#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:08:41 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181582 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/19/1541930.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_1541930
loop_
_publ_author_name
'Wendt, Michael'
'Warzok, Ulrike'
'Näther, Christian'
'van Leusen, Jan'
'Kögerler, Paul'
'Schalley, Christoph A.'
'Bensch, Wolfgang'
_publ_section_title
;
 Catalysis of “outer-phase” oxygen atom exchange reactions
 by encapsulated “inner-phase” water in {V15Sb6}-type
 polyoxovanadates
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              2684
_journal_paper_doi               10.1039/C5SC04571A
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'V15Sb6O42, NiC6H24N6, C2H8N2, H2O'
_chemical_formula_sum            'C18 H92 N18 Ni3 O52 Sb6 V15'
_chemical_formula_weight         3063.82
_chemical_name_common            '[Ni(ethylendiamine)3]3{V15Sb6O42(H2O)}*9H2O'
_chemical_name_systematic
;
  '[Ni(C2H8N2)3]3{V15Sb6O42(H2O)}*9H2O'
;
_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
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.449(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.2404(7)
_cell_length_b                   22.7636(7)
_cell_length_c                   14.3542(5)
_cell_measurement_reflns_used    8392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      1.65
_cell_volume                     4794.2(3)
_computing_cell_refinement       'STOE-IPDS Program Package'
_computing_data_collection       'STOE-IPDS Program Package'
_computing_data_reduction        'STOE-IPDS Program Package'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Stoe Imaging Plate Diffraction System'
_diffrn_measurement_method       'φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14462
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.002
_diffrn_reflns_theta_min         1.651
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.6693
_exptl_absorpt_correction_T_min  0.4902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2954
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.258
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details
;
 Flack x determined using 2492 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8392
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0623P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0951
_reflns_Friedel_coverage         0.580
_reflns_Friedel_fraction_full    0.622
_reflns_Friedel_fraction_max     0.602
_reflns_number_gt                7488
_reflns_number_total             8392
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5sc04571a2.cif
_cod_data_source_block           mh21
_cod_depositor_comments
'Adding full bibliography for 1541930--1541933.cif.'
_cod_database_code               1541930
_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.
;
_shelxl_version_number           2014-3
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 0.00141(4) 0.59353(3) 0.83579(5) 0.03109(15) Uani 1 1 d . . .
Sb2 Sb -0.11551(5) 0.70164(3) 0.61722(6) 0.03968(18) Uani 1 1 d . . .
Sb3 Sb 0.08888(5) 0.34646(4) 0.48378(7) 0.04385(19) Uani 1 1 d . . .
V1 V 0.12488(9) 0.66743(7) 0.74237(13) 0.0255(3) Uani 1 1 d . . .
V2 V 0.0000 0.71591(10) 0.5000 0.0242(5) Uani 1 2 d S T P
V3 V 0.21773(9) 0.63103(7) 0.64411(13) 0.0249(3) Uani 1 1 d . . .
V4 V 0.19635(9) 0.55046(8) 0.46007(13) 0.0286(3) Uani 1 1 d . . .
V5 V 0.04934(10) 0.46282(8) 0.31086(13) 0.0276(3) Uani 1 1 d . . .
V6 V 0.22317(10) 0.46846(8) 0.63275(13) 0.0278(3) Uani 1 1 d . . .
V7 V 0.12626(10) 0.42295(8) 0.73269(14) 0.0290(3) Uani 1 1 d . . .
V8 V 0.17305(9) 0.54054(7) 0.82150(12) 0.0249(3) Uani 1 1 d . . .
O1 O -0.0689(5) 0.6641(3) 0.7613(6) 0.0370(17) Uani 1 1 d . . .
O2 O 0.0883(4) 0.6042(3) 0.8005(6) 0.0303(15) Uani 1 1 d . . .
O3 O -0.0809(4) 0.5451(3) 0.6960(5) 0.0325(15) Uani 1 1 d . . .
O4 O -0.0030(4) 0.6933(3) 0.6312(5) 0.0309(15) Uani 1 1 d . . .
O5 O -0.1683(4) 0.6320(3) 0.5235(6) 0.0309(15) Uani 1 1 d . . .
O6 O 0.2021(4) 0.6046(3) 0.7606(5) 0.0271(14) Uani 1 1 d . . .
O7 O 0.1821(5) 0.7156(4) 0.8427(6) 0.0392(18) Uani 1 1 d . . .
