#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:43:57 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179421 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/18/4331878.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4331878
loop_
_publ_author_name
'Berlinguette, Curtis P.'
'Miyaji, Taichi'
'Zhang, Yugen'
'Holm, R. H.'
_publ_section_title
;
 Precursors to Clusters with the Topology of the PNCluster of
 Nitrogenase:  Edge-Bridged Double Cubane Clusters
 [(Tp)2Mo2Fe6S8L4]z:  Synthesis, Structures, and Electron Transfer
 Series
;
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1997
_journal_page_last               2007
_journal_paper_doi               10.1021/ic051770k
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C70 H134 B2 F4 Fe6 Mo2 N17 O0 S8'
_chemical_formula_sum            'C70 H134 B2 F4 Fe6 Mo2 N17 S8'
_chemical_formula_weight         2095.02
_chemical_name_common            EBDC-F3-
_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                65.041(3)
_cell_angle_beta                 67.339(4)
_cell_angle_gamma                81.031(4)
_cell_formula_units_Z            1
_cell_length_a                   13.305(3)
_cell_length_b                   13.884(3)
_cell_length_c                   15.835(3)
_cell_measurement_reflns_used    8561
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.52
_cell_volume                     2447.2(9)
_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      173(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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.332
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       black
_exptl_crystal_F_000             1041
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.965
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         8564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0736P)²+4.1036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                7044
_reflns_number_total             8564
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051770ksup1.cif
_cod_data_source_block           (TBA)3(11).2MeCN
_cod_original_cell_volume        2447.2(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4331878
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 0.42051(3) 0.21909(3) 0.27320(2) 0.04045(13) Uani 1 1 d . A -1
Fe1 Fe 0.46539(5) 0.04912(5) 0.42242(4) 0.03692(16) Uani 1 1 d . A -1
Fe2 Fe 0.38941(5) 0.22954(5) 0.44954(4) 0.04225(17) Uani 1 1 d . A -1
Fe3 Fe 0.59711(5) 0.21962(5) 0.32289(5) 0.04507(18) Uani 1 1 d . A -1
S1 S 0.57464(9) 0.10765(9) 0.26014(8) 0.0430(3) Uani 1 1 d . A -1
S2 S 0.47825(10) 0.35644(9) 0.29668(9) 0.0514(3) Uani 1 1 d . A -1
S3 S 0.29778(9) 0.11779(9) 0.43284(7) 0.0412(3) Uani 1 1 d . A -1
S4 S 0.53346(10) 0.12971(9) 0.49920(8) 0.0454(3) Uani 1 1 d . A -1
F1 F 0.2986(2) 0.2832(2) 0.5430(2) 0.0619(7) Uani 1 1 d . A -1
F2 F 0.7426(3) 0.2579(3) 0.2761(3) 0.0784(10) Uani 1 1 d . A -1
N1 N 0.4963(3) 0.3126(4) 0.1082(3) 0.0658(13) Uani 1 1 d . A -1
N2 N 0.4390(4) 0.3366(5) 0.0470(3) 0.089(2) Uani 1 1 d . A -1
N3 N 0.2798(3) 0.3219(4) 0.2467(3) 0.0643(13) Uani 1 1 d . A -1
N4 N 0.2528(4) 0.3420(5) 0.1662(4) 0.093(2) Uani 1 1 d . A -1
N5 N 0.3552(3) 0.1269(5) 0.2188(3) 0.0609(12) Uani 1 1 d . A -1
N6 N 0.3194(4) 0.1774(6) 0.1392(4) 0.0863(19) Uani 1 1 d . A -1
N7 N 0.0817(4) 1.0099(5) 0.7446(4) 0.107(3) Uani 1 1 d . B -4
N1S N 0.4538(12) 0.5035(10) 0.5307(8) 0.094(5) Uani 0.50 1 d P . .
N9 N 0.7969(7) 0.0840(7) -0.0481(5) 0.119(3) Uani 1 1 d . C -5
B1 B 0.3217(7) 0.2987(10) 0.0879(5) 0.107(4) Uani 1 1 d . A -1
C1 C 0.5951(5) 0.3543(5) 0.0520(4) 0.081(2) Uani 1 1 d . A -1
H1A H 0.6523 0.3486 0.0757 0.097 Uiso 1 1 calc R . .
