#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:08:41 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181582 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/19/1541931.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_1541931
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, CoC6H24N6, C2H8N2, H2O'
_chemical_formula_sum            'C18 H90 Co3 N18 O51 Sb6 V15'
_chemical_formula_weight         3046.47
_chemical_name_common            '[Co(ethylendiamine)3]3{V15Sb6O42}*9H2O'
_chemical_name_systematic
; 
 '[Co(C2H8N2)3]3{V15Sb6O42}*9H2O'  
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-23 deposited with the CCDC.
2016-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 126.360(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2302(14)
_cell_length_b                   22.6142(16)
_cell_length_c                   14.4067(11)
_cell_measurement_reflns_used    10404
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.52
_cell_volume                     4783.0(8)
_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-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0540
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19592
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.639
_exptl_absorpt_correction_T_max  0.6407
_exptl_absorpt_correction_T_min  0.5249
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2928
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.177
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         10404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0854P)²+1.8281P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                9465
_reflns_number_total             10404
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04571a2.cif
_cod_data_source_block           mh133
_cod_depositor_comments
'Adding full bibliography for 1541930--1541933.cif.'
_cod_original_cell_volume        4783.0(6)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1541931
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sb1 Sb 0.99968(3) 0.40575(2) 0.16602(4) 0.02197(10) Uani 1 1 d .
Sb2 Sb 1.11696(3) 0.29728(2) 0.38515(4) 0.02378(11) Uani 1 1 d .
Sb3 Sb 0.91058(4) 0.65538(2) 0.51602(6) 0.03440(14) Uani 1 1 d .
V1 V 0.87502(7) 0.33235(5) 0.25858(10) 0.0172(2) Uani 1 1 d .
V2 V 1.0000 0.28389(7) 0.5000 0.0164(3) Uani 1 2 d S
V3 V 0.78113(7) 0.36900(5) 0.35438(10) 0.0170(2) Uani 1 1 d .
V4 V 0.80239(8) 0.44970(5) 0.53783(11) 0.0201(2) Uani 1 1 d .
V5 V 0.94987(8) 0.53769(5) 0.68700(11) 0.0222(2) Uani 1 1 d .
V6 V 0.77609(8) 0.53288(5) 0.36672(12) 0.0219(2) Uani 1 1 d .
V7 V 0.87374(9) 0.57806(5) 0.26736(12) 0.0244(3) Uani 1 1 d .
V8 V 0.82689(8) 0.46017(5) 0.17887(10) 0.0190(2) Uani 1 1 d .
O1 O 1.0722(4) 0.3342(2) 0.2404(5) 0.0246(10) Uani 1 1 d .
O2 O 0.9122(3) 0.3961(2) 0.2014(5) 0.0221(10) Uani 1 1 d .
O3 O 1.0816(3) 0.4547(2) 0.3083(5) 0.0229(10) Uani 1 1 d .
O4 O 1.0032(3) 0.3070(2) 0.3698(4) 0.0203(9) Uani 1 1 d .
O5 O 1.1709(4) 0.3678(2) 0.4795(5) 0.0252(11) Uani 1 1 d .
O6 O 0.7968(3) 0.3962(2) 0.2384(4) 0.0190(9) Uani 1 1 d .
O7 O 0.8184(4) 0.2838(2) 0.1576(5) 0.0284(11) Uani 1 1 d .
O8 O 0.8770(3) 0.3125(2) 0.3921(4) 0.0188(9) Uani 1 1 d .
O9 O 1.0000 0.2133(3) 0.5000 0.0239(14) Uani 1 2 d S
O10 O 0.7616(3) 0.4491(2) 0.3809(5) 0.0224(10) Uani 1 1 d .
O11 O 0.6850(3) 0.3336(2) 0.2871(5) 0.0265(11) Uani 1 1 d .
O12 O 0.8381(4) 0.5301(2) 0.5333(5) 0.0248(10) Uani 1 1 d .
O13 O 0.7162(4) 0.4491(3) 0.5443(5) 0.0324(12) Uani 1 1 d .
O14 O 0.9953(4) 0.5971(2) 0.6307(6) 0.0294(12) Uani 1 1 d .