O8 O 0.1229(4) 0.6869(3) 0.6083(5) 0.0278(14) Uani 1 1 d . . .
O9 O 0.0000 0.7861(5) 0.5000 0.038(2) Uani 1 2 d S T P
O10 O 0.2367(4) 0.5511(3) 0.6175(5) 0.0295(14) Uani 1 1 d . . .
O11 O 0.3135(4) 0.6662(3) 0.7114(6) 0.0350(16) Uani 1 1 d . . .
O12 O 0.1608(4) 0.4708(3) 0.4653(5) 0.0318(15) Uani 1 1 d . . .
O13 O 0.2814(5) 0.5511(4) 0.4521(7) 0.0470(19) Uani 1 1 d . . .
O14 O 0.0056(4) 0.4031(3) 0.3682(6) 0.0343(16) Uani 1 1 d . . .
O15 O 0.0772(4) 0.4838(3) 0.7754(6) 0.0270(13) Uani 1 1 d . . .
O16 O 0.0675(5) 0.4252(4) 0.2315(6) 0.0434(19) Uani 1 1 d . . .
O17 O 0.1391(5) 0.4035(4) 0.6095(6) 0.0371(17) Uani 1 1 d . . .
O18 O 0.2031(4) 0.4849(3) 0.7467(6) 0.0297(14) Uani 1 1 d . . .
O19 O 0.3221(4) 0.4392(4) 0.6947(7) 0.0415(19) Uani 1 1 d . . .
O20 O 0.1809(6) 0.3752(4) 0.8355(7) 0.048(2) Uani 1 1 d . . .
O21 O 0.2505(4) 0.5345(4) 0.9578(6) 0.0360(17) Uani 1 1 d . . .
O22 O 0.0000 0.3129(6) 0.5000 0.049(3) Uani 1 2 d S T P
Ni1 Ni 0.28271(8) 0.38830(6) 0.22211(11) 0.0353(3) Uani 1 1 d . . .
N1 N 0.2853(7) 0.4776(5) 0.1781(9) 0.048(2) Uani 1 1 d . . .
H1N H 0.3285 0.4973 0.2409 0.057 Uiso 1 1 calc R U .
H2N H 0.2973 0.4791 0.1264 0.057 Uiso 1 1 calc R U .
C1 C 0.1988(9) 0.5028(6) 0.1311(13) 0.056(3) Uani 1 1 d . . .
H1A H 0.1925 0.5398 0.0935 0.067 Uiso 1 1 calc R U .
H1B H 0.1918 0.5102 0.1920 0.067 Uiso 1 1 calc R U .
C2 C 0.1285(8) 0.4603(7) 0.0456(11) 0.056(4) Uani 1 1 d . . .
H2A H 0.0683 0.4755 0.0140 0.067 Uiso 1 1 calc R U .
H2B H 0.1334 0.4554 -0.0177 0.067 Uiso 1 1 calc R U .
N2 N 0.1410(6) 0.4040(5) 0.1007(8) 0.043(2) Uani 1 1 d . . .
H3N H 0.1155 0.3756 0.0477 0.052 Uiso 1 1 calc R U .
H4N H 0.1145 0.4045 0.1365 0.052 Uiso 1 1 calc R U .
N11 N 0.2904(7) 0.3492(5) 0.0937(9) 0.049(2) Uani 1 1 d . . .
H5N H 0.2778 0.3110 0.0876 0.059 Uiso 1 1 calc R U .
H6N H 0.2507 0.3660 0.0252 0.059 Uiso 1 1 calc R U .
C11 C 0.3816(11) 0.3578(8) 0.1297(16) 0.069(4) Uani 1 1 d . . .
H11A H 0.3889 0.3983 0.1152 0.083 Uiso 1 1 calc R U .
H11B H 0.3924 0.3327 0.0845 0.083 Uiso 1 1 calc R U .
C12 C 0.4476(9) 0.3448(8) 0.2513(15) 0.071(5) Uani 1 1 d . . .
H12A H 0.5082 0.3546 0.2750 0.085 Uiso 1 1 calc R U .
H12B H 0.4463 0.3030 0.2641 0.085 Uiso 1 1 calc R U .
N12 N 0.4274(7) 0.3785(6) 0.3224(9) 0.056(3) Uani 1 1 d . . .
H7N H 0.4541 0.4136 0.3402 0.067 Uiso 1 1 calc R U .
