#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:49:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179156 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/17/4311759.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_4311759
loop_
_publ_author_name
'Markos Koutmos'
'Dimitri Coucouvanis'
_publ_section_title
;
 Borohydride Anions as Terminal Ligands on a Fe/Mo/S Cluster. Synthesis,
 Structure, and Characterization of the
 [(Cl4-cat)(PPr3)MoFe3S4(BH4)2]2(Bu4N)4 Double-Fused Cubane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6508
_journal_page_last               6510
_journal_paper_doi               10.1021/ic049275w
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C94 H202 B4 Cl8 Fe6 Mo2 N4 O4 P2 S8'
_chemical_formula_weight         2624.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 110.387(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1420(19)
_cell_length_b                   22.604(3)
_cell_length_c                   17.2955(18)
_cell_measurement_reflns_used    83965
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.993
_cell_measurement_theta_min      2.986
_cell_volume                     6281.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            82811
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_type   'SADABS V2.10'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     638
_refine_ls_number_reflns         15651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.345
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+4.4101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0892
_reflns_number_gt                12463
_reflns_number_total             15651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049275wsi20040816_025315.cif
_cod_data_source_block           4164p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        6282.0(12)
_cod_database_code               4311759
#BEGIN Tags that were not found in dictionaries:
_ratio_trasmission_factors       0.883698
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C12 C 0.1196(2) 0.62914(17) 0.4669(2) 0.0627(9) Uani 1 1 d . . .
H12A H 0.0974 0.6582 0.4227 0.094 Uiso 1 1 calc R . .
H12B H 0.1361 0.6492 0.5205 0.094 Uiso 1 1 calc R . .
H12C H 0.0768 0.5996 0.4637 0.094 Uiso 1 1 calc R . .
C23 C 0.5737(2) 0.73825(17) -0.1761(2) 0.0639(9) Uani 1 1 d . . .
H23A H 0.5413 0.7459 -0.1404 0.096 Uiso 1 1 calc R . .
H23B H 0.5430 0.7108 -0.2201 0.096 Uiso 1 1 calc R . .
H23C H 0.5830 0.7755 -0.2005 0.096 Uiso 1 1 calc R . .
C25 C 0.98813(19) 0.75057(13) 0.17956(18) 0.0507(7) Uani 1 1 d . . .
H25A H 0.9996 0.7924 0.1703 0.061 Uiso 1 1 calc R . .
H25B H 0.9639 0.7497 0.2238 0.061 Uiso 1 1 calc R . .
C9 C 0.3908(2) 0.66656(15) 0.3278(2) 0.0683(10) Uani 1 1 d . . .
H9A H 0.4077 0.6803 0.3851 0.102 Uiso 1 1 calc R . .
H9B H 0.3744 0.7006 0.2905 0.102 Uiso 1 1 calc R . .
H9C H 0.4375 0.6461 0.3192 0.102 Uiso 1 1 calc R . .
C22 C 0.65666(19) 0.71122(14) -0.12581(17) 0.0510(7) Uani 1 1 d . . .
H22A H 0.6908 0.7064 -0.1612 0.061 Uiso 1 1 calc R . .
H22B H 0.6472 0.6714 -0.1068 0.061 Uiso 1 1 calc R . .
C19 C 0.72469(19) 0.64517(14) 0.25905(17) 0.0495(7) Uani 1 1 d . . .
H19A H 0.6750 0.6316 0.2143 0.074 Uiso 1 1 calc R . .
H19B H 0.7117 0.6498 0.3096 0.074 Uiso 1 1 calc R . .
H19C H 0.7694 0.6160 0.2683 0.074 Uiso 1 1 calc R . .
C8 C 0.31739(18) 0.62411(13) 0.31018(19) 0.0501(7) Uani 1 1 d . . .
H8A H 0.2690 0.6458 0.3148 0.060 Uiso 1 1 calc R . .
H8B H 0.3018 0.6093 0.2529 0.060 Uiso 1 1 calc R . .
C11 C 0.19577(19) 0.59845(15) 0.45739(17) 0.0510(7) Uani 1 1 d . . .
H11A H 0.2389 0.6283 0.4601 0.061 Uiso 1 1 calc R . .
H11B H 0.2196 0.5701 0.5032 0.061 Uiso 1 1 calc R . .
