#------------------------------------------------------------------------------
#$Date: 2019-11-23 02:46:07 +0200 (Sat, 23 Nov 2019) $
#$Revision: 231917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/66/4346677.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_4346677
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            'C104 H98 Cl4 Mo4 N14 O14'
_chemical_formula_weight         2293.53
_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                104.774(4)
_cell_angle_beta                 101.173(3)
_cell_angle_gamma                101.683(4)
_cell_formula_units_Z            1
_cell_length_a                   11.3767(4)
_cell_length_b                   13.8414(7)
_cell_length_c                   18.9787(7)
_cell_measurement_reflns_used    7445
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.8340
_cell_measurement_theta_min      4.0810
_cell_volume                     2733.2(2)
_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      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0560
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16453
_diffrn_reflns_theta_full        62.69
_diffrn_reflns_theta_max         62.69
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    5.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;100
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1186
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.644
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0641
_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)+(0.0750P)²+13.7902P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                6679
_reflns_number_total             8587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01923_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      p-1
_cod_original_formula_sum        'C104 H98 Cl4 Mo4 N14 O14 '
_cod_database_code               4346677
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 0.81323(5) 0.78872(4) 0.77714(3) 0.03995(18) Uani 1 1 d . A 1
Mo2 Mo 0.74180(5) 0.89552(4) 0.73367(3) 0.04089(19) Uani 1 1 d . A 1
N1 N 0.6851(5) 0.7791(4) 0.8461(3) 0.0412(13) Uani 1 1 d . A 1
N2 N 0.6015(5) 0.8916(4) 0.7954(3) 0.0404(13) Uani 1 1 d . A 1
N3 N 0.9476(5) 0.9081(4) 0.8687(3) 0.0401(12) Uani 1 1 d . A 1
N4 N 0.8648(5) 1.0267(4) 0.8256(3) 0.0416(13) Uani 1 1 d . A 1
N5 N 0.9491(5) 0.7876(5) 0.7128(3) 0.0426(13) Uani 1 1 d . A 1
N6 N 0.8739(5) 0.9078(5) 0.6674(3) 0.0450(14) Uani 1 1 d . A 1
N7 N 0.6947(4) 0.6589(4) 0.6872(3) 0.0330(11) Uani 1 1 d . A 1
H7A H 0.6938 0.5966 0.6871 0.040 Uiso 1 1 calc R A 1
O7 O 0.6193(5) 0.7711(5) 0.6377(3) 0.0615(14) Uani 1 1 d . A 1
