#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:28:19 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179142 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/03/4310381.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_4310381
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)4[Tp2Mo2Fe6S8(C4H5N2)4]3MeCN
_chemical_formula_sum            'C72 H119 B2 Fe6 Mo2 N27 S8'
_chemical_formula_weight         2168.44
_chemical_melting_point          ?
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.785(5)
_cell_angle_beta                 99.337(5)
_cell_angle_gamma                97.038(5)
_cell_formula_units_Z            1
_cell_length_a                   11.960(3)
_cell_length_b                   14.424(4)
_cell_length_c                   15.357(4)
_cell_measurement_temperature    193(2)
_cell_volume                     2514.6(11)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.288
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            'dark green '
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8794
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.423
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0781P)²+2.8015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6856
_reflns_number_total             8794
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic030259t_06.cif
_cod_data_source_block           (Et4N)4[Tp2Mo2Fe6S8(C4H5N2)4]3MeCN
_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 
;
_cod_original_cell_volume        2514.5(11)
_cod_database_code               4310381
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N18 N 1.007(3) 0.606(2) 0.379(2) 0.068(8) Uiso 0.17 1 d P . .
Mo1 Mo 0.44181(3) 0.21376(3) 0.19401(2) 0.03488(13) Uani 1 1 d . . .
Fe1 Fe 0.60504(6) 0.21925(5) 0.08960(5) 0.03984(18) Uani 1 1 d . . .
Fe2 Fe 0.46997(6) 0.05474(4) 0.07421(4) 0.03732(17) Uani 1 1 d . . .
Fe3 Fe 0.39169(6) 0.18940(4) 0.00755(4) 0.03930(18) Uani 1 1 d . . .
S1 S 0.60446(10) 0.13435(8) 0.19815(8) 0.0414(3) Uani 1 1 d . . .
S2 S 0.48448(10) 0.32952(8) 0.10950(8) 0.0408(3) Uani 1 1 d . . .
S3 S 0.29548(10) 0.10035(8) 0.08568(8) 0.0415(3) Uani 1 1 d . . .
S4 S 0.53489(13) 0.10557(8) -0.05300(8) 0.0486(3) Uani 1 1 d . . .
N1 N 0.3057(4) 0.2988(3) 0.2378(3) 0.0460(9) Uani 1 1 d . . .
N2 N 0.2984(4) 0.3276(3) 0.3270(3) 0.0552(11) Uani 1 1 d . . .
N3 N 0.5457(4) 0.3152(3) 0.3231(3) 0.0482(10) Uani 1 1 d . . .
N4 N 0.5014(4) 0.3394(3) 0.4000(3) 0.0567(11) Uani 1 1 d . . .
N5 N 0.3901(4) 0.1388(3) 0.2976(3) 0.0461(10) Uani 1 1 d . . .
N6 N 0.3649(4) 0.1876(3) 0.3771(3) 0.0537(11) Uani 1 1 d . . .
N7 N 0.3109(5) 0.1928(4) -0.1172(3) 0.0732(15) Uani 1 1 d . . .
N8 N 0.2543(7) 0.1369(7) -0.3707(5) 0.129(3) Uani 1 1 d . . .
N9 N 0.7556(4) 0.2707(4) 0.0625(4) 0.0683(14) Uani 1 1 d . . .
N11 N 0.5987(4) 0.3450(3) 0.7869(3) 0.0535(11) Uani 1 1 d . . .
N12 N 0.9730(4) 0.0780(3) 0.2348(4) 0.0652(13) Uani 1 1 d . . .
N13 N 0.8258(10) 0.1811(9) 0.5513(9) 0.175(5) Uani 1 1 d . . .
N16 N 1.021(4) 0.518(4) 0.434(3) 0.119(15) Uiso 0.17 1 d P . .
N17 N 1.024(4) 0.457(3) 0.499(3) 0.098(12) Uiso 0.17 1 d P . .
B1 B 0.3771(7) 0.2980(5) 0.4004(4) 0.0609(17) Uani 1 1 d . . .
H1 H 0.358(5) 0.322(4) 0.460(4) 0.073 Uiso 1 1 calc . . .
C1 C 0.2299(4) 0.3386(4) 0.1922(4) 0.0531(13) Uani 1 1 d . . .
H1A H 0.2156 0.3301 0.1294 0.064 Uiso 1 1 calc R . .
