#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:55:46 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178924 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/53/4115355.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_4115355
loop_
_publ_author_name
'Yugen Zhang'
'Jing-Lin Zuo'
'Hong-Cai Zhou'
'R. H. Holm'
_publ_section_title
;
 Rearrangement of Symmetrical Dicubane Clusters into Topological Analogues
 of the P Cluster of Nitrogenase: Nature's Choice?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14292
_journal_page_last               14293
_journal_paper_doi               10.1021/ja0279702
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '(Et4N)4[Tp2V2Fe6S9(SH)2] '
_chemical_formula_sum            'C62 H120 B2 Fe6 N22 S11 V2'
_chemical_formula_weight         1985.06
_chemical_name_systematic
;
  tetrakis(tetraethylammonium)bis(trispyrazoloylborate)
-bis(hydrogensulfido)-mu6-sulfido-hexakis-(mu3)-sulfido
-bis(mu2)-sulfido-hexa-iron-di-vanadium acetonitrile

solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.441(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.981(7)
_cell_length_b                   16.858(5)
_cell_length_c                   24.753(7)
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      2.24
_cell_volume                     9529(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20028
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6236
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0878
_refine_ls_R_factor_gt           0.0743
_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)+(0.0530P)²+101.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                5269
_reflns_number_total             6236
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0279702_s1_4.cif
_cod_data_source_block           (Et4N)4[Tp2V2Fe6S9(SH)2]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4115355
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.36687(5) 0.16585(8) 0.12462(5) 0.0276(3) Uani 1 1 d . . .
Fe1 Fe 0.24797(5) 0.16392(7) 0.07965(4) 0.0283(3) Uani 1 1 d . . .
Fe2 Fe 0.33556(4) 0.16385(7) 0.01061(4) 0.0279(3) Uani 1 1 d . . .
Fe3 Fe 0.31527(5) 0.03398(7) 0.07407(4) 0.0298(3) Uani 1 1 d . . .
S1 S 0.28799(8) 0.08925(12) 0.15081(7) 0.0312(5) Uani 1 1 d . . .
S2 S 0.31424(8) 0.26244(12) 0.06906(7) 0.0296(5) Uani 1 1 d . . .
S3 S 0.40345(8) 0.08469(12) 0.05782(7) 0.0298(5) Uani 1 1 d . . .
S4 S 0.2500 0.08114(16) 0.0000 0.0256(6) Uani 1 2 d S . .
S5 S 0.15243(9) 0.19397(13) 0.07548(8) 0.0352(5) Uani 1 1 d . . .
S6 S 0.30427(14) -0.10321(15) 0.07460(12) 0.0665(8) Uani 1 1 d . . .
H6B H 0.2956 -0.1246 0.1192 0.100 Uiso 1 1 calc R . .
B1 B 0.4674(4) 0.2253(7) 0.2255(4) 0.049(3) Uani 1 1 d . . .
H99A H 0.4968 0.2430 0.2548 0.059 Uiso 1 1 calc R . .
N1 N 0.3595(3) 0.2413(4) 0.1967(2) 0.0339(16) Uani 1 1 d . . .
N2 N 0.4056(3) 0.2568(5) 0.2346(2) 0.0440(19) Uani 1 1 d . . .
N3 N 0.4468(3) 0.2387(4) 0.1243(3) 0.0363(17) Uani 1 1 d . . .
N4 N 0.4810(3) 0.2585(4) 0.1703(3) 0.0424(18) Uani 1 1 d . . .
N5 N 0.4248(3) 0.0987(4) 0.1866(2) 0.0358(16) Uani 1 1 d . . .
N6 N 0.4646(3) 0.1352(4) 0.2232(3) 0.0416(18) Uani 1 1 d . . .
C1 C 0.3865(4) 0.2962(6) 0.2767(3) 0.054(3) Uani 1 1 d . . .
