#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:22:58 +0200 (dom 07 de ago de 2016) $
#$Revision: 185228 $
#$URL: svn://www.crystallography.net/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/[σ²(Fo²)+(0.1165P)²+16.9675P] where P=(Fo²+2Fc²)/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 > 2σ(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
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_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) .