C2 C 0.1740(5) 0.3957(4) 0.2522(5) 0.0627(16) Uani 1 1 d . . .
H2 H 0.1181 0.4322 0.2376 0.075 Uiso 1 1 calc R . .
C3 C 0.2188(5) 0.3861(4) 0.3353(4) 0.0586(14) Uani 1 1 d . . .
H3 H 0.1983 0.4149 0.3895 0.070 Uiso 1 1 calc R . .
C4 C 0.6554(5) 0.3565(4) 0.3441(4) 0.0583(14) Uani 1 1 d . . .
H4 H 0.7062 0.3515 0.3041 0.070 Uiso 1 1 calc R . .
C5 C 0.6833(6) 0.4086(5) 0.4352(4) 0.0755(18) Uani 1 1 d . . .
H5 H 0.7539 0.4445 0.4669 0.091 Uiso 1 1 calc R . .
C6 C 0.5837(6) 0.3952(5) 0.4671(4) 0.0726(18) Uani 1 1 d . . .
H6 H 0.5746 0.4208 0.5262 0.087 Uiso 1 1 calc R . .
C7 C 0.3734(5) 0.0456(4) 0.2970(4) 0.0528(13) Uani 1 1 d . . .
H7 H 0.3852 -0.0036 0.2506 0.063 Uiso 1 1 calc R . .
C8 C 0.3358(6) 0.0319(5) 0.3752(4) 0.0675(16) Uani 1 1 d . . .
H8 H 0.3179 -0.0260 0.3911 0.081 Uiso 1 1 calc R . .
C9 C 0.3313(6) 0.1232(5) 0.4236(4) 0.0665(16) Uani 1 1 d . . .
H9 H 0.3087 0.1384 0.4795 0.080 Uiso 1 1 calc R . .
C10 C 0.2318(5) 0.2371(5) -0.1471(4) 0.0690(17) Uani 1 1 d . . .
C11 C 0.1840(8) 0.3002(6) -0.0702(5) 0.100(2) Uani 1 1 d . . .
H11A H 0.1318 0.2597 -0.0476 0.149 Uiso 1 1 calc R . .
H11B H 0.1442 0.3459 -0.0941 0.149 Uiso 1 1 calc R . .
H11C H 0.2463 0.3340 -0.0216 0.149 Uiso 1 1 calc R . .
C12 C 0.1803(7) 0.2409(6) -0.2311(5) 0.096(3) Uani 1 1 d . . .
H12A H 0.1915 0.3074 -0.2354 0.116 Uiso 1 1 calc R . .
H12B H 0.0984 0.2195 -0.2390 0.116 Uiso 1 1 calc R . .
C13 C 0.2259(8) 0.1786(8) -0.3097(6) 0.118(4) Uani 1 1 d . . .
C14 C 0.8274(5) 0.3521(7) 0.0907(6) 0.094(3) Uani 1 1 d . . .
C15 C 0.8016(8) 0.4281(6) 0.1646(7) 0.115(3) Uani 1 1 d . . .
C16 C 0.9346(8) 0.3583(10) 0.0462(8) 0.148(5) Uani 1 1 d . . .
C18 C 0.5534(6) 0.4226(5) 0.7466(4) 0.0764(19) Uani 1 1 d . . .
H18A H 0.5930 0.4846 0.7847 0.092 Uiso 1 1 calc R . .
H18B H 0.5739 0.4165 0.6872 0.092 Uiso 1 1 calc R . .
C19 C 0.4276(7) 0.4235(5) 0.7355(6) 0.105(3) Uani 1 1 d . . .
H19A H 0.3868 0.3650 0.6936 0.157 Uiso 1 1 calc R . .
H19B H 0.4096 0.4776 0.7123 0.157 Uiso 1 1 calc R . .
H19C H 0.4052 0.4285 0.7934 0.157 Uiso 1 1 calc R . .
C20 C 0.5801(6) 0.3561(4) 0.8841(4) 0.0725(17) Uani 1 1 d . . .
H20A H 0.4981 0.3480 0.8830 0.087 Uiso 1 1 calc R . .
H20B H 0.6091 0.3044 0.9071 0.087 Uiso 1 1 calc R . .
C21 C 0.6353(8) 0.4499(5) 0.9495(4) 0.088(2) Uani 1 1 d . . .