C2 C 0.6025(6) 0.4079(7) -0.0473(4) 0.115(3) Uani 1 1 d . A -1
H2 H 0.6639 0.4447 -0.1032 0.138 Uiso 1 1 calc R . .
C3 C 0.5033(6) 0.3959(7) -0.0463(4) 0.118(4) Uani 1 1 d . A -1
H3 H 0.4820 0.4250 -0.1029 0.142 Uiso 1 1 calc R . .
C4 C 0.2081(5) 0.3721(5) 0.3000(5) 0.080(2) Uani 1 1 d . A -1
H4 H 0.2078 0.3715 0.3603 0.095 Uiso 1 1 calc R . .
C5 C 0.1340(5) 0.4256(7) 0.2536(6) 0.112(3) Uani 1 1 d . A -1
H5 H 0.0755 0.4690 0.2747 0.135 Uiso 1 1 calc R . .
C6 C 0.1629(6) 0.4026(8) 0.1712(6) 0.129(4) Uani 1 1 d . A -1
H6 H 0.1258 0.4256 0.1254 0.155 Uiso 1 1 calc R . .
C7 C 0.3401(4) 0.0245(6) 0.2491(5) 0.0709(17) Uani 1 1 d . A -1
H7 H 0.3572 -0.0292 0.3033 0.085 Uiso 1 1 calc R . .
C8 C 0.2958(6) 0.0056(9) 0.1909(7) 0.105(3) Uani 1 1 d . A -1
H8 H 0.2774 -0.0612 0.1973 0.126 Uiso 1 1 calc R . .
C9 C 0.2847(6) 0.1022(11) 0.1237(6) 0.119(4) Uani 1 1 d . A -1
H9 H 0.2566 0.1154 0.0730 0.143 Uiso 1 1 calc R . .
C10 C 0.1111(5) 0.9546(6) 0.6737(5) 0.100(3) Uani 1 1 d . B -4
H10A H 0.1634 0.8977 0.6915 0.121 Uiso 1 1 calc R . .
H10B H 0.1499 1.0067 0.6058 0.121 Uiso 1 1 calc R . .
C11 C 0.0201(7) 0.9052(8) 0.6688(10) 0.163(6) Uani 1 1 d . B -4
H11A H -0.0218 0.8592 0.7386 0.196 Uiso 1 1 calc R . .
H11B H -0.0287 0.9645 0.6476 0.196 Uiso 1 1 calc R . .
C12 C 0.0322(18) 0.8445(18) 0.6118(17) 0.287(15) Uani 1 1 d . B -4
H12A H 0.0142 0.7698 0.6595 0.344 Uiso 1 1 calc R . .
H12B H -0.0240 0.8689 0.5808 0.344 Uiso 1 1 calc R . .
C13 C 0.1320(16) 0.8440(17) 0.5360(17) 0.270(11) Uani 1 1 d . B -4
H13A H 0.1487 0.9158 0.4837 0.404 Uiso 1 1 calc R . .
H13B H 0.1269 0.7953 0.5076 0.404 Uiso 1 1 calc R . .
H13C H 0.1900 0.8206 0.5640 0.404 Uiso 1 1 calc R . .
C14 C 0.0006(6) 1.0992(7) 0.7220(6) 0.135(4) Uani 1 1 d . B -4
H14A H -0.0662 1.0682 0.7299 0.162 Uiso 1 1 calc R . .
H14B H -0.0198 1.1306 0.7720 0.162 Uiso 1 1 calc R . .
C15 C 0.0416(6) 1.1874(6) 0.6189(5) 0.106(3) Uani 1 1 d . B -4
H15A H 0.0569 1.1583 0.5680 0.128 Uiso 1 1 calc R . .
H15B H 0.1105 1.2170 0.6087 0.128 Uiso 1 1 calc R . .
C16 C -0.0421(10) 1.2754(9) 0.6063(9) 0.151(5) Uani 1 1 d . B -4
C17 C -0.004(2) 1.380(2) 0.5303(16) 0.124(13) Uani 0.30 1 d P B -4
C18 C 0.1861(6) 1.0509(6) 0.7326(4) 0.095(3) Uani 1 1 d . B -4
H18A H 0.2362 0.9903 0.7464 0.114 Uiso 1 1 calc R . .
H18B H 0.2203 1.1004 0.6623 0.114 Uiso 1 1 calc R . .
