#------------------------------------------------------------------------------
#$Date: 2016-04-05 18:08:41 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181582 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/19/1541932.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_1541932
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 H90 Fe3 N18 O51 Sb6 V15'
_chemical_formula_weight         3037.23
_chemical_name_common            '[Fe(ethylendiamine)3]3{V15Sb6O42}*9H2O'
_chemical_name_systematic
; 
 '[Fe(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                 126.1930(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.1991(4)
_cell_length_b                   22.6260(6)
_cell_length_c                   14.3614(3)
_cell_measurement_reflns_used    11411
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      1.65
_cell_volume                     4772.5(2)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37515
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.582
_exptl_absorpt_correction_T_max  0.7136
_exptl_absorpt_correction_T_min  0.3124
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Shape (STOE & CIE, 1998)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    2.114
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2922
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         11411
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0452P)²+3.0716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                10527
_reflns_number_total             11411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04571a2.cif
_cod_data_source_block           mh231
_cod_depositor_comments
'Adding full bibliography for 1541930--1541933.cif.'
_cod_original_cell_volume        4772.49(19)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               1541932
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 0.99931(2) 0.405869(14) 0.16513(3) 0.02989(7) Uani 1 1 d .
Sb2 Sb 1.11668(2) 0.297537(14) 0.38426(3) 0.02994(7) Uani 1 1 d .
Sb3 Sb 0.91084(3) 0.654938(16) 0.51669(4) 0.04313(9) Uani 1 1 d .
V1 V 0.87509(5) 0.33244(3) 0.25883(7) 0.02494(15) Uani 1 1 d .
V2 V 1.0000 0.28374(4) 0.5000 0.0229(2) Uani 1 2 d S
V3 V 0.78147(5) 0.36902(3) 0.35552(7) 0.02503(15) Uani 1 1 d .
V4 V 0.80293(5) 0.44992(4) 0.53945(7) 0.02835(16) Uani 1 1 d .
V5 V 0.95052(6) 0.53763(4) 0.68882(8) 0.03029(17) Uani 1 1 d .
V6 V 0.77671(6) 0.53261(4) 0.36836(8) 0.03101(18) Uani 1 1 d .
V7 V 0.87356(6) 0.57778(4) 0.26719(8) 0.03359(18) Uani 1 1 d .
V8 V 0.82685(5) 0.46013(4) 0.17900(7) 0.02716(16) Uani 1 1 d .
O1 O 1.0718(2) 0.33476(16) 0.2390(3) 0.0328(7) Uani 1 1 d .
O2 O 0.9121(2) 0.39603(14) 0.2012(3) 0.0296(7) Uani 1 1 d .
O3 O 1.0811(2) 0.45512(16) 0.3067(3) 0.0308(7) Uani 1 1 d .
O4 O 1.0029(2) 0.30706(16) 0.3695(3) 0.0300(7) Uani 1 1 d .
O5 O 1.1707(2) 0.36807(15) 0.4783(3) 0.0304(7) Uani 1 1 d .
O6 O 0.7977(2) 0.39575(15) 0.2399(3) 0.0281(7) Uani 1 1 d .
O7 O 0.8194(2) 0.28403(16) 0.1583(3) 0.0350(8) Uani 1 1 d .
O8 O 0.8767(2) 0.31244(14) 0.3922(3) 0.0255(6) Uani 1 1 d .
O9 O 1.0000 0.2125(2) 0.5000 0.0333(10) Uani 1 2 d S
O10 O 0.7627(2) 0.44936(16) 0.3830(3) 0.0305(7) Uani 1 1 d .
O11 O 0.6856(2) 0.33406(17) 0.2885(3) 0.0340(8) Uani 1 1 d .
O12 O 0.8388(2) 0.53020(15) 0.5355(3) 0.0316(7) Uani 1 1 d .
O13 O 0.7175(3) 0.44970(19) 0.5478(4) 0.0429(9) Uani 1 1 d .
O14 O 0.9954(3) 0.59685(16) 0.6322(4) 0.0385(8) Uani 1 1 d .
O15 O 0.9235(2) 0.51621(16) 0.2244(3) 0.0331(7) Uani 1 1 d .
