#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331880.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_4331880
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         'C43 H83.5 B2 F2 Fe6 Mo2 N15.5 O9'
_chemical_formula_sum            'C43 H83.5 B2 F2 Fe6 Mo2 N15.5 O9'
_chemical_formula_weight         1708.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 109.696(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.902(2)
_cell_length_b                   17.331(3)
_cell_length_c                   16.724(3)
_cell_measurement_reflns_used    21212
_cell_measurement_temperature    193(2)
_cell_volume                     3793.7(11)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21212
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  0.8745
_exptl_absorpt_correction_T_min  0.8071
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1597
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.316
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.164
_refine_ls_extinction_coef       0.00012(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         6928
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.198
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1110P)²+15.6532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1752
_refine_ls_wR_factor_ref         0.1988
_reflns_number_gt                5228
_reflns_number_total             6928
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051770ksup1.cif
_cod_data_source_block           (Et4N)3(16)(MeCN)0.5(H2O)
_cod_original_cell_volume        3793.6(11)
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               4331880
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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 0.98484(6) 0.2500 0.40597(5) 0.0305(2) Uani 1 2 d S . .
Mo2 Mo 0.42325(6) 0.2500 0.14285(5) 0.0296(2) Uani 1 2 d S . .
Fe1 Fe 0.80950(8) 0.32762(6) 0.32001(6) 0.0334(3) Uani 1 1 d . . .
Fe2 Fe 0.91254(10) 0.2500 0.23403(8) 0.0306(3) Uani 1 2 d S . .
Fe3 Fe 0.60167(8) 0.32705(6) 0.22412(6) 0.0326(3) Uani 1 1 d . . .
Fe4 Fe 0.57739(10) 0.2500 0.07767(8) 0.0312(3) Uani 1 2 d S . .
S1 S 0.8285(2) 0.2500 0.43313(16) 0.0381(6) Uani 1 2 d S . .
S2 S 0.96539(14) 0.35808(11) 0.31341(11) 0.0358(4) Uani 1 1 d . . .
S3 S 0.5193(2) 0.2500 0.29017(15) 0.0355(6) Uani 1 2 d S . .
S4 S 0.49288(13) 0.35805(11) 0.09327(11) 0.0345(4) Uani 1 1 d . . .
S5 S 0.69596(18) 0.42160(14) 0.30317(16) 0.0605(6) Uani 1 1 d . . .
S6 S 0.73143(18) 0.2500 0.19574(15) 0.0325(5) Uani 1 2 d S . .
F1 F 0.9373(5) 0.2500 0.1314(4) 0.0580(19) Uani 1 2 d S . .
F2 F 0.6203(6) 0.2500 -0.0180(4) 0.0568(18) Uani 1 2 d S . .
O1 O 0.7994(15) 0.2500 0.9732(12) 0.063(5) Uiso 0.50 2 d SP . .
N1 N 1.0432(5) 0.3328(4) 0.5141(4) 0.0403(15) Uani 1 1 d . . .
N2 N 1.1360(5) 0.3218(4) 0.5771(4) 0.0453(16) Uani 1 1 d . . .
N3 N 1.1512(7) 0.2500 0.4173(5) 0.038(2) Uani 1 2 d S . .
N4 N 1.2276(7) 0.2500 0.4943(6) 0.049(2) Uani 1 2 d S . .
N5 N 0.3157(5) 0.3345(4) 0.1710(4) 0.0394(14) Uani 1 1 d . . .
N6 N 0.2126(5) 0.3207(4) 0.1446(4) 0.0506(18) Uani 1 1 d . . .
N7 N 0.2971(7) 0.2500 0.0162(5) 0.041(2) Uani 1 2 d S . .
N8 N 0.1969(6) 0.2500 0.0098(6) 0.045(2) Uani 1 2 d S . .
N9 N 0.7838(5) 0.4820(4) 0.0536(4) 0.0482(17) Uani 1 1 d . . .
B1 B 1.2007(11) 0.2500 0.5773(9) 0.052(4) Uani 1 2 d S . .
B2 B 0.1667(10) 0.2500 0.0932(11) 0.058(4) Uani 1 2 d S . .
C1 C 1.0056(7) 0.3987(5) 0.5317(5) 0.051(2) Uani 1 1 d . . .
H1 H 0.9412 0.4197 0.4994 0.061 Uiso 1 1 calc R . .
