#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308755.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_4308755
loop_
_publ_author_name
'Rosa Llusar'
'Sonia Triguero'
'Santiago Uriel'
'Cristian Vicent'
'Eugenio Coronado'
'Carlos J. Gomez-Garcia'
_publ_contact_author             'Llusar Rosa'
_publ_contact_author_address
;
Departament de Ciències Experimentals
 Universitat Jaume I, Campus de Riu Sec, P. O. Box 224. Castelló, Spain
;
_publ_contact_author_email       llusar@exp.uji.es
_publ_contact_author_phone       '+34 964 728086'
_publ_section_title
;
Synthesis, Crystal Structure, and Properties of Multicomponent
Bis(ethylenedithio)tetrathiafulvalene Charge-Transfer Salts of the
[Mo3S7Br6]2- Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1563
_journal_page_last               1570
_journal_paper_doi               10.1021/ic0488379
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C15.5 H13 Br7 Mo3 S19'
_chemical_formula_weight         1655.59
_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                107.572(9)
_cell_angle_beta                 99.133(7)
_cell_angle_gamma                102.856(8)
_cell_formula_units_Z            2
_cell_length_a                   11.762(4)
_cell_length_b                   12.246(4)
_cell_length_c                   16.813(6)
_cell_measurement_temperature    293(2)
_cell_volume                     2183.3(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0705
_diffrn_reflns_av_sigmaI/netI    0.1694
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12562
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    8.179
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1562
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.446
_refine_diff_density_min         -0.942
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1351
_refine_ls_R_factor_gt           0.0622
_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)+(0.0678P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1654
_reflns_number_gt                3792
_reflns_number_total             7686
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488379si20041210_104253_1.cif
_cod_data_source_block           (ET)3[Mo3S7Br6]2.CH2Br2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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        2183.4(14)
_cod_original_formula_sum        'C15.50 H13 Br7 Mo3 S19'
_cod_database_code               4308755
#BEGIN Tags that were not found in dictionaries:
_ratio_of_minimum_to_maximum_apparent_transmission 0.619350
#END Tags that were not found in dictionaries
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 1.03877(11) 0.50531(10) 0.83396(8) 0.0270(3) Uani 1 1 d . . .
Mo2 Mo 0.83848(11) 0.32163(10) 0.73250(8) 0.0294(3) Uani 1 1 d . . .
Mo3 Mo 0.83118(11) 0.55585(11) 0.77729(9) 0.0307(3) Uani 1 1 d . . .
S1 S 0.9489(3) 0.4703(3) 0.6897(3) 0.0355(10) Uani 1 1 d . . .
S2 S 0.9431(3) 0.3389(3) 0.8712(2) 0.0303(9) Uani 1 1 d . . .
S3 S 1.0366(3) 0.2933(3) 0.7812(3) 0.0387(10) Uani 1 1 d . . .
S4 S 0.9325(3) 0.6135(3) 0.9245(3) 0.0338(9) Uani 1 1 d . . .
S5 S 1.0222(3) 0.7123(3) 0.8642(3) 0.0376(10) Uani 1 1 d . . .
S6 S 0.7008(3) 0.4011(3) 0.8074(3) 0.0379(10) Uani 1 1 d . . .
S7 S 0.6591(3) 0.3822(3) 0.6819(3) 0.0418(10) Uani 1 1 d . . .
Br1 Br 1.20169(13) 0.56684(13) 0.98351(10) 0.0374(4) Uani 1 1 d . . .
Br2 Br 1.23089(13) 0.56043(14) 0.77942(11) 0.0420(4) Uani 1 1 d . . .
Br3 Br 0.71523(14) 0.11077(13) 0.72974(12) 0.0464(5) Uani 1 1 d . . .
Br4 Br 0.8243(2) 0.19071(17) 0.57616(13) 0.0711(6) Uani 1 1 d . . .
Br5 Br 0.69650(16) 0.68977(16) 0.84086(13) 0.0588(5) Uani 1 1 d . . .
Br6 Br 0.81472(19) 0.66261(16) 0.66515(13) 0.0625(6) Uani 1 1 d . . .
S10 S 0.7494(4) -0.0054(4) 0.9945(3) 0.0499(12) Uani 1 1 d . . .
S11 S 0.7005(4) 0.1189(3) 1.1559(3) 0.0456(11) Uani 1 1 d . . .
S12 S 0.5779(4) 0.0975(4) 0.8940(3) 0.0455(11) Uani 1 1 d . . .
S13 S 0.5183(3) 0.2268(3) 1.0502(3) 0.0414(10) Uani 1 1 d . . .