C21 C 0.70430(18) 0.74907(13) -0.05102(16) 0.0442(6) Uani 1 1 d . . .
H21A H 0.7101 0.7898 -0.0694 0.053 Uiso 1 1 calc R . .
H21B H 0.6725 0.7512 -0.0131 0.053 Uiso 1 1 calc R . .
C14 C 0.3683(2) 0.47349(15) 0.5013(2) 0.0626(9) Uani 1 1 d . . .
H14A H 0.3697 0.5109 0.5315 0.075 Uiso 1 1 calc R . .
H14B H 0.4112 0.4759 0.4752 0.075 Uiso 1 1 calc R . .
B1 B 0.0200(2) 0.29967(13) 0.10828(18) 0.0305(6) Uani 1 1 d . . .
C1 C 0.36694(13) 0.47677(11) 0.23017(14) 0.0323(5) Uani 1 1 d . . .
C3 C 0.51573(15) 0.45865(14) 0.27285(17) 0.0451(7) Uani 1 1 d . . .
C20 C 0.78902(16) 0.72388(11) -0.00604(15) 0.0363(5) Uani 1 1 d . . .
H20A H 0.8196 0.7216 -0.0451 0.044 Uiso 1 1 calc R . .
H20B H 0.7820 0.6829 0.0107 0.044 Uiso 1 1 calc R . .
C18 C 0.75264(17) 0.70424(13) 0.23574(15) 0.0425(6) Uani 1 1 d . . .
H18A H 0.7994 0.7197 0.2832 0.051 Uiso 1 1 calc R . .
H18B H 0.7062 0.7329 0.2232 0.051 Uiso 1 1 calc R . .
C7 C 0.33723(17) 0.57177(12) 0.36917(16) 0.0418(6) Uani 1 1 d . . .
H7A H 0.3550 0.5867 0.4265 0.050 Uiso 1 1 calc R . .
H7B H 0.3842 0.5493 0.3629 0.050 Uiso 1 1 calc R . .
C16 C 0.80214(16) 0.75873(11) 0.13589(14) 0.0351(5) Uani 1 1 d . . .
H16A H 0.8405 0.7788 0.1855 0.042 Uiso 1 1 calc R . .
H16B H 0.7507 0.7828 0.1151 0.042 Uiso 1 1 calc R . .
C5 C 0.42912(15) 0.39203(11) 0.31523(15) 0.0368(5) Uani 1 1 d . . .
C4 C 0.50767(15) 0.40861(13) 0.31440(17) 0.0443(6) Uani 1 1 d . . .
C6 C 0.35814(13) 0.42413(11) 0.27164(13) 0.0306(5) Uani 1 1 d . . .
C24 C 0.92548(16) 0.72589(11) 0.10125(16) 0.0390(6) Uani 1 1 d . . .
H24A H 0.9153 0.6839 0.1108 0.047 Uiso 1 1 calc R . .
H24B H 0.9503 0.7270 0.0574 0.047 Uiso 1 1 calc R . .
C17 C 0.78019(17) 0.69885(12) 0.16124(15) 0.0384(6) Uani 1 1 d . . .
H17A H 0.8292 0.6724 0.1749 0.046 Uiso 1 1 calc R . .
H17B H 0.7348 0.6810 0.1147 0.046 Uiso 1 1 calc R . .
C10 C 0.17120(15) 0.56586(11) 0.37552(14) 0.0359(5) Uani 1 1 d . . .
H10A H 0.1494 0.5956 0.3312 0.043 Uiso 1 1 calc R . .
H10B H 0.1244 0.5392 0.3725 0.043 Uiso 1 1 calc R . .
C2 C 0.44594(15) 0.49365(13) 0.23294(16) 0.0395(6) Uani 1 1 d . . .
B2 B -0.06109(18) 0.56228(13) 0.22916(19) 0.0338(6) Uani 1 1 d . . .
N1 N 0.84255(13) 0.75762(9) 0.07013(12) 0.0338(4) Uani 1 1 d . . .
O1 O 0.29930(9) 0.50806(7) 0.19378(10) 0.0322(4) Uani 1 1 d . . .
C13 C 0.28433(18) 0.46606(13) 0.43598(16) 0.0457(6) Uani 1 1 d . . .
