#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308756.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_4308756
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            'C21.1 H18.2 Br8.2 Mo3 S23'
_chemical_formula_weight         1952.22
_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                103.884(8)
_cell_angle_beta                 95.013(7)
_cell_angle_gamma                114.396(6)
_cell_formula_units_Z            2
_cell_length_a                   12.643(3)
_cell_length_b                   13.370(4)
_cell_length_c                   17.936(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2620.2(12)
_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 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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.1963
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15097
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    7.900
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.809
_refine_diff_density_min         -2.180
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         9201
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1725
_refine_ls_R_factor_gt           0.0771
_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)+(0.0896P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.2234
_reflns_number_gt                4668
_reflns_number_total             9201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488379si20041210_104253_2.cif
_cod_data_source_block           (ET)2[Mo3S7Br6]1.1CH2Br2
_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        2620.1(11)
_cod_original_formula_sum        'C21.10 H18.20 Br8.20 Mo3 S23'
_cod_database_code               4308756
#BEGIN Tags that were not found in dictionaries:
_ratio_of_minimum_to_maximum_apparent_transmission 0.643883
#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 0.55751(12) 0.19949(12) 0.13466(7) 0.0247(4) Uani 1 1 d . . .
Mo2 Mo 0.63289(13) 0.12167(13) 0.24807(8) 0.0305(4) Uani 1 1 d . . .
Mo3 Mo 0.40330(13) 0.09639(13) 0.22284(8) 0.0310(4) Uani 1 1 d . . .
S1 S 0.5767(4) 0.2720(4) 0.2712(2) 0.0362(11) Uani 1 1 d . . .
S2 S 0.6441(4) 0.0677(4) 0.1131(2) 0.0298(10) Uani 1 1 d . . .
S3 S 0.7660(4) 0.2310(4) 0.1724(2) 0.0326(10) Uani 1 1 d . . .
S4 S 0.3694(4) 0.0330(4) 0.0825(2) 0.0302(10) Uani 1 1 d . . .
S5 S 0.3519(4) 0.1792(4) 0.1230(2) 0.0342(11) Uani 1 1 d . . .
S6 S 0.4564(4) -0.0588(4) 0.2117(3) 0.0415(12) Uani 1 1 d . . .
S7 S 0.4840(5) 0.0351(5) 0.3248(3) 0.0482(13) Uani 1 1 d . . .
Br1 Br 0.56236(15) 0.17891(14) -0.01838(9) 0.0313(4) Uani 1 1 d . . .
Br2 Br 0.62922(17) 0.41532(15) 0.14231(10) 0.0392(5) Uani 1 1 d . . .
Br3 Br 0.74283(19) -0.00694(19) 0.26117(12) 0.0550(6) Uani 1 1 d . . .
Br4 Br 0.7895(2) 0.25646(19) 0.37695(11) 0.0602(6) Uani 1 1 d . . .
Br5 Br 0.18280(18) -0.06520(19) 0.20085(13) 0.0577(6) Uani 1 1 d . . .
Br6 Br 0.3309(2) 0.2127(2) 0.32697(12) 0.0621(6) Uani 1 1 d . . .
S10 S 0.1445(5) -0.0753(5) 0.4686(3) 0.0557(14) Uani 1 1 d . . .
S11 S -0.0529(5) -0.0978(4) 0.3569(3) 0.0489(13) Uani 1 1 d . . .
S12 S 0.2489(4) 0.2033(4) 0.5177(3) 0.0485(13) Uani 1 1 d . . .
S13 S 0.0479(5) 0.1764(5) 0.4080(3) 0.0497(13) Uani 1 1 d . . .
S14 S 0.0742(6) -0.3243(5) 0.4280(3) 0.0687(18) Uani 1 1 d . . .
S15 S -0.1637(5) -0.3473(4) 0.2957(3) 0.0505(13) Uani 1 1 d . . .
S16 S 0.3680(6) 0.4547(5) 0.5660(3) 0.0685(17) Uani 1 1 d . . .
S17 S 0.1368(6) 0.4275(6) 0.4329(4) 0.0803(19) Uani 1 1 d . . .
C10 C 0.1177(17) 0.1118(16) 0.4520(10) 0.048(5) Uani 1 1 d . . .
C11 C 0.0750(17) -0.0041(17) 0.4298(9) 0.044(5) Uani 1 1 d . . .
