#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331876.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331876
loop_
_publ_author_name
'Berlinguette, Curtis P.'
'Miyaji, Taichi'
'Zhang, Yugen'
'Holm, R. H.'
_publ_section_title
;
 Precursors to Clusters with the Topology of the PNCluster of
 Nitrogenase:  Edge-Bridged Double Cubane Clusters
 [(Tp)2Mo2Fe6S8L4]z:  Synthesis, Structures, and Electron Transfer
 Series
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1997
_journal_page_last               2007
_journal_paper_doi               10.1021/ic051770k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C64 H127 B2 F4 Fe6 Mo2 N23 O3 S8'
_chemical_formula_sum            'C64 H127 B2 F4 Fe6 Mo2 N23 O3 S8'
_chemical_formula_weight         2151
_chemical_name_common            'EBDC-F4- TEA'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.678(9)
_cell_length_b                   29.261(19)
_cell_length_c                   11.092(7)
_cell_measurement_reflns_used    3310
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      2.3
_cell_volume                     4764(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      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.1675
_diffrn_reflns_av_sigmaI/netI    0.1248
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18849
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2042
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         1.444
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         3646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0674P)²+52.8865P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2083
_reflns_number_gt                2144
_reflns_number_total             3646
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051770ksup1.cif
_cod_data_source_block           (TEA)4(8).7MeCN.3H2O
_cod_original_sg_symbol_H-M      Pnnm
_cod_database_code               4331876
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z-1/2'
'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
Mo1 Mo 0.59536(10) 0.37182(5) 0.0000 0.0273(4) Uani 1 2 d S . .
Fe2 Fe 0.66476(11) 0.44590(6) 0.12020(15) 0.0352(5) Uani 1 1 d . . .
Fe3 Fe 0.50875(16) 0.45391(8) 0.0000 0.0298(6) Uani 1 2 d S . .
S4 S 0.6280(3) 0.51039(15) 0.0000 0.0378(11) Uani 1 2 d S . .
S5 S 0.7482(3) 0.39838(15) 0.0000 0.0371(11) Uani 1 2 d S . .
S6 S 0.5311(2) 0.41069(10) 0.1662(3) 0.0341(8) Uani 1 1 d . . .
N2 N 0.4772(9) 0.2815(4) 0.0000 0.033(3) Uani 1 2 d S . .
N3 N 0.6388(6) 0.3181(3) 0.1305(8) 0.030(2) Uani 1 1 d . . .
N1 N 0.4717(8) 0.3281(4) 0.0000 0.024(3) Uani 1 2 d S . .
N4 N 0.6220(6) 0.2734(3) 0.1111(9) 0.032(2) Uani 1 1 d . . .
C8 C 0.3920(13) 0.2643(6) 0.0000 0.045(5) Uani 1 2 d S . .
H8A H 0.3825 0.2455 -0.0710 0.054 Uiso 0.50 1 calc PR . .
H8B H 0.3825 0.2455 0.0710 0.054 Uiso 0.50 1 calc PR . .
F2 F 0.7310(5) 0.4678(3) 0.2532(7) 0.065(2) Uani 1 1 d . . .
C9 C 0.6555(8) 0.2486(5) 0.2029(12) 0.046(4) Uani 1 1 d . . .
H9A H 0.7011 0.2273 0.1736 0.055 Uiso 1 1 calc R . .
H9B H 0.6071 0.2313 0.2412 0.055 Uiso 1 1 calc R . .
C6 C 0.3333(13) 0.2998(6) 0.0000 0.048(5) Uani 1 2 d S . .
H6A H 0.2948 0.2990 -0.0711 0.058 Uiso 0.50 1 calc PR . .
H6B H 0.2948 0.2990 0.0711 0.058 Uiso 0.50 1 calc PR . .
B1 B 0.5701(13) 0.2583(7) 0.0000 0.037(5) Uani 1 2 d S . .
H1 H 0.5628 0.2250 0.0000 0.044 Uiso 1 2 calc SR . .
C11 C 0.6833(8) 0.3215(4) 0.2357(12) 0.047(4) Uani 1 1 d . . .
H11A H 0.6491 0.3408 0.2906 0.056 Uiso 1 1 calc R . .
H11B H 0.7424 0.3355 0.2225 0.056 Uiso 1 1 calc R . .
C10 C 0.6945(9) 0.2791(5) 0.2854(13) 0.052(4) Uani 1 1 d . . .
H10A H 0.6638 0.2772 0.3628 0.062 Uiso 1 1 calc R . .
H10B H 0.7586 0.2723 0.2969 0.062 Uiso 1 1 calc R . .