O16 O 0.9320(3) 0.57560(18) 0.7686(3) 0.0402(8) Uani 1 1 d .
O17 O 0.8605(3) 0.59796(17) 0.3911(4) 0.0386(8) Uani 1 1 d .
O18 O 0.7962(2) 0.51562(15) 0.2540(3) 0.0310(7) Uani 1 1 d .
O19 O 0.6776(3) 0.56285(19) 0.3064(4) 0.0456(10) Uani 1 1 d .
O20 O 0.8205(3) 0.62723(19) 0.1662(4) 0.0500(10) Uani 1 1 d .
O21 O 0.7495(2) 0.46589(18) 0.0434(3) 0.0392(9) Uani 1 1 d .
O22 O 1.0000 0.6898(3) 0.5000 0.0548(16) Uani 1 2 d S
Fe1 Fe 0.71565(5) 0.61155(4) 0.77546(7) 0.03925(18) Uani 1 1 d .
N1 N 0.7136(3) 0.5166(2) 0.8172(5) 0.0456(11) Uani 1 1 d .
H1N H 0.7001 0.5135 0.8694 0.055 Uiso 1 1 calc R
H2N H 0.6703 0.4962 0.7515 0.055 Uiso 1 1 calc R
C1 C 0.8029(5) 0.4927(3) 0.8655(6) 0.0525(16) Uani 1 1 d .
H1A H 0.8116 0.4875 0.8042 0.063 Uiso 1 1 calc R
H1B H 0.8096 0.4537 0.9011 0.063 Uiso 1 1 calc R
C2 C 0.8722(4) 0.5353(3) 0.9552(6) 0.0497(15) Uani 1 1 d .
H2A H 0.8647 0.5390 1.0178 0.060 Uiso 1 1 calc R
H2B H 0.9342 0.5201 0.9891 0.060 Uiso 1 1 calc R
N2 N 0.8612(3) 0.5935(2) 0.9033(4) 0.0396(10) Uani 1 1 d .
H3N H 0.8902 0.5940 0.8682 0.047 Uiso 1 1 calc R
H4N H 0.8868 0.6222 0.9596 0.047 Uiso 1 1 calc R
N11 N 0.7054(4) 0.6529(3) 0.9069(5) 0.0550(13) Uani 1 1 d .
H5N H 0.7481 0.6368 0.9784 0.066 Uiso 1 1 calc R
H6N H 0.7159 0.6929 0.9104 0.066 Uiso 1 1 calc R
C11 C 0.6167(6) 0.6423(4) 0.8751(8) 0.072(2) Uani 1 1 d .
H11A H 0.6058 0.6672 0.9225 0.087 Uiso 1 1 calc R
H11B H 0.6111 0.6004 0.8898 0.087 Uiso 1 1 calc R
C12 C 0.5500(5) 0.6556(4) 0.7550(8) 0.068(2) Uani 1 1 d .
H12A H 0.5524 0.6983 0.7420 0.082 Uiso 1 1 calc R
H12B H 0.4885 0.6466 0.7334 0.082 Uiso 1 1 calc R
N12 N 0.5663(4) 0.6196(3) 0.6771(5) 0.0587(15) Uani 1 1 d .
H7N H 0.5421 0.6389 0.6084 0.070 Uiso 1 1 calc R
H8N H 0.5398 0.5828 0.6618 0.070 Uiso 1 1 calc R
N21 N 0.7089(3) 0.5873(2) 0.6198(4) 0.0434(11) Uani 1 1 d .
H9N H 0.7600 0.5662 0.6416 0.052 Uiso 1 1 calc R
H10N H 0.6587 0.5639 0.5715 0.052 Uiso 1 1 calc R
C21 C 0.7030(4) 0.6411(3) 0.5593(5) 0.0434(13) Uani 1 1 d .
H21A H 0.6401 0.6569 0.5140 0.052 Uiso 1 1 calc R
H21B H 0.7187 0.6323 0.5054 0.052 Uiso 1 1 calc R
C22 C 0.7687(4) 0.6863(2) 0.6478(5) 0.0400(12) Uani 1 1 d .
