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#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/79/4307945.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_4307945
loop_
_publ_author_name
'F. Albert Cotton'
'Zhong Li'
'Carlos A. Murillo'
'Xiaoping Wang'
'Rongmin Yu'
'Qinliang Zhao'
_publ_section_title
;
Crystal-to-Crystal Oxidative Deprotonation of a Di(μ-hydroxo) to a
Di(μ-oxo) Dimer of Dimolybdenum Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3245
_journal_page_last               3250
_journal_paper_doi               10.1021/ic062443v
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C90 H90 Mo4 N12 O14, 1.5(CH2Cl2)'
_chemical_formula_sum            'C91.5 H93 Cl3 Mo4 N12 O14'
_chemical_formula_weight         2074.89
_chemical_name_common            '[Mo2(DAniF)3]2(OH)2,1.5CH2Cl2'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.055(2)
_cell_angle_beta                 88.116(2)
_cell_angle_gamma                93.027(2)
_cell_formula_units_Z            2
_cell_length_a                   14.8348(17)
_cell_length_b                   17.3985(19)
_cell_length_c                   17.809(2)
_cell_measurement_reflns_used    16810
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.530
_cell_measurement_theta_min      2.177
_cell_volume                     4585.0(9)
_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  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28833
_diffrn_reflns_theta_full        25.55
_diffrn_reflns_theta_max         25.55
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.8629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2114
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.395
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1140
_refine_ls_number_reflns         16810
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0489
_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)+(0.0799P)²+9.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                12573
_reflns_number_total             16810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_01.cif
_cod_data_source_block           xl1-1.5CH2Cl2-1
_cod_original_cell_volume        4585.1(9)
_cod_original_formula_sum        'C91.50 H93 Cl3 Mo4 N12 O14'
_cod_database_code               4307945
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 0.62130(3) 0.97269(2) -0.07432(2) 0.03187(11) Uani 1 1 d . . .
Mo2 Mo 0.49675(3) 0.96602(2) -0.12816(2) 0.03113(11) Uani 1 1 d . . .
Mo3 Mo 0.51191(3) 0.51506(2) 0.37241(2) 0.03410(11) Uani 1 1 d . . .
Mo4 Mo 0.63276(3) 0.50762(2) 0.42990(2) 0.03478(12) Uani 1 1 d . . .
N1 N 0.6388(3) 1.0951(2) -0.0933(2) 0.0412(10) Uani 1 1 d . . .
N2 N 0.5025(3) 1.0865(2) -0.1524(2) 0.0386(9) Uani 1 1 d . . .
N3 N 0.6947(3) 0.9516(2) -0.1772(2) 0.0395(9) Uani 1 1 d . . .
N4 N 0.5597(3) 0.9468(2) -0.2354(2) 0.0379(9) Uani 1 1 d . . .
N5 N 0.6059(3) 0.8529(2) -0.0449(2) 0.0387(9) Uani 1 1 d . . .
N6 N 0.4714(3) 0.8456(2) -0.1064(2) 0.0383(9) Uani 1 1 d . . .
N7 N 0.5111(3) 0.6377(2) 0.3942(3) 0.0467(11) Uani 1 1 d . . .
N8 N 0.6439(3) 0.6292(2) 0.4575(3) 0.0470(11) Uani 1 1 d . . .
N9 N 0.5830(3) 0.5306(3) 0.2672(2) 0.0448(10) Uani 1 1 d . . .
N10 N 0.7136(3) 0.5246(2) 0.3307(2) 0.0424(10) Uani 1 1 d . . .
N11 N 0.4949(3) 0.3925(2) 0.3541(3) 0.0425(10) Uani 1 1 d . . .
N12 N 0.6286(3) 0.3848(2) 0.4149(3) 0.0435(10) Uani 1 1 d . . .
O22 O 0.2542(4) 1.2152(3) -0.3331(4) 0.1034(19) Uani 1 1 d . . .
O3 O 1.0703(3) 1.0026(3) -0.1801(3) 0.0924(17) Uani 1 1 d . . .
O4 O 0.3500(3) 1.0047(3) -0.4798(2) 0.0646(11) Uani 1 1 d . . .
O5 O 0.8632(5) 0.7037(5) 0.1104(4) 0.131(3) Uani 1 1 d . . .
O6 O 0.1806(3) 0.6634(3) -0.2212(3) 0.0874(16) Uani 1 1 d . . .
O7 O 0.2289(3) 0.8112(2) 0.3045(3) 0.0717(13) Uani 1 1 d . . .
O8 O 0.9234(3) 0.7541(3) 0.6354(3) 0.0834(15) Uani 1 1 d . . .
O9 O 0.4064(4) 0.5973(3) 0.0062(3) 0.0840(15) Uani 1 1 d . . .
O10 O 1.0871(3) 0.5847(3) 0.3323(3) 0.0830(15) Uani 1 1 d . . .
O11 O 0.2160(3) 0.2543(3) 0.1837(3) 0.0715(13) Uani 1 1 d . . .