H1A H 0.4096 0.3128 0.3079 0.065 Uiso 1 1 calc R . .
C2 C 0.3280(4) 0.3076(6) 0.2658(4) 0.052(2) Uani 1 1 d . . .
H2A H 0.3033 0.3334 0.2874 0.062 Uiso 1 1 calc R . .
C3 C 0.3128(4) 0.2726(5) 0.2157(3) 0.039(2) Uani 1 1 d . . .
H3A H 0.2750 0.2711 0.1977 0.047 Uiso 1 1 calc R . .
C4 C 0.5237(4) 0.3076(6) 0.1587(4) 0.052(3) Uani 1 1 d . . .
H4A H 0.5525 0.3291 0.1837 0.062 Uiso 1 1 calc R . .
C5 C 0.5178(4) 0.3208(5) 0.1032(4) 0.055(3) Uani 1 1 d . . .
H5A H 0.5410 0.3525 0.0836 0.065 Uiso 1 1 calc R . .
C6 C 0.4690(4) 0.2759(5) 0.0835(4) 0.041(2) Uani 1 1 d . . .
H6A H 0.4541 0.2723 0.0471 0.049 Uiso 1 1 calc R . .
C7 C 0.4925(4) 0.0797(7) 0.2569(4) 0.058(3) Uani 1 1 d . . .
H7A H 0.5213 0.0898 0.2855 0.070 Uiso 1 1 calc R . .
C8 C 0.4707(4) 0.0068(7) 0.2413(4) 0.055(3) Uani 1 1 d . . .
H8A H 0.4816 -0.0422 0.2565 0.066 Uiso 1 1 calc R . .
C9 C 0.4286(4) 0.0219(6) 0.1978(3) 0.047(2) Uani 1 1 d . . .
H9A H 0.4059 -0.0170 0.1788 0.056 Uiso 1 1 calc R . .
N1S N 0.6078(3) 0.0669(4) 0.1141(3) 0.0433(18) Uani 1 1 d . . .
C101 C 0.6629(6) 0.1978(8) 0.1208(6) 0.104(5) Uani 1 1 d . . .
H10A H 0.6596 0.2515 0.1330 0.156 Uiso 1 1 calc R . .
H10B H 0.6671 0.1977 0.0826 0.156 Uiso 1 1 calc R . .
H10C H 0.6966 0.1734 0.1404 0.156 Uiso 1 1 calc R . .
C102 C 0.6089(4) 0.1523(6) 0.1307(4) 0.063(3) Uani 1 1 d . . .
H10D H 0.6045 0.1551 0.1691 0.076 Uiso 1 1 calc R . .
H10E H 0.5753 0.1785 0.1112 0.076 Uiso 1 1 calc R . .
C111 C 0.6602(6) 0.0228(8) 0.2054(4) 0.088(4) Uani 1 1 d . . .
H11A H 0.6927 -0.0081 0.2215 0.132 Uiso 1 1 calc R . .
H11B H 0.6245 0.0022 0.2166 0.132 Uiso 1 1 calc R . .
H11C H 0.6650 0.0770 0.2171 0.132 Uiso 1 1 calc R . .
C112 C 0.6575(4) 0.0188(6) 0.1440(4) 0.057(3) Uani 1 1 d . . .
H11D H 0.6532 -0.0362 0.1328 0.069 Uiso 1 1 calc R . .
H11E H 0.6944 0.0379 0.1333 0.069 Uiso 1 1 calc R . .
C121 C 0.5677(5) 0.1023(8) 0.0168(4) 0.078(4) Uani 1 1 d . . .
H12A H 0.5750 0.0957 -0.0204 0.116 Uiso 1 1 calc R . .
H12B H 0.5685 0.1577 0.0257 0.116 Uiso 1 1 calc R . .
H12C H 0.5299 0.0807 0.0216 0.116 Uiso 1 1 calc R . .
