#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:00:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179358 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/55/4325533.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_4325533
loop_
_publ_author_name
'Bin Xi'
'R. H. Holm'
_publ_section_title
;
 The [MoFe3S4]2+ Oxidation State: Synthesis, Substitution Reactions, and
 Structures of Phosphine-Ligated Cubane-Type Clusters with the S = 2
 Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6280
_journal_page_last               6288
_journal_paper_doi               10.1021/ic200641k
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C87 H140 B4 Fe9 Mo3 N18 P6 S13'
_chemical_formula_weight         2874.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           147
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   17.021(3)
_cell_length_b                   17.021(3)
_cell_length_c                   23.450(5)
_cell_measurement_reflns_used    7541
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.22
_cell_volume                     5883.6(19)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS,2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS,2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS,2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62651
_diffrn_reflns_theta_full        25.73
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.7679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            BLACK
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             2932
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.977
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7479
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0675P)²+42.8997P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1959
_reflns_number_gt                4750
_reflns_number_total             7479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200641k_si_001_11.cif
_cod_data_source_block           Tris
_cod_original_cell_volume        5884(2)
_cod_database_code               4325533
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.72209(5) 0.74280(4) 0.16913(4) 0.0403(2) Uani 1 1 d . . .
Fe1 Fe 0.85506(8) 0.89965(8) 0.21261(6) 0.0419(3) Uani 1 1 d . . .
Fe2 Fe 0.74348(9) 0.77185(10) 0.28187(6) 0.0556(4) Uani 1 1 d . A .
Fe3 Fe 0.68430(8) 0.86061(8) 0.22183(6) 0.0502(4) Uani 1 1 d . A .
S1 S 1.0000 1.0000 0.19070(19) 0.0459(10) Uani 1 3 d S . .
S2 S 0.78555(18) 0.91955(18) 0.29153(12) 0.0646(7) Uani 1 1 d . . .
S3 S 0.60822(15) 0.71128(16) 0.23917(12) 0.0564(7) Uani 1 1 d . . .
S4 S 0.76200(13) 0.89047(13) 0.14016(10) 0.0407(5) Uani 1 1 d . . .
S5 S 0.84517(14) 0.76244(14) 0.22546(10) 0.0455(5) Uani 1 1 d . . .
N1 n 0.6096(4) 0.6918(5) 0.1045(4) 0.0500(19) Uani 1 1 d . . .
N2 n 0.6025(5) 0.6358(5) 0.0609(4) 0.060(2) Uani 1 1 d . . .
N3 n 0.8012(4) 0.7420(4) 0.0944(3) 0.0412(16) Uani 1 1 d . . .
N4 n 0.7661(5) 0.6750(5) 0.0533(3) 0.0499(19) Uani 1 1 d . . .
N5 n 0.6780(5) 0.5939(5) 0.1663(4) 0.055(2) Uani 1 1 d . . .
N6 n 0.6589(5) 0.5487(5) 0.1148(4) 0.061(2) Uani 1 1 d . . .
C1 C 0.5417(6) 0.7091(6) 0.0967(5) 0.062(3) Uani 1 1 d . . .
H1 H 0.5299 0.7473 0.1205 0.074 Uiso 1 1 calc R . .
C1A C 0.3176(10) 0.5640(7) 0.4561(6) 0.150(3) Uani 1 1 d G . .
C2A C 0.2510(9) 0.5122(9) 0.4163(5) 0.150(3) Uani 1 1 d G . .
H2A H 0.2120 0.5326 0.4021 0.180 Uiso 1 1 calc R . .
C3A C 0.2415(8) 0.4306(9) 0.3973(5) 0.150(3) Uani 1 1 d G . .
H3A H 0.1960 0.3952 0.3701 0.180 Uiso 1 1 calc R . .
C4A C 0.2985(10) 0.4007(7) 0.4180(5) 0.150(3) Uani 1 1 d G . .
H4A H 0.2920 0.3449 0.4050 0.180 Uiso 1 1 calc R . .
C5A C 0.3651(9) 0.4525(9) 0.4578(5) 0.150(3) Uani 1 1 d G . .
H5A H 0.4041 0.4321 0.4720 0.180 Uiso 1 1 calc R . .
C6A C 0.3746(8) 0.5341(9) 0.4768(5) 0.150(3) Uani 1 1 d G . .
H6A H 0.4201 0.5695 0.5040 0.180 Uiso 1 1 calc R . .
B1S B 0.3333 0.6667 0.4784(18) 0.150(3) Uani 1 3 d S . .
C2 C 0.4910(7) 0.6635(7) 0.0491(5) 0.074(3) Uani 1 1 d . . .
H2 H 0.4388 0.6635 0.0346 0.089 Uiso 1 1 calc R . .
C3 C 0.5321(7) 0.6187(7) 0.0274(6) 0.074(3) Uani 1 1 d . . .
H3 H 0.5138 0.5818 -0.0058 0.088 Uiso 1 1 calc R . .
C4 C 0.8870(5) 0.7981(6) 0.0782(4) 0.043(2) Uani 1 1 d . . .
H4 H 0.9284 0.8514 0.0983 0.051 Uiso 1 1 calc R . .
C5 C 0.9075(7) 0.7691(7) 0.0294(4) 0.058(3) Uani 1 1 d . . .