H8N H 0.4484 0.3594 0.3879 0.067 Uiso 1 1 calc R U .
N21 N 0.2875(6) 0.4154(5) 0.3688(8) 0.046(2) Uani 1 1 d . . .
H9N H 0.3346 0.4394 0.4132 0.055 Uiso 1 1 calc R U .
H10N H 0.2367 0.4347 0.3450 0.055 Uiso 1 1 calc R U .
C21 C 0.2969(8) 0.3637(6) 0.4349(10) 0.045(3) Uani 1 1 d . . .
H21A H 0.2798 0.3732 0.4855 0.054 Uiso 1 1 calc R U .
H21B H 0.3597 0.3504 0.4824 0.054 Uiso 1 1 calc R U .
C22 C 0.2350(8) 0.3154(5) 0.3506(10) 0.042(3) Uani 1 1 d . . .
H22A H 0.2434 0.2796 0.3924 0.051 Uiso 1 1 calc R U .
H22B H 0.1717 0.3273 0.3076 0.051 Uiso 1 1 calc R U .
N22 N 0.2599(7) 0.3055(5) 0.2700(9) 0.047(2) Uani 1 1 d . . .
H11N H 0.2151 0.2865 0.2072 0.056 Uiso 1 1 calc R U .
H12N H 0.3101 0.2836 0.3045 0.056 Uiso 1 1 calc R U .
Ni2 Ni 0.5000 0.56737(10) 1.0000 0.0417(5) Uani 1 2 d S T P
N31 N 0.5327(7) 0.5720(6) 1.1690(8) 0.052(3) Uani 1 1 d . . .
H13N H 0.5416 0.5360 1.1981 0.063 Uiso 1 1 calc R U .
H14N H 0.5838 0.5924 1.2154 0.063 Uiso 1 1 calc R U .
C31 C 0.4580(10) 0.6003(9) 1.1630(13) 0.072(5) Uani 1 1 d . . .
H31A H 0.4790 0.6137 1.2393 0.087 Uiso 1 1 calc R U .
H31B H 0.4086 0.5726 1.1353 0.087 Uiso 1 1 calc R U .
C32 C 0.4254(11) 0.6512(8) 1.0819(14) 0.073(5) Uani 1 1 d . . .
H32A H 0.4722 0.6813 1.1154 0.088 Uiso 1 1 calc R U .
H32B H 0.3715 0.6680 1.0700 0.088 Uiso 1 1 calc R U .
N32 N 0.4033(6) 0.6317(6) 0.9683(9) 0.055(3) Uani 1 1 d . . .
H15N H 0.4053 0.6623 0.9311 0.066 Uiso 1 1 calc R U .
H16N H 0.3473 0.6166 0.9242 0.066 Uiso 1 1 calc R U .
N41 N 0.5891(6) 0.4958(5) 1.0428(9) 0.050(3) Uani 1 1 d . . .
H17N H 0.6211 0.5024 1.0154 0.060 Uiso 1 1 calc R U .
H18N H 0.6279 0.4925 1.1195 0.060 Uiso 1 1 calc R U .
C41 C 0.5370(9) 0.4410(8) 0.9934(16) 0.067(4) Uani 1 1 d . . .
H41A H 0.5119 0.4383 0.9121 0.080 Uiso 1 1 calc R U .
H41B H 0.5765 0.4075 1.0334 0.080 Uiso 1 1 calc R U .
O31 O 0.4449(9) 0.4784(8) 0.6480(16) 0.113(6) Uani 1 1 d . . .
O32 O -0.0393(11) 0.3202(8) 0.1287(15) 0.113(5) Uani 1 1 d . . .
O33 O 0.1160(13) 0.6850(9) 0.9881(16) 0.123(6) Uani 1 1 d . . .
O34 O 0.1351(13) 0.8181(9) 1.2265(18) 0.143(7) Uani 1 1 d . . .
O35 O 0.0000 0.7723(11) 1.0000 0.132(9) Uani 1 2 d S T P
O36 O 0.0000 0.553(2) 0.5000 0.211(18) Uani 1 2 d S T P
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'
Ni Ni 0.3393 1.1124 '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
O1 Sb1 O2 97.3(3) . .
O1 Sb1 O3 92.7(3) . .
O2 Sb1 O3 92.9(3) . .
O1 Sb2 O5 96.0(3) . .
O1 Sb2 O4 94.7(3) . .