O15 O 0.9232(4) 0.5167(2) 0.2246(5) 0.0250(10) Uani 1 1 d .
O16 O 0.9314(4) 0.5754(3) 0.7666(6) 0.0316(12) Uani 1 1 d .
O17 O 0.8602(4) 0.5984(2) 0.3902(5) 0.0293(12) Uani 1 1 d .
O18 O 0.7958(4) 0.5158(2) 0.2529(5) 0.0238(10) Uani 1 1 d .
O19 O 0.6764(4) 0.5629(3) 0.3033(6) 0.0333(13) Uani 1 1 d .
O20 O 0.8207(5) 0.6268(3) 0.1661(6) 0.0376(14) Uani 1 1 d .
O21 O 0.7502(4) 0.4665(3) 0.0431(5) 0.0295(12) Uani 1 1 d .
O22 O 1.0000 0.6897(4) 0.5000 0.043(2) Uani 1 2 d S
Co1 Co 0.71731(7) 0.61129(5) 0.77756(10) 0.0275(2) Uani 1 1 d .
N1 N 0.7133(5) 0.5183(3) 0.8191(8) 0.0369(16) Uani 1 1 d .
H1N H 0.6991 0.5157 0.8706 0.044 Uiso 1 1 calc R
H2N H 0.6701 0.4977 0.7535 0.044 Uiso 1 1 calc R
C1 C 0.8032(8) 0.4943(4) 0.8694(10) 0.045(2) Uani 1 1 d .
H1A H 0.8115 0.4875 0.8083 0.054 Uiso 1 1 calc R
H1B H 0.8100 0.4560 0.9069 0.054 Uiso 1 1 calc R
C2 C 0.8737(6) 0.5371(4) 0.9567(9) 0.039(2) Uani 1 1 d .
H2A H 0.8678 0.5419 1.0203 0.046 Uiso 1 1 calc R
H2B H 0.9353 0.5215 0.9895 0.046 Uiso 1 1 calc R
N2 N 0.8614(5) 0.5945(3) 0.9016(7) 0.0318(15) Uani 1 1 d .
H3N H 0.8892 0.5941 0.8652 0.038 Uiso 1 1 calc R
H4N H 0.8876 0.6239 0.9563 0.038 Uiso 1 1 calc R
N11 N 0.7099(6) 0.6515(4) 0.9085(7) 0.0398(17) Uani 1 1 d .
H5N H 0.7522 0.6348 0.9793 0.048 Uiso 1 1 calc R
H6N H 0.7210 0.6915 0.9130 0.048 Uiso 1 1 calc R
C11 C 0.6192(8) 0.6408(5) 0.8743(10) 0.046(2) Uani 1 1 d .
H11A H 0.6078 0.6657 0.9211 0.055 Uiso 1 1 calc R
H11B H 0.6133 0.5989 0.8885 0.055 Uiso 1 1 calc R
C12 C 0.5518(7) 0.6545(4) 0.7520(11) 0.049(3) Uani 1 1 d .
H12A H 0.5532 0.6974 0.7393 0.059 Uiso 1 1 calc R
H12B H 0.4901 0.6445 0.7289 0.059 Uiso 1 1 calc R
N12 N 0.5705(5) 0.6205(4) 0.6792(8) 0.0423(19) Uani 1 1 d .
H7N H 0.5477 0.6403 0.6114 0.051 Uiso 1 1 calc R
H8N H 0.5434 0.5838 0.6618 0.051 Uiso 1 1 calc R
N21 N 0.7114(6) 0.5846(3) 0.6274(7) 0.0364(16) Uani 1 1 d .
H9N H 0.7635 0.5645 0.6504 0.044 Uiso 1 1 calc R
H10N H 0.6622 0.5602 0.5806 0.044 Uiso 1 1 calc R
C21 C 0.7026(6) 0.6387(4) 0.5649(8) 0.0341(18) Uani 1 1 d .
H21A H 0.6394 0.6537 0.5210 0.041 Uiso 1 1 calc R
H21B H 0.7167 0.6299 0.5097 0.041 Uiso 1 1 calc R
C22 C 0.7673(6) 0.6846(3) 0.6496(8) 0.0308(17) Uani 1 1 d .