C19 C 0.1748(10) 1.1065(9) 0.7979(6) 0.139(5) Uani 1 1 d . B -4
H19A H 0.1388 1.0587 0.8685 0.166 Uiso 1 1 calc R . .
H19B H 0.1287 1.1700 0.7820 0.166 Uiso 1 1 calc R . .
C20 C 0.2854(12) 1.1397(8) 0.7830(6) 0.140(5) Uani 1 1 d . B -4
H20A H 0.3200 1.1888 0.7127 0.168 Uiso 1 1 calc R . .
H20B H 0.3319 1.0761 0.7961 0.168 Uiso 1 1 calc R . .
C21 C 0.2802(14) 1.1946(9) 0.8510(8) 0.214(8) Uani 1 1 d . B -4
H21A H 0.2471 1.2647 0.8295 0.320 Uiso 1 1 calc R . .
H21B H 0.3540 1.2027 0.8468 0.320 Uiso 1 1 calc R . .
H21C H 0.2362 1.1513 0.9200 0.320 Uiso 1 1 calc R . .
C22 C 0.0245(6) 0.9330(7) 0.8521(5) 0.149(5) Uani 1 1 d . B -4
H22A H -0.0008 0.9736 0.8951 0.179 Uiso 1 1 calc R . .
H22B H -0.0408 0.9034 0.8557 0.179 Uiso 1 1 calc R . .
C23 C 0.0932(6) 0.8422(7) 0.8938(5) 0.128(4) Uani 1 1 d . B -4
H23A H 0.1564 0.8698 0.8954 0.153 Uiso 1 1 calc R . .
H23B H 0.1209 0.8014 0.8511 0.153 Uiso 1 1 calc R . .
C24 C 0.0238(9) 0.7711(9) 0.9984(7) 0.229(9) Uani 1 1 d . B -4
H24A H -0.0368 0.7405 0.9957 0.274 Uiso 1 1 calc R . .
H24B H -0.0081 0.8137 1.0391 0.274 Uiso 1 1 calc R . .
C25 C 0.0915(9) 0.6810(9) 1.0476(8) 0.219(9) Uani 1 1 d . B -4
H25A H 0.1012 0.6251 1.0227 0.328 Uiso 1 1 calc R . .
H25B H 0.0537 0.6514 1.1200 0.328 Uiso 1 1 calc R . .
H25C H 0.1629 0.7088 1.0314 0.328 Uiso 1 1 calc R . .
C27 C 0.471(2) 0.3926(12) 0.5773(15) 0.116(7) Uani 0.50 1 d P . -3
C12S C 0.4990(17) 0.3597(12) 0.6709(12) 0.099(5) Uani 0.50 1 d P D -3
C13S C 0.542(2) 0.2525(17) 0.701(2) 0.152(9) Uani 0.50 1 d P D -3
C30 C 0.562(4) 0.227(3) 0.803(2) 0.215(17) Uani 0.50 1 d P D -3
C2S C 0.4070(18) 0.5137(13) 0.4459(14) 0.120(7) Uani 0.50 1 d P . -3
C3S C 0.382(2) 0.6319(17) 0.3857(16) 0.133(7) Uani 0.50 1 d P . -3
C7S C 0.333(2) 0.624(2) 0.3100(19) 0.173(12) Uani 0.50 1 d P . -3
C6S C 0.318(2) 0.716(5) 0.2482(19) 0.28(3) Uani 0.50 1 d P . -3
C42 C 0.7075(7) 0.0951(7) -0.0161(5) 0.087(2) Uani 1 1 d . C -5
C43 C 0.5930(6) 0.1044(8) 0.0252(5) 0.109(3) Uani 1 1 d . C -5
H43A H 0.5573 0.0498 0.0223 0.163 Uiso 1 1 calc R . .
H43B H 0.5707 0.1749 -0.0130 0.163 Uiso 1 1 calc R . .
H43C H 0.5719 0.0949 0.0947 0.163 Uiso 1 1 calc R . .