H5 H 0.9640 0.7966 0.0100 0.070 Uiso 1 1 calc R . .
C6 C 0.8290(7) 0.6916(7) 0.0140(4) 0.054(2) Uani 1 1 d . . .
H6 H 0.8210 0.6561 -0.0190 0.065 Uiso 1 1 calc R . .
C7 C 0.6668(6) 0.5348(6) 0.2070(5) 0.066(3) Uani 1 1 d . . .
H7 H 0.6756 0.5482 0.2466 0.079 Uiso 1 1 calc R . .
C8 C 0.6405(7) 0.4508(7) 0.1831(7) 0.080(4) Uani 1 1 d . . .
H8 H 0.6280 0.3970 0.2028 0.096 Uiso 1 1 calc R . .
C9 C 0.6362(7) 0.4607(6) 0.1266(7) 0.077(4) Uani 1 1 d . . .
H9 H 0.6200 0.4141 0.0991 0.093 Uiso 1 1 calc R . .
P2 P 0.7562(3) 0.7176(3) 0.37153(16) 0.1026(12) Uani 1 1 d D . .
C21 C 0.8173(15) 0.6524(17) 0.3699(8) 0.1026(12) Uani 0.658(13) 1 d PD A 1
H21A H 0.7816 0.5970 0.3467 0.123 Uiso 0.658(13) 1 calc PR A 1
H21B H 0.8764 0.6896 0.3506 0.123 Uiso 0.658(13) 1 calc PR A 1
C22 C 0.8343(14) 0.6244(17) 0.4286(8) 0.1026(12) Uani 0.658(13) 1 d PD A 1
H22A H 0.8083 0.5584 0.4298 0.154 Uiso 0.658(13) 1 calc PR A 1
H22B H 0.8057 0.6426 0.4580 0.154 Uiso 0.658(13) 1 calc PR A 1
H22C H 0.8997 0.6542 0.4357 0.154 Uiso 0.658(13) 1 calc PR A 1
C21B C 0.8714(18) 0.738(4) 0.3850(13) 0.1026(12) Uani 0.342(13) 1 d PD A 2
H21C H 0.8844 0.7015 0.3578 0.123 Uiso 0.342(13) 1 calc PR A 2
H21D H 0.9154 0.8027 0.3777 0.123 Uiso 0.342(13) 1 calc PR A 2
C22B C 0.886(2) 0.715(3) 0.4459(13) 0.1026(12) Uani 0.342(13) 1 d PD A 2
H22E H 0.9239 0.6861 0.4446 0.154 Uiso 0.342(13) 1 calc PR A 2
H22D H 0.8273 0.6724 0.4631 0.154 Uiso 0.342(13) 1 calc PR A 2
H22F H 0.9164 0.7701 0.4688 0.154 Uiso 0.342(13) 1 calc PR A 2
C23 C 0.8202(11) 0.8035(15) 0.4296(8) 0.1026(12) Uani 0.680(12) 1 d PD A 1
H23A H 0.7920 0.8413 0.4365 0.123 Uiso 0.680(12) 1 calc PR A 1
H23B H 0.8177 0.7718 0.4656 0.123 Uiso 0.680(12) 1 calc PR A 1
C24 C 0.9175(11) 0.8627(15) 0.4114(8) 0.1026(12) Uani 0.680(12) 1 d PD A 1
H24B H 0.9206 0.9028 0.3804 0.154 Uiso 0.680(12) 1 calc PR A 1
H24A H 0.9418 0.8245 0.3981 0.154 Uiso 0.680(12) 1 calc PR A 1
H24C H 0.9535 0.8994 0.4438 0.154 Uiso 0.680(12) 1 calc PR A 1
C23B C 0.705(2) 0.756(2) 0.4293(15) 0.1026(12) Uani 0.320(12) 1 d PD A 2
H23C H 0.6442 0.7456 0.4172 0.123 Uiso 0.320(12) 1 calc PR A 2
H23D H 0.6972 0.7226 0.4652 0.123 Uiso 0.320(12) 1 calc PR A 2
C24B C 0.769(3) 0.857(2) 0.4384(15) 0.1026(12) Uani 0.320(12) 1 d PD A 2
H24D H 0.7505 0.8924 0.4146 0.154 Uiso 0.320(12) 1 calc PR A 2
H24E H 0.8310 0.8722 0.4277 0.154 Uiso 0.320(12) 1 calc PR A 2
H24F H 0.7686 0.8727 0.4786 0.154 Uiso 0.320(12) 1 calc PR A 2
C25 C 0.6495(13) 0.6434(17) 0.4100(9) 0.1026(12) Uani 0.615(14) 1 d PD A 1
H25A H 0.6650 0.6143 0.4412 0.123 Uiso 0.615(14) 1 calc PR A 1
H25B H 0.6307 0.6838 0.4284 0.123 Uiso 0.615(14) 1 calc PR A 1
C26 C 0.5788(13) 0.5802(17) 0.3855(10) 0.1026(12) Uani 0.615(14) 1 d PD A 1
H26C H 0.5314 0.5470 0.4140 0.154 Uiso 0.615(14) 1 calc PR A 1
H26A H 0.5942 0.5383 0.3665 0.154 Uiso 0.615(14) 1 calc PR A 1
H26B H 0.5566 0.6068 0.3571 0.154 Uiso 0.615(14) 1 calc PR A 1
C25B C 0.691(2) 0.5924(16) 0.3772(15) 0.1026(12) Uani 0.385(14) 1 d PD A 2
H25C H 0.7213 0.5690 0.3523 0.123 Uiso 0.385(14) 1 calc PR A 2
H25D H 0.6981 0.5772 0.4168 0.123 Uiso 0.385(14) 1 calc PR A 2
C26B C 0.6065(19) 0.5462(19) 0.3659(17) 0.1026(12) Uani 0.385(14) 1 d PD A 2
H26E H 0.5878 0.5840 0.3450 0.154 Uiso 0.385(14) 1 calc PR A 2
H26F H 0.5720 0.5253 0.4016 0.154 Uiso 0.385(14) 1 calc PR A 2
H26D H 0.5948 0.4937 0.3426 0.154 Uiso 0.385(14) 1 calc PR A 2
P3 P 0.6035(2) 0.9364(2) 0.21684(19) 0.0916(11) Uani 1 1 d D . .