C12 C 0.0439(18) -0.2126(17) 0.4121(10) 0.050(5) Uani 1 1 d . . .
C13 C -0.0461(16) -0.2248(16) 0.3594(10) 0.043(5) Uani 1 1 d . . .
C14 C 0.2462(16) 0.3292(15) 0.5087(10) 0.040(5) Uani 1 1 d . . .
C15 C 0.1532(18) 0.3154(19) 0.4569(11) 0.054(6) Uani 1 1 d . . .
C16 C -0.013(3) -0.433(2) 0.3350(13) 0.102(11) Uani 1 1 d . . .
H16A H 0.0226 -0.4080 0.2931 0.123 Uiso 1 1 calc R . .
H16B H -0.0076 -0.5038 0.3346 0.123 Uiso 1 1 calc R . .
C17 C -0.135(2) -0.4600(16) 0.3178(13) 0.074(8) Uani 1 1 d . . .
H17A H -0.1687 -0.4768 0.3623 0.088 Uiso 1 1 calc R . .
H17B H -0.1747 -0.5293 0.2732 0.088 Uiso 1 1 calc R . .
C18 C 0.363(2) 0.562(2) 0.5195(13) 0.084(8) Uani 1 1 d . . .
H18A H 0.3302 0.6071 0.5517 0.101 Uiso 1 1 calc R . .
H18B H 0.4438 0.6150 0.5201 0.101 Uiso 1 1 calc R . .
C19 C 0.294(3) 0.517(2) 0.4389(14) 0.102(10) Uani 1 1 d . . .
H19A H 0.3258 0.4722 0.4059 0.123 Uiso 1 1 calc R . .
H19B H 0.3029 0.5813 0.4192 0.123 Uiso 1 1 calc R . .
S20 S 1.0478(4) 0.4541(4) 0.1439(3) 0.0409(12) Uani 1 1 d . . .
S21 S 0.8853(4) 0.2696(4) 0.0049(3) 0.0390(11) Uani 1 1 d . . .
S22 S 0.9423(4) 0.6185(4) 0.1164(2) 0.0365(11) Uani 1 1 d . . .
S23 S 0.7752(4) 0.4455(4) -0.0259(3) 0.0367(11) Uani 1 1 d . . .
S24 S 1.1520(5) 0.3129(5) 0.1963(3) 0.0626(16) Uani 1 1 d . . .
S25 S 0.9584(6) 0.0976(5) 0.0369(3) 0.0671(17) Uani 1 1 d . . .
S26 S 0.8416(5) 0.7815(4) 0.1253(3) 0.0534(14) Uani 1 1 d . . .
S27 S 0.6475(5) 0.5805(4) -0.0497(3) 0.0484(13) Uani 1 1 d . . .
C20 C 0.8887(15) 0.4825(16) 0.0491(9) 0.035(4) Uani 1 1 d . . .
C21 C 0.9367(14) 0.4100(15) 0.0653(9) 0.030(4) Uani 1 1 d . . .
C22 C 1.0595(16) 0.3264(15) 0.1275(9) 0.037(4) Uani 1 1 d . . .
C23 C 0.9806(17) 0.2394(17) 0.0628(10) 0.044(5) Uani 1 1 d . . .
C24 C 0.8367(14) 0.6537(14) 0.0717(9) 0.032(4) Uani 1 1 d . . .
C25 C 0.7629(15) 0.5728(15) 0.0054(10) 0.035(4) Uani 1 1 d . . .
C26 C 1.058(2) 0.176(2) 0.2010(15) 0.092(9) Uani 1 1 d . . .
H26A H 1.1023 0.1559 0.2366 0.111 Uiso 1 1 calc R . .
H26B H 0.9933 0.1816 0.2241 0.111 Uiso 1 1 calc R . .
C27 C 1.009(3) 0.0851(19) 0.1296(13) 0.102(11) Uani 1 1 d . . .
H27A H 0.9412 0.0241 0.1393 0.123 Uiso 1 1 calc R . .
H27B H 1.0671 0.0564 0.1213 0.123 Uiso 1 1 calc R . .
C28 C 0.7202(19) 0.7840(17) 0.0680(13) 0.068(6) Uani 1 1 d . . .
H28A H 0.6928 0.8321 0.1022 0.081 Uiso 1 1 calc R . .