S14 S 0.9312(4) -0.1010(4) 1.0755(4) 0.0711(16) Uani 1 1 d . . .
S15 S 0.8664(5) 0.0345(5) 1.2602(4) 0.0792(17) Uani 1 1 d . . .
S16 S 0.4330(4) 0.1770(4) 0.7774(3) 0.0515(12) Uani 1 1 d . . .
S17 S 0.3660(4) 0.3443(4) 0.9650(3) 0.0494(12) Uani 1 1 d . . .
C10 C 0.5934(14) 0.1291(13) 1.0027(10) 0.042(4) Uani 1 1 d . . .
C11 C 0.6719(13) 0.0859(12) 1.0480(11) 0.042(4) Uani 1 1 d . . .
C12 C 0.4815(13) 0.1819(13) 0.8831(10) 0.037(4) Uani 1 1 d . . .
C13 C 0.4555(13) 0.2448(11) 0.9571(11) 0.041(4) Uani 1 1 d . . .
C14 C 0.8221(15) -0.0220(13) 1.0866(12) 0.048(5) Uani 1 1 d . . .
C15 C 0.8021(14) 0.0340(14) 1.1607(14) 0.052(5) Uani 1 1 d . . .
C16 C 0.3507(18) 0.284(2) 0.7900(12) 0.080(7) Uani 1 1 d . . .
H16A H 0.3533 0.3157 0.7436 0.096 Uiso 1 1 calc R . .
H16B H 0.2672 0.2438 0.7841 0.096 Uiso 1 1 calc R . .
C17 C 0.3943(17) 0.3867(15) 0.8734(12) 0.063(5) Uani 1 1 d . . .
H17A H 0.3551 0.4474 0.8697 0.075 Uiso 1 1 calc R . .
H17B H 0.4800 0.4216 0.8830 0.075 Uiso 1 1 calc R . .
C18 C 1.0421(16) 0.0077(15) 1.1689(17) 0.089(9) Uani 1 1 d . . .
H18A H 1.1166 -0.0140 1.1701 0.107 Uiso 1 1 calc R . .
H18B H 1.0564 0.0844 1.1610 0.107 Uiso 1 1 calc R . .
C19 C 1.0160(17) 0.0242(17) 1.2536(15) 0.077(7) Uani 1 1 d . . .
H19A H 1.0737 0.0966 1.2950 0.092 Uiso 1 1 calc R . .
H19B H 1.0282 -0.0421 1.2706 0.092 Uiso 1 1 calc R . .
S20 S 0.1660(5) 0.4609(6) 0.5363(4) 0.094(2) Uani 1 1 d . . .
S21 S 0.1108(5) 0.6809(5) 0.5649(4) 0.0874(19) Uani 1 1 d . . .
S22 S 0.4229(7) 0.5600(9) 0.6083(7) 0.167(4) Uani 1 1 d . . .
S23 S 0.3586(6) 0.8359(6) 0.6412(5) 0.109(2) Uani 1 1 d . . .
C20 C 0.0603(14) 0.5336(16) 0.5231(10) 0.056(5) Uani 1 1 d . . .
C21 C 0.2839(16) 0.580(2) 0.5824(13) 0.069(6) Uani 1 1 d . . .
C22 C 0.2623(17) 0.691(2) 0.5980(12) 0.075(6) Uani 1 1 d . . .
C23 C 0.520(3) 0.696(5) 0.626(3) 0.27(3) Uani 1 1 d . . .
H23A H 0.6000 0.6972 0.6538 0.328 Uiso 1 1 calc R . .
H23B H 0.5243 0.7047 0.5713 0.328 Uiso 1 1 calc R . .
C24 C 0.490(2) 0.797(3) 0.679(2) 0.185(18) Uani 1 1 d . . .
H24A H 0.5580 0.8662 0.6934 0.222 Uiso 1 1 calc R . .
H24B H 0.4824 0.7835 0.7321 0.222 Uiso 1 1 calc R . .
C100 C 0.250(5) 0.144(5) 0.488(4) 0.121(18) Uiso 0.50 1 d P . .
Br10 Br 0.1098(11) 0.1544(10) 0.5431(8) 0.148(4) Uiso 0.37 1 d P . .
Br11 Br 0.0959(15) 0.1468(14) 0.5043(12) 0.053(4) Uiso 0.13 1 d P . .
Br12 Br 0.3779(16) 0.1974(19) 0.5560(12) 0.053(4) Uiso 0.13 1 d P . .
Br13 Br 0.3587(15) 0.2462(16) 0.5464(11) 0.087(5) Uiso 0.16 1 d P . .
