#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304783.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_4304783
loop_
_publ_author_name
'Thomas A. Scott'
'R. H. Holm'
_publ_contact_author_address
;Harvard University 
Department of Chemistry and Chemical Biology
12 Oxford St.
Cambridge, MA 02138
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         617-496-9289
_publ_contact_author_name        'R. H. Holm'
_publ_contact_author_phone       617-496-3215
_publ_section_title
;
VFe3S4 Single and Double Cubane Clusters: Synthesis, Structures, and
Dependence of Redox Potentials and Electron Distribution on Ligation and
Heterometal
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3426
_journal_page_last               3432
_journal_paper_doi               10.1021/ic702372f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         (Bu4N)4((C9H10N6B)2V2Fe6S8(CN)4)(CH3CN)6
_chemical_formula_sum            'C98 H182 B2 Fe6 N26 S8 V2'
_chemical_formula_weight         2438.79
_chemical_melting_point          ?
_chemical_name_common            'Cyano vanadium edge-bridged-double-cubane'
_chemical_name_systematic
;
 tetrakis(Tetrabutylammonium) 
 bis(μ4-sulfido)-hexakis(μ3-sulfido)-tetracyano-bis(hydrogen 
 tris(pyrazolyl)borato-N,N',N")-hexa-iron-di-vanadium acetonitrile solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 110.141(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.617(3)
_cell_length_b                   16.165(3)
_cell_length_c                   23.299(4)
_cell_measurement_temperature    193(2)
_cell_volume                     6583(2)
_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      193(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1926
_diffrn_reflns_av_sigmaI/netI    0.1941
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35065
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'primatic plate'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.919
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11575
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1945
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          1.991
_refine_ls_shift/su_mean         0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0747P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.2168
_reflns_number_gt                5356
_reflns_number_total             11575
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702372f-file001_2.cif
_cod_data_source_block           ts2018fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4304783
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C23 C 0.9728(13) 0.4118(15) 1.1055(11) 0.252(14) Uani 1 1 d . . .
H23A H 0.9842 0.4571 1.0820 0.378 Uiso 1 1 calc R . .
H23B H 1.0166 0.4032 1.1431 0.378 Uiso 1 1 calc R . .
H23C H 0.9276 0.4260 1.1159 0.378 Uiso 1 1 calc R . .
Fe2 Fe 0.88113(7) 1.03581(8) 0.07047(6) 0.0407(3) Uani 1 1 d . . .
Fe3 Fe 0.93901(6) 0.95580(7) -0.00570(6) 0.0372(3) Uani 1 1 d . . .
Fe1 Fe 0.96446(7) 0.90634(8) 0.11034(6) 0.0389(3) Uani 1 1 d . . .
V1 V 0.82186(8) 0.88594(8) 0.02664(6) 0.0348(4) Uani 1 1 d . . .
S1 S 0.93725(12) 0.82491(14) 0.02695(11) 0.0410(6) Uani 1 1 d . . .
S2 S 0.82017(12) 1.00766(14) -0.02902(10) 0.0404(6) Uani 1 1 d . . .
S3 S 0.85337(12) 0.93364(14) 0.12649(10) 0.0401(6) Uani 1 1 d . . .
S4 S 1.01169(12) 1.02945(14) 0.08214(10) 0.0429(6) Uani 1 1 d . . .
N4 N 0.7032(4) 0.9113(5) 0.0182(3) 0.0429(19) Uani 1 1 d . . .
N8 N 0.7928(4) 0.7669(4) 0.0584(3) 0.0396(18) Uani 1 1 d . . .
N6 N 0.7635(4) 0.8278(4) -0.0624(3) 0.0420(18) Uani 1 1 d . . .
N9 N 0.8204(4) 0.2675(5) 0.9074(4) 0.050(2) Uani 1 1 d . . .
N5 N 0.6985(4) 0.7822(5) -0.0745(4) 0.053(2) Uani 1 1 d . . .
N7 N 0.7253(4) 0.7275(5) 0.0306(4) 0.052(2) Uani 1 1 d . . .
N3 N 0.6463(4) 0.8546(5) -0.0025(4) 0.051(2) Uani 1 1 d . . .