O12 O 0.9129(3) 0.2078(3) 0.4924(3) 0.0923(17) Uani 1 1 d . . .
O1 O 0.6021(2) 1.0113(3) 0.0407(2) 0.0576(10) Uani 1 1 d . . .
O2 O 0.5956(3) 0.4928(3) 0.5455(2) 0.0784(15) Uani 1 1 d . . .
C10 C 0.5750(3) 1.1281(3) -0.1294(3) 0.0440(12) Uani 1 1 d . . .
H10A H 0.5810 1.1810 -0.1388 0.053 Uiso 1 1 calc R . .
C11 C 0.71167(19) 1.14472(17) -0.0631(2) 0.0438(12) Uani 1 1 d G A .
C12 C 0.7022(2) 1.22190(18) -0.0431(2) 0.0512(13) Uani 1 1 d G . .
H12 H 0.6463 1.2440 -0.0479 0.061 Uiso 1 1 calc R . .
C13 C 0.7754(3) 1.26644(16) -0.0160(2) 0.0666(17) Uani 1 1 d G A .
H13 H 0.7690 1.3186 -0.0025 0.080 Uiso 1 1 calc R . .
C14 C 0.8581(2) 1.2338(2) -0.0089(2) 0.072(2) Uani 1 1 d GD . .
C15 C 0.86759(19) 1.1566(2) -0.0289(2) 0.0726(19) Uani 1 1 d G A .
H15 H 0.9235 1.1345 -0.0241 0.087 Uiso 1 1 calc R . .
C16 C 0.7944(2) 1.11207(17) -0.0560(2) 0.0587(15) Uani 1 1 d G . .
H16 H 0.8008 1.0599 -0.0695 0.070 Uiso 1 1 calc R A .
O21 O 0.9412(7) 1.2626(5) 0.0210(8) 0.082(3) Uani 0.581(9) 1 d PD A 1
C17 C 0.9449(10) 1.3441(6) 0.0284(9) 0.104(4) Uani 0.581(9) 1 d PD A 1
H17D H 0.8936 1.3638 0.0044 0.156 Uiso 0.581(9) 1 calc PR A 1
H17E H 1.0004 1.3647 0.0048 0.156 Uiso 0.581(9) 1 calc PR A 1
H17F H 0.9433 1.3595 0.0813 0.156 Uiso 0.581(9) 1 calc PR A 1
O21A O 0.9169(9) 1.2956(7) 0.0115(13) 0.082(3) Uani 0.419(9) 1 d PD A 2
C17A C 1.0051(9) 1.2690(11) 0.0149(13) 0.104(4) Uani 0.419(9) 1 d PD A 2
H17A H 1.0423 1.3057 0.0442 0.156 Uiso 0.419(9) 1 calc PR A 2
H17B H 1.0312 1.2637 -0.0356 0.156 Uiso 0.419(9) 1 calc PR A 2
H17C H 1.0024 1.2194 0.0384 0.156 Uiso 0.419(9) 1 calc PR A 2
C21 C 0.4394(4) 1.1206(3) -0.1969(3) 0.0421(11) Uani 1 1 d . . .
C22 C 0.4500(5) 1.1939(3) -0.2249(4) 0.0662(18) Uani 1 1 d . . .
H22B H 0.5020 1.2248 -0.2136 0.079 Uiso 1 1 calc R . .
C23 C 0.3857(5) 1.2221(4) -0.2689(4) 0.077(2) Uani 1 1 d . . .
H23A H 0.3943 1.2724 -0.2862 0.093 Uiso 1 1 calc R . .
C24 C 0.3110(5) 1.1797(4) -0.2879(4) 0.0661(18) Uani 1 1 d . . .
C25 C 0.2985(4) 1.1055(4) -0.2623(4) 0.0604(15) Uani 1 1 d . . .
H25A H 0.2471 1.0746 -0.2752 0.072 Uiso 1 1 calc R . .
C26 C 0.3630(4) 1.0778(3) -0.2172(3) 0.0513(13) Uani 1 1 d . . .
H26A H 0.3541 1.0276 -0.1997 0.062 Uiso 1 1 calc R . .
C27 C 0.1838(6) 1.1732(6) -0.3632(5) 0.109(3) Uani 1 1 d . . .
H27A H 0.1497 1.2059 -0.3935 0.163 Uiso 1 1 calc R . .
H27B H 0.1450 1.1525 -0.3231 0.163 Uiso 1 1 calc R . .
H27C H 0.2065 1.1312 -0.3945 0.163 Uiso 1 1 calc R . .
C30 C 0.6487(3) 0.9497(3) -0.2398(3) 0.0421(11) Uani 1 1 d . . .
H30A H 0.6792 0.9504 -0.2869 0.050 Uiso 1 1 calc R . .
C31 C 0.7906(3) 0.9593(3) -0.1821(3) 0.0422(11) Uani 1 1 d . . .
C32 C 0.8368(4) 1.0079(4) -0.2319(3) 0.0557(14) Uani 1 1 d . . .
H32A H 0.8043 1.0331 -0.2673 0.067 Uiso 1 1 calc R . .