H13A H 0.2427 0.4649 0.4638 0.055 Uiso 1 1 calc R . .
H13B H 0.2833 0.4269 0.4101 0.055 Uiso 1 1 calc R . .
O2 O 0.28297(9) 0.41021(7) 0.26966(10) 0.0330(4) Uani 1 1 d . . .
Cl3 Cl 0.59363(4) 0.36539(4) 0.36539(6) 0.0681(2) Uani 1 1 d . . .
Cl2 Cl 0.61171(4) 0.47926(5) 0.26851(6) 0.0664(2) Uani 1 1 d . . .
Cl1 Cl 0.45656(4) 0.56015(4) 0.18692(5) 0.0563(2) Uani 1 1 d . . .
Cl4 Cl 0.41704(4) 0.33149(3) 0.37101(5) 0.05171(18) Uani 1 1 d . . .
Mo1 Mo 0.190005(11) 0.472208(8) 0.207361(11) 0.02331(5) Uani 1 1 d . . .
Fe3 Fe 0.076526(17) 0.497124(13) 0.056185(17) 0.02168(7) Uani 1 1 d . . .
Fe1 Fe 0.065238(18) 0.395370(14) 0.134301(18) 0.02393(7) Uani 1 1 d . . .
Fe2 Fe 0.031583(18) 0.504815(14) 0.190994(18) 0.02383(7) Uani 1 1 d . . .
S4 S 0.04565(3) 0.54059(2) -0.06695(3) 0.02361(11) Uani 1 1 d . . .
S2 S 0.10258(3) 0.42587(2) 0.26787(3) 0.02646(11) Uani 1 1 d . . .
S1 S 0.12363(3) 0.56279(2) 0.15861(3) 0.02522(11) Uani 1 1 d . . .
S3 S 0.16426(3) 0.42023(3) 0.08039(3) 0.02765(11) Uani 1 1 d . . .
P1 P 0.24866(4) 0.52206(3) 0.35141(4) 0.03331(13) Uani 1 1 d . . .
N2 N 0.27885(12) 0.60668(9) 0.93397(12) 0.0316(4) Uani 1 1 d . . .
C32 C 0.27538(15) 0.54211(11) 0.95940(15) 0.0350(5) Uani 1 1 d . . .
H32A H 0.2166 0.5315 0.9490 0.042 Uiso 1 1 calc R . .
H32B H 0.3058 0.5386 1.0195 0.042 Uiso 1 1 calc R . .
C40 C 0.22817(15) 0.64362(11) 0.97203(14) 0.0337(5) Uani 1 1 d . . .
H40A H 0.1702 0.6288 0.9517 0.040 Uiso 1 1 calc R . .
H40B H 0.2271 0.6849 0.9526 0.040 Uiso 1 1 calc R . .
C44 C 0.36964(14) 0.62573(12) 0.96401(15) 0.0364(5) Uani 1 1 d . . .
H44A H 0.3962 0.6121 1.0216 0.044 Uiso 1 1 calc R . .
H44B H 0.3976 0.6051 0.9303 0.044 Uiso 1 1 calc R . .
C28 C 0.85288(17) 0.82194(11) 0.04963(16) 0.0381(6) Uani 1 1 d . . .
H28A H 0.8868 0.8422 0.1011 0.046 Uiso 1 1 calc R . .
H28B H 0.7973 0.8408 0.0303 0.046 Uiso 1 1 calc R . .
C36 C 0.24406(15) 0.61375(12) 0.84034(14) 0.0354(5) Uani 1 1 d . . .
H36A H 0.2490 0.6558 0.8268 0.043 Uiso 1 1 calc R . .
H36B H 0.2789 0.5903 0.8164 0.043 Uiso 1 1 calc R . .
C37 C 0.15425(14) 0.59487(12) 0.79962(14) 0.0362(5) Uani 1 1 d . . .
H37A H 0.1180 0.6209 0.8184 0.043 Uiso 1 1 calc R . .
H37B H 0.1474 0.5539 0.8164 0.043 Uiso 1 1 calc R . .
C33 C 0.31208(19) 0.49735(13) 0.9147(2) 0.0494(7) Uani 1 1 d . . .
H33A H 0.2718 0.4898 0.8586 0.059 Uiso 1 1 calc R . .
