Cd1 N3 159.1(9) . . N1 Cd1 N3 94.3(11) . . N2 Cd1 N4 93.4(11) . . N6 Cd1 N4 97.0(9) . . N7 Cd1 N4 90.3(10) . . N1 Cd1 N4 164.4(10) . . N3 Cd1 N4 76.2(10) . . O1 V7 O16 110.1(4) . . O1 V7 O16 110.1(4) . 2_859 O16 V7 O16 139.8(8) . 2_859 O1 V7 O15 104.6(5) . 2_859 O16 V7 O15 88.9(6) . 2_859 O16 V7 O15 81.1(6) 2_859 2_859 O1 V7 O15 104.6(5) . . O16 V7 O15 81.1(6) . . O16 V7 O15 88.9(6) 2_859 . O15 V7 O15 150.8(10) 2_859 . O1 V7 V5 111.74(11) . . O16 V7 V5 39.6(4) . . O16 V7 V5 121.0(5) 2_859 . O15 V7 V5 124.1(5) 2_859 . O15 V7 V5 41.6(5) . . O1 V7 V5 111.74(11) . 2_859 O16 V7 V5 121.0(4) . 2_859 O16 V7 V5 39.6(4) 2_859 2_859 O15 V7 V5 41.6(5) 2_859 2_859 O15 V7 V5 124.1(5) . 2_859 V5 V7 V5 136.5(2) . 2_859 O9 V6 O12 110.1(8) . . O9 V6 O14 107.4(9) . . O12 V6 O14 90.1(7) . . O9 V6 O16 106.5(8) . . O12 V6 O16 143.1(7) . . O14 V6 O16 83.2(7) . . O9 V6 O17 105.5(8) . . O12 V6 O17 76.7(7) . . O14 V6 O17 147.1(8) . . O16 V6 O17 89.5(6) . . O9 V6 V5 106.6(7) . . O12 V6 V5 126.6(5) . . O14 V6 V5 41.8(5) . . O16 V6 V5 42.2(4) . . O17 V6 V5 127.8(5) . . O9 V6 V3 112.0(7) . . O12 V6 V3 37.5(5) . . O14 V6 V3 122.3(5) . . O16 V6 V3 121.6(5) . . O17 V6 V3 39.3(5) . . V5 V6 V3 141.38(16) . . O7 V5 O14 112.1(8) . . O7 V5 O16 111.5(8) . . O14 V5 O16 83.0(7) . . O7 V5 O19 107.6(8) . . O14 V5 O19 78.2(7) . . O16 V5 O19 140.6(7) . . O7 V5 O15 109.2(8) . . O14 V5 O15 138.6(7) . . O16 V5 O15 79.7(6) . . O19 V5 O15 92.0(8) . . O7 V5 V6 113.4(7) . . O14 V5 V6 41.3(5) . . O16 V5 V6 42.5(4) . . O19 V5 V6 115.5(5) . . O15 V5 V6 116.9(5) . . O7 V5 V7 115.5(6) . . O14 V5 V7 114.7(5) . . O16 V5 V7 39.4(4) . . O19 V5 V7 123.1(5) . . O15 V5 V7 40.4(5) . . V6 V5 V7 79.34(13) . . O7 V5 V4 114.8(6) . . O14 V5 V4 37.9(5) . . O16 V5 V4 114.7(4) . . O19 V5 V4 40.3(5) . . O15 V5 V4 122.1(5) . . V6 V5 V4 77.31(14) . . V7 V5 V4 129.54(17) . . O10 V4 O20 108.4(8) . 