C33 C 0.9298(4) 1.0200(4) -0.2304(4) 0.0673(18) Uani 1 1 d . . .
H33A H 0.9600 1.0525 -0.2652 0.081 Uiso 1 1 calc R . .
C34 C 0.9784(4) 0.9842(4) -0.1776(4) 0.0645(17) Uani 1 1 d . . .
C35 C 0.9342(4) 0.9353(3) -0.1282(4) 0.0563(14) Uani 1 1 d . . .
H35A H 0.9667 0.9108 -0.0923 0.068 Uiso 1 1 calc R . .
C36 C 0.8407(4) 0.9222(3) -0.1316(3) 0.0487(13) Uani 1 1 d . . .
H36A H 0.8110 0.8874 -0.0988 0.058 Uiso 1 1 calc R . .
C37 C 1.1200(5) 0.9757(5) -0.1220(5) 0.098(3) Uani 1 1 d . . .
H37A H 1.1828 0.9934 -0.1283 0.147 Uiso 1 1 calc R . .
H37B H 1.1156 0.9198 -0.1234 0.147 Uiso 1 1 calc R . .
H37C H 1.0961 0.9950 -0.0740 0.147 Uiso 1 1 calc R . .
C41 C 0.5114(3) 0.9593(3) -0.3023(3) 0.0391(11) Uani 1 1 d . . .
C42 C 0.5288(4) 1.0253(3) -0.3419(3) 0.0471(12) Uani 1 1 d . . .
H42A H 0.5765 1.0598 -0.3275 0.057 Uiso 1 1 calc R . .
C43 C 0.4780(4) 1.0422(3) -0.4024(3) 0.0509(13) Uani 1 1 d . . .
H43A H 0.4917 1.0871 -0.4293 0.061 Uiso 1 1 calc R . .
C44 C 0.4072(4) 0.9924(3) -0.4226(3) 0.0501(13) Uani 1 1 d . . .
C45 C 0.3893(4) 0.9245(3) -0.3842(3) 0.0485(13) Uani 1 1 d . . .
H45A H 0.3421 0.8896 -0.3990 0.058 Uiso 1 1 calc R . .
C46 C 0.4415(4) 0.9086(3) -0.3238(3) 0.0449(12) Uani 1 1 d . . .
H46A H 0.4292 0.8631 -0.2976 0.054 Uiso 1 1 calc R . .
C47 C 0.3578(5) 1.0782(4) -0.5124(4) 0.076(2) Uani 1 1 d . . .
H47A H 0.3146 1.0800 -0.5520 0.113 Uiso 1 1 calc R . .
H47B H 0.4184 1.0872 -0.5333 0.113 Uiso 1 1 calc R . .
H47C H 0.3455 1.1177 -0.4742 0.113 Uiso 1 1 calc R . .
C50 C 0.5316(3) 0.8133(3) -0.0665(3) 0.0400(11) Uani 1 1 d . . .
H50A H 0.5217 0.7617 -0.0532 0.048 Uiso 1 1 calc R . .
C51 C 0.6707(3) 0.8136(3) -0.0054(3) 0.0458(13) Uani 1 1 d . . .
C52 C 0.6862(4) 0.7356(4) -0.0203(4) 0.0662(18) Uani 1 1 d . . .
H52A H 0.6539 0.7074 -0.0576 0.079 Uiso 1 1 calc R . .
C53 C 0.7499(5) 0.7005(5) 0.0206(5) 0.091(3) Uani 1 1 d . . .
H53A H 0.7585 0.6476 0.0128 0.109 Uiso 1 1 calc R . .
C54 C 0.8016(6) 0.7439(6) 0.0736(5) 0.093(3) Uani 1 1 d . . .
C55 C 0.7871(6) 0.8188(6) 0.0865(4) 0.099(3) Uani 1 1 d . . .
H55A H 0.8211 0.8475 0.1224 0.119 Uiso 1 1 calc R . .
C56 C 0.7224(4) 0.8540(4) 0.0473(4) 0.0693(18) Uani 1 1 d . . .
H56A H 0.7135 0.9066 0.0568 0.083 Uiso 1 1 calc R . .
C57 C 0.9315(8) 0.7558(8) 0.1568(7) 0.160(5) Uani 1 1 d . . .
H57A H 0.9734 0.7237 0.1802 0.240 Uiso 1 1 calc R . .
H57B H 0.8989 0.7848 0.1954 0.240 Uiso 1 1 calc R . .
H57C H 0.9646 0.7911 0.1237 0.240 Uiso 1 1 calc R . .
C61 C 0.3972(3) 0.7992(3) -0.1344(3) 0.0398(11) Uani 1 1 d . . .
C62 C 0.3177(4) 0.8327(3) -0.1499(3) 0.0513(13) Uani 1 1 d . . .
H62A H 0.3134 0.8859 -0.1408 0.062 Uiso 1 1 calc R . .
C63 C 0.2434(4) 0.7897(4) -0.1788(4) 0.0635(16) Uani 1 1 d . . .
H63A H 0.1900 0.8139 -0.1882 0.076 Uiso 1 1 calc R . .
