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#$Date: 2016-03-22 10:39:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178879 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110855.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_4110855
loop_
_publ_author_name
'Curtis P. Berlinguette'
'R. H. Holm'
_publ_contact_author_address
;
      Department of Chemistry and Chemical Biology
      Harvard University
      12 Oxford Street
      Cambridge, MA 02138
      USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '617 496-9289'
_publ_contact_author_name        'Richard H. Holm'
_publ_contact_author_phone       '617 495-0853'
_publ_section_title
;
 Edge-Bridged Mo2Fe6S8 to PN-Type Mo2Fe6S9 Cluster Conversion: Structural
 Fate of the Attacking Sulfide/Selenide Nucleophile
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11993
_journal_page_last               12000
_journal_paper_doi               10.1021/ja063604x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         C53H98.5B2Fe6Mo2N20.5S8Se3
_chemical_formula_sum            'C53 H98.5 B2 Fe6 Mo2 N20.5 S8 Se3'
_chemical_formula_weight         2064.9
_chemical_name_common            (Et4N)[5].5.5MeCN
_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                 116.20(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.18(3)
_cell_length_b                   17.74(2)
_cell_length_c                   18.243(19)
_cell_measurement_reflns_used    22767
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      23.509
_cell_measurement_theta_min      2.703
_cell_volume                     4698(12)
_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 0.999
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22759
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    2.536
_exptl_absorpt_correction_T_max  0.8229
_exptl_absorpt_correction_T_min  0.4458
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       plate
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00013(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         5124
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          1.132
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0808P)²+41.0939P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1686
_reflns_number_gt                3923
_reflns_number_total             5124
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063604xsi20060523_110500_2.cif
_cod_data_source_block           compound5
_cod_original_cell_volume        4700(11)
_cod_database_code               4110855
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 0.30276(9) 0.7500 0.48552(7) 0.0302(4) Uani 1 2 d S . .
Mo2 Mo 0.11058(9) 0.7500 0.03637(8) 0.0532(5) Uani 1 2 d S . .
Se1 Se 0.17743(12) 0.57133(10) 0.25891(10) 0.0482(8) Uani 0.497(8) 1 d P . -8
Se2 Se 0.55661(13) 0.7500 0.41137(14) 0.0782(7) Uani 1 2 d S . .
Se3 Se 0.44569(16) 0.72177(13) 0.15120(17) 0.0588(8) Uani 0.50 1 d P . .
Fe1 Fe 0.24723(10) 0.67234(8) 0.34346(8) 0.0347(4) Uani 1 1 d . . .
Fe2 Fe 0.40708(14) 0.7500 0.40559(12) 0.0311(5) Uani 1 2 d S . .
Fe3 Fe 0.17804(10) 0.67191(9) 0.17873(8) 0.0382(4) Uani 1 1 d . . .
Fe4 Fe 0.29158(15) 0.7500 0.13443(13) 0.0556(7) Uani 1 2 d S . .
S1 S 0.37420(19) 0.64463(15) 0.45702(15) 0.0376(7) Uani 1 1 d . . .
S2 S 0.1566(3) 0.7500 0.3746(2) 0.0425(10) Uani 1 2 d S . .
S3 S 0.0560(3) 0.7500 0.1357(2) 0.0394(10) Uani 1 2 d S . .
S4 S 0.2113(2) 0.6448(2) 0.07461(18) 0.0636(10) Uani 1 1 d . . .
S5 S 0.3017(2) 0.7500 0.2671(2) 0.0326(9) Uani 1 2 d S . .
S6 S 0.17743(12) 0.57133(10) 0.25891(10) 0.0482(8) Uani 0.503(8) 1 d P . -9
N1 N 0.2497(7) 0.6680(5) 0.5476(5) 0.049(2) Uani 1 1 d . . .
N2 N 0.2594(6) 0.6796(5) 0.6248(5) 0.047(2) Uani 1 1 d . . .
N3 N 0.4190(9) 0.7500 0.6104(7) 0.036(3) Uani 1 2 d S . .
N4 N 0.4056(9) 0.7500 0.6790(7) 0.040(3) Uani 1 2 d S . .
N5 N 0.0008(12) 0.6820(12) -0.0383(11) 0.029(6) Uiso 0.50 1 d P . -2
N6 N -0.0572(14) 0.6987(14) -0.1203(13) 0.048(6) Uiso 0.50 1 d P . -2
N7 N -0.0030(16) 0.6498(19) -0.0271(13) 0.043(7) Uiso 0.50 1 d P . -1
N8 N -0.0634(16) 0.6598(15) -0.1100(14) 0.050(6) Uiso 0.50 1 d P . -1
N9 N 0.1224(10) 0.7269(8) -0.0814(9) 0.039(5) Uiso 0.50 1 d P . .
N10 N 0.0455(12) 0.7203(9) -0.1542(11) 0.054(5) Uiso 0.50 1 d P . .
C1 C 0.213(3) 0.627(3) 0.641(3) 0.074(12) Uani 0.75 1 d P . -2
H1 H 0.2174 0.6167 0.6939 0.089 Uiso 0.75 1 calc PR . -2
C2 C 0.194(2) 0.568(2) 0.586(2) 0.061(9) Uani 0.75 1 d P . -1
H2 H 0.1579 0.5245 0.5825 0.073 Uiso 0.75 1 calc PR . -1
C3 C 0.2150(15) 0.5977(13) 0.5242(13) 0.059(6) Uani 0.75 1 d P . -1
H3 H 0.2064 0.5728 0.4752 0.071 Uiso 0.75 1 calc PR . -1
C4 C 0.4863(13) 0.7500 0.7448(10) 0.053(5) Uani 1 2 d S . .
H4 H 0.4959 0.7500 0.8000 0.064 Uiso 1 2 calc SR . .
C5 C 0.5541(13) 0.7500 0.7177(11) 0.073(6) Uani 1 2 d S . .
H5 H 0.6190 0.7500 0.7497 0.088 Uiso 1 2 calc SR . .
C6 C 0.5069(13) 0.7500 0.6356(10) 0.068(6) Uani 1 2 d S . .
H6 H 0.5355 0.7500 0.5999 0.082 Uiso 1 2 calc SR . .
C8 C 0.357(3) 0.561(3) 0.968(3) 0.058(13) Uiso 0.25 1 d P A -4
H8A H 0.3555 0.5866 1.0157 0.086 Uiso 0.25 1 calc PR A -4
H8B H 0.4006 0.5192 0.9874 0.086 Uiso 0.25 1 calc PR A -4
H8C H 0.2951 0.5416 0.9331 0.086 Uiso 0.25 1 calc PR A -4
C10 C -0.0302(18) 0.5912(17) -0.0005(19) 0.043(8) Uani 0.50 1 d P . -1
H10 H -0.0025 0.5738 0.0544 0.052 Uiso 0.50 1 calc PR . -1
C11 C 0.076(2) 0.7134(13) -0.2148(13) 0.062(8) Uani 0.50 1 d P . .
