#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:13:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180417 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/86/7208623.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_7208623
loop_
_publ_author_name
'Saito, Gunzi'
'Hosoda, Hidemasa'
'Yoshida, Yukihiro'
'Hagiwara, Jun'
'Nishimura, Kazukuni'
'Yamochi, Hideki'
'Otsuka, Akihiro'
'Hiramatsu, Takaaki'
'Shimazaki, Yuichi'
'Kirakci, Kaplan'
'Cordier, Stéphane'
'Perrin, Christiane'
_publ_section_title
;
 Synthesis and properties of charge-transfer solids with cluster units
 [Mo6X14]2− (X = Br, I)
;
_journal_issue                   37
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              19774
_journal_paper_doi               10.1039/c2jm33086e
_journal_volume                  22
_journal_year                    2012
_chemical_formula_moiety         '2(C12 H12 S4), I14 Mo6, 4(C7 H5 N1)'
_chemical_formula_sum            'C52 H44 I14 Mo6 N4 S8'
_chemical_formula_weight         3333.63
_chemical_name_common            (HMTTF)2Mo6I14(PhCN)4
_chemical_name_systematic
;
Molybdate(2-), dodeca-m-iododiiodohexa-, octahedro, salt with
4H-Cyclopenta-1,3-dithiole, 2-(5,6-dihydro-4H-cyclopenta-1,3-dithiol-
2-ylidene)-5,6-dihydro-, compd. with benzonitrile (1:2:4)
;
_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                116.91(3)
_cell_angle_beta                 108.16(2)
_cell_angle_gamma                95.13(3)
_cell_formula_units_Z            1
_cell_length_a                   11.130(3)
_cell_length_b                   14.652(8)
_cell_length_c                   14.653(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    'Room Tempereture'
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.0
_cell_volume                     1948.3(15)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      'Room Tempereture'
_diffrn_measured_fraction_theta_full 0.693
_diffrn_measured_fraction_theta_max 0.693
_diffrn_measurement_device_type  'Mac Science MXC^ξ^'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8937
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    6.733
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.841
_exptl_crystal_description       plate
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.780
_refine_diff_density_min         -4.890
_refine_diff_density_rms         0.551
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         6196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0953
_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)+(0.1724P)²+55.4082P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2509
_refine_ls_wR_factor_ref         0.2509
_reflns_number_gt                6196
_reflns_number_total             6196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2jm33086e.txt
_cod_data_source_block           hm-1
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1948(1)
_cod_database_code               7208623
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.1151(7) 0.7160(6) 0.7840(5) 0.0524(15) Uani 1 d . . .
S2 S 0.1389(7) 0.7954(6) 1.0128(5) 0.0546(16) Uani 1 d . . .
S3 S 0.1259(6) 0.4854(6) 0.7530(5) 0.0484(14) Uani 1 d . . .
S4 S 0.1430(7) 0.5632(5) 0.9812(5) 0.0488(14) Uani 1 d . . .
C1 C 0.174(3) 1.038(3) 0.949(2) 0.067(8) Uani 1 d . . .
H1A H 0.2586 1.0908 0.9764 0.080 Uiso 1 calc R . .
H1B H 0.1003 1.0701 0.9356 0.080 Uiso 1 calc R . .
C2 C 0.156(3) 0.939(3) 0.844(2) 0.062(8) Uani 1 d . . .
H2A H 0.0773 0.9283 0.7796 0.075 Uiso 1 calc R . .
H2B H 0.2351 0.9429 0.8255 0.075 Uiso 1 calc R . .
C3 C 0.177(3) 1.005(2) 1.033(2) 0.054(6) Uani 1 d . . .
H3A H 0.2659 1.0366 1.0954 0.065 Uiso 1 calc R . .
H3B H 0.1103 1.0282 1.0640 0.065 Uiso 1 calc R . .
C4 C 0.136(2) 0.851(2) 0.867(2) 0.053(6) Uani 1 d . . .
C5 C 0.147(2) 0.890(2) 0.9729(19) 0.045(5) Uani 1 d . . .
C6 C 0.127(2) 0.685(2) 0.8875(19) 0.047(6) Uani 1 d . . .
