#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:46:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346678.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_4346678
loop_
_publ_author_name
'Zhang, Hong Li'
'Zhu, Guang Yuan'
'Wang, Gangyi'
'Meng, Miao'
'Liu, Chun Y.'
'Lei, Hao'
_publ_section_title
;
 Electronic Coupling in [Mo2]-Bridge-[Mo2] Systems with Twisted Bridges.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11314
_journal_page_last               11322
_journal_paper_doi               10.1021/acs.inorgchem.5b01923
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C106 H108 Mo4 N12 O16.5 S4'
_chemical_formula_weight         2326.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                101.421(5)
_cell_angle_beta                 98.685(5)
_cell_angle_gamma                98.148(5)
_cell_formula_units_Z            1
_cell_length_a                   11.3795(6)
_cell_length_b                   13.3623(8)
_cell_length_c                   18.6024(11)
_cell_measurement_reflns_used    5778
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      66.2684
_cell_measurement_theta_min      2.4635
_cell_volume                     2697.5(3)
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0633
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17554
_diffrn_reflns_theta_full        66.37
_diffrn_reflns_theta_max         66.37
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    5.004
_exptl_absorpt_correction_T_max  0.9437
_exptl_absorpt_correction_T_min  0.5919
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1178
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.634
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     652
_refine_ls_number_reflns         9117
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0685
_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)+(0.0753P)²+11.8615P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                6827
_reflns_number_total             9117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01923_si_001.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        ' C106 H108 Mo4 N12 O16.5 S4'
_cod_database_code               4346678
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 0.74742(5) 0.10203(4) 0.26468(3) 0.03523(18) Uani 1 1 d . . .
Mo2 Mo 0.66756(5) 0.21434(4) 0.21955(3) 0.03424(17) Uani 1 1 d . . .
N1 N 0.8884(5) 0.1093(4) 0.2010(3) 0.0355(13) Uani 1 1 d . . .
N2 N 0.7977(5) 0.2258(4) 0.1477(3) 0.0342(12) Uani 1 1 d . . .
N4 N 0.5271(5) 0.2067(4) 0.2836(3) 0.0349(13) Uani 1 1 d . . .
N3 N 0.6110(5) 0.0811(4) 0.3302(3) 0.0370(13) Uani 1 1 d . . .
N5 N 0.6439(5) -0.0245(4) 0.1747(3) 0.0353(13) Uani 1 1 d . . .
N6 N 0.5514(5) 0.1009(4) 0.1291(3) 0.0335(12) Uani 1 1 d . . .
S1 S 0.87783(17) 0.21582(14) 0.37665(9) 0.0408(4) Uani 1 1 d . . .
S2 S 0.76960(16) 0.37348(14) 0.30993(9) 0.0394(4) Uani 1 1 d . . .
C1 C 0.8802(6) 0.1665(5) 0.1505(4) 0.0355(15) Uani 1 1 d . . .
H1A H 0.9342 0.1645 0.1161 0.043 Uiso 1 1 calc R . .
C2 C 0.5647(7) 0.0020(6) 0.1254(4) 0.0392(16) Uani 1 1 d . . .
H2A H 0.5157 -0.0507 0.0862 0.047 Uiso 1 1 calc R . .
C3 C 0.5296(6) 0.1413(6) 0.3292(4) 0.0367(16) Uani 1 1 d . . .
H3A H 0.4720 0.1383 0.3611 0.044 Uiso 1 1 calc R . .
C4 C 0.8583(7) 0.3388(6) 0.3778(4) 0.0419(17) Uani 1 1 d . . .
C5 C 0.9277(7) 0.4222(6) 0.4417(4) 0.0402(16) Uani 1 1 d . . .
C6 C 1.0540(7) 0.4391(6) 0.4521(4) 0.0453(18) Uani 1 1 d . . .
H6A H 1.0910 0.3961 0.4186 0.054 Uiso 1 1 calc R . .
C10 C 0.8723(7) 0.4847(6) 0.4912(4) 0.0436(17) Uani 1 1 d . . .
C11 C 0.9786(6) 0.0462(5) 0.2028(4) 0.0357(15) Uani 1 1 d . . .
C12 C 1.0562(7) 0.0502(6) 0.2694(4) 0.0433(17) Uani 1 1 d . . .
