#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307160.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_4307160
loop_
_publ_author_name
'Russell P. Pesavento'
'Curtis P. Berlinguette'
'R. H. Holm'
_publ_section_title
;
Stabilization of Reduced Molybdenum-Iron-Sulfur Single- and
Double-Cubane Clusters by Cyanide Ligation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              510
_journal_page_last               516
_journal_paper_doi               10.1021/ic061704y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         C66H118B2Fe6Mo2N26S8
_chemical_formula_sum            'C66 H118 B2 Fe6 Mo2 N26 S8'
_chemical_formula_weight         2080.94
_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                112.40(4)
_cell_angle_beta                 96.86(6)
_cell_angle_gamma                107.08(4)
_cell_formula_units_Z            1
_cell_length_a                   12.022(5)
_cell_length_b                   14.269(7)
_cell_length_c                   15.745(8)
_cell_measurement_reflns_used    16206
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.125
_cell_measurement_theta_min      2.905
_cell_volume                     2304(2)
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16206
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  0.7653
_exptl_absorpt_correction_T_min  0.6765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.601
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          1.756
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0586P)²+2.9483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                8185
_reflns_number_total             10852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061704ysi20060908_111817_3.cif
_cod_data_source_block           (Et4N)4[(Tp)2Mo2Fe6S8(CN)4].6MeCN
_cod_original_cell_volume        2303.8(19)
_cod_database_code               4307160
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
Mo1 Mo 0.80422(3) 0.47234(3) 0.25667(3) 0.02428(10) Uani 1 1 d . . .
Fe1 Fe 0.91471(6) 0.46268(5) 0.41305(5) 0.02568(15) Uani 1 1 d . . .
Fe3 Fe 0.89915(6) 0.64611(5) 0.43008(5) 0.02894(16) Uani 1 1 d . . .
Fe2 Fe 1.04584(6) 0.57372(5) 0.33737(5) 0.02773(16) Uani 1 1 d . . .
S1 S 0.92158(11) 0.36382(9) 0.49484(9) 0.0305(3) Uani 1 1 d . . .
S4 S 0.73843(11) 0.49257(10) 0.39686(9) 0.0292(2) Uani 1 1 d . . .
S3 S 0.94729(10) 0.38830(9) 0.26647(9) 0.0286(2) Uani 1 1 d . . .
S2 S 0.92744(11) 0.65327(10) 0.29226(9) 0.0309(3) Uani 1 1 d . . .
N3 N 0.6571(4) 0.3058(3) 0.1836(3) 0.0302(8) Uani 1 1 d . . .
N7 N 0.5739(4) 0.2728(4) 0.0998(3) 0.0353(9) Uani 1 1 d . . .
N8 N 0.5715(4) 0.4555(4) 0.1218(3) 0.0350(9) Uani 1 1 d . . .
N4 N 0.6480(4) 0.5138(4) 0.2108(3) 0.0340(9) Uani 1 1 d . . .
N6 N 0.8085(4) 0.4254(3) 0.1037(3) 0.0333(9) Uani 1 1 d . . .
N9 N 0.7060(4) 0.3777(4) 0.0314(3) 0.0355(9) Uani 1 1 d . . .
N1B N 0.2837(4) 0.3169(4) 0.2775(3) 0.0364(10) Uani 1 1 d . . .
C4 C 0.6124(5) 0.5949(4) 0.2570(4) 0.0368(11) Uani 1 1 d . . .
H4 H 0.6496 0.6480 0.3211 0.044 Uiso 1 1 calc R . .
C1 C 0.8798(5) 0.7862(4) 0.5179(4) 0.0362(11) Uani 1 1 d . . .
C2 C 1.2079(5) 0.6432(4) 0.3152(4) 0.0367(11) Uani 1 1 d . . .
N1 N 0.8658(5) 0.8646(4) 0.5626(4) 0.0480(12) Uani 1 1 d . . .
C10 C 0.6309(5) 0.2227(4) 0.2062(4) 0.0360(11) Uani 1 1 d . . .
