#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110854.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_4110854
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         C47.50H90.25B2Fe6Mo2N17.50S10.09Se0.92
_chemical_formula_sum            'C47.5 H90.25 B2 Fe6 Mo2 N17.5 S10.09 Se0.92'
_chemical_formula_weight         1858.3
_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                 115.456(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.048(2)
_cell_length_b                   17.736(3)
_cell_length_c                   18.142(3)
_cell_measurement_reflns_used    15909
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.747
_cell_measurement_theta_min      2.615
_cell_volume                     4662.4(14)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15909
_diffrn_reflns_theta_full        18.85
_diffrn_reflns_theta_max         18.85
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.8418
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       plate
_exptl_crystal_F_000             1777
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.00061(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         3818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0863
_refine_ls_shift/su_max          0.770
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1183P)²+110.6985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2527
_refine_ls_wR_factor_ref         0.2587
_reflns_number_gt                3412
_reflns_number_total             3818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063604xsi20060523_110500_1.cif
_cod_data_source_block           (TEA)3[(Tp)2Mo2Fe6S8Se(SH)2](4).2.75MeCN
_cod_original_cell_volume        4662.6(13)
_cod_original_formula_sum
'C47.50 H90.25 B2 Fe6 Mo2 N17.50 S10.09 Se0.92'
_cod_database_code               4110854
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
Mo2 Mo 0.81858(8) 0.7500 0.01251(7) 0.0396(4) Uani 1 2 d S . .
Mo1 Mo 1.07372(9) 0.7500 0.46314(7) 0.0487(4) Uani 1 2 d S . .
Se1 Se 0.91746(10) 0.57242(9) 0.24055(9) 0.0480(6) Uani 0.457(4) 1 d P . 1
Fe4 Fe 1.00398(13) 0.7500 0.09217(11) 0.0411(6) Uani 1 2 d S . .
Fe3 Fe 0.90350(9) 0.67240(8) 0.15506(8) 0.0405(4) Uani 1 1 d . . .
Fe1 Fe 0.99878(9) 0.67206(8) 0.32027(8) 0.0403(4) Uani 1 1 d . . .
Fe2 Fe 1.15954(14) 0.7500 0.36254(13) 0.0564(8) Uani 1 2 d S . .
S4 S 0.91903(17) 0.64508(14) 0.04081(15) 0.0441(8) Uani 1 1 d . . .
S2 S 0.9194(2) 0.7500 0.3654(2) 0.0424(11) Uani 1 2 d S . .
S3 S 0.7805(2) 0.7500 0.1246(2) 0.0473(12) Uani 1 2 d S . .
S1 S 1.13745(19) 0.64552(18) 0.42312(16) 0.0613(10) Uani 1 1 d . . .
S5 S 1.0343(2) 0.7500 0.2310(2) 0.0370(11) Uani 1 2 d S . .
S6 S 0.91746(10) 0.57242(9) 0.24055(9) 0.0480(6) Uani 0.543(4) 1 d P . 2
S8 S 1.1446(3) 0.7500 0.0895(3) 0.0821(17) Uani 1 2 d S . .
S7 S 1.2905(3) 0.7253(3) 0.3426(4) 0.059(2) Uani 0.50 1 d P . .
N7 N 0.7027(5) 0.6672(5) -0.0488(5) 0.049(3) Uani 1 1 d . . .
N8 N 0.6366(6) 0.6793(5) -0.1256(5) 0.060(3) Uani 1 1 d . . .
N9 N 0.8132(8) 0.7500 -0.1150(7) 0.050(4) Uani 1 2 d S . .
N10 N 0.7324(8) 0.7500 -0.1805(6) 0.051(4) Uani 1 2 d S . .
N1 N 1.0318(6) 0.6692(5) 0.5350(5) 0.065(3) Uani 1 1 d . . .
N2 N 1.0518(7) 0.6796(6) 0.6167(5) 0.081(4) Uani 1 1 d . . .
N3 N 1.2028(8) 0.7316(8) 0.5810(8) 0.047(4) Uiso 0.50 1 d P . .
N4 N 1.196(3) 0.7500 0.647(3) 0.144(16) Uiso 0.50 2 d SP . .
N1A N 0.1983(7) 0.5035(6) 0.2085(5) 0.071(3) Uani 1 1 d . . .
N1B N 0.6802(11) 0.5552(11) 0.2964(10) 0.062(5) Uiso 0.50 1 d P . .
N3X N 0.709(3) 0.7500 0.551(3) 0.142(15) Uiso 0.50 2 d SP . .
C15X C 0.420(3) 0.666(2) 0.116(2) 0.052(12) Uiso 0.25 1 d P A -7
N20X N 1.509(2) 0.6062(19) 0.6344(18) 0.046(9) Uiso 0.25 1 d P B -6
N21Z N 0.232(2) 0.630(2) -0.1100(19) 0.056(10) Uiso 0.25 1 d P . .
C1 C 0.7520(12) 0.7500 -0.2462(10) 0.068(6) Uani 1 2 d S . .
H1 H 0.7072 0.7500 -0.3014 0.082 Uiso 1 2 calc SR . .
C2 C 0.6822(7) 0.6035(6) -0.0220(6) 0.060(4) Uani 1 1 d . . .
H2 H 0.7179 0.5818 0.0300 0.072 Uiso 1 1 calc R . .
