#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/38/4303875.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_4303875
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Qinliang Zhao'
_publ_section_title
;
Influence of Bonding Mode of the Linkers in the Electronic Communication of
Molecular Pairs Having Dimolybdenum Units Linked by Pseudohalides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11755
_journal_page_last               11766
_journal_paper_doi               10.1021/ic901826y
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C34 H30 Mo2 N8 O4 S4, 2(C16 H36 N)'
_chemical_formula_sum            'C66 H102 Mo2 N10 O4 S4'
_chemical_formula_weight         1419.70
_chemical_name_common            '[Mo2(DaniF)2(NCS)4][Bun4N]2'
_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                96.263(3)
_cell_angle_beta                 104.917(3)
_cell_angle_gamma                109.220(3)
_cell_formula_units_Z            2
_cell_length_a                   12.588(2)
_cell_length_b                   14.448(3)
_cell_length_c                   22.734(4)
_cell_measurement_reflns_used    11120
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.097
_cell_measurement_theta_min      2.286
_cell_volume                     3686.5(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-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  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23841
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.62
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.503
_exptl_absorpt_correction_T_max  0.9608
_exptl_absorpt_correction_T_min  0.8052
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         12933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0488P)²+2.9078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1113
_reflns_number_gt                9880
_reflns_number_total             12933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901826y_si_001_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        3686.4(12)
_cod_database_code               4303875
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 -0.02350(3) 0.18261(2) 0.737371(12) 0.03423(9) Uani 1 1 d . . .
Mo2 Mo -0.07087(2) 0.02462(2) 0.715627(12) 0.03099(9) Uani 1 1 d . . .
S1 S 0.33801(10) 0.29059(11) 0.91406(5) 0.0773(4) Uani 1 1 d . . .
S2 S 0.15273(9) -0.06961(9) 0.89312(5) 0.0523(3) Uani 1 1 d . . .
S3 S -0.20462(8) 0.31443(8) 0.87492(5) 0.0500(2) Uani 1 1 d . . .
S4 S -0.35891(9) -0.17659(8) 0.80340(5) 0.0595(3) Uani 1 1 d . . .
N1 N 0.1260(3) 0.2313(2) 0.81866(13) 0.0434(7) Uani 1 1 d . . .
N1S N 0.1135(2) 1.3340(2) 1.07555(12) 0.0336(6) Uani 1 1 d . . .
N2 N 0.0457(2) -0.0077(2) 0.79009(13) 0.0381(7) Uani 1 1 d . . .
N2S N -0.5692(2) 1.0269(2) 0.78497(13) 0.0439(7) Uani 1 1 d . . .
N3 N -0.1225(3) 0.2167(2) 0.79435(14) 0.0447(7) Uani 1 1 d . . .
N4 N -0.2013(3) -0.0386(2) 0.75921(13) 0.0397(7) Uani 1 1 d . . .
N5 N -0.1576(2) 0.1781(2) 0.65620(12) 0.0356(6) Uani 1 1 d . . .
N6 N -0.2050(2) 0.00824(19) 0.63238(11) 0.0306(6) Uani 1 1 d . . .
N7 N 0.0945(2) 0.2063(2) 0.68442(12) 0.0371(7) Uani 1 1 d . . .
N8 N 0.0460(2) 0.0364(2) 0.66132(11) 0.0325(6) Uani 1 1 d . . .
C1 C 0.2143(3) 0.2560(3) 0.85850(16) 0.0414(8) Uani 1 1 d . . .
C2 C 0.0893(3) -0.0337(2) 0.83299(15) 0.0338(7) Uani 1 1 d . . .
C3 C -0.1567(3) 0.2576(3) 0.82745(16) 0.0373(8) Uani 1 1 d . . .
C4 C -0.2665(3) -0.0961(3) 0.77764(15) 0.0385(8) Uani 1 1 d . . .
C50 C -0.2201(3) 0.0899(2) 0.61738(14) 0.0347(7) Uani 1 1 d . . .
H50A H -0.2745 0.0855 0.5797 0.042 Uiso 1 1 calc R . .
C51 C -0.1741(3) 0.2656(3) 0.63940(15) 0.0366(8) Uani 1 1 d . . .
C52 C -0.2665(4) 0.2662(3) 0.59309(18) 0.0627(12) Uani 1 1 d . . .
H52A H -0.3280 0.2056 0.5723 0.075 Uiso 1 1 calc R . .
C53 C -0.2730(5) 0.3536(3) 0.57561(19) 0.0679(13) Uani 1 1 d . . .
H53A H -0.3364 0.3506 0.5426 0.081 Uiso 1 1 calc R . .
C54 C -0.1875(4) 0.4429(3) 0.60642(19) 0.0540(10) Uani 1 1 d . . .
C55 C -0.0960(5) 0.4448(3) 0.6541(3) 0.096(2) Uani 1 1 d . . .
H55A H -0.0367 0.5060 0.6759 0.116 Uiso 1 1 calc R . .
C56 C -0.0892(5) 0.3580(3) 0.6706(2) 0.0866(18) Uani 1 1 d . . .
H56A H -0.0257 0.3617 0.7038 0.104 Uiso 1 1 calc R . .
C57 C -0.2751(5) 0.5365(4) 0.5443(2) 0.0821(16) Uani 1 1 d . . .
H57A H -0.2606 0.6045 0.5399 0.123 Uiso 1 1 calc R . .
H57B H -0.3483 0.5097 0.5533 0.123 Uiso 1 1 calc R . .
H57C H -0.2799 0.4969 0.5063 0.123 Uiso 1 1 calc R . .
C61 C -0.2662(3) -0.0834(2) 0.58758(14) 0.0332(7) Uani 1 1 d . . .
C62 C -0.3156(3) -0.1719(3) 0.60633(16) 0.0400(8) Uani 1 1 d . . .
H62A H -0.3083 -0.1705 0.6482 0.048 Uiso 1 1 calc R . .
C63 C -0.3754(3) -0.2615(3) 0.56339(17) 0.0471(9) Uani 1 1 d . . .
H63A H -0.4093 -0.3197 0.5767 0.057 Uiso 1 1 calc R . .
C64 C -0.3859(3) -0.2665(3) 0.50115(17) 0.0479(9) Uani 1 1 d . . .
C65 C -0.3364(4) -0.1798(3) 0.48203(16) 0.0486(9) Uani 1 1 d . . .
H65A H -0.3432 -0.1816 0.4402 0.058 Uiso 1 1 calc R . .
C66 C -0.2766(3) -0.0901(3) 0.52509(16) 0.0442(9) Uani 1 1 d . . .
H66A H -0.2422 -0.0323 0.5116 0.053 Uiso 1 1 calc R . .
C67 C -0.4647(5) -0.3672(4) 0.3981(2) 0.0869(17) Uani 1 1 d . . .