H33B H 0.3637 0.5135 0.9094 0.059 Uiso 1 1 calc R . .
C38 C 0.12761(16) 0.59799(13) 0.70563(15) 0.0419(6) Uani 1 1 d . . .
H38A H 0.0665 0.5927 0.6816 0.050 Uiso 1 1 calc R . .
H38B H 0.1407 0.6379 0.6900 0.050 Uiso 1 1 calc R . .
C41 C 0.25960(17) 0.64383(12) 1.06592(15) 0.0394(6) Uani 1 1 d . . .
H41A H 0.3202 0.6518 1.0874 0.047 Uiso 1 1 calc R . .
H41B H 0.2501 0.6045 1.0863 0.047 Uiso 1 1 calc R . .
C45 C 0.38573(17) 0.69155(13) 0.96123(17) 0.0455(6) Uani 1 1 d . . .
H45A H 0.3575 0.7131 0.9938 0.055 Uiso 1 1 calc R . .
H45B H 0.3626 0.7057 0.9035 0.055 Uiso 1 1 calc R . .
C29 C 0.8931(2) 0.83253(12) -0.01523(17) 0.0464(7) Uani 1 1 d . . .
H29A H 0.8665 0.8067 -0.0635 0.056 Uiso 1 1 calc R . .
H29B H 0.9529 0.8220 0.0080 0.056 Uiso 1 1 calc R . .
C27 C 1.13236(19) 0.73773(15) 0.2843(2) 0.0572(8) Uani 1 1 d . . .
H27A H 1.1415 0.7803 0.2814 0.086 Uiso 1 1 calc R . .
H27B H 1.1841 0.7165 0.2909 0.086 Uiso 1 1 calc R . .
H27C H 1.1150 0.7294 0.3315 0.086 Uiso 1 1 calc R . .
C34 C 0.3314(2) 0.43943(14) 0.9639(3) 0.0721(11) Uani 1 1 d . . .
H34A H 0.2854 0.4308 0.9845 0.086 Uiso 1 1 calc R . .
H34B H 0.3336 0.4068 0.9265 0.086 Uiso 1 1 calc R . .
C26 C 1.0659(2) 0.71797(17) 0.2067(3) 0.0841(14) Uani 1 1 d . . .
H26A H 1.0892 0.7193 0.1618 0.101 Uiso 1 1 calc R . .
H26B H 1.0531 0.6761 0.2139 0.101 Uiso 1 1 calc R . .
C31 C 0.93016(18) 0.94026(13) 0.02275(17) 0.0461(6) Uani 1 1 d . . .
H31A H 0.9082 0.9384 0.0680 0.069 Uiso 1 1 calc R . .
H31B H 0.9228 0.9803 -0.0003 0.069 Uiso 1 1 calc R . .
H31C H 0.9895 0.9302 0.0436 0.069 Uiso 1 1 calc R . .
C30 C 0.88423(19) 0.89723(13) -0.04305(17) 0.0469(7) Uani 1 1 d . . .
H30A H 0.9046 0.9013 -0.0898 0.056 Uiso 1 1 calc R . .
H30B H 0.8244 0.9078 -0.0635 0.056 Uiso 1 1 calc R . .
C42 C 0.2142(2) 0.69114(13) 1.09697(17) 0.0485(7) Uani 1 1 d . . .
H42A H 0.1545 0.6907 1.0622 0.058 Uiso 1 1 calc R . .
H42B H 0.2184 0.6813 1.1541 0.058 Uiso 1 1 calc R . .
C46 C 0.47890(18) 0.70429(14) 0.9961(2) 0.0542(8) Uani 1 1 d . . .
H46A H 0.5066 0.6821 0.9636 0.065 Uiso 1 1 calc R . .
H46B H 0.4879 0.7470 0.9895 0.065 Uiso 1 1 calc R . .
C39 C 0.16879(18) 0.55237(16) 0.66827(17) 0.0555(8) Uani 1 1 d . . .
H39A H 0.2278 0.5622 0.6824 0.083 Uiso 1 1 calc R . .
H39B H 0.1416 0.5523 0.6082 0.083 Uiso 1 1 calc R . .
H39C H 0.1636 0.5131 0.6901 0.083 Uiso 1 1 calc R . .