C7 C 0.128(2) 0.590(2) 0.8758(19) 0.042(5) Uani 1 d . . .
C8 C 0.146(2) 0.399(2) 0.806(2) 0.049(6) Uani 1 d . . .
C9 C 0.147(3) 0.437(2) 0.910(2) 0.056(7) Uani 1 d . . .
C10 C 0.163(3) 0.289(2) 0.754(2) 0.050(6) Uani 1 d . . .
H10A H 0.0898 0.2402 0.6795 0.061 Uiso 1 calc R . .
H10B H 0.2488 0.2891 0.7452 0.061 Uiso 1 calc R . .
C11 C 0.176(3) 0.355(2) 0.942(2) 0.065(8) Uani 1 d . . .
H11A H 0.1120 0.3398 0.9724 0.078 Uiso 1 calc R . .
H11B H 0.2669 0.3798 1.0001 0.078 Uiso 1 calc R . .
C12 C 0.160(3) 0.258(2) 0.836(2) 0.061(7) Uani 1 d . . .
H12A H 0.2328 0.2244 0.8505 0.073 Uiso 1 calc R . .
H12B H 0.0747 0.2045 0.8053 0.073 Uiso 1 calc R . .
Mo1 Mo 0.61161(15) 0.47246(13) 0.60583(13) 0.0264(4) Uani 1 d . . .
Mo2 Mo 0.51630(16) 0.37869(13) 0.38409(13) 0.0267(4) Uani 1 d . . .
Mo3 Mo 0.64892(15) 0.58520(13) 0.51071(13) 0.0261(4) Uani 1 d . . .
I1 I 0.77848(15) 0.43213(13) 0.76533(12) 0.0435(4) Uani 1 d . . .
I2 I 0.54466(17) 0.19834(12) 0.21131(13) 0.0479(4) Uani 1 d . . .
I3 I 0.87459(14) 0.70872(12) 0.52522(12) 0.0415(4) Uani 1 d . . .
I4 I 0.78739(13) 0.43456(11) 0.50132(11) 0.0340(3) Uani 1 d . . .
I5 I 0.24756(13) 0.31323(11) 0.25781(10) 0.0351(3) Uani 1 d . . .
I6 I 0.55243(13) 0.49122(11) 0.27977(10) 0.0347(3) Uani 1 d . . .
I7 I 0.52351(14) 0.74296(10) 0.52161(11) 0.0355(3) Uani 1 d . . .
C21 C 0.824(2) 0.044(2) 0.590(2) 0.054(6) Uani 1 d . . .
C22 C 0.829(3) -0.032(2) 0.493(3) 0.071(9) Uani 1 d . . .
H22 H 0.8365 -0.1038 0.4804 0.085 Uiso 1 calc R . .
C23 C 0.824(4) -0.005(3) 0.418(3) 0.070(8) Uani 1 d . . .
H23 H 0.8256 -0.0612 0.3468 0.084 Uiso 1 calc R . .
C24 C 0.817(4) 0.090(3) 0.426(3) 0.092(13) Uani 1 d . . .
H24 H 0.8187 0.1061 0.3673 0.111 Uiso 1 calc R . .
C25 C 0.805(3) 0.170(3) 0.532(3) 0.070(9) Uani 1 d . . .
H25 H 0.7912 0.2396 0.5420 0.084 Uiso 1 calc R . .
C26 C 0.814(3) 0.148(2) 0.612(3) 0.067(8) Uani 1 d . . .
H26 H 0.8136 0.2018 0.6851 0.081 Uiso 1 calc R . .
C27 C 0.830(4) 0.021(3) 0.678(3) 0.073(9) Uani 1 d . . .
N1 N 0.833(4) 0.003(3) 0.747(3) 0.110(12) Uani 1 d . . .
C31 C 0.477(3) 0.721(3) 0.109(4) 0.085(12) Uani 1 d . . .
H31 H 0.4691 0.6432 0.0676 0.102 Uiso 0.41(5) calc PR A 2
C32 C 0.478(2) 0.768(3) 0.212(3) 0.061(8) Uani 1 d . . .