H22A H 0.8319 0.6713 0.6900 0.048 Uiso 1 1 calc R
H22B H 0.7644 0.7235 0.6087 0.048 Uiso 1 1 calc R
N22 N 0.7460(4) 0.6974(2) 0.7297(5) 0.0444(11) Uani 1 1 d .
H11N H 0.6961 0.7220 0.6964 0.053 Uiso 1 1 calc R
H12N H 0.7941 0.7156 0.7951 0.053 Uiso 1 1 calc R
Fe2 Fe 0.5000 0.43029(6) 0.0000 0.0408(3) Uani 1 2 d S
N31 N 0.4723(3) 0.4237(3) -0.1715(4) 0.0486(12) Uani 1 1 d .
H13N H 0.4209 0.4013 -0.2198 0.058 Uiso 1 1 calc R
H14N H 0.4622 0.4608 -0.2032 0.058 Uiso 1 1 calc R
C31 C 0.5503(5) 0.3964(4) -0.1597(6) 0.067(2) Uani 1 1 d .
H31A H 0.6006 0.4253 -0.1279 0.081 Uiso 1 1 calc R
H31B H 0.5328 0.3832 -0.2360 0.081 Uiso 1 1 calc R
C32 C 0.5807(6) 0.3440(4) -0.0793(7) 0.069(2) Uani 1 1 d .
H32A H 0.5324 0.3135 -0.1152 0.083 Uiso 1 1 calc R
H32B H 0.6362 0.3265 -0.0656 0.083 Uiso 1 1 calc R
N32 N 0.6000(3) 0.3628(3) 0.0315(5) 0.0492(12) Uani 1 1 d .
H15N H 0.6579 0.3781 0.0783 0.059 Uiso 1 1 calc R
H16N H 0.5968 0.3307 0.0683 0.059 Uiso 1 1 calc R
N41 N 0.4079(3) 0.5067(3) -0.0483(5) 0.0526(14) Uani 1 1 d .
H17N H 0.3686 0.5097 -0.1274 0.063 Uiso 1 1 calc R
H18N H 0.3739 0.5013 -0.0206 0.063 Uiso 1 1 calc R
C41 C 0.4623(6) 0.5617(4) 0.0007(11) 0.091(3) Uani 1 1 d .
H41A H 0.4233 0.5960 -0.0440 0.110 Uiso 1 1 calc R
H41B H 0.4827 0.5663 0.0813 0.110 Uiso 1 1 calc R
O31 O 0.5567(4) 0.5208(3) 0.3505(6) 0.0836(18) Uani 1 1 d .
O32 O 1.0419(5) 0.6764(3) 0.8746(6) 0.0874(19) Uani 1 1 d .
O33 O 0.8887(5) 0.3170(3) 0.0183(5) 0.0798(17) Uani 1 1 d .
O34 O 0.8689(6) 0.1852(4) -0.2236(8) 0.119(3) Uani 1 1 d .
O35 O 1.0000 0.2295(4) 0.0000 0.119(4) 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'
Fe Fe 0.3463 0.8444 '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 99.02(14) . .
O1 Sb1 O3 92.75(14) . .
O2 Sb1 O3 91.60(14) . .
O1 Sb2 O5 96.33(15) . .
O1 Sb2 O4 95.12(14) . .
O5 Sb2 O4 93.07(14) . .
O22 Sb3 O17 97.19(16) . .
O22 Sb3 O14 94.66(16) . .
O17 Sb3 O14 92.57(16) . .
O7 V1 O6 111.22(16) . .
O7 V1 O8 111.07(17) . .
O6 V1 O8 84.01(14) . .
O7 V1 O2 108.14(17) . .
O6 V1 O2 78.40(14) . .
O8 V1 O2 140.59(14) . .
O7 V1 O4 110.05(17) . .
O6 V1 O4 138.66(15) . .
O8 V1 O4 79.35(13) . .
O2 V1 O4 91.04(14) . .
O7 V1 V3 112.94(14) . .
O6 V1 V3 42.10(10) . .
O8 V1 V3 42.63(9) . .
O2 V1 V3 116.06(10) . .
O4 V1 V3 116.51(11) . .
O7 V1 V2 115.52(14) . .
O6 V1 V2 115.43(10) . .