H21A H 0.7157 0.4614 0.9480 0.132 Uiso 1 1 calc R . .
H21B H 0.6260 0.4474 1.0099 0.132 Uiso 1 1 calc R . .
H21C H 0.5997 0.5011 0.9326 0.132 Uiso 1 1 calc R . .
C22 C 0.5313(7) 0.2446(5) 0.7380(5) 0.090(2) Uani 1 1 d . . .
H22A H 0.5617 0.1982 0.7685 0.108 Uiso 1 1 calc R . .
H22B H 0.4519 0.2436 0.7446 0.108 Uiso 1 1 calc R . .
C23 C 0.5336(9) 0.2126(7) 0.6400(6) 0.124(3) Uani 1 1 d . . .
H23A H 0.4892 0.2493 0.6068 0.186 Uiso 1 1 calc R . .
H23B H 0.5016 0.1455 0.6182 0.186 Uiso 1 1 calc R . .
H23C H 0.6115 0.2224 0.6314 0.186 Uiso 1 1 calc R . .
C24 C 0.7213(6) 0.3499(6) 0.7823(6) 0.089(2) Uani 1 1 d . . .
H24A H 0.7628 0.4108 0.8216 0.107 Uiso 1 1 calc R . .
H24B H 0.7296 0.3500 0.7205 0.107 Uiso 1 1 calc R . .
C25 C 0.7785(8) 0.2678(8) 0.8099(7) 0.129(4) Uani 1 1 d . . .
H25A H 0.7595 0.2593 0.8663 0.193 Uiso 1 1 calc R . .
H25B H 0.8603 0.2839 0.8173 0.193 Uiso 1 1 calc R . .
H25C H 0.7513 0.2092 0.7634 0.193 Uiso 1 1 calc R . .
C26 C 0.9110(7) 0.0311(6) 0.2937(6) 0.090(2) Uani 1 1 d . . .
H26A H 0.8433 0.0603 0.3019 0.108 Uiso 1 1 calc R . .
H26B H 0.8854 -0.0365 0.2635 0.108 Uiso 1 1 calc R . .
C27 C 0.9811(9) 0.0391(8) 0.3826(7) 0.133(4) Uani 1 1 d . . .
H27A H 1.0446 0.0052 0.3753 0.199 Uiso 1 1 calc R . .
H27B H 0.9355 0.0115 0.4193 0.199 Uiso 1 1 calc R . .
H27C H 1.0096 0.1058 0.4117 0.199 Uiso 1 1 calc R . .
C28 C 1.0795(5) 0.0360(5) 0.2181(5) 0.0739(18) Uani 1 1 d . . .
H28A H 1.1142 0.0674 0.1770 0.089 Uiso 1 1 calc R . .
H28B H 1.1341 0.0510 0.2754 0.089 Uiso 1 1 calc R . .
C29 C 1.0599(7) -0.0706(5) 0.1789(7) 0.108(3) Uani 1 1 d . . .
H29A H 1.0206 -0.1025 0.2167 0.162 Uiso 1 1 calc R . .
H29B H 1.1325 -0.0920 0.1764 0.162 Uiso 1 1 calc R . .
H29C H 1.0141 -0.0858 0.1186 0.162 Uiso 1 1 calc R . .
C30 C 0.8853(5) 0.0604(5) 0.1434(5) 0.0743(18) Uani 1 1 d . . .
H30A H 0.8612 -0.0085 0.1191 0.089 Uiso 1 1 calc R . .
H30B H 0.8180 0.0880 0.1559 0.089 Uiso 1 1 calc R . .
C31 C 0.9309(7) 0.1022(6) 0.0713(5) 0.088(2) Uani 1 1 d . . .
H31A H 0.9552 0.1704 0.0944 0.131 Uiso 1 1 calc R . .
H31B H 0.8713 0.0900 0.0181 0.131 Uiso 1 1 calc R . .
H31C H 0.9949 0.0726 0.0556 0.131 Uiso 1 1 calc R . .
C32 C 1.0108(5) 0.1858(4) 0.2731(4) 0.0602(14) Uani 1 1 d . . .
H32A H 1.0695 0.1961 0.3275 0.072 Uiso 1 1 calc R . .
H32B H 1.0461 0.2115 0.2289 0.072 Uiso 1 1 calc R . .