C12 C 0.1988(16) 0.7255(10) -0.0942(13) 0.048(7) Uani 0.50 1 d P . .
C14 C 0.7208(17) 0.7500 0.9520(14) 0.019(6) Uiso 0.50 2 d SP . .
C21 C 0.172(2) 0.7154(15) -0.1759(18) 0.072(8) Uani 0.50 1 d P . .
C32 C -0.091(3) 0.580(2) -0.094(2) 0.058(12) Uiso 0.50 1 d P . -2
H32 H -0.1146 0.5300 -0.0987 0.069 Uiso 0.50 1 calc PR . -2
C35 C -0.1045(18) 0.5585(15) -0.0630(16) 0.049(7) Uani 0.50 1 d P . -1
H35 H -0.1377 0.5148 -0.0615 0.059 Uiso 0.50 1 calc PR . -1
C37 C -0.1182(19) 0.6006(17) -0.1231(19) 0.038(8) Uiso 0.50 1 d P . -1
H37 H -0.1661 0.5902 -0.1759 0.046 Uiso 0.50 1 calc PR . -1
C38 C 0.183(3) 0.619(3) 0.515(3) 0.012(14) Uiso 0.25 1 d P . -2
H38 H 0.1559 0.6063 0.4589 0.015 Uiso 0.25 1 calc PR . -2
C41 C -0.025(2) 0.612(2) -0.027(2) 0.039(10) Uiso 0.50 1 d P . -2
H41 H 0.0026 0.5870 0.0247 0.046 Uiso 0.50 1 calc PR . -2
C42 C 0.155(6) 0.588(7) 0.569(6) 0.05(3) Uani 0.25 1 d P . -2
H42 H 0.1096 0.5505 0.5611 0.062 Uiso 0.25 1 calc PR . -2
C45 C -0.1165(18) 0.6356(16) -0.1540(16) 0.049(7) Uiso 0.50 1 d P . -2
C49 C 0.236(6) 0.614(5) 0.652(7) 0.015(17) Uiso 0.25 1 d P . -1
H49 H 0.2470 0.6036 0.7063 0.018 Uiso 0.25 1 calc PR . -1
B1 B 0.3089(12) 0.7500 0.6724(11) 0.043(5) Uani 1 2 d S . .
H1A H 0.3109 0.7500 0.7280 0.052 Uiso 1 2 calc SR . .
B16 B -0.0496(16) 0.7251(13) -0.1594(16) 0.043(7) Uiso 0.50 1 d P . .
C1Y C 0.978(4) 0.688(3) 0.494(3) 0.064(14) Uiso 0.25 1 d P B -12
N1A N 0.1067(11) 0.4523(10) 0.7860(12) 0.047(5) Uani 0.50 1 d P . .
C2A C 0.2057(17) 0.4479(16) 0.8273(15) 0.068(7) Uiso 0.50 1 d P C -5
H2A1 H 0.2312 0.4920 0.8109 0.082 Uiso 0.50 1 calc PR C -5
H2A2 H 0.2252 0.4022 0.8081 0.082 Uiso 0.50 1 calc PR C -5
C3A C 0.250(2) 0.446(2) 0.924(2) 0.099(11) Uani 0.50 1 d P C -5
H3A1 H 0.3034 0.4117 0.9445 0.149 Uiso 0.50 1 calc PR C -5
H3A2 H 0.2043 0.4270 0.9412 0.149 Uiso 0.50 1 calc PR C -5
H3A3 H 0.2697 0.4963 0.9456 0.149 Uiso 0.50 1 calc PR C -5
C4A C 0.065(2) 0.5112(15) 0.8222(17) 0.066(8) Uani 0.50 1 d P C -4
H4A1 H 0.0803 0.4968 0.8791 0.079 Uiso 0.50 1 calc PR C -4
H4A2 H -0.0026 0.5105 0.7905 0.079 Uiso 0.50 1 calc PR C -4
C5A C 0.100(2) 0.5919(16) 0.822(2) 0.094(11) Uani 0.50 1 d P C -4
H5A1 H 0.0689 0.6129 0.7665 0.141 Uiso 0.50 1 calc PR C -4
H5A2 H 0.1669 0.5907 0.8386 0.141 Uiso 0.50 1 calc PR C -4
H5A3 H 0.0878 0.6234 0.8597 0.141 Uiso 0.50 1 calc PR C -4
C6A C 0.0643(17) 0.3772(13) 0.7939(17) 0.059(7) Uani 0.50 1 d P C -1
H6A1 H 0.0850 0.3667 0.8526 0.071 Uiso 0.50 1 calc PR C -1
H6A2 H -0.0035 0.3831 0.7686 0.071 Uiso 0.50 1 calc PR C -1
C7A C 0.086(2) 0.3123(17) 0.757(2) 0.101(12) Uani 0.50 1 d P C -1
H7A1 H 0.1530 0.3039 0.7838 0.152 Uiso 0.50 1 calc PR C -1
H7A2 H 0.0659 0.3217 0.6988 0.152 Uiso 0.50 1 calc PR C -1
H7A3 H 0.0549 0.2677 0.7642 0.152 Uiso 0.50 1 calc PR C -1
C8A C 0.0878(15) 0.4636(13) 0.7031(14) 0.049(6) Uiso 0.50 1 d P C -3
H8A1 H 0.1065 0.5154 0.6966 0.059 Uiso 0.25 1 calc PR C -3
H8A2 H 0.1252 0.4280 0.6886 0.059 Uiso 0.25 1 calc PR C -3
C9A C -0.005(2) 0.454(3) 0.6496(17) 0.137(19) Uani 0.50 1 d P C -3
H9A1 H -0.0096 0.4298 0.5993 0.205 Uiso 0.25 1 calc PR C -3
H9A2 H -0.0355 0.5027 0.6365 0.205 Uiso 0.25 1 calc PR C -3
H9A3 H -0.0336 0.4213 0.6752 0.205 Uiso 0.25 1 calc PR C -3
N1B N 0.5163(8) 0.4994(7) 0.7134(6) 0.075(4) Uani 1 1 d . . .