N10 N 0.9143(5) 0.0849(6) 0.2870(4) 0.070(3) Uani 1 1 d . . .
C32 C 0.8363(5) 0.0778(6) 0.2385(5) 0.058(3) Uani 1 1 d . . .
H32A H 0.8364 0.0281 0.2137 0.070 Uiso 1 1 calc R . .
H32B H 0.8289 0.1263 0.2112 0.070 Uiso 1 1 calc R . .
C10 C 0.7933(6) 0.6466(7) 0.1049(5) 0.067(3) Uani 1 1 d . . .
H10 H 0.8095 0.6019 0.1330 0.080 Uiso 1 1 calc R . .
C4 C 0.5963(6) 0.9599(8) 0.0266(5) 0.069(3) Uani 1 1 d . . .
H4 H 0.5613 0.9959 0.0357 0.083 Uiso 1 1 calc R . .
C26 C 0.9170(6) 0.3983(6) 0.8143(6) 0.071(3) Uani 1 1 d . . .
H26A H 0.8743 0.3902 0.7752 0.085 Uiso 1 1 calc R . .
H26B H 0.9103 0.4531 0.8307 0.085 Uiso 1 1 calc R . .
C1 C 1.0352(5) 0.8670(6) 0.1950(4) 0.043(2) Uani 1 1 d . . .
C8 C 0.7803(5) 0.8289(5) -0.1138(4) 0.046(2) Uani 1 1 d . . .
H8 H 0.8231 0.8565 -0.1182 0.055 Uiso 1 1 calc R . .
C12 C 0.8230(5) 0.1829(6) 0.8804(4) 0.051(3) Uani 1 1 d . . .
H12A H 0.8766 0.1717 0.8840 0.061 Uiso 1 1 calc R . .
H12B H 0.8088 0.1416 0.9060 0.061 Uiso 1 1 calc R . .
C13 C 0.7735(6) 0.1685(6) 0.8152(5) 0.064(3) Uani 1 1 d . . .
H13A H 0.7922 0.2027 0.7880 0.076 Uiso 1 1 calc R . .
H13B H 0.7204 0.1857 0.8093 0.076 Uiso 1 1 calc R . .
C36 C 0.9186(7) 0.1606(7) 0.3258(5) 0.077(4) Uani 1 1 d . . .
H36A H 0.8786 0.1560 0.3447 0.092 Uiso 1 1 calc R . .
H36B H 0.9688 0.1604 0.3594 0.092 Uiso 1 1 calc R . .
C9 C 0.7253(6) 0.6541(7) 0.0572(5) 0.063(3) Uani 1 1 d . . .
H9 H 0.6853 0.6144 0.0452 0.076 Uiso 1 1 calc R . .
C16 C 0.7416(5) 0.2855(6) 0.9106(5) 0.059(3) Uani 1 1 d . . .
H16A H 0.7038 0.2827 0.8686 0.071 Uiso 1 1 calc R . .
H16B H 0.7416 0.3430 0.9252 0.071 Uiso 1 1 calc R . .
C25 C 0.9126(5) 0.3317(6) 0.8593(5) 0.058(3) Uani 1 1 d . . .
H25A H 0.9203 0.2766 0.8439 0.069 Uiso 1 1 calc R . .
H25B H 0.9537 0.3407 0.8992 0.069 Uiso 1 1 calc R . .
N1 N 1.0690(5) 0.8461(6) 0.2412(4) 0.072(3) Uani 1 1 d . . .
C11 C 0.8330(5) 0.7175(6) 0.1033(5) 0.052(3) Uani 1 1 d . . .
H11 H 0.8829 0.7297 0.1308 0.063 Uiso 1 1 calc R . .
C33 C 0.7678(6) 0.0720(8) 0.2590(5) 0.073(3) Uani 1 1 d . . .
H33A H 0.7642 0.1226 0.2817 0.088 Uiso 1 1 calc R . .
H33B H 0.7735 0.0239 0.2865 0.088 Uiso 1 1 calc R . .
C5 C 0.6724(5) 0.9756(6) 0.0360(4) 0.052(3) Uani 1 1 d . . .
H5 H 0.6986 1.0253 0.0527 0.062 Uiso 1 1 calc R . .