C33 C 0.9182(5) 0.2424(4) 0.2967(5) 0.0727(17) Uani 1 1 d . . .
H33A H 0.8604 0.2346 0.2432 0.109 Uiso 1 1 calc R . .
H33B H 0.9507 0.3093 0.3200 0.109 Uiso 1 1 calc R . .
H33C H 0.8842 0.2194 0.3421 0.109 Uiso 1 1 calc R . .
C34 C 0.7472(9) 0.1500(8) 0.4956(7) 0.104(3) Uani 1 1 d . . .
C35 C 0.6542(8) 0.1037(9) 0.4284(5) 0.124(4) Uani 1 1 d . . .
H35A H 0.6485 0.1362 0.3800 0.186 Uiso 1 1 calc R . .
H35B H 0.5854 0.1043 0.4531 0.186 Uiso 1 1 calc R . .
H35C H 0.6637 0.0383 0.4050 0.186 Uiso 1 1 calc R . .
C36 C 0.9778(16) 0.5755(14) 0.4331(13) 0.101(5) Uiso 0.50 1 d P . .
C37 C 0.9204(13) 0.6543(11) 0.4295(10) 0.081(4) Uiso 0.50 1 d P . .
C17 C 0.904(2) 0.490(2) 0.1726(17) 0.145(8) Uiso 0.50 1 d P . .
C171 C 0.972(2) 0.442(2) 0.0807(18) 0.146(8) Uiso 0.50 1 d P . .
N101 N 0.977(2) 0.564(2) 0.201(2) 0.205(10) Uiso 0.50 1 d P . .
N10 N 1.036(2) 0.527(2) 0.1097(19) 0.199(10) 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'
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
C36 N18 C37 62.2(19) . . ?
C36 N18 N16 37(2) . . ?
C37 N18 N16 99(3) . . ?
N5 Mo1 N1 80.35(15) . . ?
N5 Mo1 N3 79.52(16) . . ?
N1 Mo1 N3 80.49(15) . . ?
N5 Mo1 S1 87.53(11) . . ?
N1 Mo1 S1 161.97(11) . . ?
N3 Mo1 S1 84.24(11) . . ?
N5 Mo1 S3 86.65(12) . . ?
N1 Mo1 S3 88.85(11) . . ?
N3 Mo1 S3 163.74(12) . . ?
S1 Mo1 S3 103.81(5) . . ?
N5 Mo1 S2 164.84(11) . . ?
N1 Mo1 S2 86.74(11) . . ?
N3 Mo1 S2 90.60(11) . . ?
S1 Mo1 S2 103.02(4) . . ?
S3 Mo1 S2 101.08(5) . . ?
N5 Mo1 Fe2 96.57(10) . . ?
N1 Mo1 Fe2 141.89(11) . . ?
N3 Mo1 Fe2 136.72(11) . . ?
S1 Mo1 Fe2 52.48(4) . . ?
S3 Mo1 Fe2 53.06(4) . . ?
S2 Mo1 Fe2 98.50(4) . . ?
N5 Mo1 Fe1 139.86(11) . . ?
N1 Mo1 Fe1 139.18(10) . . ?
N3 Mo1 Fe1 97.66(12) . . ?
S1 Mo1 Fe1 52.50(3) . . ?
S3 Mo1 Fe1 98.43(4) . . ?
S2 Mo1 Fe1 52.44(3) . . ?
Fe2 Mo1 Fe1 58.33(2) . . ?
N5 Mo1 Fe3 138.22(11) . . ?
N1 Mo1 Fe3 101.31(10) . . ?
N3 Mo1 Fe3 142.22(11) . . ?
S1 Mo1 Fe3 96.63(3) . . ?
S3 Mo1 Fe3 51.92(3) . . ?
S2 Mo1 Fe3 52.25(3) . . ?
Fe2 Mo1 Fe3 56.63(2) . . ?
Fe1 Mo1 Fe3 56.44(3) . . ?
N9 Fe1 S1 119.08(14) . . ?
N9 Fe1 S2 113.95(16) . . ?
S1 Fe1 S2 109.80(5) . . ?
N9 Fe1 S4 97.04(18) . . ?
S1 Fe1 S4 106.38(5) . . ?
S2 Fe1 S4 109.19(5) . . ?
N9 Fe1 Fe3 135.33(14) . . ?