H22A H 0.8308 0.6702 0.6925 0.037 Uiso 1 1 calc R
H22B H 0.7618 0.7214 0.6087 0.037 Uiso 1 1 calc R
N22 N 0.7437(6) 0.6960(3) 0.7298(7) 0.0348(15) Uani 1 1 d .
H11N H 0.6928 0.7197 0.6949 0.042 Uiso 1 1 calc R
H12N H 0.7909 0.7152 0.7945 0.042 Uiso 1 1 calc R
Co2 Co 0.5000 0.43093(7) 0.0000 0.0288(3) Uani 1 2 d S
N31 N 0.4702(5) 0.4255(4) -0.1703(7) 0.0361(16) Uani 1 1 d .
H13N H 0.4180 0.4038 -0.2192 0.043 Uiso 1 1 calc R
H14N H 0.4619 0.4627 -0.2008 0.043 Uiso 1 1 calc R
C31 C 0.5497(8) 0.3960(6) -0.1557(10) 0.056(3) Uani 1 1 d .
H31A H 0.6005 0.4245 -0.1241 0.068 Uiso 1 1 calc R
H31B H 0.5325 0.3821 -0.2314 0.068 Uiso 1 1 calc R
C32 C 0.5793(8) 0.3447(5) -0.0754(10) 0.048(2) Uani 1 1 d .
H32A H 0.5309 0.3142 -0.1114 0.058 Uiso 1 1 calc R
H32B H 0.6350 0.3269 -0.0605 0.058 Uiso 1 1 calc R
N32 N 0.5975(5) 0.3638(4) 0.0324(7) 0.0379(17) Uani 1 1 d .
H15N H 0.6556 0.3788 0.0799 0.045 Uiso 1 1 calc R
H16N H 0.5934 0.3320 0.0690 0.045 Uiso 1 1 calc R
N41 N 0.4084(5) 0.5053(4) -0.0466(8) 0.0418(19) Uani 1 1 d .
H17N H 0.3693 0.5089 -0.1255 0.050 Uiso 1 1 calc R
H18N H 0.3743 0.4992 -0.0195 0.050 Uiso 1 1 calc R
C41 C 0.4625(8) 0.5590(6) 0.0037(14) 0.063(4) Uani 1 1 d .
H41A H 0.4235 0.5940 -0.0374 0.076 Uiso 1 1 calc R
H41B H 0.4858 0.5619 0.0855 0.076 Uiso 1 1 calc R
O31 O 0.5575(7) 0.5213(4) 0.3497(11) 0.071(3) Uani 1 1 d .
O32 O 1.0401(7) 0.6765(4) 0.8742(11) 0.077(3) Uani 1 1 d .
O33 O 0.8911(8) 0.3179(4) 0.0201(8) 0.066(2) Uani 1 1 d .
O34 O 0.8737(8) 0.1846(5) -0.2221(11) 0.081(3) Uani 1 1 d .
O35 O 1.0000 0.2307(7) 0.0000 0.117(8) Uani 1 2 d S
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'
Co Co 0.3494 0.9721 '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
O2 Sb1 O1 98.9(2) . .
O2 Sb1 O3 91.3(2) . .
O1 Sb1 O3 92.6(2) . .
O1 Sb2 O5 96.7(2) . .
O1 Sb2 O4 95.1(2) . .
O5 Sb2 O4 92.9(2) . .
O22 Sb3 O17 96.9(2) . .
O22 Sb3 O14 94.1(2) . .
O17 Sb3 O14 92.3(2) . .
O7 V1 O6 110.7(3) . .
O7 V1 O8 111.1(3) . .
O6 V1 O8 84.3(2) . .
O7 V1 O2 108.4(3) . .
O6 V1 O2 78.21(19) . .
O8 V1 O2 140.3(2) . .
O7 V1 O4 110.4(3) . .
O6 V1 O4 138.8(2) . .
O8 V1 O4 79.2(2) . .
O2 V1 O4 91.0(2) . .
O7 V1 V3 112.5(2) . .
O6 V1 V3 42.35(14) . .
O8 V1 V3 42.70(14) . .