C6 C 0.6758(6) 0.7568(6) -0.1334(5) 0.065(3) Uani 1 1 d . . .
H6 H 0.6314 0.7249 -0.1534 0.078 Uiso 1 1 calc R . .
C20 C 0.8813(6) 0.2653(6) 0.9712(5) 0.063(3) Uani 1 1 d . . .
H20A H 0.8687 0.2195 0.9944 0.076 Uiso 1 1 calc R . .
H20B H 0.9310 0.2520 0.9668 0.076 Uiso 1 1 calc R . .
C40 C 0.9703(6) 0.0901(8) 0.2522(5) 0.071(3) Uani 1 1 d . . .
H40A H 0.9572 0.1392 0.2252 0.085 Uiso 1 1 calc R . .
H40B H 0.9631 0.0406 0.2257 0.085 Uiso 1 1 calc R . .
C28 C 0.9314(7) 0.0104(8) 0.3290(5) 0.082(4) Uani 1 1 d . . .
H28A H 0.8984 0.0135 0.3544 0.099 Uiso 1 1 calc R . .
H28B H 0.9851 0.0148 0.3570 0.099 Uiso 1 1 calc R . .
C17 C 0.7146(6) 0.2285(7) 0.9513(5) 0.070(3) Uani 1 1 d . . .
H17A H 0.7121 0.1708 0.9365 0.083 Uiso 1 1 calc R . .
H17B H 0.7512 0.2306 0.9937 0.083 Uiso 1 1 calc R . .
C3 C 0.5814(5) 0.8838(8) 0.0022(5) 0.063(3) Uani 1 1 d . . .
H3 H 0.5336 0.8560 -0.0095 0.076 Uiso 1 1 calc R . .
C7 C 0.7272(6) 0.7846(7) -0.1597(5) 0.063(3) Uani 1 1 d . . .
H7 H 0.7263 0.7753 -0.2002 0.075 Uiso 1 1 calc R . .
C37 C 0.9093(7) 0.2434(8) 0.2936(6) 0.089(4) Uani 1 1 d . . .
H37A H 0.8666 0.2400 0.2541 0.106 Uiso 1 1 calc R . .
H37B H 0.9566 0.2564 0.2850 0.106 Uiso 1 1 calc R . .
C24 C 0.8363(5) 0.3343(6) 0.8676(5) 0.061(3) Uani 1 1 d . . .
H24A H 0.7961 0.3312 0.8267 0.073 Uiso 1 1 calc R . .
H24B H 0.8312 0.3887 0.8854 0.073 Uiso 1 1 calc R . .
C29 C 0.9209(7) -0.0742(7) 0.2994(6) 0.085(4) Uani 1 1 d . . .
H29A H 0.9459 -0.0754 0.2682 0.102 Uiso 1 1 calc R . .
H29B H 0.8657 -0.0852 0.2787 0.102 Uiso 1 1 calc R . .
C41 C 1.0550(6) 0.0956(10) 0.2925(6) 0.109(5) Uani 1 1 d . . .
H41A H 1.0628 0.1412 0.3224 0.131 Uiso 1 1 calc R . .
H41B H 1.0716 0.0433 0.3153 0.131 Uiso 1 1 calc R . .
B1 B 0.6644(7) 0.7705(8) -0.0238(6) 0.061(4) Uani 1 1 d . . .
C14 C 0.7740(6) 0.0785(6) 0.7979(5) 0.062(3) Uani 1 1 d . . .
H14A H 0.8276 0.0588 0.8102 0.074 Uiso 1 1 calc R . .
H14B H 0.7476 0.0453 0.8203 0.074 Uiso 1 1 calc R . .
N2 N 0.8328(6) 1.2041(7) 0.1153(5) 0.092(3) Uani 1 1 d . . .
C2 C 0.8515(6) 1.1469(6) 0.0999(4) 0.054(3) Uani 1 1 d . . .
C34 C 0.6957(6) 0.0624(8) 0.2033(6) 0.086(4) Uani 1 1 d . . .
H34A H 0.6912 0.1105 0.1760 0.103 Uiso 1 1 calc R . .
H34B H 0.7007 0.0122 0.1806 0.103 Uiso 1 1 calc R . .