C3 C 0.8811(11) 0.7500 -0.1386(9) 0.075(6) Uani 1 2 d S . .
H3 H 0.9456 0.7500 -0.1046 0.090 Uiso 1 2 calc SR . .
C4 C 0.5773(8) 0.6218(7) -0.1454(7) 0.086(5) Uani 1 1 d . . .
H4 H 0.5255 0.6152 -0.1965 0.103 Uiso 1 1 calc R . .
C5 C 0.8380(11) 0.7500 -0.2232(10) 0.069(6) Uani 1 2 d S . .
H5 H 0.8684 0.7500 -0.2581 0.082 Uiso 1 2 calc SR . .
C6 C 0.6034(8) 0.5736(8) -0.0793(7) 0.078(4) Uani 1 1 d . . .
H6 H 0.5728 0.5291 -0.0751 0.093 Uiso 1 1 calc R . .
C7 C 0.9866(9) 0.6015(6) 0.5133(7) 0.086(4) Uani 1 1 d . . .
H7 H 0.9619 0.5795 0.4605 0.103 Uiso 1 1 calc R . .
C8 C 1.0215(9) 0.6221(8) 0.6434(7) 0.107(5) Uani 1 1 d . . .
H8 H 1.0254 0.6165 0.6969 0.129 Uiso 1 1 calc R . .
C23 C 0.9832(11) 0.5715(8) 0.5811(8) 0.126(6) Uani 1 1 d . . .
H13 H 0.9585 0.5237 0.5844 0.152 Uiso 1 1 calc R . .
C14 C 1.2906(17) 0.7165(15) 0.7142(16) 0.094(9) Uiso 0.50 1 d P . .
C19 C 0.2345(14) 0.4484(13) 0.2755(12) 0.058(6) Uiso 0.50 1 d P C -1
H19A H 0.3025 0.4477 0.2965 0.069 Uiso 0.50 1 calc PR C -1
H19B H 0.2119 0.3979 0.2520 0.069 Uiso 0.50 1 calc PR C -1
C21 C 1.349(2) 0.7174(14) 0.6770(18) 0.102(11) Uani 0.50 1 d P . .
C2A C 0.2342(15) 0.4788(12) 0.1493(14) 0.092(8) Uani 0.50 1 d P C -1
H2A1 H 0.2147 0.4266 0.1304 0.110 Uiso 0.50 1 calc PR C -1
H2A2 H 0.3024 0.4817 0.1735 0.110 Uiso 0.50 1 calc PR C -1
C3A C 0.1839(15) 0.5437(9) 0.0689(8) 0.151(8) Uani 1 1 d . . .
C4A C 0.1534(16) 0.5621(15) 0.1556(13) 0.073(7) Uiso 0.50 1 d P C -2
H4A1 H 0.1766 0.6118 0.1810 0.088 Uiso 0.50 1 calc PR C -2
H4A2 H 0.0859 0.5597 0.1378 0.088 Uiso 0.50 1 calc PR C -2
C5A C 0.1259(15) 0.4282(12) 0.1608(13) 0.065(8) Uani 0.50 1 d P C -2
H5A1 H 0.1331 0.4131 0.1114 0.078 Uiso 0.50 1 calc PR C -2
H5A2 H 0.1411 0.3845 0.1982 0.078 Uiso 0.50 1 calc PR C -2
C6A C 0.0344(9) 0.4523(10) 0.1395(10) 0.119(7) Uani 1 1 d . . .
C7A C 0.1003(13) 0.5334(13) 0.1796(14) 0.064(8) Uani 0.50 1 d P C -1
H7A1 H 0.0866 0.5728 0.1372 0.077 Uiso 0.50 1 calc PR C -1
H7A2 H 0.0897 0.5542 0.2255 0.077 Uiso 0.50 1 calc PR C -1
C9A C 0.2117(11) 0.4589(10) 0.3489(7) 0.112(6) Uani 1 1 d . . .
C10A C 0.1790(16) 0.5111(13) 0.2882(14) 0.082(9) Uani 0.50 1 d P C -2
H10A H 0.2037 0.5607 0.3132 0.099 Uiso 0.50 1 calc PR C -2
H10B H 0.1113 0.5133 0.2690 0.099 Uiso 0.50 1 calc PR C -2
C11A C 0.2627(19) 0.5862(16) 0.2435(14) 0.092(10) Uani 0.50 1 d P C -1
H11A H 0.2457 0.6242 0.1994 0.110 Uiso 0.50 1 calc PR C -1
H11B H 0.2543 0.6081 0.2900 0.110 Uiso 0.50 1 calc PR C -1
C12A C 0.3587(10) 0.5590(15) 0.2691(11) 0.159(10) Uani 1 1 d . . .
C13A C 0.2876(12) 0.4725(13) 0.2296(11) 0.052(7) Uani 0.50 1 d P C -2
H13A H 0.2935 0.4517 0.1814 0.063 Uiso 0.50 1 calc PR C -2
H13B H 0.3034 0.4330 0.2721 0.063 Uiso 0.50 1 calc PR C -2
C2B C 0.7314(17) 0.6250(15) 0.3019(16) 0.086(8) Uiso 0.50 1 d P D -2
H2B1 H 0.7734 0.6172 0.2754 0.103 Uiso 0.50 1 calc PR D -2
H2B2 H 0.7697 0.6370 0.3601 0.103 Uiso 0.50 1 calc PR D -2
C3B C 0.6678(18) 0.6912(17) 0.2613(16) 0.105(10) Uiso 0.50 1 d P D -2
H3B1 H 0.6257 0.6778 0.2051 0.157 Uiso 0.50 1 calc PR D -2
H3B2 H 0.7047 0.7351 0.2609 0.157 Uiso 0.50 1 calc PR D -2
H3B3 H 0.6319 0.7035 0.2919 0.157 Uiso 0.50 1 calc PR D -2
C4B C 0.6142(13) 0.5425(12) 0.2084(12) 0.053(6) Uiso 0.50 1 d P D .