C171 C -0.030(2) 1.3308(15) 0.6556(15) 0.204(11) Uani 0.70 1 d P B -4
C10S C 0.3555(14) 0.5494(14) 0.6098(12) 0.090(4) Uani 0.50 1 d P . -3
C35S C 0.2143(17) 1.4919(14) 0.8459(15) 0.131(7) Uani 0.50 1 d P E -3
C26 C 0.2535(18) 0.4917(17) 0.6640(15) 0.115(6) Uani 0.50 1 d P . -3
C34S C 0.8248(13) 0.4813(14) 0.2489(14) 0.103(5) Uani 0.50 1 d P F -3
C11S C 0.3652(15) 0.4540(13) 0.5907(14) 0.097(5) Uani 0.50 1 d P G -4
C14S C 0.480(3) 0.4159(18) 0.5110(16) 0.180(14) Uani 0.50 1 d P . -4
C8S C 0.284(2) 0.525(3) 0.556(3) 0.27(2) Uani 0.50 1 d P G -4
C9S C 0.178(2) 0.516(4) 0.640(3) 0.27(2) Uani 0.50 1 d P G -4
H25 H 0.293(5) 0.327(5) 0.029(4) 0.072(17) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
O O 0.0106 0.0060 '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 N5 80.62(19) . .
N3 Mo1 N1 80.54(15) . .
N5 Mo1 N1 80.63(19) . .
N3 Mo1 S3 87.29(11) . .
N5 Mo1 S3 85.65(12) . .
N1 Mo1 S3 162.94(13) . .
N3 Mo1 S1 164.34(13) . .
N5 Mo1 S1 87.40(12) . .
N1 Mo1 S1 87.63(11) . .
S3 Mo1 S1 101.90(4) . .
N3 Mo1 S2 87.47(15) . .
N5 Mo1 S2 164.57(13) . .
N1 Mo1 S2 87.80(15) . .
S3 Mo1 S2 103.65(4) . .
S1 Mo1 S2 102.38(5) . .
N3 Mo1 Fe2 95.81(12) . .
N5 Mo1 Fe2 138.06(12) . .
N1 Mo1 Fe2 140.42(15) . .
S3 Mo1 Fe2 52.41(3) . .
S1 Mo1 Fe2 99.84(3) . .
S2 Mo1 Fe2 52.62(3) . .
N3 Mo1 Fe1 139.23(10) . .
N5 Mo1 Fe1 96.98(13) . .
N1 Mo1 Fe1 139.65(11) . .
S3 Mo1 Fe1 52.04(3) . .
S1 Mo1 Fe1 52.05(3) . .
S2 Mo1 Fe1 98.44(4) . .
Fe2 Mo1 Fe1 59.23(2) . .
N3 Mo1 Fe3 139.52(15) . .
N5 Mo1 Fe3 139.43(12) . .
N1 Mo1 Fe3 97.79(12) . .
S3 Mo1 Fe3 99.22(4) . .
S1 Mo1 Fe3 52.09(3) . .
S2 Mo1 Fe3 52.10(3) . .
Fe2 Mo1 Fe3 60.10(2) . .
Fe1 Mo1 Fe3 58.50(2) . .
S3 Fe1 S1 108.69(4) . .
S3 Fe1 S4 105.14(5) . .
S1 Fe1 S4 106.38(5) . .
S3 Fe1 Fe3 104.15(4) . .
S1 Fe1 Fe3 54.03(4) . .
S4 Fe1 Fe3 55.21(3) . .
S3 Fe1 Fe2 53.65(3) . .
S1 Fe1 Fe2 103.54(4) . .
S4 Fe1 Fe2 54.92(3) . .
Fe3 Fe1 Fe2 61.37(3) . .
S3 Fe1 Mo1 55.52(3) . .
S1 Fe1 Mo1 55.65(3) . .
S4 Fe1 Mo1 103.60(4) . .
Fe3 Fe1 Mo1 61.17(2) . .
Fe2 Fe1 Mo1 60.29(2) . .
F1 Fe2 S3 111.47(10) . .
F1 Fe2 S2 114.34(11) . .
S3 Fe2 S2 109.76(5) . .
F1 Fe2 S4 111.08(11) . .
S3 Fe2 S4 106.40(5) . .
S2 Fe2 S4 103.22(5) . .
F1 Fe2 Fe1 143.81(10) . .
S3 Fe2 Fe1 53.25(4) . .
S2 Fe2 Fe1 101.84(4) . .
S4 Fe2 Fe1 56.66(3) . .
F1 Fe2 Mo1 143.79(10) . .
S3 Fe2 Mo1 55.51(3) . .
S2 Fe2 Mo1 55.80(4) . .
S4 Fe2 Mo1 105.12(4) . .
Fe1 Fe2 Mo1 60.477(19) . .
