#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:24:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179109 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/71/4307158.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_4307158
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         'C44 H82 B Fe3 Mo N11 S4'
_chemical_formula_sum            'C44 H82 B Fe3 Mo N11 S4'
_chemical_formula_weight         1161.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.934(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1891(15)
_cell_length_b                   40.210(5)
_cell_length_c                   12.596(3)
_cell_measurement_reflns_used    24104
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      21.41
_cell_measurement_theta_min      2.229
_cell_volume                     5612.9(17)
_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  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24104
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    1.167
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_correction_T_min  0.8001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.533
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         5868
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          3.483
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0729P)²+24.4057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                4819
_reflns_number_total             5868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061704ysi20060908_111817_1.cif
_cod_data_source_block           (Bu4N)2[(Tp)MoFe3S4(CN)3]
_cod_original_cell_volume        5612.7(17)
_cod_database_code               4307158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.43406(6) 0.135042(15) 0.08168(5) 0.0336(2) Uani 1 1 d . . .
Fe1 Fe 0.39565(11) 0.11359(3) 0.27788(9) 0.0467(3) Uani 1 1 d . . .
Fe3 Fe 0.27969(10) 0.16667(3) 0.19339(9) 0.0465(3) Uani 1 1 d . . .
Fe2 Fe 0.22439(10) 0.10667(3) 0.11506(10) 0.0477(3) Uani 1 1 d . . .
S4 S 0.48012(18) 0.16276(5) 0.24646(15) 0.0424(5) Uani 1 1 d . . .
S3 S 0.23533(18) 0.15326(5) 0.02021(16) 0.0455(5) Uani 1 1 d . . .
S1 S 0.40559(19) 0.07988(5) 0.13472(16) 0.0430(5) Uani 1 1 d . . .
N4 N 0.4395(6) 0.11577(14) -0.0843(5) 0.0387(15) Uani 1 1 d . . .
N6 N 0.6305(5) 0.12360(14) 0.0932(5) 0.0380(15) Uani 1 1 d . . .
N9 N 0.6950(6) 0.13029(16) 0.0120(5) 0.0469(17) Uani 1 1 d . . .
N7 N 0.5306(6) 0.12377(15) -0.1415(5) 0.0443(16) Uani 1 1 d . . .
N8 N 0.5789(6) 0.17977(16) -0.0642(5) 0.0446(17) Uani 1 1 d . . .
C3 C 0.2434(7) 0.2137(2) 0.2300(6) 0.047(2) Uani 1 1 d . . .
N5 N 0.4957(6) 0.18088(15) 0.0048(5) 0.0409(16) Uani 1 1 d . . .
C1 C 0.4583(9) 0.0930(2) 0.4220(7) 0.056(2) Uani 1 1 d . . .
C5 C 0.4018(9) 0.0932(2) -0.2466(7) 0.057(2) Uani 1 1 d . . .
H5 H 0.3629 0.0812 -0.3066 0.068 Uiso 1 1 calc R . .
C8 C 0.5248(8) 0.2320(2) -0.0532(7) 0.057(2) Uani 1 1 d . . .
H8 H 0.5185 0.2554 -0.0636 0.068 Uiso 1 1 calc R . .
C10 C 0.7084(8) 0.11046(19) 0.1714(7) 0.050(2) Uani 1 1 d . . .
H10 H 0.6885 0.1038 0.2392 0.059 Uiso 1 1 calc R . .
C9 C 0.5972(8) 0.2104(2) -0.0994(6) 0.055(2) Uani 1 1 d . . .
H9 H 0.6513 0.2163 -0.1482 0.066 Uiso 1 1 calc R . .
C7 C 0.4629(8) 0.21271(19) 0.0117(6) 0.049(2) Uani 1 1 d . . .
H7 H 0.4058 0.2208 0.0547 0.058 Uiso 1 1 calc R . .
N3 N 0.2300(7) 0.2406(2) 0.2497(6) 0.064(2) Uani 1 1 d . . .
C2 C 0.0989(8) 0.0730(2) 0.0563(8) 0.062(3) Uani 1 1 d . . .
C4 C 0.3625(8) 0.09731(19) -0.1474(6) 0.048(2) Uani 1 1 d . . .
H4 H 0.2905 0.0881 -0.1279 0.058 Uiso 1 1 calc R . .