C5B C 0.659(3) 0.594(3) 0.180(3) 0.076(15) Uiso 0.25 1 d P D -1
C6B C 0.656(2) 0.539(2) 0.1496(18) 0.028(9) Uiso 0.25 1 d P D -2
H6B1 H 0.7113 0.5711 0.1693 0.041 Uiso 0.25 1 calc PR D -2
H6B2 H 0.6114 0.5575 0.0962 0.041 Uiso 0.25 1 calc PR D -2
H6B3 H 0.6730 0.4871 0.1445 0.041 Uiso 0.25 1 calc PR D -2
C7B C 0.6258(17) 0.5488(16) 0.3436(15) 0.084(8) Uiso 0.50 1 d P D -4
C8B C 0.685(2) 0.559(2) 0.429(2) 0.140(13) Uiso 0.50 1 d P D -4
C11B C 0.7748(18) 0.4845(17) 0.3542(16) 0.092(9) Uiso 0.50 1 d P D .
C14B C 0.722(2) 0.4141(19) 0.3339(17) 0.104(10) Uiso 0.50 1 d P D -3
C1X C 0.834(2) 0.7500 0.5256(19) 0.068(10) Uiso 0.50 2 d SP . .
C2X C 0.7643(18) 0.7500 0.5387(16) 0.042(8) Uiso 0.50 2 d SP . .
N14X N 0.461(3) 0.640(3) 0.045(3) 0.092(14) Uiso 0.25 1 d P A -7
C16X C 0.394(2) 0.7270(19) 0.158(2) 0.047(12) Uiso 0.25 1 d P A -7
C18X C 1.521(3) 0.633(3) 0.597(3) 0.059(13) Uiso 0.25 1 d P B -6
C19X C 1.477(2) 0.6105(19) 0.5743(19) 0.022(8) Uiso 0.25 1 d P B -6
C22Z C 0.181(3) 0.661(3) -0.107(3) 0.080(16) Uiso 0.25 1 d P . .
C23Z C 0.227(3) 0.7500 -0.109(3) 0.112(15) Uiso 0.50 2 d SP . .
B1 B 1.108(2) 0.7500 0.6583(12) 0.118(12) Uani 1 2 d S . .
B2 B 0.6432(11) 0.7500 -0.1752(10) 0.050(6) Uani 1 2 d S . .
H2A H 0.5910 0.7500 -0.2311 0.060 Uiso 1 2 calc SR . .
N22Y N 0.5046(16) 0.7500 -0.0161(14) 0.059(7) Uiso 0.50 2 d SP . .
C21Y C 0.539(2) 0.7204(16) 0.3768(18) 0.027(9) Uiso 0.25 1 d P . .
C24 C 1.2822(18) 0.7500 0.5948(16) 0.136(10) Uiso 1 2 d S . .
N20 N 1.1978(18) 0.7741(14) 0.6535(16) 0.028(9) Uiso 0.25 1 d P . .
C38 C 1.300(3) 0.790(3) 0.579(3) 0.177(19) Uiso 0.50 1 d P . .
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
N7 Mo2 N7 81.4(4) . 4_575
N7 Mo2 N9 80.5(3) . .
N7 Mo2 N9 80.5(3) 4_575 .
N7 Mo2 S3 87.8(2) . .
N7 Mo2 S3 87.8(2) 4_575 .
N9 Mo2 S3 164.5(3) . .
N7 Mo2 S4 163.6(2) . 4_575
N7 Mo2 S4 86.3(2) 4_575 4_575
N9 Mo2 S4 86.9(2) . 4_575
S3 Mo2 S4 102.55(9) . 4_575
N7 Mo2 S4 86.3(2) . .
N7 Mo2 S4 163.6(2) 4_575 .
N9 Mo2 S4 86.9(2) . .
S3 Mo2 S4 102.55(9) . .
S4 Mo2 S4 103.51(13) 4_575 .
N7 Mo2 Fe4 138.8(2) . .
N7 Mo2 Fe4 138.8(2) 4_575 .
N9 Mo2 Fe4 95.5(3) . .
S3 Mo2 Fe4 99.98(10) . .
S4 Mo2 Fe4 52.52(6) 4_575 .
S4 Mo2 Fe4 52.52(6) . .
N7 Mo2 Fe3 140.3(2) . 4_575
N7 Mo2 Fe3 96.3(2) 4_575 4_575
N9 Mo2 Fe3 138.6(2) . 4_575
S3 Mo2 Fe3 52.50(7) . 4_575
S4 Mo2 Fe3 51.74(7) 4_575 4_575
S4 Mo2 Fe3 100.08(7) . 4_575
Fe4 Mo2 Fe3 60.22(5) . 4_575
N7 Mo2 Fe3 96.3(2) . .