H32 H 0.4766 0.7272 0.2508 0.074 Uiso 1 calc R . .
C33 C 0.480(4) 0.874(4) 0.263(3) 0.085(10) Uani 1 d . . .
H33 H 0.4758 0.9075 0.3380 0.103 Uiso 0.59(5) calc PR A 1
C34 C 0.487(4) 0.933(3) 0.219(5) 0.13(2) Uani 1 d . . .
H34 H 0.4924 1.0107 0.2595 0.155 Uiso 1 calc R . .
C35 C 0.487(5) 0.883(4) 0.111(5) 0.105(15) Uani 1 d . . .
H35 H 0.4859 0.9229 0.0708 0.126 Uiso 1 calc R . .
C36 C 0.488(4) 0.781(4) 0.062(3) 0.093(13) Uani 1 d . . .
H36 H 0.4975 0.7482 -0.0113 0.112 Uiso 1 calc R . .
N2 N 0.498(12) 0.540(7) 0.017(9) 0.16(4) Uiso 0.59(5) d P . 1
C37 C 0.487(9) 0.624(8) 0.052(7) 0.11(3) Uiso 0.59(5) d P A 1
N3 N 0.515(9) 0.975(7) 0.452(7) 0.10(3) Uiso 0.41(5) d P . 2
C38 C 0.480(8) 0.926(6) 0.368(7) 0.06(2) Uiso 0.41(5) d P A 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'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C4 S1 C6 95.7(13) . .
C5 S2 C6 97.3(12) . .
C7 S3 C8 94.0(11) . .
C9 S4 C7 95.6(12) . .
C3 C1 C2 107(3) . .
C3 C1 H1A 110.4 . .
C2 C1 H1A 110.4 . .
C3 C1 H1B 110.4 . .
C2 C1 H1B 110.4 . .
H1A C1 H1B 108.6 . .
C4 C2 C1 105(2) . .
C4 C2 H2A 110.8 . .
C1 C2 H2A 110.8 . .
C4 C2 H2B 110.8 . .
C1 C2 H2B 110.8 . .
H2A C2 H2B 108.9 . .
C5 C3 C1 106(2) . .
C5 C3 H3A 110.6 . .
C1 C3 H3A 110.6 . .
C5 C3 H3B 110.6 . .
C1 C3 H3B 110.6 . .
H3A C3 H3B 108.7 . .
C5 C4 C2 111(3) . .
C5 C4 S1 119(2) . .
C2 C4 S1 130(2) . .
C4 C5 C3 112(2) . .
C4 C5 S2 115(2) . .
C3 C5 S2 133.4(19) . .
C7 C6 S1 124.5(19) . .
C7 C6 S2 122.7(17) . .
S1 C6 S2 112.8(15) . .
C6 C7 S4 123.1(19) . .
C6 C7 S3 121.0(17) . .
S4 C7 S3 115.7(14) . .
C9 C8 C10 114(2) . .
C9 C8 S3 116(2) . .
C10 C8 S3 130.1(19) . .
C8 C9 C11 107(3) . .
C8 C9 S4 119(2) . .
C11 C9 S4 133(2) . .
C12 C10 C8 102(2) . .
C12 C10 H10A 111.3 . .
C8 C10 H10A 111.3 . .
C12 C10 H10B 111.3 . .
C8 C10 H10B 111.3 . .
H10A C10 H10B 109.2 . .
C9 C11 C12 104(2) . .
C9 C11 H11A 110.9 . .
C12 C11 H11A 110.9 . .
C9 C11 H11B 110.9 . .
C12 C11 H11B 110.9 . .
H11A C11 H11B 108.9 . .
C10 C12 C11 109(2) . .
C10 C12 H12A 109.8 . .
C11 C12 H12A 109.8 . .
C10 C12 H12B 109.8 . .
C11 C12 H12B 109.8 . .
H12A C12 H12B 108.3 . .
Mo2 Mo1 Mo3 60.21(7) . .