C122 C 0.6147(4) 0.0591(7) 0.0539(4) 0.061(3) Uani 1 1 d . . .
H12D H 0.6138 0.0033 0.0443 0.073 Uiso 1 1 calc R . .
H12E H 0.6527 0.0797 0.0476 0.073 Uiso 1 1 calc R . .
C131 C 0.5374(5) -0.0517(6) 0.1092(5) 0.068(3) Uani 1 1 d . . .
H13A H 0.4998 -0.0677 0.1186 0.101 Uiso 1 1 calc R . .
H13B H 0.5672 -0.0852 0.1274 0.101 Uiso 1 1 calc R . .
H13C H 0.5379 -0.0562 0.0706 0.101 Uiso 1 1 calc R . .
C132 C 0.5489(4) 0.0329(6) 0.1263(4) 0.055(3) Uani 1 1 d . . .
H13D H 0.5467 0.0368 0.1651 0.066 Uiso 1 1 calc R . .
H13E H 0.5180 0.0658 0.1082 0.066 Uiso 1 1 calc R . .
N2S N 0.1548(4) 0.4454(5) 0.1009(3) 0.059(2) Uani 1 1 d . . .
C201 C 0.0573(7) 0.3739(12) 0.0959(9) 0.159(8) Uani 1 1 d . . .
H20A H 0.0163 0.3828 0.0978 0.239 Uiso 1 1 calc R . .
H20B H 0.0721 0.3377 0.1241 0.239 Uiso 1 1 calc R . .
H20C H 0.0629 0.3518 0.0612 0.239 Uiso 1 1 calc R . .
C202 C 0.0897(6) 0.4515(10) 0.1034(6) 0.110(5) Uani 1 1 d . . .
H20D H 0.0830 0.4737 0.1383 0.132 Uiso 1 1 calc R . .
H20E H 0.0734 0.4881 0.0754 0.132 Uiso 1 1 calc R . .
C211 C 0.2404(8) 0.5401(12) 0.1132(8) 0.160(8) Uani 1 1 d . . .
H21A H 0.2497 0.5954 0.1178 0.240 Uiso 1 1 calc R . .
H21B H 0.2551 0.5207 0.0809 0.240 Uiso 1 1 calc R . .
H21C H 0.2580 0.5110 0.1442 0.240 Uiso 1 1 calc R . .
C212 C 0.1758(7) 0.5296(8) 0.1082(5) 0.097(4) Uani 1 1 d . . .
H21D H 0.1586 0.5606 0.0775 0.116 Uiso 1 1 calc R . .
H21E H 0.1614 0.5510 0.1406 0.116 Uiso 1 1 calc R . .
C221 C 0.1403(10) 0.4504(9) -0.0019(5) 0.173(10) Uani 1 1 d . . .
H22A H 0.1514 0.4242 -0.0336 0.259 Uiso 1 1 calc R . .
H22B H 0.1527 0.5048 -0.0018 0.259 Uiso 1 1 calc R . .
H22C H 0.0985 0.4482 -0.0022 0.259 Uiso 1 1 calc R . .
C222 C 0.1691(6) 0.4091(7) 0.0489(4) 0.082(4) Uani 1 1 d . . .
H22D H 0.1570 0.3540 0.0480 0.099 Uiso 1 1 calc R . .
H22E H 0.2112 0.4103 0.0483 0.099 Uiso 1 1 calc R . .
C231 C 0.1715(7) 0.4158(8) 0.2032(4) 0.098(4) Uani 1 1 d . . .
H23A H 0.1903 0.3785 0.2288 0.147 Uiso 1 1 calc R . .
H23B H 0.1302 0.4164 0.2060 0.147 Uiso 1 1 calc R . .
H23C H 0.1874 0.4677 0.2109 0.147 Uiso 1 1 calc R . .
C232 C 0.1820(5) 0.3918(7) 0.1465(4) 0.075(3) Uani 1 1 d . . .