O5 Sb2 O4 92.9(3) . .
O22 Sb3 O14 94.6(3) . .
O22 Sb3 O17 96.8(3) . .
O14 Sb3 O17 92.8(3) . .
O7 V1 O6 110.7(3) . .
O7 V1 O8 110.5(4) . .
O6 V1 O8 83.5(3) . .
O7 V1 O2 108.8(4) . .
O6 V1 O2 78.7(3) . .
O8 V1 O2 140.4(3) . .
O7 V1 O4 110.3(4) . .
O6 V1 O4 138.8(3) . .
O8 V1 O4 79.3(3) . .
O2 V1 O4 91.5(3) . .
O7 V1 V3 112.0(3) . .
O6 V1 V3 42.0(2) . .
O8 V1 V3 42.22(19) . .
O2 V1 V3 116.2(2) . .
O4 V1 V3 116.3(2) . .
O7 V1 V2 115.3(3) . .
O6 V1 V2 114.9(2) . .
O8 V1 V2 38.85(17) . .
O2 V1 V2 122.86(19) . .
O4 V1 V2 40.5(2) . .
V3 V1 V2 78.60(5) . .
O7 V1 V8 115.1(3) . .
O6 V1 V8 38.0(2) . .
O8 V1 V8 114.6(2) . .
O2 V1 V8 40.70(19) . .
O4 V1 V8 121.7(2) . .
V3 V1 V8 77.70(6) . .
V2 V1 V8 129.20(7) . .
O9 V2 O8 110.0(2) . .
O9 V2 O8 110.0(2) . 2_556
O8 V2 O8 140.1(4) . 2_556
O9 V2 O4 105.0(2) . .
O8 V2 O4 79.7(3) . .
O8 V2 O4 90.1(3) 2_556 .
O9 V2 O4 105.0(2) . 2_556
O8 V2 O4 90.1(3) . 2_556
O8 V2 O4 79.7(3) 2_556 2_556
O4 V2 O4 150.0(5) . 2_556
O9 V2 V1 111.46(5) . .
O8 V2 V1 39.4(2) . .
O8 V2 V1 121.5(2) 2_556 .
O4 V2 V1 40.38(17) . .
O4 V2 V1 124.9(2) 2_556 .
O9 V2 V1 111.46(5) . 2_556
O8 V2 V1 121.5(2) . 2_556
O8 V2 V1 39.4(2) 2_556 2_556
O4 V2 V1 124.9(2) . 2_556
O4 V2 V1 40.38(17) 2_556 2_556
V1 V2 V1 137.07(10) . 2_556
O11 V3 O10 109.1(3) . .
O11 V3 O6 107.2(3) . .
O10 V3 O6 90.8(3) . .
O11 V3 O8 107.9(3) . .
O10 V3 O8 142.7(3) . .
O6 V3 O8 82.5(3) . .
O11 V3 O5 105.5(4) . 2_556
O10 V3 O5 77.2(3) . 2_556
O6 V3 O5 147.3(3) . 2_556
O8 V3 O5 88.9(3) . 2_556
O11 V3 V1 107.7(3) . .
O10 V3 V1 126.2(2) . .
O6 V3 V1 40.97(19) . .
O8 V3 V1 42.2(2) . .
O5 V3 V1 127.2(2) 2_556 .
O11 V3 V4 110.7(3) . .
O10 V3 V4 37.52(19) . .
O6 V3 V4 123.3(2) . .
O8 V3 V4 121.79(19) . .
O5 V3 V4 39.8(2) 2_556 .
V1 V3 V4 141.69(6) . .
O13 V4 O10 111.7(4) . .
O13 V4 O12 111.5(4) . .
O10 V4 O12 82.2(3) . .
O13 V4 O3 110.0(4) . 2_556
O10 V4 O3 138.2(3) . 2_556
O12 V4 O3 80.2(3) . 2_556
O13 V4 O5 109.1(4) . 2_556
O10 V4 O5 78.3(3) . 2_556
O12 V4 O5 139.2(3) . 2_556
O3 V4 O5 90.9(3) 2_556 2_556
O13 V4 V6 112.5(3) . .
O10 V4 V6 41.1(2) . .
O12 V4 V6 42.0(2) . .
O3 V4 V6 117.2(2) 2_556 .
O5 V4 V6 115.2(2) 2_556 .
O13 V4 V5 116.3(3) . .
O10 V4 V5 113.7(2) . .