C2 C 1.0741(8) 0.4326(5) 0.6043(5) 0.060(2) Uani 1 1 d . . .
H2 H 1.0670 0.4803 0.6296 0.072 Uiso 1 1 calc R . .
C3 C 1.1534(8) 0.3817(6) 0.6306(5) 0.060(3) Uani 1 1 d . . .
H3 H 1.2123 0.3880 0.6796 0.073 Uiso 1 1 calc R . .
C4 C 1.1949(9) 0.2500 0.3603(8) 0.049(3) Uani 1 2 d S . .
H4 H 1.1595 0.2500 0.3008 0.058 Uiso 1 2 calc SR . .
C5 C 1.3024(11) 0.2500 0.3982(10) 0.067(4) Uani 1 2 d S . .
H5 H 1.3523 0.2500 0.3710 0.081 Uiso 1 2 calc SR . .
C6 C 1.3170(9) 0.2500 0.4803(10) 0.066(4) Uani 1 2 d S . .
H6 H 1.3821 0.2500 0.5236 0.079 Uiso 1 2 calc SR . .
C7 C 0.3327(7) 0.3983(5) 0.2167(5) 0.0466(19) Uani 1 1 d . . .
H7 H 0.3975 0.4217 0.2432 0.056 Uiso 1 1 calc R . .
C8 C 0.2400(8) 0.4258(6) 0.2197(6) 0.062(3) Uani 1 1 d . . .
H8 H 0.2300 0.4708 0.2482 0.074 Uiso 1 1 calc R . .
C9 C 0.1673(8) 0.3765(6) 0.1744(6) 0.060(3) Uani 1 1 d . . .
H9 H 0.0962 0.3806 0.1652 0.072 Uiso 1 1 calc R . .
C10 C 0.2995(9) 0.2500 -0.0628(7) 0.045(3) Uani 1 2 d S . .
H10 H 0.3597 0.2500 -0.0777 0.054 Uiso 1 2 calc SR . .
C11 C 0.1986(9) 0.2500 -0.1206(8) 0.056(3) Uani 1 2 d S . .
H11 H 0.1774 0.2500 -0.1809 0.067 Uiso 1 2 calc SR . .
C12 C 0.1397(9) 0.2500 -0.0723(8) 0.058(3) Uani 1 2 d S . .
H12 H 0.0671 0.2500 -0.0933 0.070 Uiso 1 2 calc SR . .
C13 C 0.864(3) 0.4652(19) 0.143(2) 0.061(8) Uiso 0.30 1 d P A -2
C16S C 0.9445(8) 0.5347(8) 0.1687(7) 0.082(3) Uani 1 1 d . . .
C26S C 0.8606(9) 0.5464(9) 0.0751(9) 0.060(4) Uani 0.70 1 d P A -3
C18S C 0.837(3) 0.507(2) -0.008(2) 0.066(9) Uani 0.30 1 d P A -2
C21S C 0.8357(10) 0.4008(8) 0.0537(9) 0.061(4) Uani 0.70 1 d P A -3
C15S C 0.7283(9) 0.4726(8) 0.1174(8) 0.051(3) Uani 0.70 1 d P A -3
C23S C 0.706(2) 0.422(2) 0.031(2) 0.063(9) Uani 0.30 1 d P A -2
C24S C 0.724(2) 0.5658(19) 0.063(2) 0.064(9) Uani 0.30 1 d P A -2
C21 C 0.7102(9) 0.4991(8) -0.0350(8) 0.054(3) Uani 0.70 1 d P A -3
C22S C 0.6241(8) 0.4383(7) -0.0648(7) 0.077(3) Uani 1 1 d . . .
C25S C 0.6709(8) 0.5487(6) 0.1266(7) 0.066(3) Uani 1 1 d . . .
C19S C 0.892(3) 0.438(2) -0.023(2) 0.059(9) Uiso 0.30 1 d P A -2
C20S C 0.8985(14) 0.3974(13) -0.0040(12) 0.092(6) Uani 0.70 1 d P A -3
C6C C 0.2024(14) 0.4579(11) 0.4354(11) 0.052(4) Uiso 0.50 1 d PD B -1
C3C C 0.529(5) 0.412(4) 0.452(4) 0.21(2) Uiso 0.50 1 d PD . -2
N6B N 1.466(3) 0.315(2) 0.755(3) 0.095(13) Uiso 0.25 1 d PD . .