C1 C 0.6067(6) 0.8370(5) 0.8420(4) 0.0420(15) Uani 1 1 d . A 1
H1A H 0.5534 0.8388 0.8735 0.050 Uiso 1 1 calc R A 1
C2 C 0.9481(6) 1.0046(5) 0.8742(4) 0.0429(16) Uani 1 1 d . A 1
H2A H 1.0075 1.0581 0.9125 0.051 Uiso 1 1 calc R A 1
C3 C 0.9511(6) 0.8479(6) 0.6700(4) 0.0478(17) Uani 1 1 d . A 1
H3A H 1.0079 0.8490 0.6408 0.057 Uiso 1 1 calc R A 1
C4 C 0.6261(7) 0.6765(6) 0.6343(4) 0.0483(17) Uani 1 1 d . A 1
C5 C 0.5593(7) 0.5872(7) 0.5643(4) 0.060(2) Uani 1 1 d . A 1
C6 C 0.6305(8) 0.5304(8) 0.5258(5) 0.071(3) Uani 1 1 d . . 1
C7 C 0.4295(8) 0.5575(7) 0.5387(5) 0.066(2) Uani 1 1 d . . 1
C8 C 0.3483(14) 0.6010(12) 0.5785(9) 0.049(3) Uiso 0.50 1 d P B 1
H8A H 0.3847 0.6564 0.6224 0.059 Uiso 0.50 1 calc PR B 1
C9 C 0.2221(15) 0.5677(14) 0.5573(9) 0.060(4) Uani 0.50 1 d P B 1
H9A H 0.1755 0.6022 0.5848 0.072 Uiso 0.50 1 calc PR B 1
C10 C 0.1642(16) 0.4833(14) 0.4953(10) 0.062(4) Uani 0.50 1 d P B 1
H10A H 0.0779 0.4625 0.4790 0.074 Uiso 0.50 1 calc PR B 1
C18 C 0.2339(15) 0.4287(13) 0.4567(9) 0.056(4) Uani 0.50 1 d P . 1
H18A H 0.1946 0.3657 0.4195 0.067 Uiso 0.50 1 calc PR . 1
C11 C 0.6879(6) 0.7236(5) 0.8988(4) 0.0419(15) Uani 1 1 d . A 1
C12 C 0.6842(7) 0.7663(6) 0.9729(4) 0.0454(16) Uani 1 1 d . A 1
H12A H 0.6791 0.8343 0.9889 0.054 Uiso 1 1 calc R A 1
C13 C 0.6880(7) 0.7099(6) 1.0230(4) 0.0479(17) Uani 1 1 d . A 1
H13A H 0.6838 0.7396 1.0719 0.057 Uiso 1 1 calc R A 1
C14 C 0.6980(7) 0.6100(6) 1.0010(4) 0.0499(18) Uani 1 1 d . A 1
C15 C 0.7051(7) 0.5669(6) 0.9281(5) 0.0534(19) Uani 1 1 d . A 1
H15A H 0.7130 0.4996 0.9132 0.064 Uiso 1 1 calc R A 1
C16 C 0.7005(7) 0.6225(6) 0.8776(4) 0.0500(18) Uani 1 1 d . A 1
H16A H 0.7059 0.5927 0.8289 0.060 Uiso 1 1 calc R A 1
O1 O 0.7031(6) 0.5479(5) 1.0471(3) 0.0672(16) Uani 1 1 d . A 1
C17 C 0.6715(12) 0.5804(9) 1.1158(6) 0.089(3) Uani 1 1 d . A 1
H17A H 0.6790 0.5309 1.1426 0.133 Uiso 1 1 calc R A 1
H17B H 0.5874 0.5857 1.1059 0.133 Uiso 1 1 calc R A 1
H17C H 0.7264 0.6468 1.1457 0.133 Uiso 1 1 calc R A 1
C21 C 0.5178(6) 0.9541(5) 0.7943(4) 0.0381(14) Uani 1 1 d . A 1
C22 C 0.4438(7) 0.9522(6) 0.7269(4) 0.0480(17) Uani 1 1 d . A 1
H22A H 0.4496 0.9089 0.6821 0.058 Uiso 1 1 calc R A 1
C23 C 0.3606(7) 1.0134(6) 0.7242(4) 0.0532(19) Uani 1 1 d . A 1
H23A H 0.3106 1.0106 0.6783 0.064 Uiso 1 1 calc R A 1
C24 C 0.3541(6) 1.0784(6) 0.7913(4) 0.0481(17) Uani 1 1 d . A 1
C25 C 0.4306(7) 1.0838(6) 0.8590(4) 0.0495(17) Uani 1 1 d . A 1
H25A H 0.4268 1.1286 0.9038 0.059 Uiso 1 1 calc R A 1
C26 C 0.5129(6) 1.0228(6) 0.8606(4) 0.0457(16) Uani 1 1 d . A 1
H26A H 0.5652 1.0277 0.9064 0.055 Uiso 1 1 calc R A 1
O2 O 0.2743(5) 1.1407(5) 0.7971(3) 0.0665(16) Uani 1 1 d . A 1