O12 V4 V5 39.34(19) . .
O3 V4 V5 40.9(2) 2_556 .
O5 V4 V5 121.8(2) 2_556 .
V6 V4 V5 78.87(6) . .
O13 V4 V3 114.9(3) . .
O10 V4 V3 37.9(2) . .
O12 V4 V3 113.7(2) . .
O3 V4 V3 121.6(2) 2_556 .
O5 V4 V3 40.5(2) 2_556 .
V6 V4 V3 77.10(6) . .
V5 V4 V3 128.44(7) . .
O16 V5 O15 110.5(3) . 2_556
O16 V5 O12 110.1(3) . .
O15 V5 O12 139.4(3) 2_556 .
O16 V5 O3 106.3(4) . 2_556
O15 V5 O3 90.3(3) 2_556 2_556
O12 V5 O3 80.1(3) . 2_556
O16 V5 O14 103.3(4) . .
O15 V5 O14 79.2(3) 2_556 .
O12 V5 O14 89.8(3) . .
O3 V5 O14 150.4(3) 2_556 .
O16 V5 V4 112.8(3) . .
O15 V5 V4 121.2(2) 2_556 .
O12 V5 V4 39.6(2) . .
O3 V5 V4 40.56(17) 2_556 .
O14 V5 V4 124.8(2) . .
O16 V5 V7 109.5(3) . 2_556
O15 V5 V7 38.8(2) 2_556 2_556
O12 V5 V7 122.1(2) . 2_556
O3 V5 V7 125.4(2) 2_556 2_556
O14 V5 V7 40.64(19) . 2_556
V4 V5 V7 137.70(7) . 2_556
O19 V6 O18 109.3(4) . .
O19 V6 O10 106.9(4) . .
O18 V6 O10 90.5(3) . .
O19 V6 O12 109.5(4) . .
O18 V6 O12 141.1(3) . .
O10 V6 O12 81.6(3) . .
O19 V6 O17 106.4(4) . .
O18 V6 O17 76.8(3) . .
O10 V6 O17 146.7(3) . .
O12 V6 O17 89.2(3) . .
O19 V6 V4 107.6(3) . .
O18 V6 V4 125.7(2) . .
O10 V6 V4 40.8(2) . .
O12 V6 V4 41.7(2) . .
O17 V6 V4 127.3(2) . .
O19 V6 V7 111.9(3) . .
O18 V6 V7 37.3(2) . .
O10 V6 V7 122.3(2) . .
O12 V6 V7 120.8(2) . .
O17 V6 V7 39.5(2) . .
V4 V6 V7 140.42(7) . .
O20 V7 O18 112.6(4) . .
O20 V7 O15 110.1(4) . .
O18 V7 O15 83.5(3) . .
O20 V7 O17 109.4(4) . .
O18 V7 O17 77.8(3) . .
O15 V7 O17 140.4(3) . .
O20 V7 O14 109.6(4) . 2_556
O18 V7 O14 137.6(3) . 2_556
O15 V7 O14 78.8(3) . 2_556
O17 V7 O14 91.9(3) . 2_556
O20 V7 V8 111.3(3) . .
O18 V7 V8 42.2(2) . .
O15 V7 V8 42.51(19) . .
O17 V7 V8 116.6(2) . .
O14 V7 V8 116.6(2) 2_556 .
O20 V7 V5 113.3(3) . 2_556
O18 V7 V5 115.0(2) . 2_556
O15 V7 V5 38.40(18) . 2_556
O17 V7 V5 124.1(2) . 2_556
O14 V7 V5 40.6(2) 2_556 2_556
V8 V7 V5 79.06(6) . 2_556
O20 V7 V6 116.4(3) . .
O18 V7 V6 37.3(2) . .
O15 V7 V6 114.4(2) . .
O17 V7 V6 40.6(2) . .
O14 V7 V6 121.6(2) 2_556 .
V8 V7 V6 77.82(6) . .
V5 V7 V6 129.97(7) 2_556 .
O21 V8 O6 109.8(3) . .
O21 V8 O18 106.6(3) . .
O6 V8 O18 89.9(3) . .
O21 V8 O15 108.7(4) . .
O6 V8 O15 141.3(3) . .
O18 V8 O15 82.6(3) . .
O21 V8 O2 106.7(3) . .
O6 V8 O2 77.3(3) . .
O18 V8 O2 146.6(3) . .
O15 V8 O2 88.4(3) . .
