#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:39:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178879 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/08/4110858.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_4110858
loop_
_publ_author_name
'Curtis P. Berlinguette'
'R. H. Holm'
_publ_contact_author_address
;
      Department of Chemistry and Chemical Biology
      Harvard University
      12 Oxford Street
      Cambridge, MA 02138
      USA
;
_publ_contact_author_email       holm@chemistry.harvard.edu
_publ_contact_author_fax         '617 496-9289'
_publ_contact_author_name        'Richard H. Holm'
_publ_contact_author_phone       '617 495-0853'
_publ_section_title
;
 Edge-Bridged Mo2Fe6S8 to PN-Type Mo2Fe6S9 Cluster Conversion: Structural
 Fate of the Attacking Sulfide/Selenide Nucleophile
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11993
_journal_page_last               12000
_journal_paper_doi               10.1021/ja063604x
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C92 H164 B4 Fe12 Mo4 N37 S20'
_chemical_formula_sum            'C92 H164 B4 Fe12 Mo4 N37 S20'
_chemical_formula_weight         3527.0
_chemical_name_common            (Et4N)5[8].8MeCN
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.478(9)
_cell_length_b                   26.208(7)
_cell_length_c                   16.165(6)
_cell_measurement_reflns_used    17421
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.551
_cell_measurement_theta_min      2.233
_cell_volume                     15454(8)
_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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17421
_diffrn_reflns_theta_full        17.23
_diffrn_reflns_theta_max         17.23
_diffrn_reflns_theta_min         1.12
_exptl_absorpt_coefficient_mu    1.719
_exptl_absorpt_correction_T_max  0.8334
_exptl_absorpt_correction_T_min  0.6831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             7084
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.142
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         4212
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.121
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0834P)²+403.0166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1968
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                3496
_reflns_number_total             4212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja063604xsi20060523_110500_5.cif
_cod_data_source_block           compound8
_cod_database_code               4110858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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
Mo2 Mo 0.89633(4) 0.84100(6) 0.60265(12) 0.0292(5) Uani 1 1 d . . .
Mo1 Mo 0.87180(4) 1.11911(6) 0.62477(11) 0.0315(6) Uani 1 1 d . . .
Fe3 Fe 0.87233(7) 1.02815(10) 0.70581(19) 0.0337(9) Uani 1 1 d . . .
Fe1 Fe 0.93834(6) 1.07458(9) 0.65850(18) 0.0261(9) Uani 1 1 d . . .
Fe2 Fe 0.88998(7) 1.03380(10) 0.53971(18) 0.0302(9) Uani 1 1 d . . .
Fe4 Fe 0.89997(7) 0.93340(10) 0.53036(19) 0.0333(9) Uani 1 1 d . . .
Fe5 Fe 0.87940(7) 0.92601(10) 0.69341(18) 0.0315(9) Uani 1 1 d . . .
Fe6 Fe 0.95205(6) 0.90503(9) 0.64903(17) 0.0218(9) Uani 1 1 d . . .
S2 S 0.92170(13) 1.10534(17) 0.5330(3) 0.0354(18) Uani 1 1 d . . .
S1 S 0.89684(13) 1.0988(2) 0.7569(3) 0.0363(18) Uani 1 1 d . . .
S6 S 0.92392(12) 0.98803(17) 0.6414(4) 0.0299(14) Uiso 1 1 d . . .
S3 S 0.83455(13) 1.04761(19) 0.5991(3) 0.0363(18) Uani 1 1 d . . .
S8 S 0.91509(12) 0.86213(19) 0.7387(3) 0.0294(18) Uani 1 1 d . . .
S5 S 0.84764(13) 0.97003(19) 0.7880(4) 0.0395(19) Uani 1 1 d . . .
S7 S 0.94384(13) 0.87578(19) 0.5186(3) 0.0317(17) Uani 1 1 d . . .
S9 S 0.84797(13) 0.8975(2) 0.5816(4) 0.0416(19) Uani 1 1 d . . .
S4 S 0.88879(15) 0.9862(2) 0.4276(4) 0.0401(19) Uani 1 1 d . . .
S10 S 0.99188(14) 1.10149(19) 0.6979(4) 0.0439(19) Uani 1 1 d . . .
N6 N 0.8721(4) 1.2401(5) 0.6210(11) 0.036(4) Uiso 1 1 d . . .
N5 N 0.8926(4) 1.2003(5) 0.6374(11) 0.042(5) Uiso 1 1 d . . .
N11 N 0.9272(4) 0.7711(6) 0.6120(12) 0.057(5) Uiso 1 1 d . . .
N1 N 0.8424(4) 1.1543(5) 0.5124(10) 0.033(4) Uiso 1 1 d . . .
N2 N 0.8298(4) 1.2044(5) 0.5202(10) 0.036(4) Uiso 1 1 d . . .
N1C N 0.0000 0.0000 0.916(2) 0.086(10) Uiso 1 2 d S . .
N10 N 0.8507(3) 0.7414(4) 0.6392(9) 0.022(4) Uiso 1 1 d . . .
N12 N 0.9171(4) 0.7245(5) 0.6011(10) 0.035(4) Uiso 1 1 d . . .
C14 C 0.8081(5) 0.7596(7) 0.7394(13) 0.040(6) Uiso 1 1 d . . .
H14 H 0.7887 0.7568 0.7786 0.048 Uiso 1 1 calc R . .
N7 N 0.8771(4) 0.7991(5) 0.4908(10) 0.036(5) Uiso 1 1 d . . .