H67A H -0.5070 -0.4360 0.3767 0.130 Uiso 1 1 calc R . .
H67B H -0.3898 -0.3425 0.3905 0.130 Uiso 1 1 calc R . .
H67C H -0.5102 -0.3279 0.3832 0.130 Uiso 1 1 calc R . .
C70 C 0.1048(3) 0.1278(3) 0.65532(15) 0.0378(8) Uani 1 1 d . . .
H70A H 0.1538 0.1362 0.6303 0.045 Uiso 1 1 calc R . .
C71 C 0.1525(3) 0.3013(3) 0.67087(17) 0.0436(9) Uani 1 1 d . . .
C72 C 0.1310(4) 0.3127(3) 0.6096(2) 0.0708(14) Uani 1 1 d . . .
H72A H 0.0789 0.2585 0.5776 0.085 Uiso 1 1 calc R . .
C73 C 0.1855(5) 0.4030(4) 0.5955(2) 0.0834(17) Uani 1 1 d . . .
H73A H 0.1685 0.4099 0.5543 0.100 Uiso 1 1 calc R . .
C74 C 0.2639(4) 0.4818(3) 0.6416(2) 0.0671(13) Uani 1 1 d . . .
C75 C 0.2842(4) 0.4739(3) 0.7021(2) 0.0662(12) Uani 1 1 d . . .
H75A H 0.3360 0.5288 0.7337 0.079 Uiso 1 1 calc R . .
C76 C 0.2269(4) 0.3830(3) 0.71686(19) 0.0566(11) Uani 1 1 d . . .
H76A H 0.2396 0.3782 0.7584 0.068 Uiso 1 1 calc R . .
C77 C 0.4110(5) 0.6470(3) 0.6667(3) 0.0957(19) Uani 1 1 d . . .
H77A H 0.4406 0.7015 0.6473 0.143 Uiso 1 1 calc R . .
H77B H 0.4735 0.6247 0.6849 0.143 Uiso 1 1 calc R . .
H77C H 0.3821 0.6691 0.6987 0.143 Uiso 1 1 calc R . .
C81 C 0.0547(3) -0.0468(2) 0.62645(14) 0.0317(7) Uani 1 1 d . . .
C82 C 0.0783(3) -0.0455(3) 0.56971(17) 0.0485(10) Uani 1 1 d . . .
H82A H 0.0883 0.0121 0.5536 0.058 Uiso 1 1 calc R . .
C83 C 0.0869(4) -0.1262(3) 0.53753(19) 0.0569(11) Uani 1 1 d . . .
H83A H 0.1033 -0.1230 0.5000 0.068 Uiso 1 1 calc R . .
C84 C 0.0714(4) -0.2128(3) 0.56025(18) 0.0545(11) Uani 1 1 d . . .
C85 C 0.0426(4) -0.2183(3) 0.61445(18) 0.0535(10) Uani 1 1 d . . .
H85A H 0.0279 -0.2774 0.6291 0.064 Uiso 1 1 calc R . .
C86 C 0.0356(3) -0.1348(3) 0.64707(17) 0.0463(9) Uani 1 1 d . . .
H86A H 0.0173 -0.1386 0.6841 0.056 Uiso 1 1 calc R . .
C87 C 0.0880(6) -0.3686(4) 0.5490(3) 0.1001(19) Uani 1 1 d . . .
H87A H 0.0965 -0.4168 0.5197 0.150 Uiso 1 1 calc R . .
H87B H 0.0160 -0.3988 0.5586 0.150 Uiso 1 1 calc R . .
H87C H 0.1541 -0.3471 0.5864 0.150 Uiso 1 1 calc R . .
C91 C 0.0271(3) 1.3865(3) 1.05855(16) 0.0369(8) Uani 1 1 d . . .
H91A H 0.0617 1.4529 1.0852 0.044 Uiso 1 1 calc R . .
H91B H 0.0187 1.3951 1.0161 0.044 Uiso 1 1 calc R . .
C92 C -0.0952(3) 1.3355(3) 1.06335(18) 0.0442(9) Uani 1 1 d . . .
H92A H -0.0889 1.3231 1.1050 0.053 Uiso 1 1 calc R . .
H92B H -0.1347 1.2713 1.0340 0.053 Uiso 1 1 calc R . .
C93 C -0.1684(3) 1.4015(3) 1.04924(19) 0.0508(10) Uani 1 1 d . . .
H93A H -0.1691 1.4169 1.0087 0.061 Uiso 1 1 calc R . .
H93B H -0.2494 1.3632 1.0467 0.061 Uiso 1 1 calc R . .
C94 C -0.1249(4) 1.4989(3) 1.0963(2) 0.0624(12) Uani 1 1 d . . .
H94A H -0.1748 1.5357 1.0834 0.094 Uiso 1 1 calc R . .
H94B H -0.0450 1.5381 1.0989 0.094 Uiso 1 1 calc R . .
H94C H -0.1272 1.4847 1.1363 0.094 Uiso 1 1 calc R . .
C95 C 0.1312(3) 1.3175(3) 1.14175(14) 0.0399(8) Uani 1 1 d . . .
H95A H 0.1905 1.2875 1.1513 0.048 Uiso 1 1 calc R . .
H95B H 0.0576 1.2694 1.1433 0.048 Uiso 1 1 calc R . .
C96 C 0.1690(4) 1.4105(3) 1.19236(16) 0.0516(10) Uani 1 1 d . . .
H96A H 0.1009 1.4276 1.1929 0.062 Uiso 1 1 calc R . .
H96B H 0.2265 1.4666 1.1837 0.062 Uiso 1 1 calc R . .
C97 C 0.2238(5) 1.3908(4) 1.2561(2) 0.0791(15) Uani 1 1 d . . .
H97A H 0.2958 1.3800 1.2559 0.095 Uiso 1 1 calc R . .
H97B H 0.2459 1.4506 1.2877 0.095 Uiso 1 1 calc R . .
C98 C 0.1482(5) 1.3060(4) 1.2739(2) 0.0905(18) Uani 1 1 d . . .
H98A H 0.1904 1.2986 1.3136 0.136 Uiso 1 1 calc R . .
H98B H 0.1258 1.2462 1.2432 0.136 Uiso 1 1 calc R . .
H98C H 0.0785 1.3174 1.2766 0.136 Uiso 1 1 calc R . .
C99 C 0.2283(3) 1.4023(3) 1.06818(16) 0.0389(8) Uani 1 1 d . . .
H99A H 0.2134 1.4069 1.0248 0.047 Uiso 1 1 calc R . .
H99B H 0.2490 1.4689 1.0923 0.047 Uiso 1 1 calc R . .
C100 C 0.3335(3) 1.3724(3) 1.08718(19) 0.0500(10) Uani 1 1 d . . .