O2 V1 V3 116.03(14) . .
O4 V1 V3 116.52(15) . .
O7 V1 V2 115.7(2) . .
O6 V1 V2 115.60(15) . .
O8 V1 V2 38.83(13) . .
O2 V1 V2 122.44(16) . .
O4 V1 V2 40.43(14) . .
V3 V1 V2 79.02(4) . .
O7 V1 V8 114.8(2) . .
O6 V1 V8 37.67(14) . .
O8 V1 V8 114.98(14) . .
O2 V1 V8 40.55(13) . .
O4 V1 V8 121.28(15) . .
V3 V1 V8 77.72(4) . .
V2 V1 V8 129.23(5) . .
O9 V2 O8 109.59(14) . 2_756
O9 V2 O8 109.59(14) . .
O8 V2 O8 140.8(3) 2_756 .
O9 V2 O4 105.27(15) . .
O8 V2 O4 90.1(2) 2_756 .
O8 V2 O4 79.7(2) . .
O9 V2 O4 105.27(15) . 2_756
O8 V2 O4 79.7(2) 2_756 2_756
O8 V2 O4 90.1(2) . 2_756
O4 V2 O4 149.5(3) . 2_756
O9 V2 V1 111.31(3) . 2_756
O8 V2 V1 39.40(15) 2_756 2_756
O8 V2 V1 121.94(15) . 2_756
O4 V2 V1 124.77(15) . 2_756
O4 V2 V1 40.39(14) 2_756 2_756
O9 V2 V1 111.31(3) . .
O8 V2 V1 121.94(15) 2_756 .
O8 V2 V1 39.40(15) . .
O4 V2 V1 40.39(14) . .
O4 V2 V1 124.77(15) 2_756 .
V1 V2 V1 137.38(7) 2_756 .
O11 V3 O10 108.7(2) . .
O11 V3 O6 107.3(3) . .
O10 V3 O6 90.6(2) . .
O11 V3 O8 108.3(2) . .
O10 V3 O8 142.7(2) . .
O6 V3 O8 83.4(2) . .
O11 V3 O5 105.0(3) . 2_756
O10 V3 O5 77.1(2) . 2_756
O6 V3 O5 147.6(2) . 2_756
O8 V3 O5 88.5(2) . 2_756
O11 V3 V1 108.0(2) . .
O10 V3 V1 126.63(15) . .
O6 V3 V1 41.64(14) . .
O8 V3 V1 42.47(15) . .
O5 V3 V1 127.23(16) 2_756 .
O11 V3 V4 110.5(2) . .
O10 V3 V4 37.55(16) . .
O6 V3 V4 123.09(15) . .
O8 V3 V4 121.04(16) . .
O5 V3 V4 39.61(15) 2_756 .
V1 V3 V4 141.45(5) . .
O13 V4 O10 110.8(3) . .
O13 V4 O12 111.3(3) . .
O10 V4 O12 82.6(2) . .
O13 V4 O3 111.5(3) . 2_756
O10 V4 O3 137.6(2) . 2_756
O12 V4 O3 79.9(2) . 2_756
O13 V4 O5 108.6(3) . 2_756
O10 V4 O5 78.2(2) . 2_756
O12 V4 O5 139.6(2) . 2_756
O3 V4 O5 90.9(2) 2_756 2_756
O13 V4 V6 112.0(2) . .
O10 V4 V6 41.42(15) . .
O12 V4 V6 41.99(17) . .
O3 V4 V6 116.53(15) 2_756 .
O5 V4 V6 115.48(17) 2_756 .
O13 V4 V5 116.8(2) . .
O10 V4 V5 114.01(16) . .
O12 V4 V5 39.33(17) . .
O3 V4 V5 40.68(15) 2_756 .
O5 V4 V5 122.15(17) 2_756 .
V6 V4 V5 78.75(5) . .
O13 V4 V3 114.5(2) . .
O10 V4 V3 37.82(15) . .
O12 V4 V3 113.84(17) . .
O3 V4 V3 120.88(16) 2_756 .
O5 V4 V3 40.43(17) 2_756 .
V6 V4 V3 77.25(4) . .
V5 V4 V3 128.34(5) . .