B1 B 0.8342(8) 1.2310(10) 0.604(2) 0.074(9) Uiso 1 1 d . . .
H1 H 0.8225 1.2654 0.5979 0.089 Uiso 1 1 calc R . .
N8 N 0.8706(4) 0.7487(5) 0.4943(10) 0.031(4) Uiso 1 1 d . . .
C13 C 0.8287(4) 0.7967(7) 0.7210(12) 0.026(5) Uiso 1 1 d . . .
H13 H 0.8261 0.8287 0.7481 0.031 Uiso 1 1 calc R . .
N9 N 0.8526(3) 0.7904(5) 0.6663(9) 0.021(4) Uiso 1 1 d . . .
N4 N 0.8123(4) 1.2028(5) 0.6739(10) 0.036(4) Uiso 1 1 d . . .
C12 C 0.8592(5) 0.7293(8) 0.4125(15) 0.061(7) Uiso 1 1 d . . .
H12 H 0.8527 0.6954 0.3976 0.073 Uiso 1 1 calc R . .
C10 C 0.8685(5) 0.8137(7) 0.4095(13) 0.040(6) Uiso 1 1 d . . .
H10 H 0.8684 0.8478 0.3896 0.048 Uiso 1 1 calc R . .
C16 C 0.9639(4) 0.7604(6) 0.6277(11) 0.016(5) Uiso 1 1 d . . .
H16 H 0.9808 0.7867 0.6413 0.019 Uiso 1 1 calc R . .
N3 N 0.8258(4) 1.1542(5) 0.6897(10) 0.029(4) Uiso 1 1 d . . .
C6 C 0.8900(5) 1.2812(7) 0.6402(14) 0.054(7) Uiso 1 1 d . . .
H6 H 0.8798 1.3144 0.6373 0.065 Uiso 1 1 calc R . .
C8 C 0.7826(5) 1.1835(6) 0.7779(13) 0.033(6) Uiso 1 1 d . . .
H8 H 0.7653 1.1823 0.8219 0.040 Uiso 1 1 calc R . .
C9 C 0.7869(6) 1.2218(9) 0.7290(16) 0.067(7) Uiso 1 1 d . . .
H9 H 0.7757 1.2545 0.7305 0.080 Uiso 1 1 calc R . .
C18 C 0.9430(4) 0.6891(6) 0.6094(13) 0.028(5) Uiso 1 1 d . . .
H18 H 0.9383 0.6536 0.6060 0.034 Uiso 1 1 calc R . .
C7 C 0.8058(5) 1.1456(7) 0.7583(14) 0.044(6) Uiso 1 1 d . . .
H7 H 0.8080 1.1152 0.7902 0.053 Uiso 1 1 calc R . .
C5 C 0.9251(4) 1.2716(6) 0.6649(12) 0.026(5) Uiso 1 1 d . . .
H5 H 0.9445 1.2943 0.6778 0.031 Uiso 1 1 calc R . .
C3 C 0.8120(5) 1.2107(8) 0.4439(15) 0.060(7) Uiso 1 1 d . . .
H3 H 0.8008 1.2416 0.4264 0.072 Uiso 1 1 calc R . .
C1 C 0.8348(4) 1.1364(7) 0.4406(13) 0.029(5) Uiso 1 1 d . . .
H1A H 0.8432 1.1049 0.4188 0.035 Uiso 1 1 calc R . .
C4 C 0.9239(5) 1.2181(6) 0.6656(12) 0.029(5) Uiso 1 1 d . . .
H4 H 0.9434 1.1971 0.6843 0.035 Uiso 1 1 calc R . .
N1B N 0.0276(4) 0.7613(5) 0.3844(10) 0.036(5) Uiso 1 1 d . . .
C17 C 0.9751(5) 0.7080(6) 0.6225(13) 0.034(6) Uiso 1 1 d . . .
H17 H 0.9985 0.6923 0.6272 0.041 Uiso 1 1 calc R . .
C15 C 0.8227(4) 0.7235(7) 0.6838(12) 0.030(5) Uiso 1 1 d . . .
H15 H 0.8135 0.6898 0.6785 0.036 Uiso 1 1 calc R . .
C6B C -0.0007(5) 0.7330(7) 0.3393(13) 0.033(6) Uiso 1 1 d . . .
H6B1 H 0.0078 0.6975 0.3299 0.039 Uiso 1 1 calc R . .
H6B2 H -0.0047 0.7491 0.2847 0.039 Uiso 1 1 calc R . .
C4B C 0.0601(5) 0.7632(7) 0.3287(13) 0.036(6) Uiso 1 1 d . . .
H4B1 H 0.0533 0.7840 0.2799 0.044 Uiso 1 1 calc R . .
H4B2 H 0.0647 0.7281 0.3086 0.044 Uiso 1 1 calc R . .
C2 C 0.8126(5) 1.1698(7) 0.4009(14) 0.045(6) Uiso 1 1 d . . .
H2 H 0.7999 1.1640 0.3505 0.054 Uiso 1 1 calc R . .
C11 C 0.8602(5) 0.7719(7) 0.3633(14) 0.047(7) Uiso 1 1 d . . .
H11 H 0.8558 0.7721 0.3054 0.057 Uiso 1 1 calc R . .
C3B C -0.0004(6) 0.8446(9) 0.3426(17) 0.091(9) Uiso 1 1 d . . .
H3B1 H 0.0125 0.8383 0.2904 0.136 Uiso 1 1 calc R . .