C31 C 0.6682(15) 1.0538(13) 0.1835(10) 0.0916(11) Uani 0.591(11) 1 d PD B 1
H31A H 0.6249 1.0765 0.1854 0.110 Uiso 0.591(11) 1 calc PR B 1
H31B H 0.7158 1.0898 0.2120 0.110 Uiso 0.591(11) 1 calc PR B 1
C32 C 0.7022(15) 1.0790(14) 0.1429(10) 0.0916(11) Uani 0.591(11) 1 d PD B 1
H32A H 0.6575 1.0541 0.1120 0.137 Uiso 0.591(11) 1 calc PR B 1
H32B H 0.7476 1.0603 0.1376 0.137 Uiso 0.591(11) 1 calc PR B 1
H32C H 0.7321 1.1454 0.1424 0.137 Uiso 0.591(11) 1 calc PR B 1
C31B C 0.600(2) 0.987(2) 0.1469(10) 0.0916(11) Uani 0.409(11) 1 d PD B 2
H31C H 0.5339 0.9577 0.1397 0.110 Uiso 0.409(11) 1 calc PR B 2
H31D H 0.6179 1.0502 0.1581 0.110 Uiso 0.409(11) 1 calc PR B 2
C32B C 0.626(2) 0.997(2) 0.1057(10) 0.0916(11) Uani 0.409(11) 1 d PD B 2
H32F H 0.6789 1.0575 0.1022 0.137 Uiso 0.409(11) 1 calc PR B 2
H32D H 0.5792 0.9902 0.0784 0.137 Uiso 0.409(11) 1 calc PR B 2
H32E H 0.6433 0.9511 0.0975 0.137 Uiso 0.409(11) 1 calc PR B 2
C33 C 0.544(2) 0.941(2) 0.2822(13) 0.0916(11) Uani 0.382(11) 1 d PD B 1
H33A H 0.4829 0.8871 0.2811 0.110 Uiso 0.382(11) 1 calc PR B 1
H33B H 0.5761 0.9329 0.3148 0.110 Uiso 0.382(11) 1 calc PR B 1
C34 C 0.533(2) 1.010(2) 0.2956(14) 0.0916(11) Uani 0.382(11) 1 d PD B 1
H34B H 0.5451 1.0487 0.2622 0.137 Uiso 0.382(11) 1 calc PR B 1
H34C H 0.5746 1.0447 0.3264 0.137 Uiso 0.382(11) 1 calc PR B 1
H34A H 0.4701 0.9867 0.3082 0.137 Uiso 0.382(11) 1 calc PR B 1
C33B C 0.6468(13) 1.0229(13) 0.2786(9) 0.0916(11) Uani 0.618(11) 1 d PD B 2
H33C H 0.6281 0.9880 0.3147 0.110 Uiso 0.618(11) 1 calc PR B 2
H33D H 0.7139 1.0551 0.2775 0.110 Uiso 0.618(11) 1 calc PR B 2
C34B C 0.6226(14) 1.0847(12) 0.2818(10) 0.0916(11) Uani 0.618(11) 1 d PD B 2
H34D H 0.5646 1.0630 0.2621 0.137 Uiso 0.618(11) 1 calc PR B 2
H34F H 0.6690 1.1408 0.2638 0.137 Uiso 0.618(11) 1 calc PR B 2
H34E H 0.6160 1.0965 0.3219 0.137 Uiso 0.618(11) 1 calc PR B 2
C35 C 0.5055(14) 0.8878(16) 0.1696(11) 0.0916(11) Uani 0.474(12) 1 d PD B 1
H35B H 0.4812 0.9296 0.1650 0.110 Uiso 0.474(12) 1 calc PR B 1
H35A H 0.5216 0.8748 0.1316 0.110 Uiso 0.474(12) 1 calc PR B 1
C36 C 0.4269(14) 0.7879(15) 0.2036(12) 0.0916(11) Uani 0.474(12) 1 d PD B 1
H36A H 0.3781 0.7501 0.1769 0.137 Uiso 0.474(12) 1 calc PR B 1
H36C H 0.4013 0.8027 0.2366 0.137 Uiso 0.474(12) 1 calc PR B 1
H36B H 0.4571 0.7549 0.2164 0.137 Uiso 0.474(12) 1 calc PR B 1
C35B C 0.4828(13) 0.8676(15) 0.2183(12) 0.0916(11) Uani 0.526(12) 1 d PD B 2
H35D H 0.4547 0.9058 0.2123 0.110 Uiso 0.526(12) 1 calc PR B 2
H35C H 0.4621 0.8218 0.1874 0.110 Uiso 0.526(12) 1 calc PR B 2