H13 H 0.6739 0.2230 0.2611 0.043 Uiso 1 1 calc R . .
C3B C 0.2759(5) 0.4112(4) 0.3610(4) 0.0381(12) Uani 1 1 d . . .
H3B1 H 0.2040 0.4255 0.3406 0.046 Uiso 1 1 calc R . .
H3B2 H 0.2634 0.3887 0.4124 0.046 Uiso 1 1 calc R . .
N1A N 0.7277(4) 0.9984(4) 0.3719(4) 0.0444(11) Uani 1 1 d . . .
C6 C 0.4910(5) 0.5035(5) 0.1145(4) 0.0413(13) Uani 1 1 d . . .
H6 H 0.4289 0.4793 0.0591 0.050 Uiso 1 1 calc R . .
C1B C 0.3036(5) 0.3481(5) 0.1968(4) 0.0462(14) Uani 1 1 d . . .
H1B1 H 0.3814 0.4104 0.2197 0.055 Uiso 1 1 calc R . .
H1B2 H 0.3108 0.2860 0.1443 0.055 Uiso 1 1 calc R . .
N2 N 1.2924(4) 0.6869(4) 0.2995(4) 0.0530(13) Uani 1 1 d . . .
C12 C 0.4984(5) 0.1702(5) 0.0717(4) 0.0416(12) Uani 1 1 d . . .
H15 H 0.4332 0.1289 0.0159 0.050 Uiso 1 1 calc R . .
C5 C 0.5125(5) 0.5912(5) 0.1982(5) 0.0450(14) Uani 1 1 d . . .
H5 H 0.4696 0.6392 0.2134 0.054 Uiso 1 1 calc R . .
C7A C 0.7255(6) 1.1035(5) 0.4516(4) 0.0470(14) Uani 1 1 d . . .
H7A1 H 0.7198 1.0913 0.5091 0.056 Uiso 1 1 calc R . .
H7A2 H 0.8032 1.1637 0.4680 0.056 Uiso 1 1 calc R . .
C7 C 0.8992(5) 0.4306(4) 0.0631(4) 0.0378(11) Uani 1 1 d . . .
H7 H 0.9818 0.4603 0.0969 0.045 Uiso 1 1 calc R . .
C1A C 0.6148(5) 0.8993(5) 0.3489(5) 0.0556(16) Uani 1 1 d . . .
H1A1 H 0.5435 0.9114 0.3236 0.067 Uiso 1 1 calc R . .
H1A2 H 0.6199 0.8345 0.2981 0.067 Uiso 1 1 calc R . .
C11 C 0.5313(5) 0.1348(4) 0.1378(4) 0.0426(13) Uani 1 1 d . . .
H14 H 0.4940 0.0655 0.1367 0.051 Uiso 1 1 calc R . .
C7B C 0.1662(5) 0.2226(5) 0.2472(4) 0.0447(13) Uani 1 1 d . . .
H7B1 H 0.0997 0.2461 0.2323 0.054 Uiso 1 1 calc R . .
H7B2 H 0.1569 0.2054 0.3018 0.054 Uiso 1 1 calc R . .
C8 C 0.8579(5) 0.3871(5) -0.0346(4) 0.0439(13) Uani 1 1 d . . .
H8 H 0.9046 0.3814 -0.0796 0.053 Uiso 1 1 calc R . .
C5A C 0.7266(5) 1.0082(5) 0.2792(4) 0.0449(13) Uani 1 1 d . . .
H5A1 H 0.7188 0.9372 0.2288 0.054 Uiso 1 1 calc R . .
H5A2 H 0.6546 1.0236 0.2612 0.054 Uiso 1 1 calc R . .
C9 C 0.7352(5) 0.3540(5) -0.0522(4) 0.0422(12) Uani 1 1 d . . .
H9 H 0.6798 0.3200 -0.1132 0.051 Uiso 1 1 calc R . .
C3A C 0.8403(5) 0.9852(5) 0.4103(5) 0.0498(15) Uani 1 1 d . . .