H3B2 H 0.0019 0.8807 0.3576 0.136 Uiso 1 1 calc R . .
H3B3 H -0.0264 0.8360 0.3360 0.136 Uiso 1 1 calc R . .
C9B C 0.0495(6) 0.6797(8) 0.4456(17) 0.083(8) Uiso 1 1 d . . .
H9B1 H 0.0464 0.6717 0.3868 0.125 Uiso 1 1 calc R . .
H9B2 H 0.0339 0.6570 0.4786 0.125 Uiso 1 1 calc R . .
H9B3 H 0.0752 0.6749 0.4614 0.125 Uiso 1 1 calc R . .
C7B C -0.0364(6) 0.7321(9) 0.3870(17) 0.077(8) Uiso 1 1 d . . .
H7B1 H -0.0318 0.7206 0.4438 0.116 Uiso 1 1 calc R . .
H7B2 H -0.0536 0.7086 0.3600 0.116 Uiso 1 1 calc R . .
H7B3 H -0.0470 0.7664 0.3880 0.116 Uiso 1 1 calc R . .
C2B C 0.0148(6) 0.8145(7) 0.4046(15) 0.053(7) Uiso 1 1 d . . .
H2B1 H -0.0036 0.8117 0.4495 0.064 Uiso 1 1 calc R . .
H2B2 H 0.0361 0.8333 0.4275 0.064 Uiso 1 1 calc R . .
C5B C 0.0961(6) 0.7839(9) 0.3624(16) 0.076(8) Uiso 1 1 d . . .
H5B1 H 0.0912 0.8141 0.3965 0.115 Uiso 1 1 calc R . .
H5B2 H 0.1121 0.7933 0.3162 0.115 Uiso 1 1 calc R . .
H5B3 H 0.1080 0.7577 0.3961 0.115 Uiso 1 1 calc R . .
C8B C 0.0389(6) 0.7326(8) 0.4605(17) 0.083(9) Uiso 1 1 d . . .
H8B1 H 0.0598 0.7507 0.4863 0.100 Uiso 1 1 calc R . .
H8B2 H 0.0184 0.7331 0.5005 0.100 Uiso 1 1 calc R . .
C2C C -0.0138(4) 0.0415(6) 0.9757(12) 0.021(5) Uiso 1 1 d . . .
H2C1 H 0.0071 0.0548 1.0082 0.026 Uiso 1 1 calc R . .
H2C2 H -0.0315 0.0262 1.0150 0.026 Uiso 1 1 calc R . .
C3C C -0.0325(6) 0.0864(8) 0.9303(16) 0.077(8) Uiso 1 1 d . . .
H3C1 H -0.0181 0.0955 0.8813 0.116 Uiso 1 1 calc R . .
H3C2 H -0.0341 0.1159 0.9675 0.116 Uiso 1 1 calc R . .
H3C3 H -0.0573 0.0763 0.9134 0.116 Uiso 1 1 calc R . .
N1A N 0.7753(5) 0.4604(7) 0.8059(13) 0.066(6) Uiso 1 1 d . . .
C6A C 0.7494(7) 0.4476(9) 0.7300(19) 0.102(10) Uiso 1 1 d . . .
H6A1 H 0.7248 0.4622 0.7397 0.122 Uiso 1 1 calc R . .
H6A2 H 0.7596 0.4630 0.6790 0.122 Uiso 1 1 calc R . .
C4A C 0.7571(10) 0.4471(12) 0.877(2) 0.163(14) Uiso 1 1 d . . .
H4A1 H 0.7511 0.4105 0.8705 0.196 Uiso 1 1 calc R . .
H4A2 H 0.7334 0.4655 0.8746 0.196 Uiso 1 1 calc R . .
C3S C 1.0000 0.0000 0.4754(18) 0.032(8) Uiso 1 2 d S . .
C5S C 0.7365(6) 0.3031(9) 0.4602(18) 0.084(9) Uiso 1 1 d . . .
C17S C 0.8388(11) 0.3727(16) 0.473(3) 0.053(13) Uiso 0.50 1 d P . .
N4S N 0.7492(6) 0.3093(7) 0.3913(14) 0.080(6) Uiso 1 1 d . . .
C14S C 0.7623(8) 0.6338(12) 0.537(3) 0.021(10) Uiso 0.50 1 d P . .
C6S C 0.7173(7) 0.2919(10) 0.530(2) 0.103(10) Uiso 1 1 d . . .
C2S C 1.0000 0.0000 0.391(2) 0.056(10) Uiso 1 2 d S . .
C15S C 0.7510(8) 0.6149(10) 0.596(2) 0.005(9) Uiso 0.50 1 d P . .
C8S C 0.8875(11) 0.0742(15) 0.246(3) 0.191(18) Uiso 1 1 d . A -2
B2 B 0.8771(8) 0.7132(11) 0.579(2) 0.074(10) Uiso 1 1 d . . .
H2A H 0.8714 0.6762 0.5713 0.089 Uiso 1 1 calc R . .
C10S C 0.9695(8) 0.3961(11) 0.640(2) 0.013(9) Uiso 0.50 1 d P B -1
C9S C 0.9133(7) 0.0852(10) 0.281(2) 0.098(10) Uiso 1 1 d . A -2
C18S C 0.8492(9) 0.3616(12) 0.420(2) 0.018(10) Uiso 0.50 1 d P . .