C2B C 0.571(2) 0.4659(14) 0.6792(19) 0.057(8) Uani 0.50 1 d P D -2
H2B1 H 0.5362 0.4242 0.6422 0.068 Uiso 0.50 1 calc PR D -2
H2B2 H 0.6279 0.4450 0.7230 0.068 Uiso 0.50 1 calc PR D -2
C3B C 0.595(5) 0.527(2) 0.630(4) 0.17(3) Uani 0.50 1 d P D -2
H3B1 H 0.5429 0.5338 0.5766 0.254 Uiso 0.50 1 calc PR D -2
H3B2 H 0.6494 0.5111 0.6239 0.254 Uiso 0.50 1 calc PR D -2
H3B3 H 0.6082 0.5750 0.6604 0.254 Uiso 0.50 1 calc PR D -2
C4B C 0.506(2) 0.4392(15) 0.6546(17) 0.062(8) Uani 0.50 1 d P D -1
H4B1 H 0.4937 0.3910 0.6754 0.074 Uiso 0.50 1 calc PR D -1
H4B2 H 0.5644 0.4336 0.6501 0.074 Uiso 0.50 1 calc PR D -1
C5B C 0.429(3) 0.454(2) 0.570(3) 0.115(19) Uani 0.50 1 d P D -1
H5B1 H 0.3714 0.4315 0.5663 0.173 Uiso 0.50 1 calc PR D -1
H5B2 H 0.4442 0.4316 0.5289 0.173 Uiso 0.50 1 calc PR D -1
H5B3 H 0.4202 0.5085 0.5613 0.173 Uiso 0.50 1 calc PR D -1
C6B C 0.4225(17) 0.5257(15) 0.6510(17) 0.059(8) Uani 0.50 1 d P D -2
H6B1 H 0.4298 0.5755 0.6300 0.071 Uiso 0.50 1 calc PR D -2
H6B2 H 0.3828 0.5329 0.6790 0.071 Uiso 0.50 1 calc PR D -2
C7B C 0.373(3) 0.473(2) 0.578(2) 0.090(12) Uani 0.50 1 d P D -2
H7B1 H 0.3432 0.5033 0.5283 0.135 Uiso 0.50 1 calc PR D -2
H7B2 H 0.3264 0.4442 0.5867 0.135 Uiso 0.50 1 calc PR D -2
H7B3 H 0.4177 0.4389 0.5735 0.135 Uiso 0.50 1 calc PR D -2
C8B C 0.5381(18) 0.5797(13) 0.6671(15) 0.061(7) Uani 0.50 1 d P D -1
H8B1 H 0.4821 0.5928 0.6170 0.073 Uiso 0.50 1 calc PR D -1
H8B2 H 0.5540 0.6230 0.7050 0.073 Uiso 0.50 1 calc PR D -1
C9B C 0.613(3) 0.565(2) 0.647(2) 0.067(10) Uani 0.50 1 d P D -1
H9B1 H 0.6694 0.5565 0.6968 0.101 Uiso 0.50 1 calc PR D -1
H9B2 H 0.6208 0.6079 0.6169 0.101 Uiso 0.50 1 calc PR D -1
H9B3 H 0.5987 0.5196 0.6122 0.101 Uiso 0.50 1 calc PR D -1
C10B C 0.4428(15) 0.5293(13) 0.7210(18) 0.047(6) Uani 0.50 1 d P D -1
H10C H 0.3911 0.5392 0.6667 0.056 Uiso 0.50 1 calc PR D -1
H10D H 0.4599 0.5769 0.7524 0.056 Uiso 0.50 1 calc PR D -1
C11B C 0.416(2) 0.467(2) 0.768(3) 0.087(12) Uani 0.50 1 d P D -1
H11D H 0.4053 0.4195 0.7381 0.130 Uiso 0.50 1 calc PR D -1
H11E H 0.3604 0.4826 0.7720 0.130 Uiso 0.50 1 calc PR D -1
H11F H 0.4668 0.4611 0.8228 0.130 Uiso 0.50 1 calc PR D -1
C12B C 0.486(2) 0.4154(13) 0.7480(17) 0.068(8) Uani 0.50 1 d P D -2
H12A H 0.4599 0.3798 0.7015 0.082 Uiso 0.50 1 calc PR D -2
H12B H 0.5431 0.3923 0.7899 0.082 Uiso 0.50 1 calc PR D -2
C13B C 0.421(3) 0.4234(16) 0.782(3) 0.098(15) Uani 0.50 1 d P D -2
H13A H 0.4499 0.4503 0.8346 0.146 Uiso 0.50 1 calc PR D -2
H13B H 0.4009 0.3734 0.7913 0.146 Uiso 0.50 1 calc PR D -2
H13C H 0.3668 0.4520 0.7445 0.146 Uiso 0.50 1 calc PR D -2
C14B C 0.6111(17) 0.4914(16) 0.7876(17) 0.069(8) Uani 0.50 1 d P D -1
H14A H 0.6122 0.4404 0.8098 0.082 Uiso 0.50 1 calc PR D -1
H14B H 0.6568 0.4909 0.7651 0.082 Uiso 0.50 1 calc PR D -1
C15B C 0.6466(13) 0.5392(14) 0.8544(11) 0.129(8) Uani 1 1 d . . .
C16B C 0.555(3) 0.5447(16) 0.786(2) 0.094(11) Uani 0.50 1 d P D -2
H16A H 0.5501 0.5973 0.7666 0.113 Uiso 0.50 1 calc PR D -2
H16B H 0.5119 0.5401 0.8107 0.113 Uiso 0.50 1 calc PR D -2
N1S N 0.360(3) 0.601(2) 0.857(2) 0.044(9) Uiso 0.25 1 d PD E -5
N7S N 0.806(3) 0.660(2) 0.387(2) 0.055(10) Uiso 0.25 1 d PD F -13
N9S N 0.650(2) 0.7193(15) 0.9293(18) 0.033(8) Uiso 0.25 1 d P G -2
N10S N 0.192(3) 0.413(3) 0.936(2) 0.141(13) Uiso 0.50 1 d P H -7
N13S N 0.660(4) 0.7500 0.111(4) 0.12(2) Uiso 0.50 2 d SP . .
N18S N 0.416(3) 0.629(2) 0.892(2) 0.034(10) Uiso 0.25 1 d P A -4
C2S C 0.393(3) 0.594(3) 0.924(2) 0.032(13) Uiso 0.25 1 d PD E -5
C3S C 0.452(4) 0.664(3) 0.965(3) 0.085(18) Uiso 0.25 1 d PD E -5
H3S1 H 0.5172 0.6494 0.9918 0.128 Uiso 0.25 1 calc PR E -5
H3S2 H 0.4340 0.6838 1.0060 0.128 Uiso 0.25 1 calc PR E -5
H3S3 H 0.4425 0.7023 0.9238 0.128 Uiso 0.25 1 calc PR E -5
C5S C 0.726(3) 0.730(3) 0.326(2) 0.046(14) Uiso 0.25 1 d P F -13
C6S C 0.763(3) 0.708(2) 0.357(3) 0.034(11) Uiso 0.25 1 d PD F -13
C7S C 0.8114(18) 0.7500 0.9801(17) 0.032(7) Uiso 0.50 2 d SP G .