C38 C 0.8932(8) 0.3130(7) 0.3324(6) 0.088(4) Uani 1 1 d . . .
H38A H 0.9287 0.3070 0.3750 0.105 Uiso 1 1 calc R . .
H38B H 0.9045 0.3667 0.3168 0.105 Uiso 1 1 calc R . .
C27 C 0.9914(6) 0.3975(7) 0.8022(6) 0.083(4) Uani 1 1 d . . .
H27A H 1.0341 0.4026 0.8410 0.125 Uiso 1 1 calc R . .
H27B H 0.9924 0.4441 0.7756 0.125 Uiso 1 1 calc R . .
H27C H 0.9960 0.3455 0.7822 0.125 Uiso 1 1 calc R . .
C39 C 0.8125(7) 0.3150(8) 0.3326(6) 0.094(4) Uani 1 1 d . . .
H39A H 0.7770 0.3246 0.2909 0.141 Uiso 1 1 calc R . .
H39B H 0.8074 0.3597 0.3593 0.141 Uiso 1 1 calc R . .
H39C H 0.8005 0.2620 0.3476 0.141 Uiso 1 1 calc R . .
C42 C 1.1023(7) 0.1116(12) 0.2504(8) 0.122(7) Uani 1 1 d . . .
H42A H 1.1572 0.1076 0.2754 0.146 Uiso 1 1 calc R . .
H42B H 1.0909 0.0670 0.2194 0.146 Uiso 1 1 calc R . .
C30 C 0.9550(8) -0.1403(8) 0.3465(6) 0.105(5) Uani 1 1 d . . .
H30A H 0.9341 -0.1347 0.3800 0.126 Uiso 1 1 calc R . .
H30B H 1.0111 -0.1321 0.3641 0.126 Uiso 1 1 calc R . .
C15 C 0.7351(7) 0.0653(8) 0.7299(6) 0.102(5) Uani 1 1 d . . .
H15A H 0.6813 0.0820 0.7179 0.153 Uiso 1 1 calc R . .
H15B H 0.7380 0.0066 0.7202 0.153 Uiso 1 1 calc R . .
H15C H 0.7607 0.0986 0.7075 0.153 Uiso 1 1 calc R . .
C21 C 0.8910(7) 0.3435(9) 1.0089(6) 0.099(5) Uani 1 1 d . . .
H21A H 0.8437 0.3547 1.0180 0.119 Uiso 1 1 calc R . .
H21B H 0.9004 0.3910 0.9856 0.119 Uiso 1 1 calc R . .
C18 C 0.6363(7) 0.2561(8) 0.9497(7) 0.098(5) Uani 1 1 d . . .
H18A H 0.6386 0.3151 0.9615 0.118 Uiso 1 1 calc R . .
H18B H 0.5996 0.2509 0.9074 0.118 Uiso 1 1 calc R . .
C35 C 0.6247(8) 0.0558(9) 0.2185(8) 0.119(5) Uani 1 1 d . . .
H35A H 0.6308 0.0120 0.2489 0.179 Uiso 1 1 calc R . .
H35B H 0.5815 0.0425 0.1815 0.179 Uiso 1 1 calc R . .
H35C H 0.6150 0.1086 0.2352 0.179 Uiso 1 1 calc R . .
C2S C 0.8396(9) 0.6202(9) 0.9562(7) 0.119(5) Uani 1 1 d . . .
H2S1 H 0.8352 0.6526 0.9195 0.178 Uiso 1 1 calc R . .
H2S2 H 0.8899 0.5934 0.9713 0.178 Uiso 1 1 calc R . .
H2S3 H 0.8340 0.6569 0.9878 0.178 Uiso 1 1 calc R . .
C31 C 0.9386(9) -0.2280(9) 0.3198(7) 0.122(6) Uani 1 1 d . . .
H31A H 0.8832 -0.2355 0.3003 0.183 Uiso 1 1 calc R . .
H31B H 0.9584 -0.2686 0.3527 0.183 Uiso 1 1 calc R . .
H31C H 0.9635 -0.2359 0.2895 0.183 Uiso 1 1 calc R . .
C1S C 0.7781(14) 0.5555(13) 0.9406(9) 0.137(7) Uani 1 1 d . . .