H23D H 0.1668 0.3385 0.1398 0.090 Uiso 1 1 calc R . .
H23E H 0.2239 0.3897 0.1447 0.090 Uiso 1 1 calc R . .
N301 N 0.6798(16) 0.3574(17) 0.2328(14) 0.27(2) Uani 1 1 d . . .
N501 N 0.3945(11) 0.5719(12) 0.1376(8) 0.265(16) Uani 1 1 d . . .
C301 C 0.6632(17) 0.239(3) 0.3087(12) 0.34(3) Uani 1 1 d . . .
H30A H 0.6535 0.2637 0.3413 0.513 Uiso 1 1 calc R . .
H30B H 0.6987 0.2087 0.3165 0.513 Uiso 1 1 calc R . .
H30C H 0.6320 0.2037 0.2949 0.513 Uiso 1 1 calc R . .
C302 C 0.6728(10) 0.309(2) 0.2611(16) 0.210(18) Uani 1 1 d . . .
N401 N 0.5922(13) 0.3445(18) -0.0064(10) 0.114(9) Uani 0.50 1 d P A 1
C401 C 0.5640(12) 0.2524(13) -0.0855(11) 0.090(8) Uani 0.50 1 d P A 1
H40A H 0.5833 0.2023 -0.0789 0.134 Uiso 0.50 1 calc PR A 1
H40B H 0.5750 0.2750 -0.1184 0.134 Uiso 0.50 1 calc PR A 1
H40C H 0.5223 0.2446 -0.0889 0.134 Uiso 0.50 1 calc PR A 1
C402 C 0.5809(12) 0.3050(17) -0.0409(11) 0.083(8) Uani 0.50 1 d P A 1
N801 N 0.6384(8) 0.337(2) 0.0045(16) 0.162(14) Uiso 0.50 1 d PD B 2
C801 C 0.7500 0.297(2) 0.0000 0.230(17) Uiso 1 2 d SD . 2
H80C H 0.7567 0.2601 -0.0281 0.346 Uiso 0.50 1 d PR . 2
H80D H 0.7695 0.3462 -0.0059 0.346 Uiso 0.50 1 d PR . 2
H80E H 0.7650 0.2756 0.0347 0.346 Uiso 0.50 1 d PR . 2
C802 C 0.6878(9) 0.321(3) 0.0007(18) 0.168(16) Uiso 0.50 1 d PD B 2
C501 C 0.3887(5) 0.4243(6) 0.1569(5) 0.070(3) Uani 1 1 d . . .
H50A H 0.4123 0.3951 0.1341 0.104 Uiso 1 1 calc R . .
H50B H 0.3488 0.4064 0.1504 0.104 Uiso 1 1 calc R . .
H50C H 0.4031 0.4158 0.1943 0.104 Uiso 1 1 calc R . .
C502 C 0.3914(7) 0.5060(11) 0.1447(5) 0.117(6) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
S S 0.1246 0.1234 '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'
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
N3 V1 N1 79.8(2) . .
N3 V1 N5 81.5(3) . .
N1 V1 N5 80.2(2) . .
N3 V1 S3 87.60(17) . .
N1 V1 S3 163.48(18) . .
N5 V1 S3 87.47(17) . .
N3 V1 S2 89.22(19) . .
N1 V1 S2 89.59(18) . .
N5 V1 S2 167.3(2) . .
S3 V1 S2 100.91(8) . .
N3 V1 S1 164.47(18) . .
N1 V1 S1 87.89(18) . .
N5 V1 S1 87.19(19) . .
S3 V1 S1 102.58(8) . .
S2 V1 S1 100.15(8) . .
N3 V1 Fe3 139.69(17) . .
N1 V1 Fe3 139.71(18) . .
N5 V1 Fe3 95.53(19) . .
S3 V1 Fe3 52.09(6) . .
S2 V1 Fe3 97.18(7) . .
S1 V1 Fe3 51.82(6) . .