H10A H 0.3160 1.3069 1.0626 0.060 Uiso 1 1 calc R . .
H10B H 0.3509 1.3682 1.1307 0.060 Uiso 1 1 calc R . .
C101 C 0.4399(3) 1.4486(3) 1.0775(2) 0.0581(11) Uani 1 1 d . . .
H10C H 0.4230 1.4502 1.0336 0.070 Uiso 1 1 calc R . .
H10D H 0.4538 1.5145 1.1002 0.070 Uiso 1 1 calc R . .
C102 C 0.5504(4) 1.4257(5) 1.0988(3) 0.0991(19) Uani 1 1 d . . .
H10E H 0.6152 1.4764 1.0920 0.149 Uiso 1 1 calc R . .
H10F H 0.5380 1.3614 1.0756 0.149 Uiso 1 1 calc R . .
H10G H 0.5682 1.4248 1.1424 0.149 Uiso 1 1 calc R . .
C103 C 0.0688(3) 1.2305(3) 1.03428(15) 0.0361(8) Uani 1 1 d . . .
H10H H 0.1277 1.2010 1.0472 0.043 Uiso 1 1 calc R . .
H10I H -0.0025 1.1892 1.0418 0.043 Uiso 1 1 calc R . .
C104 C 0.0417(3) 1.2249(3) 0.96509(15) 0.0458(9) Uani 1 1 d . . .
H10J H 0.1128 1.2634 0.9562 0.055 Uiso 1 1 calc R . .
H10K H -0.0176 1.2536 0.9510 0.055 Uiso 1 1 calc R . .
C105 C -0.0037(4) 1.1167(3) 0.93058(18) 0.0598(11) Uani 1 1 d . . .
H10L H -0.0083 1.1156 0.8872 0.072 Uiso 1 1 calc R . .
H10M H 0.0531 1.0871 0.9479 0.072 Uiso 1 1 calc R . .
C106 C -0.1228(6) 1.0532(4) 0.9335(2) 0.104(2) Uani 1 1 d . . .
H10N H -0.1452 0.9858 0.9112 0.156 Uiso 1 1 calc R . .
H10O H -0.1805 1.0803 0.9150 0.156 Uiso 1 1 calc R . .
H10P H -0.1190 1.0529 0.9762 0.156 Uiso 1 1 calc R . .
C107 C -0.6125(3) 1.1111(3) 0.77061(19) 0.0538(10) Uani 1 1 d . . .
H10Q H -0.6691 1.0895 0.7291 0.065 Uiso 1 1 calc R . .
H10R H -0.6539 1.1222 0.7996 0.065 Uiso 1 1 calc R . .
C108 C -0.5164(4) 1.2097(3) 0.7741(2) 0.0729(14) Uani 1 1 d . . .
H10S H -0.4642 1.2357 0.8167 0.087 Uiso 1 1 calc R . .
H10T H -0.4698 1.1982 0.7482 0.087 Uiso 1 1 calc R . .
C109 C -0.5647(5) 1.2849(4) 0.7537(2) 0.0785(14) Uani 1 1 d . . .
H10U H -0.6159 1.2930 0.7777 0.094 Uiso 1 1 calc R . .
H10V H -0.6123 1.2611 0.7102 0.094 Uiso 1 1 calc R . .
C110 C -0.4680(5) 1.3857(4) 0.7617(2) 0.0904(18) Uani 1 1 d . . .
H11A H -0.5031 1.4326 0.7482 0.136 Uiso 1 1 calc R . .
H11B H -0.4184 1.3784 0.7372 0.136 Uiso 1 1 calc R . .
H11C H -0.4212 1.4099 0.8048 0.136 Uiso 1 1 calc R . .
C111 C -0.4777(3) 1.0573(3) 0.84929(17) 0.0502(10) Uani 1 1 d . . .
H11D H -0.4519 1.0020 0.8563 0.060 Uiso 1 1 calc R . .
H11E H -0.4093 1.1136 0.8494 0.060 Uiso 1 1 calc R . .
C112 C -0.5178(4) 1.0858(3) 0.90305(18) 0.0623(12) Uani 1 1 d . . .
H11F H -0.5798 1.0277 0.9069 0.075 Uiso 1 1 calc R . .
H11G H -0.5501 1.1373 0.8953 0.075 Uiso 1 1 calc R . .
C113 C -0.4148(5) 1.1244(4) 0.9631(2) 0.0794(16) Uani 1 1 d . . .
H11H H -0.3829 1.0726 0.9705 0.095 Uiso 1 1 calc R . .
H11I H -0.3528 1.1819 0.9587 0.095 Uiso 1 1 calc R . .
C114 C -0.4505(6) 1.1543(4) 1.0179(2) 0.104(2) Uani 1 1 d . . .
H11J H -0.3830 1.1779 1.0548 0.156 Uiso 1 1 calc R . .
H11K H -0.5110 1.0974 1.0229 0.156 Uiso 1 1 calc R . .
H11L H -0.4803 1.2068 1.0112 0.156 Uiso 1 1 calc R . .
C115 C -0.6782(3) 0.9379(3) 0.78049(18) 0.0528(11) Uani 1 1 d . . .
H11M H -0.7148 0.9572 0.8099 0.063 Uiso 1 1 calc R . .
H11N H -0.7340 0.9229 0.7391 0.063 Uiso 1 1 calc R . .
C116 C -0.6591(4) 0.8444(3) 0.7924(2) 0.0632(12) Uani 1 1 d . . .
H11O H -0.6133 0.8543 0.8356 0.076 Uiso 1 1 calc R . .
H11P H -0.6160 0.8267 0.7662 0.076 Uiso 1 1 calc R . .
C117 C -0.7822(5) 0.7596(4) 0.7775(3) 0.0902(17) Uani 1 1 d . . .
H11Q H -0.8267 0.7819 0.8011 0.108 Uiso 1 1 calc R . .
H11R H -0.8247 0.7488 0.7337 0.108 Uiso 1 1 calc R . .
C118 C -0.7791(7) 0.6684(5) 0.7906(3) 0.122(3) Uani 1 1 d . . .
H11S H -0.8585 0.6204 0.7800 0.184 Uiso 1 1 calc R . .
H11T H -0.7395 0.6776 0.8342 0.184 Uiso 1 1 calc R . .
H11U H -0.7371 0.6445 0.7667 0.184 Uiso 1 1 calc R . .
C119 C -0.5091(3) 1.0021(3) 0.73923(17) 0.0474(9) Uani 1 1 d . . .
H11V H -0.4385 1.0603 0.7445 0.057 Uiso 1 1 calc R . .
H11W H -0.4834 0.9482 0.7502 0.057 Uiso 1 1 calc R . .
C120 C -0.5812(4) 0.9715(4) 0.67116(18) 0.0615(12) Uani 1 1 d . . .