C43 C 1.0894(10) 0.1897(12) 0.2192(9) 0.143(8) Uani 1 1 d . . .
H43A H 1.0404 0.1882 0.1853 0.215 Uiso 1 1 calc R . .
H43B H 1.1307 0.2005 0.2031 0.215 Uiso 1 1 calc R . .
H43C H 1.0883 0.2338 0.2478 0.215 Uiso 1 1 calc R . .
C22 C 0.9574(8) 0.3328(10) 1.0674(7) 0.119(6) Uani 1 1 d . . .
H22A H 1.0036 0.3178 1.0579 0.142 Uiso 1 1 calc R . .
H22B H 0.9463 0.2871 1.0914 0.142 Uiso 1 1 calc R . .
N1S N 0.7295(15) 0.5037(12) 0.9285(11) 0.224(11) Uani 1 1 d . . .
C19 C 0.6077(8) 0.2068(10) 0.9915(9) 0.140(7) Uani 1 1 d . . .
H19A H 0.6013 0.1489 0.9781 0.210 Uiso 1 1 calc R . .
H19B H 0.5583 0.2289 0.9906 0.210 Uiso 1 1 calc R . .
H19C H 0.6446 0.2100 1.0332 0.210 Uiso 1 1 calc R . .
C3S C 0.5928(7) 0.0530(10) 0.8373(7) 0.088(4) Uani 1 1 d . . .
N2S N 0.5755(8) 0.1148(9) 0.8161(8) 0.147(6) Uani 1 1 d . . .
C4S C 0.6149(6) -0.0252(7) 0.8666(6) 0.084(4) Uani 1 1 d . . .
H4S1 H 0.6208 -0.0654 0.8371 0.125 Uiso 1 1 calc R . .
H4S2 H 0.5753 -0.0446 0.8824 0.125 Uiso 1 1 calc R . .
H4S3 H 0.6635 -0.0194 0.9005 0.125 Uiso 1 1 calc R . .
H1A H 0.624(4) 0.734(4) -0.037(3) 0.018(18) Uiso 1 1 d . . .
N3S N 0.852(3) 0.9620(14) 0.4360(16) 0.63(5) Uani 1 1 d D . .
C5S C 0.796(2) 0.920(3) 0.423(2) 0.37(3) Uani 1 1 d D . .
C6S C 0.734(3) 0.886(3) 0.363(2) 0.48(5) Uani 1 1 d D . .
H6S1 H 0.6916 0.8622 0.3733 0.715 Uiso 1 1 calc R . .
H6S2 H 0.7571 0.8437 0.3450 0.715 Uiso 1 1 calc R . .
H6S3 H 0.7154 0.9318 0.3343 0.715 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
C2 Fe2 S2 114.9(3) . . ?
C2 Fe2 S3 107.6(3) . . ?
S2 Fe2 S3 108.13(9) . . ?
C2 Fe2 S4 112.5(3) . . ?
S2 Fe2 S4 104.17(10) . . ?
S3 Fe2 S4 109.39(9) . . ?
C2 Fe2 Fe1 141.5(3) . . ?
S2 Fe2 Fe1 103.56(8) . . ?
S3 Fe2 Fe1 55.33(7) . . ?
S4 Fe2 Fe1 56.90(7) . . ?
C2 Fe2 Fe3 147.9(3) . . ?
S2 Fe2 Fe3 53.13(7) . . ?
S3 Fe2 Fe3 104.50(8) . . ?
S4 Fe2 Fe3 54.92(6) . . ?
Fe1 Fe2 Fe3 61.44(5) . . ?
C2 Fe2 V1 141.4(3) . . ?
S2 Fe2 V1 55.64(7) . . ?
S3 Fe2 V1 54.79(7) . . ?
S4 Fe2 V1 105.94(8) . . ?
Fe1 Fe2 V1 61.78(5) . . ?
Fe3 Fe2 V1 61.81(5) . . ?
S1 Fe3 S2 107.70(9) . . ?
S1 Fe3 S4 114.76(10) . 3_775 ?
S2 Fe3 S4 113.53(10) . 3_775 ?
S1 Fe3 S4 104.63(9) . . ?
S2 Fe3 S4 104.16(10) . . ?
S4 Fe3 S4 111.17(8) 3_775 . ?