Mo2 Mo1 Mo2 90.22(7) . 2_666
Mo3 Mo1 Mo2 60.26(6) . 2_666
Mo2 Mo1 Mo3 60.36(6) . 2_666
Mo3 Mo1 Mo3 90.43(7) . 2_666
Mo2 Mo1 Mo3 59.93(7) 2_666 2_666
Mo2 Mo1 I6 121.65(7) . 2_666
Mo3 Mo1 I6 121.61(8) . 2_666
Mo2 Mo1 I6 61.36(6) 2_666 2_666
Mo3 Mo1 I6 61.30(6) 2_666 2_666
Mo2 Mo1 I4 61.43(6) . .
Mo3 Mo1 I4 61.13(6) . .
Mo2 Mo1 I4 121.38(7) 2_666 .
Mo3 Mo1 I4 121.78(7) 2_666 .
I6 Mo1 I4 176.42(7) 2_666 .
Mo2 Mo1 I7 61.31(7) . 2_666
Mo3 Mo1 I7 121.52(8) . 2_666
Mo2 Mo1 I7 120.81(8) 2_666 2_666
Mo3 Mo1 I7 60.89(7) 2_666 2_666
I6 Mo1 I7 89.57(7) 2_666 2_666
I4 Mo1 I7 90.65(7) . 2_666
Mo2 Mo1 I5 121.29(8) . 2_666
Mo3 Mo1 I5 61.09(6) . 2_666
Mo2 Mo1 I5 60.95(7) 2_666 2_666
Mo3 Mo1 I5 120.87(8) 2_666 2_666
I6 Mo1 I5 89.62(7) 2_666 2_666
I4 Mo1 I5 90.00(7) . 2_666
I7 Mo1 I5 177.22(7) 2_666 2_666
Mo2 Mo1 I1 135.05(8) . .
Mo3 Mo1 I1 134.75(8) . .
Mo2 Mo1 I1 134.72(8) 2_666 .
Mo3 Mo1 I1 134.82(7) 2_666 .
I6 Mo1 I1 88.01(6) 2_666 .
I4 Mo1 I1 88.42(6) . .
I7 Mo1 I1 88.78(8) 2_666 .
I5 Mo1 I1 88.54(7) 2_666 .
Mo1 Mo2 Mo3 60.06(7) . .
Mo1 Mo2 Mo1 89.78(7) . 2_666
Mo3 Mo2 Mo1 60.06(7) . 2_666
Mo1 Mo2 Mo3 60.12(6) . 2_666
Mo3 Mo2 Mo3 90.21(7) . 2_666
Mo1 Mo2 Mo3 59.76(6) 2_666 2_666
Mo1 Mo2 I5 121.21(7) . .
Mo3 Mo2 I5 121.51(8) . .
Mo1 Mo2 I5 61.46(7) 2_666 .
Mo3 Mo2 I5 61.11(6) 2_666 .
Mo1 Mo2 I7 61.47(6) . 2_666
Mo3 Mo2 I7 121.53(7) . 2_666
Mo1 Mo2 I7 120.62(7) 2_666 2_666
Mo3 Mo2 I7 60.87(6) 2_666 2_666
I5 Mo2 I7 89.24(7) . 2_666
Mo1 Mo2 I6 121.25(8) . .
Mo3 Mo2 I6 61.20(6) . .
Mo1 Mo2 I6 60.94(6) 2_666 .
Mo3 Mo2 I6 120.68(7) 2_666 .
I5 Mo2 I6 89.67(6) . .
I7 Mo2 I6 177.19(7) 2_666 .
Mo1 Mo2 I4 61.40(6) . .
Mo3 Mo2 I4 61.07(7) . .
Mo1 Mo2 I4 121.12(8) 2_666 .
Mo3 Mo2 I4 121.52(7) 2_666 .
I5 Mo2 I4 176.82(8) . .
I7 Mo2 I4 90.72(6) 2_666 .
I6 Mo2 I4 90.23(6) . .
Mo1 Mo2 I2 134.66(8) . .
Mo3 Mo2 I2 133.99(8) . .
Mo1 Mo2 I2 135.55(8) 2_666 .
Mo3 Mo2 I2 135.79(8) 2_666 .
I5 Mo2 I2 89.24(8) . .
I7 Mo2 I2 88.97(7) 2_666 .