F1 Fe2 Fe3 146.60(10) . .
S3 Fe2 Fe3 101.85(4) . .
S2 Fe2 Fe3 52.94(3) . .
S4 Fe2 Fe3 54.74(4) . .
Fe1 Fe2 Fe3 59.01(2) . .
Mo1 Fe2 Fe3 60.45(2) . .
F2 Fe3 S1 111.58(13) . .
F2 Fe3 S2 115.83(11) . .
S1 Fe3 S2 108.51(5) . .
F2 Fe3 S4 109.54(12) . .
S1 Fe3 S4 107.49(5) . .
S2 Fe3 S4 103.29(5) . .
F2 Fe3 Fe1 141.67(11) . .
S1 Fe3 Fe1 53.53(4) . .
S2 Fe3 Fe1 102.47(4) . .
S4 Fe3 Fe1 56.89(3) . .
F2 Fe3 Fe2 146.55(13) . .
S1 Fe3 Fe2 101.69(4) . .
S2 Fe3 Fe2 53.09(3) . .
S4 Fe3 Fe2 54.66(3) . .
Fe1 Fe3 Fe2 59.61(3) . .
F2 Fe3 Mo1 146.22(12) . .
S1 Fe3 Mo1 55.17(3) . .
S2 Fe3 Mo1 55.39(4) . .
S4 Fe3 Mo1 104.22(4) . .
Fe1 Fe3 Mo1 60.32(2) . .
Fe2 Fe3 Mo1 59.45(2) . .
Fe1 S1 Fe3 72.44(4) . .
Fe1 S1 Mo1 72.30(4) . .
Fe3 S1 Mo1 72.74(4) . .
Fe3 S2 Fe2 73.97(4) . .
Fe3 S2 Mo1 72.51(4) . .
Fe2 S2 Mo1 71.59(4) . .
Fe1 S3 Fe2 73.09(4) . .
Fe1 S3 Mo1 72.44(4) . .
Fe2 S3 Mo1 72.08(4) . .
Fe2 S4 Fe3 70.60(4) . .
Fe2 S4 Fe1 68.42(4) . .
Fe3 S4 Fe1 67.91(4) . .
C1 N1 N2 107.4(4) . .
C1 N1 Mo1 131.3(4) . .
N2 N1 Mo1 121.3(3) . .
C3 N2 N1 108.2(6) . .
C3 N2 B1 130.9(6) . .
N1 N2 B1 121.0(4) . .
C4 N3 N4 107.5(4) . .
C4 N3 Mo1 130.7(4) . .
N4 N3 Mo1 121.9(4) . .
C6 N4 N3 109.0(6) . .
C6 N4 B1 130.4(6) . .
N3 N4 B1 120.6(4) . .
C7 N5 N6 106.4(5) . .
C7 N5 Mo1 132.3(4) . .
N6 N5 Mo1 121.3(5) . .
C9 N6 N5 107.9(7) . .
C9 N6 B1 131.8(7) . .
N5 N6 B1 120.2(6) . .
C18 N7 C10 106.7(5) . .
C18 N7 C14 111.8(7) . .
C10 N7 C14 110.9(7) . .
C18 N7 C22 111.1(7) . .
C10 N7 C22 110.8(7) . .
C14 N7 C22 105.6(5) . .
C14S N1S C27 131(2) 2_666 .
C14S N1S C2S 105.3(14) 2_666 .
C27 N1S C2S 104.5(11) . .
C14S N1S C10S 96.1(17) 2_666 .
C27 N1S C10S 112.0(13) . .
C2S N1S C10S 106.5(13) . .
C14S N1S C27 31.1(10) 2_666 2_666
C27 N1S C27 134.6(12) . 2_666
C2S N1S C27 75.0(10) . 2_666
C10S N1S C27 111.4(12) . 2_666
N2 B1 N4 109.2(9) . .
N2 B1 N6 108.4(5) . .
N4 B1 N6 107.9(6) . .
N1 C1 C2 109.8(6) . .
C3 C2 C1 104.8(6) . .
N2 C3 C2 109.9(6) . .
N3 C4 C5 109.4(7) . .
C6 C5 C4 105.7(6) . .
N4 C6 C5 108.4(7) . .
N5 C7 C8 110.8(8) . .
C9 C8 C7 105.1(8) . .
C8 C9 N6 109.7(6) . .
N7 C10 C11 118.6(7) . .