H12A H 1.0481 0.0960 0.3138 0.052 Uiso 1 1 calc R . .
C13 C 1.1441(7) -0.0107(6) 0.2726(4) 0.0464(18) Uani 1 1 d . . .
H13A H 1.1962 -0.0065 0.3185 0.056 Uiso 1 1 calc R . .
C14 C 1.1561(7) -0.0783(6) 0.2083(4) 0.0416(17) Uani 1 1 d . . .
C15 C 1.0766(7) -0.0859(6) 0.1422(4) 0.0446(18) Uani 1 1 d . . .
H15A H 1.0824 -0.1343 0.0986 0.054 Uiso 1 1 calc R . .
C16 C 0.9900(7) -0.0245(6) 0.1390(4) 0.0421(17) Uani 1 1 d . . .
H16A H 0.9373 -0.0301 0.0931 0.051 Uiso 1 1 calc R . .
O1 O 1.2426(5) -0.1406(4) 0.2041(3) 0.0505(13) Uani 1 1 d . . .
C17 C 1.3280(9) -0.1327(8) 0.2697(5) 0.062(2) Uani 1 1 d . . .
H17A H 1.3839 -0.1809 0.2593 0.093 Uiso 1 1 calc R . .
H17B H 1.2858 -0.1502 0.3090 0.093 Uiso 1 1 calc R . .
H17C H 1.3734 -0.0616 0.2863 0.093 Uiso 1 1 calc R . .
C21 C 0.7888(6) 0.2826(6) 0.0905(4) 0.0368(15) Uani 1 1 d . . .
C22 C 0.7727(7) 0.3848(6) 0.1074(4) 0.0408(16) Uani 1 1 d . . .
H22A H 0.7710 0.4171 0.1574 0.049 Uiso 1 1 calc R . .
C23 C 0.7590(7) 0.4407(6) 0.0520(4) 0.0462(18) Uani 1 1 d . . .
H23A H 0.7464 0.5104 0.0641 0.055 Uiso 1 1 calc R . .
C24 C 0.7637(7) 0.3945(6) -0.0210(4) 0.0453(18) Uani 1 1 d . . .
C25 C 0.7793(7) 0.2937(6) -0.0388(4) 0.0422(17) Uani 1 1 d . . .
H25A H 0.7830 0.2623 -0.0887 0.051 Uiso 1 1 calc R . .
C26 C 0.7897(7) 0.2373(6) 0.0162(4) 0.0421(17) Uani 1 1 d . . .
H26A H 0.7975 0.1665 0.0031 0.051 Uiso 1 1 calc R . .
O2 O 0.7494(5) 0.4557(4) -0.0724(3) 0.0537(14) Uani 1 1 d . . .
C27 C 0.7845(9) 0.4207(8) -0.1427(5) 0.066(2) Uani 1 1 d . . .
H27A H 0.7704 0.4700 -0.1743 0.098 Uiso 1 1 calc R . .
H27B H 0.7366 0.3523 -0.1675 0.098 Uiso 1 1 calc R . .
H27C H 0.8704 0.4158 -0.1344 0.098 Uiso 1 1 calc R . .
C31 C 0.4335(7) 0.2676(5) 0.2833(3) 0.0368(16) Uani 1 1 d . . .
C32 C 0.3148(7) 0.2255(6) 0.2490(4) 0.0472(18) Uani 1 1 d . . .
H32A H 0.2942 0.1536 0.2262 0.057 Uiso 1 1 calc R . .
C33 C 0.2271(7) 0.2854(6) 0.2476(4) 0.0468(18) Uani 1 1 d . . .
H33A H 0.1470 0.2545 0.2230 0.056 Uiso 1 1 calc R . .
C34 C 0.2520(7) 0.3888(6) 0.2807(4) 0.0420(17) Uani 1 1 d . . .
C35 C 0.3710(8) 0.4323(7) 0.3166(5) 0.052(2) Uani 1 1 d . . .
H35A H 0.3904 0.5038 0.3408 0.063 Uiso 1 1 calc R . .
C36 C 0.4592(7) 0.3728(6) 0.3171(4) 0.0480(19) Uani 1 1 d . . .
H36A H 0.5395 0.4039 0.3410 0.058 Uiso 1 1 calc R . .