C27 C 0.1825(10) 1.1290(9) 0.7311(6) 0.091(4) Uani 1 1 d . A 1
H27A H 0.1333 1.1768 0.7426 0.137 Uiso 1 1 calc R A 1
H27B H 0.1300 1.0594 0.7128 0.137 Uiso 1 1 calc R A 1
H27C H 0.2220 1.1429 0.6931 0.137 Uiso 1 1 calc R A 1
C31 C 1.0529(6) 0.8859(5) 0.9082(4) 0.0398(15) Uani 1 1 d . A 1
C32 C 1.1725(7) 0.9346(6) 0.9086(4) 0.0465(16) Uani 1 1 d . A 1
H32A H 1.1852 0.9903 0.8895 0.056 Uiso 1 1 calc R A 1
C33 C 1.2727(7) 0.9013(6) 0.9372(4) 0.0495(17) Uani 1 1 d . A 1
H33A H 1.3525 0.9351 0.9377 0.059 Uiso 1 1 calc R A 1
C34 C 1.2550(6) 0.8185(5) 0.9649(4) 0.0450(16) Uani 1 1 d . A 1
C35 C 1.1394(7) 0.7738(6) 0.9689(4) 0.0501(18) Uani 1 1 d . A 1
H35A H 1.1280 0.7212 0.9910 0.060 Uiso 1 1 calc R A 1
C36 C 1.0378(6) 0.8071(6) 0.9397(4) 0.0463(16) Uani 1 1 d . A 1
H36A H 0.9588 0.7752 0.9416 0.056 Uiso 1 1 calc R A 1
O3 O 1.3595(5) 0.7864(4) 0.9864(3) 0.0583(14) Uani 1 1 d . A 1
C37 C 1.3419(9) 0.6944(7) 1.0052(7) 0.083(3) Uani 1 1 d . A 1
H37A H 1.4207 0.6800 1.0193 0.124 Uiso 1 1 calc R A 1
H37B H 1.2885 0.6386 0.9626 0.124 Uiso 1 1 calc R A 1
H37C H 1.3044 0.7013 1.0468 0.124 Uiso 1 1 calc R A 1
C41 C 0.8715(6) 1.1315(5) 0.8327(4) 0.0422(15) Uani 1 1 d . A 1
C42 C 0.7647(7) 1.1586(6) 0.8018(5) 0.0547(19) Uani 1 1 d . A 1
H42A H 0.6899 1.1076 0.7798 0.066 Uiso 1 1 calc R A 1
C43 C 0.7690(8) 1.2590(6) 0.8037(5) 0.062(2) Uani 1 1 d . A 1
H43A H 0.6972 1.2746 0.7824 0.074 Uiso 1 1 calc R A 1
C44 C 0.8768(8) 1.3369(6) 0.8362(5) 0.0558(19) Uani 1 1 d . A 1
C45 C 0.9833(7) 1.3138(6) 0.8688(5) 0.0564(19) Uani 1 1 d . A 1
H45A H 1.0563 1.3662 0.8928 0.068 Uiso 1 1 calc R A 1
C46 C 0.9801(7) 1.2123(6) 0.8653(4) 0.0534(18) Uani 1 1 d . A 1
H46A H 1.0530 1.1972 0.8854 0.064 Uiso 1 1 calc R A 1
O4 O 0.8713(6) 1.4350(4) 0.8345(4) 0.0756(18) Uani 1 1 d . A 1
C47 C 0.9769(9) 1.5178(7) 0.8760(7) 0.080(3) Uani 1 1 d . A 1
H47A H 0.9620 1.5816 0.8703 0.120 Uiso 1 1 calc R A 1
H47B H 1.0474 1.5064 0.8576 0.120 Uiso 1 1 calc R A 1
H47C H 0.9932 1.5218 0.9284 0.120 Uiso 1 1 calc R A 1
C51 C 1.0367(7) 0.7279(6) 0.7174(4) 0.0475(17) Uani 1 1 d . A 1
C52 C 1.1636(7) 0.7708(7) 0.7345(5) 0.0547(19) Uani 1 1 d . A 1
H52A H 1.1939 0.8410 0.7412 0.066 Uiso 1 1 calc R A 1
C53 C 1.2456(7) 0.7110(7) 0.7418(5) 0.065(2) Uani 1 1 d . A 1
H53A H 1.3304 0.7409 0.7522 0.078 Uiso 1 1 calc R A 1
C54 C 1.2036(8) 0.6079(7) 0.7339(5) 0.065(2) Uani 1 1 d . A 1
C55 C 1.0771(9) 0.5649(8) 0.7196(6) 0.077(3) Uani 1 1 d . A 1
H55A H 1.0477 0.4954 0.7157 0.092 Uiso 1 1 calc R A 1
O5 O 1.2767(6) 0.5414(6) 0.7400(5) 0.091(2) Uani 1 1 d . A 1
C56 C 0.9947(8) 0.6233(7) 0.7112(6) 0.069(2) Uani 1 1 d . A 1
H56A H 0.9100 0.5932 0.7013 0.082 Uiso 1 1 calc R A 1