C36B C 0.4513(15) 0.8151(16) 0.2828(11) 0.0916(11) Uani 0.526(12) 1 d PD B 2
H36D H 0.4592 0.7619 0.2828 0.137 Uiso 0.526(12) 1 calc PR B 2
H36E H 0.3875 0.7960 0.2900 0.137 Uiso 0.526(12) 1 calc PR B 2
H36F H 0.4891 0.8573 0.3127 0.137 Uiso 0.526(12) 1 calc PR B 2
C11A C 0.3333 0.6667 0.5507(6) 0.106(5) Uani 1 3 d SG . 2
C12A C 0.2642(14) 0.5854(9) 0.5727(8) 0.106(5) Uani 0.33333 1 d PG . 2
H12 H 0.2217 0.5352 0.5485 0.127 Uiso 0.33333 1 d PR . 2
C13A C 0.2523(19) 0.5737(16) 0.6314(8) 0.106(5) Uani 0.33333 1 d PG . 2
H13 H 0.2043 0.5170 0.6481 0.127 Uiso 0.33333 1 d PR . 2
C14A C 0.3095(19) 0.643(2) 0.6680(6) 0.106(5) Uani 0.33333 1 d PG . 2
H14 H 0.3025 0.6358 0.7088 0.127 Uiso 0.33333 1 d PR . 2
C15A C 0.379(2) 0.7243(17) 0.6460(8) 0.106(5) Uani 0.33333 1 d PG . 2
H15 H 0.4182 0.7722 0.6700 0.127 Uiso 0.33333 1 d PR . 2
C16A C 0.3904(14) 0.7360(10) 0.5874(9) 0.106(5) Uani 0.33333 1 d PG . 2
H16 H 0.4356 0.7904 0.5710 0.127 Uiso 0.33333 1 d PR . 2
B1 B 0.6674(7) 0.5972(7) 0.0589(6) 0.058(3) Uani 1 1 d . . .
H1A H 0.6514 0.5541 0.0262 0.070 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'
P P 0.1023 0.0942 '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
N3 Mo1 N1 82.4(3) . .
N3 Mo1 N5 80.3(3) . .
N1 Mo1 N5 78.8(3) . .
N3 Mo1 S4 85.79(18) . .
N1 Mo1 S4 87.31(19) . .
N5 Mo1 S4 161.5(2) . .
N3 Mo1 S5 86.81(18) . .
N1 Mo1 S5 163.4(2) . .
N5 Mo1 S5 87.1(2) . .
S4 Mo1 S5 104.43(8) . .
N3 Mo1 S3 166.10(18) . .
N1 Mo1 S3 86.4(2) . .
N5 Mo1 S3 89.5(2) . .
S4 Mo1 S3 101.94(8) . .
S5 Mo1 S3 102.16(9) . .
N3 Mo1 Fe2 139.01(17) . .
N1 Mo1 Fe2 138.3(2) . .
N5 Mo1 Fe2 100.1(2) . .
S4 Mo1 Fe2 98.49(7) . .
S5 Mo1 Fe2 52.51(7) . .
S3 Mo1 Fe2 51.92(7) . .
N3 Mo1 Fe1 95.38(17) . .
N1 Mo1 Fe1 140.32(18) . .
N5 Mo1 Fe1 140.2(2) . .
S4 Mo1 Fe1 53.08(6) . .
S5 Mo1 Fe1 53.10(6) . .
S3 Mo1 Fe1 98.50(7) . .
Fe2 Mo1 Fe1 58.28(4) . .
N3 Mo1 Fe3 137.76(17) . .
N1 Mo1 Fe3 97.03(19) . .
N5 Mo1 Fe3 141.4(2) . .
S4 Mo1 Fe3 52.10(6) . .
S5 Mo1 Fe3 99.42(7) . .
S3 Mo1 Fe3 51.86(6) . .
Fe2 Mo1 Fe3 58.06(5) . .
Fe1 Mo1 Fe3 58.88(4) . .
S1 Fe1 S4 110.09(13) . .
S1 Fe1 S5 107.45(7) . .
S4 Fe1 S5 109.68(9) . .
S1 Fe1 S2 121.29(12) . .
S4 Fe1 S2 102.61(11) . .
S5 Fe1 S2 105.29(11) . .
S1 Fe1 Fe2 146.95(11) . .
S4 Fe1 Fe2 102.45(7) . .
S5 Fe1 Fe2 54.14(7) . .
S2 Fe1 Fe2 54.04(8) . .
S1 Fe1 Fe3 149.27(7) . .
S4 Fe1 Fe3 53.42(7) . .
S5 Fe1 Fe3 102.89(7) . .
S2 Fe1 Fe3 52.62(8) . .
Fe2 Fe1 Fe3 59.40(5) . .
S1 Fe1 Mo1 136.55(11) . .
S4 Fe1 Mo1 55.78(6) . .