O3 O 0.1703(5) 0.4550(4) 0.2826(3) 0.0483(13) Uani 1 1 d . . .
C37 C 0.0497(7) 0.4122(7) 0.2436(5) 0.058(2) Uani 1 1 d . . .
H37A H -0.0004 0.4662 0.2485 0.087 Uiso 1 1 calc R . .
H37B H 0.0162 0.3553 0.2648 0.087 Uiso 1 1 calc R . .
H37C H 0.0508 0.3857 0.1907 0.087 Uiso 1 1 calc R . .
C41 C 0.6235(6) 0.0240(6) 0.3874(4) 0.0393(16) Uani 1 1 d . . .
C42 C 0.6299(8) -0.0797(6) 0.3702(4) 0.0499(19) Uani 1 1 d . . .
H42A H 0.6209 -0.1141 0.3193 0.060 Uiso 1 1 calc R . .
C43 C 0.6494(8) -0.1360(6) 0.4252(4) 0.051(2) Uani 1 1 d . . .
H43A H 0.6534 -0.2077 0.4118 0.061 Uiso 1 1 calc R . .
C44 C 0.6629(7) -0.0866(6) 0.4992(4) 0.0464(18) Uani 1 1 d . . .
C45 C 0.6566(8) 0.0179(7) 0.5180(4) 0.052(2) Uani 1 1 d . . .
H45A H 0.6654 0.0520 0.5689 0.062 Uiso 1 1 calc R . .
C46 C 0.6374(7) 0.0730(6) 0.4628(4) 0.0471(18) Uani 1 1 d . . .
H46A H 0.6336 0.1447 0.4763 0.057 Uiso 1 1 calc R . .
O4 O 0.6858(5) -0.1329(5) 0.5587(3) 0.0537(14) Uani 1 1 d . . .
C47 C 0.7014(10) -0.2370(8) 0.5420(5) 0.066(3) Uani 1 1 d . . .
H47A H 0.7172 -0.2611 0.5884 0.099 Uiso 1 1 calc R . .
H47B H 0.7699 -0.2425 0.5162 0.099 Uiso 1 1 calc R . .
H47C H 0.6280 -0.2798 0.5099 0.099 Uiso 1 1 calc R . .
C51 C 0.6414(7) -0.1317(5) 0.1718(4) 0.0400(17) Uani 1 1 d . . .
C52 C 0.7446(7) -0.1632(6) 0.2039(4) 0.0459(18) Uani 1 1 d . . .
H52A H 0.8169 -0.1138 0.2229 0.055 Uiso 1 1 calc R . .
C53 C 0.7432(8) -0.2654(6) 0.2086(5) 0.053(2) Uani 1 1 d . . .
H53A H 0.8138 -0.2859 0.2312 0.064 Uiso 1 1 calc R . .
C54 C 0.6374(8) -0.3382(6) 0.1800(4) 0.0467(18) Uani 1 1 d . . .
C55 C 0.5379(8) -0.3087(6) 0.1470(5) 0.0497(19) Uani 1 1 d . . .
H55A H 0.4670 -0.3589 0.1258 0.060 Uiso 1 1 calc R . .
C56 C 0.5382(7) -0.2056(6) 0.1436(4) 0.0448(17) Uani 1 1 d . . .
H56A H 0.4667 -0.1857 0.1218 0.054 Uiso 1 1 calc R . .
O5 O 0.6419(6) -0.4376(4) 0.1898(3) 0.0566(14) Uani 1 1 d . . .
C57 C 0.5339(9) -0.5099(7) 0.1646(6) 0.067(3) Uani 1 1 d . . .
H57A H 0.5472 -0.5773 0.1742 0.100 Uiso 1 1 calc R . .
H57B H 0.5080 -0.5168 0.1109 0.100 Uiso 1 1 calc R . .
H57C H 0.4713 -0.4860 0.1910 0.100 Uiso 1 1 calc R . .
C61 C 0.4468(7) 0.1221(6) 0.0897(4) 0.0423(17) Uani 1 1 d . . .
C62 C 0.4508(7) 0.2125(6) 0.0620(4) 0.0428(17) Uani 1 1 d . . .
H62A H 0.5268 0.2540 0.0638 0.051 Uiso 1 1 calc R . .