C57 C 1.4083(9) 0.5875(10) 0.7638(10) 0.127(6) Uani 1 1 d . A 1
H57A H 1.4508 0.5348 0.7666 0.190 Uiso 1 1 calc R A 1
H57B H 1.4292 0.6381 0.8127 0.190 Uiso 1 1 calc R A 1
H57C H 1.4329 0.6206 0.7283 0.190 Uiso 1 1 calc R A 1
C61 C 0.8680(7) 0.9612(7) 0.6128(4) 0.0500(18) Uani 1 1 d . A 1
C62 C 0.8626(8) 1.0628(7) 0.6323(4) 0.060(2) Uani 1 1 d . A 1
H62A H 0.8677 1.0968 0.6823 0.072 Uiso 1 1 calc R A 1
C63 C 0.8499(9) 1.1160(8) 0.5799(5) 0.068(2) Uani 1 1 d . A 1
H63A H 0.8453 1.1843 0.5944 0.082 Uiso 1 1 calc R A 1
C64 C 0.8441(9) 1.0667(9) 0.5063(5) 0.073(3) Uani 1 1 d . A 1
C65 C 0.8499(12) 0.9654(10) 0.4860(5) 0.093(3) Uani 1 1 d . A 1
H65A H 0.8468 0.9321 0.4362 0.111 Uiso 1 1 calc R A 1
C66 C 0.8600(10) 0.9127(9) 0.5383(5) 0.079(3) Uani 1 1 d . A 1
H66A H 0.8615 0.8437 0.5233 0.095 Uiso 1 1 calc R A 1
O6 O 0.8328(8) 1.1118(7) 0.4492(4) 0.095(2) Uani 1 1 d . A 1
C67 C 0.8194(14) 1.2118(12) 0.4664(7) 0.113(5) Uani 1 1 d . A 1
H67A H 0.8116 1.2336 0.4219 0.169 Uiso 1 1 calc R A 1
H67B H 0.8909 1.2577 0.5047 0.169 Uiso 1 1 calc R A 1
H67C H 0.7463 1.2134 0.4843 0.169 Uiso 1 1 calc R A 1
Cl1 Cl 0.126(2) 0.3061(16) 0.6246(11) 0.156(6) Uiso 0.25 1 d PD C 2
C1S C 0.201(3) 0.384(4) 0.577(3) 0.13(2) Uiso 0.25 1 d PD C 2
H1SA H 0.2413 0.4535 0.6114 0.156 Uiso 0.25 1 calc PR C 2
H1SB H 0.2654 0.3554 0.5595 0.156 Uiso 0.25 1 calc PR C 2
Cl2 Cl 0.097(3) 0.392(2) 0.5006(14) 0.207(10) Uiso 0.25 1 d PD C 2
Cl3 Cl 0.2991(16) 0.5603(13) 0.3091(10) 0.125(5) Uiso 0.25 1 d PD D 3
C2S C 0.401(4) 0.679(4) 0.372(5) 0.21(4) Uiso 0.25 1 d PD D 3
H2SA H 0.3747 0.7357 0.3586 0.256 Uiso 0.25 1 calc PR D 3
H2SB H 0.3922 0.6837 0.4226 0.256 Uiso 0.25 1 calc PR D 3
Cl4 Cl 0.556(3) 0.697(3) 0.375(3) 0.31(2) Uiso 0.25 1 d PD D 3
Cl5 Cl 0.282(3) 0.643(2) 0.3677(18) 0.220(11) Uiso 0.25 1 d PD E 4
C3S C 0.400(5) 0.593(3) 0.335(4) 0.14(2) Uiso 0.25 1 d PD E 4
Cl6 Cl 0.511(3) 0.676(3) 0.314(3) 0.273(18) Uiso 0.25 1 d PD E 4
Cl7 Cl 0.485(6) 0.758(3) 0.426(2) 0.40(3) Uiso 0.25 1 d PD F 5
C4S C 0.483(3) 0.8375(17) 0.5157(15) 0.046(6) Uiso 0.25 1 d PD F 5
Cl8 Cl 0.513(3) 0.9679(16) 0.5287(14) 0.190(9) Uiso 0.25 1 d PD . 5
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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 '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'
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 N7 93.41(14) . .
Mo2 Mo1 N3 92.68(15) . .
N7 Mo1 N3 173.1(2) . .
Mo2 Mo1 N1 92.86(15) . .
N7 Mo1 N1 92.4(2) . .
N3 Mo1 N1 90.4(2) . .
Mo2 Mo1 N5 92.87(16) . .
N7 Mo1 N5 87.3(2) . .
N3 Mo1 N5 89.2(2) . .
N1 Mo1 N5 174.3(2) . .
Mo1 Mo2 N6 92.53(17) . .
Mo1 Mo2 N2 92.48(15) . .
N6 Mo2 N2 175.0(2) . .
Mo1 Mo2 O7 90.49(17) . .