N1 N 0.4935(8) 0.0826(2) 0.5036(7) 0.079(3) Uani 1 1 d . . .
C6 C 0.5077(8) 0.11016(19) -0.2392(6) 0.049(2) Uani 1 1 d . . .
H6 H 0.5573 0.1120 -0.2943 0.059 Uiso 1 1 calc R . .
B1 B 0.6332(9) 0.1462(2) -0.0912(8) 0.052(3) Uani 1 1 d . . .
H1A H 0.6929 0.1495 -0.1425 0.063 Uiso 1 1 calc R . .
N2 N 0.0310(8) 0.0534(2) 0.0243(9) 0.093(3) Uani 1 1 d . . .
C12 C 0.8094(8) 0.1208(2) 0.0395(8) 0.059(2) Uani 1 1 d . . .
H12 H 0.8720 0.1228 -0.0039 0.071 Uiso 1 1 calc R . .
C11 C 0.8212(8) 0.1077(2) 0.1409(9) 0.065(3) Uani 1 1 d . . .
H11 H 0.8919 0.0988 0.1813 0.078 Uiso 1 1 calc R . .
N2B N 0.4572(7) 0.2204(2) 0.5508(6) 0.070(2) Uani 1 1 d . . .
C15B C 0.2151(11) 0.1528(3) 0.5804(9) 0.095(4) Uani 1 1 d . . .
H15A H 0.2477 0.1372 0.5310 0.115 Uiso 1 1 calc R . .
H15B H 0.1966 0.1399 0.6431 0.115 Uiso 1 1 calc R . .
C4B C 0.7730(13) 0.1300(4) 0.5007(14) 0.153(6) Uani 1 1 d . . .
H4B1 H 0.7170 0.1113 0.5024 0.229 Uiso 1 1 calc R . .
H4B2 H 0.8543 0.1230 0.5317 0.229 Uiso 1 1 calc R . .
H4B3 H 0.7737 0.1371 0.4264 0.229 Uiso 1 1 calc R . .
C1B C 0.5695(9) 0.2012(2) 0.5952(7) 0.069(3) Uani 1 1 d . . .
H1B1 H 0.5550 0.1908 0.6634 0.083 Uiso 1 1 calc R . .
H1B2 H 0.6362 0.2174 0.6124 0.083 Uiso 1 1 calc R . .
C3B C 0.7307(10) 0.1600(3) 0.5683(9) 0.086(3) Uani 1 1 d . . .
H3B1 H 0.7270 0.1523 0.6423 0.103 Uiso 1 1 calc R . .
H3B2 H 0.7923 0.1778 0.5720 0.103 Uiso 1 1 calc R . .
C10B C 0.5794(9) 0.2614(3) 0.4513(8) 0.080(3) Uani 1 1 d . . .
H10A H 0.6554 0.2487 0.4688 0.096 Uiso 1 1 calc R . .
H10B H 0.5755 0.2781 0.5084 0.096 Uiso 1 1 calc R . .
C2B C 0.6114(11) 0.1744(3) 0.5244(8) 0.081(3) Uani 1 1 d . . .
H2B1 H 0.5506 0.1564 0.5155 0.097 Uiso 1 1 calc R . .
H2B2 H 0.6167 0.1839 0.4527 0.097 Uiso 1 1 calc R . .
C14B C 0.3115(10) 0.1786(3) 0.6185(8) 0.088(3) Uani 1 1 d . . .
H14A H 0.2793 0.1945 0.6674 0.106 Uiso 1 1 calc R . .
H14B H 0.3823 0.1673 0.6588 0.106 Uiso 1 1 calc R . .
C13B C 0.3500(9) 0.1972(2) 0.5251(7) 0.075(3) Uani 1 1 d . . .
H13A H 0.2805 0.2105 0.4911 0.090 Uiso 1 1 calc R . .
H13B H 0.3695 0.1808 0.4716 0.090 Uiso 1 1 calc R . .
C11B C 0.5792(11) 0.2794(3) 0.3420(9) 0.089(3) Uani 1 1 d . . .
H11A H 0.6572 0.2909 0.3413 0.107 Uiso 1 1 calc R . .
H11B H 0.5702 0.2627 0.2834 0.107 Uiso 1 1 calc R . .
