#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:28:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179142 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310384.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_4310384
loop_
_publ_author_name
'Yugen Zhang'
'R. H. Holm'
_publ_section_title
;
 Structural Conversions of Molybdenum-Iron-Sulfur Edge-Bridged Double
 Cubanes and PN-Type Clusters Topologically Related to the Nitrogenase
 P-Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              674
_journal_page_last               682
_journal_paper_doi               10.1021/ic030259t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         (Et4N)2[Tp2Mo2Fe6S8Br4](C4H10O)
_chemical_formula_sum            'C42 H80 B2 Br4 Fe6 Mo2 N14 O2 S8'
_chemical_formula_weight         1937.80
_chemical_melting_point          ?
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a 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                   15.359(3)
_cell_length_b                   19.810(4)
_cell_length_c                   11.806(2)
_cell_measurement_temperature    193(2)
_cell_volume                     3592.1(12)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker SHELXTL'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25172
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.009
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark green '
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.800
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0419
_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)+(0.0553P)²+2.2443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0976
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3338
_reflns_number_total             4664
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic030259t_09.cif
_cod_data_source_block           (Et4N)2[Tp2Mo2Fe6S8Br4](C4H10O)
_cod_depositor_comments
;
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 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'orthrhombic' was replaced with
'orthorhombic' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        3592.0(12)
_cod_database_code               4310384
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'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.81706(3) 0.13908(2) 0.5000 0.02486(13) Uani 1 2 d S . .
Fe1 Fe 0.95800(5) 0.05684(4) 0.5000 0.02514(18) Uani 1 2 d S . .
Fe2 Fe 0.81056(4) 0.02102(3) 0.38782(5) 0.02875(15) Uani 1 1 d . . .
S1 S 0.90382(7) 0.10504(5) 0.34410(9) 0.0290(2) Uani 1 1 d . . .
S2 S 0.70231(9) 0.05998(7) 0.5000 0.0328(3) Uani 1 2 d S . .
S3 S 1.10356(9) 0.04998(7) 0.5000 0.0280(3) Uani 1 2 d S . .
Br1 Br 0.74805(3) -0.03792(3) 0.23342(5) 0.04952(16) Uani 1 1 d . . .
O1 O 0.4140(6) 0.2182(4) 0.0000 0.109(3) Uani 1 2 d S . .
B1 B 0.7557(5) 0.3010(4) 0.5000 0.0404(18) Uani 1 2 d S . .
N1 N 0.8944(3) 0.2346(2) 0.5000 0.0296(11) Uani 1 2 d S . .
N2 N 0.8559(3) 0.2957(2) 0.5000 0.0343(12) Uani 1 2 d S . .
N3 N 0.7373(2) 0.19804(17) 0.3780(3) 0.0349(8) Uani 1 1 d . . .
N4 N 0.7199(2) 0.26494(17) 0.3950(3) 0.0385(9) Uani 1 1 d . . .
N5 N 0.5000 0.0000 0.0000 0.067(3) Uani 1 4 d S . .
N6 N 1.0000 1.0000 0.0000 0.075(3) Uani 1 4 d S . .
C1 C 0.9799(4) 0.2461(3) 0.5000 0.0374(14) Uani 1 2 d S . .
C2 C 0.9968(5) 0.3145(3) 0.5000 0.0450(17) Uani 1 2 d S . .
C3 C 0.9168(5) 0.3436(3) 0.5000 0.0441(17) Uani 1 2 d S . .
C4 C 0.6983(3) 0.1807(3) 0.2817(5) 0.0427(11) Uani 1 1 d . . .
C5 C 0.6552(4) 0.2365(3) 0.2371(5) 0.0533(14) Uani 1 1 d . . .
C6 C 0.6706(4) 0.2874(3) 0.3099(5) 0.0495(13) Uani 1 1 d . . .
C7 C 0.5380(7) -0.0405(7) 0.1012(10) 0.063(3) Uani 0.50 1 d P . .