Br14 Br 0.3957(13) 0.1486(14) 0.5480(10) 0.103(5) Uiso 0.21 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
S1 Mo1 S4 108.66(14) . . ?
S1 Mo1 S2 108.35(14) . . ?
S4 Mo1 S2 84.94(13) . . ?
S1 Mo1 S3 85.02(14) . . ?
S4 Mo1 S3 133.70(13) . . ?
S2 Mo1 S3 49.10(13) . . ?
S1 Mo1 S5 86.11(14) . . ?
S4 Mo1 S5 49.01(12) . . ?
S2 Mo1 S5 133.71(13) . . ?
S3 Mo1 S5 171.05(16) . . ?
S1 Mo1 Br2 80.47(10) . . ?
S4 Mo1 Br2 135.86(10) . . ?
S2 Mo1 Br2 134.48(11) . . ?
S3 Mo1 Br2 89.20(10) . . ?
S5 Mo1 Br2 90.48(10) . . ?
S1 Mo1 Br1 162.72(10) . . ?
S4 Mo1 Br1 83.23(11) . . ?
S2 Mo1 Br1 84.65(11) . . ?
S3 Mo1 Br1 95.81(12) . . ?
S5 Mo1 Br1 93.01(11) . . ?
Br2 Mo1 Br1 82.28(7) . . ?
S1 Mo1 Mo3 54.34(10) . . ?
S4 Mo1 Mo3 54.69(11) . . ?
S2 Mo1 Mo3 96.01(10) . . ?
S3 Mo1 Mo3 116.57(11) . . ?
S5 Mo1 Mo3 56.56(10) . . ?
Br2 Mo1 Mo3 122.34(7) . . ?
Br1 Mo1 Mo3 137.51(6) . . ?
S1 Mo1 Mo2 54.32(9) . . ?
S4 Mo1 Mo2 95.37(10) . . ?
S2 Mo1 Mo2 54.52(10) . . ?
S3 Mo1 Mo2 56.38(10) . . ?
S5 Mo1 Mo2 116.82(11) . . ?
Br2 Mo1 Mo2 122.09(7) . . ?
Br1 Mo1 Mo2 139.01(6) . . ?
Mo3 Mo1 Mo2 60.31(5) . . ?
S1 Mo2 S2 109.02(14) . . ?
S1 Mo2 S6 108.42(14) . . ?
S2 Mo2 S6 84.50(14) . . ?
S1 Mo2 S3 84.73(14) . . ?
S2 Mo2 S3 49.22(13) . . ?
S6 Mo2 S3 133.20(15) . . ?
S1 Mo2 S7 85.85(14) . . ?
S2 Mo2 S7 132.89(14) . . ?
S6 Mo2 S7 48.62(14) . . ?
S3 Mo2 S7 170.30(13) . . ?
S1 Mo2 Br4 81.46(11) . . ?
S2 Mo2 Br4 134.94(11) . . ?
S6 Mo2 Br4 135.09(12) . . ?
S3 Mo2 Br4 90.45(12) . . ?
S7 Mo2 Br4 90.47(12) . . ?
S1 Mo2 Br3 161.23(11) . . ?
S2 Mo2 Br3 83.59(10) . . ?
S6 Mo2 Br3 86.10(10) . . ?
S3 Mo2 Br3 93.98(10) . . ?
S7 Mo2 Br3 95.68(11) . . ?
Br4 Mo2 Br3 79.82(7) . . ?
S1 Mo2 Mo1 54.20(11) . . ?
S2 Mo2 Mo1 55.32(9) . . ?
S6 Mo2 Mo1 94.92(11) . . ?
S3 Mo2 Mo1 56.06(9) . . ?
S7 Mo2 Mo1 115.91(10) . . ?
Br4 Mo2 Mo1 123.38(7) . . ?
Br3 Mo2 Mo1 138.45(7) . . ?
S1 Mo2 Mo3 54.08(10) . . ?
S2 Mo2 Mo3 96.16(10) . . ?
S6 Mo2 Mo3 54.71(9) . . ?
S3 Mo2 Mo3 115.69(10) . . ?
S7 Mo2 Mo3 56.18(10) . . ?
Br4 Mo2 Mo3 122.70(7) . . ?
Br3 Mo2 Mo3 140.48(7) . . ?
Mo1 Mo2 Mo3 59.76(5) . . ?
S1 Mo3 S4 109.16(14) . . ?
S1 Mo3 S6 108.72(14) . . ?
S4 Mo3 S6 83.51(14) . . ?
S1 Mo3 S7 86.12(14) . . ?
S4 Mo3 S7 132.09(14) . . ?
S6 Mo3 S7 48.79(14) . . ?