H12A H -0.6529 0.9138 0.6648 0.074 Uiso 1 1 calc R . .
H12B H -0.6040 1.0260 0.6584 0.074 Uiso 1 1 calc R . .
C121 C -0.5110(4) 0.9459(4) 0.6323(2) 0.0725(14) Uani 1 1 d . . .
H12C H -0.4387 1.0037 0.6402 0.087 Uiso 1 1 calc R . .
H12D H -0.4886 0.8918 0.6459 0.087 Uiso 1 1 calc R . .
C122 C -0.5724(5) 0.9155(5) 0.5642(2) 0.101(2) Uani 1 1 d . . .
H12E H -0.5212 0.8998 0.5433 0.151 Uiso 1 1 calc R . .
H12F H -0.5920 0.9696 0.5496 0.151 Uiso 1 1 calc R . .
H12G H -0.6435 0.8576 0.5555 0.151 Uiso 1 1 calc R . .
O5 O -0.1831(3) 0.5342(2) 0.59270(16) 0.0802(10) Uani 1 1 d . . .
O6 O -0.4455(3) -0.3601(2) 0.46320(13) 0.0670(8) Uani 1 1 d . . .
O7 O 0.3188(3) 0.5679(2) 0.62216(18) 0.0934(12) Uani 1 1 d . . .
O8 O 0.0843(3) -0.2888(3) 0.52392(15) 0.0793(10) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
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
N7 Mo1 N1 88.01(11) . . ?
N7 Mo1 Mo2 92.10(8) . . ?
N1 Mo1 Mo2 103.68(9) . . ?
N7 Mo1 N5 88.02(11) . . ?
N1 Mo1 N5 163.74(11) . . ?
Mo2 Mo1 N5 92.21(7) . . ?
N7 Mo1 N3 158.96(12) . . ?
N1 Mo1 N3 88.18(11) . . ?
Mo2 Mo1 N3 108.90(9) . . ?
N5 Mo1 N3 89.89(11) . . ?
N6 Mo2 Mo1 92.27(7) . . ?
N6 Mo2 N8 87.39(10) . . ?
Mo1 Mo2 N8 92.31(7) . . ?
N6 Mo2 N4 90.70(10) . . ?
Mo1 Mo2 N4 106.67(8) . . ?
N8 Mo2 N4 160.99(11) . . ?
N6 Mo2 N2 162.33(11) . . ?
Mo1 Mo2 N2 105.40(8) . . ?
N8 Mo2 N2 91.71(10) . . ?
N4 Mo2 N2 84.43(11) . . ?
C1 N1 Mo1 172.3(3) . . ?
C91 N1S C103 112.0(3) . . ?
C91 N1S C99 105.5(2) . . ?
C103 N1S C99 111.3(3) . . ?
C91 N1S C95 111.3(3) . . ?
C103 N1S C95 105.6(2) . . ?
C99 N1S C95 111.3(2) . . ?
C2 N2 Mo2 167.1(3) . . ?
C115 N2S C119 110.8(3) . . ?
C115 N2S C107 105.8(3) . . ?
C119 N2S C107 111.2(3) . . ?
C115 N2S C111 111.7(3) . . ?
C119 N2S C111 106.4(3) . . ?
C107 N2S C111 111.0(3) . . ?
C3 N3 Mo1 163.9(3) . . ?
C4 N4 Mo2 161.3(3) . . ?
C50 N5 C51 119.4(3) . . ?
C50 N5 Mo1 117.2(2) . . ?
C51 N5 Mo1 123.1(2) . . ?
C50 N6 C61 118.3(3) . . ?
C50 N6 Mo2 118.2(2) . . ?
C61 N6 Mo2 122.8(2) . . ?
C70 N7 C71 116.8(3) . . ?
C70 N7 Mo1 118.3(2) . . ?
C71 N7 Mo1 124.3(2) . . ?
C70 N8 C81 118.7(3) . . ?
C70 N8 Mo2 116.7(2) . . ?
C81 N8 Mo2 124.2(2) . . ?
N1 C1 S1 179.8(4) . . ?
N2 C2 S2 179.1(3) . . ?
N3 C3 S3 179.2(3) . . ?
N4 C4 S4 179.6(4) . . ?
N6 C50 N5 119.9(3) . . ?
N6 C50 H50A 120.1 . . ?
N5 C50 H50A 120.1 . . ?
C52 C51 C56 115.9(4) . . ?
C52 C51 N5 125.3(3) . . ?
C56 C51 N5 118.8(3) . . ?
C51 C52 C53 122.6(4) . . ?
C51 C52 H52A 118.7 . . ?
C53 C52 H52A 118.7 . . ?
C54 C53 C52 120.1(4) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C55 118.6(4) . . ?
C53 C54 O5 125.4(4) . . ?
C55 C54 O5 116.0(4) . . ?
C54 C55 C56 121.1(4) . . ?
C54 C55 H55A 119.5 . . ?
C56 C55 H55A 119.5 . . ?
C55 C56 C51 121.7(4) . . ?
C55 C56 H56A 119.2 . . ?
C51 C56 H56A 119.2 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C66 C61 C62 117.3(3) . . ?
C66 C61 N6 122.8(3) . . ?
C62 C61 N6 119.9(3) . . ?
C63 C62 C61 120.6(3) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C64 C63 C62 121.2(3) . . ?
C64 C63 H63A 119.4 . . ?
C62 C63 H63A 119.4 . . ?
O6 C64 C65 125.4(3) . . ?
O6 C64 C63 115.8(3) . . ?
C65 C64 C63 118.8(3) . . ?
C64 C65 C66 119.9(3) . . ?
C64 C65 H65A 120.1 . . ?
C66 C65 H65A 120.1 . . ?
C65 C66 C61 122.1(3) . . ?
C65 C66 H66A 118.9 . . ?
C61 C66 H66A 118.9 . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C70 N8 120.5(3) . . ?
N7 C70 H70A 119.8 . . ?
N8 C70 H70A 119.8 . . ?
C76 C71 C72 118.1(4) . . ?
C76 C71 N7 121.9(3) . . ?
C72 C71 N7 119.9(3) . . ?
C73 C72 C71 121.0(4) . . ?
C73 C72 H72A 119.5 . . ?
C71 C72 H72A 119.5 . . ?
C74 C73 C72 120.1(4) . . ?
C74 C73 H73A 119.9 . . ?
C72 C73 H73A 119.9 . . ?
C73 C74 C75 120.2(4) . . ?
C73 C74 O7 115.6(4) . . ?
C75 C74 O7 124.2(4) . . ?
C74 C75 C76 119.9(4) . . ?
C74 C75 H75A 120.1 . . ?
C76 C75 H75A 120.1 . . ?