C8 C 0.499(2) -0.0198(8) 0.2165(10) 0.077(6) Uani 0.50 1 d P . .
C9 C 0.6061(14) 0.0305(17) 0.0000 0.104(9) Uani 0.50 2 d SP . .
C10 C 0.6127(14) 0.0971(9) 0.0000 0.154(7) Uani 1 2 d S . .
C11 C 0.9369(9) 1.0364(7) 0.0697(11) 0.075(4) Uani 0.50 1 d P . .
C12 C 0.8674(7) 1.0802(7) 0.0000 0.098(4) Uani 1 2 d S . .
C13 C 0.9523(9) 0.9496(9) 0.0886(10) 0.085(5) Uani 0.50 1 d P . .
C14 C 0.9045(8) 0.8916(7) 0.0000 0.131(5) Uani 1 2 d S . .
C15 C 0.4047(6) 0.2166(4) 0.2022(6) 0.088(2) Uani 1 1 d . . .
H15A H 0.4382 0.1757 0.2037 0.132 Uiso 1 1 calc R . .
H15B H 0.3650 0.2170 0.2649 0.132 Uiso 1 1 calc R . .
H15C H 0.4432 0.2547 0.2076 0.132 Uiso 1 1 calc R . .
C16 C 0.3582(10) 0.2202(8) 0.1012(9) 0.218(8) Uani 1 1 d . . .
H16A H 0.3246 0.2617 0.1003 0.261 Uiso 1 1 calc R . .
H16B H 0.3175 0.1828 0.0981 0.261 Uiso 1 1 calc R . .
C18 C 0.498(3) 0.0691(15) 0.0000 0.138(13) Uani 0.50 2 d SP . .
H1 H 0.703(3) 0.142(3) 0.262(4) 0.036(13) Uiso 1 1 d . . .
H2 H 0.626(4) 0.234(3) 0.173(5) 0.053(16) Uiso 1 1 d . . .
H3 H 0.652(3) 0.325(2) 0.312(4) 0.030(12) Uiso 1 1 d . . .
H4 H 1.027(5) 0.210(3) 0.5000 0.045(19) Uiso 1 2 d S . .
H5 H 1.049(5) 0.337(4) 0.5000 0.05(2) Uiso 1 2 d S . .
H6 H 0.745(3) 0.354(3) 0.5000 0.022(14) Uiso 1 2 d S . .
H7 H 0.894(4) 0.383(4) 0.5000 0.037(18) Uiso 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'
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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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'
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
N3 Mo1 N3 80.8(2) 6_556 . ?
N3 Mo1 N1 81.24(13) 6_556 . ?
N3 Mo1 N1 81.24(13) . . ?
N3 Mo1 S2 86.41(10) 6_556 . ?
N3 Mo1 S2 86.41(10) . . ?
N1 Mo1 S2 163.75(12) . . ?
N3 Mo1 S1 87.50(10) 6_556 6_556 ?
N3 Mo1 S1 164.28(10) . 6_556 ?
N1 Mo1 S1 86.69(8) . 6_556 ?
S2 Mo1 S1 103.36(4) . 6_556 ?
N3 Mo1 S1 164.28(10) 6_556 . ?
N3 Mo1 S1 87.50(10) . . ?
N1 Mo1 S1 86.69(8) . . ?
S2 Mo1 S1 103.36(4) . . ?
S1 Mo1 S1 101.89(5) 6_556 . ?
N3 Mo1 Fe2 139.08(9) 6_556 . ?
N3 Mo1 Fe2 96.75(10) . . ?
N1 Mo1 Fe2 139.14(8) . . ?
S2 Mo1 Fe2 52.73(3) . . ?
S1 Mo1 Fe2 98.96(3) 6_556 . ?
S1 Mo1 Fe2 52.49(3) . . ?
N3 Mo1 Fe2 96.75(10) 6_556 6_556 ?