C3A C 0.8283(9) 0.4147(13) 0.760(2) 0.167(15) Uiso 1 1 d . . .
H3A1 H 0.8537 0.4106 0.7795 0.251 Uiso 1 1 calc R . .
H3A2 H 0.8260 0.4471 0.7305 0.251 Uiso 1 1 calc R . .
H3A3 H 0.8219 0.3865 0.7235 0.251 Uiso 1 1 calc R . .
C7A C 0.7888(8) 0.5115(11) 0.806(2) 0.138(13) Uiso 1 1 d . . .
H7A1 H 0.8046 0.5157 0.7567 0.166 Uiso 1 1 calc R . .
H7A2 H 0.8047 0.5156 0.8552 0.166 Uiso 1 1 calc R . .
C2A C 0.8071(8) 0.4148(12) 0.822(2) 0.138(13) Uiso 1 1 d . . .
H2A1 H 0.8210 0.4219 0.8729 0.166 Uiso 1 1 calc R . .
H2A2 H 0.7951 0.3811 0.8273 0.166 Uiso 1 1 calc R . .
C5A C 0.7694(11) 0.4524(16) 0.961(3) 0.22(2) Uiso 1 1 d . . .
H5A1 H 0.7764 0.4879 0.9713 0.333 Uiso 1 1 calc R . .
H5A2 H 0.7906 0.4301 0.9703 0.333 Uiso 1 1 calc R . .
H5A3 H 0.7495 0.4427 0.9987 0.333 Uiso 1 1 calc R . .
C4C C 0.0326(6) 0.0208(8) 0.8665(15) 0.061(7) Uiso 1 1 d . . .
H4C1 H 0.0419 -0.0071 0.8310 0.074 Uiso 1 1 calc R . .
H4C2 H 0.0232 0.0478 0.8293 0.074 Uiso 1 1 calc R . .
C5C C 0.0628(6) 0.0413(9) 0.9101(18) 0.088(9) Uiso 1 1 d . . .
H5C1 H 0.0716 0.0720 0.8819 0.132 Uiso 1 1 calc R . .
H5C2 H 0.0826 0.0159 0.9120 0.132 Uiso 1 1 calc R . .
H5C3 H 0.0553 0.0499 0.9666 0.132 Uiso 1 1 calc R . .
C9A C 0.7463(13) 0.3871(15) 0.719(3) 0.25(2) Uiso 1 1 d . . .
H9A1 H 0.7651 0.3702 0.7526 0.370 Uiso 1 1 calc R . .
H9A2 H 0.7501 0.3783 0.6605 0.370 Uiso 1 1 calc R . .
H9A3 H 0.7220 0.3757 0.7363 0.370 Uiso 1 1 calc R . .
N7S N 0.8416(10) 0.0951(14) 0.222(3) 0.232(17) Uiso 1 1 d . A -2
C8A C 0.7623(12) 0.5531(15) 0.806(3) 0.23(2) Uiso 1 1 d . . .
H8A1 H 0.7438 0.5469 0.8489 0.343 Uiso 1 1 calc R . .
H8A2 H 0.7504 0.5551 0.7519 0.343 Uiso 1 1 calc R . .
H8A3 H 0.7750 0.5853 0.8176 0.343 Uiso 1 1 calc R . .
N1S N 0.9862(9) 0.0066(16) 0.327(3) 0.083(15) Uiso 0.50 1 d P . .
C11S C 0.9509(11) 0.4099(14) 0.676(3) 0.050(13) Uiso 0.50 1 d P B -1
N12S N 0.9300(15) 0.444(2) 0.732(4) 0.15(2) Uiso 0.50 1 d P B -1
N13S N 0.7790(8) 0.6446(11) 0.500(2) 0.041(10) Uiso 0.50 1 d P . .
N16S N 0.8496(15) 0.401(2) 0.536(4) 0.15(2) 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
N11 Mo2 N7 78.7(6) . .
N11 Mo2 N9 80.9(5) . .
N7 Mo2 N9 82.1(5) . .
N11 Mo2 S9 161.2(4) . .
N7 Mo2 S9 87.5(4) . .
N9 Mo2 S9 84.7(3) . .
N11 Mo2 S8 89.0(5) . .
N7 Mo2 S8 163.6(4) . .
N9 Mo2 S8 85.4(4) . .
S9 Mo2 S8 101.87(19) . .
N11 Mo2 S7 89.2(5) . .
N7 Mo2 S7 87.4(4) . .
N9 Mo2 S7 166.7(4) . .
S9 Mo2 S7 102.96(19) . .
S8 Mo2 S7 103.31(18) . .
N11 Mo2 Fe4 140.3(5) . .
N7 Mo2 Fe4 96.1(4) . .
N9 Mo2 Fe4 137.9(3) . .
S9 Mo2 Fe4 53.26(14) . .
S8 Mo2 Fe4 100.29(15) . .
S7 Mo2 Fe4 51.14(14) . .
N11 Mo2 Fe5 140.5(5) . .
N7 Mo2 Fe5 139.8(4) . .
N9 Mo2 Fe5 94.2(3) . .
S9 Mo2 Fe5 52.39(15) . .
S8 Mo2 Fe5 51.51(14) . .
S7 Mo2 Fe5 99.11(15) . .
Fe4 Mo2 Fe5 60.77(9) . .
N11 Mo2 Fe6 96.5(4) . .
N7 Mo2 Fe6 139.2(4) . .
N9 Mo2 Fe6 137.7(4) . .
S9 Mo2 Fe6 102.26(14) . .
