#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:51:12 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180359 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/28/7202874.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_7202874
loop_
_publ_author_name
'Alberola, Antonio'
'Llusar, Rosa'
'Triguero, Sonia'
'Vicent, Cristian'
'Sokolov, Maxim N.'
'Gómez-García, Carlos'
_publ_section_title
;
 Structural diversity in charge transfer salts based on Mo3S7 and
 Mo3S4Se3 clusters complexes and bis(ethylenedithio)tetrathiafulvalene
 (ET)
;
_journal_issue                   32
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3440
_journal_paper_doi               10.1039/b703551a
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C26 H44 Br6 Mo3 N S12 Se3'
_chemical_formula_weight         1759.50
_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                92.982(15)
_cell_angle_beta                 109.882(14)
_cell_angle_gamma                117.707(13)
_cell_formula_units_Z            2
_cell_length_a                   12.903(7)
_cell_length_b                   13.733(8)
_cell_length_c                   17.658(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2521(3)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.2223
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11769
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    8.177
_exptl_absorpt_correction_type   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1674
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.474
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         8552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1883
_refine_ls_R_factor_gt           0.0751
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0886P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2360
_reflns_number_gt                3895
_reflns_number_total             8552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703551a.txt
_cod_data_source_block           (TBA)ET[Mo3S4Se3Br6]
_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        2521(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7202874
#BEGIN Tags that were not found in dictionaries:
_ratio_of_minimum_to_maximum_apparent_transmission 0.695309
#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 0.52572(16) 0.96077(15) 0.25929(12) 0.0257(5) Uani 1 1 d . . .
Mo2 Mo 0.33921(17) 0.75429(15) 0.26637(12) 0.0258(5) Uani 1 1 d . . .
Mo3 Mo 0.34687(16) 0.95410(15) 0.31680(11) 0.0242(5) Uani 1 1 d . . .
Br1 Br 0.5223(3) 1.0016(2) 0.11607(16) 0.0542(8) Uani 1 1 d . . .
Br2 Br 0.7781(2) 1.0817(2) 0.30428(16) 0.0417(6) Uani 1 1 d . . .
Br3 Br 0.1605(3) 0.5944(2) 0.13013(17) 0.0552(7) Uani 1 1 d . . .
Br4 Br 0.3222(2) 0.57638(19) 0.32620(16) 0.0430(6) Uani 1 1 d . . .
Br5 Br 0.1736(2) 1.0050(2) 0.23717(16) 0.0445(7) Uani 1 1 d . . .
Br6 Br 0.3484(2) 1.0594(2) 0.45011(15) 0.0428(6) Uani 1 1 d . . .
S1 S 0.3017(5) 0.8702(4) 0.1812(3) 0.0301(13) Uani 1 1 d . . .
S2 S 0.5687(5) 0.8378(5) 0.3400(4) 0.0337(14) Uani 1 1 d . . .
S3 S 0.3566(5) 0.8234(5) 0.4010(3) 0.0299(13) Uani 1 1 d . . .
S4 S 0.5762(5) 1.0609(5) 0.3946(4) 0.0324(14) Uani 1 1 d . . .
Se1 Se 0.5044(2) 0.7679(2) 0.20818(15) 0.0387(6) Uani 1 1 d . . .
Se2 Se 0.1624(2) 0.75355(19) 0.30633(15) 0.0356(6) Uani 1 1 d . . .
Se3 Se 0.5180(2) 1.14212(19) 0.29985(16) 0.0387(6) Uani 1 1 d . . .
S10 S 1.0127(5) 0.3989(5) 0.3720(4) 0.0326(14) Uani 1 1 d . . .
S11 S 1.2368(5) 0.5743(5) 0.5173(4) 0.0335(14) Uani 1 1 d . . .
S12 S 0.8887(5) 0.5601(5) 0.3517(4) 0.0347(14) Uani 1 1 d . . .
S13 S 1.1120(5) 0.7288(5) 0.5003(4) 0.0348(14) Uani 1 1 d . . .
S14 S 0.7717(6) 0.7063(6) 0.3177(5) 0.060(2) Uani 1 1 d . . .
S15 S 1.3790(6) 0.4558(5) 0.5496(4) 0.0443(16) Uani 1 1 d . . .