S1 Fe1 Fe3 104.04(4) . . ?
S2 Fe1 Fe3 55.66(4) . . ?
S4 Fe1 Fe3 57.64(4) . . ?
N9 Fe1 Fe2 141.05(17) . . ?
S1 Fe1 Fe2 54.12(4) . . ?
S2 Fe1 Fe2 102.98(4) . . ?
S4 Fe1 Fe2 57.79(3) . . ?
Fe3 Fe1 Fe2 59.28(3) . . ?
N9 Fe1 Mo1 154.22(18) . . ?
S1 Fe1 Mo1 55.83(3) . . ?
S2 Fe1 Mo1 56.14(3) . . ?
S4 Fe1 Mo1 108.67(4) . . ?
Fe3 Fe1 Mo1 62.51(3) . . ?
Fe2 Fe1 Mo1 60.34(2) . . ?
S4 Fe2 S1 110.01(5) 2_655 . ?
S4 Fe2 S3 113.02(5) 2_655 . ?
S1 Fe2 S3 110.69(5) . . ?
S4 Fe2 S4 109.15(4) 2_655 . ?
S1 Fe2 S4 104.96(5) . . ?
S3 Fe2 S4 108.69(5) . . ?
S4 Fe2 Fe3 145.22(5) 2_655 . ?
S1 Fe2 Fe3 104.60(4) . . ?
S3 Fe2 Fe3 55.23(4) . . ?
S4 Fe2 Fe3 57.06(4) . . ?
S4 Fe2 Fe1 143.72(5) 2_655 . ?
S1 Fe2 Fe1 54.65(4) . . ?
S3 Fe2 Fe1 103.26(4) . . ?
S4 Fe2 Fe1 55.70(4) . . ?
Fe3 Fe2 Fe1 59.43(3) . . ?
S4 Fe2 Mo1 142.96(4) 2_655 . ?
S1 Fe2 Mo1 56.38(3) . . ?
S3 Fe2 Mo1 56.27(3) . . ?
S4 Fe2 Mo1 107.77(4) . . ?
Fe3 Fe2 Mo1 62.92(3) . . ?
Fe1 Fe2 Mo1 61.33(3) . . ?
S4 Fe2 Fe2 57.71(4) 2_655 2_655 ?
S1 Fe2 Fe2 120.95(5) . 2_655 ?
S3 Fe2 Fe2 127.61(5) . 2_655 ?
S4 Fe2 Fe2 51.43(4) . 2_655 ?
Fe3 Fe2 Fe2 101.14(4) . 2_655 ?
Fe1 Fe2 Fe2 99.37(4) . 2_655 ?
Mo1 Fe2 Fe2 159.01(4) . 2_655 ?
N7 Fe3 S3 117.56(15) . . ?
N7 Fe3 S2 120.01(15) . . ?
S3 Fe3 S2 107.28(5) . . ?
N7 Fe3 S4 92.41(18) . . ?
S3 Fe3 S4 110.13(5) . . ?
S2 Fe3 S4 107.86(5) . . ?
N7 Fe3 Fe2 133.31(17) . . ?
S3 Fe3 Fe2 55.56(4) . . ?
S2 Fe3 Fe2 104.22(4) . . ?
S4 Fe3 Fe2 58.27(3) . . ?
N7 Fe3 Fe1 134.51(16) . . ?
S3 Fe3 Fe1 105.04(4) . . ?
S2 Fe3 Fe1 55.17(4) . . ?
S4 Fe3 Fe1 56.70(4) . . ?
Fe2 Fe3 Fe1 61.29(3) . . ?
N7 Fe3 Mo1 160.84(18) . . ?
S3 Fe3 Mo1 55.32(4) . . ?
S2 Fe3 Mo1 55.43(3) . . ?
S4 Fe3 Mo1 106.73(4) . . ?
Fe2 Fe3 Mo1 60.45(2) . . ?
Fe1 Fe3 Mo1 61.05(2) . . ?
Fe2 S1 Fe1 71.23(4) . . ?
Fe2 S1 Mo1 71.14(4) . . ?
Fe1 S1 Mo1 71.67(4) . . ?
Fe1 S2 Fe3 69.17(4) . . ?
Fe1 S2 Mo1 71.41(4) . . ?
Fe3 S2 Mo1 72.32(4) . . ?