C7 C 0.3851(11) 0.3372(6) 0.0000 0.039(5) Uani 1 2 d S . .
H7A H 0.3707 0.3554 -0.0706 0.047 Uiso 0.50 1 calc PR . .
H7B H 0.3707 0.3554 0.0706 0.047 Uiso 0.50 1 calc PR . .
N10S N 0.0000 0.0000 0.0000 0.058(7) Uani 1 4 d S . .
N28S N 1.0000 0.5000 0.0000 0.089(10) Uani 1 4 d S . .
N15S N 0.9286(9) 0.2554(5) 0.0000 0.040(4) Uani 1 2 d S . .
C14S C 0.061(2) 0.0829(7) 0.0000 0.086(9) Uani 1 2 d S . .
C17S C 0.9324(16) 0.3138(7) 0.174(2) 0.126(8) Uani 1 1 d . . .
C19S C 0.8648(16) 0.2294(11) 0.080(2) 0.059(9) Uani 0.50 1 d P A -1
C24S C 0.9593(15) 0.4413(7) 0.165(2) 0.135(9) Uani 1 1 d . . .
C16S C 0.8681(18) 0.2853(9) 0.078(2) 0.052(7) Uiso 0.50 1 d P A -2
C27S C 0.819(2) 0.4339(12) 0.5000 0.126(11) Uiso 1 2 d S . .
C12S C -0.156(2) 0.0368(13) 0.0000 0.171(17) Uani 1 2 d S . .
C13S C 0.030(2) 0.0395(10) 0.069(3) 0.064(8) Uiso 0.50 1 d P B -2
C11S C -0.076(2) 0.0156(12) 0.101(3) 0.079(10) Uiso 0.50 1 d P B -1
C23S C 1.045(2) 0.4606(11) 0.080(4) 0.104(14) Uani 0.50 1 d P C -2
C49S C 0.558(3) 0.1083(15) 0.0000 0.065(12) Uiso 0.50 2 d SP . .
C22S C 0.917(2) 0.4828(12) 0.071(4) 0.102(14) Uani 0.50 1 d P C -1
C21S C 0.9201(12) 0.1939(6) 0.1646(16) 0.089(6) Uani 1 1 d . . .
N25S N 0.815(2) 0.3438(11) 0.5000 0.145(11) Uiso 1 2 d S . .
C20S C 0.985(2) 0.2233(14) 0.085(3) 0.085(12) Uani 0.50 1 d P A -2
C26S C 0.821(2) 0.3828(13) 0.5000 0.120(11) Uiso 1 2 d S . .
C18S C 0.9979(17) 0.2858(13) 0.070(3) 0.094(13) Uani 0.50 1 d P A -1
C3S C 0.2722(15) 0.4185(8) 0.221(2) 0.118(7) Uiso 1 1 d . . .
C2S C 0.211(2) 0.3868(11) 0.204(3) 0.172(11) Uiso 1 1 d . . .
N1S N 0.157(2) 0.3615(10) 0.136(3) 0.229(13) Uiso 1 1 d . . .
O2 O 0.8728(15) 0.5192(9) 0.344(2) 0.113(9) Uani 0.50 1 d P . .
N48S N 0.719(3) 0.1447(12) 0.0000 0.069(10) Uiso 0.50 2 d SP . .
C47S C 0.652(3) 0.1314(13) 0.0000 0.044(9) Uiso 0.50 2 d SP . .
O1 O 1.0000 0.5000 0.5000 0.37(4) Uiso 1 4 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'
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'
F F 0.0171 0.0103 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
N1 Mo1 N3 80.1(3) . 6
N1 Mo1 N3 80.1(3) . .
N3 Mo1 N3 81.0(5) 6 .
N1 Mo1 S6 87.2(2) . .
N3 Mo1 S6 163.7(3) 6 .
N3 Mo1 S6 86.9(3) . .
N1 Mo1 S6 87.2(2) . 6
N3 Mo1 S6 86.9(3) 6 6
N3 Mo1 S6 163.7(3) . 6
S6 Mo1 S6 102.58(16) . 6
N1 Mo1 S5 163.9(3) . .
N3 Mo1 S5 87.8(2) 6 .
N3 Mo1 S5 87.8(2) . .
S6 Mo1 S5 102.68(11) . .
S6 Mo1 S5 102.68(11) 6 .
N1 Mo1 Fe3 97.3(3) . .
N3 Mo1 Fe3 139.2(2) 6 .
N3 Mo1 Fe3 139.2(2) . .
S6 Mo1 Fe3 52.25(8) . .