C12 C11 C10 126.7(13) . .
C13 C12 C11 121(2) . .
C15 C14 N7 115.0(5) . .
C14 C15 C16 110.8(7) . .
C171 C16 C17 74.8(18) . .
C171 C16 C15 103.9(13) . .
C17 C16 C15 117.9(12) . .
C16 C17 C171 50.4(11) . .
C19 C18 N7 115.0(7) . .
C18 C19 C20 110.4(7) . .
C19 C20 C21 113.3(11) . .
C23 C22 N7 115.0(5) . .
C22 C23 C24 108.6(6) . .
C23 C24 C25 111.0(7) . .
N1S C27 C12S 114.7(14) . .
N1S C27 N1S 45.4(12) . 2_666
C12S C27 N1S 118.0(14) . 2_666
C13S C12S C27 112.0(15) . .
C12S C13S C30 106.3(18) . .
C3S C2S N1S 112.3(14) . .
C2S C3S C7S 104.3(17) . .
C6S C7S C3S 112(3) . .
N9 C42 C43 177.3(10) . .
C16 C171 C17 54.9(14) . .
C26 C10S N1S 116.6(14) . .
C10S C26 C34S 115.6(17) . 2_666
C8S C11S C14S 122(2) . .
N1S C14S C11S 103.1(18) 2_666 .
C11S C8S C9S 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N3 2.233(4) .
Mo1 N5 2.235(5) .
Mo1 N1 2.246(4) .
Mo1 S3 2.3600(11) .
Mo1 S1 2.3656(11) .
Mo1 S2 2.3749(15) .
Mo1 Fe2 2.7245(9) .
Mo1 Fe1 2.7295(7) .
Mo1 Fe3 2.7523(9) .
Fe1 S3 2.2573(13) .
Fe1 S1 2.2593(13) .
Fe1 S4 2.4214(13) .
Fe1 Fe3 2.6787(10) .
Fe1 Fe2 2.6953(10) .
Fe2 F1 1.864(3) .
Fe2 S3 2.2690(13) .
Fe2 S2 2.2816(13) .
Fe2 S4 2.3720(13) .
Fe2 Fe3 2.7426(10) .
Fe3 F2 1.860(3) .
Fe3 S1 2.2739(14) .
Fe3 S2 2.2771(13) .
Fe3 S4 2.3742(13) .
N1 C1 1.326(7) .
N1 N2 1.360(6) .
N2 C3 1.346(8) .
N2 B1 1.524(11) .
N3 C4 1.334(8) .
N3 N4 1.361(7) .
N4 C6 1.347(8) .
N4 B1 1.524(11) .
N5 C7 1.315(8) .
N5 N6 1.386(6) .
N6 C9 1.347(12) .
N6 B1 1.530(13) .
N7 C18 1.498(11) .
N7 C10 1.515(12) .
N7 C14 1.529(7) .
N7 C22 1.530(7) .
N1S C14S 1.30(2) 2_666
N1S C27 1.43(2) .
N1S C2S 1.632(17) .
N1S C10S 1.68(2) .
N1S C27 1.75(2) 2_666
N9 C42 1.113(9) .
C1 C2 1.398(8) .
C2 C3 1.349(12) .
C4 C5 1.390(9) .
C5 C6 1.371(13) .
C7 C8 1.392(9) .
C8 C9 1.344(14) .
C10 C11 1.523(14) .
C11 C12 1.43(2) .
C12 C13 1.41(2) .
C14 C15 1.515(9) .
C15 C16 1.521(10) .
C16 C171 1.36(2) .
C16 C17 1.45(3) .
C17 C171 1.71(3) .
C18 C19 1.484(13) .
C19 C20 1.512(15) .
C20 C21 1.536(13) .
C22 C23 1.505(9) .
C23 C24 1.516(10) .
C24 C25 1.533(12) .
C27 C12S 1.528(19) .
C27 N1S 1.75(2) 2_666
C12S C13S 1.45(2) .
C13S C30 1.62(3) .
C2S C3S 1.57(2) .
C3S C7S 1.62(3) .
C7S C6S 1.28(5) .
C42 C43 1.416(10) .
C10S C26 1.44(3) .
C26 C34S 1.53(3) 2_666
C11S C8S 1.45(4) .
C11S C14S 1.74(4) .
C14S N1S 1.30(2) 2_666
C8S C9S 1.50(4) .