N1A N 0.7460(7) 0.0157(2) 0.7539(8) 0.087(3) Uani 1 1 d . . .
C6A C 0.5341(9) -0.0053(2) 0.6988(9) 0.081(3) Uani 1 1 d . . .
H6A1 H 0.5279 -0.0112 0.7741 0.097 Uiso 1 1 calc R . .
H6A2 H 0.5655 -0.0250 0.6642 0.097 Uiso 1 1 calc R . .
C5A C 0.6199(8) 0.0227(3) 0.6967(10) 0.091(4) Uani 1 1 d . . .
H5A1 H 0.5870 0.0423 0.7301 0.109 Uiso 1 1 calc R . .
H5A2 H 0.6256 0.0284 0.6211 0.109 Uiso 1 1 calc R . .
C8A C 0.3187(10) -0.0258(3) 0.6337(11) 0.101(4) Uani 1 1 d . . .
H8A1 H 0.3402 -0.0424 0.5825 0.152 Uiso 1 1 calc R . .
H8A2 H 0.2377 -0.0172 0.6091 0.152 Uiso 1 1 calc R . .
H8A3 H 0.3198 -0.0362 0.7042 0.152 Uiso 1 1 calc R . .
C7A C 0.4108(10) 0.0030(3) 0.6420(13) 0.122(5) Uani 1 1 d . . .
H7A1 H 0.4189 0.0107 0.5686 0.147 Uiso 1 1 calc R . .
H7A2 H 0.3781 0.0218 0.6799 0.147 Uiso 1 1 calc R . .
S2 S 0.1943(2) 0.12647(6) 0.2779(2) 0.0648(7) Uani 1 1 d . . .
C5B C 0.4348(9) 0.2452(2) 0.6360(8) 0.075(3) Uani 1 1 d . . .
H5B1 H 0.4227 0.2327 0.7013 0.090 Uiso 1 1 calc R . .
H5B2 H 0.5088 0.2587 0.6538 0.090 Uiso 1 1 calc R . .
C9A C 0.7466(9) 0.0071(2) 0.8729(9) 0.078(3) Uani 1 1 d . . .
C10A C 0.6846(10) 0.0330(3) 0.9368(11) 0.092(4) Uani 1 1 d . . .
C6B C 0.3305(11) 0.2685(3) 0.6099(11) 0.105(4) Uani 1 1 d . . .
H6B1 H 0.2572 0.2555 0.5833 0.127 Uiso 1 1 calc R . .
H6B2 H 0.3471 0.2838 0.5521 0.127 Uiso 1 1 calc R . .
C1A C 0.8038(10) -0.0136(3) 0.7053(9) 0.087(3) Uiso 1 1 d . . .
H1A1 H 0.7633 -0.0338 0.7279 0.105 Uiso 1 1 calc R . .
H1A2 H 0.8883 -0.0146 0.7408 0.105 Uiso 1 1 calc R . .
C7B C 0.3076(11) 0.2886(4) 0.7068(13) 0.126(5) Uani 1 1 d . . .
H7B1 H 0.2343 0.3023 0.6870 0.151 Uiso 1 1 calc R . .
H7B2 H 0.2912 0.2731 0.7641 0.151 Uiso 1 1 calc R . .
C12B C 0.4809(12) 0.3035(3) 0.3234(11) 0.113(4) Uani 1 1 d . . .
H12A H 0.4045 0.2918 0.3027 0.170 Uiso 1 1 calc R . .
H12B H 0.4956 0.3187 0.2659 0.170 Uiso 1 1 calc R . .
H12C H 0.4766 0.3162 0.3893 0.170 Uiso 1 1 calc R . .
C16B C 0.1018(11) 0.1674(3) 0.5252(11) 0.109(4) Uani 1 1 d . . .
H16A H 0.0766 0.1858 0.5680 0.163 Uiso 1 1 calc R . .
H16B H 0.0386 0.1504 0.5164 0.163 Uiso 1 1 calc R . .
H16C H 0.1151 0.1757 0.4546 0.163 Uiso 1 1 calc R . .
C13A C 0.8171(10) 0.0473(4) 0.7397(15) 0.158(8) Uani 1 1 d . . .
H13C H 0.7999 0.0554 0.6649 0.190 Uiso 1 1 calc R . .