S16 S 1.1162(5) 0.2492(5) 0.3671(4) 0.0398(15) Uani 1 1 d . . .
S17 S 1.0309(7) 0.9033(6) 0.4791(4) 0.0535(19) Uani 1 1 d . . .
C1 C 1.0330(18) 0.5966(16) 0.4307(12) 0.024(5) Uiso 1 1 d . . .
C2 C 1.0878(17) 0.5294(15) 0.4399(11) 0.017(4) Uiso 1 1 d . . .
C3 C 1.1352(19) 0.3714(17) 0.4175(13) 0.029(5) Uiso 1 1 d . . .
C4 C 1.2395(19) 0.4565(17) 0.4885(13) 0.031(5) Uiso 1 1 d . . .
C5 C 0.8926(19) 0.6867(17) 0.3801(13) 0.031(5) Uiso 1 1 d . . .
C6 C 0.998(2) 0.7666(18) 0.4500(14) 0.034(5) Uiso 1 1 d . . .
C7 C 1.287(2) 0.288(2) 0.4076(15) 0.052(7) Uiso 1 1 d . . .
H7A H 1.2923 0.2238 0.3866 0.063 Uiso 1 1 calc R . .
H7B H 1.3347 0.3513 0.3877 0.063 Uiso 1 1 calc R . .
C8 C 1.348(2) 0.3185(19) 0.5007(14) 0.044(6) Uiso 1 1 d . . .
H8A H 1.4282 0.3196 0.5191 0.053 Uiso 1 1 calc R . .
H8B H 1.2916 0.2598 0.5199 0.053 Uiso 1 1 calc R . .
C9 C 0.862(3) 0.851(2) 0.313(2) 0.085(10) Uiso 1 1 d . . .
H9A H 0.8672 0.8481 0.2590 0.102 Uiso 1 1 calc R . .
H9B H 0.8131 0.8865 0.3133 0.102 Uiso 1 1 calc R . .
C10 C 0.9943(9) 0.9267(8) 0.3767(6) 0.057(7) Uiso 1 1 d . . .
H10A H 1.0123 1.0042 0.3815 0.068 Uiso 1 1 calc R . .
H10B H 1.0531 0.9210 0.3567 0.068 Uiso 1 1 calc R . .
N1 N 0.0045(9) 0.2201(8) 0.0821(6) 0.026(10) Uiso 0.50 1 d PR A 1
C100 C 0.1412(9) 0.3086(8) 0.1524(6) 0.070(17) Uiso 0.50 1 d PR A 1
C101 C 0.2397(9) 0.2783(8) 0.1613(6) 0.058(15) Uiso 0.50 1 d PR A 1
C102 C 0.3469(9) 0.3380(8) 0.2497(6) 0.36(10) Uiso 0.50 1 d PR A 1
C103 C 0.4830(9) 0.3907(8) 0.2503(6) 0.28(9) Uiso 0.50 1 d PR A 1
C104 C -0.0556(9) 0.1061(8) 0.1098(6) 0.09(2) Uiso 0.50 1 d PR A 1
C105 C -0.1880(9) 0.0214(8) 0.0521(6) 0.047(13) Uiso 0.50 1 d PR A 1
C106 C -0.2439(9) -0.0773(8) 0.0915(6) 0.09(2) Uiso 0.50 1 d PR A 1
C107 C -0.3528(9) -0.1963(8) 0.0543(6) 0.044(12) Uiso 0.50 1 d PR A 1
C108 C -0.0858(9) 0.2713(8) 0.0690(6) 0.067(17) Uiso 0.50 1 d PR A 1
C109 C -0.1040(9) 0.2960(8) 0.1439(6) 0.10(2) Uiso 0.50 1 d PR A 1
C110 C -0.2319(9) 0.2940(8) 0.1178(6) 0.12(3) Uiso 0.50 1 d PR A 1
C111 C -0.2845(9) 0.3399(8) 0.1623(6) 0.12(3) Uiso 0.50 1 d PR A 1
C112 C 0.0060(9) 0.1961(8) -0.0056(6) 0.059(15) Uiso 0.50 1 d PR A 1
C113 C 0.0555(9) 0.2968(8) -0.0377(6) 0.14(3) Uiso 0.50 1 d PR A 1