C63 C 0.3462(7) 0.2422(6) 0.0323(4) 0.0444(18) Uani 1 1 d . . .
H63A H 0.3510 0.3043 0.0144 0.053 Uiso 1 1 calc R . .
C64 C 0.2338(7) 0.1827(6) 0.0280(4) 0.0433(17) Uani 1 1 d . . .
C65 C 0.2295(7) 0.0902(6) 0.0520(4) 0.0467(18) Uani 1 1 d . . .
H65A H 0.1539 0.0465 0.0471 0.056 Uiso 1 1 calc R . .
C66 C 0.3331(7) 0.0616(6) 0.0827(4) 0.0445(18) Uani 1 1 d . . .
H66A H 0.3277 -0.0012 0.0997 0.053 Uiso 1 1 calc R . .
O6 O 0.1254(5) 0.2083(4) 0.0039(3) 0.0504(13) Uani 1 1 d . . .
C67 C 0.1280(8) 0.3027(7) -0.0211(6) 0.061(2) Uani 1 1 d . . .
H67A H 0.0452 0.3126 -0.0369 0.092 Uiso 1 1 calc R . .
H67B H 0.1707 0.2994 -0.0632 0.092 Uiso 1 1 calc R . .
H67C H 0.1699 0.3609 0.0198 0.092 Uiso 1 1 calc R . .
C100 C 0.7368(8) 0.4693(8) 0.4852(5) 0.064(3) Uani 1 1 d . . .
H10A H 0.7161 0.5206 0.5245 0.096 Uiso 1 1 calc R . .
H10B H 0.7069 0.3993 0.4908 0.096 Uiso 1 1 calc R . .
H10C H 0.6994 0.4779 0.4362 0.096 Uiso 1 1 calc R . .
C1S C 1.0750(17) -0.2808(16) 0.3268(12) 0.067(5) Uani 0.50 1 d PD A 1
H1SA H 1.1463 -0.3140 0.3311 0.101 Uiso 0.50 1 calc PR A 1
H1SB H 1.1005 -0.2058 0.3333 0.101 Uiso 0.50 1 calc PR A 1
H1SC H 1.0243 -0.3092 0.2774 0.101 Uiso 0.50 1 calc PR A 1
C2S C 1.002(3) -0.301(3) 0.3873(16) 0.119(10) Uiso 0.50 1 d PD A 1
H2SA H 0.9862 -0.3774 0.3830 0.143 Uiso 0.50 1 calc PR A 1
H2SB H 1.0551 -0.2702 0.4364 0.143 Uiso 0.50 1 calc PR A 1
O1S O 0.8919(16) -0.2661(19) 0.3882(10) 0.122(7) Uani 0.50 1 d PD A 1
C3S C 1.082(4) -0.279(5) 0.383(3) 0.23(3) Uiso 0.50 1 d PD B 2
H3SA H 1.0246 -0.2670 0.3414 0.342 Uiso 0.50 1 calc PR B 2
H3SB H 1.1149 -0.2129 0.4183 0.342 Uiso 0.50 1 calc PR B 2
H3SC H 1.0397 -0.3272 0.4076 0.342 Uiso 0.50 1 calc PR B 2
C4S C 1.182(3) -0.324(3) 0.353(2) 0.155(14) Uiso 0.50 1 d PD B 2
H4SA H 1.1569 -0.4004 0.3416 0.187 Uiso 0.50 1 calc PR B 2
H4SB H 1.1843 -0.3050 0.3040 0.187 Uiso 0.50 1 calc PR B 2
O2S O 1.302(3) -0.302(3) 0.392(2) 0.210(13) Uiso 0.50 1 d PD B 2
O6S O 0.668(2) -0.3829(18) 0.3590(13) 0.272(10) Uiso 1 1 d . C 3
C5S C 1.0004(12) 0.0123(12) 0.4617(8) 0.102(4) Uani 1 1 d . . .
O3S O 0.9119(14) -0.0390(16) 0.4079(9) 0.037(4) Uani 0.25 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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
Mo2 Mo1 N3 92.24(16) . .
Mo2 Mo1 N1 93.02(15) . .
N3 Mo1 N1 174.5(2) . .
Mo2 Mo1 N5 92.39(15) . .