O16 V5 O15 109.5(3) . 2_756
O16 V5 O12 109.8(3) . .
O15 V5 O12 140.6(2) 2_756 .
O16 V5 O3 106.9(3) . 2_756
O15 V5 O3 90.1(2) 2_756 2_756
O12 V5 O3 79.9(2) . 2_756
O16 V5 O14 104.2(3) . .
O15 V5 O14 78.9(2) 2_756 .
O12 V5 O14 90.2(2) . .
O3 V5 O14 148.9(2) 2_756 .
O16 V5 V4 112.6(2) . .
O15 V5 V4 121.80(16) 2_756 .
O12 V5 V4 39.64(16) . .
O3 V5 V4 40.31(16) 2_756 .
O14 V5 V4 124.84(19) . .
O16 V5 V7 109.2(2) . 2_756
O15 V5 V7 38.97(17) 2_756 2_756
O12 V5 V7 122.68(17) . 2_756
O3 V5 V7 124.99(16) 2_756 2_756
O14 V5 V7 40.15(18) . 2_756
V4 V5 V7 138.21(5) . 2_756
O19 V6 O18 108.6(3) . .
O19 V6 O10 106.9(3) . .
O18 V6 O10 90.0(2) . .
O19 V6 O12 110.2(3) . .
O18 V6 O12 141.2(2) . .
O10 V6 O12 81.7(2) . .
O19 V6 O17 105.9(3) . .
O18 V6 O17 77.4(2) . .
O10 V6 O17 147.1(2) . .
O12 V6 O17 89.3(2) . .
O19 V6 V4 108.3(2) . .
O18 V6 V4 125.17(16) . .
O10 V6 V4 40.78(16) . .
O12 V6 V4 41.71(16) . .
O17 V6 V4 127.45(18) . .
O19 V6 V7 111.5(2) . .
O18 V6 V7 37.50(16) . .
O10 V6 V7 122.07(15) . .
O12 V6 V7 120.89(17) . .
O17 V6 V7 39.89(17) . .
V4 V6 V7 140.10(5) . .
O20 V7 O18 113.2(3) . .
O20 V7 O15 110.1(3) . .
O18 V7 O15 84.0(2) . .
O20 V7 O14 109.6(3) . 2_756
O18 V7 O14 137.1(2) . 2_756
O15 V7 O14 78.9(2) . 2_756
O20 V7 O17 108.9(3) . .
O18 V7 O17 78.0(2) . .
O15 V7 O17 140.9(2) . .
O14 V7 O17 91.2(3) 2_756 .
O20 V7 V8 111.9(3) . .
O18 V7 V8 42.47(15) . .
O15 V7 V8 42.67(15) . .
O14 V7 V8 116.47(17) 2_756 .
O17 V7 V8 116.93(17) . .
O20 V7 V5 113.2(2) . 2_756
O18 V7 V5 115.23(15) . 2_756
O15 V7 V5 38.56(16) . 2_756
O14 V7 V5 40.52(17) 2_756 2_756
O17 V7 V5 123.84(19) . 2_756
V8 V7 V5 79.22(4) . 2_756
O20 V7 V6 116.7(2) . .
O18 V7 V6 37.33(16) . .
O15 V7 V6 114.81(16) . .
O14 V7 V6 120.69(18) 2_756 .
O17 V7 V6 40.65(17) . .
V8 V7 V6 78.08(4) . .
V5 V7 V6 129.82(5) 2_756 .
O21 V8 O6 109.9(3) . .
O21 V8 O18 106.6(3) . .
O6 V8 O18 89.4(2) . .
O21 V8 O15 108.3(3) . .
O6 V8 O15 141.6(2) . .
O18 V8 O15 83.5(2) . .
O21 V8 O2 107.1(3) . .
O6 V8 O2 77.49(19) . .
O18 V8 O2 146.2(2) . .
O15 V8 O2 87.9(2) . .
O21 V8 V7 106.0(2) . .
O6 V8 V7 126.32(16) . .
O18 V8 V7 42.00(15) . .
O15 V8 V7 42.65(16) . .
O2 V8 V7 127.11(16) . .
O21 V8 V1 113.2(2) . .