H7S1 H 0.8285 0.7207 0.9433 0.048 Uiso 0.25 1 calc PR . .
H7S2 H 0.8395 0.7273 1.0347 0.048 Uiso 0.25 1 calc PR . .
H7S3 H 0.8333 0.8019 0.9832 0.048 Uiso 0.25 1 calc PR . .
C8S C 0.076(2) 0.5188(19) 0.876(2) 0.083(10) Uiso 0.50 1 d P H -7
H8S1 H 0.0771 0.5396 0.8266 0.125 Uiso 0.50 1 calc PR H -7
H8S2 H 0.0938 0.5579 0.9180 0.125 Uiso 0.50 1 calc PR H -7
H8S3 H 0.0131 0.5015 0.8626 0.125 Uiso 0.50 1 calc PR H -7
C9S C 0.138(2) 0.457(2) 0.905(2) 0.096(10) Uiso 0.50 1 d P H -7
C14S C 0.668(2) 0.712(2) 0.1255(19) 0.064(8) Uiso 0.50 1 d P . .
C15S C 0.623(2) 0.653(2) 0.075(2) 0.099(10) Uiso 0.50 1 d P . .
C19S C 0.391(3) 0.627(3) 0.912(3) 0.022(12) Uiso 0.25 1 d P A -4
C2Y C 1.027(2) 0.735(2) 0.5180(17) 0.025(10) Uiso 0.25 1 d P B -12
N1Z N 0.731(4) 0.710(3) 0.644(3) 0.103(17) Uiso 0.25 1 d P . .
N3Z N 0.871(4) 0.682(3) 0.612(3) 0.106(17) Uiso 0.25 1 d P . .
C2Z C 0.792(4) 0.643(4) 0.604(4) 0.17(2) Uiso 0.50 1 d P . .
C4Z C 0.826(4) 0.608(4) 0.603(4) 0.17(2) Uiso 0.50 1 d P . .
N3Y N 0.921(3) 0.642(3) 0.463(3) 0.085(14) Uiso 0.25 1 d P B -12
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
N3 Mo1 N1 79.7(3) . .
N3 Mo1 N1 79.7(3) . 4_575
N1 Mo1 N1 81.2(5) . 4_575
N3 Mo1 S2 164.1(3) . .
N1 Mo1 S2 88.3(3) . .
N1 Mo1 S2 88.3(3) 4_575 .
N3 Mo1 S1 87.2(2) . 4_575
N1 Mo1 S1 163.1(2) . 4_575
N1 Mo1 S1 86.1(3) 4_575 4_575
S2 Mo1 S1 102.41(12) . 4_575
N3 Mo1 S1 87.2(2) . .
N1 Mo1 S1 86.1(3) . .
N1 Mo1 S1 163.1(2) 4_575 .
S2 Mo1 S1 102.41(12) . .
S1 Mo1 S1 103.96(17) 4_575 .
N3 Mo1 Fe2 96.1(3) . .
N1 Mo1 Fe2 138.8(3) . .
N1 Mo1 Fe2 138.8(3) 4_575 .
S2 Mo1 Fe2 99.73(16) . .
S1 Mo1 Fe2 52.75(8) 4_575 .
S1 Mo1 Fe2 52.75(8) . .
N3 Mo1 Fe1 138.8(2) . .
N1 Mo1 Fe1 96.6(3) . .
N1 Mo1 Fe1 140.8(3) 4_575 .
S2 Mo1 Fe1 52.51(11) . .
S1 Mo1 Fe1 100.30(10) 4_575 .
S1 Mo1 Fe1 51.60(10) . .
Fe2 Mo1 Fe1 60.12(10) . .
N3 Mo1 Fe1 138.8(2) . 4_575
N1 Mo1 Fe1 140.8(3) . 4_575
N1 Mo1 Fe1 96.6(3) 4_575 4_575
S2 Mo1 Fe1 52.51(11) . 4_575
S1 Mo1 Fe1 51.60(10) 4_575 4_575
S1 Mo1 Fe1 100.30(10) . 4_575
Fe2 Mo1 Fe1 60.12(10) . 4_575
Fe1 Mo1 Fe1 61.02(11) . 4_575
N5 Mo2 N5 70.9(11) . 4_575
N5 Mo2 N9 83.7(6) . 4_575
N5 Mo2 N9 71.4(6) 4_575 4_575
N5 Mo2 N9 71.4(6) . .
N5 Mo2 N9 83.7(6) 4_575 .
N9 Mo2 N9 20.7(7) 4_575 .
N5 Mo2 S3 90.1(5) . .
N5 Mo2 S3 90.1(5) 4_575 .
N9 Mo2 S3 161.5(4) 4_575 .
N9 Mo2 S3 161.5(4) . .
N5 Mo2 S4 157.9(6) . 4_575
N5 Mo2 S4 90.8(6) 4_575 4_575
N9 Mo2 S4 78.6(4) 4_575 4_575
N9 Mo2 S4 94.9(4) . 4_575
S3 Mo2 S4 102.57(12) . 4_575
N5 Mo2 S4 90.8(6) . .
N5 Mo2 S4 157.9(6) 4_575 .
N9 Mo2 S4 94.9(4) 4_575 .
N9 Mo2 S4 78.6(4) . .
S3 Mo2 S4 102.57(12) . .
S4 Mo2 S4 103.8(2) 4_575 .
N5 Mo2 N7 12.6(7) . .
N5 Mo2 N7 82.3(9) 4_575 .
N9 Mo2 N7 92.4(7) 4_575 .
N9 Mo2 N7 77.4(6) . .
S3 Mo2 N7 84.6(5) . .
S4 Mo2 N7 170.1(6) 4_575 .
S4 Mo2 N7 80.9(6) . .
N5 Mo2 N7 82.3(9) . 4_575
N5 Mo2 N7 12.6(7) 4_575 4_575
N9 Mo2 N7 77.4(6) 4_575 4_575
N9 Mo2 N7 92.4(7) . 4_575
S3 Mo2 N7 84.6(5) . 4_575
S4 Mo2 N7 80.9(6) 4_575 4_575
S4 Mo2 N7 170.1(6) . 4_575
N7 Mo2 N7 93.1(12) . 4_575
N5 Mo2 Fe4 143.5(5) . .