N3 Mo1 N5 90.2(2) . .
N1 Mo1 N5 88.1(2) . .
Mo2 Mo1 S1 99.21(5) . .
N3 Mo1 S1 88.18(16) . .
N1 Mo1 S1 92.48(16) . .
N5 Mo1 S1 168.34(16) . .
Mo1 Mo2 N4 92.74(15) . .
Mo1 Mo2 N2 91.74(15) . .
N4 Mo2 N2 174.9(2) . .
Mo1 Mo2 N6 93.49(15) . .
N4 Mo2 N6 89.3(2) . .
N2 Mo2 N6 87.9(2) . .
Mo1 Mo2 S2 100.99(5) . .
N4 Mo2 S2 88.26(15) . .
N2 Mo2 S2 93.32(15) . .
N6 Mo2 S2 165.42(16) . .
C1 N1 C11 118.9(6) . .
C1 N1 Mo1 116.8(5) . .
C11 N1 Mo1 123.7(4) . .
C1 N2 C21 118.3(6) . .
C1 N2 Mo2 117.7(4) . .
C21 N2 Mo2 123.4(5) . .
C3 N4 C31 117.6(6) . .
C3 N4 Mo2 116.7(5) . .
C31 N4 Mo2 125.7(4) . .
C3 N3 C41 118.9(6) . .
C3 N3 Mo1 117.7(4) . .
C41 N3 Mo1 121.5(5) . .
C2 N5 C51 118.0(6) . .
C2 N5 Mo1 115.9(5) . .
C51 N5 Mo1 125.3(4) . .
C2 N6 C61 119.3(6) . .
C2 N6 Mo2 116.0(4) . .
C61 N6 Mo2 122.2(4) . .
C4 S1 Mo1 108.3(3) . .
C4 S2 Mo2 107.4(3) . .
N2 C1 N1 120.1(6) . .
N5 C2 N6 122.1(6) . .
N3 C3 N4 120.4(6) . .
C5 C4 S2 118.0(6) . .
C5 C4 S1 117.9(5) . .
S2 C4 S1 124.0(5) . .
C6 C5 C10 118.8(7) . .
C6 C5 C4 118.2(7) . .
C10 C5 C4 123.0(7) . .
C10 C6 C5 123.3(7) 2_766 .
C6 C10 C5 117.9(7) 2_766 .
C6 C10 C100 120.1(7) 2_766 .
C5 C10 C100 122.0(7) . .
C12 C11 C16 117.8(7) . .
C12 C11 N1 120.7(6) . .
C16 C11 N1 121.5(6) . .
C13 C12 C11 121.7(7) . .
C12 C13 C14 119.6(7) . .
O1 C14 C13 124.8(7) . .
O1 C14 C15 115.9(6) . .
C13 C14 C15 119.3(7) . .
C16 C15 C14 121.0(7) . .
C15 C16 C11 120.5(7) . .
C14 O1 C17 117.7(6) . .
C22 C21 C26 117.9(6) . .
C22 C21 N2 119.7(6) . .
C26 C21 N2 122.3(6) . .
C21 C22 C23 120.9(7) . .
C24 C23 C22 119.8(7) . .
C25 C24 O2 123.8(7) . .
C25 C24 C23 120.2(7) . .
O2 C24 C23 116.0(7) . .
C24 C25 C26 119.8(7) . .
C25 C26 C21 121.4(7) . .
C24 O2 C27 116.8(7) . .
C32 C31 C36 117.5(7) . .
C32 C31 N4 122.0(6) . .
C36 C31 N4 120.5(6) . .
C33 C32 C31 121.3(7) . .
C32 C33 C34 121.4(7) . .
C33 C34 O3 125.7(7) . .
C33 C34 C35 118.1(7) . .
O3 C34 C35 116.2(7) . .
C36 C35 C34 120.5(8) . .
C35 C36 C31 121.2(7) . .
C34 O3 C37 116.5(6) . .
C42 C41 C46 117.9(7) . .
C42 C41 N3 120.7(6) . .
C46 C41 N3 121.2(7) . .
C41 C42 C43 122.0(7) . .
C44 C43 C42 119.4(8) . .
C43 C44 O4 124.9(8) . .
C43 C44 C45 119.7(7) . .
O4 C44 C45 115.4(7) . .