O8 V1 V2 39.03(9) . .
O2 V1 V2 122.56(10) . .
O4 V1 V2 40.37(10) . .
V3 V1 V2 79.08(3) . .
O7 V1 V8 114.86(14) . .
O6 V1 V8 37.86(10) . .
O8 V1 V8 115.09(10) . .
O2 V1 V8 40.56(9) . .
O4 V1 V8 121.35(11) . .
V3 V1 V8 77.74(3) . .
V2 V1 V8 129.40(4) . .
O9 V2 O8 109.59(10) . 2_756
O9 V2 O8 109.59(10) . .
O8 V2 O8 140.83(19) 2_756 .
O9 V2 O4 105.47(11) . 2_756
O8 V2 O4 79.63(13) 2_756 2_756
O8 V2 O4 90.07(13) . 2_756
O9 V2 O4 105.47(11) . .
O8 V2 O4 90.07(13) 2_756 .
O8 V2 O4 79.63(13) . .
O4 V2 O4 149.1(2) 2_756 .
O9 V2 V1 111.45(2) . 2_756
O8 V2 V1 39.38(10) 2_756 2_756
O8 V2 V1 121.86(10) . 2_756
O4 V2 V1 40.30(9) 2_756 2_756
O4 V2 V1 124.58(10) . 2_756
O9 V2 V1 111.45(2) . .
O8 V2 V1 121.86(10) 2_756 .
O8 V2 V1 39.38(10) . .
O4 V2 V1 124.58(10) 2_756 .
O4 V2 V1 40.30(9) . .
V1 V2 V1 137.10(5) 2_756 .
O11 V3 O10 108.83(17) . .
O11 V3 O6 107.34(17) . .
O10 V3 O6 90.95(14) . .
O11 V3 O8 108.20(16) . .
O10 V3 O8 142.61(14) . .
O6 V3 O8 82.93(14) . .
O11 V3 O5 105.16(17) . 2_756
O10 V3 O5 76.76(14) . 2_756
O6 V3 O5 147.45(14) . 2_756
O8 V3 O5 88.84(14) . 2_756
O11 V3 V1 108.04(14) . .
O10 V3 V1 126.50(11) . .
O6 V3 V1 41.23(10) . .
O8 V3 V1 42.41(10) . .
O5 V3 V1 127.39(10) 2_756 .
O11 V3 V4 110.58(14) . .
O10 V3 V4 37.30(10) . .
O6 V3 V4 123.17(10) . .
O8 V3 V4 121.31(10) . .
O5 V3 V4 39.50(10) 2_756 .
V1 V3 V4 141.38(3) . .
O13 V4 O10 111.55(18) . .
O13 V4 O12 110.89(19) . .
O10 V4 O12 82.77(16) . .
O13 V4 O3 110.86(18) . 2_756
O10 V4 O3 137.48(14) . 2_756
O12 V4 O3 79.64(15) . 2_756
O13 V4 O5 108.85(19) . 2_756
O10 V4 O5 78.17(15) . 2_756
O12 V4 O5 139.92(14) . 2_756
O3 V4 O5 91.13(15) 2_756 2_756
O13 V4 V6 112.25(15) . .
O10 V4 V6 41.29(11) . .
O12 V4 V6 42.33(11) . .
O3 V4 V6 116.50(11) 2_756 .
O5 V4 V6 115.42(11) 2_756 .
O13 V4 V5 116.17(16) . .
O10 V4 V5 114.00(11) . .
O12 V4 V5 39.26(11) . .
O3 V4 V5 40.43(11) 2_756 .
O5 V4 V5 122.21(10) 2_756 .
V6 V4 V5 78.94(3) . .
O13 V4 V3 115.05(16) . .
O10 V4 V3 37.89(11) . .
O12 V4 V3 114.24(11) . .
O3 V4 V3 121.02(11) 2_756 .
O5 V4 V3 40.32(10) 2_756 .
V6 V4 V3 77.27(3) . .
V5 V4 V3 128.47(3) . .
O16 V5 O15 110.10(18) . 2_756
O16 V5 O12 109.51(18) . .
O15 V5 O12 140.36(15) 2_756 .