C47 C 0.5195(2) 0.68797(16) 1.0863(2) 0.0806(13) Uani 1 1 d . . .
H47A H 0.4885 0.7062 1.1182 0.121 Uiso 1 1 calc R . .
H47B H 0.5770 0.7023 1.1067 0.121 Uiso 1 1 calc R . .
H47C H 0.5191 0.6449 1.0923 0.121 Uiso 1 1 calc R . .
C43 C 0.2478(3) 0.75145(16) 1.0959(3) 0.0850(13) Uani 1 1 d . . .
H43A H 0.3057 0.7530 1.1335 0.128 Uiso 1 1 calc R . .
H43B H 0.2145 0.7801 1.1136 0.128 Uiso 1 1 calc R . .
H43C H 0.2453 0.7610 1.0398 0.128 Uiso 1 1 calc R . .
C35 C 0.4085(4) 0.4410(2) 1.0327(3) 0.132(3) Uani 1 1 d . . .
H35A H 0.4497 0.4638 1.0177 0.198 Uiso 1 1 calc R . .
H35B H 0.4289 0.4005 1.0473 0.198 Uiso 1 1 calc R . .
H35C H 0.3994 0.4597 1.0800 0.198 Uiso 1 1 calc R . .
C15 C 0.3881(2) 0.42151(17) 0.5622(2) 0.0728(11) Uani 1 1 d . . .
H15A H 0.3475 0.4205 0.5904 0.109 Uiso 1 1 calc R . .
H15B H 0.4442 0.4264 0.6029 0.109 Uiso 1 1 calc R . .
H15C H 0.3853 0.3844 0.5321 0.109 Uiso 1 1 calc R . .
H2 H -0.1230(18) 0.5567(12) 0.2132(17) 0.044(8) Uiso 1 1 d . . .
H4 H -0.0240(17) 0.5251(12) 0.2596(16) 0.038(7) Uiso 1 1 d . . .
H5 H 0.013(2) 0.3262(16) 0.151(2) 0.069(10) Uiso 1 1 d . . .
H3 H -0.0449(18) 0.5704(13) 0.1751(18) 0.050(8) Uiso 1 1 d . . .
H1 H -0.043(2) 0.5934(16) 0.267(2) 0.072(11) Uiso 1 1 d . . .
H6 H -0.022(3) 0.275(2) 0.084(3) 0.129(19) Uiso 1 1 d . . .
H7 H 0.052(3) 0.2799(19) 0.126(3) 0.081(14) Uiso 1 1 d . . .
H8 H 0.030(3) 0.323(2) 0.066(3) 0.107(15) 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
C26 C25 C24 112.9(2) . . ?
C23 C22 C21 112.2(3) . . ?
C7 C8 C9 112.2(2) . . ?
C10 C11 C12 110.4(2) . . ?
C20 C21 C22 111.2(2) . . ?
C13 C14 C15 110.9(3) . . ?
O1 C1 C2 123.6(2) . . ?
O1 C1 C6 117.4(2) . . ?
C2 C1 C6 119.0(2) . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 Cl2 120.9(2) . . ?
C2 C3 Cl2 119.1(2) . . ?
C21 C20 N1 116.2(2) . . ?
C19 C18 C17 111.9(2) . . ?
C8 C7 P1 112.77(19) . . ?
C17 C16 N1 115.20(19) . . ?
C6 C5 C4 121.1(2) . . ?
C6 C5 Cl4 117.6(2) . . ?
C4 C5 Cl4 121.30(19) . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 Cl3 120.6(2) . . ?
C5 C4 Cl3 119.6(2) . . ?
O2 C6 C5 123.6(2) . . ?
O2 C6 C1 117.48(19) . . ?
C5 C6 C1 118.8(2) . . ?
C25 C24 N1 115.5(2) . . ?
C16 C17 C18 110.8(2) . . ?
C11 C10 P1 119.36(19) . . ?
C1 C2 C3 121.1(3) . . ?
C1 C2 Cl1 118.48(19) . . ?
C3 C2 Cl1 120.4(2) . . ?
C24 N1 C28 111.37(19) . . ?
C24 N1 C20 106.19(18) . . ?
C28 N1 C20 111.17(19) . . ?
C24 N1 C16 110.92(19) . . ?
C28 N1 C16 106.15(18) . . ?