S1 Fe3 Fe3 126.26(9) . 3_775 ?
S2 Fe3 Fe3 124.57(10) . 3_775 ?
S4 Fe3 Fe3 56.88(7) 3_775 3_775 ?
S4 Fe3 Fe3 54.29(7) . 3_775 ?
S1 Fe3 Fe1 53.25(7) . . ?
S2 Fe3 Fe1 99.85(8) . . ?
S4 Fe3 Fe1 146.53(8) 3_775 . ?
S4 Fe3 Fe1 55.15(7) . . ?
Fe3 Fe3 Fe1 102.30(7) 3_775 . ?
S1 Fe3 Fe2 99.92(8) . . ?
S2 Fe3 Fe2 53.06(7) . . ?
S4 Fe3 Fe2 145.28(8) 3_775 . ?
S4 Fe3 Fe2 54.98(7) . . ?
Fe3 Fe3 Fe2 101.55(7) 3_775 . ?
Fe1 Fe3 Fe2 57.06(5) . . ?
S1 Fe3 V1 54.76(7) . . ?
S2 Fe3 V1 54.49(7) . . ?
S4 Fe3 V1 144.94(8) 3_775 . ?
S4 Fe3 V1 103.87(8) . . ?
Fe3 Fe3 V1 158.14(8) 3_775 . ?
Fe1 Fe3 V1 59.47(5) . . ?
Fe2 Fe3 V1 59.27(5) . . ?
C1 Fe1 S1 121.7(3) . . ?
C1 Fe1 S3 102.7(3) . . ?
S1 Fe1 S3 108.01(9) . . ?
C1 Fe1 S4 110.5(3) . . ?
S1 Fe1 S4 104.31(10) . . ?
S3 Fe1 S4 109.30(9) . . ?
C1 Fe1 Fe2 134.6(3) . . ?
S1 Fe1 Fe2 103.56(8) . . ?
S3 Fe1 Fe2 55.44(7) . . ?
S4 Fe1 Fe2 56.69(7) . . ?
C1 Fe1 Fe3 152.2(3) . . ?
S1 Fe1 Fe3 53.15(7) . . ?
S3 Fe1 Fe3 104.64(8) . . ?
S4 Fe1 Fe3 54.90(6) . . ?
Fe2 Fe1 Fe3 61.50(5) . . ?
C1 Fe1 V1 142.6(3) . . ?
S1 Fe1 V1 55.75(7) . . ?
S3 Fe1 V1 54.69(7) . . ?
S4 Fe1 V1 105.55(7) . . ?
Fe2 Fe1 V1 61.49(5) . . ?
Fe3 Fe1 V1 61.73(5) . . ?
N4 V1 N8 80.6(3) . . ?
N4 V1 N6 80.8(3) . . ?
N8 V1 N6 81.0(3) . . ?
N4 V1 S3 85.8(2) . . ?
N8 V1 S3 87.7(2) . . ?
N6 V1 S3 163.7(2) . . ?
N4 V1 S2 88.4(2) . . ?
N8 V1 S2 164.08(19) . . ?
N6 V1 S2 85.9(2) . . ?
S3 V1 S2 103.01(10) . . ?
N4 V1 S1 165.4(2) . . ?
N8 V1 S1 87.83(19) . . ?
N6 V1 S1 88.7(2) . . ?
S3 V1 S1 102.68(9) . . ?
S2 V1 S1 100.99(10) . . ?
N4 V1 Fe2 97.7(2) . . ?
N8 V1 Fe2 140.5(2) . . ?
N6 V1 Fe2 138.0(2) . . ?
S3 V1 Fe2 52.95(7) . . ?
S2 V1 Fe2 52.15(7) . . ?
S1 V1 Fe2 96.90(7) . . ?
N4 V1 Fe1 138.4(2) . . ?
N8 V1 Fe1 99.07(18) . . ?
N6 V1 Fe1 140.6(2) . . ?
S3 V1 Fe1 52.76(7) . . ?
S2 V1 Fe1 96.80(7) . . ?
S1 V1 Fe1 52.12(7) . . ?
Fe2 V1 Fe1 56.73(4) . . ?
N4 V1 Fe3 139.6(2) . . ?