N3 Mo1 Fe2 139.08(9) . 6_556 ?
N1 Mo1 Fe2 139.14(8) . 6_556 ?
S2 Mo1 Fe2 52.73(3) . 6_556 ?
S1 Mo1 Fe2 52.49(3) 6_556 6_556 ?
S1 Mo1 Fe2 98.96(3) . 6_556 ?
Fe2 Mo1 Fe2 59.00(3) . 6_556 ?
N3 Mo1 Fe1 139.16(10) 6_556 . ?
N3 Mo1 Fe1 139.16(10) . . ?
N1 Mo1 Fe1 94.86(12) . . ?
S2 Mo1 Fe1 101.39(4) . . ?
S1 Mo1 Fe1 51.66(3) 6_556 . ?
S1 Mo1 Fe1 51.66(3) . . ?
Fe2 Mo1 Fe1 60.45(2) . . ?
Fe2 Mo1 Fe1 60.45(2) 6_556 . ?
S1 Fe1 S1 110.93(6) 6_556 . ?
S1 Fe1 S3 113.44(4) 6_556 . ?
S1 Fe1 S3 113.44(4) . . ?
S1 Fe1 S3 103.78(4) 6_556 5_756 ?
S1 Fe1 S3 103.78(4) . 5_756 ?
S3 Fe1 S3 110.60(5) . 5_756 ?
S1 Fe1 Fe1 123.78(3) 6_556 5_756 ?
S1 Fe1 Fe1 123.78(3) . 5_756 ?
S3 Fe1 Fe1 56.72(4) . 5_756 ?
S3 Fe1 Fe1 53.88(4) 5_756 5_756 ?
S1 Fe1 Mo1 56.32(3) 6_556 . ?
S1 Fe1 Mo1 56.32(3) . . ?
S3 Fe1 Mo1 146.52(5) . . ?
S3 Fe1 Mo1 102.89(5) 5_756 . ?
Fe1 Fe1 Mo1 156.77(5) 5_756 . ?
S1 Fe1 Fe2 101.69(4) 6_556 . ?
S1 Fe1 Fe2 53.11(3) . . ?
S3 Fe1 Fe2 144.67(3) . . ?
S3 Fe1 Fe2 54.67(3) 5_756 . ?
Fe1 Fe1 Fe2 100.81(4) 5_756 . ?
Mo1 Fe1 Fe2 59.42(2) . . ?
S1 Fe1 Fe2 53.11(3) 6_556 6_556 ?
S1 Fe1 Fe2 101.69(4) . 6_556 ?
S3 Fe1 Fe2 144.67(3) . 6_556 ?
S3 Fe1 Fe2 54.66(3) 5_756 6_556 ?
Fe1 Fe1 Fe2 100.81(4) 5_756 6_556 ?
Mo1 Fe1 Fe2 59.42(2) . 6_556 ?
Fe2 Fe1 Fe2 58.33(3) . 6_556 ?
S1 Fe2 S2 110.43(5) . . ?
S1 Fe2 S3 102.43(5) . 5_756 ?
S2 Fe2 S3 106.75(4) . 5_756 ?
S1 Fe2 Br1 116.43(4) . . ?
S2 Fe2 Br1 108.72(4) . . ?
S3 Fe2 Br1 111.59(4) 5_756 . ?
S1 Fe2 Fe2 103.23(3) . 6_556 ?
S2 Fe2 Fe2 54.15(3) . 6_556 ?
S3 Fe2 Fe2 55.52(2) 5_756 6_556 ?
Br1 Fe2 Fe2 140.33(2) . 6_556 ?
S1 Fe2 Mo1 56.46(3) . . ?
S2 Fe2 Mo1 56.09(4) . . ?
S3 Fe2 Mo1 102.90(4) 5_756 . ?
Br1 Fe2 Mo1 145.37(3) . . ?