S5 Fe1 Mo1 55.83(6) . .
S2 Fe1 Mo1 102.15(8) . .
Fe2 Fe1 Mo1 60.64(5) . .
Fe3 Fe1 Mo1 60.58(4) . .
S3 Fe2 S5 110.86(11) . .
S3 Fe2 S2 103.83(11) . .
S5 Fe2 S2 108.19(10) . .
S3 Fe2 P2 119.74(13) . .
S5 Fe2 P2 105.83(14) . .
S2 Fe2 P2 107.95(16) . .
S3 Fe2 Fe3 54.41(8) . .
S5 Fe2 Fe3 104.95(8) . .
S2 Fe2 Fe3 53.68(9) . .
P2 Fe2 Fe3 148.13(14) . .
S3 Fe2 Fe1 104.93(9) . .
S5 Fe2 Fe1 55.18(7) . .
S2 Fe2 Fe1 56.05(8) . .
P2 Fe2 Fe1 135.31(12) . .
Fe3 Fe2 Fe1 60.88(5) . .
S3 Fe2 Mo1 57.27(8) . .
S5 Fe2 Mo1 56.27(7) . .
S2 Fe2 Mo1 104.06(9) . .
P2 Fe2 Mo1 147.20(14) . .
Fe3 Fe2 Mo1 61.20(5) . .
Fe1 Fe2 Mo1 61.08(5) . .
S2 Fe3 S4 106.90(10) . .
S2 Fe3 S3 104.91(12) . .
S4 Fe3 S3 110.75(10) . .
S2 Fe3 P3 109.24(15) . .
S4 Fe3 P3 106.20(13) . .
S3 Fe3 P3 118.35(12) . .
S2 Fe3 Fe2 54.99(9) . .
S4 Fe3 Fe2 103.78(8) . .
S3 Fe3 Fe2 54.26(8) . .
P3 Fe3 Fe2 149.37(13) . .
S2 Fe3 Fe1 55.89(8) . .
S4 Fe3 Fe1 54.74(7) . .
S3 Fe3 Fe1 103.84(8) . .
P3 Fe3 Fe1 137.81(11) . .
Fe2 Fe3 Fe1 59.72(5) . .
S2 Fe3 Mo1 104.72(9) . .
S4 Fe3 Mo1 56.09(6) . .
S3 Fe3 Mo1 57.03(7) . .
P3 Fe3 Mo1 145.35(13) . .
Fe2 Fe3 Mo1 60.73(5) . .
Fe1 Fe3 Mo1 60.55(4) . .
Fe1 S1 Fe1 114.94(9) 3_675 2_765
Fe1 S1 Fe1 114.94(9) 3_675 .
Fe1 S1 Fe1 114.94(9) 2_765 .
Fe3 S2 Fe2 71.33(9) . .
Fe3 S2 Fe1 71.49(10) . .
Fe2 S2 Fe1 69.92(9) . .
Fe2 S3 Fe3 71.33(9) . .
Fe2 S3 Mo1 70.81(8) . .
Fe3 S3 Mo1 71.11(7) . .
Fe3 S4 Fe1 71.84(9) . .
Fe3 S4 Mo1 71.81(7) . .
Fe1 S4 Mo1 71.14(7) . .
Fe2 S5 Fe1 70.68(8) . .
Fe2 S5 Mo1 71.22(8) . .
Fe1 S5 Mo1 71.07(7) . .
C1 N1 N2 105.5(8) . .
C1 N1 Mo1 131.9(7) . .
N2 N1 Mo1 122.5(5) . .
C3 N2 N1 110.5(8) . .
C3 N2 B1 130.1(9) . .
N1 N2 B1 119.3(8) . .
C4 N3 N4 105.0(7) . .
C4 N3 Mo1 132.0(6) . .
N4 N3 Mo1 123.0(5) . .
C6 N4 N3 109.7(7) . .
C6 N4 B1 131.1(8) . .
N3 N4 B1 119.2(8) . .
C7 N5 N6 107.5(8) . .
C7 N5 Mo1 132.1(8) . .
N6 N5 Mo1 120.4(6) . .
C9 N6 N5 107.0(10) . .
C9 N6 B1 131.7(10) . .
N5 N6 B1 121.3(7) . .
N1 C1 C2 110.5(10) . .
C2A C1A C6A 120.0 . .
C2A C1A B1S 121.0(12) . .
C6A C1A B1S 119.0(12) . .
C1A C2A C3A 120.0 . .
C4A C3A C2A 120.0 . .
C5A C4A C3A 120.0 . .
C4A C5A C6A 120.0 . .
C5A C6A C1A 120.0 . .
C11A B1S C1A 107.8(14) . .
C11A B1S C1A 107.8(14) . 3_565
C1A B1S C1A 111.1(13) . 3_565
C11A B1S C1A 107.8(14) . 2_665
C1A B1S C1A 111.1(13) . 2_665
C1A B1S C1A 111.1(13) 3_565 2_665
C3 C2 C1 105.3(9) . .
N2 C3 C2 108.3(10) . .
N3 C4 C5 111.5(8) . .
C4 C5 C6 105.5(8) . .
N4 C6 C5 108.4(8) . .
N5 C7 C8 110.0(12) . .
C9 C8 C7 106.3(10) . .
C8 C9 N6 109.3(11) . .