H28B H 0.7496 0.8206 0.0286 0.081 Uiso 1 1 calc R . .
C29 C 0.6155(5) 0.6693(5) 0.0273(2) 0.065(7) Uani 1 1 d . . .
H29A H 0.5506 0.6818 0.0056 0.079 Uiso 1 1 calc R . .
H29B H 0.5894 0.6291 0.0657 0.079 Uiso 1 1 calc R . .
Br10 Br 0.5005(5) 0.1203(5) 0.5246(2) 0.224(3) Uani 1 1 d R . .
C100 C 0.5805(5) 0.0401(5) 0.4983(2) 0.17(3) Uiso 0.50 1 d PR . .
C200 C 0.5507(5) 0.3286(5) 0.7614(2) 0.046(16) Uiso 0.30 1 d PR . .
C201 C 0.6010(5) 0.3737(5) 0.7490(2) 0.058(19) Uiso 0.30 1 d PR . .
Br20 Br 0.6878(5) 0.3705(5) 0.7551(2) 0.323(14) Uiso 0.30 1 d PR . .
Br21 Br 0.7004(5) 0.3182(5) 0.7238(2) 0.180(6) Uiso 0.30 1 d PR . .
Br22 Br 0.4535(5) 0.3469(5) 0.7511(2) 0.40(2) Uiso 0.30 1 d PR . .
Br23 Br 0.4780(5) 0.3945(5) 0.7335(2) 0.241(10) Uiso 0.30 1 d PR . .
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 108.56(16) . . ?
S1 Mo1 S2 107.95(15) . . ?
S4 Mo1 S2 86.37(15) . . ?
S1 Mo1 S5 85.80(15) . . ?
S4 Mo1 S5 49.04(14) . . ?
S2 Mo1 S5 135.13(16) . . ?
S1 Mo1 S3 83.87(15) . . ?
S4 Mo1 S3 134.60(15) . . ?
S2 Mo1 S3 48.73(14) . . ?
S5 Mo1 S3 169.64(14) . . ?
S1 Mo1 Br2 82.74(12) . . ?
S4 Mo1 Br2 132.54(12) . . ?
S2 Mo1 Br2 135.16(13) . . ?
S5 Mo1 Br2 87.92(12) . . ?
S3 Mo1 Br2 91.50(12) . . ?
S1 Mo1 Br1 164.15(13) . . ?
S4 Mo1 Br1 83.56(11) . . ?
S2 Mo1 Br1 82.41(10) . . ?
S5 Mo1 Br1 95.24(11) . . ?
S3 Mo1 Br1 94.90(11) . . ?
Br2 Mo1 Br1 81.50(6) . . ?
S1 Mo1 Mo3 54.05(12) . . ?
S4 Mo1 Mo3 54.89(11) . . ?
S2 Mo1 Mo3 96.82(11) . . ?
S5 Mo1 Mo3 56.52(10) . . ?
S3 Mo1 Mo3 115.86(11) . . ?
Br2 Mo1 Mo3 122.37(7) . . ?
Br1 Mo1 Mo3 138.30(7) . . ?
S1 Mo1 Mo2 54.08(11) . . ?
S4 Mo1 Mo2 95.59(11) . . ?
S2 Mo1 Mo2 54.52(10) . . ?
S5 Mo1 Mo2 116.61(11) . . ?
S3 Mo1 Mo2 55.92(10) . . ?
Br2 Mo1 Mo2 125.23(7) . . ?
Br1 Mo1 Mo2 136.81(7) . . ?
Mo3 Mo1 Mo2 60.15(5) . . ?
S1 Mo2 S2 108.67(15) . . ?
S1 Mo2 S6 108.53(17) . . ?
S2 Mo2 S6 84.96(16) . . ?
S1 Mo2 S3 84.33(15) . . ?
S2 Mo2 S3 49.13(14) . . ?
S6 Mo2 S3 133.56(15) . . ?
S1 Mo2 S7 85.99(17) . . ?
S2 Mo2 S7 133.66(17) . . ?
S6 Mo2 S7 48.92(16) . . ?
S3 Mo2 S7 170.17(16) . . ?
S1 Mo2 Br4 82.14(12) . . ?
S2 Mo2 Br4 133.73(13) . . ?
S6 Mo2 Br4 135.50(13) . . ?
S3 Mo2 Br4 89.53(12) . . ?
S7 Mo2 Br4 90.84(14) . . ?