C71 C76 C75 120.6(4) . . ?
C71 C76 H76A 119.7 . . ?
C75 C76 H76A 119.7 . . ?
O7 C77 H77A 109.5 . . ?
O7 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O7 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C86 C81 C82 117.0(3) . . ?
C86 C81 N8 120.0(3) . . ?
C82 C81 N8 123.1(3) . . ?
C83 C82 C81 121.8(4) . . ?
C83 C82 H82A 119.1 . . ?
C81 C82 H82A 119.1 . . ?
C82 C83 C84 120.3(4) . . ?
C82 C83 H83A 119.9 . . ?
C84 C83 H83A 119.9 . . ?
C85 C84 C83 119.6(4) . . ?
C85 C84 O8 125.6(4) . . ?
C83 C84 O8 114.8(4) . . ?
C84 C85 C86 119.3(4) . . ?
C84 C85 H85A 120.3 . . ?
C86 C85 H85A 120.3 . . ?
C81 C86 C85 122.0(3) . . ?
C81 C86 H86A 119.0 . . ?
C85 C86 H86A 119.0 . . ?
O8 C87 H87A 109.5 . . ?
O8 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O8 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C92 C91 N1S 116.8(3) . . ?
C92 C91 H91A 108.1 . . ?
N1S C91 H91A 108.1 . . ?
C92 C91 H91B 108.1 . . ?
N1S C91 H91B 108.1 . . ?
H91A C91 H91B 107.3 . . ?
C91 C92 C93 110.2(3) . . ?
C91 C92 H92A 109.6 . . ?
C93 C92 H92A 109.6 . . ?
C91 C92 H92B 109.6 . . ?
C93 C92 H92B 109.6 . . ?
H92A C92 H92B 108.1 . . ?
C94 C93 C92 115.2(3) . . ?
C94 C93 H93A 108.5 . . ?
C92 C93 H93A 108.5 . . ?
C94 C93 H93B 108.5 . . ?
C92 C93 H93B 108.5 . . ?
H93A C93 H93B 107.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N1S C95 C96 116.0(3) . . ?
N1S C95 H95A 108.3 . . ?
C96 C95 H95A 108.3 . . ?
N1S C95 H95B 108.3 . . ?
C96 C95 H95B 108.3 . . ?
H95A C95 H95B 107.4 . . ?
C95 C96 C97 109.8(4) . . ?
C95 C96 H96A 109.7 . . ?
C97 C96 H96A 109.7 . . ?
C95 C96 H96B 109.7 . . ?
C97 C96 H96B 109.7 . . ?
H96A C96 H96B 108.2 . . ?
C98 C97 C96 115.4(4) . . ?
C98 C97 H97A 108.4 . . ?
C96 C97 H97A 108.4 . . ?
C98 C97 H97B 108.4 . . ?
C96 C97 H97B 108.4 . . ?
H97A C97 H97B 107.5 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 N1S 117.0(3) . . ?
C100 C99 H99A 108.1 . . ?
N1S C99 H99A 108.1 . . ?
C100 C99 H99B 108.1 . . ?
N1S C99 H99B 108.1 . . ?
H99A C99 H99B 107.3 . . ?
C99 C100 C101 110.1(3) . . ?
C99 C100 H10A 109.6 . . ?
C101 C100 H10A 109.6 . . ?
C99 C100 H10B 109.6 . . ?
C101 C100 H10B 109.6 . . ?
H10A C100 H10B 108.2 . . ?
C102 C101 C100 112.7(4) . . ?
C102 C101 H10C 109.0 . . ?
C100 C101 H10C 109.0 . . ?
C102 C101 H10D 109.0 . . ?
C100 C101 H10D 109.0 . . ?
H10C C101 H10D 107.8 . . ?
C101 C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
H10E C102 H10G 109.5 . . ?
H10F C102 H10G 109.5 . . ?
C104 C103 N1S 116.8(3) . . ?
C104 C103 H10H 108.1 . . ?
N1S C103 H10H 108.1 . . ?
C104 C103 H10I 108.1 . . ?
N1S C103 H10I 108.1 . . ?
H10H C103 H10I 107.3 . . ?
C103 C104 C105 110.2(3) . . ?
C103 C104 H10J 109.6 . . ?
C105 C104 H10J 109.6 . . ?
C103 C104 H10K 109.6 . . ?
C105 C104 H10K 109.6 . . ?
H10J C104 H10K 108.1 . . ?
C106 C105 C104 114.2(4) . . ?
C106 C105 H10L 108.7 . . ?
C104 C105 H10L 108.7 . . ?
C106 C105 H10M 108.7 . . ?
C104 C105 H10M 108.7 . . ?
H10L C105 H10M 107.6 . . ?
C105 C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
C105 C106 H10P 109.5 . . ?
H10N C106 H10P 109.5 . . ?
H10O C106 H10P 109.5 . . ?
C108 C107 N2S 115.0(3) . . ?
C108 C107 H10Q 108.5 . . ?
N2S C107 H10Q 108.5 . . ?
C108 C107 H10R 108.5 . . ?
N2S C107 H10R 108.5 . . ?
H10Q C107 H10R 107.5 . . ?
C109 C108 C107 112.4(4) . . ?
C109 C108 H10S 109.1 . . ?
C107 C108 H10S 109.1 . . ?
C109 C108 H10T 109.1 . . ?
C107 C108 H10T 109.1 . . ?
H10S C108 H10T 107.9 . . ?
C108 C109 C110 112.1(4) . . ?
C108 C109 H10U 109.2 . . ?
C110 C109 H10U 109.2 . . ?
C108 C109 H10V 109.2 . . ?
C110 C109 H10V 109.2 . . ?
H10U C109 H10V 107.9 . . ?
C109 C110 H11A 109.5 . . ?
C109 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C109 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C112 C111 N2S 116.0(3) . . ?
C112 C111 H11D 108.3 . . ?
N2S C111 H11D 108.3 . . ?
C112 C111 H11E 108.3 . . ?
N2S C111 H11E 108.3 . . ?
H11D C111 H11E 107.4 . . ?
C111 C112 C113 110.4(4) . . ?
C111 C112 H11F 109.6 . . ?
C113 C112 H11F 109.6 . . ?
C111 C112 H11G 109.6 . . ?
C113 C112 H11G 109.6 . . ?
H11F C112 H11G 108.1 . . ?
C114 C113 C112 112.3(5) . . ?
C114 C113 H11H 109.1 . . ?
C112 C113 H11H 109.1 . . ?
C114 C113 H11I 109.1 . . ?
C112 C113 H11I 109.1 . . ?
H11H C113 H11I 107.9 . . ?
C113 C114 H11J 109.5 . . ?
C113 C114 H11K 109.5 . . ?
H11J C114 H11K 109.5 . . ?