S6 Mo1 Fe3 52.25(8) 6 .
S5 Mo1 Fe3 98.77(13) . .
N1 Mo1 Fe2 139.4(2) . .
N3 Mo1 Fe2 140.1(2) 6 .
N3 Mo1 Fe2 97.8(3) . .
S6 Mo1 Fe2 52.27(9) . .
S6 Mo1 Fe2 98.46(10) 6 .
S5 Mo1 Fe2 52.41(10) . .
Fe3 Mo1 Fe2 58.32(7) . .
N1 Mo1 Fe2 139.4(2) . 6
N3 Mo1 Fe2 97.8(3) 6 6
N3 Mo1 Fe2 140.1(2) . 6
S6 Mo1 Fe2 98.46(10) . 6
S6 Mo1 Fe2 52.27(9) 6 6
S5 Mo1 Fe2 52.41(10) . 6
Fe3 Mo1 Fe2 58.32(7) . 6
Fe2 Mo1 Fe2 58.21(9) . 6
F2 Fe2 S6 115.1(3) . .
F2 Fe2 S5 112.8(3) . .
S6 Fe2 S5 108.53(15) . .
F2 Fe2 S4 106.7(3) . .
S6 Fe2 S4 106.87(15) . .
S5 Fe2 S4 106.16(13) . .
F2 Fe2 Fe3 144.0(3) . .
S6 Fe2 Fe3 53.83(10) . .
S5 Fe2 Fe3 102.87(11) . .
S4 Fe2 Fe3 56.80(12) . .
F2 Fe2 Fe2 141.7(3) . 6
S6 Fe2 Fe2 102.97(9) . 6
S5 Fe2 Fe2 54.26(8) . 6
S4 Fe2 Fe2 55.81(7) . 6
Fe3 Fe2 Fe2 59.92(5) . 6
F2 Fe2 Mo1 147.5(3) . .
S6 Fe2 Mo1 55.26(9) . .
S5 Fe2 Mo1 55.50(12) . .
S4 Fe2 Mo1 105.73(11) . .
Fe3 Fe2 Mo1 60.40(7) . .
Fe2 Fe2 Mo1 60.90(4) 6 .
S6 Fe3 S6 109.34(18) 6 .
S6 Fe3 S4 112.79(11) 6 5_665
S6 Fe3 S4 112.79(11) . 5_665
S6 Fe3 S4 106.18(12) 6 .
S6 Fe3 S4 106.18(12) . .
S4 Fe3 S4 109.14(16) 5_665 .
S6 Fe3 Fe2 103.56(12) 6 .
S6 Fe3 Fe2 54.31(9) . .
S4 Fe3 Fe2 143.54(9) 5_665 .
S4 Fe3 Fe2 55.57(10) . .
S6 Fe3 Fe2 54.31(9) 6 6
S6 Fe3 Fe2 103.56(12) . 6
S4 Fe3 Fe2 143.54(9) 5_665 6
S4 Fe3 Fe2 55.57(10) . 6
Fe2 Fe3 Fe2 60.16(10) . 6
S6 Fe3 Fe3 124.82(9) 6 5_665
S6 Fe3 Fe3 124.82(9) . 5_665
S4 Fe3 Fe3 57.06(14) 5_665 5_665
S4 Fe3 Fe3 52.08(13) . 5_665
Fe2 Fe3 Fe3 99.75(11) . 5_665
Fe2 Fe3 Fe3 99.75(11) 6 5_665
S6 Fe3 Mo1 55.76(9) 6 .
S6 Fe3 Mo1 55.76(9) . .
S4 Fe3 Mo1 145.38(15) 5_665 .
S4 Fe3 Mo1 105.47(14) . .
Fe2 Fe3 Mo1 61.28(7) . .
Fe2 Fe3 Mo1 61.28(7) 6 .
Fe3 Fe3 Mo1 157.56(15) 5_665 .
Fe3 S4 Fe2 124.68(16) 5_665 6
Fe3 S4 Fe2 124.68(16) 5_665 .
Fe2 S4 Fe2 68.38(15) 6 .
Fe3 S4 Fe3 70.86(16) 5_665 .
Fe2 S4 Fe3 67.63(13) 6 .
Fe2 S4 Fe3 67.63(13) . .
Fe2 S5 Fe2 71.48(16) 6 .
Fe2 S5 Mo1 72.09(13) 6 .
Fe2 S5 Mo1 72.09(13) . .
Fe3 S6 Fe2 71.86(12) . .
Fe3 S6 Mo1 71.99(11) . .