C114 C 0.0918(9) 0.2702(8) -0.1078(6) 0.13(3) Uiso 0.50 1 d PR A 1
C115 C 0.1414(9) 0.3764(8) -0.1439(6) 0.10(2) Uiso 0.50 1 d PR A 1
N2 N 0.0114(9) 0.2259(8) 0.0676(6) 0.11(3) Uiso 0.50 1 d PR B 2
C200 C 0.1335(9) 0.2186(8) 0.1183(6) 0.15(3) Uiso 0.50 1 d PR B 2
C201 C 0.2515(9) 0.3303(8) 0.1623(6) 0.08(2) Uiso 0.50 1 d PR B 2
C202 C 0.3583(9) 0.3180(8) 0.2016(6) 0.043(12) Uiso 0.50 1 d PR B 2
C203 C 0.5084(9) 0.3827(8) 0.2425(6) 0.14(4) Uiso 0.50 1 d PR B 2
C204 C -0.1022(9) 0.1032(8) 0.0123(6) 0.13(3) Uiso 0.50 1 d PR B 2
C205 C -0.1393(9) 0.0194(8) 0.0609(6) 0.11(3) Uiso 0.50 1 d PR B 2
C206 C -0.2799(9) -0.0764(8) 0.0103(6) 0.11(3) Uiso 0.50 1 d PR B 2
C207 C -0.3762(9) -0.1838(8) 0.0158(6) 0.077(18) Uiso 0.50 1 d PR B 2
C208 C -0.0305(9) 0.2695(8) 0.1299(6) 0.071(17) Uiso 0.50 1 d PR B 2
C209 C -0.1505(9) 0.2696(8) 0.0891(6) 0.062(16) Uiso 0.50 1 d PR B 2
C210 C -0.1933(9) 0.2950(8) 0.1554(6) 0.31(9) Uiso 0.50 1 d PR B 2
C211 C -0.3156(9) 0.2917(8) 0.1480(6) 0.12(3) Uiso 0.50 1 d PR B 2
C212 C 0.0312(9) 0.3015(8) 0.0039(6) 0.11(2) Uiso 0.50 1 d PR B 2
C213 C 0.0652(9) 0.2642(8) -0.0586(6) 0.14(3) Uiso 0.50 1 d PR B 2
C214 C 0.1226(9) 0.3630(8) -0.0981(6) 0.10(2) Uiso 0.50 1 d PR B 2
C215 C 0.2110(9) 0.3963(8) -0.1404(6) 0.13(3) Uiso 0.50 1 d PR B 2
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'
Se Se -0.0929 2.2259 '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'
N N 0.0061 0.0033 '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 S2 108.35(19) . . ?
S1 Mo1 S4 108.01(19) . . ?
S2 Mo1 S4 80.6(2) . . ?
S1 Mo1 Br1 80.50(15) . . ?
S2 Mo1 Br1 136.14(16) . . ?
S4 Mo1 Br1 138.96(17) . . ?
S1 Mo1 Se1 86.74(15) . . ?
S2 Mo1 Se1 51.30(15) . . ?
S4 Mo1 Se1 131.75(16) . . ?
Br1 Mo1 Se1 87.85(10) . . ?
S1 Mo1 Se3 86.51(15) . . ?
S2 Mo1 Se3 131.64(17) . . ?
S4 Mo1 Se3 51.16(15) . . ?
Br1 Mo1 Se3 90.86(10) . . ?
Se1 Mo1 Se3 173.25(11) . . ?
S1 Mo1 Br2 162.36(16) . . ?
S2 Mo1 Br2 85.69(15) . . ?
S4 Mo1 Br2 84.32(15) . . ?
Br1 Mo1 Br2 81.95(9) . . ?
Se1 Mo1 Br2 94.37(9) . . ?
Se3 Mo1 Br2 92.01(10) . . ?
S1 Mo1 Mo2 53.51(14) . . ?
S2 Mo1 Mo2 54.98(14) . . ?
S4 Mo1 Mo2 94.27(15) . . ?
Br1 Mo1 Mo2 120.41(10) . . ?
Se1 Mo1 Mo2 57.60(8) . . ?