O6 V8 V1 37.85(13) . .
O18 V8 V1 121.49(16) . .
O15 V8 V1 119.79(16) . .
O2 V8 V1 39.65(14) . .
V7 V8 V1 140.81(6) . .
Sb2 O1 Sb1 131.9(3) . .
Sb1 O2 V1 136.7(2) . .
Sb1 O2 V8 123.5(2) . .
V1 O2 V8 99.8(2) . .
V4 O3 V5 99.0(2) 2_756 2_756
V4 O3 Sb1 140.7(3) 2_756 .
V5 O3 Sb1 120.3(3) 2_756 .
Sb2 O4 V1 141.7(3) . .
Sb2 O4 V2 119.1(2) . .
V1 O4 V2 99.2(2) . .
Sb2 O5 V4 138.1(3) . 2_756
Sb2 O5 V3 121.9(3) . 2_756
V4 O5 V3 100.0(2) 2_756 2_756
V8 O6 V1 104.5(2) . .
V8 O6 V3 147.6(3) . .
V1 O6 V3 96.0(2) . .
V2 O8 V1 101.8(2) . .
V2 O8 V3 149.2(3) . .
V1 O8 V3 94.8(2) . .
V4 O10 V3 104.6(2) . .
V4 O10 V6 97.8(2) . .
V3 O10 V6 147.6(3) . .
V5 O12 V4 101.0(3) . .
V5 O12 V6 148.6(3) . .
V4 O12 V6 96.3(2) . .
Sb3 O14 V7 141.0(3) . 2_756
Sb3 O14 V5 119.3(3) . .
V7 O14 V5 99.3(3) 2_756 .
V5 O15 V7 102.5(3) 2_756 .
V5 O15 V8 151.1(3) 2_756 .
V7 O15 V8 94.7(2) . .
Sb3 O17 V7 138.0(3) . .
Sb3 O17 V6 122.3(3) . .
V7 O17 V6 99.5(3) . .
V6 O18 V7 105.2(3) . .
V6 O18 V8 150.0(3) . .
V7 O18 V8 95.5(2) . .
Sb3 O22 Sb3 132.8(5) . 2_756
N2 Co1 N11 91.5(3) . .
N2 Co1 N12 168.4(3) . .
N11 Co1 N12 80.7(3) . .
N2 Co1 N22 91.6(3) . .
N11 Co1 N22 92.6(3) . .
N12 Co1 N22 97.3(3) . .
N2 Co1 N21 95.3(3) . .
N11 Co1 N21 169.8(3) . .
N12 Co1 N21 93.6(3) . .
N22 Co1 N21 79.7(3) . .
N2 Co1 N1 80.1(3) . .
N11 Co1 N1 97.7(3) . .
N12 Co1 N1 92.4(3) . .
N22 Co1 N1 166.9(3) . .
N21 Co1 N1 90.9(3) . .
C1 N1 Co1 106.4(6) . .
N1 C1 C2 109.4(7) . .
N2 C2 C1 109.6(8) . .
C2 N2 Co1 108.8(5) . .
C11 N11 Co1 106.5(7) . .
N11 C11 C12 110.6(8) . .
C11 C12 N12 111.0(8) . .
C12 N12 Co1 107.3(6) . .
C21 N21 Co1 107.5(5) . .
N21 C21 C22 109.3(7) . .
N22 C22 C21 107.7(7) . .
C22 N22 Co1 108.3(5) . .
N32 Co2 N32 91.0(4) 2_655 .
N32 Co2 N41 171.4(3) 2_655 2_655
N32 Co2 N41 95.4(3) . 2_655
N32 Co2 N41 95.4(3) 2_655 .
N32 Co2 N41 171.4(3) . .
N41 Co2 N41 78.8(4) 2_655 .
N32 Co2 N31 95.3(3) 2_655 .
N32 Co2 N31 80.1(3) . .
N41 Co2 N31 91.4(3) 2_655 .
N41 Co2 N31 93.6(3) . .