Fe2 S6 Mo1 72.47(11) . .
C8 N2 N1 108.6(13) . .
C8 N2 B1 131.6(14) . .
N1 N2 B1 119.8(13) . .
C11 N3 N4 107.4(9) . .
C11 N3 Mo1 130.7(8) . .
N4 N3 Mo1 121.9(7) . .
C7 N1 N2 105.2(13) . .
C7 N1 Mo1 133.0(11) . .
N2 N1 Mo1 121.8(9) . .
C9 N4 N3 109.7(10) . .
C9 N4 B1 130.0(12) . .
N3 N4 B1 120.3(10) . .
C6 C8 N2 107.7(15) . .
N4 C9 C10 107.5(12) . .
C7 C6 C8 105.6(16) . .
N4 B1 N4 108.9(14) . 6
N4 B1 N2 108.7(9) . .
N4 B1 N2 108.7(9) 6 .
N3 C11 C10 110.0(12) . .
C11 C10 C9 105.4(12) . .
N1 C7 C6 112.9(16) . .
C13S N10S C13S 117(2) 5 6
C13S N10S C13S 180(3) 5 .
C13S N10S C13S 63(2) 6 .
C13S N10S C13S 63(2) 5 2
C13S N10S C13S 180(3) 6 2
C13S N10S C13S 117(2) . 2
C13S N10S C11S 69.9(16) 5 6
C13S N10S C11S 68.5(15) 6 6
C13S N10S C11S 110.1(16) . 6
C13S N10S C11S 111.5(15) 2 6
C13S N10S C11S 110.1(16) 5 2
C13S N10S C11S 111.5(15) 6 2
C13S N10S C11S 69.9(16) . 2
C13S N10S C11S 68.5(15) 2 2
C11S N10S C11S 180(3) 6 2
C13S N10S C11S 111.5(15) 5 .
C13S N10S C11S 110.1(16) 6 .
C13S N10S C11S 68.5(15) . .
C13S N10S C11S 69.9(16) 2 .
C11S N10S C11S 85(2) 6 .
C11S N10S C11S 95(2) 2 .
C13S N10S C11S 68.5(15) 5 5
C13S N10S C11S 69.9(16) 6 5
C13S N10S C11S 111.5(15) . 5
C13S N10S C11S 110.1(16) 2 5
C11S N10S C11S 95(2) 6 5
C11S N10S C11S 85(2) 2 5
C11S N10S C11S 180(3) . 5
C22S N28S C22S 62(3) 2_765 5_765
C22S N28S C22S 180(3) 2_765 6
C22S N28S C22S 118(3) 5_765 6
C22S N28S C22S 118(3) 2_765 .
C22S N28S C22S 180(3) 5_765 .
C22S N28S C22S 62(3) 6 .
C22S N28S C23S 101.1(18) 2_765 6
C22S N28S C23S 67.9(18) 5_765 6
C22S N28S C23S 78.9(18) 6 6
C22S N28S C23S 112.1(18) . 6
C22S N28S C23S 67.9(18) 2_765 .
C22S N28S C23S 101.1(18) 5_765 .
C22S N28S C23S 112.1(18) 6 .
C22S N28S C23S 78.9(18) . .
C23S N28S C23S 67(3) 6 .
C22S N28S C23S 78.9(18) 2_765 2_765
C22S N28S C23S 112.1(18) 5_765 2_765
C22S N28S C23S 101.1(18) 6 2_765
C22S N28S C23S 67.9(18) . 2_765
C23S N28S C23S 180.0(17) 6 2_765
C23S N28S C23S 113(3) . 2_765
C22S N28S C23S 112.1(18) 2_765 5_765
C22S N28S C23S 78.9(18) 5_765 5_765
C22S N28S C23S 67.9(18) 6 5_765
C22S N28S C23S 101.1(18) . 5_765
C23S N28S C23S 113(3) 6 5_765
C23S N28S C23S 180.0(17) . 5_765
C23S N28S C23S 67(3) 2_765 5_765
C19S N15S C19S 73(2) 6 .
C19S N15S C16S 105.4(16) 6 .
C19S N15S C16S 65.6(15) . .
C19S N15S C16S 65.6(15) 6 6
C19S N15S C16S 105.4(16) . 6
C16S N15S C16S 70(2) . 6
C19S N15S C18S 173.3(18) 6 .
C19S N15S C18S 113.5(17) . .
C16S N15S C18S 76.4(17) . .
C16S N15S C18S 109.7(19) 6 .