N3 V1 Fe1 140.38(19) . .
N1 V1 Fe1 99.57(17) . .
N5 V1 Fe1 137.84(19) . .
S3 V1 Fe1 96.95(7) . .
S2 V1 Fe1 51.22(6) . .
S1 V1 Fe1 50.85(6) . .
Fe3 V1 Fe1 57.64(4) . .
N3 V1 Fe2 96.96(17) . .
N1 V1 Fe2 140.90(18) . .
N5 V1 Fe2 138.27(17) . .
S3 V1 Fe2 50.87(6) . .
S2 V1 Fe2 51.32(6) . .
S1 V1 Fe2 98.57(7) . .
Fe3 V1 Fe2 59.29(4) . .
Fe1 V1 Fe2 58.83(4) . .
S5 Fe1 S1 117.99(8) . .
S5 Fe1 S2 119.41(9) . .
S1 Fe1 S2 105.90(8) . .
S5 Fe1 S4 101.58(6) . .
S1 Fe1 S4 105.59(8) . .
S2 Fe1 S4 104.56(7) . .
S5 Fe1 Fe3 138.20(8) . .
S1 Fe1 Fe3 53.48(6) . .
S2 Fe1 Fe3 101.01(7) . .
S4 Fe1 Fe3 54.95(5) . .
S5 Fe1 Fe2 51.60(6) . 2
S1 Fe1 Fe2 143.70(7) . 2
S2 Fe1 Fe2 108.48(7) . 2
S4 Fe1 Fe2 54.49(4) . 2
Fe3 Fe1 Fe2 107.90(5) . 2
S5 Fe1 Fe2 137.99(7) . .
S1 Fe1 Fe2 102.58(7) . .
S2 Fe1 Fe2 52.66(6) . .
S4 Fe1 Fe2 54.42(4) . .
Fe3 Fe1 Fe2 60.60(4) . .
Fe2 Fe1 Fe2 89.33(5) 2 .
S5 Fe1 V1 155.65(7) . .
S1 Fe1 V1 54.08(6) . .
S2 Fe1 V1 53.96(6) . .
S4 Fe1 V1 102.76(5) . .
Fe3 Fe1 V1 59.70(4) . .
Fe2 Fe1 V1 149.91(5) 2 .
Fe2 Fe1 V1 60.60(4) . .
S5 Fe2 S3 118.14(8) 2 .
S5 Fe2 S2 119.63(9) 2 .
S3 Fe2 S2 106.50(8) . .
S5 Fe2 S4 102.40(7) 2 .
S3 Fe2 S4 102.81(8) . .
S2 Fe2 S4 105.05(7) . .
S5 Fe2 Fe3 140.13(8) 2 .
S3 Fe2 Fe3 52.63(6) . .
S2 Fe2 Fe3 98.86(7) . .
S4 Fe2 Fe3 54.12(5) . .
S5 Fe2 Fe1 51.82(6) 2 2
S3 Fe2 Fe1 141.82(7) . 2
S2 Fe2 Fe1 109.27(7) . 2
S4 Fe2 Fe1 55.15(4) . 2
Fe3 Fe2 Fe1 108.18(5) . 2
S5 Fe2 Fe1 139.44(7) 2 .
S3 Fe2 Fe1 100.75(7) . .
S2 Fe2 Fe1 52.52(6) . .
S4 Fe2 Fe1 55.07(4) . .
Fe3 Fe2 Fe1 58.11(4) . .
Fe1 Fe2 Fe1 90.67(5) 2 .
S5 Fe2 V1 154.31(7) 2 .
S3 Fe2 V1 54.00(6) . .
S2 Fe2 V1 53.92(6) . .
S4 Fe2 V1 103.26(4) . .
Fe3 Fe2 V1 58.92(4) . .
Fe1 Fe2 V1 151.24(5) 2 .
Fe1 Fe2 V1 60.57(4) . .