S1 Mo2 Br3 162.99(13) . . ?
S2 Mo2 Br3 83.51(11) . . ?
S6 Mo2 Br3 83.81(13) . . ?
S3 Mo2 Br3 95.66(12) . . ?
S7 Mo2 Br3 94.10(13) . . ?
Br4 Mo2 Br3 80.85(8) . . ?
S1 Mo2 Mo1 54.17(11) . . ?
S2 Mo2 Mo1 55.16(10) . . ?
S6 Mo2 Mo1 94.45(11) . . ?
S3 Mo2 Mo1 56.56(10) . . ?
S7 Mo2 Mo1 115.73(12) . . ?
Br4 Mo2 Mo1 123.93(8) . . ?
Br3 Mo2 Mo1 138.55(8) . . ?
S1 Mo2 Mo3 53.90(12) . . ?
S2 Mo2 Mo3 96.96(11) . . ?
S6 Mo2 Mo3 54.92(12) . . ?
S3 Mo2 Mo3 116.08(11) . . ?
S7 Mo2 Mo3 56.01(11) . . ?
Br4 Mo2 Mo3 123.04(8) . . ?
Br3 Mo2 Mo3 138.32(8) . . ?
Mo1 Mo2 Mo3 59.74(5) . . ?
S1 Mo3 S4 108.91(15) . . ?
S1 Mo3 S6 108.74(17) . . ?
S4 Mo3 S6 83.12(15) . . ?
S1 Mo3 S7 86.41(17) . . ?
S4 Mo3 S7 131.96(16) . . ?
S6 Mo3 S7 49.04(16) . . ?
S1 Mo3 S5 85.88(16) . . ?
S4 Mo3 S5 48.98(14) . . ?
S6 Mo3 S5 131.79(15) . . ?
S7 Mo3 S5 171.83(18) . . ?
S1 Mo3 Br6 79.88(12) . . ?
S4 Mo3 Br6 135.84(12) . . ?
S6 Mo3 Br6 136.49(13) . . ?
S7 Mo3 Br6 90.81(14) . . ?
S5 Mo3 Br6 90.49(12) . . ?
S1 Mo3 Br5 161.84(13) . . ?
S4 Mo3 Br5 84.14(12) . . ?
S6 Mo3 Br5 84.82(13) . . ?
S7 Mo3 Br5 94.16(14) . . ?
S5 Mo3 Br5 94.01(13) . . ?
Br6 Mo3 Br5 81.96(8) . . ?
S1 Mo3 Mo1 54.38(11) . . ?
S4 Mo3 Mo1 54.91(11) . . ?
S6 Mo3 Mo1 94.69(12) . . ?
S7 Mo3 Mo1 116.50(13) . . ?
S5 Mo3 Mo1 56.33(11) . . ?
Br6 Mo3 Mo1 121.91(8) . . ?
Br5 Mo3 Mo1 138.64(8) . . ?
S1 Mo3 Mo2 54.14(11) . . ?
S4 Mo3 Mo2 95.57(11) . . ?
S6 Mo3 Mo2 54.89(12) . . ?
S7 Mo3 Mo2 56.41(12) . . ?
S5 Mo3 Mo2 116.37(12) . . ?
Br6 Mo3 Mo2 121.60(8) . . ?
Br5 Mo3 Mo2 139.25(8) . . ?
Mo1 Mo3 Mo2 60.11(5) . . ?
Mo3 S1 Mo2 71.96(14) . . ?
Mo3 S1 Mo1 71.57(13) . . ?
Mo2 S1 Mo1 71.75(13) . . ?
S3 S2 Mo2 67.68(17) . . ?
S3 S2 Mo1 67.87(17) . . ?
Mo2 S2 Mo1 70.32(12) . . ?
S2 S3 Mo2 63.19(17) . . ?
S2 S3 Mo1 63.40(16) . . ?
Mo2 S3 Mo1 67.52(12) . . ?
S5 S4 Mo3 68.03(17) . . ?
S5 S4 Mo1 67.85(18) . . ?
Mo3 S4 Mo1 70.19(12) . . ?
S4 S5 Mo1 63.11(17) . . ?
S4 S5 Mo3 62.99(16) . . ?
Mo1 S5 Mo3 67.15(11) . . ?
S7 S6 Mo2 67.8(2) . . ?