C4B C 1.472(3) 0.379(2) 0.715(3) 0.069(11) Uiso 0.25 1 d PD . .
C5C C 0.277(3) 0.483(2) 0.504(2) 0.151(14) Uiso 0.50 1 d PD B -1
C4C C 0.307(7) 0.575(4) 0.439(10) 0.76(13) Uiso 0.50 1 d PD B -3
C5B C 1.496(4) 0.438(3) 0.653(3) 0.092(15) Uiso 0.25 1 d PD . .
C7C C 0.367(5) 0.657(4) 0.485(4) 0.24(3) Uiso 0.50 1 d PD B -3
O2 O -0.0565(19) 0.2500 -0.3311(15) 0.091(7) Uiso 0.50 2 d SP . .
C11C C 0.446(8) 0.450(6) 0.478(9) 0.52(9) Uiso 0.50 1 d PD . -2
C10C C 0.473(4) 0.519(3) 0.589(3) 0.190(19) Uiso 0.50 1 d PD . .
N1C N 0.385(3) 0.515(3) 0.499(3) 0.205(17) Uiso 0.50 1 d PD . .
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 N1 79.8(3) . 4_565
N1 Mo1 N3 81.4(2) . .
N1 Mo1 N3 81.4(2) 4_565 .
N1 Mo1 S1 87.18(18) . .
N1 Mo1 S1 87.18(18) 4_565 .
N3 Mo1 S1 165.1(2) . .
N1 Mo1 S2 163.59(17) . 4_565
N1 Mo1 S2 87.25(17) 4_565 4_565
N3 Mo1 S2 86.74(14) . 4_565
S1 Mo1 S2 102.36(6) . 4_565
N1 Mo1 S2 87.25(17) . .
N1 Mo1 S2 163.59(17) 4_565 .
N3 Mo1 S2 86.74(14) . .
S1 Mo1 S2 102.36(6) . .
S2 Mo1 S2 103.41(9) 4_565 .
N1 Mo1 Fe2 139.71(16) . .
N1 Mo1 Fe2 139.71(16) 4_565 .
N3 Mo1 Fe2 95.3(2) . .
S1 Mo1 Fe2 99.66(7) . .
S2 Mo1 Fe2 52.47(5) 4_565 .
S2 Mo1 Fe2 52.47(5) . .
N1 Mo1 Fe1 139.29(17) . 4_565
N1 Mo1 Fe1 97.23(16) 4_565 4_565
N3 Mo1 Fe1 138.78(14) . 4_565
S1 Mo1 Fe1 52.13(5) . 4_565
S2 Mo1 Fe1 52.12(5) 4_565 4_565
S2 Mo1 Fe1 99.17(5) . 4_565
Fe2 Mo1 Fe1 59.66(4) . 4_565
N1 Mo1 Fe1 97.23(16) . .
N1 Mo1 Fe1 139.29(17) 4_565 .
N3 Mo1 Fe1 138.78(14) . .
S1 Mo1 Fe1 52.13(5) . .
S2 Mo1 Fe1 99.17(5) 4_565 .
S2 Mo1 Fe1 52.12(5) . .
Fe2 Mo1 Fe1 59.66(4) . .
Fe1 Mo1 Fe1 59.03(5) 4_565 .
N7 Mo2 N5 80.5(2) . 4_565
N7 Mo2 N5 80.5(2) . .
N5 Mo2 N5 81.1(3) 4_565 .
N7 Mo2 S3 164.8(2) . .
N5 Mo2 S3 87.94(17) 4_565 .
N5 Mo2 S3 87.94(17) . .
N7 Mo2 S4 87.22(15) . .
N5 Mo2 S4 163.74(17) 4_565 .
N5 Mo2 S4 86.45(17) . .
S3 Mo2 S4 102.05(6) . .
N7 Mo2 S4 87.22(15) . 4_565
N5 Mo2 S4 86.45(17) 4_565 4_565
N5 Mo2 S4 163.74(17) . 4_565
S3 Mo2 S4 102.05(6) . 4_565
S4 Mo2 S4 103.68(9) . 4_565
N7 Mo2 Fe4 95.3(2) . .
N5 Mo2 Fe4 138.93(16) 4_565 .
N5 Mo2 Fe4 138.93(16) . .
S3 Mo2 Fe4 99.95(7) . .
S4 Mo2 Fe4 52.49(5) . .
S4 Mo2 Fe4 52.49(5) 4_565 .