H3A1 H 0.8325 0.9729 0.4675 0.060 Uiso 1 1 calc R . .
H3A2 H 0.9099 1.0539 0.4304 0.060 Uiso 1 1 calc R . .
C4B C 0.3841(6) 0.5163(5) 0.4014(4) 0.0499(14) Uani 1 1 d . . .
H4B1 H 0.4571 0.5024 0.4178 0.075 Uiso 1 1 calc R . .
H4B2 H 0.3745 0.5696 0.4588 0.075 Uiso 1 1 calc R . .
H4B3 H 0.3912 0.5450 0.3541 0.075 Uiso 1 1 calc R . .
C2B C 0.2063(6) 0.3789(6) 0.1572(4) 0.0522(15) Uani 1 1 d . . .
H2B1 H 0.1319 0.3143 0.1241 0.078 Uiso 1 1 calc R . .
H2B2 H 0.2324 0.4077 0.1125 0.078 Uiso 1 1 calc R . .
H2B3 H 0.1917 0.4347 0.2095 0.078 Uiso 1 1 calc R . .
C6A C 0.8369(6) 1.0956(5) 0.2825(5) 0.0530(15) Uani 1 1 d . . .
H6A1 H 0.8419 1.1672 0.3283 0.080 Uiso 1 1 calc R . .
H6A2 H 0.8312 1.0938 0.2192 0.080 Uiso 1 1 calc R . .
H6A3 H 0.9092 1.0824 0.3019 0.080 Uiso 1 1 calc R . .
C8A C 0.6257(6) 1.1393(6) 0.4283(5) 0.0624(18) Uani 1 1 d . . .
H8A1 H 0.6433 1.1727 0.3850 0.094 Uiso 1 1 calc R . .
H8A2 H 0.6187 1.1927 0.4869 0.094 Uiso 1 1 calc R . .
H8A3 H 0.5498 1.0761 0.3977 0.094 Uiso 1 1 calc R . .
C6B C 0.3889(6) 0.2526(6) 0.3823(5) 0.0609(18) Uani 1 1 d . . .
H6B1 H 0.3822 0.3093 0.4389 0.091 Uiso 1 1 calc R . .
H6B2 H 0.4638 0.2411 0.3977 0.091 Uiso 1 1 calc R . .
H6B3 H 0.3199 0.1845 0.3616 0.091 Uiso 1 1 calc R . .
C2A C 0.5956(7) 0.8750(6) 0.4326(6) 0.075(2) Uani 1 1 d . . .
H2A1 H 0.6671 0.8659 0.4601 0.113 Uiso 1 1 calc R . .
H2A2 H 0.5252 0.8077 0.4112 0.113 Uiso 1 1 calc R . .
H2A3 H 0.5823 0.9355 0.4809 0.113 Uiso 1 1 calc R . .
C8B C 0.1522(7) 0.1196(6) 0.1626(6) 0.076(2) Uani 1 1 d . . .
H8B1 H 0.1527 0.1332 0.1062 0.115 Uiso 1 1 calc R . .
H8B2 H 0.0757 0.0620 0.1516 0.115 Uiso 1 1 calc R . .
H8B3 H 0.2191 0.0965 0.1751 0.115 Uiso 1 1 calc R . .
C5B C 0.3903(5) 0.2879(5) 0.3039(5) 0.0524(16) Uani 1 1 d . . .
H5B1 H 0.3934 0.2285 0.2464 0.063 Uiso 1 1 calc R . .
H5B2 H 0.4651 0.3522 0.3231 0.063 Uiso 1 1 calc R . .
C4A C 0.8657(6) 0.8924(6) 0.3399(6) 0.065(2) Uani 1 1 d . . .
H4A1 H 0.7997 0.8234 0.3228 0.098 Uiso 1 1 calc R . .
H4A2 H 0.9414 0.8904 0.3685 0.098 Uiso 1 1 calc R . .