2_859 O10 V4 O14 109.4(9) . . O20 V4 O14 142.1(8) 2_859 . O10 V4 O8 107.0(9) . . O20 V4 O8 83.1(7) 2_859 . O14 V4 O8 89.0(7) . . O10 V4 O19 106.5(9) . . O20 V4 O19 88.6(6) 2_859 . O14 V4 O19 77.9(7) . . O8 V4 O19 146.5(8) . . O10 V4 V1 106.5(8) . . O20 V4 V1 42.8(5) 2_859 . O14 V4 V1 125.5(5) . . O8 V4 V1 41.3(5) . . O19 V4 V1 127.8(5) . . O10 V4 V5 112.1(8) . . O20 V4 V5 120.7(5) 2_859 . O14 V4 V5 38.4(5) . . O8 V4 V5 121.9(5) . . O19 V4 V5 39.5(5) . . V1 V4 V5 141.38(17) . . O41 V3 O12 111.2(9) . . O41 V3 O11 111.0(9) . . O12 V3 O11 84.1(8) . . O41 V3 O13 109.8(9) . . O12 V3 O13 138.9(7) . . O11 V3 O13 78.7(7) . . O41 V3 O17 109.1(9) . . O12 V3 O17 77.1(7) . . O11 V3 O17 139.6(7) . . O13 V3 O17 92.4(7) . . O41 V3 V8 112.1(8) . . O12 V3 V8 42.0(5) . . O11 V3 V8 43.0(5) . . O13 V3 V8 116.8(5) . . O17 V3 V8 115.0(5) . . O41 V3 V2 115.3(8) . . O12 V3 V2 115.1(5) . . O11 V3 V2 38.4(5) . . O13 V3 V2 40.3(5) . . O17 V3 V2 123.0(5) . . V8 V3 V2 79.15(16) . . O41 V3 V6 115.2(8) . . O12 V3 V6 37.4(5) . . O11 V3 V6 114.6(5) . . O13 V3 V6 122.0(5) . . O17 V3 V6 39.7(5) . . V8 V3 V6 77.40(14) . . V2 V3 V6 129.13(15) . . O40 V2 O11 110.9(10) . . O40 V2 O20 110.4(10) . . O11 V2 O20 138.7(7) . . O40 V2 O13 106.3(10) . . O11 V2 O13 79.2(7) . . O20 V2 O13 90.6(6) . . O40 V2 O18 103.8(10) . . O11 V2 O18 89.8(7) . . O20 V2 O18 79.3(7) . . O13 V2 O18 150.0(7) . . O40 V2 V3 112.9(9) . . O11 V2 V3 39.1(5) . . O20 V2 V3 121.1(5) . . O13 V2 V3 40.2(5) . . O18 V2 V3 124.5(6) . . O40 V2 V1 110.1(8) . 2_859 O11 V2 V1 121.0(5) . 2_859 O20 V2 V1 39.3(5) . 2_859 O13 V2 V1 125.7(5) . 2_859 O18 V2 V1 40.0(5) . 2_859 V3 V2 V1 136.95(16) . 2_859 O6 V8 O8 109.5(10) . . O6 V8 O12 106.5(9) . . O8 V8 O12 89.8(7) . . O6 V8 O11 108.9(9) . . O8 V8 O11 141.5(7) . . O12 V8 O11 82.5(7) . . O6 V8 O4 106.4(10) . . O8 V8 O4 76.6(8) . . O12 V8 O4 147.0(7) . . O11 V8 O4 89.7(7) . . O6 V8 V3 107.0(8) . . O8 V8 V3 125.8(5) . . O12 V8 V3 41.5(5) . . O11 V8 V3 41.9(5) . . O4 V8 V3 128.0(6) . . O6 V8 V1 111.6(8) . . O8 V8 V1 37.2(5) . . O12 V8 V1 122.2(5) . . O11 V8 V1 121.6(5) . . O4 V8 V1 39.5(5) . . V3 V8 V1 141.39(17) . . O2 V1 O8 112.4(10) . . O2 V1 O20 111.4(10) . 2_859 O8 V1 O20 83.5(7) . 2_859 O2 V1 O4 108.3(10) . . O8 V1 O4 78.2(8) . . O20 V1 O4 140.1(7) 2_859 . O2 V1 O18 109.6(10) . 