H13D H 0.7955 0.0650 0.7883 0.190 Uiso 1 1 calc R . .
C3A C 0.8663(15) -0.0516(4) 0.5444(13) 0.147(6) Uiso 1 1 d . . .
H3A1 H 0.8182 -0.0710 0.5618 0.177 Uiso 1 1 calc R . .
H3A2 H 0.8685 -0.0512 0.4661 0.177 Uiso 1 1 calc R . .
C4A C 0.9801(15) -0.0532(4) 0.5987(13) 0.157(6) Uiso 1 1 d . . .
H4A1 H 1.0099 -0.0761 0.5978 0.235 Uiso 1 1 calc R . .
H4A2 H 0.9790 -0.0461 0.6730 0.235 Uiso 1 1 calc R . .
H4A3 H 1.0332 -0.0384 0.5645 0.235 Uiso 1 1 calc R . .
C8B C 0.4058(15) 0.3104(4) 0.7494(13) 0.143(6) Uani 1 1 d . . .
H8B1 H 0.4766 0.2970 0.7769 0.215 Uiso 1 1 calc R . .
H8B2 H 0.3813 0.3238 0.8077 0.215 Uiso 1 1 calc R . .
H8B3 H 0.4260 0.3251 0.6924 0.215 Uiso 1 1 calc R . .
C11A C 0.6842(17) 0.0220(4) 1.0486(15) 0.141(6) Uani 1 1 d . . .
C2A C 0.8083(16) -0.0173(4) 0.5828(13) 0.151(6) Uiso 1 1 d . . .
H2A1 H 0.8550 0.0015 0.5594 0.181 Uiso 1 1 calc R . .
H2A2 H 0.7249 -0.0154 0.5450 0.181 Uiso 1 1 calc R . .
C15A C 1.0302(14) 0.0791(7) 0.7369(15) 0.201(11) Uani 1 1 d . . .
H15C H 1.1100 0.0801 0.7818 0.241 Uiso 1 1 calc R . .
H15D H 1.0426 0.0799 0.6606 0.241 Uiso 1 1 calc R . .
C16A C 0.965(2) 0.1035(4) 0.759(2) 0.29(2) Uani 1 1 d . . .
H16D H 0.9894 0.1105 0.8331 0.432 Uiso 1 1 calc R . .
H16E H 0.8800 0.0966 0.7496 0.432 Uiso 1 1 calc R . .
H16F H 0.9748 0.1221 0.7104 0.432 Uiso 1 1 calc R . .
C14A C 0.9460(18) 0.0383(6) 0.7661(17) 0.219(10) Uani 1 1 d . . .
H14C H 0.9674 0.0198 0.7203 0.263 Uiso 1 1 calc R . .
H14D H 0.9654 0.0317 0.8423 0.263 Uiso 1 1 calc R . .
C12A C 0.737(2) -0.0010(6) 1.0963(14) 0.262(15) Uani 1 1 d . . .
H12D H 0.8162 -0.0037 1.0723 0.393 Uiso 1 1 calc R . .
H12E H 0.6900 -0.0214 1.0819 0.393 Uiso 1 1 calc R . .
H12F H 0.7480 0.0036 1.1734 0.393 Uiso 1 1 calc R . .
C9B C 0.4727(9) 0.2379(2) 0.4472(7) 0.072(3) Uani 1 1 d . . .
H9B1 H 0.3982 0.2506 0.4233 0.086 Uiso 1 1 calc R . .
H9B2 H 0.4804 0.2207 0.3921 0.086 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
N6 Mo1 N5 80.7(2) . . ?
N6 Mo1 N4 80.5(2) . . ?
N5 Mo1 N4 80.3(2) . . ?
N6 Mo1 S4 86.91(16) . . ?
N5 Mo1 S4 87.04(16) . . ?
N4 Mo1 S4 163.40(17) . . ?
N6 Mo1 S1 87.59(16) . . ?
N5 Mo1 S1 164.42(17) . . ?
N4 Mo1 S1 87.77(16) . . ?
S4 Mo1 S1 102.61(7) . . ?
N6 Mo1 S3 163.27(16) . . ?
N5 Mo1 S3 86.29(17) . . ?
N4 Mo1 S3 86.97(16) . . ?