S8 Mo2 Fe6 52.32(13) . .
S7 Mo2 Fe6 51.87(14) . .
Fe4 Mo2 Fe6 62.05(9) . .
Fe5 Mo2 Fe6 61.47(8) . .
N3 Mo1 N5 79.5(5) . .
N3 Mo1 N1 81.5(5) . .
N5 Mo1 N1 81.4(5) . .
N3 Mo1 S3 88.6(4) . .
N5 Mo1 S3 163.1(4) . .
N1 Mo1 S3 84.9(4) . .
N3 Mo1 S2 162.4(4) . .
N5 Mo1 S2 86.7(4) . .
N1 Mo1 S2 85.7(4) . .
S3 Mo1 S2 102.21(18) . .
N3 Mo1 S1 87.6(4) . .
N5 Mo1 S1 90.0(5) . .
N1 Mo1 S1 167.2(4) . .
S3 Mo1 S1 101.64(19) . .
S2 Mo1 S1 103.42(19) . .
N3 Mo1 Fe2 141.3(4) . .
N5 Mo1 Fe2 137.6(4) . .
N1 Mo1 Fe2 92.5(4) . .
S3 Mo1 Fe2 52.69(14) . .
S2 Mo1 Fe2 50.93(13) . .
S1 Mo1 Fe2 100.20(15) . .
N3 Mo1 Fe3 98.2(4) . .
N5 Mo1 Fe3 140.9(4) . .
N1 Mo1 Fe3 137.3(4) . .
S3 Mo1 Fe3 52.46(14) . .
S2 Mo1 Fe3 99.33(14) . .
S1 Mo1 Fe3 50.96(15) . .
Fe2 Mo1 Fe3 61.25(9) . .
N3 Mo1 Fe1 139.7(4) . .
N5 Mo1 Fe1 94.9(4) . .
N1 Mo1 Fe1 137.6(4) . .
S3 Mo1 Fe1 101.95(14) . .
S2 Mo1 Fe1 51.88(14) . .
S1 Mo1 Fe1 52.33(14) . .
Fe2 Mo1 Fe1 62.20(9) . .
Fe3 Mo1 Fe1 61.70(8) . .
S5 Fe3 S1 121.0(2) . .
S5 Fe3 S3 111.4(2) . .
S1 Fe3 S3 109.9(2) . .
S5 Fe3 S6 106.2(2) . .
S1 Fe3 S6 102.2(2) . .
S3 Fe3 S6 104.2(2) . .
S5 Fe3 Fe5 53.15(16) . .
S1 Fe3 Fe5 144.96(19) . .
S3 Fe3 Fe5 103.00(17) . .
S6 Fe3 Fe5 57.08(13) . .
S5 Fe3 Mo1 152.81(18) . .
S1 Fe3 Mo1 56.63(15) . .
S3 Fe3 Mo1 55.38(14) . .
S6 Fe3 Mo1 100.44(16) . .
Fe5 Fe3 Mo1 146.60(15) . .
S5 Fe3 Fe2 135.6(2) . .
S1 Fe3 Fe2 102.89(18) . .
S3 Fe3 Fe2 52.44(16) . .
S6 Fe3 Fe2 54.43(15) . .
Fe5 Fe3 Fe2 87.64(12) . .
Mo1 Fe3 Fe2 59.14(9) . .
S5 Fe3 Fe1 144.29(19) . .
S1 Fe3 Fe1 52.60(15) . .
S3 Fe3 Fe1 102.54(18) . .
S6 Fe3 Fe1 52.92(13) . .
Fe5 Fe3 Fe1 109.17(11) . .
Mo1 Fe3 Fe1 59.63(8) . .
Fe2 Fe3 Fe1 60.79(10) . .
S10 Fe1 S2 112.8(2) . .
S10 Fe1 S1 107.5(2) . .
S2 Fe1 S1 110.3(2) . .
S10 Fe1 S6 123.4(2) . .
S2 Fe1 S6 100.3(2) . .
S1 Fe1 S6 101.7(2) . .
S10 Fe1 Mo1 135.61(17) . .
S2 Fe1 Mo1 55.57(14) . .
S1 Fe1 Mo1 55.60(15) . .
S6 Fe1 Mo1 100.91(14) . .
S10 Fe1 Fe3 146.4(2) . .
S2 Fe1 Fe3 99.70(16) . .
S1 Fe1 Fe3 50.37(15) . .
S6 Fe1 Fe3 54.53(14) . .
Mo1 Fe1 Fe3 58.66(8) . .
S10 Fe1 Fe2 152.4(2) . .
S2 Fe1 Fe2 49.99(15) . .
S1 Fe1 Fe2 99.49(17) . .
S6 Fe1 Fe2 54.01(15) . .
Mo1 Fe1 Fe2 58.19(8) . .
Fe3 Fe1 Fe2 58.91(10) . .
S4 Fe2 S2 116.9(2) . .
S4 Fe2 S3 114.9(2) . .
S2 Fe2 S3 110.7(2) . .
S4 Fe2 S6 107.0(2) . .
S2 Fe2 S6 100.9(2) . .
S3 Fe2 S6 104.6(2) . .
S4 Fe2 Fe4 52.79(16) . .
S2 Fe2 Fe4 140.00(18) . .
S3 Fe2 Fe4 107.69(17) . .
S6 Fe2 Fe4 58.00(14) . .
S4 Fe2 Mo1 151.84(19) . .
S2 Fe2 Mo1 56.74(15) . .