2_859 O8 V1 O18 137.9(8) . 2_859 O20 V1 O18 79.4(7) 2_859 2_859 O4 V1 O18 91.0(7) . 2_859 O2 V1 V4 112.6(8) . . O8 V1 V4 42.5(5) . . O20 V1 V4 42.1(5) 2_859 . O4 V1 V4 116.7(6) . . O18 V1 V4 116.6(5) 2_859 . O2 V1 V2 114.7(8) . 2_859 O8 V1 V2 115.1(5) . 2_859 O20 V1 V2 39.0(5) 2_859 2_859 O4 V1 V2 122.9(6) . 2_859 O18 V1 V2 40.5(5) 2_859 2_859 V4 V1 V2 78.99(14) . 2_859 O2 V1 V8 115.1(8) . . O8 V1 V8 37.6(5) . . O20 V1 V8 114.7(5) 2_859 . O4 V1 V8 40.7(5) . . O18 V1 V8 121.6(6) 2_859 . V4 V1 V8 78.28(15) . . V2 V1 V8 129.98(17) 2_859 . V4 O20 V2 151.0(9) 2_859 . V4 O20 V1 95.1(7) 2_859 2_859 V2 O20 V1 101.7(8) . 2_859 Sb1 O19 V5 137.1(9) . . Sb1 O19 V4 122.7(8) . . V5 O19 V4 100.1(8) . . Sb3 O18 V1 140.7(9) . 2_859 Sb3 O18 V2 119.8(8) . . V1 O18 V2 99.4(7) 2_859 . Sb2 O17 V3 138.1(9) 2_859 . Sb2 O17 V6 120.9(8) 2_859 . V3 O17 V6 101.0(8) . . V7 O16 V5 101.0(6) . . V7 O16 V6 149.2(8) . . V5 O16 V6 95.3(6) . . Sb2 O15 V7 121.5(8) . . Sb2 O15 V5 140.4(9) . . V7 O15 V5 98.1(7) . . V6 O14 V4 149.1(10) . . V6 O14 V5 96.9(8) . . V4 O14 V5 103.7(7) . . V3 O13 V2 99.5(7) . . V3 O13 Sb1 140.3(10) . 2_859 V2 O13 Sb1 120.1(9) . 2_859 V6 O12 V3 105.1(8) . . V6 O12 V8 147.9(9) . . V3 O12 V8 96.5(8) . . V2 O11 V3 102.5(8) . . V2 O11 V8 149.7(9) . . V3 O11 V8 95.0(8) . . V1 O8 V8 105.3(9) . . V1 O8 V4 96.2(8) . . V8 O8 V4 149.5(9) . . Sb3 O5 Sb3 132.0(14) 2_859 . Sb3 O4 V1 139.5(10) . . Sb3 O4 V8 120.6(10) . . V1 O4 V8 99.9(8) . . Sb1 O3 Sb2 131.5(9) . . C2 N2 Cd1 110(2) . . C5 N6 Cd1 107.8(15) . . C6 N7 Cd1 104.4(18) . . C4 N4 Cd1 106.4(19) . . C1 N1 Cd1 102(2) . . N3 C3 C4 112(3) . . C6 C5 N6 110(3) . . C3 C4 N4 112(2) . . C3 N3 Cd1 107(2) . . C2 C1 N1 112(3) . . N5 Cd2 N5 93.7(15) . 2_758 N5 Cd2 N10 95.6(12) . 2_758 N5 Cd2 N10 74.1(13) 2_758 2_758 N5 Cd2 N10 74.1(13) . . N5 Cd2 N10 95.6(12) 2_758 . N10 Cd2 N10 165(3) 2_758 . N5 Cd2 N9 163.6(12) . 2_758 N5 Cd2 N9 98.9(9) 2_758 2_758 N10 Cd2 N9 97.9(14) 2_758 2_758 N10 Cd2 N9 94.2(14) . 