N5 Mo2 Fe4 143.5(5) 4_575 .
N9 Mo2 Fe4 96.2(4) 4_575 .
N9 Mo2 Fe4 96.2(4) . .
S3 Mo2 Fe4 99.11(16) . .
S4 Mo2 Fe4 52.82(11) 4_575 .
S4 Mo2 Fe4 52.82(11) . .
N7 Mo2 Fe4 133.5(6) . .
N7 Mo2 Fe4 133.5(6) 4_575 .
N5 Mo2 Fe3 142.1(5) . 4_575
N5 Mo2 Fe3 101.4(6) 4_575 4_575
N9 Mo2 Fe3 130.2(4) 4_575 4_575
N9 Mo2 Fe3 146.1(4) . 4_575
S3 Mo2 Fe3 52.30(11) . 4_575
S4 Mo2 Fe3 51.85(10) 4_575 4_575
S4 Mo2 Fe3 100.76(13) . 4_575
N7 Mo2 Fe3 136.4(5) . 4_575
N7 Mo2 Fe3 89.0(6) 4_575 4_575
Fe4 Mo2 Fe3 60.03(10) . 4_575
N5 Mo2 Fe3 101.4(6) . .
N5 Mo2 Fe3 142.1(5) 4_575 .
N9 Mo2 Fe3 146.1(4) 4_575 .
N9 Mo2 Fe3 130.2(4) . .
S3 Mo2 Fe3 52.30(11) . .
S4 Mo2 Fe3 100.76(13) 4_575 .
S4 Mo2 Fe3 51.85(10) . .
N7 Mo2 Fe3 89.0(6) . .
N7 Mo2 Fe3 136.4(5) 4_575 .
Fe4 Mo2 Fe3 60.02(10) . .
Fe3 Mo2 Fe3 61.46(11) 4_575 .
Fe1 Se1 Fe3 71.68(11) . .
Se3 Se3 Fe4 78.09(6) 4_575 .
S1 Fe1 S2 109.51(16) . .
S1 Fe1 Se1 115.26(13) . .
S2 Fe1 Se1 117.47(15) . .
S1 Fe1 S5 104.05(16) . .
S2 Fe1 S5 104.03(13) . .
Se1 Fe1 S5 104.82(12) . .
S1 Fe1 Fe2 53.48(12) . .
S2 Fe1 Fe2 101.00(15) . .
Se1 Fe1 Fe2 140.57(9) . .
S5 Fe1 Fe2 54.43(12) . .
S1 Fe1 Fe3 142.13(12) . .
S2 Fe1 Fe3 106.56(14) . .
Se1 Fe1 Fe3 54.19(8) . .
S5 Fe1 Fe3 55.35(11) . .
Fe2 Fe1 Fe3 108.54(11) . .
S1 Fe1 Mo1 56.32(11) . .
S2 Fe1 Mo1 55.13(14) . .
Se1 Fe1 Mo1 152.91(8) . .
S5 Fe1 Mo1 102.26(11) . .
Fe2 Fe1 Mo1 59.19(9) . .
Fe3 Fe1 Mo1 149.61(8) . .
S1 Fe1 Fe1 102.71(8) . 4_575
S2 Fe1 Fe1 52.42(8) . 4_575
Se1 Fe1 Fe1 140.93(8) . 4_575
S5 Fe1 Fe1 54.76(7) . 4_575
Fe2 Fe1 Fe1 59.30(7) . 4_575
Fe3 Fe1 Fe1 90.16(5) . 4_575
Mo1 Fe1 Fe1 59.49(5) . 4_575
S1 Fe2 S1 111.78(17) . 4_575
S1 Fe2 S5 104.80(12) . .
S1 Fe2 S5 104.80(12) 4_575 .
S1 Fe2 Se2 113.81(10) . .
S1 Fe2 Se2 113.81(10) 4_575 .
S5 Fe2 Se2 106.85(17) . .
S1 Fe2 Mo1 56.79(9) . .
S1 Fe2 Mo1 56.79(9) 4_575 .
S5 Fe2 Mo1 104.73(17) . .
Se2 Fe2 Mo1 148.42(12) . .
S1 Fe2 Fe1 52.69(10) . .
S1 Fe2 Fe1 103.85(14) 4_575 .
S5 Fe2 Fe1 56.01(11) . .
Se2 Fe2 Fe1 141.93(9) . .
Mo1 Fe2 Fe1 60.68(11) . .
S1 Fe2 Fe1 103.85(14) . 4_575
S1 Fe2 Fe1 52.69(10) 4_575 4_575
S5 Fe2 Fe1 56.01(11) . 4_575
Se2 Fe2 Fe1 141.93(9) . 4_575
Mo1 Fe2 Fe1 60.68(11) . 4_575
Fe1 Fe2 Fe1 61.40(14) . 4_575
S4 Fe3 S3 109.76(17) . .
S4 Fe3 Se1 116.12(14) . .
S3 Fe3 Se1 116.61(13) . .
S4 Fe3 S5 104.69(16) . .
S3 Fe3 S5 102.92(16) . .
Se1 Fe3 S5 104.97(13) . .
S4 Fe3 Fe4 53.56(12) . .
S3 Fe3 Fe4 100.85(15) . .
Se1 Fe3 Fe4 141.38(10) . .
S5 Fe3 Fe4 54.78(12) . .
S4 Fe3 Fe1 143.64(13) . .
S3 Fe3 Fe1 104.76(14) . .
Se1 Fe3 Fe1 54.13(7) . .
S5 Fe3 Fe1 55.57(11) . .
Fe4 Fe3 Fe1 109.23(12) . .
S4 Fe3 Mo2 56.22(12) . .
S3 Fe3 Mo2 55.34(12) . .
Se1 Fe3 Mo2 152.71(9) . .
S5 Fe3 Mo2 102.32(13) . .
Fe4 Fe3 Mo2 59.30(12) . .
Fe1 Fe3 Mo2 148.97(8) . .
S4 Fe3 Fe3 102.37(11) . 4_575
S3 Fe3 Fe3 52.01(9) . 4_575
Se1 Fe3 Fe3 140.58(7) . 4_575
S5 Fe3 Fe3 54.43(8) . 4_575
Fe4 Fe3 Fe3 59.05(6) . 4_575
Fe1 Fe3 Fe3 89.84(5) . 4_575
Mo2 Fe3 Fe3 59.27(6) . 4_575
S4 Fe4 S4 111.3(2) . 4_575
S4 Fe4 S5 105.12(13) . .