Se3 Mo1 Mo2 117.88(10) . . ?
Br2 Mo1 Mo2 140.12(9) . . ?
S1 Mo1 Mo3 53.63(14) . . ?
S2 Mo1 Mo3 93.79(14) . . ?
S4 Mo1 Mo3 54.57(14) . . ?
Br1 Mo1 Mo3 122.70(10) . . ?
Se1 Mo1 Mo3 117.59(9) . . ?
Se3 Mo1 Mo3 57.93(7) . . ?
Br2 Mo1 Mo3 138.20(10) . . ?
Mo2 Mo1 Mo3 60.04(7) . . ?
S1 Mo2 S3 107.9(2) . . ?
S1 Mo2 S2 108.4(2) . . ?
S3 Mo2 S2 82.91(19) . . ?
S1 Mo2 Se1 87.21(15) . . ?
S3 Mo2 Se1 134.11(16) . . ?
S2 Mo2 Se1 51.27(15) . . ?
S1 Mo2 Se2 84.33(15) . . ?
S3 Mo2 Se2 51.31(14) . . ?
S2 Mo2 Se2 133.89(17) . . ?
Se1 Mo2 Se2 171.32(11) . . ?
S1 Mo2 Br3 81.56(16) . . ?
S3 Mo2 Br3 137.09(16) . . ?
S2 Mo2 Br3 135.01(17) . . ?
Se1 Mo2 Br3 86.93(11) . . ?
Se2 Mo2 Br3 89.89(11) . . ?
S1 Mo2 Br4 163.53(17) . . ?
S3 Mo2 Br4 82.44(15) . . ?
S2 Mo2 Br4 85.18(15) . . ?
Se1 Mo2 Br4 94.60(9) . . ?
Se2 Mo2 Br4 92.96(9) . . ?
Br3 Mo2 Br4 82.19(10) . . ?
S1 Mo2 Mo1 53.99(15) . . ?
S3 Mo2 Mo1 96.03(15) . . ?
S2 Mo2 Mo1 54.53(14) . . ?
Se1 Mo2 Mo1 57.86(8) . . ?
Se2 Mo2 Mo1 117.69(10) . . ?
Br3 Mo2 Mo1 121.02(10) . . ?
Br4 Mo2 Mo1 139.37(10) . . ?
S1 Mo2 Mo3 53.76(15) . . ?
S3 Mo2 Mo3 54.68(14) . . ?
S2 Mo2 Mo3 93.52(16) . . ?
Se1 Mo2 Mo3 117.88(9) . . ?
Se2 Mo2 Mo3 57.92(7) . . ?
Br3 Mo2 Mo3 124.32(10) . . ?
Br4 Mo2 Mo3 136.81(10) . . ?
Mo1 Mo2 Mo3 60.07(7) . . ?
S1 Mo3 S4 108.3(2) . . ?
S1 Mo3 S3 107.67(19) . . ?
S4 Mo3 S3 83.80(19) . . ?
S1 Mo3 Se2 83.92(15) . . ?
S4 Mo3 Se2 134.59(16) . . ?
S3 Mo3 Se2 51.16(15) . . ?
S1 Mo3 Se3 86.46(15) . . ?
S4 Mo3 Se3 51.07(15) . . ?
S3 Mo3 Se3 134.72(16) . . ?
Se2 Mo3 Se3 170.18(11) . . ?
S1 Mo3 Br5 82.92(15) . . ?
S4 Mo3 Br5 134.77(17) . . ?
S3 Mo3 Br5 135.74(15) . . ?
Se2 Mo3 Br5 89.22(10) . . ?
Se3 Mo3 Br5 87.64(10) . . ?
S1 Mo3 Br6 164.95(16) . . ?
S4 Mo3 Br6 83.34(15) . . ?
S3 Mo3 Br6 82.58(15) . . ?
Se2 Mo3 Br6 94.75(10) . . ?
Se3 Mo3 Br6 94.03(10) . . ?
Br5 Mo3 Br6 82.08(10) . . ?
S1 Mo3 Mo2 53.50(14) . . ?
S4 Mo3 Mo2 94.20(15) . . ?
S3 Mo3 Mo2 54.66(14) . . ?