C64 C 0.2490(4) 0.7117(4) -0.1933(4) 0.0621(16) Uani 1 1 d . . .
C65 C 0.3287(4) 0.6777(4) -0.1815(4) 0.0604(16) Uani 1 1 d . . .
H65A H 0.3341 0.6251 -0.1937 0.073 Uiso 1 1 calc R . .
C66 C 0.4012(4) 0.7205(3) -0.1516(3) 0.0506(13) Uani 1 1 d . . .
H66A H 0.4545 0.6959 -0.1426 0.061 Uiso 1 1 calc R . .
C67 C 0.0974(5) 0.6968(6) -0.2344(5) 0.105(3) Uani 1 1 d . . .
H67A H 0.0546 0.6574 -0.2535 0.157 Uiso 1 1 calc R . .
H67B H 0.1073 0.7367 -0.2709 0.157 Uiso 1 1 calc R . .
H67C H 0.0735 0.7192 -0.1877 0.157 Uiso 1 1 calc R . .
C70 C 0.5789(4) 0.6707(3) 0.4328(3) 0.0510(14) Uani 1 1 d . . .
H70A H 0.5809 0.7242 0.4428 0.061 Uiso 1 1 calc R . .
C71 C 0.4414(4) 0.6842(3) 0.3719(3) 0.0469(13) Uani 1 1 d . . .
C72 C 0.3927(4) 0.6600(3) 0.3088(4) 0.0550(14) Uani 1 1 d . . .
H72A H 0.4081 0.6147 0.2822 0.066 Uiso 1 1 calc R . .
C73 C 0.3220(4) 0.7012(3) 0.2843(4) 0.0558(14) Uani 1 1 d . . .
H73A H 0.2908 0.6841 0.2413 0.067 Uiso 1 1 calc R . .
C74 C 0.2981(4) 0.7665(3) 0.3233(4) 0.0536(15) Uani 1 1 d . . .
C75 C 0.3451(4) 0.7913(3) 0.3867(4) 0.0551(15) Uani 1 1 d . . .
H75A H 0.3295 0.8368 0.4130 0.066 Uiso 1 1 calc R . .
C76 C 0.4144(3) 0.7499(3) 0.4114(3) 0.0474(13) Uani 1 1 d . . .
H76A H 0.4439 0.7663 0.4556 0.057 Uiso 1 1 calc R . .
C77 C 0.1743(5) 0.7813(4) 0.2433(4) 0.078(2) Uani 1 1 d . . .
H77A H 0.1275 0.8167 0.2347 0.117 Uiso 1 1 calc R . .
H77B H 0.1466 0.7315 0.2559 0.117 Uiso 1 1 calc R . .
H77C H 0.2120 0.7758 0.1981 0.117 Uiso 1 1 calc R . .
C81 C 0.7123(4) 0.6659(3) 0.5019(3) 0.0440(12) Uani 1 1 d . . .
C82 C 0.7947(4) 0.6312(4) 0.5047(3) 0.0582(15) Uani 1 1 d . . .
H82A H 0.8036 0.5856 0.4760 0.070 Uiso 1 1 calc R . .
C83 C 0.8642(4) 0.6624(4) 0.5489(4) 0.0646(17) Uani 1 1 d . . .
H83A H 0.9192 0.6380 0.5497 0.077 Uiso 1 1 calc R . .
C84 C 0.8523(4) 0.7293(4) 0.5919(3) 0.0577(15) Uani 1 1 d . . .
C85 C 0.7705(4) 0.7636(3) 0.5912(3) 0.0551(14) Uani 1 1 d . . .
H85A H 0.7615 0.8089 0.6204 0.066 Uiso 1 1 calc R . .
C86 C 0.7015(4) 0.7314(3) 0.5477(3) 0.0475(13) Uani 1 1 d . . .
H86A H 0.6457 0.7547 0.5491 0.057 Uiso 1 1 calc R . .
C87 C 0.9196(6) 0.8266(5) 0.6724(5) 0.102(3) Uani 1 1 d . . .
H87A H 0.9735 0.8369 0.7012 0.152 Uiso 1 1 calc R . .
H87B H 0.8668 0.8270 0.7060 0.152 Uiso 1 1 calc R . .
H87C H 0.9158 0.8660 0.6357 0.152 Uiso 1 1 calc R . .
C90 C 0.6711(4) 0.5351(3) 0.2675(3) 0.0492(13) Uani 1 1 d . . .
H90A H 0.7046 0.5456 0.2230 0.059 Uiso 1 1 calc R . .
C91 C 0.5409(4) 0.5444(3) 0.1978(3) 0.0470(12) Uani 1 1 d . . .
C92 C 0.4739(4) 0.4940(3) 0.1716(3) 0.0551(14) Uani 1 1 d . . .
H92A H 0.4589 0.4488 0.1975 0.066 Uiso 1 1 calc R . .
C93 C 0.4271(5) 0.5090(4) 0.1066(3) 0.0623(16) Uani 1 1 d . . .