N7 Mo2 Fe3 139.04(16) . .
N5 Mo2 Fe3 140.04(16) 4_565 .
N5 Mo2 Fe3 97.65(17) . .
S3 Mo2 Fe3 52.17(5) . .
S4 Mo2 Fe3 51.93(5) . .
S4 Mo2 Fe3 98.61(5) 4_565 .
Fe4 Mo2 Fe3 59.58(4) . .
N7 Mo2 Fe3 139.04(16) . 4_565
N5 Mo2 Fe3 97.65(16) 4_565 4_565
N5 Mo2 Fe3 140.04(16) . 4_565
S3 Mo2 Fe3 52.17(5) . 4_565
S4 Mo2 Fe3 98.61(5) . 4_565
S4 Mo2 Fe3 51.93(5) 4_565 4_565
Fe4 Mo2 Fe3 59.58(4) . 4_565
Fe3 Mo2 Fe3 58.32(5) . 4_565
S5 Fe1 S1 114.84(10) . .
S5 Fe1 S2 118.24(9) . .
S1 Fe1 S2 109.55(9) . .
S5 Fe1 S6 101.91(9) . .
S1 Fe1 S6 106.35(7) . .
S2 Fe1 S6 104.37(8) . .
S5 Fe1 Fe1 137.23(7) . 4_565
S1 Fe1 Fe1 53.53(5) . 4_565
S2 Fe1 Fe1 103.45(5) . 4_565
S6 Fe1 Fe1 56.00(4) . 4_565
S5 Fe1 Fe2 141.17(9) . .
S1 Fe1 Fe2 102.43(7) . .
S2 Fe1 Fe2 53.44(6) . .
S6 Fe1 Fe2 55.12(7) . .
Fe1 Fe1 Fe2 60.18(3) 4_565 .
S5 Fe1 Mo1 154.03(8) . .
S1 Fe1 Mo1 55.60(7) . .
S2 Fe1 Mo1 56.12(5) . .
S6 Fe1 Mo1 104.01(6) . .
Fe1 Fe1 Mo1 60.49(2) 4_565 .
Fe2 Fe1 Mo1 59.75(4) . .
S5 Fe1 Fe3 51.37(7) . .
S1 Fe1 Fe3 106.54(8) . .
S2 Fe1 Fe3 142.49(7) . .
S6 Fe1 Fe3 54.80(6) . .
Fe1 Fe1 Fe3 89.80(3) 4_565 .
Fe2 Fe1 Fe3 108.89(5) . .
Mo1 Fe1 Fe3 150.22(5) . .
F1 Fe2 S2 114.55(11) . .
F1 Fe2 S2 114.55(11) . 4_565
S2 Fe2 S2 111.21(10) . 4_565
F1 Fe2 S6 105.0(2) . .
S2 Fe2 S6 105.18(7) . .
S2 Fe2 S6 105.18(7) 4_565 .
F1 Fe2 Fe1 141.81(14) . 4_565
S2 Fe2 Fe1 102.97(7) . 4_565
S2 Fe2 Fe1 53.40(6) 4_565 4_565
S6 Fe2 Fe1 56.03(6) . 4_565
F1 Fe2 Fe1 141.81(14) . .
S2 Fe2 Fe1 53.40(6) . .
S2 Fe2 Fe1 102.97(7) 4_565 .
S6 Fe2 Fe1 56.03(6) . .
Fe1 Fe2 Fe1 59.64(5) 4_565 .
F1 Fe2 Mo1 149.5(2) . .
S2 Fe2 Mo1 56.48(5) . .
S2 Fe2 Mo1 56.48(5) 4_565 .
S6 Fe2 Mo1 105.44(8) . .
Fe1 Fe2 Mo1 60.59(4) 4_565 .
Fe1 Fe2 Mo1 60.59(4) . .
S5 Fe3 S4 117.74(9) . .
S5 Fe3 S3 115.77(10) . .
S4 Fe3 S3 109.10(9) . .
S5 Fe3 S6 101.17(9) . .
S4 Fe3 S6 103.94(8) . .
S3 Fe3 S6 107.60(7) . .
S5 Fe3 Fe3 137.23(7) . 4_565
S4 Fe3 Fe3 103.72(5) . 4_565
S3 Fe3 Fe3 54.02(4) . 4_565
S6 Fe3 Fe3 56.46(4) . 4_565
S5 Fe3 Fe4 140.05(9) . .