Se2 Mo3 Mo2 57.52(8) . . ?
Se3 Mo3 Mo2 117.45(10) . . ?
Br5 Mo3 Mo2 124.66(10) . . ?
Br6 Mo3 Mo2 137.11(9) . . ?
S1 Mo3 Mo1 53.85(14) . . ?
S4 Mo3 Mo1 54.62(15) . . ?
S3 Mo3 Mo1 95.89(14) . . ?
Se2 Mo3 Mo1 117.11(9) . . ?
Se3 Mo3 Mo1 57.65(8) . . ?
Br5 Mo3 Mo1 122.66(10) . . ?
Br6 Mo3 Mo1 137.69(10) . . ?
Mo2 Mo3 Mo1 59.89(6) . . ?
Mo2 S1 Mo3 72.75(17) . . ?
Mo2 S1 Mo1 72.50(17) . . ?
Mo3 S1 Mo1 72.52(17) . . ?
Se1 S2 Mo1 69.23(18) . . ?
Se1 S2 Mo2 68.75(18) . . ?
Mo1 S2 Mo2 70.50(16) . . ?
Se2 S3 Mo3 69.29(17) . . ?
Se2 S3 Mo2 68.94(17) . . ?
Mo3 S3 Mo2 70.65(16) . . ?
Se3 S4 Mo3 69.56(18) . . ?
Se3 S4 Mo1 69.29(18) . . ?
Mo3 S4 Mo1 70.81(17) . . ?
S2 Se1 Mo2 59.98(16) . . ?
S2 Se1 Mo1 59.48(16) . . ?
Mo2 Se1 Mo1 64.54(7) . . ?
S3 Se2 Mo2 59.74(16) . . ?
S3 Se2 Mo3 59.55(16) . . ?
Mo2 Se2 Mo3 64.56(8) . . ?
S4 Se3 Mo1 59.55(16) . . ?
S4 Se3 Mo3 59.37(16) . . ?
Mo1 Se3 Mo3 64.41(8) . . ?
C2 S10 C3 95.6(10) . . ?
C4 S11 C2 95.1(10) . . ?
C1 S12 C5 96.3(10) . . ?
C1 S13 C6 96.0(10) . . ?
C5 S14 C9 101.2(12) . . ?
C4 S15 C8 102.9(11) . . ?
C3 S16 C7 99.6(10) . . ?
C6 S17 C10 96.2(8) . . ?
C2 C1 S12 124.2(15) . . ?
C2 C1 S13 120.4(15) . . ?
S12 C1 S13 115.4(11) . . ?
C1 C2 S10 121.5(15) . . ?
C1 C2 S11 121.9(15) . . ?
S10 C2 S11 116.6(10) . . ?
C4 C3 S16 129.5(16) . . ?
C4 C3 S10 114.2(15) . . ?
S16 C3 S10 116.2(12) . . ?
C3 C4 S11 118.4(16) . . ?
C3 C4 S15 126.2(16) . . ?
S11 C4 S15 115.3(12) . . ?
C6 C5 S14 124.8(17) . . ?
C6 C5 S12 116.1(16) . . ?
S14 C5 S12 119.0(13) . . ?
C5 C6 S17 122.8(17) . . ?
C5 C6 S13 116.1(16) . . ?
S17 C6 S13 120.5(13) . . ?
C8 C7 S16 111.1(16) . . ?
C7 C8 S15 114.6(17) . . ?
C10 C9 S14 119.6(19) . . ?
C9 C10 S17 117.7(14) . . ?
C112 N1 C100 113.4 . . ?
C112 N1 C108 104.9 . . ?
C100 N1 C108 108.9 . . ?
C112 N1 C104 110.9 . . ?
C100 N1 C104 109.6 . . ?
C108 N1 C104 108.9 . . ?
C101 C100 N1 113.9 . . ?
C100 C101 C102 108.7 . . ?
C101 C102 C103 112.4 . . ?
C105 C104 N1 114.0 . . ?
C104 C105 C106 109.6 . . ?
C107 C106 C105 131.8 . . ?
C109 C108 N1 113.5 . . ?
C108 C109 C110 109.1 . . ?
C111 C110 C109 133.4 . . ?
C113 C112 N1 114.6 . . ?