O21 V8 V7 106.1(3) . .
O6 V8 V7 126.4(2) . .
O18 V8 V7 41.5(2) . .
O15 V8 V7 42.2(2) . .
O2 V8 V7 127.4(2) . .
O21 V8 V1 112.8(3) . .
O6 V8 V1 37.60(19) . .
O18 V8 V1 121.9(2) . .
O15 V8 V1 120.13(19) . .
O2 V8 V1 39.7(2) . .
V7 V8 V1 141.08(6) . .
Sb2 O1 Sb1 133.9(4) . .
Sb1 O2 V1 137.4(4) . .
Sb1 O2 V8 123.0(4) . .
V1 O2 V8 99.6(3) . .
V4 O3 Sb1 140.8(4) 2_556 .
V4 O3 V5 98.5(3) 2_556 2_556
Sb1 O3 V5 120.6(3) . 2_556
Sb2 O4 V1 141.0(4) . .
Sb2 O4 V2 119.9(3) . .
V1 O4 V2 99.1(3) . .
Sb2 O5 V4 138.4(4) . 2_556
Sb2 O5 V3 121.9(4) . 2_556
V4 O5 V3 99.7(3) 2_556 2_556
V1 O6 V8 104.4(3) . .
V1 O6 V3 97.1(3) . .
V8 O6 V3 147.2(4) . .
V2 O8 V1 101.8(3) . .
V2 O8 V3 148.9(4) . .
V1 O8 V3 95.6(3) . .
V4 O10 V6 98.1(3) . .
V4 O10 V3 104.6(3) . .
V6 O10 V3 147.9(4) . .
V5 O12 V4 101.1(3) . .
V5 O12 V6 148.8(4) . .
V4 O12 V6 96.3(3) . .
Sb3 O14 V5 120.6(3) . .
Sb3 O14 V7 140.5(4) . 2_556
V5 O14 V7 98.8(3) . 2_556
V5 O15 V7 102.8(3) 2_556 .
V5 O15 V8 151.3(4) 2_556 .
V7 O15 V8 95.2(3) . .
Sb3 O17 V7 137.7(4) . .
Sb3 O17 V6 122.3(4) . .
V7 O17 V6 99.8(3) . .
V6 O18 V7 105.5(3) . .
V6 O18 V8 149.6(4) . .
V7 O18 V8 96.2(3) . .
Sb3 O22 Sb3 133.3(7) . 2_556
N2 Ni1 N11 92.0(4) . .
N2 Ni1 N22 92.2(4) . .
N11 Ni1 N22 92.0(4) . .
N2 Ni1 N1 80.0(4) . .
N11 Ni1 N1 96.8(4) . .
N22 Ni1 N1 168.4(4) . .
N2 Ni1 N12 170.2(4) . .
N11 Ni1 N12 81.3(4) . .
N22 Ni1 N12 95.2(4) . .
N1 Ni1 N12 93.6(4) . .
N2 Ni1 N21 94.4(4) . .
N11 Ni1 N21 170.5(4) . .
N22 Ni1 N21 80.8(4) . .
N1 Ni1 N21 91.2(4) . .
N12 Ni1 N21 93.2(4) . .
C1 N1 Ni1 108.2(8) . .
N1 C1 C2 107.4(12) . .
N2 C2 C1 110.2(9) . .
C2 N2 Ni1 108.5(8) . .
C11 N11 Ni1 106.9(9) . .
N11 C11 C12 111.3(13) . .
C11 C12 N12 110.7(11) . .
C12 N12 Ni1 107.5(8) . .
C21 N21 Ni1 109.1(8) . .
N21 C21 C22 108.6(9) . .
N22 C22 C21 107.7(10) . .
C22 N22 Ni1 108.9(7) . .
N41 Ni2 N41 79.5(6) 2_657 .
N41 Ni2 N32 94.1(4) 2_657 .
N41 Ni2 N32 171.5(5) . .
N41 Ni2 N32 171.5(5) 2_657 2_657
N41 Ni2 N32 94.1(4) . 2_657
N32 Ni2 N32 92.8(7) . 2_657
N41 Ni2 N31 93.4(5) 2_657 2_657
N41 Ni2 N31 90.9(4) . 2_657
N32 Ni2 N31 95.0(4) . 2_657
N32 Ni2 N31 81.1(5) 2_657 2_657
N41 Ni2 N31 90.9(4) 2_657 .