S4 Fe3 Fe4 53.45(6) . .
S3 Fe3 Fe4 102.72(6) . .
S6 Fe3 Fe4 54.82(6) . .
Fe3 Fe3 Fe4 60.47(3) 4_565 .
S5 Fe3 Mo2 154.70(8) . .
S4 Fe3 Mo2 55.85(5) . .
S3 Fe3 Mo2 55.59(7) . .
S6 Fe3 Mo2 104.13(6) . .
Fe3 Fe3 Mo2 60.84(2) 4_565 .
Fe4 Fe3 Mo2 59.69(4) . .
S5 Fe3 Fe1 50.94(7) . .
S4 Fe3 Fe1 141.13(7) . .
S3 Fe3 Fe1 108.42(8) . .
S6 Fe3 Fe1 54.43(6) . .
Fe3 Fe3 Fe1 90.20(3) 4_565 .
Fe4 Fe3 Fe1 108.09(5) . .
Mo2 Fe3 Fe1 151.04(5) . .
F2 Fe4 S4 114.89(11) . 4_565
F2 Fe4 S4 114.89(11) . .
S4 Fe4 S4 111.02(11) 4_565 .
F2 Fe4 S6 104.5(2) . .
S4 Fe4 S6 105.12(7) 4_565 .
S4 Fe4 S6 105.12(7) . .
F2 Fe4 Fe3 142.02(14) . .
S4 Fe4 Fe3 102.36(7) 4_565 .
S4 Fe4 Fe3 53.24(5) . .
S6 Fe4 Fe3 56.31(6) . .
F2 Fe4 Fe3 142.02(14) . 4_565
S4 Fe4 Fe3 53.24(5) 4_565 4_565
S4 Fe4 Fe3 102.36(7) . 4_565
S6 Fe4 Fe3 56.31(6) . 4_565
Fe3 Fe4 Fe3 59.06(5) . 4_565
F2 Fe4 Mo2 149.2(2) . .
S4 Fe4 Mo2 56.26(5) 4_565 .
S4 Fe4 Mo2 56.26(5) . .
S6 Fe4 Mo2 106.21(8) . .
Fe3 Fe4 Mo2 60.73(4) . .
Fe3 Fe4 Mo2 60.73(4) 4_565 .
Fe1 S1 Fe1 72.94(9) 4_565 .
Fe1 S1 Mo1 72.27(8) 4_565 .
Fe1 S1 Mo1 72.27(8) . .
Fe1 S2 Fe2 73.16(7) . .
Fe1 S2 Mo1 71.77(6) . .
Fe2 S2 Mo1 71.05(6) . .
Fe3 S3 Fe3 71.96(9) 4_565 .
Fe3 S3 Mo2 72.24(7) 4_565 .
Fe3 S3 Mo2 72.24(7) . .
Fe3 S4 Fe4 73.31(7) . .
Fe3 S4 Mo2 72.22(6) . .
Fe4 S4 Mo2 71.25(6) . .
Fe1 S5 Fe3 77.70(9) . .
Fe4 S6 Fe2 143.12(12) . .
Fe4 S6 Fe1 137.44(8) . .
Fe2 S6 Fe1 68.85(7) . .
Fe4 S6 Fe1 137.44(8) . 4_565
Fe2 S6 Fe1 68.85(7) . 4_565
Fe1 S6 Fe1 68.00(8) . 4_565
Fe4 S6 Fe3 68.87(7) . 4_565
Fe2 S6 Fe3 137.67(7) . 4_565
Fe1 S6 Fe3 106.78(10) . 4_565
Fe1 S6 Fe3 70.77(6) 4_565 4_565
Fe4 S6 Fe3 68.87(7) . .
Fe2 S6 Fe3 137.67(7) . .
Fe1 S6 Fe3 70.77(6) . .
Fe1 S6 Fe3 106.78(10) 4_565 .
Fe3 S6 Fe3 67.09(8) 4_565 .
C1 N1 N2 106.6(6) . .
C1 N1 Mo1 131.9(5) . .
N2 N1 Mo1 121.4(5) . .
C3 N2 N1 108.4(7) . .
C3 N2 B1 130.8(8) . .
N1 N2 B1 120.8(7) . .
C4 N3 N4 106.7(9) . .
C4 N3 Mo1 131.4(8) . .
N4 N3 Mo1 121.9(7) . .
C6 N4 N3 107.9(10) . .
C6 N4 B1 132.3(11) . .