S3 Fe2 Mo1 55.58(15) . .
S6 Fe2 Mo1 101.11(16) . .
Fe4 Fe2 Mo1 151.54(14) . .
S4 Fe2 Fe3 139.88(19) . .
S2 Fe2 Fe3 102.44(19) . .
S3 Fe2 Fe3 52.39(16) . .
S6 Fe2 Fe3 54.82(15) . .
Fe4 Fe2 Fe3 91.95(12) . .
Mo1 Fe2 Fe3 59.61(9) . .
S4 Fe2 Fe1 142.05(19) . .
S2 Fe2 Fe1 51.89(16) . .
S3 Fe2 Fe1 102.07(18) . .
S6 Fe2 Fe1 52.80(13) . .
Fe4 Fe2 Fe1 109.16(12) . .
Mo1 Fe2 Fe1 59.61(8) . .
Fe3 Fe2 Fe1 60.29(10) . .
S4 Fe4 S7 119.9(2) . .
S4 Fe4 S9 112.4(2) . .
S7 Fe4 S9 110.7(2) . .
S4 Fe4 S6 104.6(2) . .
S7 Fe4 S6 101.8(2) . .
S9 Fe4 S6 105.8(2) . .
S4 Fe4 Fe2 52.83(17) . .
S7 Fe4 Fe2 141.29(18) . .
S9 Fe4 Fe2 105.92(18) . .
S6 Fe4 Fe2 55.31(14) . .
S4 Fe4 Mo2 152.2(2) . .
S7 Fe4 Mo2 57.19(15) . .
S9 Fe4 Mo2 55.14(15) . .
S6 Fe4 Mo2 102.97(16) . .
Fe2 Fe4 Mo2 149.11(14) . .
S4 Fe4 Fe5 135.91(19) . .
S7 Fe4 Fe5 103.45(18) . .
S9 Fe4 Fe5 52.65(16) . .
S6 Fe4 Fe5 55.75(14) . .
Fe2 Fe4 Fe5 88.73(12) . .
Mo2 Fe4 Fe5 60.44(9) . .
S4 Fe4 Fe6 144.09(19) . .
S7 Fe4 Fe6 52.12(16) . .
S9 Fe4 Fe6 101.91(18) . .
S6 Fe4 Fe6 54.05(13) . .
Fe2 Fe4 Fe6 108.45(12) . .
Mo2 Fe4 Fe6 59.82(8) . .
Fe5 Fe4 Fe6 60.62(10) . .
S5 Fe5 S8 117.5(2) . .
S5 Fe5 S9 116.9(2) . .
S8 Fe5 S9 107.9(2) . .
S5 Fe5 S6 103.6(2) . .
S8 Fe5 S6 102.87(19) . .
S9 Fe5 S6 106.3(2) . .
S5 Fe5 Fe3 52.29(15) . .
S8 Fe5 Fe3 140.52(18) . .
S9 Fe5 Fe3 109.76(18) . .
S6 Fe5 Fe3 55.22(13) . .
S5 Fe5 Mo2 154.42(18) . .
S8 Fe5 Mo2 55.73(15) . .
S9 Fe5 Mo2 54.46(15) . .
S6 Fe5 Mo2 101.93(15) . .
Fe3 Fe5 Mo2 150.35(14) . .
S5 Fe5 Fe4 139.50(19) . .
S8 Fe5 Fe4 101.97(17) . .
S9 Fe5 Fe4 52.88(16) . .
S6 Fe5 Fe4 56.10(15) . .
Fe3 Fe5 Fe4 91.57(12) . .
Mo2 Fe5 Fe4 58.78(9) . .
S5 Fe5 Fe6 140.00(19) . .
S8 Fe5 Fe6 52.27(14) . .
S9 Fe5 Fe6 102.10(18) . .
S6 Fe5 Fe6 54.14(13) . .
Fe3 Fe5 Fe6 107.72(11) . .
Mo2 Fe5 Fe6 59.30(8) . .
Fe4 Fe5 Fe6 60.63(10) . .
S10 Fe6 S7 115.6(2) 2_775 .
S10 Fe6 S8 106.5(2) 2_775 .
S7 Fe6 S8 110.3(2) . .
S10 Fe6 S6 119.0(2) 2_775 .
S7 Fe6 S6 101.6(2) . .
S8 Fe6 S6 103.08(19) . .
S10 Fe6 Mo2 137.77(17) 2_775 .
S7 Fe6 Mo2 55.92(14) . .
S8 Fe6 Mo2 55.43(14) . .
S6 Fe6 Mo2 102.89(14) . .
S10 Fe6 Fe4 153.9(2) 2_775 .
S7 Fe6 Fe4 50.35(14) . .
S8 Fe6 Fe4 99.53(16) . .
S6 Fe6 Fe4 55.67(15) . .
Mo2 Fe6 Fe4 58.13(8) . .
S10 Fe6 Fe5 143.5(2) 2_775 .
S7 Fe6 Fe5 100.36(16) . .
S8 Fe6 Fe5 51.20(14) . .
S6 Fe6 Fe5 55.42(13) . .
Mo2 Fe6 Fe5 59.23(8) . .
Fe4 Fe6 Fe5 58.75(10) . .
Fe2 S2 Fe1 78.12(19) . .
Fe2 S2 Mo1 72.33(17) . .
Fe1 S2 Mo1 72.56(18) . .
Fe3 S1 Fe1 77.03(19) . .