N32 Co2 N31 80.1(3) 2_655 2_655
N32 Co2 N31 95.3(3) . 2_655
N41 Co2 N31 93.6(3) 2_655 2_655
N41 Co2 N31 91.4(3) . 2_655
N31 Co2 N31 173.5(4) . 2_655
C31 N31 Co2 107.1(6) . .
N31 C31 C32 109.2(8) . .
N32 C32 C31 110.3(8) . .
C32 N32 Co2 109.9(6) . .
C41 N41 Co2 108.8(6) . .
C41 C41 N41 110.9(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O2 1.953(5) .
Sb1 O1 1.958(5) .
Sb1 O3 2.007(5) .
Sb2 O1 1.921(6) .
Sb2 O5 1.942(6) .
Sb2 O4 1.963(5) .
Sb3 O22 1.939(3) .
Sb3 O17 1.953(6) .
Sb3 O14 1.956(6) .
V1 O7 1.615(5) .
V1 O6 1.927(5) .
V1 O8 1.955(5) .
V1 O2 1.969(5) .
V1 O4 1.979(5) .
V1 V3 2.8848(15) .
V1 V2 3.0155(13) .
V1 V8 3.0413(16) .
V2 O9 1.597(7) .
V2 O8 1.931(5) 2_756
V2 O8 1.931(5) .
V2 O4 1.981(5) .
V2 O4 1.981(5) 2_756
V2 V1 3.0155(13) 2_756
V3 O11 1.624(5) .
V3 O10 1.928(5) .
V3 O6 1.954(5) .
V3 O8 1.963(5) .
V3 O5 2.003(6) 2_756
V3 V4 3.0417(17) .
V4 O13 1.628(5) .
V4 O10 1.916(5) .
V4 O12 1.945(6) .
V4 O3 1.960(5) 2_756
V4 O5 1.969(5) 2_756
V4 V6 2.9058(17) .
V4 V5 2.9925(17) .
V5 O16 1.616(5) .
V5 O15 1.926(5) 2_756
V5 O12 1.932(6) .
V5 O3 1.975(5) 2_756
V5 O14 1.986(6) .
V5 V7 3.0165(16) 2_756
V6 O19 1.621(5) .
V6 O18 1.914(5) .
V6 O10 1.940(5) .
V6 O12 1.956(6) .
V6 O17 2.012(6) .
V6 V7 3.0469(16) .
V7 O20 1.614(6) .
V7 O18 1.922(5) .
V7 O15 1.943(5) .
V7 O14 1.971(6) 2_756
V7 O17 1.981(6) .
V7 V8 2.8585(18) .
V7 V5 3.0165(16) 2_756
V8 O21 1.600(6) .
V8 O6 1.920(5) .
V8 O18 1.939(5) .
V8 O15 1.944(5) .
V8 O2 2.007(5) .
O3 V4 1.960(5) 2_756
O3 V5 1.975(5) 2_756
O5 V4 1.969(5) 2_756
O5 V3 2.003(6) 2_756
O14 V7 1.971(6) 2_756
O15 V5 1.926(5) 2_756
O22 Sb3 1.939(3) 2_756
Co1 N2 2.162(7) .
Co1 N11 2.169(7) .
Co1 N12 2.172(7) .
Co1 N22 2.184(7) .
Co1 N21 2.186(8) .
Co1 N1 2.201(7) .
N1 C1 1.448(12) .
C1 C2 1.500(16) .
C2 N2 1.468(10) .
N11 C11 1.438(13) .
C11 C12 1.464(17) .
C12 N12 1.494(14) .
N21 C21 1.470(11) .
C21 C22 1.500(13) .
C22 N22 1.477(11) .
Co2 N32 2.168(8) 2_655
Co2 N32 2.168(8) .
Co2 N41 2.177(8) 2_655
Co2 N41 2.177(8) .
Co2 N31 2.180(8) .
Co2 N31 2.180(8) 2_655
N31 C31 1.493(14) .
C31 C32 1.495(18) .
C32 N32 1.449(13) .
N41 C41 1.458(16) .
C41 C41 1.43(2) 2_655
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 0.500 0.328 0.500 320.8 47.2
2 1.000 0.828 0.500 320.8 47.2
3 0.000 0.454 0.500 21.9 10.7
4 0.500 0.954 0.500 21.9 10.7