N3 N4 B1 119.9(9) . .
C7 N5 N6 107.3(6) . .
C7 N5 Mo2 131.6(6) . .
N6 N5 Mo2 121.0(5) . .
C9 N6 N5 109.0(8) . .
C9 N6 B2 129.6(8) . .
N5 N6 B2 121.3(7) . .
C10 N7 N8 106.8(9) . .
C10 N7 Mo2 131.4(8) . .
N8 N7 Mo2 121.8(7) . .
C12 N8 N7 108.7(10) . .
C12 N8 B2 131.4(10) . .
N7 N8 B2 119.8(9) . .
C23S N9 C26S 177.6(15) . .
C23S N9 C15S 66.0(15) . .
C26S N9 C15S 113.6(9) . .
C23S N9 C21 72.1(14) . .
C26S N9 C21 106.2(8) . .
C15S N9 C21 111.7(8) . .
C23S N9 C18S 121(2) . .
C26S N9 C18S 58.5(16) . .
C15S N9 C18S 169.4(16) . .
C21 N9 C18S 66.7(14) . .
C23S N9 C13 109.9(18) . .
C26S N9 C13 71.9(14) . .
C15S N9 C13 71.2(13) . .
C21 N9 C13 177.0(14) . .
C18S N9 C13 110.3(18) . .
C23S N9 C21S 70.3(15) . .
C26S N9 C21S 112.0(9) . .
C15S N9 C21S 104.1(7) . .
C21 N9 C21S 109.4(9) . .
C18S N9 C21S 86.1(14) . .
C13 N9 C21S 69.7(13) . .
C23S N9 C24S 106.8(18) . .
C26S N9 C24S 71.1(14) . .
C15S N9 C24S 69.6(13) . .
C21 N9 C24S 74.4(12) . .
C18S N9 C24S 100.2(18) . .
C13 N9 C24S 106.7(16) . .
C21S N9 C24S 173.6(13) . .
N2 B1 N2 108.3(10) 4_565 .
N2 B1 N4 108.4(7) 4_565 .
N2 B1 N4 108.4(7) . .
N6 B2 N6 108.6(11) . 4_565
N6 B2 N8 108.3(7) . .
N6 B2 N8 108.3(7) 4_565 .
N1 C1 C2 110.6(8) . .
C3 C2 C1 104.4(8) . .
N2 C3 C2 110.0(8) . .
N3 C4 C5 111.0(11) . .
C6 C5 C4 103.6(12) . .
C5 C6 N4 110.9(12) . .
N5 C7 C8 108.7(9) . .
C9 C8 C7 107.1(8) . .
N6 C9 C8 108.0(8) . .
N7 C10 C11 109.2(11) . .
C12 C11 C10 104.9(11) . .
C11 C12 N8 110.4(11) . .
N9 C13 C16S 109(2) . .
C13 C16S C26S 67.9(13) . .
N9 C26S C16S 111.1(10) . .
C19S C18S N9 106(2) . .
C20S C21S N9 113.5(11) . .
N9 C15S C25S 111.8(8) . .
N9 C23S C22S 109.4(19) . .
C25S C24S N9 105.3(19) . .
N9 C21 C22S 112.0(9) . .
C21 C22S C23S 66.5(12) . .
C24S C25S C15S 73.3(13) . .
C10C C3C C11C 84(7) 3_666 .
C10C C3C N1C 60(3) 3_666 3_666
C11C C3C N1C 91(6) . 3_666
N6B C4B C5B 162(4) . .
C6C C5C N1C 122(3) . .
N1C C4C C7C 98(6) . .
C4B C5B C10C 154(4) . 1_655
C3C C11C N1C 158(10) . .
C3C C11C C10C 45(4) . 3_666
N1C C11C C10C 114(8) . 3_666
C3C C10C N1C 72(4) 3_666 .
C3C C10C C5B 170(5) 3_666 1_455
N1C C10C C5B 118(4) . 1_455
C3C C10C C11C 51(4) 3_666 3_666
N1C C10C C11C 83(5) . 3_666
C5B C10C C11C 124(5) 1_455 3_666
C11C N1C C10C 87(6) . .
C11C N1C C5C 111(6) . .
C10C N1C C5C 113(4) . .
C11C N1C C4C 131(9) . .
C10C N1C C4C 135(6) . .
C5C N1C C4C 79(6) . .