H93A H 0.3816 0.4738 0.0890 0.075 Uiso 1 1 calc R . .
C94 C 0.4485(5) 0.5756(4) 0.0690(3) 0.0641(17) Uani 1 1 d . . .
C95 C 0.5170(5) 0.6255(4) 0.0944(4) 0.0694(18) Uani 1 1 d . . .
H95A H 0.5330 0.6702 0.0680 0.083 Uiso 1 1 calc R . .
C96 C 0.5625(4) 0.6103(4) 0.1584(3) 0.0607(16) Uani 1 1 d . . .
H96A H 0.6085 0.6452 0.1753 0.073 Uiso 1 1 calc R . .
C97 C 0.3409(7) 0.5450(5) -0.0235(4) 0.099(3) Uani 1 1 d . . .
H97A H 0.3161 0.5661 -0.0676 0.148 Uiso 1 1 calc R . .
H97B H 0.2930 0.5357 0.0139 0.148 Uiso 1 1 calc R . .
H97C H 0.3682 0.4969 -0.0376 0.148 Uiso 1 1 calc R . .
C101 C 0.8090(4) 0.5371(3) 0.3297(3) 0.0475(12) Uani 1 1 d . . .
C102 C 0.8487(4) 0.6082(4) 0.3082(4) 0.0682(18) Uani 1 1 d . . .
H10B H 0.8126 0.6468 0.2922 0.082 Uiso 1 1 calc R . .
C103 C 0.9410(4) 0.6211(5) 0.3107(4) 0.078(2) Uani 1 1 d . . .
H10C H 0.9674 0.6691 0.2970 0.093 Uiso 1 1 calc R . .
C104 C 0.9957(4) 0.5643(4) 0.3333(4) 0.0639(16) Uani 1 1 d . . .
C105 C 0.9566(4) 0.4955(4) 0.3565(4) 0.0621(16) Uani 1 1 d . . .
H10D H 0.9929 0.4575 0.3737 0.075 Uiso 1 1 calc R . .
C106 C 0.8631(4) 0.4819(3) 0.3548(4) 0.0571(15) Uani 1 1 d . . .
H10E H 0.8367 0.4346 0.3708 0.069 Uiso 1 1 calc R . .
C107 C 1.1431(5) 0.5268(5) 0.3500(5) 0.096(3) Uani 1 1 d . . .
H10F H 1.2055 0.5467 0.3485 0.145 Uiso 1 1 calc R . .
H10G H 1.1359 0.4841 0.3137 0.145 Uiso 1 1 calc R . .
H10H H 1.1271 0.5091 0.3999 0.145 Uiso 1 1 calc R . .
C110 C 0.5592(4) 0.3510(3) 0.3811(3) 0.0459(12) Uani 1 1 d . . .
H11A H 0.5545 0.2970 0.3759 0.055 Uiso 1 1 calc R . .
C111 C 0.4234(3) 0.3550(3) 0.3128(3) 0.0405(11) Uani 1 1 d . . .
C112 C 0.3443(4) 0.3928(3) 0.3056(4) 0.0520(14) Uani 1 1 d . . .
H11B H 0.3378 0.4406 0.3310 0.062 Uiso 1 1 calc R . .
C113 C 0.2743(4) 0.3621(3) 0.2619(4) 0.0552(14) Uani 1 1 d . . .
H11C H 0.2222 0.3898 0.2568 0.066 Uiso 1 1 calc R . .
C114 C 0.2813(4) 0.2913(3) 0.2262(3) 0.0521(13) Uani 1 1 d . . .
C115 C 0.3594(4) 0.2517(3) 0.2336(3) 0.0502(13) Uani 1 1 d . . .
H11D H 0.3649 0.2033 0.2093 0.060 Uiso 1 1 calc R . .
C116 C 0.4285(3) 0.2832(3) 0.2764(3) 0.0424(11) Uani 1 1 d . . .
H11E H 0.4806 0.2555 0.2811 0.051 Uiso 1 1 calc R . .
C117 C 0.1387(5) 0.2940(5) 0.1708(5) 0.099(3) Uani 1 1 d . . .
H11F H 0.0981 0.2619 0.1399 0.149 Uiso 1 1 calc R . .
H11G H 0.1559 0.3410 0.1450 0.149 Uiso 1 1 calc R . .
H11H H 0.1085 0.3067 0.2184 0.149 Uiso 1 1 calc R . .
C121 C 0.7001(3) 0.3383(3) 0.4349(3) 0.0463(13) Uani 1 1 d . . .
C122 C 0.7489(4) 0.3602(3) 0.4982(4) 0.0601(16) Uani 1 1 d . . .
H12B H 0.7331 0.4039 0.5274 0.072 Uiso 1 1 calc R . .
C123 C 0.8206(4) 0.3183(4) 0.5188(4) 0.0637(17) Uani 1 1 d . . .
H12C H 0.8531 0.3334 0.5618 0.076 Uiso 1 1 calc R . .
C124 C 0.8438(4) 0.2549(4) 0.4763(4) 0.0669(19) Uani 1 1 d . . .