H4A3 H 0.8725 0.9033 0.2826 0.098 Uiso 1 1 calc R . .
C1S C 0.2852(6) 0.9217(5) 0.2489(5) 0.0576(16) Uani 1 1 d . . .
C2S C 0.1752(7) 0.8876(6) 0.2756(6) 0.0669(19) Uani 1 1 d . . .
H2S1 H 0.1693 0.9505 0.3268 0.100 Uiso 1 1 calc R . .
H2S2 H 0.1752 0.8320 0.2976 0.100 Uiso 1 1 calc R . .
H2S3 H 0.1061 0.8570 0.2204 0.100 Uiso 1 1 calc R . .
N1S N 0.3709(6) 0.9498(6) 0.2267(5) 0.0812(19) Uani 1 1 d . . .
B1 B 0.5818(5) 0.3508(5) 0.0520(4) 0.0378(13) Uani 1 1 d . . .
H1A H 0.516(5) 0.315(5) -0.008(4) 0.045 Uiso 1 1 calc . . .
C3S C 0.1207(7) 0.8487(6) 1.0118(6) 0.068(2) Uani 1 1 d . . .
C5S C 0.2198(6) 0.2326(7) 0.9235(5) 0.0656(19) Uani 1 1 d . . .
N3S N 0.2462(7) 0.1665(8) 0.9362(5) 0.095(2) Uani 1 1 d . . .
N2S N 0.0404(7) 0.8363(7) 1.0444(7) 0.104(3) Uani 1 1 d . . .
C4S C 0.2201(7) 0.8642(7) 0.9738(6) 0.081(2) Uani 1 1 d . . .
H4S1 H 0.2333 0.9277 0.9603 0.122 Uiso 1 1 calc R . .
H4S2 H 0.2048 0.7993 0.9147 0.122 Uiso 1 1 calc R . .
H4S3 H 0.2918 0.8766 1.0196 0.122 Uiso 1 1 calc R . .
C6S C 0.1869(8) 0.3149(7) 0.9066(6) 0.086(3) Uani 1 1 d . . .
H6S1 H 0.1395 0.2835 0.8405 0.129 Uiso 1 1 calc R . .
H6S2 H 0.2601 0.3761 0.9181 0.129 Uiso 1 1 calc R . .
H6S3 H 0.1388 0.3409 0.9497 0.129 Uiso 1 1 calc R . .
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
N4 Mo1 N3 79.30(16) . . ?
N4 Mo1 N6 82.16(16) . . ?
N3 Mo1 N6 78.81(16) . . ?
N4 Mo1 S2 86.29(12) . . ?
N3 Mo1 S2 161.61(11) . . ?
N6 Mo1 S2 88.02(13) . . ?
N4 Mo1 S4 86.05(12) . . ?
N3 Mo1 S4 87.27(12) . . ?
N6 Mo1 S4 163.18(11) . . ?
S2 Mo1 S4 103.19(7) . . ?
N4 Mo1 S3 165.21(12) . . ?
N3 Mo1 S3 89.05(11) . . ?
N6 Mo1 S3 86.71(12) . . ?
S2 Mo1 S3 103.07(6) . . ?
S4 Mo1 S3 102.59(6) . . ?
N4 Mo1 Fe3 96.61(13) . . ?
N3 Mo1 Fe3 140.09(11) . . ?
N6 Mo1 Fe3 140.49(11) . . ?
S2 Mo1 Fe3 52.60(6) . . ?
S4 Mo1 Fe3 52.82(5) . . ?
S3 Mo1 Fe3 98.17(7) . . ?
N4 Mo1 Fe2 138.48(11) . . ?
N3 Mo1 Fe2 141.80(11) . . ?
N6 Mo1 Fe2 97.98(12) . . ?
S2 Mo1 Fe2 52.35(5) . . ?
S4 Mo1 Fe2 98.79(7) . . ?
S3 Mo1 Fe2 52.77(5) . . ?
Fe3 Mo1 Fe2 57.62(7) . . ?