C113 C114 H11L 109.5 . . ?
H11J C114 H11L 109.5 . . ?
H11K C114 H11L 109.5 . . ?
C116 C115 N2S 116.3(3) . . ?
C116 C115 H11M 108.2 . . ?
N2S C115 H11M 108.2 . . ?
C116 C115 H11N 108.2 . . ?
N2S C115 H11N 108.2 . . ?
H11M C115 H11N 107.4 . . ?
C115 C116 C117 108.0(4) . . ?
C115 C116 H11O 110.1 . . ?
C117 C116 H11O 110.1 . . ?
C115 C116 H11P 110.1 . . ?
C117 C116 H11P 110.1 . . ?
H11O C116 H11P 108.4 . . ?
C118 C117 C116 114.9(6) . . ?
C118 C117 H11Q 108.5 . . ?
C116 C117 H11Q 108.5 . . ?
C118 C117 H11R 108.5 . . ?
C116 C117 H11R 108.5 . . ?
H11Q C117 H11R 107.5 . . ?
C117 C118 H11S 109.5 . . ?
C117 C118 H11T 109.5 . . ?
H11S C118 H11T 109.5 . . ?
C117 C118 H11U 109.5 . . ?
H11S C118 H11U 109.5 . . ?
H11T C118 H11U 109.5 . . ?
C120 C119 N2S 116.9(3) . . ?
C120 C119 H11V 108.1 . . ?
N2S C119 H11V 108.1 . . ?
C120 C119 H11W 108.1 . . ?
N2S C119 H11W 108.1 . . ?
H11V C119 H11W 107.3 . . ?
C121 C120 C119 110.3(3) . . ?
C121 C120 H12A 109.6 . . ?
C119 C120 H12A 109.6 . . ?
C121 C120 H12B 109.6 . . ?
C119 C120 H12B 109.6 . . ?
H12A C120 H12B 108.1 . . ?
C122 C121 C120 115.4(4) . . ?
C122 C121 H12C 108.4 . . ?
C120 C121 H12C 108.4 . . ?
C122 C121 H12D 108.4 . . ?
C120 C121 H12D 108.4 . . ?
H12C C121 H12D 107.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
C121 C122 H12G 109.5 . . ?
H12E C122 H12G 109.5 . . ?
H12F C122 H12G 109.5 . . ?
C54 O5 C57 118.4(4) . . ?
C64 O6 C67 117.3(3) . . ?
C74 O7 C77 118.0(4) . . ?
C87 O8 C84 116.6(4) . . ?
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 N7 2.109(3) . ?
Mo1 N1 2.123(3) . ?
Mo1 Mo2 2.1251(6) . ?
Mo1 N5 2.135(3) . ?
Mo1 N3 2.138(3) . ?
Mo2 N6 2.117(3) . ?
Mo2 N8 2.129(3) . ?
Mo2 N4 2.135(3) . ?
Mo2 N2 2.141(3) . ?
S1 C1 1.615(4) . ?
S2 C2 1.625(4) . ?
S3 C3 1.634(4) . ?
S4 C4 1.630(4) . ?
N1 C1 1.155(4) . ?
N1S C91 1.516(4) . ?
N1S C103 1.518(4) . ?
N1S C99 1.520(4) . ?
N1S C95 1.521(4) . ?
N2 C2 1.155(4) . ?
N2S C115 1.511(4) . ?
N2S C119 1.512(5) . ?
N2S C107 1.521(5) . ?
N2S C111 1.523(4) . ?
N3 C3 1.157(4) . ?
N4 C4 1.159(4) . ?
N5 C50 1.326(4) . ?
N5 C51 1.423(4) . ?
N6 C50 1.322(4) . ?
N6 C61 1.419(4) . ?
N7 C70 1.311(4) . ?
N7 C71 1.436(4) . ?
N8 C70 1.325(4) . ?
N8 C81 1.417(4) . ?
C50 H50A 0.9300 . ?
C51 C52 1.357(5) . ?
C51 C56 1.375(5) . ?
C52 C53 1.385(5) . ?
C52 H52A 0.9300 . ?
C53 C54 1.347(6) . ?
C53 H53A 0.9300 . ?
C54 C55 1.353(6) . ?
C54 O5 1.375(4) . ?
C55 C56 1.371(6) . ?
C55 H55A 0.9300 . ?
C56 H56A 0.9300 . ?
C57 O5 1.389(6) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C61 C66 1.382(5) . ?
C61 C62 1.391(5) . ?
C62 C63 1.379(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.379(5) . ?
C63 H63A 0.9300 . ?
C64 O6 1.371(4) . ?
C64 C65 1.375(5) . ?
C65 C66 1.381(5) . ?
C65 H65A 0.9300 . ?
C66 H66A 0.9300 . ?
C67 O6 1.423(5) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C70 H70A 0.9300 . ?
C71 C76 1.365(5) . ?
C71 C72 1.387(5) . ?
C72 C73 1.374(6) . ?
C72 H72A 0.9300 . ?
C73 C74 1.355(6) . ?
C73 H73A 0.9300 . ?
C74 C75 1.359(6) . ?
C74 O7 1.389(5) . ?
C75 C76 1.397(6) . ?
C75 H75A 0.9300 . ?
C76 H76A 0.9300 . ?
C77 O7 1.395(6) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C81 C86 1.372(5) . ?
C81 C82 1.397(5) . ?
C82 C83 1.357(5) . ?
C82 H82A 0.9300 . ?
C83 C84 1.380(6) . ?
C83 H83A 0.9300 . ?
C84 C85 1.374(6) . ?
C84 O8 1.380(5) . ?
C85 C86 1.387(5) . ?
C85 H85A 0.9300 . ?
C86 H86A 0.9300 . ?
C87 O8 1.349(6) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C91 C92 1.511(5) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C93 1.534(5) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C94 1.512(5) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C95 C96 1.522(5) . ?
C95 H95A 0.9700 . ?
C95 H95B 0.9700 . ?
C96 C97 1.536(6) . ?
C96 H96A 0.9700 . ?
C96 H96B 0.9700 . ?
C97 C98 1.452(6) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C99 C100 1.500(5) . ?
C99 H99A 0.9700 . ?
C99 H99B 0.9700 . ?
C100 C101 1.513(5) . ?
C100 H10A 0.9700 . ?
C100 H10B 0.9700 . ?
C101 C102 1.505(6) . ?
C101 H10C 0.9700 . ?
C101 H10D 0.9700 . ?
C102 H10E 0.9600 . ?
C102 H10F 0.9600 . ?
C102 H10G 0.9600 . ?
C103 C104 1.508(4) . ?
C103 H10H 0.9700 . ?
C103 H10I 0.9700 . ?
C104 C105 1.516(5) . ?
C104 H10J 0.9700 . ?
C104 H10K 0.9700 . ?