C112 C113 C114 109.0 . . ?
C113 C114 C115 109.3 . . ?
C212 N2 C200 113.4 . . ?
C212 N2 C204 104.9 . . ?
C200 N2 C204 108.9 . . ?
C212 N2 C208 110.9 . . ?
C200 N2 C208 109.6 . . ?
C204 N2 C208 108.9 . . ?
C201 C200 N2 113.9 . . ?
C202 C201 C200 111.0 . . ?
C201 C202 C203 144.0 . . ?
C205 C204 N2 113.5 . . ?
C204 C205 C206 109.1 . . ?
C207 C206 C205 140.2 . . ?
C209 C208 N2 114.0 . . ?
C208 C209 C210 109.6 . . ?
C211 C210 C209 131.7 . . ?
C213 C212 N2 114.6 . . ?
C212 C213 C214 109.0 . . ?
C215 C214 C213 135.6 . . ?
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 2.360(6) . ?
Mo1 S2 2.404(6) . ?
Mo1 S4 2.407(6) . ?
Mo1 Br1 2.609(3) . ?
Mo1 Se1 2.610(3) . ?
Mo1 Se3 2.611(3) . ?
Mo1 Br2 2.659(3) . ?
Mo1 Mo2 2.783(3) . ?
Mo1 Mo3 2.788(3) . ?
Mo2 S1 2.346(6) . ?
Mo2 S3 2.409(6) . ?
Mo2 S2 2.418(6) . ?
Mo2 Se1 2.602(3) . ?
Mo2 Se2 2.603(3) . ?
Mo2 Br3 2.626(3) . ?
Mo2 Br4 2.657(3) . ?
Mo2 Mo3 2.787(3) . ?
Mo3 S1 2.354(6) . ?
Mo3 S4 2.405(6) . ?
Mo3 S3 2.410(6) . ?
Mo3 Se2 2.615(3) . ?
Mo3 Se3 2.619(3) . ?
Mo3 Br5 2.623(3) . ?
Mo3 Br6 2.687(3) . ?
S2 Se1 2.178(6) . ?
S3 Se2 2.177(6) . ?
S4 Se3 2.174(6) . ?
S10 C2 1.720(19) . ?
S10 C3 1.74(2) . ?
S11 C4 1.69(2) . ?
S11 C2 1.722(19) . ?
S12 C1 1.72(2) . ?
S12 C5 1.76(2) . ?
S13 C1 1.74(2) . ?
S13 C6 1.75(2) . ?
S14 C5 1.72(2) . ?
S14 C9 1.80(3) . ?
S15 C4 1.76(2) . ?
S15 C8 1.83(2) . ?
S16 C3 1.73(2) . ?
S16 C7 1.86(2) . ?
S17 C6 1.73(2) . ?
S17 C10 1.793(12) . ?
C1 C2 1.39(2) . ?
C3 C4 1.41(3) . ?
C5 C6 1.38(3) . ?
C7 C8 1.50(3) . ?
C9 C10 1.48(3) . ?
N1 C112 1.5750 . ?
N1 C100 1.5778 . ?
N1 C108 1.5810 . ?
N1 C104 1.5819 . ?
C100 C101 1.4745 . ?
C101 C102 1.5379 . ?
C102 C103 1.5527 . ?
C104 C105 1.4681 . ?
C105 C106 1.5406 . ?
C106 C107 1.4842 . ?
C108 C109 1.4697 . ?
C109 C110 1.5414 . ?
C110 C111 1.4782 . ?
C112 C113 1.4656 . ?
C113 C114 1.5464 . ?
C114 C115 1.5640 . ?
N2 C212 1.5752 . ?
N2 C200 1.5782 . ?
N2 C204 1.5812 . ?
N2 C208 1.5820 . ?
C200 C201 1.4749 . ?
C201 C202 1.4086 . ?
C202 C203 1.5637 . ?
C204 C205 1.4701 . ?
C205 C206 1.5417 . ?
C206 C207 1.4558 . ?
C208 C209 1.4685 . ?
C209 C210 1.5408 . ?
C210 C211 1.5179 . ?
C212 C213 1.4661 . ?
C213 C214 1.5468 . ?
C214 C215 1.4830 . ?