N4 Mo1 Fe1 138.47(11) . . ?
N3 Mo1 Fe1 100.60(12) . . ?
N6 Mo1 Fe1 139.05(11) . . ?
S2 Mo1 Fe1 97.76(7) . . ?
S4 Mo1 Fe1 52.68(4) . . ?
S3 Mo1 Fe1 52.44(5) . . ?
Fe3 Mo1 Fe1 56.98(5) . . ?
Fe2 Mo1 Fe1 57.39(5) . . ?
S1 Fe1 S3 113.04(6) . . ?
S1 Fe1 S4 112.97(6) . . ?
S3 Fe1 S4 109.09(7) . . ?
S1 Fe1 S1 105.56(7) . 2_766 ?
S3 Fe1 S1 107.30(8) . 2_766 ?
S4 Fe1 S1 108.59(7) . 2_766 ?
S1 Fe1 Fe3 142.18(5) . . ?
S3 Fe1 Fe3 104.53(6) . . ?
S4 Fe1 Fe3 55.34(6) . . ?
S1 Fe1 Fe3 57.16(5) 2_766 . ?
S1 Fe1 Fe2 142.46(5) . . ?
S3 Fe1 Fe2 55.27(6) . . ?
S4 Fe1 Fe2 104.32(5) . . ?
S1 Fe1 Fe2 56.42(5) 2_766 . ?
Fe3 Fe1 Fe2 60.31(4) . . ?
S1 Fe1 Mo1 147.64(5) . . ?
S3 Fe1 Mo1 56.17(5) . . ?
S4 Fe1 Mo1 55.78(5) . . ?
S1 Fe1 Mo1 106.80(7) 2_766 . ?
Fe3 Fe1 Mo1 61.18(5) . . ?
Fe2 Fe1 Mo1 61.17(5) . . ?
S1 Fe1 Fe1 55.35(6) . 2_766 ?
S3 Fe1 Fe1 124.48(6) . 2_766 ?
S4 Fe1 Fe1 125.70(6) . 2_766 ?
S1 Fe1 Fe1 50.21(6) 2_766 2_766 ?
Fe3 Fe1 Fe1 99.62(7) . 2_766 ?
Fe2 Fe1 Fe1 99.21(6) . 2_766 ?
Mo1 Fe1 Fe1 157.01(4) . 2_766 ?
C1 Fe3 S2 109.90(15) . . ?
C1 Fe3 S4 112.77(16) . . ?
S2 Fe3 S4 109.62(8) . . ?
C1 Fe3 S1 108.65(17) . 2_766 ?
S2 Fe3 S1 106.52(7) . 2_766 ?
S4 Fe3 S1 109.19(7) . 2_766 ?
C1 Fe3 Fe1 145.65(15) . . ?
S2 Fe3 Fe1 104.36(6) . . ?
S4 Fe3 Fe1 55.48(5) . . ?
S1 Fe3 Fe1 57.66(6) 2_766 . ?
C1 Fe3 Fe2 142.83(15) . . ?
S2 Fe3 Fe2 54.73(5) . . ?
S4 Fe3 Fe2 104.40(6) . . ?
S1 Fe3 Fe2 56.54(5) 2_766 . ?
Fe1 Fe3 Fe2 60.26(4) . . ?
C1 Fe3 Mo1 143.52(15) . . ?
S2 Fe3 Mo1 56.06(5) . . ?
S4 Fe3 Mo1 56.08(7) . . ?
S1 Fe3 Mo1 107.74(7) 2_766 . ?
Fe1 Fe3 Mo1 61.84(5) . . ?
Fe2 Fe3 Mo1 61.39(5) . . ?
C2 Fe2 S2 103.81(15) . . ?
C2 Fe2 S3 120.84(16) . . ?
S2 Fe2 S3 109.80(7) . . ?
C2 Fe2 S1 106.41(18) . 2_766 ?
S2 Fe2 S1 107.22(7) . 2_766 ?
S3 Fe2 S1 108.02(8) . 2_766 ?