C105 C106 1.502(7) . ?
C105 H10L 0.9700 . ?
C105 H10M 0.9700 . ?
C106 H10N 0.9600 . ?
C106 H10O 0.9600 . ?
C106 H10P 0.9600 . ?
C107 C108 1.513(6) . ?
C107 H10Q 0.9700 . ?
C107 H10R 0.9700 . ?
C108 C109 1.471(6) . ?
C108 H10S 0.9700 . ?
C108 H10T 0.9700 . ?
C109 C110 1.515(6) . ?
C109 H10U 0.9700 . ?
C109 H10V 0.9700 . ?
C110 H11A 0.9600 . ?
C110 H11B 0.9600 . ?
C110 H11C 0.9600 . ?
C111 C112 1.504(6) . ?
C111 H11D 0.9700 . ?
C111 H11E 0.9700 . ?
C112 C113 1.517(6) . ?
C112 H11F 0.9700 . ?
C112 H11G 0.9700 . ?
C113 C114 1.496(7) . ?
C113 H11H 0.9700 . ?
C113 H11I 0.9700 . ?
C114 H11J 0.9600 . ?
C114 H11K 0.9600 . ?
C114 H11L 0.9600 . ?
C115 C116 1.489(6) . ?
C115 H11M 0.9700 . ?
C115 H11N 0.9700 . ?
C116 C117 1.552(6) . ?
C116 H11O 0.9700 . ?
C116 H11P 0.9700 . ?
C117 C118 1.392(7) . ?
C117 H11Q 0.9700 . ?
C117 H11R 0.9700 . ?
C118 H11S 0.9600 . ?
C118 H11T 0.9600 . ?
C118 H11U 0.9600 . ?
C119 C120 1.509(5) . ?
C119 H11V 0.9700 . ?
C119 H11W 0.9700 . ?
C120 C121 1.497(6) . ?
C120 H12A 0.9700 . ?
C120 H12B 0.9700 . ?
C121 C122 1.485(6) . ?
C121 H12C 0.9700 . ?
C121 H12D 0.9700 . ?
C122 H12E 0.9600 . ?
C122 H12F 0.9600 . ?
C122 H12G 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N7 Mo1 Mo2 N6 -86.89(10) . . . . ?
N1 Mo1 Mo2 N6 -175.36(11) . . . . ?
N5 Mo1 Mo2 N6 1.21(10) . . . . ?
N3 Mo1 Mo2 N6 91.85(11) . . . . ?
N7 Mo1 Mo2 N8 0.58(10) . . . . ?
N1 Mo1 Mo2 N8 -87.88(11) . . . . ?
N5 Mo1 Mo2 N8 88.68(10) . . . . ?
N3 Mo1 Mo2 N8 179.33(11) . . . . ?
N7 Mo1 Mo2 N4 -178.31(10) . . . . ?
N1 Mo1 Mo2 N4 93.23(11) . . . . ?
N5 Mo1 Mo2 N4 -90.21(11) . . . . ?
N3 Mo1 Mo2 N4 0.44(11) . . . . ?
N7 Mo1 Mo2 N2 92.99(11) . . . . ?
N1 Mo1 Mo2 N2 4.53(11) . . . . ?
N5 Mo1 Mo2 N2 -178.91(11) . . . . ?
N3 Mo1 Mo2 N2 -88.27(11) . . . . ?
N6 Mo2 N2 C2 -69.0(14) . . . . ?
Mo1 Mo2 N2 C2 111.4(13) . . . . ?
N8 Mo2 N2 C2 -155.7(13) . . . . ?
N4 Mo2 N2 C2 5.6(13) . . . . ?
N7 Mo1 N3 C3 -17.5(12) . . . . ?
N1 Mo1 N3 C3 62.2(10) . . . . ?
Mo2 Mo1 N3 C3 166.0(10) . . . . ?
N5 Mo1 N3 C3 -101.7(10) . . . . ?
N6 Mo2 N4 C4 96.2(8) . . . . ?
Mo1 Mo2 N4 C4 -171.2(8) . . . . ?
N8 Mo2 N4 C4 12.2(10) . . . . ?
N2 Mo2 N4 C4 -66.7(8) . . . . ?
N7 Mo1 N5 C50 88.1(2) . . . . ?
N1 Mo1 N5 C50 164.0(3) . . . . ?
Mo2 Mo1 N5 C50 -4.0(2) . . . . ?
N3 Mo1 N5 C50 -112.9(3) . . . . ?
N7 Mo1 N5 C51 -85.6(3) . . . . ?
N1 Mo1 N5 C51 -9.6(6) . . . . ?
Mo2 Mo1 N5 C51 -177.6(2) . . . . ?
N3 Mo1 N5 C51 73.5(3) . . . . ?
Mo1 Mo2 N6 C50 1.1(2) . . . . ?
N8 Mo2 N6 C50 -91.1(2) . . . . ?
N4 Mo2 N6 C50 107.9(2) . . . . ?
N2 Mo2 N6 C50 -178.5(3) . . . . ?
Mo1 Mo2 N6 C61 171.1(2) . . . . ?
N8 Mo2 N6 C61 78.9(2) . . . . ?
N4 Mo2 N6 C61 -82.2(2) . . . . ?
N2 Mo2 N6 C61 -8.6(5) . . . . ?
N1 Mo1 N7 C70 104.4(3) . . . . ?
Mo2 Mo1 N7 C70 0.8(2) . . . . ?
N5 Mo1 N7 C70 -91.3(2) . . . . ?
N3 Mo1 N7 C70 -175.9(3) . . . . ?
N1 Mo1 N7 C71 -84.5(3) . . . . ?
Mo2 Mo1 N7 C71 171.8(2) . . . . ?
N5 Mo1 N7 C71 79.7(3) . . . . ?
N3 Mo1 N7 C71 -4.9(5) . . . . ?
N6 Mo2 N8 C70 90.0(2) . . . . ?
Mo1 Mo2 N8 C70 -2.2(2) . . . . ?
N4 Mo2 N8 C70 174.6(3) . . . . ?
N2 Mo2 N8 C70 -107.7(2) . . . . ?
N6 Mo2 N8 C81 -82.9(2) . . . . ?
Mo1 Mo2 N8 C81 -175.1(2) . . . . ?
N4 Mo2 N8 C81 1.6(5) . . . . ?
N2 Mo2 N8 C81 79.4(2) . . . . ?
C61 N6 C50 N5 -174.9(3) . . . . ?
Mo2 N6 C50 N5 -4.5(4) . . . . ?
C51 N5 C50 N6 179.6(3) . . . . ?
Mo1 N5 C50 N6 5.7(4) . . . . ?
C50 N5 C51 C52 15.3(6) . . . . ?
Mo1 N5 C51 C52 -171.2(3) . . . . ?