C20 N1 C16 111.13(18) . . ?
C1 O1 Mo1 113.92(14) . . ?
C14 C13 P1 118.7(2) . . ?
C6 O2 Mo1 114.36(14) . . ?
O2 Mo1 O1 76.84(6) . . ?
O2 Mo1 S1 160.86(5) . . ?
O1 Mo1 S1 87.90(5) . . ?
O2 Mo1 S2 87.82(5) . . ?
O1 Mo1 S2 160.17(4) . . ?
S1 Mo1 S2 104.10(2) . . ?
O2 Mo1 S3 90.43(5) . . ?
O1 Mo1 S3 88.49(5) . . ?
S1 Mo1 S3 100.78(2) . . ?
S2 Mo1 S3 104.32(2) . . ?
O2 Mo1 P1 80.06(5) . . ?
O1 Mo1 P1 83.06(5) . . ?
S1 Mo1 P1 86.76(2) . . ?
S2 Mo1 P1 81.96(2) . . ?
S3 Mo1 P1 168.49(2) . . ?
O2 Mo1 Fe1 98.37(5) . . ?
O1 Mo1 Fe1 140.97(5) . . ?
S1 Mo1 Fe1 100.760(17) . . ?
S2 Mo1 Fe1 53.035(16) . . ?
S3 Mo1 Fe1 52.576(15) . . ?
P1 Mo1 Fe1 134.937(17) . . ?
O2 Mo1 Fe3 141.93(5) . . ?
O1 Mo1 Fe3 100.22(4) . . ?
S1 Mo1 Fe3 51.695(14) . . ?
S2 Mo1 Fe3 99.603(17) . . ?
S3 Mo1 Fe3 51.511(16) . . ?
P1 Mo1 Fe3 137.808(18) . . ?
Fe1 Mo1 Fe3 59.936(11) . . ?
O2 Mo1 Fe2 141.03(5) . . ?
O1 Mo1 Fe2 140.13(4) . . ?
S1 Mo1 Fe2 52.306(15) . . ?
S2 Mo1 Fe2 53.254(16) . . ?
S3 Mo1 Fe2 100.287(16) . . ?
P1 Mo1 Fe2 91.205(17) . . ?
Fe1 Mo1 Fe2 61.885(12) . . ?
Fe3 Mo1 Fe2 59.478(11) . . ?
S4 Fe3 S1 111.31(2) . . ?
S4 Fe3 S3 116.09(2) . . ?
S1 Fe3 S3 109.48(2) . . ?
S4 Fe3 S4 108.429(19) . 3_565 ?
S1 Fe3 S4 105.46(2) . 3_565 ?
S3 Fe3 S4 105.37(2) . 3_565 ?
S4 Fe3 Fe3 55.831(16) . 3_565 ?
S1 Fe3 Fe3 122.46(2) . 3_565 ?
S3 Fe3 Fe3 126.82(2) . 3_565 ?
S4 Fe3 Fe3 52.598(17) 3_565 3_565 ?
S4 Fe3 Fe2 138.53(2) . . ?
S1 Fe3 Fe2 53.611(17) . . ?
S3 Fe3 Fe2 105.256(19) . . ?
S4 Fe3 Fe2 54.556(15) 3_565 . ?
Fe3 Fe3 Fe2 96.988(18) 3_565 . ?
S4 Fe3 Fe1 144.52(2) . . ?
S1 Fe3 Fe1 103.74(2) . . ?
S3 Fe3 Fe1 53.694(18) . . ?
S4 Fe3 Fe1 55.005(15) 3_565 . ?
Fe3 Fe3 Fe1 100.467(17) 3_565 . ?
Fe2 Fe3 Fe1 62.169(12) . . ?
S4 Fe3 Mo1 149.305(19) . . ?
S1 Fe3 Mo1 55.639(16) . . ?
S3 Fe3 Mo1 56.693(16) . . ?
S4 Fe3 Mo1 102.088(17) 3_565 . ?
Fe3 Fe3 Mo1 154.510(18) 3_565 . ?
Fe2 Fe3 Mo1 60.492(12) . . ?
Fe1 Fe3 Mo1 59.730(10) . . ?
S3 Fe1 S2 110.78(2) . . ?
S3 Fe1 B1 113.75(8) . . ?