S1 Fe3 S3 109.21(8) . .
S1 Fe3 S6 111.31(10) . .
S3 Fe3 S6 118.28(10) . .
S1 Fe3 S4 107.43(8) . .
S3 Fe3 S4 103.64(7) . .
S6 Fe3 S4 106.13(11) . .
S1 Fe3 Fe1 53.72(6) . .
S3 Fe3 Fe1 103.37(7) . .
S6 Fe3 Fe1 138.12(9) . .
S4 Fe3 Fe1 56.65(6) . .
S1 Fe3 V1 55.43(6) . .
S3 Fe3 V1 55.29(6) . .
S6 Fe3 V1 147.30(9) . .
S4 Fe3 V1 106.47(8) . .
Fe1 Fe3 V1 62.65(5) . .
S1 Fe3 Fe2 103.34(7) . .
S3 Fe3 Fe2 52.55(6) . .
S6 Fe3 Fe2 144.67(9) . .
S4 Fe3 Fe2 55.09(6) . .
Fe1 Fe3 Fe2 61.29(4) . .
V1 Fe3 Fe2 61.79(4) . .
Fe3 S1 Fe1 72.80(7) . .
Fe3 S1 V1 72.75(7) . .
Fe1 S1 V1 75.07(7) . .
Fe1 S2 Fe2 74.82(7) . .
Fe1 S2 V1 74.82(7) . .
Fe2 S2 V1 74.76(7) . .
Fe2 S3 Fe3 74.82(7) . .
Fe2 S3 V1 75.13(7) . .
Fe3 S3 V1 72.62(7) . .
Fe3 S4 Fe3 140.83(14) . 2
Fe3 S4 Fe2 70.79(4) . .
Fe3 S4 Fe2 135.92(5) 2 .
Fe3 S4 Fe2 135.92(5) . 2
Fe3 S4 Fe2 70.79(4) 2 2
Fe2 S4 Fe2 108.99(12) . 2
Fe3 S4 Fe1 68.40(4) . .
Fe3 S4 Fe1 138.99(6) 2 .
Fe2 S4 Fe1 70.51(6) . .
Fe2 S4 Fe1 70.36(6) 2 .
Fe3 S4 Fe1 138.99(6) . 2
Fe3 S4 Fe1 68.40(4) 2 2
Fe2 S4 Fe1 70.36(6) . 2
Fe2 S4 Fe1 70.51(6) 2 2
Fe1 S4 Fe1 109.58(12) . 2
Fe2 S5 Fe1 76.59(7) 2 .
N6 B1 N4 109.9(7) . .
N6 B1 N2 108.1(8) . .
N4 B1 N2 106.5(7) . .
C3 N1 N2 106.1(6) . .
C3 N1 V1 130.6(5) . .
N2 N1 V1 122.9(5) . .
C1 N2 N1 109.5(7) . .
C1 N2 B1 131.3(7) . .
N1 N2 B1 119.2(6) . .
C6 N3 N4 106.5(7) . .
C6 N3 V1 130.6(6) . .
N4 N3 V1 122.7(5) . .
C4 N4 N3 110.1(7) . .
C4 N4 B1 129.9(8) . .
N3 N4 B1 120.0(7) . .
C9 N5 N6 106.4(7) . .
C9 N5 V1 131.4(6) . .
N6 N5 V1 122.2(5) . .
N5 N6 C7 109.3(8) . .
N5 N6 B1 120.0(7) . .
C7 N6 B1 130.3(8) . .
N2 C1 C2 108.4(8) . .
C1 C2 C3 105.3(8) . .
N1 C3 C2 110.6(8) . .
N4 C4 C5 108.7(8) . .
C4 C5 C6 104.2(8) . .
N3 C6 C5 110.5(8) . .
N6 C7 C8 108.1(8) . .
C7 C8 C9 104.8(9) . .
N5 C9 C8 111.4(9) . .