C125 C 0.7977(4) 0.2336(4) 0.4120(4) 0.0652(17) Uani 1 1 d . . .
H12D H 0.8152 0.1910 0.3821 0.078 Uiso 1 1 calc R . .
C126 C 0.7258(4) 0.2752(3) 0.3916(4) 0.0536(14) Uani 1 1 d . . .
H12E H 0.6942 0.2603 0.3481 0.064 Uiso 1 1 calc R . .
C127 C 0.9602(5) 0.2268(6) 0.5595(5) 0.108(3) Uani 1 1 d . . .
H12F H 1.0067 0.1905 0.5651 0.162 Uiso 1 1 calc R . .
H12G H 0.9182 0.2244 0.6024 0.162 Uiso 1 1 calc R . .
H12H H 0.9878 0.2785 0.5567 0.162 Uiso 1 1 calc R . .
Cl1 Cl 0.8869(3) 0.9563(3) 0.5139(3) 0.1138(17) Uani 0.50 1 d PD . .
C1S C 0.8638(9) 1.0384(6) 0.4657(5) 0.068(4) Uani 0.50 1 d PD . .
H1S1 H 0.9003 1.0825 0.4858 0.082 Uiso 0.50 1 calc PR . .
H1S2 H 0.8001 1.0492 0.4742 0.082 Uiso 0.50 1 calc PR . .
Cl2 Cl 0.8868(2) 1.02789(19) 0.3680(2) 0.0765(10) Uani 0.50 1 d PD . .
Cl4 Cl 0.0477(5) 0.5019(7) 0.1440(5) 0.162(3) Uani 0.587(5) 1 d PD B 1
C2S C -0.0695(7) 0.5024(16) 0.1527(7) 0.172(8) Uani 0.587(5) 1 d PD B 1
H2S1 H -0.0927 0.4540 0.1744 0.206 Uiso 0.587(5) 1 calc PR B 1
H2S2 H -0.0860 0.5446 0.1876 0.206 Uiso 0.587(5) 1 calc PR B 1
Cl3 Cl -0.1203(5) 0.5132(4) 0.0684(5) 0.203(3) Uani 0.587(5) 1 d PD B 1
Cl6 Cl 0.2182(5) 0.5551(6) 0.1517(4) 0.162(3) Uani 0.413(5) 1 d PD B 2
C3S C 0.1032(9) 0.5741(10) 0.1405(18) 0.172(8) Uani 0.413(5) 1 d PD B 2
H3S1 H 0.0972 0.6035 0.0951 0.206 Uiso 0.413(5) 1 calc PR B 2
H3S2 H 0.0812 0.6049 0.1838 0.206 Uiso 0.413(5) 1 calc PR B 2
Cl5 Cl 0.0379(8) 0.4846(10) 0.1329(12) 0.203(3) Uani 0.413(5) 1 d PD B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Mo2 Mo1 N3 92.34(11) . . ?
Mo2 Mo1 O1 109.86(10) . . ?
N3 Mo1 O1 156.40(15) . . ?
Mo2 Mo1 N5 91.74(11) . . ?
N3 Mo1 N5 95.29(15) . . ?
O1 Mo1 N5 92.03(16) . . ?
Mo2 Mo1 N1 91.38(11) . . ?
N3 Mo1 N1 88.63(16) . . ?
O1 Mo1 N1 83.10(17) . . ?
N5 Mo1 N1 174.89(16) . . ?
Mo1 Mo2 N4 92.36(11) . . ?
Mo1 Mo2 O1 105.03(10) . 2_675 ?
N4 Mo2 O1 162.38(15) . 2_675 ?
Mo1 Mo2 N2 93.95(11) . . ?
N4 Mo2 N2 87.24(16) . . ?
O1 Mo2 N2 88.71(17) 2_675 . ?
Mo1 Mo2 N6 93.51(11) . . ?
N4 Mo2 N6 94.96(15) . . ?
O1 Mo2 N6 86.93(16) 2_675 . ?
N2 Mo2 N6 172.13(15) . . ?
Mo4 Mo3 O2 106.83(11) . 2_666 ?
Mo4 Mo3 N9 92.23(12) . . ?
O2 Mo3 N9 160.81(16) 2_666 . ?
Mo4 Mo3 N11 93.28(11) . . ?
O2 Mo3 N11 88.1(2) 2_666 . ?
N9 Mo3 N11 93.07(17) . . ?
Mo4 Mo3 N7 91.96(11) . . ?
O2 Mo3 N7 85.7(2) 2_666 . ?
N9 Mo3 N7 91.58(18) . . ?
N11 Mo3 N7 172.84(16) . . ?
Mo3 Mo4 N10 92.56(11) . . ?
Mo3 Mo4 O2 106.75(11) . . ?
N10 Mo4 O2 160.58(16) . . ?
Mo3 Mo4 N12 91.96(11) . . ?
N10 Mo4 N12 93.00(17) . . ?
O2 Mo4 N12 88.4(2) . . ?
Mo3 Mo4 N8 93.59(11) . . ?
N10 Mo4 N8 90.52(17) . . ?