S7 S6 Mo3 67.4(2) . . ?
Mo2 S6 Mo3 70.19(14) . . ?
S6 S7 Mo3 63.55(17) . . ?
S6 S7 Mo2 63.29(18) . . ?
Mo3 S7 Mo2 67.58(12) . . ?
C12 S10 C11 96.1(9) . . ?
C13 S11 C11 96.4(9) . . ?
C10 S12 C14 95.3(9) . . ?
C15 S13 C10 95.2(9) . . ?
C12 S14 C16 97.4(9) . . ?
C13 S15 C17 101.5(8) . . ?
C14 S16 C18 102.4(10) . . ?
C15 S17 C19 96.8(11) . . ?
C11 C10 S12 122.9(16) . . ?
C11 C10 S13 120.9(15) . . ?
S12 C10 S13 115.9(11) . . ?
C10 C11 S11 123.3(15) . . ?
C10 C11 S10 123.5(15) . . ?
S11 C11 S10 113.2(11) . . ?
C13 C12 S10 118.2(15) . . ?
C13 C12 S14 126.4(16) . . ?
S10 C12 S14 115.3(11) . . ?
C12 C13 S15 130.8(15) . . ?
C12 C13 S11 116.0(14) . . ?
S15 C13 S11 113.1(9) . . ?
C15 C14 S16 129.6(15) . . ?
C15 C14 S12 116.3(15) . . ?
S16 C14 S12 114.1(10) . . ?
C14 C15 S13 117.3(16) . . ?
C14 C15 S17 124.5(16) . . ?
S13 C15 S17 118.1(11) . . ?
C17 C16 S14 116.3(18) . . ?
C16 C17 S15 114.7(16) . . ?
C19 C18 S16 116.4(18) . . ?
C18 C19 S17 111.6(17) . . ?
C21 S20 C22 97.4(8) . . ?
C21 S21 C23 94.0(8) . . ?
C20 S22 C24 94.8(8) . . ?
C20 S23 C25 95.3(8) . . ?
C22 S24 C26 99.6(10) . . ?
C23 S25 C27 102.0(10) . . ?
C24 S26 C28 101.4(9) . . ?
C25 S27 C29 98.6(6) . . ?
C21 C20 S23 126.1(14) . . ?
C21 C20 S22 117.1(13) . . ?
S23 C20 S22 116.6(9) . . ?
C20 C21 S20 122.5(14) . . ?
C20 C21 S21 121.4(13) . . ?
S20 C21 S21 116.1(9) . . ?
C23 C22 S24 125.8(14) . . ?
C23 C22 S20 114.4(13) . . ?
S24 C22 S20 119.4(10) . . ?
C22 C23 S25 125.5(13) . . ?
C22 C23 S21 118.1(14) . . ?
S25 C23 S21 116.2(12) . . ?
C25 C24 S26 131.7(13) . . ?
C25 C24 S22 114.6(13) . . ?
S26 C24 S22 113.5(9) . . ?
C24 C25 S23 118.6(13) . . ?
C24 C25 S27 125.3(13) . . ?
S23 C25 S27 116.0(10) . . ?
C27 C26 S24 117.2(18) . . ?
C26 C27 S25 124.8(18) . . ?
C29 C28 S26 116.3(12) . . ?
C28 C29 S27 113.0(10) . . ?
C100 Br10 C100 62.2(3) . 2_656 ?
Br10 C100 Br10 117.8(3) . 2_656 ?
Br10 C100 C100 61.6(3) . 2_656 ?
Br10 C100 C100 56.2(3) 2_656 2_656 ?
C201 C200 Br22 108.2 . . ?
C201 C200 Br20 38.2 . . ?
Br22 C200 Br20 146.3 . . ?
C201 C200 Br23 81.5 . . ?
Br22 C200 Br23 26.7 . . ?
Br20 C200 Br23 119.7 . . ?
C201 C200 Br21 51.9 . . ?
Br22 C200 Br21 151.2 . . ?
Br20 C200 Br21 22.1 . . ?
Br23 C200 Br21 127.8 . . ?
C200 C201 Br20 116.6 . . ?
C200 C201 Br23 71.9 . . ?
Br20 C201 Br23 171.4 . . ?
C200 C201 Br21 107.8 . . ?
Br20 C201 Br21 24.5 . . ?
Br23 C201 Br21 155.9 . . ?