C50 N5 C51 C56 -162.7(4) . . . . ?
Mo1 N5 C51 C56 10.8(5) . . . . ?
C56 C51 C52 C53 3.4(7) . . . . ?
N5 C51 C52 C53 -174.7(4) . . . . ?
C51 C52 C53 C54 -2.4(8) . . . . ?
C52 C53 C54 C55 0.4(8) . . . . ?
C52 C53 C54 O5 178.8(4) . . . . ?
C53 C54 C55 C56 0.5(9) . . . . ?
O5 C54 C55 C56 -178.0(5) . . . . ?
C54 C55 C56 C51 0.6(10) . . . . ?
C52 C51 C56 C55 -2.4(8) . . . . ?
N5 C51 C56 C55 175.8(5) . . . . ?
C50 N6 C61 C66 41.9(5) . . . . ?
Mo2 N6 C61 C66 -128.0(3) . . . . ?
C50 N6 C61 C62 -140.0(3) . . . . ?
Mo2 N6 C61 C62 50.1(4) . . . . ?
C66 C61 C62 C63 -1.9(5) . . . . ?
N6 C61 C62 C63 180.0(3) . . . . ?
C61 C62 C63 C64 1.3(6) . . . . ?
C62 C63 C64 O6 178.9(4) . . . . ?
C62 C63 C64 C65 -0.6(6) . . . . ?
O6 C64 C65 C66 -178.9(4) . . . . ?
C63 C64 C65 C66 0.6(6) . . . . ?
C64 C65 C66 C61 -1.3(6) . . . . ?
C62 C61 C66 C65 1.9(6) . . . . ?
N6 C61 C66 C65 180.0(3) . . . . ?
C71 N7 C70 N8 -174.4(3) . . . . ?
Mo1 N7 C70 N8 -2.7(4) . . . . ?
C81 N8 C70 N7 176.6(3) . . . . ?
Mo2 N8 C70 N7 3.3(4) . . . . ?
C70 N7 C71 C76 -128.5(4) . . . . ?
Mo1 N7 C71 C76 60.4(5) . . . . ?
C70 N7 C71 C72 53.3(5) . . . . ?
Mo1 N7 C71 C72 -117.9(4) . . . . ?
C76 C71 C72 C73 1.7(8) . . . . ?
N7 C71 C72 C73 -180.0(5) . . . . ?
C71 C72 C73 C74 1.8(9) . . . . ?
C72 C73 C74 C75 -3.7(9) . . . . ?
C72 C73 C74 O7 176.7(5) . . . . ?
C73 C74 C75 C76 2.2(8) . . . . ?
O7 C74 C75 C76 -178.2(5) . . . . ?
C72 C71 C76 C75 -3.2(7) . . . . ?
N7 C71 C76 C75 178.5(4) . . . . ?
C74 C75 C76 C71 1.4(7) . . . . ?
C70 N8 C81 C86 155.2(3) . . . . ?
Mo2 N8 C81 C86 -32.0(4) . . . . ?
C70 N8 C81 C82 -27.0(5) . . . . ?
Mo2 N8 C81 C82 145.8(3) . . . . ?
C86 C81 C82 C83 -2.7(5) . . . . ?
N8 C81 C82 C83 179.5(3) . . . . ?
C81 C82 C83 C84 0.5(6) . . . . ?
C82 C83 C84 C85 2.5(6) . . . . ?
C82 C83 C84 O8 -179.0(4) . . . . ?
C83 C84 C85 C86 -3.3(6) . . . . ?
O8 C84 C85 C86 178.4(4) . . . . ?
C82 C81 C86 C85 1.9(5) . . . . ?
N8 C81 C86 C85 179.7(3) . . . . ?
C84 C85 C86 C81 1.1(6) . . . . ?
C103 N1S C91 C92 60.2(4) . . . . ?
C99 N1S C91 C92 -178.6(3) . . . . ?
C95 N1S C91 C92 -57.7(4) . . . . ?
N1S C91 C92 C93 175.9(3) . . . . ?
C91 C92 C93 C94 -66.4(4) . . . . ?
C91 N1S C95 C96 -54.7(4) . . . . ?
C103 N1S C95 C96 -176.4(3) . . . . ?
C99 N1S C95 C96 62.7(4) . . . . ?
N1S C95 C96 C97 -160.7(3) . . . . ?
C95 C96 C97 C98 -57.2(6) . . . . ?
C91 N1S C99 C100 175.2(3) . . . . ?
C103 N1S C99 C100 -63.2(4) . . . . ?
C95 N1S C99 C100 54.3(4) . . . . ?
N1S C99 C100 C101 -179.4(3) . . . . ?
C99 C100 C101 C102 177.1(4) . . . . ?
C91 N1S C103 C104 57.7(4) . . . . ?
C99 N1S C103 C104 -60.1(4) . . . . ?
C95 N1S C103 C104 179.0(3) . . . . ?
N1S C103 C104 C105 -179.1(3) . . . . ?
C103 C104 C105 C106 67.6(5) . . . . ?
C115 N2S C107 C108 178.4(4) . . . . ?
C119 N2S C107 C108 -61.2(4) . . . . ?
C111 N2S C107 C108 57.1(4) . . . . ?
N2S C107 C108 C109 174.2(4) . . . . ?
C107 C108 C109 C110 175.9(4) . . . . ?
C115 N2S C111 C112 -59.1(5) . . . . ?
C119 N2S C111 C112 179.9(3) . . . . ?
C107 N2S C111 C112 58.8(4) . . . . ?
N2S C111 C112 C113 -174.2(3) . . . . ?
C111 C112 C113 C114 179.7(4) . . . . ?
C119 N2S C115 C116 59.0(4) . . . . ?
C107 N2S C115 C116 179.7(3) . . . . ?
C111 N2S C115 C116 -59.4(4) . . . . ?
N2S C115 C116 C117 -173.1(4) . . . . ?
C115 C116 C117 C118 -175.7(5) . . . . ?
C115 N2S C119 C120 59.6(5) . . . . ?
C107 N2S C119 C120 -57.8(4) . . . . ?
C111 N2S C119 C120 -178.8(3) . . . . ?
N2S C119 C120 C121 -178.0(4) . . . . ?
C119 C120 C121 C122 -179.4(5) . . . . ?
C53 C54 O5 C57 1.8(7) . . . . ?
C55 C54 O5 C57 -179.8(5) . . . . ?
C65 C64 O6 C67 -4.5(6) . . . . ?
C63 C64 O6 C67 176.0(4) . . . . ?
C73 C74 O7 C77 -172.1(5) . . . . ?
C75 C74 O7 C77 8.3(8) . . . . ?
C85 C84 O8 C87 -11.5(7) . . . . ?
C83 C84 O8 C87 170.1(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139127400