N41 Ni2 N31 93.4(5) . .
N32 Ni2 N31 81.1(5) . .
N32 Ni2 N31 95.0(4) 2_657 .
N31 Ni2 N31 174.4(7) 2_657 .
C31 N31 Ni2 109.5(8) . .
N31 C31 C32 108.3(13) . .
C31 C32 N32 110.1(14) . .
C32 N32 Ni2 108.6(9) . .
C41 N41 Ni2 110.4(7) . .
C41 C41 N41 108.5(11) 2_657 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O1 1.935(7) .
Sb1 O2 1.944(7) .
Sb1 O3 1.978(7) .
Sb2 O1 1.908(7) .
Sb2 O5 1.927(7) .
Sb2 O4 1.949(7) .
Sb3 O22 1.927(5) .
Sb3 O14 1.930(7) .
Sb3 O17 1.953(8) .
V1 O7 1.607(7) .
V1 O6 1.913(7) .
V1 O8 1.954(7) .
V1 O2 1.968(7) .
V1 O4 1.978(6) .
V1 V3 2.895(2) .
V1 V2 3.0155(17) .
V1 V8 3.036(2) .
V2 O9 1.597(11) .
V2 O8 1.932(6) .
V2 O8 1.932(6) 2_556
V2 O4 1.984(7) .
V2 O4 1.984(7) 2_556
V2 V1 3.0155(17) 2_556
V3 O11 1.619(7) .
V3 O10 1.931(8) .
V3 O6 1.951(7) .
V3 O8 1.955(7) .
V3 O5 2.006(7) 2_556
V3 V4 3.045(2) .
V4 O13 1.621(8) .
V4 O10 1.916(7) .
V4 O12 1.941(8) .
V4 O3 1.965(6) 2_556
V4 O5 1.975(7) 2_556
V4 V6 2.903(2) .
V4 V5 2.989(2) .
V5 O16 1.610(8) .
V5 O15 1.921(6) 2_556
V5 O12 1.930(6) .
V5 O3 1.980(8) 2_556
V5 O14 1.985(8) .
V5 V7 3.016(2) 2_556
V6 O19 1.607(7) .
V6 O18 1.912(7) .
V6 O10 1.927(8) .
V6 O12 1.956(7) .
V6 O17 2.011(8) .
V6 V7 3.044(2) .
V7 O20 1.614(8) .
V7 O18 1.913(7) .
V7 O15 1.936(7) .
V7 O17 1.967(8) .
V7 O14 1.987(7) 2_556
V7 V8 2.868(2) .
V7 V5 3.016(2) 2_556
V8 O21 1.600(7) .
V8 O6 1.929(7) .
V8 O18 1.939(7) .
V8 O15 1.946(6) .
V8 O2 2.008(7) .
O3 V4 1.965(6) 2_556
O3 V5 1.980(8) 2_556
O5 V4 1.976(7) 2_556
O5 V3 2.006(7) 2_556
O14 V7 1.987(7) 2_556
O15 V5 1.921(6) 2_556
O22 Sb3 1.927(5) 2_556
Ni1 N2 2.120(8) .
Ni1 N11 2.125(11) .
Ni1 N22 2.131(11) .
Ni1 N1 2.137(11) .
Ni1 N12 2.139(10) .
Ni1 N21 2.146(11) .
N1 C1 1.418(16) .
C1 C2 1.49(2) .
C2 N2 1.451(18) .
N11 C11 1.431(18) .
C11 C12 1.45(2) .
C12 N12 1.49(2) .
N21 C21 1.457(16) .
C21 C22 1.524(18) .
C22 N22 1.489(16) .
Ni2 N41 2.117(11) 2_657
Ni2 N41 2.117(11) .
Ni2 N32 2.124(11) .
Ni2 N32 2.124(12) 2_657
Ni2 N31 2.129(10) 2_657
Ni2 N31 2.129(10) .
N31 C31 1.46(2) .
C31 C32 1.49(3) .
C32 N32 1.496(19) .
N41 C41 1.47(2) .
C41 C41 1.47(3) 2_657
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
1 0.000 0.255 0.000 7.8 4.8
2 0.500 0.755 0.000 7.8 4.8
3 0.500 0.672 0.500 327.7 33.5
4 1.000 0.172 0.500 327.7 33.5
5 0.000 0.545 0.500 21.9 5.5
6 0.500 0.045 0.500 21.9 5.5