C21B P2 C25 129.5(13) . .
C21B P2 C25B 100.2(19) . .
C25 P2 C25B 50.0(14) . .
C21B P2 C21 41.9(16) . .
C25 P2 C21 104.7(11) . .
C25B P2 C21 60.7(13) . .
C21B P2 C23 65.4(17) . .
C25 P2 C23 99.5(9) . .
C25B P2 C23 128.3(13) . .
C21 P2 C23 101.4(10) . .
C21B P2 C23B 116.5(19) . .
C25 P2 C23B 54.7(12) . .
C25B P2 C23B 103.3(16) . .
C21 P2 C23B 135.5(14) . .
C23 P2 C23B 53.7(12) . .
C21B P2 Fe2 112.3(9) . .
C25 P2 Fe2 116.9(7) . .
C25B P2 Fe2 113.3(11) . .
C21 P2 Fe2 113.9(6) . .
C23 P2 Fe2 118.1(7) . .
C23B P2 Fe2 110.5(13) . .
C22 C21 P2 114.5(14) . .
C22B C21B P2 114.1(18) . .
C24 C23 P2 109.1(14) . .
C24B C23B P2 106.8(18) . .
C26 C25 P2 122.9(17) . .
C26B C25B P2 123(2) . .
C35B P3 C35 38.8(9) . .
C35B P3 C33 62.7(14) . .
C35 P3 C33 97.3(14) . .
C35B P3 C31B 91.5(13) . .
C35 P3 C31B 56.1(13) . .
C33 P3 C31B 123.8(12) . .
C35B P3 C31 124.6(10) . .
C35 P3 C31 98.3(11) . .
C33 P3 C31 109.4(11) . .
C31B P3 C31 44.6(12) . .
C35B P3 C33B 111.2(11) . .
C35 P3 C33B 135.8(10) . .
C33 P3 C33B 49.9(12) . .
C31B P3 C33B 113.1(12) . .
C31 P3 C33B 72.9(10) . .
C35B P3 Fe3 116.4(7) . .
C35 P3 Fe3 116.3(8) . .
C33 P3 Fe3 118.2(9) . .
C31B P3 Fe3 118.0(8) . .
C31 P3 Fe3 114.4(6) . .
C33B P3 Fe3 106.3(5) . .
C32 C31 P3 134(2) . .
C32B C31B P3 141(2) . .
C34 C33 P3 124(2) . .
C34B C33B P3 120.2(16) . .
C36 C35 P3 104.2(15) . .
C36B C35B P3 108.5(16) . .
C16A C11A C16A 85.72(7) 2_665 3_565
C16A C11A C12A 52.3(17) 2_665 .
C16A C11A C12A 54.8(17) 3_565 .
C16A C11A C16A 85.7(16) 2_665 .
C16A C11A C16A 85.7(17) 3_565 .
C12A C11A C16A 120.0 . .
C16A C11A C12A 54.8(10) 2_665 3_565
C16A C11A C12A 120.0(11) 3_565 3_565
C12A C11A C12A 107(2) . 3_565
C16A C11A C12A 52.3(16) . 3_565
C16A C11A C12A 120.0(11) 2_665 2_665
C16A C11A C12A 52.3(10) 3_565 2_665
C12A C11A C12A 107(2) . 2_665
C16A C11A C12A 54.8(16) . 2_665
C12A C11A C12A 107.08(18) 3_565 2_665
C16A C11A B1S 128.2(6) 2_665 .
C16A C11A B1S 128.2(6) 3_565 .
C12A C11A B1S 111.8(6) . .
C16A C11A B1S 128.2(6) . .
C12A C11A B1S 111.8(8) 3_565 .
C12A C11A B1S 111.8(7) 2_665 .
C16A C12A C16A 97.9(13) 2_665 3_565
C16A C12A C11A 63.8(17) 2_665 .
C16A C12A C11A 62.5(17) 3_565 .
C16A C12A C13A 77.9(6) 2_665 .
C16A C12A C13A 80.6(5) 3_565 .
C11A C12A C13A 120.0 . .
C16A C12A C15A 42.0(9) 2_665 2_665
C16A C12A C15A 79.1(13) 3_565 2_665
C11A C12A C15A 87.2(14) . 2_665
C13A C12A C15A 38.0(12) . 2_665
C15A C13A C14A 37.4(15) 2_665 .
C15A C13A C12A 99.7(7) 2_665 .
C14A C13A C12A 120.0 . .