S4 Mo1 S3 102.93(7) . . ?
S1 Mo1 S3 103.11(7) . . ?
N6 Mo1 Fe3 139.52(15) . . ?
N5 Mo1 Fe3 95.48(17) . . ?
N4 Mo1 Fe3 138.92(16) . . ?
S4 Mo1 Fe3 52.61(6) . . ?
S1 Mo1 Fe3 100.09(6) . . ?
S3 Mo1 Fe3 51.94(6) . . ?
N6 Mo1 Fe2 140.73(16) . . ?
N5 Mo1 Fe2 138.12(17) . . ?
N4 Mo1 Fe2 97.81(17) . . ?
S4 Mo1 Fe2 98.78(6) . . ?
S1 Mo1 Fe2 53.19(6) . . ?
S3 Mo1 Fe2 51.91(6) . . ?
Fe3 Mo1 Fe2 58.88(4) . . ?
N6 Mo1 Fe1 98.86(16) . . ?
N5 Mo1 Fe1 139.08(16) . . ?
N4 Mo1 Fe1 140.40(16) . . ?
S4 Mo1 Fe1 52.26(6) . . ?
S1 Mo1 Fe1 52.78(5) . . ?
S3 Mo1 Fe1 97.86(6) . . ?
Fe3 Mo1 Fe1 58.63(4) . . ?
Fe2 Mo1 Fe1 58.07(4) . . ?
C1 Fe1 S4 114.5(3) . . ?
C1 Fe1 S1 114.7(2) . . ?
S4 Fe1 S1 108.48(8) . . ?
C1 Fe1 S2 107.9(3) . . ?
S4 Fe1 S2 103.67(9) . . ?
S1 Fe1 S2 106.75(10) . . ?
C1 Fe1 Fe2 141.4(3) . . ?
S4 Fe1 Fe2 103.60(7) . . ?
S1 Fe1 Fe2 54.97(6) . . ?
S2 Fe1 Fe2 54.31(7) . . ?
C1 Fe1 Fe3 141.1(2) . . ?
S4 Fe1 Fe3 54.17(6) . . ?
S1 Fe1 Fe3 103.73(7) . . ?
S2 Fe1 Fe3 52.77(7) . . ?
Fe2 Fe1 Fe3 60.37(4) . . ?
C1 Fe1 Mo1 150.2(3) . . ?
S4 Fe1 Mo1 55.66(5) . . ?
S1 Fe1 Mo1 55.53(5) . . ?
S2 Fe1 Mo1 101.89(7) . . ?
Fe2 Fe1 Mo1 60.70(4) . . ?
Fe3 Fe1 Mo1 60.41(4) . . ?
C3 Fe3 S2 117.6(2) . . ?
C3 Fe3 S3 115.3(2) . . ?
S2 Fe3 S3 103.86(10) . . ?
C3 Fe3 S4 102.8(2) . . ?
S2 Fe3 S4 106.45(9) . . ?
S3 Fe3 S4 110.50(8) . . ?
C3 Fe3 Fe1 140.7(2) . . ?
S2 Fe3 Fe1 55.93(7) . . ?
S3 Fe3 Fe1 103.21(7) . . ?
S4 Fe3 Fe1 53.97(6) . . ?
C3 Fe3 Fe2 154.5(2) . . ?
S2 Fe3 Fe2 54.68(7) . . ?
S3 Fe3 Fe2 53.66(6) . . ?
S4 Fe3 Fe2 102.63(7) . . ?
Fe1 Fe3 Fe2 59.39(4) . . ?
C3 Fe3 Mo1 137.0(2) . . ?
S2 Fe3 Mo1 104.83(7) . . ?
S3 Fe3 Mo1 56.51(6) . . ?
S4 Fe3 Mo1 55.85(6) . . ?
Fe1 Fe3 Mo1 60.96(4) . . ?
Fe2 Fe3 Mo1 60.57(4) . . ?
C2 Fe2 S3 117.0(3) . . ?
C2 Fe2 S2 112.6(3) . . ?
S3 Fe2 S2 102.41(9) . . ?
C2 Fe2 S1 106.6(2) . . ?
S3 Fe2 S1 109.93(8) . . ?
S2 Fe2 S1 107.99(9) . . ?
C2 Fe2 Fe1 139.0(3) . . ?