N6 Mo2 O7 87.6(2) . .
N2 Mo2 O7 91.8(2) . .
Mo1 Mo2 N4 92.65(15) . .
N6 Mo2 N4 90.5(2) . .
N2 Mo2 N4 89.8(2) . .
O7 Mo2 N4 176.4(2) . .
C1 N1 C11 119.4(6) . .
C1 N1 Mo1 116.0(5) . .
C11 N1 Mo1 124.3(4) . .
C1 N2 C21 120.1(6) . .
C1 N2 Mo2 116.1(4) . .
C21 N2 Mo2 123.3(4) . .
C2 N3 C31 119.7(6) . .
C2 N3 Mo1 117.9(4) . .
C31 N3 Mo1 120.0(4) . .
C2 N4 C41 118.4(6) . .
C2 N4 Mo2 115.9(5) . .
C41 N4 Mo2 125.3(4) . .
C3 N5 C51 120.3(6) . .
C3 N5 Mo1 116.7(5) . .
C51 N5 Mo1 122.9(5) . .
C3 N6 C61 119.1(6) . .
C3 N6 Mo2 116.5(5) . .
C61 N6 Mo2 123.4(5) . .
C4 N7 Mo1 117.6(5) . .
C4 O7 Mo2 117.1(5) . .
N2 C1 N1 122.2(6) . .
N3 C2 N4 120.7(6) . .
N5 C3 N6 121.3(6) . .
N7 C4 O7 121.2(6) . .
N7 C4 C5 117.9(7) . .
O7 C4 C5 120.7(7) . .
C7 C5 C6 120.1(7) . .
C7 C5 C4 121.4(7) . .
C6 C5 C4 118.4(7) . .
C5 C6 C7 120.2(8) . 2_666
C5 C6 C18 120.5(9) . 2_666
C7 C6 C18 118.5(9) 2_666 2_666
C5 C7 C6 119.7(8) . 2_666
C5 C7 C8 124.6(9) . .
C6 C7 C8 115.2(9) 2_666 .
C9 C8 C7 125.2(13) . .
C8 C9 C10 119.7(14) . .
C9 C10 C18 120.1(16) . .
C10 C18 C6 120.6(14) . 2_666
C12 C11 C16 117.7(7) . .
C12 C11 N1 123.0(6) . .
C16 C11 N1 119.2(6) . .
C13 C12 C11 121.4(7) . .
C12 C13 C14 120.2(7) . .
C13 C14 O1 124.4(7) . .
C13 C14 C15 119.4(7) . .
O1 C14 C15 116.2(7) . .
C16 C15 C14 120.6(7) . .
C15 C16 C11 120.5(7) . .
C14 O1 C17 117.6(6) . .
C22 C21 C26 118.6(6) . .
C22 C21 N2 120.6(6) . .
C26 C21 N2 120.7(6) . .
C21 C22 C23 121.8(7) . .
C24 C23 C22 118.4(7) . .
O2 C24 C25 115.0(6) . .
O2 C24 C23 124.6(7) . .
C25 C24 C23 120.4(7) . .
C24 C25 C26 120.3(7) . .
C25 C26 C21 120.4(7) . .
C24 O2 C27 117.7(6) . .
C36 C31 C32 118.2(6) . .
C36 C31 N3 120.1(6) . .
C32 C31 N3 121.3(6) . .
C33 C32 C31 120.7(7) . .
C34 C33 C32 120.2(7) . .
C35 C34 C33 119.7(7) . .
C35 C34 O3 124.8(7) . .
C33 C34 O3 115.5(6) . .
C34 C35 C36 120.0(7) . .
C31 C36 C35 120.9(7) . .
C34 O3 C37 116.9(6) . .
C46 C41 C42 116.3(7) . .
C46 C41 N4 124.4(6) . .
C42 C41 N4 119.3(6) . .
C43 C42 C41 121.1(7) . .
C44 C43 C42 121.5(8) . .
C43 C44 O4 116.8(7) . .
C43 C44 C45 119.1(7) . .
O4 C44 C45 124.0(7) . .
C46 C45 C44 119.5(7) . .
C45 C46 C41 122.4(7) . .
C44 O4 C47 117.3(7) . .
C52 C51 C56 118.0(7) . .
C52 C51 N5 122.8(7) . .
C56 C51 N5 118.9(7) . .
C53 C52 C51 121.0(8) . .