S2 Fe1 B1 116.21(8) . . ?
S3 Fe1 S4 103.59(2) . 3_565 ?
S2 Fe1 S4 102.08(2) . 3_565 ?
B1 Fe1 S4 108.95(9) . 3_565 ?
S3 Fe1 Mo1 56.680(17) . . ?
S2 Fe1 Mo1 55.560(16) . . ?
B1 Fe1 Mo1 149.06(9) . . ?
S4 Fe1 Mo1 101.981(19) 3_565 . ?
S3 Fe1 Fe3 52.574(16) . . ?
S2 Fe1 Fe3 101.84(2) . . ?
B1 Fe1 Fe3 141.50(8) . . ?
S4 Fe1 Fe3 54.241(16) 3_565 . ?
Mo1 Fe1 Fe3 60.334(11) . . ?
S3 Fe1 Fe2 101.539(19) . . ?
S2 Fe1 Fe2 52.829(16) . . ?
B1 Fe1 Fe2 143.96(8) . . ?
S4 Fe1 Fe2 53.016(16) 3_565 . ?
Mo1 Fe1 Fe2 59.568(12) . . ?
Fe3 Fe1 Fe2 58.838(13) . . ?
S1 Fe2 S2 108.50(2) . . ?
S1 Fe2 B2 110.58(8) . . ?
S2 Fe2 B2 123.11(8) . . ?
S1 Fe2 S4 104.38(2) . 3_565 ?
S2 Fe2 S4 101.93(2) . 3_565 ?
B2 Fe2 S4 106.44(8) . 3_565 ?
S1 Fe2 Fe3 52.559(16) . . ?
S2 Fe2 Fe3 101.299(19) . . ?
B2 Fe2 Fe3 135.29(8) . . ?
S4 Fe2 Fe3 54.474(16) 3_565 . ?
S1 Fe2 Mo1 55.185(16) . . ?
S2 Fe2 Mo1 54.892(15) . . ?
B2 Fe2 Mo1 151.23(7) . . ?
S4 Fe2 Mo1 101.653(18) 3_565 . ?
Fe3 Fe2 Mo1 60.029(10) . . ?
S1 Fe2 Fe1 100.287(19) . . ?
S2 Fe2 Fe1 52.013(17) . . ?
B2 Fe2 Fe1 147.29(8) . . ?
S4 Fe2 Fe1 53.666(16) 3_565 . ?
Fe3 Fe2 Fe1 58.993(11) . . ?
Mo1 Fe2 Fe1 58.547(10) . . ?
Fe3 S4 Fe3 71.571(19) . 3_565 ?
Fe3 S4 Fe2 123.62(3) . 3_565 ?
Fe3 S4 Fe2 70.969(18) 3_565 3_565 ?
Fe3 S4 Fe1 128.70(3) . 3_565 ?
Fe3 S4 Fe1 70.755(19) 3_565 3_565 ?
Fe2 S4 Fe1 73.317(19) 3_565 3_565 ?
Fe1 S2 Fe2 75.159(19) . . ?
Fe1 S2 Mo1 71.405(18) . . ?
Fe2 S2 Mo1 71.854(19) . . ?
Fe3 S1 Fe2 73.83(2) . . ?
Fe3 S1 Mo1 72.665(19) . . ?
Fe2 S1 Mo1 72.510(19) . . ?
Fe3 S3 Fe1 73.73(2) . . ?
Fe3 S3 Mo1 71.795(19) . . ?
Fe1 S3 Mo1 70.744(18) . . ?
C10 P1 C7 104.90(13) . . ?
C10 P1 C13 104.80(13) . . ?
C7 P1 C13 105.00(12) . . ?
C10 P1 Mo1 112.76(8) . . ?
C7 P1 Mo1 116.72(9) . . ?
C13 P1 Mo1 111.64(10) . . ?
C40 N2 C44 111.70(18) . . ?
C40 N2 C36 109.44(18) . . ?
C44 N2 C36 107.92(17) . . ?
C40 N2 C32 108.42(18) . . ?
C44 N2 C32 108.00(18) . . ?
C36 N2 C32 111.37(18) . . ?
N2 C32 C33 114.8(2) . . ?
N2 C40 C41 115.0(2) . . ?
C45 C44 N2 116.3(2) . . ?