N7 Mo2 Fe3 140.3(2) 4_575 .
N9 Mo2 Fe3 138.6(2) . .
S3 Mo2 Fe3 52.50(7) . .
S4 Mo2 Fe3 100.08(7) 4_575 .
S4 Mo2 Fe3 51.74(7) . .
Fe4 Mo2 Fe3 60.22(5) . .
Fe3 Mo2 Fe3 60.75(6) 4_575 .
N1 Mo1 N1 80.1(5) . 4_575
N1 Mo1 N3 85.6(4) . 4_575
N1 Mo1 N3 74.9(4) 4_575 4_575
N1 Mo1 N3 74.9(4) . .
N1 Mo1 N3 85.6(4) 4_575 .
N3 Mo1 N3 16.5(7) 4_575 .
N1 Mo1 S2 87.5(2) . .
N1 Mo1 S2 87.5(2) 4_575 .
N3 Mo1 S2 161.9(4) 4_575 .
N3 Mo1 S2 161.9(4) . .
N1 Mo1 S1 163.5(2) . 4_575
N1 Mo1 S1 87.4(3) 4_575 4_575
N3 Mo1 S1 80.7(4) 4_575 4_575
N3 Mo1 S1 93.5(4) . 4_575
S2 Mo1 S1 102.84(9) . 4_575
N1 Mo1 S1 87.4(3) . .
N1 Mo1 S1 163.5(2) 4_575 .
N3 Mo1 S1 93.5(4) 4_575 .
N3 Mo1 S1 80.7(4) . .
S2 Mo1 S1 102.84(9) . .
S1 Mo1 S1 102.50(17) 4_575 .
N1 Mo1 Fe2 139.5(3) . .
N1 Mo1 Fe2 139.5(3) 4_575 .
N3 Mo1 Fe2 96.4(4) 4_575 .
N3 Mo1 Fe2 96.4(4) . .
S2 Mo1 Fe2 99.64(12) . .
S1 Mo1 Fe2 52.12(9) 4_575 .
S1 Mo1 Fe2 52.12(9) . .
N1 Mo1 Fe1 96.3(2) . .
N1 Mo1 Fe1 139.8(2) 4_575 .
N3 Mo1 Fe1 145.2(4) 4_575 .
N3 Mo1 Fe1 132.4(4) . .
S2 Mo1 Fe1 52.32(9) . .
S1 Mo1 Fe1 100.21(9) 4_575 .
S1 Mo1 Fe1 52.01(7) . .
Fe2 Mo1 Fe1 60.28(5) . .
N1 Mo1 Fe1 139.8(2) . 4_575
N1 Mo1 Fe1 96.3(2) 4_575 4_575
N3 Mo1 Fe1 132.4(4) 4_575 4_575
N3 Mo1 Fe1 145.2(4) . 4_575
S2 Mo1 Fe1 52.32(9) . 4_575
S1 Mo1 Fe1 52.01(7) 4_575 4_575
S1 Mo1 Fe1 100.21(9) . 4_575
Fe2 Mo1 Fe1 60.28(5) . 4_575
Fe1 Mo1 Fe1 61.10(6) . 4_575
Fe1 Se1 Fe3 72.34(7) . .
S4 Fe4 S4 111.01(14) . 4_575
S4 Fe4 S8 114.79(11) . .
S4 Fe4 S8 114.79(11) 4_575 .
S4 Fe4 S5 104.62(11) . .
S4 Fe4 S5 104.62(11) 4_575 .
S8 Fe4 S5 105.77(16) . .
S4 Fe4 Mo2 56.38(7) . .
S4 Fe4 Mo2 56.38(7) 4_575 .
S8 Fe4 Mo2 149.91(15) . .
S5 Fe4 Mo2 104.32(12) . .
S4 Fe4 Fe3 52.67(9) . .
S4 Fe4 Fe3 103.23(11) 4_575 .
S8 Fe4 Fe3 141.38(9) . .
S5 Fe4 Fe3 55.73(9) . .
Mo2 Fe4 Fe3 60.44(6) . .
S4 Fe4 Fe3 103.23(11) . 4_575
S4 Fe4 Fe3 52.67(9) 4_575 4_575
S8 Fe4 Fe3 141.38(9) . 4_575
S5 Fe4 Fe3 55.73(9) . 4_575
Mo2 Fe4 Fe3 60.44(6) . 4_575
Fe3 Fe4 Fe3 60.89(8) . 4_575
S4 Fe3 S3 109.64(13) . .
S4 Fe3 Se1 116.02(10) . .
S3 Fe3 Se1 116.95(12) . .
S4 Fe3 S5 103.77(13) . .
S3 Fe3 S5 104.33(9) . .
Se1 Fe3 S5 104.37(8) . .
S4 Fe3 Fe4 53.12(8) . .
S3 Fe3 Fe4 101.64(10) . .
Se1 Fe3 Fe4 140.33(8) . .
S5 Fe3 Fe4 54.37(10) . .
S4 Fe3 Fe1 141.73(9) . .
S3 Fe3 Fe1 106.72(11) . .
Se1 Fe3 Fe1 53.81(5) . .
S5 Fe3 Fe1 55.04(9) . .
Fe4 Fe3 Fe1 108.08(6) . .
S4 Fe3 Mo2 56.00(7) . .
S3 Fe3 Mo2 55.58(11) . .