C15A C13A C15A 70(3) 2_665 3_565
C14A C13A C15A 41.9(15) . 3_565
C12A C13A C15A 96.7(5) . 3_565
C15A C13A C16A 55.0(14) 2_665 2_665
C14A C13A C16A 86.4(13) . 2_665
C12A C13A C16A 46.6(6) . 2_665
C15A C13A C16A 92.3(18) 3_565 2_665
C15A C13A C16A 92.5(19) 2_665 3_565
C14A C13A C16A 86.6(12) . 3_565
C12A C13A C16A 46.9(5) . 3_565
C15A C13A C16A 51.3(11) 3_565 3_565
C16A C13A C16A 68.0(8) 2_665 3_565
C15A C13A C14A 47.2(13) 2_665 2_665
C14A C13A C14A 17.1(12) . 2_665
C12A C13A C14A 108.7(8) . 2_665
C15A C13A C14A 25.3(19) 3_565 2_665
C16A C13A C14A 85.3(17) 2_665 2_665
C16A C13A C14A 70.3(17) 3_565 2_665
C15A C13A C14A 27(2) 2_665 3_565
C14A C13A C14A 13.9(9) . 3_565
C12A C13A C14A 108.0(7) . 3_565
C15A C13A C14A 45.1(12) 3_565 3_565
C16A C13A C14A 72.5(18) 2_665 3_565
C16A C13A C14A 81.1(15) 3_565 3_565
C14A C13A C14A 20.8(10) 2_665 3_565
C14A C14A C14A 60.0 3_565 2_665
C14A C14A C15A 79(6) 3_565 2_665
C14A C14A C15A 126(5) 2_665 2_665
C14A C14A C15A 108(5) 3_565 3_565
C14A C14A C15A 57(5) 2_665 3_565
C15A C14A C15A 111.9(11) 2_665 3_565
C14A C14A C13A 137.6(19) 3_565 .
C14A C14A C13A 127(3) 2_665 .
C15A C14A C13A 64(3) 2_665 .
C15A C14A C13A 71(3) 3_565 .
C14A C14A C15A 30(3) 3_565 .
C14A C14A C15A 43(4) 2_665 .
C15A C14A C15A 83(3) 2_665 .
C15A C14A C15A 79(3) 3_565 .
C13A C14A C15A 120.0 . .
C14A C14A C13A 36(2) 3_565 3_565
C14A C14A C13A 85(3) 2_665 3_565
C15A C14A C13A 45(3) 2_665 3_565
C15A C14A C13A 108.4(19) 3_565 3_565
C13A C14A C13A 102.6(16) . 3_565
C15A C14A C13A 42(2) . 3_565
C14A C14A C13A 74(3) 3_565 2_665
C14A C14A C13A 28.5(16) 2_665 2_665
C15A C14A C13A 111(2) 2_665 2_665
C15A C14A C13A 34(3) 3_565 2_665
C13A C14A C13A 99.3(17) . 2_665
C15A C14A C13A 46(2) . 2_665
C13A C14A C13A 84.03(17) 3_565 2_665
C14A C15A C14A 43(4) 3_565 2_665
C14A C15A C13A 79(5) 3_565 3_565
C14A C15A C13A 119(5) 2_665 3_565
C14A C15A C16A 135(2) 3_565 .
C14A C15A C16A 127.2(18) 2_665 .
C13A C15A C16A 76.5(8) 3_565 .
C14A C15A C14A 24(3) 3_565 .
C14A C15A C14A 29(3) 2_665 .
C13A C15A C14A 91(3) 3_565 .
C16A C15A C14A 120.0 . .
C14A C15A C13A 110(5) 3_565 2_665
C14A C15A C13A 68(4) 2_665 2_665
C13A C15A C13A 147.7(13) 3_565 2_665
C16A C15A C13A 75.9(7) . 2_665
C14A C15A C13A 89(3) . 2_665
C14A C15A C15A 37(2) 3_565 2_665
C14A C15A C15A 62(2) 2_665 2_665
C13A C15A C15A 60(4) 3_565 2_665
C16A C15A C15A 97.92(8) . 2_665
C14A C15A C15A 33.5(12) . 2_665
C13A C15A C15A 108(4) 2_665 2_665
C14A C15A C15A 63(3) 3_565 3_565
C14A C15A C15A 31.1(16) 2_665 3_565
C13A C15A C15A 117(4) 3_565 3_565
C16A C15A C15A 96.13(16) . 3_565
C14A C15A C15A 39.5(13) . 3_565
C13A C15A C15A 50(4) 2_665 3_565
C15A C15A C15A 60.0 2_665 3_565
C14A C15A C12A 105(4) 3_565 3_565
C14A C15A C12A 125(2) 2_665 3_565
C13A C15A C12A 42.3(3) 3_565 3_565
C16A C15A C12A 36.1(7) . 3_565
C14A C15A C12A 101.6(16) . 3_565
C13A C15A C12A 106.4(5) 2_665 3_565
C15A C15A C12A 70.2(16) 2_665 3_565
C15A C15A C12A 100.9(15) 3_565 3_565
C12A C16A C12A 126.6(7) 3_565 2_665
C12A C16A C15A 101.9(6) 3_565 .
C12A C16A C15A 103.6(6) 2_665 .
C12A C16A C11A 63.9(18) 3_565 .
C12A C16A C11A 62.7(18) 2_665 .
C15A C16A C11A 120.0 . .
C12A C16A C13A 55.5(13) 3_565 3_565
C12A C16A C13A 141.2(14) 2_665 3_565
C15A C16A C13A 48.5(8) . 3_565
C11A C16A C13A 105(2) . 3_565
C12A C16A C13A 140.9(14) 3_565 2_665
C12A C16A C13A 52.5(11) 2_665 2_665
C15A C16A C13A 52.8(7) . 2_665
C11A C16A C13A 101(2) . 2_665
C13A C16A C13A 99.7(12) 3_565 2_665
C12A C16A C16A 42(2) 3_565 2_665
C12A C16A C16A 97.0(19) 2_665 2_665
C15A C16A C16A 82.2 . 2_665
C11A C16A C16A 47.1(4) . 2_665
C13A C16A C16A 58(2) 3_565 2_665
C13A C16A C16A 100(2) 2_665 2_665
C12A C16A C16A 99(2) 3_565 3_565
C12A C16A C16A 40.0(19) 2_665 3_565
C15A C16A C16A 83.65(7) . 3_565
C11A C16A C16A 47.1(4) . 3_565
C13A C16A C16A 103(2) 3_565 3_565
C13A C16A C16A 54(2) 2_665 3_565
C16A C16A C16A 60.0 2_665 3_565
N6 B1 N4 107.9(8) . .