N8 V1 Fe3 138.99(19) . . ?
N6 V1 Fe3 95.5(2) . . ?
S3 V1 Fe3 100.67(8) . . ?
S2 V1 Fe3 51.19(7) . . ?
S1 V1 Fe3 51.17(7) . . ?
Fe2 V1 Fe3 58.92(5) . . ?
Fe1 V1 Fe3 58.80(5) . . ?
Fe3 S1 Fe1 73.60(8) . . ?
Fe3 S1 V1 74.07(8) . . ?
Fe1 S1 V1 72.13(8) . . ?
Fe2 S2 Fe3 73.82(8) . . ?
Fe2 S2 V1 72.22(8) . . ?
Fe3 S2 V1 74.32(8) . . ?
Fe1 S3 Fe2 69.24(8) . . ?
Fe1 S3 V1 72.55(8) . . ?
Fe2 S3 V1 72.26(8) . . ?
Fe3 S4 Fe3 68.83(8) 3_775 . ?
Fe3 S4 Fe2 125.65(10) 3_775 . ?
Fe3 S4 Fe2 70.10(7) . . ?
Fe3 S4 Fe1 126.51(11) 3_775 . ?
Fe3 S4 Fe1 69.96(7) . . ?
Fe2 S4 Fe1 66.41(7) . . ?
C5 N4 N3 105.8(7) . . ?
C5 N4 V1 130.8(6) . . ?
N3 N4 V1 123.1(6) . . ?
C11 N8 N7 105.7(7) . . ?
C11 N8 V1 131.1(6) . . ?
N7 N8 V1 123.1(5) . . ?
C8 N6 N5 106.7(7) . . ?
C8 N6 V1 130.5(6) . . ?
N5 N6 V1 122.9(6) . . ?
C12 N9 C16 111.3(7) . . ?
C12 N9 C24 110.4(8) . . ?
C16 N9 C24 106.7(7) . . ?
C12 N9 C20 105.3(7) . . ?
C16 N9 C20 111.2(8) . . ?
C24 N9 C20 112.0(7) . . ?
N6 N5 C6 108.6(8) . . ?
N6 N5 B1 118.8(8) . . ?
C6 N5 B1 132.6(9) . . ?
C9 N7 N8 110.1(8) . . ?
C9 N7 B1 131.4(9) . . ?
N8 N7 B1 118.5(8) . . ?
C3 N3 N4 110.5(8) . . ?
C3 N3 B1 130.6(9) . . ?
N4 N3 B1 118.9(8) . . ?
C32 N10 C28 110.9(9) . . ?
C32 N10 C36 110.6(8) . . ?
C28 N10 C36 107.6(9) . . ?
C32 N10 C40 105.3(8) . . ?
C28 N10 C40 110.8(9) . . ?
C36 N10 C40 111.6(9) . . ?
N10 C32 C33 118.0(9) . . ?
C9 C10 C11 104.9(9) . . ?
C3 C4 C5 106.7(10) . . ?
C27 C26 C25 113.2(8) . . ?
N1 C1 Fe1 175.6(9) . . ?
N6 C8 C7 111.1(9) . . ?
C13 C12 N9 117.7(8) . . ?
C12 C13 C14 111.2(8) . . ?
C37 C36 N10 116.5(10) . . ?
N7 C9 C10 107.8(9) . . ?
N9 C16 C17 116.4(8) . . ?
C24 C25 C26 110.3(8) . . ?
N8 C11 C10 111.3(9) . . ?
C32 C33 C34 109.3(9) . . ?
N4 C5 C4 109.7(9) . . ?
N5 C6 C7 109.3(9) . . ?
C21 C20 N9 116.4(9) . . ?
N10 C40 C41 115.1(9) . . ?
N10 C28 C29 117.3(10) . . ?
C18 C17 C16 109.2(9) . . ?
N3 C3 C4 107.4(9) . . ?
C6 C7 C8 104.3(9) . . ?
C36 C37 C38 111.6(11) . . ?
C25 C24 N9 116.9(7) . . ?
C28 C29 C30 110.8(11) . . ?
C42 C41 C40 108.1(11) . . ?
N7 B1 N5 107.8(9) . . ?
N7 B1 N3 108.5(9) . . ?