I6 Mo2 I2 88.42(7) . .
I4 Mo2 I2 87.58(8) . .
Mo1 Mo3 Mo2 59.73(7) . .
Mo1 Mo3 Mo1 89.57(7) . 2_666
Mo2 Mo3 Mo1 60.01(7) . 2_666
Mo1 Mo3 Mo2 59.98(6) . 2_666
Mo2 Mo3 Mo2 89.79(7) . 2_666
Mo1 Mo3 Mo2 59.52(6) 2_666 2_666
Mo1 Mo3 I7 121.20(7) . .
Mo2 Mo3 I7 121.41(8) . .
Mo1 Mo3 I7 61.41(7) 2_666 .
Mo2 Mo3 I7 61.23(6) 2_666 .
Mo1 Mo3 I4 61.41(6) . .
Mo2 Mo3 I4 61.38(7) . .
Mo1 Mo3 I4 121.39(8) 2_666 .
Mo2 Mo3 I4 121.38(7) 2_666 .
I7 Mo3 I4 176.70(7) . .
Mo1 Mo3 I5 61.50(7) . 2_666
Mo2 Mo3 I5 121.23(8) . 2_666
Mo1 Mo3 I5 120.52(7) 2_666 2_666
Mo2 Mo3 I5 61.00(6) 2_666 2_666
I7 Mo3 I5 89.38(7) . 2_666
I4 Mo3 I5 90.39(7) . 2_666
Mo1 Mo3 I6 121.00(8) . .
Mo2 Mo3 I6 61.26(6) . .
Mo1 Mo3 I6 60.95(6) 2_666 .
Mo2 Mo3 I6 120.46(7) 2_666 .
I7 Mo3 I6 89.66(7) . .
I4 Mo3 I6 90.44(7) . .
I5 Mo3 I6 177.42(7) 2_666 .
Mo1 Mo3 I3 134.42(8) . .
Mo2 Mo3 I3 133.85(8) . .
Mo1 Mo3 I3 135.99(7) 2_666 .
Mo2 Mo3 I3 136.35(8) 2_666 .
I7 Mo3 I3 89.77(7) . .
I4 Mo3 I3 86.94(7) . .
I5 Mo3 I3 89.03(7) 2_666 .
I6 Mo3 I3 88.57(7) . .
Mo3 I4 Mo1 57.47(5) . .
Mo3 I4 Mo2 57.55(6) . .
Mo1 I4 Mo2 57.17(6) . .
Mo2 I5 Mo3 57.89(6) . 2_666
Mo2 I5 Mo1 57.59(6) . 2_666
Mo3 I5 Mo1 57.41(6) 2_666 2_666
Mo1 I6 Mo3 57.75(5) 2_666 .
Mo1 I6 Mo2 57.70(5) 2_666 .
Mo3 I6 Mo2 57.54(6) . .
Mo3 I7 Mo2 57.90(6) . 2_666
Mo3 I7 Mo1 57.70(6) . 2_666
Mo2 I7 Mo1 57.22(6) 2_666 2_666
C22 C21 C26 124(3) . .
C22 C21 C27 120(3) . .
C26 C21 C27 116(3) . .
C23 C22 C21 116(3) . .
C23 C22 H22 121.8 . .
C21 C22 H22 121.8 . .
C22 C23 C24 127(3) . .
C22 C23 H23 116.4 . .
C24 C23 H23 116.4 . .
C23 C24 C25 115(3) . .
C23 C24 H24 122.7 . .
C25 C24 H24 122.7 . .
C26 C25 C24 120(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C21 117(3) . .
C25 C26 H26 121.6 . .
C21 C26 H26 121.6 . .
N1 C27 C21 179(4) . .
C37 C31 C32 127(6) . .
C37 C31 C36 114(6) . .
C32 C31 C36 119(3) . .
C37 C31 H31 11.0 . .
C32 C31 H31 120.5 . .
C36 C31 H31 120.5 . .
C31 C32 C33 119(3) . .
C31 C32 H32 120.6 . .
C33 C32 H32 120.6 . .
C34 C33 C38 115(5) . .