O2 Mo4 N8 86.4(2) . . ?
N12 Mo4 N8 173.28(17) . . ?
C10 N1 C11 117.6(4) . . ?
C10 N1 Mo1 118.0(3) . . ?
C11 N1 Mo1 124.1(3) . . ?
C10 N2 C21 119.5(4) . . ?
C10 N2 Mo2 116.5(3) . . ?
C21 N2 Mo2 123.7(3) . . ?
C30 N3 C31 119.2(4) . . ?
C30 N3 Mo1 117.1(3) . . ?
C31 N3 Mo1 121.8(3) . . ?
C30 N4 C41 118.4(4) . . ?
C30 N4 Mo2 117.8(3) . . ?
C41 N4 Mo2 119.8(3) . . ?
C50 N5 C51 118.1(4) . . ?
C50 N5 Mo1 117.4(3) . . ?
C51 N5 Mo1 124.5(3) . . ?
C50 N6 C61 118.9(4) . . ?
C50 N6 Mo2 116.5(3) . . ?
C61 N6 Mo2 124.6(3) . . ?
C70 N7 C71 118.7(4) . . ?
C70 N7 Mo3 117.4(3) . . ?
C71 N7 Mo3 123.9(3) . . ?
C70 N8 C81 119.2(4) . . ?
C70 N8 Mo4 116.1(3) . . ?
C81 N8 Mo4 124.7(3) . . ?
C90 N9 C91 117.6(4) . . ?
C90 N9 Mo3 117.5(4) . . ?
C91 N9 Mo3 124.5(3) . . ?
C90 N10 C101 117.8(4) . . ?
C90 N10 Mo4 117.4(3) . . ?
C101 N10 Mo4 124.0(3) . . ?
C110 N11 C111 119.9(4) . . ?
C110 N11 Mo3 115.8(3) . . ?
C111 N11 Mo3 124.2(3) . . ?
C110 N12 C121 118.2(4) . . ?
C110 N12 Mo4 118.0(3) . . ?
C121 N12 Mo4 123.6(3) . . ?
C27 O22 C24 118.8(7) . . ?
C34 O3 C37 116.5(6) . . ?
C44 O4 C47 116.9(5) . . ?
C54 O5 C57 114.0(8) . . ?
C64 O6 C67 117.0(6) . . ?
C74 O7 C77 115.9(5) . . ?
C84 O8 C87 118.0(6) . . ?
C94 O9 C97 116.7(6) . . ?
C104 O10 C107 115.6(6) . . ?
C114 O11 C117 117.6(5) . . ?
C124 O12 C127 116.4(7) . . ?
Mo2 O1 Mo1 144.55(19) 2_675 . ?
Mo3 O2 Mo4 146.4(2) 2_666 . ?
N1 C10 N2 120.1(4) . . ?
N1 C10 H10A 119.9 . . ?
N2 C10 H10A 119.9 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 123.1(3) . . ?
C16 C11 N1 116.9(3) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 O21A 104.4(6) . . ?
C15 C14 O21A 135.2(7) . . ?
C13 C14 O21 132.6(5) . . ?
C15 C14 O21 107.3(5) . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 O21 C17 111.4(8) . . ?
O21 C17 H17D 109.5 . . ?
O21 C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
O21 C17 H17F 109.5 . . ?
H17D C17 H17F 109.5 . . ?
H17E C17 H17F 109.5 . . ?
C14 O21A C17A 108.7(10) . . ?
O21A C17A H17A 109.5 . . ?
O21A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
O21A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C26 C21 C22 116.4(5) . . ?
C26 C21 N2 118.7(4) . . ?
C22 C21 N2 124.8(5) . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22B 119.5 . . ?
C21 C22 H22B 119.5 . . ?
C24 C23 C22 122.0(6) . . ?
C24 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
C23 C24 O22 115.1(6) . . ?
C23 C24 C25 118.9(5) . . ?
O22 C24 C25 125.9(7) . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
C21 C26 C25 122.9(5) . . ?
C21 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
O22 C27 H27A 109.5 . . ?
O22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C30 N3 119.4(5) . . ?
N4 C30 H30A 120.3 . . ?
N3 C30 H30A 120.3 . . ?
C36 C31 C32 117.8(5) . . ?
C36 C31 N3 119.5(5) . . ?
C32 C31 N3 122.5(5) . . ?
C31 C32 C33 121.2(6) . . ?
C31 C32 H32A 119.4 . . ?
C33 C32 H32A 119.4 . . ?
C34 C33 C32 120.0(6) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C35 C34 O3 125.5(6) . . ?
C35 C34 C33 119.8(5) . . ?
O3 C34 C33 114.7(6) . . ?
C34 C35 C36 119.5(6) . . ?
C34 C35 H35A 120.2 . . ?
C36 C35 H35A 120.2 . . ?
C31 C36 C35 121.6(5) . . ?
C31 C36 H36A 119.2 . . ?
C35 C36 H36A 119.2 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C42 C41 C46 119.0(5) . . ?
C42 C41 N4 120.5(4) . . ?