C19S N15S C18S 113.5(17) 6 6
C19S N15S C18S 173.3(18) . 6
C16S N15S C18S 109.7(19) . 6
C16S N15S C18S 76.4(17) 6 6
C18S N15S C18S 60(3) . 6
C19S N15S C20S 70.7(17) 6 6
C19S N15S C20S 113(2) . 6
C16S N15S C20S 176.1(19) . 6
C16S N15S C20S 107.9(16) 6 6
C18S N15S C20S 107(2) . 6
C18S N15S C20S 72.2(18) 6 6
C19S N15S C20S 113(2) 6 .
C19S N15S C20S 70.7(17) . .
C16S N15S C20S 107.9(16) . .
C16S N15S C20S 176.1(19) 6 .
C18S N15S C20S 72.2(18) . .
C18S N15S C20S 107(2) 6 .
C20S N15S C20S 74(2) 6 .
C13S C14S C13S 59(2) 6 .
C16S C17S C18S 69.3(15) . .
N15S C19S C21S 110.8(16) . .
C23S C24S C22S 72.1(16) . .
N15S C16S C17S 109.0(18) . .
C11S C12S C11S 80(3) . 6
N10S C13S C14S 119(2) . .
N10S C11S C12S 97.0(19) . .
N28S C23S C24S 104(2) . .
N28S C22S C24S 105(2) . .
C20S C21S C19S 67.9(15) . .
C21S C20S N15S 110(2) . .
N25S C26S C27S 175(4) . .
N15S C18S C17S 104.1(17) . .
C3S C2S N1S 154(3) . .
N48S C47S C49S 176(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 2.220(11) .
Mo1 N3 2.229(8) 6
Mo1 N3 2.229(8) .
Mo1 S6 2.362(3) .
Mo1 S6 2.362(3) 6
Mo1 S5 2.374(5) .
Mo1 Fe3 2.718(3) .
Mo1 Fe2 2.741(2) .
Mo1 Fe2 2.741(2) 6
Fe2 F2 1.879(7) .
Fe2 S6 2.274(4) .
Fe2 S5 2.283(4) .
Fe2 S4 2.373(4) .
Fe2 Fe3 2.660(3) .
Fe2 Fe2 2.667(4) 6
Fe3 S6 2.260(3) 6
Fe3 S6 2.260(3) .
Fe3 S4 2.263(5) 5_665
Fe3 S4 2.407(5) .
Fe3 Fe2 2.660(3) 6
Fe3 Fe3 2.709(5) 5_665
S4 Fe3 2.263(5) 5_665
S4 Fe2 2.373(4) 6
S5 Fe2 2.283(4) 6
N2 C8 1.35(2) .
N2 N1 1.366(17) .
N2 B1 1.52(2) .
N3 C11 1.341(14) .
N3 N4 1.348(12) .
N1 C7 1.299(19) .
N4 C9 1.344(14) .
N4 B1 1.515(15) .
C8 C6 1.35(2) .
C9 C10 1.400(17) .
C6 C7 1.33(2) .
B1 N4 1.515(15) 6
C11 C10 1.369(16) .
N10S C13S 1.45(3) 5
N10S C13S 1.45(3) 6
N10S C13S 1.45(3) .
N10S C13S 1.45(3) 2
N10S C11S 1.65(3) 6
N10S C11S 1.65(3) 2
N10S C11S 1.65(3) .
N10S C11S 1.65(3) 5
N28S C22S 1.54(3) 2_765
N28S C22S 1.54(3) 5_765
N28S C22S 1.54(3) 6
N28S C22S 1.54(3) .
N28S C23S 1.60(3) 6
N28S C23S 1.60(3) .
N28S C23S 1.60(3) 2_765
N28S C23S 1.60(3) 5_765
N15S C19S 1.50(3) 6
N15S C19S 1.50(3) .
N15S C16S 1.52(3) .
N15S C16S 1.52(3) 6
N15S C18S 1.56(3) .
N15S C18S 1.56(3) 6
N15S C20S 1.57(3) 6
N15S C20S 1.57(3) .
C14S C13S 1.55(3) 6
C14S C13S 1.55(3) .
C17S C16S 1.65(3) .
C17S C18S 1.70(4) .
C19S C21S 1.62(3) .
C24S C23S 1.67(4) .
C24S C22S 1.72(4) .
C27S C26S 1.50(4) .
C12S C11S 1.73(4) .
C12S C11S 1.73(4) 6
C49S C47S 1.54(5) .
C21S C20S 1.56(4) .
N25S C26S 1.14(4) .
C3S C2S 1.30(3) .
C2S N1S 1.32(4) .
N48S C47S 1.05(4) .