Se1 Fe3 Mo2 153.30(7) . .
S5 Fe3 Mo2 102.33(8) . .
Fe4 Fe3 Mo2 59.33(5) . .
Fe1 Fe3 Mo2 149.74(6) . .
S4 Fe3 Fe3 102.47(7) . 4_575
S3 Fe3 Fe3 52.71(7) . 4_575
Se1 Fe3 Fe3 140.36(5) . 4_575
S5 Fe3 Fe3 54.84(5) . 4_575
Fe4 Fe3 Fe3 59.55(4) . 4_575
Fe1 Fe3 Fe3 90.12(4) . 4_575
Mo2 Fe3 Fe3 59.63(3) . 4_575
S1 Fe1 S2 109.73(13) . .
S1 Fe1 Se1 116.81(11) . .
S2 Fe1 Se1 116.24(10) . .
S1 Fe1 S5 104.16(13) . .
S2 Fe1 S5 103.24(11) . .
Se1 Fe1 S5 104.81(9) . .
S1 Fe1 Fe3 143.17(11) . .
S2 Fe1 Fe3 105.13(10) . .
Se1 Fe1 Fe3 53.85(5) . .
S5 Fe1 Fe3 55.48(8) . .
S1 Fe1 Mo1 56.13(9) . .
S2 Fe1 Mo1 55.29(9) . .
Se1 Fe1 Mo1 152.67(8) . .
S5 Fe1 Mo1 102.50(8) . .
Fe3 Fe1 Mo1 149.20(6) . .
S1 Fe1 Fe2 52.84(9) . .
S2 Fe1 Fe2 101.56(9) . .
Se1 Fe1 Fe2 141.03(9) . .
S5 Fe1 Fe2 54.73(9) . .
Fe3 Fe1 Fe2 108.93(8) . .
Mo1 Fe1 Fe2 59.84(6) . .
S1 Fe1 Fe1 102.05(9) . 4_575
S2 Fe1 Fe1 52.26(8) . 4_575
Se1 Fe1 Fe1 140.17(5) . 4_575
S5 Fe1 Fe1 54.45(6) . 4_575
Fe3 Fe1 Fe1 89.88(4) . 4_575
Mo1 Fe1 Fe1 59.45(3) . 4_575
Fe2 Fe1 Fe1 59.58(4) . 4_575
S1 Fe2 S1 110.24(19) . 4_575
S1 Fe2 S7 124.92(15) . 4_575
S1 Fe2 S7 105.24(15) 4_575 4_575
S1 Fe2 S7 105.24(15) . .
S1 Fe2 S7 124.92(15) 4_575 .
S7 Fe2 S7 21.8(2) 4_575 .
S1 Fe2 S5 104.33(10) . .
S1 Fe2 S5 104.33(10) 4_575 .
S7 Fe2 S5 105.99(19) 4_575 .
S7 Fe2 S5 105.99(19) . .
S1 Fe2 Mo1 56.12(10) . .
S1 Fe2 Mo1 56.12(10) 4_575 .
S7 Fe2 Mo1 149.13(16) 4_575 .
S7 Fe2 Mo1 149.13(16) . .
S5 Fe2 Mo1 102.77(13) . .
S1 Fe2 Fe1 52.72(8) . .
S1 Fe2 Fe1 103.00(12) 4_575 .
S7 Fe2 Fe1 149.41(16) 4_575 .
S7 Fe2 Fe1 132.05(13) . .
S5 Fe2 Fe1 55.04(9) . .
Mo1 Fe2 Fe1 59.88(6) . .
S1 Fe2 Fe1 103.00(12) . 4_575
S1 Fe2 Fe1 52.72(8) 4_575 4_575
S7 Fe2 Fe1 132.05(13) 4_575 4_575
S7 Fe2 Fe1 149.41(16) . 4_575
S5 Fe2 Fe1 55.04(9) . 4_575
Mo1 Fe2 Fe1 59.88(6) . 4_575
Fe1 Fe2 Fe1 60.83(7) . 4_575
Fe3 S4 Fe4 74.21(10) . .
Fe3 S4 Mo2 72.26(9) . .
Fe4 S4 Mo2 71.10(9) . .
Fe1 S2 Fe1 75.48(15) 4_575 .
Fe1 S2 Mo1 72.38(11) 4_575 .
Fe1 S2 Mo1 72.38(11) . .
Fe3 S3 Fe3 74.59(13) 4_575 .
Fe3 S3 Mo2 71.93(13) 4_575 .
Fe3 S3 Mo2 71.93(13) . .
Fe1 S1 Fe2 74.43(10) . .
Fe1 S1 Mo1 71.86(10) . .
Fe2 S1 Mo1 71.77(11) . .
Fe4 S5 Fe2 140.78(19) . .
Fe4 S5 Fe1 136.88(9) . 4_575
Fe2 S5 Fe1 70.23(10) . 4_575
Fe4 S5 Fe1 136.88(9) . .
Fe2 S5 Fe1 70.23(10) . .
Fe1 S5 Fe1 71.09(13) 4_575 .
Fe4 S5 Fe3 69.90(9) . .
Fe2 S5 Fe3 137.34(11) . .
Fe1 S5 Fe3 108.60(16) 4_575 .
Fe1 S5 Fe3 69.48(9) . .