2_758 N5 Cd2 N9 98.9(9) . . N5 Cd2 N9 163.6(12) 2_758 . N10 Cd2 N9 94.2(15) 2_758 . N10 Cd2 N9 97.9(14) . . N9 Cd2 N9 71.0(11) 2_758 . C5 C6 N7 102(3) . . C7 N5 Cd2 113(2) . . C1 C2 N2 104(3) . . C9 N9 Cd2 112.7(19) . . C9 C9 N9 116(3) 2_758 . N10 C8 C7 116(4) . . N5 C7 C8 115(4) . . C8 N10 Cd2 109(3) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Sb1 O3 1.934(19) . Sb1 O19 1.953(18) . Sb1 O13 1.989(16) 2_859 Sb2 O15 1.934(16) . Sb2 O3 1.956(19) . Sb2 O17 1.966(18) 2_859 Sb3 O5 1.943(11) . Sb3 O4 1.958(18) . Sb3 O18 1.966(16) . Cd1 N2 2.29(2) . Cd1 N6 2.345(18) . Cd1 N7 2.40(3) . Cd1 N1 2.42(3) . Cd1 N3 2.42(3) . Cd1 N4 2.42(3) . V7 O1 1.64(2) . V7 O16 1.950(14) . V7 O16 1.951(14) 2_859 V7 O15 1.973(16) 2_859 V7 O15 1.973(17) . V7 V5 3.016(4) . V7 V5 3.016(4) 2_859 V6 O9 1.650(17) . V6 O12 1.924(18) . V6 O14 1.929(17) . V6 O16 1.970(14) . V6 O17 1.990(17) . V6 V5 2.903(5) . V6 V3 3.056(6) . V5 O7 1.631(17) . V5 O14 1.949(16) . V5 O16 1.959(15) . V5 O19 1.973(17) . V5 O15 2.022(16) . V5 V4 3.051(5) . V4 O10 1.621(19) . V4 O20 1.929(17) 2_859 V4 O14 1.931(18) . V4 O8 1.946(17) . V4 O19 2.006(17) . V4 V1 2.866(6) . V3 O41 1.602(17) . V3 O12 1.926(17) . V3 O11 1.938(17) . V3 O13 1.962(17) . V3 O17 1.970(17) . V3 V8 2.889(6) . V3 V2 3.000(6) . V2 O40 1.624(18) . V2 O11 1.909(18) . V2 O20 1.941(17) . V2 O13 1.968(19) . V2 O18 1.990(17) . V2 V1 3.022(6) 2_859 V8 O6 1.622(17) . V8 O8 1.920(18) . V8 O12 1.947(18) . V8 O11 1.979(18) . V8 O4 2.010(19) . V8 V1 3.039(6) . V1 O2 1.65(2) . V1 O8 1.904(18) . V1 O20 1.956(16) 2_859 V1 O4 1.961(19) . V1 O18 1.971(17) 2_859 V1 V2 3.022(6) 2_859 O20 V4 1.929(17) 2_859 O20 V1 1.956(16) 2_859 O18 V1 1.971(17) 2_859 O17 Sb2 1.966(17) 2_859 O13 Sb1 1.989(16) 2_859 O5 Sb3 1.942(10) 2_859 N2 C2 1.62(6) . N6 C5 1.49(4) . N7 C6 1.64(5) . N4 C4 1.52(4) . N1 C1 1.53(4) . C3 N3 1.49(4) . C3 C4 1.51(5) . C5 C6 1.445(14) . C1 C2 1.442(14) . Cd2 N5 2.35(3) . Cd2 N5 2.35(3) 2_758 Cd2 N10 2.36(3) 2_758 Cd2 N10 2.36(3) . Cd2 N9 2.43(4) 2_758 Cd2 N9 2.43(4) . N5 C7 1.43(6) . N9 C9 1.463(14) . C9 C9 1.39(9) 2_758 C8 N10 1.446(14) . C8 C7 1.449(14) .