N6 B1 N2 108.2(9) . .
N4 B1 N2 110.0(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N3 2.214(7) .
Mo1 N1 2.249(7) .
Mo1 N5 2.256(7) .
Mo1 S4 2.352(2) .
Mo1 S5 2.355(2) .
Mo1 S3 2.388(2) .
Mo1 Fe2 2.6808(18) .
Mo1 Fe1 2.6921(14) .
Mo1 Fe3 2.6929(15) .
Fe1 S1 2.2481(16) .
Fe1 S4 2.274(3) .
Fe1 S5 2.276(2) .
Fe1 S2 2.311(3) .
Fe1 Fe2 2.6164(18) .
Fe1 Fe3 2.6467(18) .
Fe2 S3 2.234(3) .
Fe2 S5 2.247(3) .
Fe2 S2 2.255(3) .
Fe2 P2 2.350(4) .
Fe2 Fe3 2.608(2) .
Fe3 S2 2.218(3) .
Fe3 S4 2.237(3) .
Fe3 S3 2.239(3) .
Fe3 P3 2.311(3) .
S1 Fe1 2.2481(16) 3_675
S1 Fe1 2.2481(16) 2_765
N1 C1 1.340(11) .
N1 N2 1.361(11) .
N2 C3 1.337(12) .
N2 B1 1.544(13) .
N3 C4 1.340(10) .
N3 N4 1.379(10) .
N4 C6 1.331(12) .
N4 B1 1.539(13) .
N5 C7 1.329(12) .
N5 N6 1.380(12) .
N6 C9 1.375(12) .
N6 B1 1.519(15) .
C1 C2 1.388(15) .
C1A C2A 1.3900 .
C1A C6A 1.3900 .
C1A B1S 1.711(15) .
C2A C3A 1.3900 .
C3A C4A 1.3900 .
C4A C5A 1.3900 .
C5A C6A 1.3900 .
B1S C11A 1.70(4) .
B1S C1A 1.711(15) 3_565
B1S C1A 1.711(15) 2_665
C2 C3 1.364(15) .
C4 C5 1.357(12) .
C5 C6 1.376(13) .
C7 C8 1.384(15) .
C8 C9 1.342(17) .
P2 C21B 1.84(2) .
P2 C25 1.849(18) .
P2 C25B 1.85(2) .
P2 C21 1.862(19) .
P2 C23 1.89(2) .
P2 C23B 1.91(2) .
C21 C22 1.53(2) .
C21B C22B 1.54(3) .
C23 C24 1.508(16) .
C23B C24B 1.52(2) .
C25 C26 1.28(2) .
C25B C26B 1.27(3) .
P3 C35B 1.786(19) .
P3 C35 1.82(2) .
P3 C33 1.86(2) .
P3 C31B 1.87(2) .
P3 C31 1.902(18) .
P3 C33B 1.930(19) .
C31 C32 1.08(2) .
C31B C32B 1.04(2) .
C33 C34 1.31(2) .
C33B C34B 1.31(2) .
C35 C36 1.74(3) .
C35B C36B 1.70(3) .
C11A C16A 1.39(2) 2_665
C11A C16A 1.39(2) 3_565
C11A C12A 1.3912 .
C11A C16A 1.3890 .
C11A C12A 1.39(3) 3_565
C11A C12A 1.39(3) 2_665
C12A C16A 1.23(3) 2_665
C12A C16A 1.28(3) 3_565
C12A C13A 1.3900 .
C12A C15A 2.03(3) 2_665
C13A C15A 1.27(5) 2_665
C13A C14A 1.3900 .
C13A C15A 1.42(5) 3_565
C13A C16A 1.65(3) 2_665
C13A C16A 1.73(3) 3_565
C13A C14A 1.89(5) 2_665
C13A C14A 1.96(5) 3_565
C14A C14A 0.70(5) 3_565
C14A C14A 0.70(5) 2_665
C14A C15A 0.86(3) 2_665
C14A C15A 1.00(4) 3_565
C14A C15A 1.3900 .
C14A C13A 1.89(5) 3_565
C14A C13A 1.96(5) 2_665
C15A C14A 0.86(5) 3_565
C15A C14A 1.00(5) 2_665
C15A C13A 1.27(4) 3_565
C15A C16A 1.3900 .
C15A C13A 1.42(4) 2_665
C15A C15A 1.55(5) 2_665
C15A C15A 1.55(5) 3_565
C15A C12A 2.034(10) 3_565
C16A C12A 1.23(2) 3_565
C16A C12A 1.28(2) 2_665
C16A C13A 1.65(4) 3_565
C16A C13A 1.73(3) 2_665
C16A C16A 1.89(4) 2_665
C16A C16A 1.89(4) 3_565