S3 Fe2 Fe1 103.96(7) . . ?
S2 Fe2 Fe1 55.88(7) . . ?
S1 Fe2 Fe1 54.68(6) . . ?
C2 Fe2 Fe3 149.8(2) . . ?
S3 Fe2 Fe3 53.69(6) . . ?
S2 Fe2 Fe3 53.08(7) . . ?
S1 Fe2 Fe3 103.39(7) . . ?
Fe1 Fe2 Fe3 60.24(4) . . ?
C2 Fe2 Mo1 143.6(3) . . ?
S3 Fe2 Mo1 56.51(6) . . ?
S2 Fe2 Mo1 103.52(8) . . ?
S1 Fe2 Mo1 55.68(6) . . ?
Fe1 Fe2 Mo1 61.23(4) . . ?
Fe3 Fe2 Mo1 60.55(4) . . ?
Fe1 S4 Fe3 71.86(7) . . ?
Fe1 S4 Mo1 72.08(7) . . ?
Fe3 S4 Mo1 71.54(7) . . ?
Fe2 S3 Fe3 72.64(8) . . ?
Fe2 S3 Mo1 71.58(7) . . ?
Fe3 S3 Mo1 71.55(7) . . ?
Fe1 S1 Fe2 70.35(7) . . ?
Fe1 S1 Mo1 71.69(6) . . ?
Fe2 S1 Mo1 71.13(6) . . ?
C4 N4 N7 106.7(6) . . ?
C4 N4 Mo1 131.2(5) . . ?
N7 N4 Mo1 122.0(5) . . ?
C10 N6 N9 106.0(6) . . ?
C10 N6 Mo1 131.9(5) . . ?
N9 N6 Mo1 122.1(5) . . ?
C12 N9 N6 109.8(7) . . ?
C12 N9 B1 130.3(8) . . ?
N6 N9 B1 120.0(6) . . ?
C6 N7 N4 109.1(6) . . ?
C6 N7 B1 131.3(7) . . ?
N4 N7 B1 119.6(6) . . ?
C9 N8 N5 109.4(7) . . ?
C9 N8 B1 130.9(7) . . ?
N5 N8 B1 119.7(6) . . ?
N3 C3 Fe3 175.8(8) . . ?
C7 N5 N8 106.9(6) . . ?
C7 N5 Mo1 131.1(6) . . ?
N8 N5 Mo1 122.0(5) . . ?
N1 C1 Fe1 177.7(8) . . ?
C6 C5 C4 105.1(7) . . ?
C9 C8 C7 105.6(7) . . ?
N6 C10 C11 110.9(8) . . ?
N8 C9 C8 108.5(7) . . ?
N5 C7 C8 109.6(8) . . ?
N2 C2 Fe2 178.0(9) . . ?
N4 C4 C5 110.3(8) . . ?
N7 C6 C5 108.8(7) . . ?
N7 B1 N9 109.5(7) . . ?
N7 B1 N8 108.2(7) . . ?
N9 B1 N8 109.0(7) . . ?
N9 C12 C11 108.5(8) . . ?
C12 C11 C10 104.8(8) . . ?
C5B N2B C1B 106.5(6) . . ?
C5B N2B C9B 110.8(7) . . ?
C1B N2B C9B 111.5(8) . . ?
C5B N2B C13B 110.7(8) . . ?
C1B N2B C13B 111.0(7) . . ?
C9B N2B C13B 106.4(6) . . ?
C16B C15B C14B 113.6(10) . . ?
N2B C1B C2B 117.0(7) . . ?
C2B C3B C4B 114.5(10) . . ?
C9B C10B C11B 110.8(8) . . ?
C3B C2B C1B 113.1(8) . . ?
C13B C14B C15B 111.0(8) . . ?
C14B C13B N2B 116.2(7) . . ?
C12B C11B C10B 111.1(10) . . ?
C1A N1A C5A 111.8(9) . . ?
C1A N1A C13A 110.0(10) . . ?
C5A N1A C13A 104.9(7) . . ?
C1A N1A C9A 105.9(7) . . ?
C5A N1A C9A 112.5(8) . . ?
C13A N1A C9A 111.8(10) . . ?
C5A C6A C7A 112.1(8) . . ?
C6A C5A N1A 114.4(8) . . ?