Fe3 S1 Mo1 72.41(18) . .
Fe1 S1 Mo1 72.07(18) . .
Fe1 S6 Fe2 73.19(16) . .
Fe1 S6 Fe3 72.56(16) . .
Fe2 S6 Fe3 70.75(16) . .
Fe1 S6 Fe6 140.5(2) . .
Fe2 S6 Fe6 135.4(3) . .
Fe3 S6 Fe6 135.2(2) . .
Fe1 S6 Fe5 138.7(2) . .
Fe2 S6 Fe5 103.10(19) . .
Fe3 S6 Fe5 67.70(15) . .
Fe6 S6 Fe5 70.44(15) . .
Fe1 S6 Fe4 136.8(3) . .
Fe2 S6 Fe4 66.69(17) . .
Fe3 S6 Fe4 107.1(2) . .
Fe6 S6 Fe4 70.28(16) . .
Fe5 S6 Fe4 68.15(15) . .
Fe3 S3 Fe2 75.17(18) . .
Fe3 S3 Mo1 72.16(17) . .
Fe2 S3 Mo1 71.73(16) . .
Fe5 S8 Fe6 76.53(18) . .
Fe5 S8 Mo2 72.76(17) . .
Fe6 S8 Mo2 72.25(17) . .
Fe3 S5 Fe5 74.6(2) . .
Fe4 S7 Fe6 77.52(19) . .
Fe4 S7 Mo2 71.67(17) . .
Fe6 S7 Mo2 72.21(17) . .
Fe5 S9 Fe4 74.47(18) . .
Fe5 S9 Mo2 73.15(17) . .
Fe4 S9 Mo2 71.60(17) . .
Fe4 S4 Fe2 74.4(2) . .
Fe1 S10 Fe6 134.9(3) . 2_775
C6 N6 N5 109.1(15) . .
C6 N6 B1 132.2(17) . .
N5 N6 B1 117.1(16) . .
N6 N5 C4 106.4(14) . .
N6 N5 Mo1 122.6(11) . .
C4 N5 Mo1 130.9(12) . .
N12 N11 C16 96.2(13) . .
N12 N11 Mo2 130.3(12) . .
C16 N11 Mo2 133.4(11) . .
C1 N1 N2 110.6(15) . .
C1 N1 Mo1 132.0(12) . .
N2 N1 Mo1 117.4(11) . .
N1 N2 C3 100.7(15) . .
N1 N2 B1 118.2(17) . .
C3 N2 B1 140.4(17) . .
C4C N1C C4C 117(3) 2 .
C4C N1C C2C 108.9(10) 2 .
C4C N1C C2C 109.2(10) . .
C4C N1C C2C 109.2(10) 2 2
C4C N1C C2C 108.9(10) . 2
C2C N1C C2C 102(2) . 2
C15 N10 N9 101.5(13) . .
C15 N10 B2 130.1(16) . .
N9 N10 B2 128.2(15) . .
N11 N12 C18 116.4(15) . .
N11 N12 B2 119.1(16) . .
C18 N12 B2 124.5(16) . .
C13 C14 C15 98.1(17) . .
N8 N7 C10 105.5(15) . .
N8 N7 Mo2 120.3(12) . .
C10 N7 Mo2 134.2(12) . .
N6 B1 N2 110(2) . .
N6 B1 N4 116(2) . .
N2 B1 N4 111.6(19) . .
N7 N8 C12 110.5(15) . .
N7 N8 B2 123.9(16) . .
C12 N8 B2 125.6(16) . .
N9 C13 C14 118.5(18) . .
C13 N9 N10 108.4(13) . .
C13 N9 Mo2 135.8(11) . .
N10 N9 Mo2 115.8(10) . .
C9 N4 N3 116.8(16) . .
C9 N4 B1 129.5(17) . .
N3 N4 B1 112.7(15) . .
C11 C12 N8 103.4(18) . .
C11 C10 N7 110.2(17) . .
N11 C16 C17 117.2(14) . .
C7 N3 N4 96.6(14) . .
C7 N3 Mo1 137.8(12) . .
N4 N3 Mo1 124.8(11) . .
N6 C6 C5 112.9(17) . .
C9 C8 C7 111(2) . .
C8 C9 N4 101.4(18) . .
C17 C18 N12 113.3(16) . .
N3 C7 C8 114.2(18) . .
C6 C5 C4 99.0(15) . .
C2 C3 N2 111.7(19) . .
N1 C1 C2 108.8(17) . .
N5 C4 C5 112.3(15) . .
C6B N1B C4B 106.0(15) . .
C6B N1B C8B 110.4(15) . .
C4B N1B C8B 107.0(15) . .
C6B N1B C2B 111.1(14) . .
C4B N1B C2B 110.2(14) . .
C8B N1B C2B 111.8(17) . .
C18 C17 C16 96.6(15) . .
N10 C15 C14 113.4(15) . .
N1B C6B C7B 111.1(17) . .
N1B C4B C5B 118.8(18) . .
C3 C2 C1 107(2) . .
C10 C11 C12 110(2) . .
C3B C2B N1B 119(2) . .
C9B C8B N1B 114(2) . .
N1C C2C C3C 112.6(18) . .
C4A N1A C7A 114(2) . .
C4A N1A C6A 108(2) . .
C7A N1A C6A 114(2) . .
C4A N1A C2A 91(2) . .
C7A N1A C2A 115(2) . .
C6A N1A C2A 112.0(19) . .
C9A C6A N1A 110(3) . .