S4 Fe4 S5 105.12(13) 4_575 .
S4 Fe4 Se3 124.80(13) . 4_575
S4 Fe4 Se3 103.30(14) 4_575 4_575
S5 Fe4 Se3 105.62(17) . 4_575
S4 Fe4 Se3 103.30(14) . .
S4 Fe4 Se3 124.80(13) 4_575 .
S5 Fe4 Se3 105.62(17) . .
Se3 Fe4 Se3 23.82(12) 4_575 .
S4 Fe4 Mo2 56.69(11) . .
S4 Fe4 Mo2 56.69(11) 4_575 .
S5 Fe4 Mo2 104.27(16) . .
Se3 Fe4 Mo2 147.70(13) 4_575 .
Se3 Fe4 Mo2 147.70(13) . .
S4 Fe4 Fe3 52.96(10) . .
S4 Fe4 Fe3 104.29(15) 4_575 .
S5 Fe4 Fe3 55.84(11) . .
Se3 Fe4 Fe3 150.13(11) 4_575 .
Se3 Fe4 Fe3 130.91(11) . .
Mo2 Fe4 Fe3 60.68(11) . .
S4 Fe4 Fe3 104.29(15) . 4_575
S4 Fe4 Fe3 52.96(10) 4_575 4_575
S5 Fe4 Fe3 55.84(11) . 4_575
Se3 Fe4 Fe3 130.91(11) 4_575 4_575
Se3 Fe4 Fe3 150.13(11) . 4_575
Mo2 Fe4 Fe3 60.68(11) . 4_575
Fe3 Fe4 Fe3 61.90(12) . 4_575
Fe1 S1 Fe2 73.83(12) . .
Fe1 S1 Mo1 72.09(12) . .
Fe2 S1 Mo1 70.46(12) . .
Fe1 S2 Fe1 75.15(17) 4_575 .
Fe1 S2 Mo1 72.36(15) 4_575 .
Fe1 S2 Mo1 72.36(15) . .
Fe3 S3 Fe3 75.97(19) 4_575 .
Fe3 S3 Mo2 72.36(14) 4_575 .
Fe3 S3 Mo2 72.36(14) . .
Fe3 S4 Fe4 73.49(13) . .
Fe3 S4 Mo2 71.93(12) . .
Fe4 S4 Mo2 70.49(17) . .
Fe2 S5 Fe4 142.83(19) . .
Fe2 S5 Fe3 136.35(12) . .
Fe4 S5 Fe3 69.38(14) . .
Fe2 S5 Fe3 136.35(12) . 4_575
Fe4 S5 Fe3 69.38(14) . 4_575
Fe3 S5 Fe3 71.15(17) . 4_575
Fe2 S5 Fe1 69.56(14) . .
Fe4 S5 Fe1 136.42(12) . .
Fe3 S5 Fe1 69.07(12) . .
Fe3 S5 Fe1 108.31(18) 4_575 .
Fe2 S5 Fe1 69.56(14) . 4_575
Fe4 S5 Fe1 136.42(12) . 4_575
Fe3 S5 Fe1 108.31(18) . 4_575
Fe3 S5 Fe1 69.07(12) 4_575 4_575
Fe1 S5 Fe1 70.48(14) . 4_575
C38 N1 C3 26.2(18) . .
C38 N1 N2 105(2) . .
C3 N1 N2 107.8(11) . .
C38 N1 Mo1 129(2) . .
C3 N1 Mo1 129.7(11) . .
N2 N1 Mo1 122.1(7) . .
C1 N2 C49 17(4) . .
C1 N2 N1 108(2) . .
C49 N2 N1 109(5) . .
C1 N2 B1 131(2) . .
C49 N2 B1 130(5) . .
N1 N2 B1 120.1(10) . .
C6 N3 N4 105.8(12) . .
C6 N3 Mo1 131.8(10) . .
N4 N3 Mo1 122.4(9) . .
C4 N4 N3 109.8(13) . .
C4 N4 B1 129.9(14) . .
N3 N4 B1 120.4(12) . .
C41 N5 N6 105(2) . .
C41 N5 Mo2 131.3(18) . .
N6 N5 Mo2 123.4(17) . .
B16 N6 N5 134(3) . .
B16 N6 C45 111(3) . .
N5 N6 C45 107(2) . .
B16 N6 B16 29.1(18) . 4_575
N5 N6 B16 121(2) . 4_575
C45 N6 B16 131(2) . 4_575
C10 N7 N8 108(3) . .
C10 N7 Mo2 135.1(18) . .
N8 N7 Mo2 116(2) . .
C37 N8 N7 101(3) . .
C37 N8 B16 138(3) . .
N7 N8 B16 121(3) . .
N9 N9 C12 91.0(9) 4_575 .
N9 N9 N10 94.9(9) 4_575 .
C12 N9 N10 109.9(16) . .
N9 N9 C12 58.1(8) 4_575 4_575
C12 N9 C12 32.9(14) . 4_575
N10 N9 C12 109.6(14) . 4_575
N9 N9 N10 55.5(7) 4_575 4_575
C12 N9 N10 107.0(14) . 4_575
N10 N9 N10 39.4(13) . 4_575
C12 N9 N10 86.6(12) 4_575 4_575
N9 N9 Mo2 79.6(3) 4_575 .
C12 N9 Mo2 129.0(13) . .
N10 N9 Mo2 120.8(12) . .
C12 N9 Mo2 115.9(11) 4_575 .
N10 N9 Mo2 108.0(9) 4_575 .
N10 N10 N9 85.1(9) 4_575 .
N10 N10 C11 95.0(11) 4_575 .
N9 N10 C11 106.4(19) . .
N10 N10 B16 86.8(11) 4_575 .
N9 N10 B16 121.8(17) . .
C11 N10 B16 132(2) . .
N10 N10 N9 55.5(7) 4_575 4_575
N9 N10 N9 29.6(11) . 4_575
C11 N10 N9 106.1(17) . 4_575
B16 N10 N9 114.1(15) . 4_575
N10 N10 B16 57.1(9) 4_575 4_575
N9 N10 B16 113.6(15) . 4_575
C11 N10 B16 127.1(18) . 4_575
B16 N10 B16 29.7(15) . 4_575
N9 N10 B16 93.5(13) 4_575 4_575
N10 N10 C11 50.0(9) 4_575 4_575
N9 N10 C11 99.0(15) . 4_575
C11 N10 C11 45.0(17) . 4_575
B16 N10 C11 118.2(18) . 4_575
N9 N10 C11 79.1(11) 4_575 4_575
B16 N10 C11 94.5(14) 4_575 4_575
N2 C1 C42 111(6) . .