C11C N1C C3C 107(6) . 3_666
C10C N1C C3C 48(3) . 3_666
C5C N1C C3C 136(4) . 3_666
C4C N1C C3C 92(5) . 3_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 2.236(6) .
Mo1 N1 2.236(6) 4_565
Mo1 N3 2.256(9) .
Mo1 S1 2.365(3) .
Mo1 S2 2.3866(19) 4_565
Mo1 S2 2.3866(19) .
Mo1 Fe2 2.7075(16) .
Mo1 Fe1 2.7305(13) 4_565
Mo1 Fe1 2.7305(13) .
Mo2 N7 2.249(9) .
Mo2 N5 2.253(6) 4_565
Mo2 N5 2.253(6) .
Mo2 S3 2.374(3) .
Mo2 S4 2.3817(19) .
Mo2 S4 2.3817(19) 4_565
Mo2 Fe4 2.7120(16) .
Mo2 Fe3 2.7404(13) .
Mo2 Fe3 2.7404(13) 4_565
Fe1 S5 2.219(3) .
Fe1 S1 2.263(2) .
Fe1 S2 2.269(2) .
Fe1 S6 2.406(2) .
Fe1 Fe1 2.690(2) 4_565
Fe1 Fe2 2.7052(16) .
Fe1 Fe3 2.7922(15) .
Fe2 F1 1.860(6) .
Fe2 S2 2.270(2) .
Fe2 S2 2.2701(19) 4_565
Fe2 S6 2.380(3) .
Fe2 Fe1 2.7052(16) 4_565
Fe3 S5 2.232(3) .
Fe3 S4 2.266(2) .
Fe3 S3 2.273(2) .
Fe3 S6 2.416(2) .
Fe3 Fe3 2.671(2) 4_565
Fe3 Fe4 2.7090(16) .
Fe4 F2 1.887(6) .
Fe4 S4 2.272(2) 4_565
Fe4 S4 2.272(2) .
Fe4 S6 2.374(3) .
Fe4 Fe3 2.7090(16) 4_565
S1 Fe1 2.263(2) 4_565
S3 Fe3 2.273(2) 4_565
S6 Fe1 2.406(2) 4_565
S6 Fe3 2.416(2) 4_565
N1 C1 1.329(11) .
N1 N2 1.377(9) .
N2 C3 1.339(11) .
N2 B1 1.534(11) .
N3 C4 1.291(14) .
N3 N4 1.365(12) .
N4 C6 1.340(16) .
N4 B1 1.556(18) .
N5 C7 1.320(10) .
N5 N6 1.371(9) .
N6 C9 1.339(11) .
N6 B2 1.509(12) .
N7 C10 1.332(14) .
N7 N8 1.361(12) .
N8 C12 1.335(15) .
N8 B2 1.586(18) .
N9 C23S 1.46(3) .
N9 C26S 1.502(15) .
N9 C15S 1.521(13) .
N9 C21 1.520(13) .
N9 C18S 1.52(3) .
N9 C13 1.56(3) .
N9 C21S 1.581(14) .
N9 C24S 1.71(3) .
B1 N2 1.534(11) 4_565
B2 N6 1.509(12) 4_565
C1 C2 1.394(12) .
C2 C3 1.363(14) .
C4 C5 1.413(18) .
C5 C6 1.32(2) .
C7 C8 1.390(12) .
C8 C9 1.345(14) .
C10 C11 1.411(16) .
C11 C12 1.330(19) .
C13 C16S 1.60(3) .
C16S C26S 1.620(16) .
C18S C19S 1.49(5) .
C21S C20S 1.505(19) .
C15S C25S 1.576(16) .
C23S C22S 1.65(3) .
C24S C25S 1.52(4) .
C21 C22S 1.546(17) .
C6C C5C 1.34(3) .
C3C C10C 1.37(7) 3_666
C3C C11C 1.50(5) .
C3C N1C 1.75(7) 3_666
N6B C4B 1.33(4) .
C4B C5B 1.56(4) .
C5C N1C 1.62(4) .
C4C N1C 1.59(6) .
C4C C7C 1.69(6) .
C5B C10C 1.73(7) 1_655
C11C N1C 1.52(5) .
C11C C10C 1.92(13) 3_666
C10C C3C 1.37(7) 3_666
C10C N1C 1.60(4) .
C10C C5B 1.73(7) 1_455
C10C C11C 1.92(13) 3_666
N1C C3C 1.75(7) 3_666