C2 Fe2 Fe1 151.34(15) . . ?
S2 Fe2 Fe1 103.79(5) . . ?
S3 Fe2 Fe1 54.93(5) . . ?
S1 Fe2 Fe1 57.53(7) 2_766 . ?
C2 Fe2 Fe3 135.58(15) . . ?
S2 Fe2 Fe3 54.88(5) . . ?
S3 Fe2 Fe3 103.53(6) . . ?
S1 Fe2 Fe3 57.16(6) 2_766 . ?
Fe1 Fe2 Fe3 59.43(4) . . ?
C2 Fe2 Mo1 144.16(16) . . ?
S2 Fe2 Mo1 55.93(5) . . ?
S3 Fe2 Mo1 56.20(6) . . ?
S1 Fe2 Mo1 107.91(8) 2_766 . ?
Fe1 Fe2 Mo1 61.43(4) . . ?
Fe3 Fe2 Mo1 60.99(5) . . ?
Fe1 S1 Fe2 126.74(7) . 2_766 ?
Fe1 S1 Fe3 125.71(7) . 2_766 ?
Fe2 S1 Fe3 66.30(7) 2_766 2_766 ?
Fe1 S1 Fe1 74.44(7) . 2_766 ?
Fe2 S1 Fe1 66.05(7) 2_766 2_766 ?
Fe3 S1 Fe1 65.18(7) 2_766 2_766 ?
Fe3 S4 Fe1 69.18(6) . . ?
Fe3 S4 Mo1 71.09(7) . . ?
Fe1 S4 Mo1 71.54(6) . . ?
Fe1 S3 Fe2 69.80(7) . . ?
Fe1 S3 Mo1 71.39(6) . . ?
Fe2 S3 Mo1 71.03(6) . . ?
Fe2 S2 Fe3 70.39(6) . . ?
Fe2 S2 Mo1 71.73(6) . . ?
Fe3 S2 Mo1 71.35(7) . . ?
C10 N3 N7 106.8(4) . . ?
C10 N3 Mo1 131.1(4) . . ?
N7 N3 Mo1 122.1(3) . . ?
C12 N7 N3 109.5(4) . . ?
C12 N7 B1 130.7(5) . . ?
N3 N7 B1 119.8(4) . . ?
C6 N8 N4 108.4(4) . . ?
C6 N8 B1 131.3(5) . . ?
N4 N8 B1 120.2(4) . . ?
C4 N4 N8 106.8(4) . . ?
C4 N4 Mo1 130.8(4) . . ?
N8 N4 Mo1 122.4(3) . . ?
C7 N6 N9 106.1(4) . . ?
C7 N6 Mo1 131.6(4) . . ?
N9 N6 Mo1 122.3(3) . . ?
C9 N9 N6 109.4(4) . . ?
C9 N9 B1 130.0(5) . . ?
N6 N9 B1 120.4(4) . . ?
C7B N1B C5B 111.4(4) . . ?
C7B N1B C3B 106.5(4) . . ?
C5B N1B C3B 111.7(4) . . ?
C7B N1B C1B 111.1(4) . . ?
C5B N1B C1B 105.9(4) . . ?
C3B N1B C1B 110.3(4) . . ?
N4 C4 C5 110.7(5) . . ?
N1 C1 Fe3 176.2(5) . . ?
N2 C2 Fe2 173.4(5) . . ?
N3 C10 C11 110.2(5) . . ?
C4B C3B N1B 115.5(4) . . ?
C3A N1A C5A 112.7(5) . . ?
C3A N1A C1A 111.6(4) . . ?
C5A N1A C1A 105.1(5) . . ?
C3A N1A C7A 105.2(4) . . ?
C5A N1A C7A 111.1(4) . . ?
C1A N1A C7A 111.3(5) . . ?
N8 C6 C5 109.9(5) . . ?
C2B C1B N1B 115.4(4) . . ?
N7 C12 C11 108.4(5) . . ?
C6 C5 C4 104.1(5) . . ?