C49 C2 C3 106(5) . .
N1 C3 C2 108(2) . .
N4 C4 C5 107.1(14) . .
C6 C5 C4 104.3(16) . .
N3 C6 C5 113.0(16) . .
N7 C10 C35 110(3) . .
C11 C11 N10 85.0(11) 4_575 .
C11 C11 C21 88.5(15) 4_575 .
N10 C11 C21 107(2) . .
C11 C11 N10 50.0(9) 4_575 4_575
N10 C11 N10 35.0(12) . 4_575
C21 C11 N10 102.5(19) . 4_575
C11 C11 C21 47.8(10) 4_575 4_575
N10 C11 C21 99.5(16) . 4_575
C21 C11 C21 40.8(19) . 4_575
N10 C11 C21 74.9(13) 4_575 4_575
C12 C12 N9 89.0(9) 4_575 .
C12 C12 C21 97.6(13) 4_575 .
N9 C12 C21 109(2) . .
C12 C12 N9 58.1(8) 4_575 4_575
N9 C12 N9 30.9(11) . 4_575
C21 C12 N9 110(2) . 4_575
C12 C12 C21 52.3(11) 4_575 4_575
N9 C12 C21 104.0(18) . 4_575
C21 C12 C21 45(2) . 4_575
N9 C12 C21 83.8(14) 4_575 4_575
N9S C14 N9S 56(3) . 4_575
N9S C14 C7S 152.1(15) . .
N9S C14 C7S 152.1(15) 4_575 .
C21 C21 C12 82.4(13) 4_575 .
C21 C21 C11 91.5(15) 4_575 .
C12 C21 C11 108(2) . .
C21 C21 C12 52.3(11) 4_575 4_575
C12 C21 C12 30.1(13) . 4_575
C11 C21 C12 105(2) . 4_575
C21 C21 C11 47.8(10) 4_575 4_575
C12 C21 C11 97.6(18) . 4_575
C11 C21 C11 43.7(17) . 4_575
C12 C21 C11 76.4(15) 4_575 4_575
C41 C32 C45 105(3) . .
C37 C35 C10 103(3) . .
C35 C37 N8 118(3) . .
N1 C38 C42 114(6) . .
N5 C41 C32 115(3) . .
C38 C42 C1 100(8) . .
C32 C45 N6 108(3) . .
C32 C45 B16 130(3) . .
N6 C45 B16 25.6(11) . .
N2 C49 C2 108(8) . .
N4 B1 N2 108.0(9) . .
N4 B1 N2 108.0(9) . 4_575
N2 B1 N2 109.4(13) . 4_575
B16 B16 N6 121(2) 4_575 .
B16 B16 N10 93.2(11) 4_575 .
N6 B16 N10 114(3) . .
B16 B16 N6 29.8(11) 4_575 4_575
N6 B16 N6 91(3) . 4_575
N10 B16 N6 107.8(17) . 4_575
B16 B16 N8 138.6(13) 4_575 .
N6 B16 N8 17.7(18) . .
N10 B16 N8 109.2(17) . .
N6 B16 N8 108.8(19) 4_575 .
B16 B16 N10 57.1(9) 4_575 4_575
N6 B16 N10 131(3) . 4_575
N10 B16 N10 36.1(12) . 4_575
N6 B16 N10 75.2(13) 4_575 4_575
N8 B16 N10 136.0(19) . 4_575
B16 B16 C45 144.5(10) 4_575 .
N6 B16 C45 43(2) . .
N10 B16 C45 121.9(16) . .
N6 B16 C45 121.7(18) 4_575 .
N8 B16 C45 29.8(10) . .
N10 B16 C45 157.7(16) 4_575 .
C2Y C1Y N3Y 175(6) . .
C2A N1A C8A 103.5(18) . .
C2A N1A C6A 110.1(19) . .
C8A N1A C6A 109.1(18) . .
C2A N1A C4A 114(2) . .
C8A N1A C4A 115.6(18) . .
C6A N1A C4A 104.6(17) . .
N1A C2A C3A 116(2) . .
N1A C4A C5A 113(2) . .
C7A C6A N1A 115.8(19) . .
C9A C8A N1A 113(2) . .
C10B N1B C2B 161(2) . .
C10B N1B C16B 74.7(19) . .
C2B N1B C16B 123(2) . .
C10B N1B C4B 122.1(19) . .
C2B N1B C4B 42.8(14) . .
C16B N1B C4B 160(2) . .
C10B N1B C6B 47.7(13) . .
C2B N1B C6B 114.2(19) . .
C16B N1B C6B 114(2) . .
C4B N1B C6B 85.5(17) . .
C10B N1B C14B 121.5(18) . .
C2B N1B C14B 77.1(18) . .
C16B N1B C14B 51.6(17) . .
C4B N1B C14B 108.9(17) . .
C6B N1B C14B 165.5(18) . .
C10B N1B C8B 95.8(14) . .
C2B N1B C8B 80.4(14) . .
C16B N1B C8B 83.8(15) . .
C4B N1B C8B 102.7(16) . .
C6B N1B C8B 74.7(14) . .
C14B N1B C8B 99.3(15) . .
C10B N1B C12B 84.3(14) . .
C2B N1B C12B 97.3(14) . .
C16B N1B C12B 102.7(16) . .
C4B N1B C12B 71.7(15) . .
C6B N1B C12B 100.7(16) . .
C14B N1B C12B 86.3(15) . .
C8B N1B C12B 173.2(15) . .
N1B C2B C3B 109(3) . .
N1B C4B C5B 113(2) . .
N1B C6B C7B 116(2) . .
C9B C8B N1B 110(2) . .
N1B C10B C11B 104.1(19) . .
C13B C12B N1B 116.0(19) . .
C15B C14B N1B 126(2) . .
C14B C15B C16B 54.4(15) . .
C15B C16B N1B 128(3) . .
C6S N7S C5S 8(3) . .
C14S N13S C14S 142(10) 4_575 .
C14S N13S C15S 171(8) 4_575 .
C14S N13S C15S 39(5) . .
C14S N13S C15S 39(5) 4_575 4_575
C14S N13S C15S 171(8) . 4_575
C15S N13S C15S 138(4) . 4_575
N1S C2S C3S 110(5) . .
C6S C5S N7S 12(5) . .
C5S C6S N7S 160(8) . .
N10S C9S C8S 172(4) . .
N13S C14S C14S 19(6) . 4_575
N13S C14S C15S 121(7) . .
C14S C14S C15S 140(2) 4_575 .