N1 C28 C29 116.1(2) . . ?
C37 C36 N2 114.96(19) . . ?
C36 C37 C38 111.1(2) . . ?
C34 C33 C32 109.3(3) . . ?
C39 C38 C37 114.3(2) . . ?
C40 C41 C42 110.1(2) . . ?
C44 C45 C46 110.5(2) . . ?
C28 C29 C30 111.1(2) . . ?
C35 C34 C33 113.4(3) . . ?
C25 C26 C27 117.8(3) . . ?
C31 C30 C29 114.5(2) . . ?
C43 C42 C41 113.1(3) . . ?
C47 C46 C45 113.7(3) . . ?
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
C12 C11 1.537(4) . ?
C23 C22 1.514(5) . ?
C25 C26 1.451(4) . ?
C25 C24 1.512(4) . ?
C9 C8 1.527(4) . ?
C22 C21 1.528(4) . ?
C19 C18 1.520(4) . ?
C8 C7 1.521(4) . ?
C11 C10 1.520(4) . ?
C21 C20 1.500(4) . ?
C14 C13 1.498(4) . ?
C14 C15 1.535(4) . ?
B1 Fe1 2.289(3) . ?
C1 O1 1.316(3) . ?
C1 C2 1.392(3) . ?
C1 C6 1.424(3) . ?
C3 C4 1.373(4) . ?
C3 C2 1.399(4) . ?
C3 Cl2 1.737(3) . ?
C20 N1 1.522(3) . ?
C18 C17 1.524(3) . ?
C7 P1 1.827(3) . ?
C16 C17 1.510(4) . ?
C16 N1 1.524(3) . ?
C5 C6 1.392(3) . ?
C5 C4 1.403(4) . ?
C5 Cl4 1.728(3) . ?
C4 Cl3 1.732(3) . ?
C6 O2 1.315(3) . ?
C24 N1 1.514(3) . ?
C10 P1 1.817(3) . ?
C2 Cl1 1.740(3) . ?
B2 Fe2 2.319(3) . ?
N1 C28 1.521(3) . ?
O1 Mo1 2.1281(16) . ?
C13 P1 1.869(3) . ?
O2 Mo1 2.1138(15) . ?
Mo1 S1 2.3515(6) . ?
Mo1 S2 2.3518(6) . ?
Mo1 S3 2.3923(6) . ?
Mo1 P1 2.5966(7) . ?
Mo1 Fe1 2.7027(4) . ?
Mo1 Fe3 2.7192(4) . ?
Mo1 Fe2 2.7318(5) . ?
Fe3 S4 2.2351(6) . ?
Fe3 S1 2.2354(6) . ?
Fe3 S3 2.2406(6) . ?
Fe3 S4 2.3279(6) 3_565 ?
Fe3 Fe3 2.6692(6) 3_565 ?
Fe3 Fe2 2.7040(5) . ?
Fe3 Fe1 2.7084(5) . ?
Fe1 S3 2.2736(6) . ?
Fe1 S2 2.2784(6) . ?
Fe1 S4 2.3500(6) 3_565 ?
Fe1 Fe2 2.7944(5) . ?
Fe2 S1 2.2664(6) . ?
Fe2 S2 2.3035(6) . ?
Fe2 S4 2.3303(6) 3_565 ?
S4 Fe3 2.3279(6) 3_565 ?
S4 Fe2 2.3303(6) 3_565 ?
S4 Fe1 2.3500(6) 3_565 ?
N2 C40 1.511(3) . ?
N2 C44 1.521(3) . ?
N2 C36 1.527(3) . ?
N2 C32 1.532(3) . ?
C32 C33 1.535(4) . ?
C40 C41 1.522(3) . ?
C44 C45 1.517(4) . ?
C28 C29 1.527(4) . ?
C36 C37 1.514(3) . ?
C37 C38 1.529(3) . ?
C33 C34 1.534(5) . ?
C38 C39 1.516(4) . ?
C41 C42 1.526(4) . ?
C45 C46 1.525(4) . ?
C29 C30 1.530(4) . ?
C27 C26 1.494(5) . ?
C34 C35 1.438(7) . ?
C31 C30 1.496(4) . ?
C42 C43 1.482(5) . ?
C46 C47 1.515(5) . ?