S1 Mo3 S5 86.06(13) . . ?
S4 Mo3 S5 49.15(13) . . ?
S6 Mo3 S5 132.37(15) . . ?
S7 Mo3 S5 171.80(14) . . ?
S1 Mo3 Br6 80.20(11) . . ?
S4 Mo3 Br6 135.56(11) . . ?
S6 Mo3 Br6 136.07(12) . . ?
S7 Mo3 Br6 90.87(12) . . ?
S5 Mo3 Br6 90.21(11) . . ?
S1 Mo3 Br5 161.50(12) . . ?
S4 Mo3 Br5 83.65(11) . . ?
S6 Mo3 Br5 85.45(11) . . ?
S7 Mo3 Br5 95.12(12) . . ?
S5 Mo3 Br5 93.08(11) . . ?
Br6 Mo3 Br5 81.32(7) . . ?
S1 Mo3 Mo1 54.30(11) . . ?
S4 Mo3 Mo1 55.24(9) . . ?
S6 Mo3 Mo1 95.20(11) . . ?
S7 Mo3 Mo1 116.41(11) . . ?
S5 Mo3 Mo1 56.51(10) . . ?
Br6 Mo3 Mo1 121.93(7) . . ?
Br5 Mo3 Mo1 138.35(8) . . ?
S1 Mo3 Mo2 54.15(10) . . ?
S4 Mo3 Mo2 95.47(10) . . ?
S6 Mo3 Mo2 54.94(10) . . ?
S7 Mo3 Mo2 56.51(10) . . ?
S5 Mo3 Mo2 116.39(11) . . ?
Br6 Mo3 Mo2 122.15(7) . . ?
Br5 Mo3 Mo2 140.06(7) . . ?
Mo1 Mo3 Mo2 59.93(4) . . ?
Mo1 S1 Mo3 71.37(12) . . ?
Mo1 S1 Mo2 71.48(12) . . ?
Mo3 S1 Mo2 71.77(11) . . ?
S3 S2 Mo2 67.88(17) . . ?
S3 S2 Mo1 67.10(15) . . ?
Mo2 S2 Mo1 70.15(11) . . ?
S2 S3 Mo1 63.80(14) . . ?
S2 S3 Mo2 62.90(15) . . ?
Mo1 S3 Mo2 67.56(10) . . ?
S5 S4 Mo3 68.18(17) . . ?
S5 S4 Mo1 67.80(15) . . ?
Mo3 S4 Mo1 70.08(11) . . ?
S4 S5 Mo1 63.19(14) . . ?
S4 S5 Mo3 62.67(15) . . ?
Mo1 S5 Mo3 66.93(10) . . ?
S7 S6 Mo3 68.02(16) . . ?
S7 S6 Mo2 68.18(17) . . ?
Mo3 S6 Mo2 70.35(11) . . ?
S6 S7 Mo3 63.19(15) . . ?
S6 S7 Mo2 63.20(16) . . ?
Mo3 S7 Mo2 67.30(11) . . ?
C11 S10 C14 94.5(8) . . ?
C11 S11 C15 96.0(9) . . ?
C10 S12 C12 95.9(8) . . ?
C13 S13 C10 95.6(8) . . ?
C14 S14 C18 94.4(8) . . ?
C15 S15 C19 104.4(9) . . ?
C12 S16 C16 103.0(8) . . ?
C13 S17 C17 96.9(8) . . ?
C11 C10 S12 120.3(12) . . ?
C11 C10 S13 124.1(12) . . ?
S12 C10 S13 115.4(10) . . ?
C10 C11 S11 124.1(12) . . ?
C10 C11 S10 120.3(13) . . ?
S11 C11 S10 115.6(9) . . ?
C13 C12 S12 116.3(12) . . ?
C13 C12 S16 129.3(13) . . ?
S12 C12 S16 114.3(8) . . ?
C12 C13 S13 116.7(11) . . ?
C12 C13 S17 125.7(14) . . ?
S13 C13 S17 117.6(10) . . ?
C15 C14 S10 118.6(14) . . ?
C15 C14 S14 124.0(15) . . ?
S10 C14 S14 117.1(10) . . ?
C14 C15 S15 127.0(14) . . ?
C14 C15 S11 115.4(16) . . ?
S15 C15 S11 117.6(11) . . ?
C17 C16 S16 115.2(14) . . ?
C16 C17 S17 113.3(13) . . ?
C19 C18 S14 118.2(15) . . ?
C18 C19 S15 115.7(16) . . ?
C21 S20 C20 97.7(10) . . ?
C20 S21 C22 97.2(10) . . ?
C23 S22 C21 104.0(15) . . ?