O16 V5 O3 107.08(18) . 2_756
O15 V5 O3 90.00(15) 2_756 2_756
O12 V5 O3 79.78(14) . 2_756
O16 V5 O14 103.93(19) . .
O15 V5 O14 79.16(17) 2_756 .
O12 V5 O14 90.16(16) . .
O3 V5 O14 148.99(16) 2_756 .
O16 V5 V4 112.69(15) . .
O15 V5 V4 121.43(11) 2_756 .
O12 V5 V4 39.55(10) . .
O3 V5 V4 40.27(10) 2_756 .
O14 V5 V4 124.66(13) . .
O16 V5 V7 109.32(15) . 2_756
O15 V5 V7 39.16(11) 2_756 2_756
O12 V5 V7 122.60(11) . 2_756
O3 V5 V7 125.08(10) 2_756 2_756
O14 V5 V7 40.19(12) . 2_756
V4 V5 V7 137.98(4) . 2_756
O19 V6 O18 108.95(19) . .
O19 V6 O10 107.23(18) . .
O18 V6 O10 90.09(15) . .
O19 V6 O12 109.53(19) . .
O18 V6 O12 141.38(15) . .
O10 V6 O12 81.76(15) . .
O19 V6 O17 105.73(19) . .
O18 V6 O17 77.24(16) . .
O10 V6 O17 146.97(15) . .
O12 V6 O17 89.34(16) . .
O19 V6 V4 108.15(15) . .
O18 V6 V4 125.29(11) . .
O10 V6 V4 40.73(10) . .
O12 V6 V4 41.87(10) . .
O17 V6 V4 127.54(12) . .
O19 V6 V7 111.52(15) . .
O18 V6 V7 37.36(11) . .
O10 V6 V7 122.07(11) . .
O12 V6 V7 121.08(11) . .
O17 V6 V7 39.90(12) . .
V4 V6 V7 140.31(4) . .
O20 V7 O18 113.7(2) . .
O20 V7 O15 110.7(2) . .
O18 V7 O15 84.02(15) . .
O20 V7 O14 109.1(2) . 2_756
O18 V7 O14 137.03(16) . 2_756
O15 V7 O14 78.50(15) . 2_756
O20 V7 O17 108.6(2) . .
O18 V7 O17 77.75(16) . .
O15 V7 O17 140.56(16) . .
O14 V7 O17 91.48(17) 2_756 .
O20 V7 V8 112.49(18) . .
O18 V7 V8 42.53(11) . .
O15 V7 V8 42.75(11) . .
O14 V7 V8 116.34(11) 2_756 .
O17 V7 V8 116.80(12) . .
O20 V7 V5 113.14(17) . 2_756
O18 V7 V5 115.22(11) . 2_756
O15 V7 V5 38.37(11) . 2_756
O14 V7 V5 40.32(11) 2_756 2_756
O17 V7 V5 123.84(12) . 2_756
V8 V7 V5 79.23(3) . 2_756
O20 V7 V6 116.79(17) . .
O18 V7 V6 37.27(11) . .
O15 V7 V6 114.75(11) . .
O14 V7 V6 120.88(13) 2_756 .
O17 V7 V6 40.50(11) . .
V8 V7 V6 78.12(3) . .
V5 V7 V6 129.85(4) 2_756 .
O21 V8 O6 109.54(18) . .
O21 V8 O18 106.82(18) . .
O6 V8 O18 89.47(14) . .
O21 V8 O15 109.09(18) . .
O6 V8 O15 141.11(15) . .
O18 V8 O15 83.70(15) . .
O21 V8 O2 107.09(18) . .
O6 V8 O2 77.07(13) . .
O18 V8 O2 146.01(15) . .
O15 V8 O2 87.56(14) . .
O21 V8 V7 106.38(16) . .
O6 V8 V7 126.37(11) . .
O18 V8 V7 42.00(11) . .
O15 V8 V7 42.95(11) . .
O2 V8 V7 127.17(10) . .
O21 V8 V1 112.79(16) . .
O6 V8 V1 37.50(9) . .
O18 V8 V1 121.33(11) . .
O15 V8 V1 119.44(11) . .
O2 V8 V1 39.59(9) . .