Fe2 Fe2 Mo1 60.502(15) 6_556 . ?
S1 Fe2 Fe1 52.39(3) . . ?
S2 Fe2 Fe1 103.78(4) . . ?
S3 Fe2 Fe1 53.93(4) 5_756 . ?
Br1 Fe2 Fe1 147.32(3) . . ?
Fe2 Fe2 Fe1 60.836(17) 6_556 . ?
Mo1 Fe2 Fe1 60.14(2) . . ?
Fe1 S1 Fe2 74.50(4) . . ?
Fe1 S1 Mo1 72.02(4) . . ?
Fe2 S1 Mo1 71.05(4) . . ?
Fe2 S2 Fe2 71.70(5) . 6_556 ?
Fe2 S2 Mo1 71.18(4) . . ?
Fe2 S2 Mo1 71.18(4) 6_556 . ?
Fe1 S3 Fe1 69.40(5) . 5_756 ?
Fe1 S3 Fe2 126.82(5) . 2_755 ?
Fe1 S3 Fe2 71.40(4) 5_756 2_755 ?
Fe1 S3 Fe2 126.82(5) . 5_756 ?
Fe1 S3 Fe2 71.40(4) 5_756 5_756 ?
Fe2 S3 Fe2 68.96(5) 2_755 5_756 ?
C16 O1 C16 108.5(13) 6 . ?
N4 B1 N4 108.0(5) . 6_556 ?
N4 B1 N2 109.1(4) . . ?
N4 B1 N2 109.1(4) 6_556 . ?
C1 N1 N2 106.2(5) . . ?
C1 N1 Mo1 131.9(4) . . ?
N2 N1 Mo1 121.9(4) . . ?
C3 N2 N1 109.4(5) . . ?
C3 N2 B1 130.7(5) . . ?
N1 N2 B1 119.9(5) . . ?
C4 N3 N4 106.7(4) . . ?
C4 N3 Mo1 131.8(3) . . ?
N4 N3 Mo1 121.5(3) . . ?
C6 N4 N3 108.9(4) . . ?
C6 N4 B1 131.1(4) . . ?
N3 N4 B1 120.0(4) . . ?
C18 N5 C18 180(3) . 5_655 ?
C18 N5 C7 58.4(8) . 2_655 ?
C18 N5 C7 121.6(8) 5_655 2_655 ?
C18 N5 C7 58.4(8) . 5_655 ?
C18 N5 C7 121.6(8) 5_655 5_655 ?
C7 N5 C7 100.6(9) 2_655 5_655 ?
C18 N5 C7 121.6(8) . . ?
C18 N5 C7 58.4(8) 5_655 . ?
C7 N5 C7 79.4(9) 2_655 . ?
C7 N5 C7 180.0(11) 5_655 . ?
C18 N5 C7 121.6(8) . 6 ?
C18 N5 C7 58.4(8) 5_655 6 ?
C7 N5 C7 180.0(11) 2_655 6 ?
C7 N5 C7 79.4(9) 5_655 6 ?
C7 N5 C7 100.6(9) . 6 ?
C18 N5 C9 70.7(18) . . ?
C18 N5 C9 109.3(18) 5_655 . ?
C7 N5 C9 99.9(7) 2_655 . ?
C7 N5 C9 99.9(7) 5_655 . ?
C7 N5 C9 80.1(7) . . ?
C7 N5 C9 80.1(7) 6 . ?
C18 N5 C9 109.3(18) . 5_655 ?
C18 N5 C9 70.7(18) 5_655 5_655 ?
C7 N5 C9 80.1(7) 2_655 5_655 ?
C7 N5 C9 80.1(7) 5_655 5_655 ?
C7 N5 C9 99.9(7) . 5_655 ?
C7 N5 C9 99.9(7) 6 5_655 ?
C9 N5 C9 180(2) . 5_655 ?
C11 N6 C11 68.5(12) 6 . ?