C22 S23 C24 96.2(14) . . ?
C20 C20 S21 125(2) 2_566 . ?
C20 C20 S20 119.7(19) 2_566 . ?
S21 C20 S20 114.9(9) . . ?
C22 C21 S20 116.7(15) . . ?
C22 C21 S22 124.5(17) . . ?
S20 C21 S22 118.8(14) . . ?
C21 C22 S23 131.8(17) . . ?
C21 C22 S21 113.3(15) . . ?
S23 C22 S21 114.9(14) . . ?
C24 C23 S22 115(3) . . ?
C23 C24 S23 121(3) . . ?
Br13 C100 Br12 27.1(13) . . ?
Br13 C100 Br14 47.1(18) . . ?
Br12 C100 Br14 20.9(11) . . ?
Br13 C100 Br11 120(3) . . ?
Br12 C100 Br11 131(3) . . ?
Br14 C100 Br11 140(3) . . ?
Br13 C100 Br10 108(3) . . ?
Br12 C100 Br10 114(3) . . ?
Br14 C100 Br10 122(3) . . ?
Br11 C100 Br10 17.8(8) . . ?
Br11 Br10 C100 68(3) . . ?
Br10 Br11 C100 94(3) . . ?
Br14 Br12 Br13 157(4) . . ?
Br14 Br12 C100 99(3) . . ?
Br13 Br12 C100 70(3) . . ?
Br12 Br13 Br14 11(2) . . ?
Br12 Br13 C100 82(3) . . ?
Br14 Br13 C100 78(2) . . ?
Br12 Br14 Br13 12(2) . . ?
Br12 Br14 C100 60(3) . . ?
Br13 Br14 C100 54.6(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S1 2.353(4) . ?
Mo1 S4 2.400(4) . ?
Mo1 S2 2.405(4) . ?
Mo1 S3 2.469(4) . ?
Mo1 S5 2.490(4) . ?
Mo1 Br2 2.599(2) . ?
Mo1 Br1 2.692(2) . ?
Mo1 Mo3 2.7464(19) . ?
Mo1 Mo2 2.7512(18) . ?
Mo2 S1 2.357(4) . ?
Mo2 S2 2.382(4) . ?
Mo2 S6 2.400(4) . ?
Mo2 S3 2.479(4) . ?
Mo2 S7 2.497(4) . ?
Mo2 Br4 2.589(2) . ?
Mo2 Br3 2.648(2) . ?
Mo2 Mo3 2.7617(19) . ?
Mo3 S1 2.355(4) . ?
Mo3 S4 2.384(4) . ?
Mo3 S6 2.394(4) . ?
Mo3 S7 2.487(4) . ?
Mo3 S5 2.491(4) . ?
Mo3 Br6 2.605(2) . ?
Mo3 Br5 2.641(2) . ?
S2 S3 2.026(5) . ?
S4 S5 2.030(5) . ?
S6 S7 2.018(6) . ?
S10 C11 1.731(15) . ?
S10 C14 1.737(19) . ?
S11 C11 1.694(18) . ?
S11 C15 1.758(16) . ?
S12 C10 1.720(16) . ?
S12 C12 1.720(16) . ?
S13 C13 1.720(18) . ?
S13 C10 1.723(15) . ?
S14 C14 1.771(18) . ?
S14 C18 1.80(2) . ?
S15 C15 1.72(2) . ?
S15 C19 1.81(2) . ?
S16 C12 1.756(16) . ?
S16 C16 1.781(19) . ?
S17 C13 1.770(14) . ?
S17 C17 1.823(19) . ?
C10 C11 1.40(2) . ?
C12 C13 1.37(2) . ?
C14 C15 1.31(2) . ?
C16 C17 1.49(2) . ?
C18 C19 1.47(3) . ?
S20 C21 1.65(2) . ?
S20 C20 1.706(19) . ?
S21 C20 1.651(19) . ?
S21 C22 1.75(2) . ?
S22 C23 1.71(5) . ?
S22 C21 1.71(2) . ?
S23 C22 1.74(2) . ?
S23 C24 1.79(3) . ?
C20 C20 1.43(3) 2_566 ?
C21 C22 1.39(3) . ?
C23 C24 1.44(5) . ?
C100 Br13 1.52(5) . ?
C100 Br12 1.60(6) . ?
C100 Br14 1.82(6) . ?
C100 Br11 1.88(6) . ?
C100 Br10 2.02(5) . ?
Br10 Br11 0.62(2) . ?
Br12 Br14 0.66(2) . ?
Br12 Br13 0.73(2) . ?
Br13 Br14 1.37(2) . ?