Fe4 S5 Fe3 69.90(9) . 4_575
Fe2 S5 Fe3 137.34(11) . 4_575
Fe1 S5 Fe3 69.48(9) 4_575 4_575
Fe1 S5 Fe3 108.60(16) . 4_575
Fe3 S5 Fe3 70.31(11) . 4_575
S7 S7 Fe2 79.12(11) 4_575 .
C2 N7 N8 107.7(8) . .
C2 N7 Mo2 131.0(6) . .
N8 N7 Mo2 121.3(6) . .
C4 N8 N7 107.9(9) . .
C4 N8 B2 132.1(9) . .
N7 N8 B2 119.9(8) . .
N10 N9 C3 109.3(12) . .
N10 N9 Mo2 120.3(10) . .
C3 N9 Mo2 130.4(9) . .
N9 N10 C1 106.3(13) . .
N9 N10 B2 122.8(13) . .
C1 N10 B2 130.9(12) . .
C7 N1 N2 105.9(10) . .
C7 N1 Mo1 130.7(8) . .
N2 N1 Mo1 123.4(7) . .
C8 N2 N1 109.9(10) . .
C8 N2 B1 133.2(12) . .
N1 N2 B1 116.7(13) . .
N3 N3 C24 74.7(8) 4_575 .
N3 N3 N4 75.3(9) 4_575 .
C24 N3 N4 103(2) . .
N3 N3 N20 94.3(12) 4_575 4_575
C24 N3 N20 108.0(19) . 4_575
N4 N3 N20 19.0(12) . 4_575
N3 N3 N20 60.9(11) 4_575 .
C24 N3 N20 97.2(18) . .
N4 N3 N20 14.4(14) . .
N20 N3 N20 33(2) 4_575 .
N3 N3 C38 103.8(18) 4_575 4_575
C24 N3 C38 31.6(17) . 4_575
N4 N3 C38 123(3) . 4_575
N20 N3 C38 118(2) 4_575 4_575
N20 N3 C38 122.6(19) . 4_575
N3 N3 C38 56.7(15) 4_575 .
C24 N3 C38 21.2(15) . .
N4 N3 C38 106(2) . .
N20 N3 C38 117.1(19) 4_575 .
N20 N3 C38 95.5(19) . .
C38 N3 C38 47(3) 4_575 .
N3 N3 Mo1 81.8(4) 4_575 .
C24 N3 Mo1 126.8(15) . .
N4 N3 Mo1 115.7(19) . .
N20 N3 Mo1 120.9(14) 4_575 .
N20 N3 Mo1 111.8(11) . .
C38 N3 Mo1 120.5(17) 4_575 .
C38 N3 Mo1 109.2(14) . .
N20 N4 N3 119(10) 4_575 4_575
N20 N4 N3 90(9) 4_575 .
N3 N4 N3 29.4(18) 4_575 .
N20 N4 B1 84(9) 4_575 .
N3 N4 B1 125(3) 4_575 .
N3 N4 B1 125(3) . .
N20 N4 C14 103(7) 4_575 4_575
N3 N4 C14 101(3) 4_575 4_575
N3 N4 C14 112(4) . 4_575
B1 N4 C14 122(3) . 4_575
N20 N4 C14 61(6) 4_575 .
N3 N4 C14 112(4) 4_575 .
N3 N4 C14 101(3) . .
B1 N4 C14 122(3) . .
C14 N4 C14 44(2) 4_575 .
C4A N1A C13A 129.7(17) . .
C4A N1A C19 166.5(17) . .
C13A N1A C19 61.8(13) . .
C4A N1A C2A 88.2(15) . .
C13A N1A C2A 54.8(12) . .
C19 N1A C2A 105.3(14) . .
C4A N1A C7A 49.4(14) . .
C13A N1A C7A 175.5(14) . .
C19 N1A C7A 119.9(15) . .
C2A N1A C7A 121.1(14) . .
C4A N1A C10A 108.4(15) . .
C13A N1A C10A 110.5(12) . .
C19 N1A C10A 58.2(13) . .
C2A N1A C10A 163.3(14) . .
C7A N1A C10A 73.2(13) . .
C4A N1A C5A 101.2(13) . .
C13A N1A C5A 102.5(13) . .
C19 N1A C5A 80.9(12) . .
C2A N1A C5A 78.3(13) . .
C7A N1A C5A 74.1(12) . .
C10A N1A C5A 99.5(13) . .
C4A N1A C11A 70.9(13) . .
C13A N1A C11A 81.8(14) . .
C19 N1A C11A 107.2(12) . .
C2A N1A C11A 99.1(15) . .
C7A N1A C11A 101.2(14) . .
C10A N1A C11A 85.2(13) . .
C5A N1A C11A 171.9(12) . .
C2B N1B C7B 119(2) . .
C2B N1B C4B 108.5(17) . .
C7B N1B C4B 106.4(16) . .
C2B N1B C11B 103.1(15) . .
C7B N1B C11B 99.3(17) . .
C4B N1B C11B 121.2(16) . .
C16X C15X N14X 147(4) . .
C18X N20X C19X 47(3) . .
C5 C1 N10 110.1(14) . .
N7 C2 C6 110.5(9) . .
N9 C3 C5 105.6(14) . .
N8 C4 C6 108.9(9) . .
C1 C5 C3 108.7(18) . .
C2 C6 C4 105.0(11) . .
C23 C7 N1 107.7(11) . .