N1A C4A C5A 128(3) . .
N4S C5S C6S 170(3) . .
C18S C17S N16S 136(5) . .
N13S C14S C15S 158(5) . .
N1S C2S N1S 55(4) . 2_755
N1S C2S C3S 153(2) . .
N1S C2S C3S 153(2) 2_755 .
C9S C8S N7S 143(4) . .
N12 B2 N10 111(2) . .
N12 B2 N8 102.6(18) . .
N10 B2 N8 99.3(17) . .
N1A C7A C8A 118(3) . .
C3A C2A N1A 108(3) . .
C5C C4C N1C 119(2) . .
N1S N1S C2S 63(2) 2_755 .
C10S C11S N12S 163(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo2 N11 2.155(15) .
Mo2 N7 2.229(16) .
Mo2 N9 2.314(13) .
Mo2 S9 2.328(5) .
Mo2 S8 2.369(5) .
Mo2 S7 2.384(5) .
Mo2 Fe4 2.692(3) .
Mo2 Fe5 2.738(3) .
Mo2 Fe6 2.740(3) .
Mo1 N3 2.183(14) .
Mo1 N5 2.268(14) .
Mo1 N1 2.301(16) .
Mo1 S3 2.352(5) .
Mo1 S2 2.376(5) .
Mo1 S1 2.383(6) .
Mo1 Fe2 2.707(3) .
Mo1 Fe3 2.720(3) .
Mo1 Fe1 2.748(3) .
Fe3 S5 2.213(6) .
Fe3 S1 2.216(6) .
Fe3 S3 2.266(6) .
Fe3 S6 2.394(5) .
Fe3 Fe5 2.697(4) .
Fe3 Fe2 2.765(4) .
Fe3 Fe1 2.804(4) .
Fe1 S10 2.172(6) .
Fe1 S2 2.266(6) .
Fe1 S1 2.286(6) .
Fe1 S6 2.345(5) .
Fe1 Fe2 2.818(4) .
Fe2 S4 2.201(6) .
Fe2 S2 2.206(5) .
Fe2 S3 2.267(6) .
Fe2 S6 2.382(6) .
Fe2 Fe4 2.661(4) .
Fe4 S4 2.200(6) .
Fe4 S7 2.209(6) .
Fe4 S9 2.274(6) .
Fe4 S6 2.457(6) .
Fe4 Fe5 2.747(4) .
Fe4 Fe6 2.800(4) .
Fe5 S5 2.239(6) .
Fe5 S8 2.244(6) .
Fe5 S9 2.267(6) .
Fe5 S6 2.447(5) .
Fe5 Fe6 2.800(4) .
Fe6 S10 2.199(6) 2_775
Fe6 S7 2.264(6) .
Fe6 S8 2.277(6) .
Fe6 S6 2.408(5) .
S10 Fe6 2.199(6) 2_775
N6 C6 1.29(2) .
N6 N5 1.311(18) .
N6 B1 1.43(3) .
N5 C4 1.31(2) .
N11 N12 1.289(19) .
N11 C16 1.39(2) .
N1 C1 1.28(2) .
N1 N2 1.396(19) .
N2 C3 1.40(3) .
N2 B1 1.53(4) .
N1C C4C 1.53(3) 2
N1C C4C 1.53(3) .
N1C C2C 1.54(3) .
N1C C2C 1.54(3) 2
N10 C15 1.34(2) .
N10 N9 1.359(16) .
N10 B2 1.56(3) .
N12 C18 1.33(2) .
N12 B2 1.53(3) .
C14 C13 1.27(2) .
C14 C15 1.41(3) .
N7 N8 1.345(19) .
N7 C10 1.40(3) .
B1 N4 1.57(3) .
N8 C12 1.48(3) .
N8 B2 1.67(3) .
C13 N9 1.25(2) .
N4 C9 1.38(3) .
N4 N3 1.387(18) .
C12 C11 1.37(3) .
C10 C11 1.36(3) .
C16 C17 1.44(2) .
N3 C7 1.35(2) .
C6 C5 1.36(2) .
C8 C9 1.29(3) .
C8 C7 1.35(2) .
C18 C17 1.29(2) .
C5 C4 1.40(2) .
C3 C2 1.28(3) .
C1 C2 1.35(3) .
N1B C6B 1.46(2) .
N1B C4B 1.49(2) .
N1B C8B 1.50(3) .
N1B C2B 1.51(2) .
C6B C7B 1.52(3) .
C4B C5B 1.52(3) .
C3B C2B 1.39(3) .
C9B C8B 1.46(3) .
C2C C3C 1.54(3) .
N1A C4A 1.37(4) .
N1A C7A 1.43(3) .
N1A C6A 1.58(3) .
N1A C2A 1.69(3) .
C6A C9A 1.60(4) .
C4A C5A 1.44(6) .
C3S C2S 1.37(4) .
C5S N4S 1.22(3) .
C5S C6S 1.37(4) .
C17S C18S 0.97(6) .
C17S N16S 1.33(7) .
C14S N13S 0.90(5) .
C14S C15S 1.15(5) .
C2S N1S 1.16(5) .
C2S N1S 1.16(5) 2_755
C8S C9S 1.14(5) .
C8S N7S 1.80(5) .
C10S C11S 0.96(5) .
C3A C2A 1.26(5) .
C7A C8A 1.46(5) .
C4C C5C 1.41(3) .
N1S N1S 1.06(7) 2_755
C11S N12S 1.49(7) .