C11 N6 C11 180.0(10) 6 2_775 ?
C11 N6 C11 111.5(12) . 2_775 ?
C11 N6 C11 111.5(12) 6 5_775 ?
C11 N6 C11 180.0(10) . 5_775 ?
C11 N6 C11 68.5(12) 2_775 5_775 ?
C11 N6 C13 111.0(8) 6 2_775 ?
C11 N6 C13 68.4(7) . 2_775 ?
C11 N6 C13 69.0(8) 2_775 2_775 ?
C11 N6 C13 111.6(7) 5_775 2_775 ?
C11 N6 C13 68.4(7) 6 5_775 ?
C11 N6 C13 111.0(8) . 5_775 ?
C11 N6 C13 111.6(7) 2_775 5_775 ?
C11 N6 C13 69.0(8) 5_775 5_775 ?
C13 N6 C13 80.4(11) 2_775 5_775 ?
C11 N6 C13 69.0(8) 6 6 ?
C11 N6 C13 111.6(7) . 6 ?
C11 N6 C13 111.0(8) 2_775 6 ?
C11 N6 C13 68.4(7) 5_775 6 ?
C13 N6 C13 180.000(3) 2_775 6 ?
C13 N6 C13 99.6(11) 5_775 6 ?
C11 N6 C13 111.6(7) 6 . ?
C11 N6 C13 69.0(8) . . ?
C11 N6 C13 68.4(7) 2_775 . ?
C11 N6 C13 111.0(8) 5_775 . ?
C13 N6 C13 99.6(11) 2_775 . ?
C13 N6 C13 180.000(3) 5_775 . ?
C13 N6 C13 80.4(11) 6 . ?
N1 C1 C2 110.6(6) . . ?
C3 C2 C1 104.3(6) . . ?
N2 C3 C2 109.5(6) . . ?
N3 C4 C5 109.4(5) . . ?
C6 C5 C4 105.6(5) . . ?
N4 C6 C5 109.3(4) . . ?
C18 C7 C8 133.3(19) 5_655 . ?
C18 C7 N5 54.4(11) 5_655 . ?
C8 C7 N5 113.2(11) . . ?
C18 C7 C8 137.0(16) 5_655 2_655 ?
C8 C7 C8 23.7(10) . 2_655 ?
N5 C7 C8 96.6(9) . 2_655 ?
C18 C7 C7 95.2(11) 5_655 2_655 ?
C8 C7 C7 63.6(8) . 2_655 ?
N5 C7 C7 50.3(5) . 2_655 ?
C8 C7 C7 46.8(7) 2_655 2_655 ?
C8 C8 C7 104(2) 2_655 . ?
C8 C8 C7 52.2(18) 2_655 2_655 ?
C7 C8 C7 69.5(9) . 2_655 ?
C10 C9 N5 114.8(17) . . ?
C10 C9 C18 69.6(17) . . ?
N5 C9 C18 45.2(13) . . ?
C9 C10 C18 68.1(14) . . ?
N6 C11 C12 114.9(8) . . ?
N6 C11 C11 55.8(6) . 6 ?
C12 C11 C11 59.1(5) . 6 ?
N6 C11 C13 60.1(7) . 2_775 ?
C12 C11 C13 129.2(12) . 2_775 ?
C11 C11 C13 97.4(6) 6 2_775 ?
C11 C12 C11 61.7(9) . 6 ?
N6 C13 C14 102.2(8) . . ?
N6 C13 C11 51.4(6) . 2_775 ?
C14 C13 C11 116.5(12) . 2_775 ?
C13 C14 C13 75.0(9) 6 . ?
C15 C16 O1 113.2(11) . . ?
N5 C18 C7 67.2(14) . 5_655 ?
N5 C18 C7 67.2(14) . 2_655 ?
C7 C18 C7 113(3) 5_655 2_655 ?
N5 C18 C9 64.2(15) . . ?
C7 C18 C9 100.8(13) 5_655 . ?