C6A C7A C8A 115.1(10) . . ?
Fe3 S2 Fe2 72.24(8) . . ?
Fe3 S2 Fe1 71.30(8) . . ?
Fe2 S2 Fe1 69.81(7) . . ?
C6B C5B N2B 117.3(9) . . ?
N1A C9A C10A 114.5(9) . . ?
C11A C10A C9A 110.7(9) . . ?
C5B C6B C7B 111.8(10) . . ?
N1A C1A C2A 123.4(10) . . ?
C8B C7B C6B 114.7(13) . . ?
C14A C13A N1A 106.1(12) . . ?
C4A C3A C2A 105.9(14) . . ?
C12A C11A C10A 129.6(14) . . ?
C1A C2A C3A 116.5(13) . . ?
C16A C15A C14A 107.4(16) . . ?
C13A C14A C15A 103.4(15) . . ?
N2B C9B C10B 116.4(7) . . ?
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 N6 2.231(6) . ?
Mo1 N5 2.235(6) . ?
Mo1 N4 2.238(6) . ?
Mo1 S4 2.349(2) . ?
Mo1 S1 2.3508(19) . ?
Mo1 S3 2.368(2) . ?
Mo1 Fe3 2.6928(13) . ?
Mo1 Fe2 2.6934(13) . ?
Mo1 Fe1 2.7073(13) . ?
Fe1 C1 2.030(9) . ?
Fe1 S4 2.250(2) . ?
Fe1 S1 2.271(2) . ?
Fe1 S2 2.312(3) . ?
Fe1 Fe2 2.6211(18) . ?
Fe1 Fe3 2.6438(16) . ?
Fe3 C3 2.003(9) . ?
Fe3 S2 2.223(3) . ?
Fe3 S3 2.235(2) . ?
Fe3 S4 2.255(2) . ?
Fe3 Fe2 2.6475(16) . ?
Fe2 C2 2.017(10) . ?
Fe2 S3 2.234(2) . ?
Fe2 S2 2.268(3) . ?
Fe2 S1 2.279(2) . ?
N4 C4 1.318(10) . ?
N4 N7 1.365(8) . ?
N6 C10 1.331(10) . ?
N6 N9 1.358(8) . ?
N9 C12 1.334(10) . ?
N9 B1 1.525(12) . ?
N7 C6 1.339(10) . ?
N7 B1 1.526(11) . ?
N8 C9 1.335(10) . ?
N8 N5 1.360(8) . ?
N8 B1 1.539(12) . ?
C3 N3 1.124(10) . ?
N5 C7 1.338(9) . ?
C1 N1 1.129(10) . ?
C5 C6 1.359(12) . ?
C5 C4 1.389(11) . ?
C8 C9 1.371(12) . ?
C8 C7 1.381(11) . ?
C10 C11 1.374(12) . ?
C2 N2 1.129(11) . ?
C12 C11 1.371(13) . ?
N2B C5B 1.511(12) . ?
N2B C1B 1.513(12) . ?
N2B C9B 1.513(11) . ?
N2B C13B 1.518(11) . ?
C15B C16B 1.481(15) . ?
C15B C14B 1.524(14) . ?
C4B C3B 1.587(16) . ?
C1B C2B 1.515(13) . ?
C3B C2B 1.489(14) . ?
C10B C9B 1.518(12) . ?
C10B C11B 1.555(13) . ?
C14B C13B 1.507(13) . ?
C11B C12B 1.461(15) . ?
N1A C1A 1.514(13) . ?
N1A C5A 1.519(12) . ?
N1A C13A 1.523(14) . ?
N1A C9A 1.537(13) . ?
C6A C5A 1.483(13) . ?
C6A C7A 1.502(15) . ?
C8A C7A 1.546(14) . ?
C5B C6B 1.497(14) . ?
C9A C10A 1.540(14) . ?
C10A C11A 1.478(19) . ?
C6B C7B 1.516(17) . ?
C1A C2A 1.558(17) . ?
C7B C8B 1.448(18) . ?
C13A C14A 1.48(2) . ?
C3A C4A 1.361(19) . ?
C3A C2A 1.62(2) . ?
C11A C12A 1.21(2) . ?
C15A C16A 1.27(2) . ?
C15A C14A 1.95(3) . ?