C54 C53 C52 120.7(8) . .
C53 C54 O5 125.6(8) . .
C53 C54 C55 118.9(8) . .
O5 C54 C55 115.5(8) . .
C56 C55 C54 120.8(9) . .
C54 O5 C57 116.0(8) . .
C55 C56 C51 120.5(8) . .
C66 C61 C62 117.7(8) . .
C66 C61 N6 122.0(8) . .
C62 C61 N6 120.2(7) . .
C61 C62 C63 122.1(8) . .
C64 C63 C62 119.2(9) . .
C63 C64 C65 119.4(9) . .
C63 C64 O6 124.5(10) . .
C65 C64 O6 116.1(9) . .
C64 C65 C66 120.9(9) . .
C65 C66 C61 120.7(10) . .
C64 O6 C67 117.9(9) . .
Cl2 C1S Cl1 111.2(13) . .
Cl4 C2S Cl3 116.5(18) . .
Cl6 C3S Cl5 117.0(18) . .
Cl8 C4S Cl7 116.5(17) . .
Cl8 Cl8 C4S 132(2) 2_676 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0916(8) .
Mo1 N7 2.126(5) .
Mo1 N3 2.138(5) .
Mo1 N1 2.145(5) .
Mo1 N5 2.148(5) .
Mo2 N6 2.145(5) .
Mo2 N2 2.156(5) .
Mo2 O7 2.161(5) .
Mo2 N4 2.169(5) .
N1 C1 1.317(9) .
N1 C11 1.408(9) .
N2 C1 1.303(9) .
N2 C21 1.411(9) .
N3 C2 1.312(9) .
N3 C31 1.418(9) .
N4 C2 1.328(9) .
N4 C41 1.407(9) .
N5 C3 1.305(10) .
N5 C51 1.422(9) .
N6 C3 1.327(9) .
N6 C61 1.417(10) .
N7 C4 1.255(9) .
O7 C4 1.313(10) .
C4 C5 1.504(10) .
C5 C7 1.400(12) .
C5 C6 1.414(12) .
C6 C7 1.424(12) 2_666
C6 C18 1.470(19) 2_666
C7 C6 1.424(12) 2_666
C7 C8 1.432(17) .
C8 C9 1.36(2) .
C9 C10 1.37(2) .
C10 C18 1.39(2) .
C18 C6 1.470(19) 2_666
C11 C12 1.392(10) .
C11 C16 1.400(10) .
C12 C13 1.374(10) .
C13 C14 1.374(11) .
C14 O1 1.377(9) .
C14 C15 1.385(11) .
C15 C16 1.373(11) .
O1 C17 1.407(12) .
C21 C22 1.379(10) .
C21 C26 1.389(10) .
C22 C23 1.395(11) .
C23 C24 1.385(11) .
C24 O2 1.375(9) .
C24 C25 1.380(10) .
C25 C26 1.382(10) .
O2 C27 1.417(10) .
C31 C36 1.369(10) .
C31 C32 1.387(10) .
C32 C33 1.381(10) .
C33 C34 1.373(11) .
C34 C35 1.361(11) .
C34 O3 1.376(9) .
C35 C36 1.396(10) .
O3 C37 1.396(11) .
C41 C46 1.397(11) .
C41 C42 1.407(10) .
C42 C43 1.372(11) .
C43 C44 1.371(12) .
C44 O4 1.380(9) .
C44 C45 1.386(12) .
C45 C46 1.383(11) .
O4 C47 1.412(11) .
C51 C52 1.384(11) .
C51 C56 1.395(12) .
C52 C53 1.377(12) .
C53 C54 1.369(13) .
C54 O5 1.371(10) .
C54 C55 1.385(13) .
C55 C56 1.369(13) .
O5 C57 1.435(12) .
C61 C66 1.378(11) .
C61 C62 1.378(12) .
C62 C63 1.382(12) .
C63 C64 1.373(13) .
C64 C65 1.374(16) .
C64 O6 1.379(11) .
C65 C66 1.375(14) .
O6 C67 1.386(15) .
Cl1 C1S 1.777(18) .
C1S Cl2 1.723(17) .
Cl3 C2S 1.78(2) .
C2S Cl4 1.712(19) .
Cl5 C3S 1.78(2) .
C3S Cl6 1.713(19) .
Cl7 C4S 1.779(19) .
C4S Cl8 1.711(18) .
Cl8 Cl8 1.59(4) 2_676