C7 C18 C9 100.8(13) 2_655 . ?
N5 C18 C10 106.5(18) . . ?
C7 C18 C10 119.3(15) 5_655 . ?
C7 C18 C10 119.3(15) 2_655 . ?
C9 C18 C10 42.3(14) . . ?
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
Mo1 N3 2.222(4) 6_556 ?
Mo1 N3 2.222(4) . ?
Mo1 N1 2.234(5) . ?
Mo1 S2 2.3584(15) . ?
Mo1 S1 2.3702(11) 6_556 ?
Mo1 S1 2.3702(11) . ?
Mo1 Fe2 2.6896(8) . ?
Mo1 Fe2 2.6896(8) 6_556 ?
Mo1 Fe1 2.7093(9) . ?
Fe1 S1 2.2342(12) 6_556 ?
Fe1 S1 2.2342(12) . ?
Fe1 S3 2.2397(16) . ?
Fe1 S3 2.3178(15) 5_756 ?
Fe1 Fe1 2.5954(15) 5_756 ?
Fe1 Fe2 2.7177(9) . ?
Fe1 Fe2 2.7176(9) 6_556 ?
Fe2 S1 2.2557(12) . ?
Fe2 S2 2.2613(13) . ?
Fe2 S3 2.3392(12) 5_756 ?
Fe2 Br1 2.3681(8) . ?
Fe2 Fe2 2.6487(13) 6_556 ?
S2 Fe2 2.2613(13) 6_556 ?
S3 Fe1 2.3178(15) 5_756 ?
S3 Fe2 2.3392(12) 2_755 ?
S3 Fe2 2.3392(12) 5_756 ?
O1 C16 1.471(12) 6 ?
O1 C16 1.471(12) . ?
B1 N4 1.533(6) . ?
B1 N4 1.533(6) 6_556 ?
B1 N2 1.543(9) . ?
N1 C1 1.334(8) . ?
N1 N2 1.346(6) . ?
N2 C3 1.332(8) . ?
N3 C4 1.331(6) . ?
N3 N4 1.367(5) . ?
N4 C6 1.334(6) . ?
N5 C18 1.37(3) . ?
N5 C18 1.37(3) 5_655 ?
N5 C7 1.553(11) 2_655 ?
N5 C7 1.553(11) 5_655 ?
N5 C7 1.553(11) . ?
N5 C7 1.553(11) 6 ?
N5 C9 1.74(3) . ?
N5 C9 1.74(3) 5_655 ?
N6 C11 1.462(13) 6 ?
N6 C11 1.462(13) . ?
N6 C11 1.462(13) 2_775 ?
N6 C11 1.462(13) 5_775 ?
N6 C13 1.622(12) 2_775 ?
N6 C13 1.622(12) 5_775 ?
N6 C13 1.622(12) 6 ?
N6 C13 1.622(12) . ?
C1 C2 1.380(9) . ?
C2 C3 1.357(10) . ?
C4 C5 1.392(8) . ?
C5 C6 1.345(8) . ?
C7 C18 1.44(3) 5_655 ?
C7 C8 1.54(2) . ?
C7 C8 1.90(2) 2_655 ?
C7 C7 1.98(2) 2_655 ?
C8 C8 0.79(3) 2_655 ?
C8 C7 1.90(2) 2_655 ?
C9 C10 1.32(3) . ?
C9 C18 1.82(4) . ?
C10 C18 1.84(4) . ?
C11 C12 1.603(17) . ?
C11 C11 1.64(2) 6 ?
C11 C13 1.739(18) 2_775 ?
C12 C11 1.603(17) 6 ?
C13 C14 1.718(18) . ?
C13 C11 1.739(18) 2_775 ?
C14 C13 1.718(18) 6 ?
C15 C16 1.392(14) . ?
C18 C7 1.44(3) 5_655 ?
C18 C7 1.44(3) 2_655 ?