C200 C201 Br22 47.2 . . ?
Br20 C201 Br22 163.8 . . ?
Br23 C201 Br22 24.7 . . ?
Br21 C201 Br22 147.9 . . ?
Br21 Br20 C201 123.3 . . ?
Br21 Br20 C200 113.4 . . ?
C201 Br20 C200 25.3 . . ?
Br20 Br21 C201 32.2 . . ?
Br20 Br21 C200 44.5 . . ?
C201 Br21 C200 20.3 . . ?
Br23 Br22 C200 98.2 . . ?
Br23 Br22 C201 73.6 . . ?
C200 Br22 C201 24.6 . . ?
Br22 Br23 C200 55.1 . . ?
Br22 Br23 C201 81.6 . . ?
C200 Br23 C201 26.5 . . ?
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 2.357(4) . ?
Mo1 S4 2.393(4) . ?
Mo1 S2 2.407(4) . ?
Mo1 S5 2.485(5) . ?
Mo1 S3 2.493(4) . ?
Mo1 Br2 2.607(2) . ?
Mo1 Br1 2.701(2) . ?
Mo1 Mo3 2.751(2) . ?
Mo1 Mo2 2.7612(19) . ?
Mo2 S1 2.355(5) . ?
Mo2 S2 2.388(4) . ?
Mo2 S6 2.402(5) . ?
Mo2 S3 2.475(4) . ?
Mo2 S7 2.489(5) . ?
Mo2 Br4 2.601(2) . ?
Mo2 Br3 2.656(2) . ?
Mo2 Mo3 2.762(2) . ?
Mo3 S1 2.347(5) . ?
Mo3 S4 2.392(4) . ?
Mo3 S6 2.403(5) . ?
Mo3 S7 2.478(5) . ?
Mo3 S5 2.490(4) . ?
Mo3 Br6 2.613(2) . ?
Mo3 Br5 2.649(3) . ?
S2 S3 2.023(6) . ?
S4 S5 2.026(6) . ?
S6 S7 2.027(7) . ?
S10 C12 1.72(2) . ?
S10 C11 1.750(19) . ?
S11 C13 1.745(18) . ?
S11 C11 1.750(19) . ?
S12 C10 1.711(19) . ?
S12 C14 1.743(18) . ?
S13 C15 1.72(2) . ?
S13 C10 1.73(2) . ?
S14 C12 1.766(19) . ?
S14 C16 1.82(2) . ?
S15 C13 1.730(18) . ?
S15 C17 1.812(19) . ?
S16 C14 1.734(18) . ?
S16 C18 1.85(2) . ?
S17 C15 1.74(2) . ?
S17 C19 1.83(3) . ?
C10 C11 1.35(3) . ?
C12 C13 1.34(2) . ?
C14 C15 1.35(2) . ?
C16 C17 1.41(3) . ?
C18 C19 1.46(3) . ?
S20 C21 1.697(16) . ?
S20 C22 1.731(17) . ?
S21 C21 1.736(17) . ?
S21 C23 1.754(17) . ?
S22 C20 1.735(18) . ?
S22 C24 1.776(16) . ?
S23 C20 1.695(17) . ?
S23 C25 1.736(16) . ?
S24 C22 1.719(17) . ?
S24 C26 1.75(3) . ?
S25 C23 1.73(2) . ?
S25 C27 1.80(2) . ?
S26 C24 1.720(17) . ?
S26 C28 1.79(2) . ?
S27 C25 1.742(16) . ?
S27 C29 1.786(7) . ?
C20 C21 1.41(2) . ?
C22 C23 1.37(2) . ?
C24 C25 1.35(2) . ?
C26 C27 1.41(3) . ?
C28 C29 1.50(2) . ?
Br10 C100 1.7696 . ?
Br10 C100 1.873(11) 2_656 ?
C100 Br10 1.873(11) 2_656 ?
C100 C100 1.883(11) 2_656 ?
C200 C201 0.7683 . ?
C200 Br22 1.3547 . ?
C200 Br20 1.6102 . ?
C200 Br23 1.6346 . ?
C200 Br21 2.1092 . ?
C201 Br20 1.1124 . ?
C201 Br23 1.7003 . ?
C201 Br21 1.7437 . ?
C201 Br22 1.7533 . ?
Br20 Br21 0.8649 . ?
Br22 Br23 0.7418 . ?