N5 B1 N3 109.7(9) . . ?
C15 C14 C13 111.7(10) . . ?
N2 C2 Fe2 176.9(11) . . ?
C35 C34 C33 113.6(12) . . ?
C39 C38 C37 114.5(10) . . ?
C43 C42 C41 115.9(14) . . ?
C29 C30 C31 112.7(12) . . ?
C20 C21 C22 109.1(11) . . ?
C19 C18 C17 112.7(10) . . ?
N1S C1S C2S 180(3) . . ?
C21 C22 C23 111.3(15) . . ?
N2S C3S C4S 177.9(19) . . ?
N3S C5S C6S 137(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C22 1.52(2) . ?
Fe2 C2 2.063(11) . ?
Fe2 S2 2.249(3) . ?
Fe2 S3 2.272(3) . ?
Fe2 S4 2.353(3) . ?
Fe2 Fe1 2.5802(18) . ?
Fe2 Fe3 2.7018(19) . ?
Fe2 V1 2.7117(19) . ?
Fe3 S1 2.252(3) . ?
Fe3 S2 2.251(3) . ?
Fe3 S4 2.280(3) 3_775 ?
Fe3 S4 2.352(2) . ?
Fe3 Fe3 2.618(2) 3_775 ?
Fe3 Fe1 2.7002(19) . ?
Fe3 V1 2.7805(19) . ?
Fe1 C1 2.059(9) . ?
Fe1 S1 2.255(3) . ?
Fe1 S3 2.269(3) . ?
Fe1 S4 2.359(3) . ?
Fe1 V1 2.7192(17) . ?
V1 N4 2.187(7) . ?
V1 N8 2.194(7) . ?
V1 N6 2.195(7) . ?
V1 S3 2.326(3) . ?
V1 S2 2.351(3) . ?
V1 S1 2.362(3) . ?
S4 Fe3 2.280(3) 3_775 ?
N4 C5 1.323(11) . ?
N4 N3 1.358(10) . ?
N8 C11 1.324(11) . ?
N8 N7 1.358(9) . ?
N6 C8 1.337(11) . ?
N6 N5 1.361(9) . ?
N9 C12 1.512(11) . ?
N9 C16 1.521(11) . ?
N9 C24 1.518(12) . ?
N9 C20 1.529(12) . ?
N5 C6 1.352(12) . ?
N5 B1 1.534(15) . ?
N7 C9 1.337(12) . ?
N7 B1 1.544(14) . ?
N3 C3 1.335(12) . ?
N3 B1 1.525(15) . ?
N10 C32 1.506(12) . ?
N10 C28 1.515(14) . ?
N10 C36 1.507(13) . ?
N10 C40 1.527(13) . ?
C32 C33 1.510(13) . ?
C10 C9 1.374(14) . ?
C10 C11 1.372(13) . ?
C4 C3 1.343(14) . ?
C4 C5 1.380(13) . ?
C26 C27 1.506(13) . ?
C26 C25 1.524(13) . ?
C1 N1 1.098(11) . ?
C8 C7 1.380(12) . ?
C12 C13 1.501(13) . ?
C13 C14 1.511(13) . ?
C36 C37 1.514(16) . ?
C16 C17 1.526(14) . ?
C25 C24 1.498(13) . ?
C33 C34 1.519(15) . ?
C6 C7 1.376(14) . ?
C20 C21 1.514(15) . ?
C40 C41 1.536(14) . ?
C28 C29 1.513(15) . ?
C17 C18 1.514(14) . ?
C37 C38 1.536(15) . ?
C29 C30 1.506(16) . ?
C41 C42 1.55(2) . ?
C14 C15 1.513(15) . ?
N2 C2 1.092(12) . ?
C34 C35 1.486(16) . ?
C38 C39 1.505(15) . ?
C42 C43 1.44(2) . ?
C30 C31 1.535(17) . ?
C21 C22 1.503(17) . ?
C18 C19 1.490(17) . ?
C2S C1S 1.50(3) . ?
C1S N1S 1.19(3) . ?
C3S N2S 1.111(16) . ?
C3S C4S 1.429(17) . ?
N3S C5S 1.20(2) . ?
C5S C6S 1.57(2) . ?