V7 V8 V1 140.82(4) . .
Sb2 O1 Sb1 131.86(19) . .
Sb1 O2 V1 136.84(17) . .
Sb1 O2 V8 123.30(17) . .
V1 O2 V8 99.85(14) . .
V4 O3 V5 99.29(16) 2_756 2_756
V4 O3 Sb1 140.40(19) 2_756 .
V5 O3 Sb1 120.29(16) 2_756 .
Sb2 O4 V1 141.66(18) . .
Sb2 O4 V2 118.99(15) . .
V1 O4 V2 99.32(15) . .
Sb2 O5 V4 138.26(19) . 2_756
Sb2 O5 V3 121.56(18) . 2_756
V4 O5 V3 100.18(16) 2_756 2_756
V1 O6 V8 104.64(15) . .
V1 O6 V3 96.67(15) . .
V8 O6 V3 147.46(19) . .
V2 O8 V1 101.59(14) . .
V2 O8 V3 148.98(18) . .
V1 O8 V3 94.96(14) . .
V4 O10 V6 97.97(17) . .
V4 O10 V3 104.81(16) . .
V6 O10 V3 147.65(19) . .
V5 O12 V4 101.19(16) . .
V5 O12 V6 148.4(2) . .
V4 O12 V6 95.81(16) . .
Sb3 O14 V7 140.6(2) . 2_756
Sb3 O14 V5 119.6(2) . .
V7 O14 V5 99.49(18) 2_756 .
V5 O15 V8 151.9(2) 2_756 .
V5 O15 V7 102.47(18) 2_756 .
V8 O15 V7 94.30(15) . .
Sb3 O17 V7 137.9(2) . .
Sb3 O17 V6 122.29(19) . .
V7 O17 V6 99.60(18) . .
V6 O18 V7 105.37(18) . .
V6 O18 V8 150.1(2) . .
V7 O18 V8 95.47(15) . .
Sb3 O22 Sb3 132.0(3) . 2_756
N2 Fe1 N12 166.43(19) . .
N2 Fe1 N11 91.9(2) . .
N12 Fe1 N11 79.6(2) . .
N2 Fe1 N22 91.29(19) . .
N12 Fe1 N22 99.5(2) . .
N11 Fe1 N22 92.5(2) . .
N2 Fe1 N21 96.74(18) . .
N12 Fe1 N21 93.5(2) . .
N11 Fe1 N21 167.40(19) . .
N22 Fe1 N21 78.23(18) . .
N2 Fe1 N1 78.44(18) . .
N12 Fe1 N1 92.4(2) . .
N11 Fe1 N1 98.9(2) . .
N22 Fe1 N1 164.87(19) . .
N21 Fe1 N1 91.8(2) . .
C1 N1 Fe1 107.2(4) . .
N1 C1 C2 108.0(5) . .
N2 C2 C1 110.2(5) . .
C2 N2 Fe1 109.1(4) . .
C11 N11 Fe1 107.9(5) . .
N11 C11 C12 110.3(7) . .
C11 C12 N12 111.8(6) . .
C12 N12 Fe1 105.7(4) . .
C21 N21 Fe1 109.3(4) . .
N21 C21 C22 108.6(5) . .
N22 C22 C21 109.1(5) . .
C22 N22 Fe1 108.7(3) . .
N31 Fe2 N31 172.3(3) . 2_655
N31 Fe2 N32 96.2(2) . 2_655
N31 Fe2 N32 78.4(2) 2_655 2_655
N31 Fe2 N32 78.4(2) . .
N31 Fe2 N32 96.2(2) 2_655 .
N32 Fe2 N32 92.5(3) 2_655 .
N31 Fe2 N41 91.9(2) . 2_655
N31 Fe2 N41 94.1(2) 2_655 2_655
N32 Fe2 N41 169.6(2) 2_655 2_655
N32 Fe2 N41 95.5(2) . 2_655
N31 Fe2 N41 94.1(2) . .
N31 Fe2 N41 91.9(2) 2_655 .
N32 Fe2 N41 95.5(2) 2_655 .
N32 Fe2 N41 169.6(2) . .
N41 Fe2 N41 77.4(3) 2_655 .