Fe3 S3 Fe2 69.21(4) . . ?
Fe3 S3 Mo1 72.76(4) . . ?
Fe2 S3 Mo1 70.67(4) . . ?
Fe2 S4 Fe1 123.99(6) 2_655 . ?
Fe2 S4 Fe3 123.51(6) 2_655 . ?
Fe1 S4 Fe3 65.66(4) . . ?
Fe2 S4 Fe2 70.85(4) 2_655 . ?
Fe1 S4 Fe2 66.52(4) . . ?
Fe3 S4 Fe2 64.67(4) . . ?
C1 N1 N2 106.4(4) . . ?
C1 N1 Mo1 131.7(3) . . ?
N2 N1 Mo1 121.6(3) . . ?
C3 N2 N1 109.5(5) . . ?
C3 N2 B1 129.4(5) . . ?
N1 N2 B1 121.0(4) . . ?
C4 N3 N4 106.9(4) . . ?
C4 N3 Mo1 130.9(4) . . ?
N4 N3 Mo1 122.0(3) . . ?
C6 N4 N3 109.1(5) . . ?
C6 N4 B1 130.6(5) . . ?
N3 N4 B1 120.2(4) . . ?
C7 N5 N6 106.8(4) . . ?
C7 N5 Mo1 131.0(3) . . ?
N6 N5 Mo1 122.2(3) . . ?
C9 N6 N5 108.7(4) . . ?
C9 N6 B1 130.9(5) . . ?
N5 N6 B1 120.4(4) . . ?
C10 N7 Fe3 134.6(5) . . ?
C14 N9 Fe1 135.4(6) . . ?
C24 N11 C18 108.4(5) . . ?
C24 N11 C20 111.6(5) . . ?
C18 N11 C20 111.0(5) . . ?
C24 N11 C22 110.9(5) . . ?
C18 N11 C22 112.0(5) . . ?
C20 N11 C22 103.0(5) . . ?
C26 N12 C28 112.4(5) . . ?
C26 N12 C32 113.5(5) . . ?
C28 N12 C32 106.8(4) . . ?
C26 N12 C30 105.1(5) . . ?
C28 N12 C30 110.3(5) . . ?
C32 N12 C30 108.8(5) . . ?
C36 N16 N17 65(4) . 2_766 ?
C36 N16 N17 127(5) . . ?
N17 N16 N17 63(4) 2_766 . ?
C36 N16 N18 39(2) . . ?
N17 N16 N18 103(4) 2_766 . ?
N17 N16 N18 166(5) . . ?
C36 N17 N16 49(3) 2_766 2_766 ?
C36 N17 N17 116(5) 2_766 2_766 ?
N16 N17 N17 67(4) 2_766 2_766 ?
C36 N17 N16 166(4) 2_766 . ?
N16 N17 N16 117(4) 2_766 . ?
N17 N17 N16 51(3) 2_766 . ?
N2 B1 N4 108.2(5) . . ?
N2 B1 N6 109.0(5) . . ?
N4 B1 N6 108.1(5) . . ?
N1 C1 C2 110.3(5) . . ?
C3 C2 C1 105.0(5) . . ?
C2 C3 N2 108.8(5) . . ?
N3 C4 C5 110.1(6) . . ?
C6 C5 C4 104.6(6) . . ?
N4 C6 C5 109.3(6) . . ?
N5 C7 C8 110.8(5) . . ?
C9 C8 C7 104.3(5) . . ?
N6 C9 C8 109.3(5) . . ?
N7 C10 C12 134.1(8) . . ?
N7 C10 C11 113.5(6) . . ?
C12 C10 C11 112.5(7) . . ?
C10 C12 C13 113.9(8) . . ?
N8 C13 C12 174.8(11) . . ?
N9 C14 C15 117.7(6) . . ?
N9 C14 C16 116.0(10) . . ?
C15 C14 C16 126.3(9) . . ?
C17 C15 C14 93.7(13) . . ?
C171 C16 C14 97.3(19) . . ?
C19 C18 N11 117.1(6) . . ?
C21 C20 N11 115.6(5) . . ?
C23 C22 N11 115.7(7) . . ?
N11 C24 C25 115.5(7) . . ?
C27 C26 N12 112.8(7) . . ?
C29 C28 N12 115.1(6) . . ?