N2 C8 C23 108.1(12) . .
C7 C23 C8 108.2(13) . .
C14 C14 C21 89.3(15) 4_575 .
C14 C14 N20 83.3(15) 4_575 4_575
C21 C14 N20 109(2) . 4_575
C14 C14 N4 68.1(11) 4_575 .
C21 C14 N4 104(3) . .
N20 C14 N4 15.6(14) 4_575 .
C14 C14 N20 54.3(12) 4_575 .
C21 C14 N20 105(2) . .
N20 C14 N20 29.0(18) 4_575 .
N4 C14 N20 14.2(11) . .
C14 C14 C21 49.3(12) 4_575 4_575
C21 C14 C21 40.0(19) . 4_575
N20 C14 C21 100(2) 4_575 4_575
N4 C14 C21 87(2) . 4_575
N20 C14 C21 79.7(17) . 4_575
N1A C19 C9A 118.6(17) . .
C21 C21 C14 90.7(15) 4_575 .
C21 C21 C24 67.7(10) 4_575 .
C14 C21 C24 99(2) . .
C21 C21 C38 94.8(19) 4_575 4_575
C14 C21 C38 116(3) . 4_575
C24 C21 C38 31.7(19) . 4_575
C21 C21 C14 49.3(13) 4_575 4_575
C14 C21 C14 41(2) . 4_575
C24 C21 C14 82.1(18) . 4_575
C38 C21 C14 113(2) 4_575 4_575
N1A C2A C3A 103.0(14) . .
C2A C3A C4A 66.9(12) . .
N1A C4A C3A 101.9(16) . .
C6A C5A N1A 107.4(15) . .
C5A C6A C7A 76.3(13) . .
N1A C7A C6A 101.9(14) . .
C10A C9A C19 62.2(15) . .
C9A C10A N1A 121.0(18) . .
C12A C11A N1A 102.3(19) . .
C11A C12A C13A 76.5(14) . .
N1A C13A C12A 99.4(14) . .
N1B C2B C3B 112(2) . .
C5B C4B C6B 45(3) . .
C5B C4B N1B 93(2) . .
C6B C4B N1B 116.0(18) . .
C8B C7B N1B 110(2) . .
C14B C11B N1B 100.6(18) . .
N3X C2X C1X 178(4) . .
C19X C18X N20X 71(5) . .
C18X C19X N20X 62(4) . .
N21Z C22Z C23Z 98(5) . .
C22Z C23Z C22Z 129(5) . 4_575
N4 B1 N2 108.6(16) . .
N4 B1 N2 108.6(16) . 4_575
N2 B1 N2 108.8(17) . 4_575
N4 B1 N20 16.6(12) . 4_575
N2 B1 N20 96.5(14) . 4_575
N2 B1 N20 124(2) 4_575 4_575
N4 B1 N20 16.6(12) . .
N2 B1 N20 124(2) . .
N2 B1 N20 96.5(14) 4_575 .
N20 B1 N20 32(2) 4_575 .
N10 B2 N8 110.0(8) . .
N10 B2 N8 110.0(8) . 4_575
N8 B2 N8 105.7(13) . 4_575
C38 C24 C38 111(8) 4_575 .
C38 C24 N3 100(3) 4_575 .
C38 C24 N3 128(4) . .
C38 C24 N3 128(4) 4_575 4_575
C38 C24 N3 100(3) . 4_575
N3 C24 N3 30.7(15) . 4_575
C38 C24 C21 117(4) 4_575 4_575
C38 C24 C21 80(3) . 4_575
N3 C24 C21 122(3) . 4_575
N3 C24 C21 109(2) 4_575 4_575
C38 C24 C21 80(3) 4_575 .
C38 C24 C21 117(4) . .
N3 C24 C21 109(2) . .
N3 C24 C21 122(3) 4_575 .
C21 C24 C21 45(2) 4_575 .
N20 N20 N3 85.7(12) 4_575 4_575
N20 N20 C14 96.7(15) 4_575 4_575
N3 N20 C14 106(2) 4_575 4_575
N20 N20 N3 60.9(11) 4_575 .
N3 N20 N3 24.8(12) 4_575 .
C14 N20 N3 107(2) 4_575 .
N20 N20 B1 73.9(10) 4_575 .
N3 N20 B1 118.7(19) 4_575 .
C14 N20 B1 133(3) 4_575 .
N3 N20 B1 107.7(17) . .
N20 N20 C14 54.3(12) 4_575 .
N3 N20 C14 100(2) 4_575 .
C14 N20 C14 42.4(19) 4_575 .
N3 N20 C14 84.8(17) . .
B1 N20 C14 111.5(19) . .
C24 C38 C38 34(4) . 4_575
C24 C38 N3 48(3) . 4_575
C38 C38 N3 76.2(18) 4_575 4_575
C24 C38 C21 68(3) . 4_575
C38 C38 C21 85.2(19) 4_575 4_575
N3 C38 C21 88(3) 4_575 4_575
C24 C38 N3 31(3) . .
C38 C38 N3 56.7(15) 4_575 .
N3 C38 N3 19.6(11) 4_575 .
C21 C38 N3 87(3) 4_575 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo2 N7 2.252(8) .
Mo2 N7 2.252(8) 4_575
Mo2 N9 2.277(13) .
Mo2 S3 2.362(5) .
Mo2 S4 2.369(3) 4_575
Mo2 S4 2.369(3) .