C31 N31 Fe2 109.4(4) . .
N31 C31 C32 108.2(6) . .
N32 C32 C31 110.2(7) . .
C32 N32 Fe2 109.6(5) . .
C41 N41 Fe2 109.6(4) . .
C41 C41 N41 112.5(8) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sb1 O1 1.950(4) .
Sb1 O2 1.952(3) .
Sb1 O3 2.005(3) .
Sb2 O1 1.928(4) .
Sb2 O5 1.941(3) .
Sb2 O4 1.964(3) .
Sb3 O22 1.942(3) .
Sb3 O17 1.950(4) .
Sb3 O14 1.958(4) .
V1 O7 1.607(3) .
V1 O6 1.913(3) .
V1 O8 1.951(3) .
V1 O2 1.966(3) .
V1 O4 1.975(3) .
V1 V3 2.8828(11) .
V1 V2 3.0131(8) .
V1 V8 3.0404(11) .
V2 O9 1.612(5) .
V2 O8 1.937(3) 2_756
V2 O8 1.937(3) .
V2 O4 1.978(3) 2_756
V2 O4 1.978(3) .
V2 V1 3.0131(8) 2_756
V3 O11 1.616(3) .
V3 O10 1.933(4) .
V3 O6 1.946(3) .
V3 O8 1.960(3) .
V3 O5 2.001(4) 2_756
V3 V4 3.0433(12) .
V4 O13 1.628(4) .
V4 O10 1.907(4) .
V4 O12 1.942(4) .
V4 O3 1.960(3) 2_756
V4 O5 1.967(4) 2_756
V4 V6 2.8949(12) .
V4 V5 2.9916(12) .
V5 O16 1.618(4) .
V5 O15 1.916(4) 2_756
V5 O12 1.930(4) .
V5 O3 1.966(4) 2_756
V5 O14 1.977(4) .
V5 V7 3.0143(11) 2_756
V6 O19 1.619(4) .
V6 O18 1.914(4) .
V6 O10 1.929(4) .
V6 O12 1.959(4) .
V6 O17 2.007(4) .
V6 V7 3.0475(12) .
V7 O20 1.622(4) .
V7 O18 1.918(4) .
V7 O15 1.950(4) .
V7 O14 1.972(4) 2_756
V7 O17 1.982(4) .
V7 V8 2.8533(12) .
V7 V5 3.0143(11) 2_756
V8 O21 1.598(4) .
V8 O6 1.929(3) .
V8 O18 1.938(4) .
V8 O15 1.942(4) .
V8 O2 2.007(3) .
O3 V4 1.960(3) 2_756
O3 V5 1.966(4) 2_756
O5 V4 1.967(4) 2_756
O5 V3 2.001(4) 2_756
O14 V7 1.972(4) 2_756
O15 V5 1.916(4) 2_756
O22 Sb3 1.942(3) 2_756
Fe1 N2 2.193(5) .
Fe1 N12 2.210(5) .
Fe1 N11 2.211(5) .
Fe1 N22 2.223(5) .
Fe1 N21 2.234(5) .
Fe1 N1 2.237(5) .
N1 C1 1.442(8) .
C1 C2 1.504(10) .
C2 N2 1.467(7) .
N11 C11 1.415(10) .
C11 C12 1.438(13) .
C12 N12 1.547(10) .
N21 C21 1.463(8) .
C21 C22 1.515(9) .
C22 N22 1.483(7) .
Fe2 N31 2.208(5) .
Fe2 N31 2.208(5) 2_655
Fe2 N32 2.210(5) 2_655
Fe2 N32 2.210(5) .
Fe2 N41 2.215(5) 2_655
Fe2 N41 2.215(5) .
N31 C31 1.464(10) .
C31 C32 1.512(13) .
C32 N32 1.474(10) .
N41 C41 1.483(11) .
C41 C41 1.385(18) 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 0.000 0.741 0.000 6.9 6.7
2 0.500 0.241 0.000 6.9 6.7
3 0.500 0.328 0.500 312.7 81.4
4 1.000 0.828 0.500 312.7 81.4
5 0.000 0.455 0.500 21.8 8.8
6 0.500 0.955 0.500 21.8 8.8