C8A C7A N1A 115.8(5) . . ?
N6 C7 C8 111.1(5) . . ?
C2A C1A N1A 114.5(6) . . ?
C12 C11 C10 105.1(5) . . ?
N1B C7B C8B 115.9(5) . . ?
C9 C8 C7 104.9(5) . . ?
C6A C5A N1A 114.7(5) . . ?
N9 C9 C8 108.5(5) . . ?
N1A C3A C4A 113.8(5) . . ?
C6B C5B N1B 115.3(5) . . ?
N1S C1S C2S 178.4(8) . . ?
N8 B1 N9 109.5(4) . . ?
N8 B1 N7 108.7(4) . . ?
N9 B1 N7 107.1(4) . . ?
N2S C3S C4S 178.9(10) . . ?
N3S C5S C6S 179.4(9) . . ?
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 N4 2.248(4) . ?
Mo1 N3 2.250(5) . ?
Mo1 N6 2.251(4) . ?
Mo1 S2 2.372(2) . ?
Mo1 S4 2.3763(17) . ?
Mo1 S3 2.3895(15) . ?
Mo1 Fe3 2.709(3) . ?
Mo1 Fe2 2.719(2) . ?
Mo1 Fe1 2.7260(17) . ?
Fe1 S1 2.2545(16) . ?
Fe1 S3 2.2801(19) . ?
Fe1 S4 2.2855(16) . ?
Fe1 S1 2.414(3) 2_766 ?
Fe1 Fe3 2.5928(16) . ?
Fe1 Fe2 2.6146(16) . ?
Fe1 Fe1 2.827(3) 2_766 ?
Fe3 C1 2.050(5) . ?
Fe3 S2 2.2713(18) . ?
Fe3 S4 2.282(2) . ?
Fe3 S1 2.4002(19) 2_766 ?
Fe3 Fe2 2.6158(16) . ?
Fe2 C2 2.048(5) . ?
Fe2 S2 2.2673(16) . ?
Fe2 S3 2.290(2) . ?
Fe2 S1 2.383(2) 2_766 ?
S1 Fe2 2.383(2) 2_766 ?
S1 Fe3 2.4002(19) 2_766 ?
S1 Fe1 2.414(3) 2_766 ?
N3 C10 1.328(6) . ?
N3 N7 1.377(6) . ?
N7 C12 1.338(7) . ?
N7 B1 1.551(7) . ?
N8 C6 1.356(6) . ?
N8 N4 1.362(6) . ?
N8 B1 1.532(8) . ?
N4 C4 1.333(6) . ?
N6 C7 1.327(6) . ?
N6 N9 1.364(6) . ?
N9 C9 1.347(7) . ?
N9 B1 1.534(7) . ?
N1B C7B 1.506(7) . ?
N1B C5B 1.517(7) . ?
N1B C3B 1.518(6) . ?
N1B C1B 1.520(7) . ?
C4 C5 1.401(7) . ?
C1 N1 1.147(6) . ?
C2 N2 1.135(7) . ?
C10 C11 1.396(8) . ?
C3B C4B 1.508(8) . ?
N1A C3A 1.508(7) . ?
N1A C5A 1.518(7) . ?
N1A C1A 1.529(7) . ?
N1A C7A 1.556(7) . ?
C6 C5 1.357(9) . ?
C1B C2B 1.512(8) . ?
C12 C11 1.384(8) . ?
C7A C8A 1.495(8) . ?
C7 C8 1.381(8) . ?
C1A C2A 1.512(10) . ?
C7B C8B 1.506(9) . ?
C8 C9 1.368(8) . ?
C5A C6A 1.510(9) . ?
C3A C4A 1.508(9) . ?
C6B C5B 1.501(9) . ?
C1S N1S 1.138(9) . ?
C1S C2S 1.440(10) . ?
C3S N2S 1.146(10) . ?
C3S C4S 1.397(10) . ?
C5S N3S 1.156(10) . ?
C5S C6S 1.446(12) . ?