C34 C33 C32 124(4) . .
C38 C33 C32 121(5) . .
C34 C33 H33 118.2 . .
C38 C33 H33 3.9 . .
C32 C33 H33 118.2 . .
C33 C34 C35 117(4) . .
C33 C34 H34 121.6 . .
C35 C34 H34 121.6 . .
C36 C35 C34 120(4) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 C31 121(4) . .
C35 C36 H36 119.3 . .
C31 C36 H36 119.3 . .
N2 N2 C37 177(10) 2_665 .
N2 C37 C31 170(10) . .
C38 N3 N3 147(10) . 2_676
N3 C38 C33 159(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C4 1.73(3) .
S1 C6 1.74(2) .
S2 C5 1.73(3) .
S2 C6 1.77(3) .
S3 C7 1.75(3) .
S3 C8 1.75(3) .
S4 C9 1.68(3) .
S4 C7 1.72(2) .
C1 C3 1.50(4) .
C1 C2 1.50(4) .
C1 H1A 1.0000 .
C1 H1B 1.0000 .
C2 C4 1.49(4) .
C2 H2A 1.0000 .
C2 H2B 1.0000 .
C3 C5 1.45(4) .
C3 H3A 1.0000 .
C3 H3B 1.0000 .
C4 C5 1.35(3) .
C6 C7 1.33(4) .
C8 C9 1.37(4) .
C8 C10 1.50(4) .
C9 C11 1.50(4) .
C10 C12 1.47(4) .
C10 H10A 1.0000 .
C10 H10B 1.0000 .
C11 C12 1.51(4) .
C11 H11A 1.0000 .
C11 H11B 1.0000 .
C12 H12A 1.0000 .
C12 H12B 1.0000 .
Mo1 Mo2 2.668(2) .
Mo1 Mo3 2.677(2) .
Mo1 Mo2 2.683(3) 2_666
Mo1 Mo3 2.685(2) 2_666
Mo1 I6 2.775(2) 2_666
Mo1 I4 2.788(2) .
Mo1 I7 2.788(3) 2_666
Mo1 I5 2.792(3) 2_666
Mo1 I1 2.829(2) .
Mo2 Mo3 2.681(3) .
Mo2 Mo1 2.683(3) 2_666
Mo2 Mo3 2.691(2) 2_666
Mo2 I5 2.778(2) .
Mo2 I7 2.784(2) 2_666
Mo2 I6 2.786(2) .
Mo2 I4 2.789(2) .
Mo2 I2 2.843(3) .
Mo3 Mo1 2.685(2) 2_666
Mo3 Mo2 2.691(2) 2_666
Mo3 I7 2.775(2) .
Mo3 I4 2.781(2) .
Mo3 I5 2.781(2) 2_666
Mo3 I6 2.784(2) .
Mo3 I3 2.852(2) .
I5 Mo3 2.781(2) 2_666
I5 Mo1 2.792(3) 2_666
I6 Mo1 2.775(2) 2_666
I7 Mo2 2.784(2) 2_666
I7 Mo1 2.788(3) 2_666
C21 C22 1.38(4) .
C21 C26 1.42(4) .
C21 C27 1.46(4) .
C22 C23 1.31(4) .
C22 H22 1.0000 .
C23 C24 1.36(5) .
C23 H23 1.0000 .
C24 C25 1.52(5) .
C24 H24 1.0000 .
C25 C26 1.33(4) .
C25 H25 1.0000 .
C26 H26 1.0000 .
C27 N1 1.15(4) .
C31 C37 1.32(10) .
C31 C32 1.34(5) .
C31 C36 1.36(6) .
C31 H31 1.0000 .
C32 C33 1.38(5) .
C32 H32 1.0000 .
C33 C34 1.31(6) .
C33 C38 1.37(9) .
C33 H33 1.0000 .
C34 C35 1.41(7) .
C34 H34 1.0000 .
C35 C36 1.33(6) .
C35 H35 1.0000 .
C36 H36 1.0000 .
N2 N2 1.05(18) 2_665
N2 C37 1.14(11) .
N3 C38 1.02(10) .
N3 N3 1.41(17) 2_676