C14S C15S N13S 19(2) . .
N18S C19S C8 142(8) . .
N1Z N1Z C2Z 129(2) 4_575 .
C2Z N3Z C4Z 34(3) . .
C4Z C2Z N3Z 79(7) . .
C4Z C2Z N1Z 159(9) . .
N3Z C2Z N1Z 104(5) . .
C2Z C4Z N3Z 68(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N3 2.224(12) .
Mo1 N1 2.234(9) .
Mo1 N1 2.234(9) 4_575
Mo1 S2 2.337(6) .
Mo1 S1 2.373(3) 4_575
Mo1 S1 2.373(3) .
Mo1 Fe2 2.674(4) .
Mo1 Fe1 2.714(3) .
Mo1 Fe1 2.714(3) 4_575
Mo2 N5 2.082(19) .
Mo2 N5 2.082(19) 4_575
Mo2 N9 2.277(15) 4_575
Mo2 N9 2.277(15) .
Mo2 S3 2.340(4) .
Mo2 S4 2.371(4) 4_575
Mo2 S4 2.371(4) .
Mo2 N7 2.45(3) .
Mo2 N7 2.45(3) 4_575
Mo2 Fe4 2.674(6) .
Mo2 Fe3 2.712(3) 4_575
Mo2 Fe3 2.712(3) .
Se1 Fe1 2.308(3) .
Se1 Fe3 2.310(3) .
Se2 Fe2 2.375(5) .
Se3 Se3 1.002(5) 4_575
Se3 Fe4 2.427(5) .
Fe1 S1 2.235(5) .
Fe1 S2 2.260(4) .
Fe1 S5 2.388(4) .
Fe1 Fe2 2.699(5) .
Fe1 Fe3 2.704(4) .
Fe1 Fe1 2.756(4) 4_575
Fe2 S1 2.258(3) .
Fe2 S1 2.258(3) 4_575
Fe2 S5 2.343(5) .
Fe2 Fe1 2.699(5) 4_575
Fe3 S4 2.243(4) .
Fe3 S3 2.251(4) .
Fe3 S5 2.382(4) .
Fe3 Fe4 2.694(4) .
Fe3 Fe3 2.771(4) 4_575
Fe4 S4 2.261(4) .
Fe4 S4 2.261(4) 4_575
Fe4 S5 2.352(5) .
Fe4 Se3 2.427(5) 4_575
Fe4 Fe3 2.694(4) 4_575
S2 Fe1 2.260(4) 4_575
S3 Fe3 2.251(4) 4_575
S5 Fe3 2.382(4) 4_575
S5 Fe1 2.388(4) 4_575
N1 C38 1.31(5) .
N1 C3 1.36(2) .
N1 N2 1.364(12) .
N2 C1 1.31(4) .
N2 C49 1.37(11) .
N2 B1 1.530(14) .
N3 C6 1.29(2) .
N3 N4 1.361(16) .
N4 C4 1.33(2) .
N4 B1 1.52(2) .
N5 C41 1.36(5) .
N5 N6 1.40(3) .
N6 B16 0.91(3) .
N6 C45 1.43(4) .
N6 B16 1.56(3) 4_575
N7 C10 1.30(5) .
N7 N8 1.40(3) .
N8 C37 1.33(3) .
N8 B16 1.54(3) .
N9 N9 0.82(3) 4_575
N9 C12 1.36(3) .
N9 N10 1.37(2) .
N9 C12 1.60(2) 4_575
N9 N10 1.65(2) 4_575
N10 N10 1.05(3) 4_575
N10 C11 1.41(3) .
N10 B16 1.50(3) .
N10 N9 1.65(2) 4_575
N10 B16 1.78(3) 4_575
N10 C11 1.83(3) 4_575
C1 C42 1.41(13) .
C2 C49 1.36(12) .
C2 C3 1.42(4) .
C4 C5 1.39(2) .
C5 C6 1.35(2) .
C8 C19S 1.80(7) .
C10 C35 1.37(3) .
C11 C11 1.30(4) 4_575
C11 C21 1.39(4) .
C11 N10 1.83(3) 4_575
C11 C21 1.88(4) 4_575
C12 C12 0.87(3) 4_575
C12 C21 1.37(3) .
C12 N9 1.60(2) 4_575
C12 C21 1.71(3) 4_575
C14 N9S 1.16(3) .
C14 N9S 1.16(3) 4_575
C14 C7S 1.32(4) .
C21 C21 1.23(5) 4_575
C21 C12 1.71(3) 4_575
C21 C11 1.88(4) 4_575
C32 C41 1.34(4) .
C32 C45 1.40(5) .
C35 C37 1.26(5) .
C38 C42 1.37(12) .
C45 B16 1.95(4) .
B1 N2 1.530(14) 4_575
B16 B16 0.89(4) 4_575
B16 N6 1.56(3) 4_575
B16 N10 1.78(3) 4_575
C1Y C2Y 1.10(6) .
C1Y N3Y 1.17(6) .
N1A C2A 1.44(3) .
N1A C8A 1.42(3) .
N1A C6A 1.53(3) .
N1A C4A 1.54(3) .
C2A C3A 1.58(4) .
C4A C5A 1.54(4) .
C6A C7A 1.45(3) .
C8A C9A 1.39(3) .
N1B C10B 1.36(2) .
N1B C2B 1.42(3) .
N1B C16B 1.44(3) .
N1B C4B 1.47(3) .
N1B C6B 1.51(3) .
N1B C14B 1.54(3) .
N1B C8B 1.77(3) .
N1B C12B 1.77(3) .
C2B C3B 1.56(6) .
C4B C5B 1.52(5) .
C6B C7B 1.52(5) .
C8B C9B 1.44(4) .
C10B C11B 1.56(4) .
C12B C13B 1.46(4) .
C14B C15B 1.38(3) .
C15B C16B 1.46(4) .
N1S C2S 1.10(2) .
N7S C6S 1.09(2) .
N7S C5S 1.79(5) .
N10S C9S 1.13(5) .
N13S C14S 0.72(4) 4_575
N13S C14S 0.72(4) .
N13S C15S 1.84(4) .
N13S C15S 1.84(4) 4_575
N18S C19S 0.66(5) .
C2S C3S 1.54(2) .
C5S C6S 0.73(5) .
C8S C9S 1.42(4) .
C14S C14S 1.35(7) 4_575
C14S C15S 1.36(4) .
N1Z N1Z 1.42(10) 4_575
N1Z C2Z 1.89(7) .
N3Z C2Z 1.40(8) .
N3Z C4Z 1.48(8) .
C2Z C4Z 0.84(8) .