C46 C45 C44 120.3(7) . .
C45 C46 C41 120.6(8) . .
C44 O4 C47 117.0(6) . .
C56 C51 C52 118.2(7) . .
C56 C51 N5 122.8(7) . .
C52 C51 N5 118.7(7) . .
C53 C52 C51 120.9(7) . .
C52 C53 C54 119.6(8) . .
C55 C54 O5 124.2(8) . .
C55 C54 C53 119.8(7) . .
O5 C54 C53 116.0(7) . .
C54 C55 C56 120.7(8) . .
C51 C56 C55 120.7(8) . .
C54 O5 C57 116.2(7) . .
N6 C61 C66 122.4(6) . .
N6 C61 C62 120.1(7) . .
C66 C61 C62 117.2(7) . .
C63 C62 C61 120.9(7) . .
C62 C63 C64 121.0(7) . .
O6 C64 C63 125.5(7) . .
O6 C64 C65 116.2(7) . .
C63 C64 C65 118.3(7) . .
C66 C65 C64 120.7(7) . .
C65 C66 C61 121.8(7) . .
C64 O6 C67 117.0(6) . .
O1S C2S C1S 119(2) . .
O2S C4S C3S 123(3) . .
O3S C5S C5S 116.6(16) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.1067(8) .
Mo1 N3 2.135(6) .
Mo1 N1 2.135(6) .
Mo1 N5 2.183(5) .
Mo1 S1 2.4547(18) .
Mo2 N4 2.137(6) .
Mo2 N2 2.149(5) .
Mo2 N6 2.151(5) .
Mo2 S2 2.4477(18) .
N1 C1 1.325(8) .
N1 C11 1.419(9) .
N2 C1 1.314(9) .
N2 C21 1.423(8) .
N4 C3 1.333(9) .
N4 C31 1.430(9) .
N3 C3 1.310(9) .
N3 C41 1.429(9) .
N5 C2 1.322(9) .
N5 C51 1.419(9) .
N6 C2 1.341(9) .
N6 C61 1.396(10) .
S1 C4 1.686(8) .
S2 C4 1.676(8) .
C4 C5 1.490(10) .
C5 C6 1.400(11) .
C5 C10 1.401(10) .
C6 C10 1.385(10) 2_766
C10 C6 1.385(10) 2_766
C10 C100 1.511(11) .
C11 C12 1.396(10) .
C11 C16 1.398(10) .
C12 C13 1.378(11) .
C13 C14 1.386(11) .
C14 O1 1.377(9) .
C14 C15 1.388(10) .
C15 C16 1.370(11) .
O1 C17 1.418(10) .
C21 C22 1.384(10) .
C21 C26 1.397(10) .
C22 C23 1.390(10) .
C23 C24 1.390(11) .
C24 C25 1.365(11) .
C24 O2 1.382(9) .
C25 C26 1.387(10) .
O2 C27 1.435(10) .
C31 C32 1.390(11) .
C31 C36 1.391(10) .
C32 C33 1.365(11) .
C33 C34 1.367(11) .
C34 O3 1.371(9) .
C34 C35 1.403(11) .
C35 C36 1.366(12) .
O3 C37 1.431(10) .
C41 C42 1.374(11) .
C41 C46 1.401(10) .
C42 C43 1.395(10) .
C43 C44 1.379(11) .
C44 O4 1.379(8) .
C44 C45 1.386(12) .
C45 C46 1.385(10) .
O4 C47 1.406(11) .
C51 C56 1.381(11) .
C51 C52 1.393(11) .
C52 C53 1.384(11) .
C53 C54 1.396(12) .
C54 C55 1.351(12) .
C54 O5 1.383(9) .
C55 C56 1.391(11) .
O5 C57 1.404(11) .
C61 C66 1.398(10) .
C61 C62 1.401(10) .
C62 C63 1.380(11) .
C63 C64 1.389(11) .
C64 O6 1.362(9) .
C64 C65 1.392(10) .
C65 C66 1.368(11) .
O6 C67 1.426(10) .
C1S C2S 1.54(3) .
C2S O1S 1.41(3) .
C3S C4S 1.49(3) .
C4S O2S 1.41(3) .
C5S O3S 1.31(2) .
C5S C5S 1.52(2) 2_756