C102 N1S C122 110.5(8) . .
C102 N1S C112 112.9(7) . .
C122 N1S C112 106.0(6) . .
C102 N1S C132 107.1(7) . .
C122 N1S C132 110.6(7) . .
C112 N1S C132 109.7(7) . .
N1S C102 C101 115.9(8) . .
C111 C112 N1S 114.0(8) . .
N1S C122 C121 113.9(7) . .
C131 C132 N1S 115.6(8) . .
C222 N2S C212 113.1(10) . .
C222 N2S C202 112.2(9) . .
C212 N2S C202 103.7(10) . .
C222 N2S C232 106.5(8) . .
C212 N2S C232 111.8(9) . .
C202 N2S C232 109.6(10) . .
C201 C202 N2S 114.5(12) . .
C211 C212 N2S 115.2(13) . .
N2S C222 C221 114.0(10) . .
C231 C232 N2S 115.9(9) . .
N301 C302 C301 176(3) . .
N401 C402 C401 178(3) . .
C802 C801 C802 149(5) 2_655 .
N801 C802 C801 175(5) . .
N501 C502 C501 176.6(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 N3 2.210(7) .
V1 N1 2.213(6) .
V1 N5 2.226(7) .
V1 S3 2.372(2) .
V1 S2 2.373(2) .
V1 S1 2.374(2) .
V1 Fe3 2.7535(18) .
V1 Fe1 2.8327(18) .
V1 Fe2 2.8333(17) .
Fe1 S5 2.244(2) .
Fe1 S1 2.274(2) .
Fe1 S2 2.288(2) .
Fe1 S4 2.420(2) .
Fe1 Fe3 2.6940(17) .
Fe1 Fe2 2.7775(15) 2
Fe1 Fe2 2.7828(15) .
Fe2 S5 2.238(2) 2
Fe2 S3 2.274(2) .
Fe2 S2 2.292(2) .
Fe2 S4 2.401(2) .
Fe2 Fe3 2.7644(16) .
Fe2 Fe1 2.7775(15) 2
Fe3 S1 2.266(2) .
Fe3 S3 2.276(2) .
Fe3 S6 2.327(3) .
Fe3 S4 2.3720(15) .
S4 Fe3 2.3720(15) 2
S4 Fe2 2.401(2) 2
S4 Fe1 2.420(2) 2
S5 Fe2 2.238(2) 2
B1 N6 1.520(14) .
B1 N4 1.542(13) .
B1 N2 1.556(12) .
N1 C3 1.329(10) .
N1 N2 1.357(9) .
N2 C1 1.350(10) .
N3 C6 1.337(11) .
N3 N4 1.351(9) .
N4 C4 1.338(11) .
N5 C9 1.324(12) .
N5 N6 1.360(9) .
N6 C7 1.365(11) .
C1 C2 1.355(13) .
C2 C3 1.383(12) .
C4 C5 1.382(13) .
C5 C6 1.394(12) .
C7 C8 1.368(14) .
C8 C9 1.389(12) .
N1S C102 1.497(12) .
N1S C122 1.521(11) .
N1S C112 1.524(11) .
N1S C132 1.529(11) .
C101 C102 1.503(15) .
C111 C112 1.515(14) .
C121 C122 1.523(14) .
C131 C132 1.503(14) .
N2S C222 1.494(12) .
N2S C212 1.504(15) .
N2S C202 1.508(15) .
N2S C232 1.523(12) .
C201 C202 1.51(2) .
C211 C212 1.49(2) .
C221 C222 1.521(16) .
C231 C232 1.505(14) .
N301 C302 1.09(5) .
N501 C502 1.13(2) .
C301 C302 1.71(5) .
N401 C402 1.09(3) .
C401 C402 1.43(3) .
N801 C802 1.181(9) .
C801 C802 1.486(9) 2_655
C801 C802 1.486(9) .
C501 C502 1.413(19) .