Mo2 Fe4 2.692(2) .
Mo2 Fe3 2.7221(17) 4_575
Mo2 Fe3 2.7221(17) .
Mo1 N1 2.227(10) .
Mo1 N1 2.227(10) 4_575
Mo1 N3 2.271(11) 4_575
Mo1 N3 2.271(11) .
Mo1 S2 2.346(3) .
Mo1 S1 2.376(3) 4_575
Mo1 S1 2.376(3) .
Mo1 Fe2 2.718(3) .
Mo1 Fe1 2.7194(17) .
Mo1 Fe1 2.7194(17) 4_575
Se1 Fe1 2.301(2) .
Se1 Fe3 2.302(2) .
Fe4 S4 2.258(3) .
Fe4 S4 2.258(3) 4_575
Fe4 S8 2.278(5) .
Fe4 S5 2.351(4) .
Fe4 Fe3 2.716(3) .
Fe4 Fe3 2.716(3) 4_575
Fe3 S4 2.244(3) .
Fe3 S3 2.272(3) .
Fe3 S5 2.390(3) .
Fe3 Fe1 2.7171(19) .
Fe3 Fe3 2.753(3) 4_575
Fe1 S1 2.255(3) .
Fe1 S2 2.258(4) .
Fe1 S5 2.378(4) .
Fe1 Fe2 2.730(2) .
Fe1 Fe1 2.765(3) 4_575
Fe2 S1 2.259(4) .
Fe2 S1 2.259(4) 4_575
Fe2 S7 2.323(6) 4_575
Fe2 S7 2.323(6) .
Fe2 S5 2.369(3) .
Fe2 Fe1 2.730(2) 4_575
S2 Fe1 2.258(4) 4_575
S3 Fe3 2.272(3) 4_575
S5 Fe1 2.378(3) 4_575
S5 Fe3 2.390(3) 4_575
S7 S7 0.876(9) 4_575
N7 C2 1.327(14) .
N7 N8 1.357(10) .
N8 C4 1.335(15) .
N8 B2 1.573(15) .
N9 N10 1.330(14) .
N9 C3 1.33(2) .
N10 C1 1.36(2) .
N10 B2 1.48(2) .
N1 C7 1.370(15) .
N1 N2 1.387(12) .
N2 C8 1.309(17) .
N2 B1 1.536(18) .
N3 N3 0.65(3) 4_575
N3 C24 1.23(3) .
N3 N4 1.28(5) .
N3 N20 1.36(3) 4_575
N3 N20 1.55(3) .
N3 C38 1.62(5) 4_575
N3 C38 1.89(5) .
N4 N20 0.44(3) 4_575
N4 N3 1.28(5) 4_575
N4 B1 1.52(6) .
N4 C14 1.60(4) 4_575
N4 C14 1.60(4) .
N1A C4A 1.39(2) .
N1A C13A 1.43(2) .
N1A C19 1.47(2) .
N1A C2A 1.49(3) .
N1A C7A 1.52(2) .
N1A C10A 1.61(3) .
N1A C5A 1.74(2) .
N1A C11A 1.75(3) .
N1B C2B 1.47(3) .
N1B C7B 1.47(4) .
N1B C4B 1.50(2) .
N1B C11B 1.90(3) .
N3X C2X 1.00(5) .
C15X C16X 1.47(6) .
C15X N14X 1.74(7) .
N20X C18X 0.92(6) .
N20X C19X 0.99(4) .
N21Z C22Z 1.01(6) .
C1 C5 1.26(2) .
C2 C6 1.353(14) .
C3 C5 1.39(2) .
C4 C6 1.384(17) .
C7 C23 1.361(19) .
C8 C23 1.365(19) .
C14 C14 1.19(5) 4_575
C14 C21 1.36(4) .
C14 N20 1.43(3) 4_575
C14 N20 1.75(3) .
C14 C21 1.80(4) 4_575
C19 C9A 1.54(3) .
C21 C21 1.16(5) 4_575
C21 C24 1.53(3) .
C21 C38 1.62(5) 4_575
C21 C14 1.80(4) 4_575
C2A C3A 1.76(3) .
C3A C4A 1.87(3) .
C5A C6A 1.41(3) .
C6A C7A 1.75(3) .
C9A C10A 1.36(3) .
C11A C12A 1.48(3) .
C12A C13A 1.86(3) .
C2B C3B 1.52(4) .
C4B C5B 1.39(6) .
C4B C6B 1.49(4) .
C7B C8B 1.45(4) .
C11B C14B 1.47(4) .
C1X C2X 1.23(5) .
C18X C19X 0.76(5) .
C22Z C23Z 1.75(6) .
C23Z C22Z 1.75(6) 4_575
B1 N2 1.536(18) 4_575
B1 N20 1.54(4) 4_575
B1 N20 1.54(4) .
B2 N8 1.573(15) 4_575
C21Y C21Y 1.05(6) 4_575
C24 C38 0.86(5) 4_575
C24 C38 0.86(5) .
C24 N3 1.23(3) 4_575
C24 C21 1.53(3) 4_575
N20 N20 0.85(5) 4_575
N20 N3 1.36(3) 4_575
N20 C14 1.43(3) 4_575
C38 C38 1.42(9) 4_575
C38 N3 1.62(5) 4_575
C38 C21 1.62(5) 4_575