C31 C30 N12 114.6(5) . . ?
C33 C32 N12 116.0(5) . . ?
N13 C34 C35 174.5(13) . . ?
N16 C36 N18 104(4) . . ?
N16 C36 N17 66(3) . 2_766 ?
N18 C36 N17 163(3) . 2_766 ?
N16 C36 C37 178(4) . . ?
N18 C36 C37 74(2) . . ?
N17 C36 C37 116(3) 2_766 . ?
C36 C37 N18 43.8(13) . . ?
N101 C17 C15 158(3) . . ?
C16 C171 N10 165(3) . . ?
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 N5 2.236(4) . ?
Mo1 N1 2.255(4) . ?
Mo1 N3 2.256(4) . ?
Mo1 S1 2.3746(13) . ?
Mo1 S3 2.3782(13) . ?
Mo1 S2 2.3869(12) . ?
Mo1 Fe2 2.6984(9) . ?
Mo1 Fe1 2.7244(9) . ?
Mo1 Fe3 2.7620(10) . ?
Fe1 N9 2.004(4) . ?
Fe1 S1 2.2768(13) . ?
Fe1 S2 2.2786(13) . ?
Fe1 S4 2.3803(15) . ?
Fe1 Fe3 2.5946(11) . ?
Fe1 Fe2 2.6429(10) . ?
Fe2 S4 2.2548(14) 2_655 ?
Fe2 S1 2.2616(15) . ?
Fe2 S3 2.2854(15) . ?
Fe2 S4 2.4380(13) . ?
Fe2 Fe3 2.5907(10) . ?
Fe2 Fe2 2.7243(13) 2_655 ?
Fe3 N7 2.015(5) . ?
Fe3 S3 2.2762(13) . ?
Fe3 S2 2.2921(14) . ?
Fe3 S4 2.4055(15) . ?
S4 Fe2 2.2548(14) 2_655 ?
N1 C1 1.319(6) . ?
N1 N2 1.361(6) . ?
N2 C3 1.349(7) . ?
N2 B1 1.519(9) . ?
N3 C4 1.329(7) . ?
N3 N4 1.365(6) . ?
N4 C6 1.336(7) . ?
N4 B1 1.534(9) . ?
N5 C7 1.332(6) . ?
N5 N6 1.366(5) . ?
N6 C9 1.352(7) . ?
N6 B1 1.537(8) . ?
N7 C10 1.284(8) . ?
N8 C13 1.123(12) . ?
N9 C14 1.309(10) . ?
N11 C24 1.473(8) . ?
N11 C18 1.508(7) . ?
N11 C20 1.522(7) . ?
N11 C22 1.532(8) . ?
N12 C26 1.481(8) . ?
N12 C28 1.510(7) . ?
N12 C32 1.518(7) . ?
N12 C30 1.560(8) . ?
N13 C34 1.133(13) . ?
N16 C36 1.03(5) . ?
N18 C36 1.10(3) . ?
N18 C37 1.53(3) . ?
N18 N16 1.68(6) . ?
N16 N17 1.24(6) 2_766 ?
N16 N17 1.47(6) . ?
N17 C36 1.23(4) 2_766 ?
N17 N16 1.24(6) 2_766 ?
N17 N17 1.42(8) 2_766 ?
C1 C2 1.404(7) . ?
C2 C3 1.346(9) . ?
C4 C5 1.398(8) . ?
C5 C6 1.369(10) . ?
C7 C8 1.394(7) . ?
C8 C9 1.374(9) . ?
C10 C12 1.353(8) . ?
C10 C11 1.556(10) . ?
C12 C13 1.554(14) . ?
C14 C15 1.494(13) . ?
C14 C16 1.550(13) . ?
C15 C17 1.40(3) . ?
C16 C171 1.20(3) . ?
C18 C19 1.489(10) . ?
C20 C21 1.497(9) . ?
C22 C23 1.479(11) . ?
C24 C25 1.541(11) . ?
C26 C27 1.454(12) . ?
C28 C29 1.496(10) . ?
C30 C31 1.516(10) . ?
C32 C33 1.499(8) . ?
C34 C35 1.374(13) . ?
C36 N17 1.23(4) 2_766 ?
C36 C37 1.41(2) . ?
C17 N101 1.24(3) . ?
C171 N10 1.30(3) . ?