C46 C41 N4 120.3(4) . . ?
C41 C42 C43 121.8(5) . . ?
C41 C42 H42A 119.1 . . ?
C43 C42 H42A 119.1 . . ?
C44 C43 C42 119.0(5) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C43 C44 O4 124.1(5) . . ?
C43 C44 C45 120.2(5) . . ?
O4 C44 C45 115.7(5) . . ?
C46 C45 C44 119.8(5) . . ?
C46 C45 H45A 120.1 . . ?
C44 C45 H45A 120.1 . . ?
C41 C46 C45 120.2(5) . . ?
C41 C46 H46A 119.9 . . ?
C45 C46 H46A 119.9 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N6 C50 N5 120.8(4) . . ?
N6 C50 H50A 119.6 . . ?
N5 C50 H50A 119.6 . . ?
C56 C51 C52 118.7(5) . . ?
C56 C51 N5 119.2(5) . . ?
C52 C51 N5 122.1(5) . . ?
C53 C52 C51 119.3(7) . . ?
C53 C52 H52A 120.4 . . ?
C51 C52 H52A 120.4 . . ?
C52 C53 C54 120.2(7) . . ?
C52 C53 H53A 119.9 . . ?
C54 C53 H53A 119.9 . . ?
C55 C54 O5 124.7(10) . . ?
C55 C54 C53 119.8(7) . . ?
O5 C54 C53 115.5(9) . . ?
C54 C55 C56 120.4(9) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C51 C56 C55 121.4(7) . . ?
C51 C56 H56A 119.3 . . ?
C55 C56 H56A 119.3 . . ?
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 . . ?
C62 C61 C66 116.7(5) . . ?
C62 C61 N6 119.9(5) . . ?
C66 C61 N6 123.4(4) . . ?
C61 C62 C63 122.0(6) . . ?
C61 C62 H62A 119.0 . . ?
C63 C62 H62A 119.0 . . ?
C64 C63 C62 119.7(6) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C65 C64 O6 115.5(6) . . ?
C65 C64 C63 119.4(5) . . ?
O6 C64 C63 125.1(6) . . ?
C64 C65 C66 120.3(6) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C65 C66 C61 121.8(5) . . ?
C65 C66 H66A 119.1 . . ?
C61 C66 H66A 119.1 . . ?
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 . . ?
N8 C70 N7 121.0(5) . . ?
N8 C70 H70A 119.5 . . ?
N7 C70 H70A 119.5 . . ?
C76 C71 C72 117.4(5) . . ?
C76 C71 N7 124.4(5) . . ?
C72 C71 N7 118.1(5) . . ?
C73 C72 C71 121.7(6) . . ?
C73 C72 H72A 119.1 . . ?
C71 C72 H72A 119.1 . . ?
C74 C73 C72 119.7(6) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
C73 C74 O7 124.6(6) . . ?
C73 C74 C75 119.6(5) . . ?
O7 C74 C75 115.8(6) . . ?
C76 C75 C74 120.6(6) . . ?
C76 C75 H75A 119.7 . . ?
C74 C75 H75A 119.7 . . ?
C75 C76 C71 120.9(5) . . ?
C75 C76 H76A 119.5 . . ?
C71 C76 H76A 119.5 . . ?
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 116.7(5) . . ?
C86 C81 N8 124.9(5) . . ?
C82 C81 N8 118.2(5) . . ?
C83 C82 C81 121.6(6) . . ?
C83 C82 H82A 119.2 . . ?
C81 C82 H82A 119.2 . . ?
C84 C83 C82 120.0(6) . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
O8 C84 C85 124.9(6) . . ?
O8 C84 C83 115.7(6) . . ?
C85 C84 C83 119.2(5) . . ?
C84 C85 C86 120.1(5) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C85 C86 C81 122.2(5) . . ?
C85 C86 H86A 118.9 . . ?
C81 C86 H86A 118.9 . . ?
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 . . ?
N9 C90 N10 120.1(5) . . ?
N9 C90 H90A 120.0 . . ?
N10 C90 H90A 120.0 . . ?
C92 C91 C96 118.5(5) . . ?
C92 C91 N9 120.0(5) . . ?
C96 C91 N9 121.4(5) . . ?
C91 C92 C93 121.2(5) . . ?
C91 C92 H92A 119.4 . . ?
C93 C92 H92A 119.4 . . ?
C94 C93 C92 119.3(6) . . ?
C94 C93 H93A 120.3 . . ?
C92 C93 H93A 120.3 . . ?
O9 C94 C93 124.7(7) . . ?
O9 C94 C95 115.8(6) . . ?
C93 C94 C95 119.5(6) . . ?
C94 C95 C96 120.7(6) . . ?
C94 C95 H95A 119.7 . . ?
C96 C95 H95A 119.7 . . ?
C95 C96 C91 120.8(6) . . ?
C95 C96 H96A 119.6 . . ?
C91 C96 H96A 119.6 . . ?
O9 C97 H97A 109.5 . . ?
O9 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
O9 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C106 C101 C102 119.3(5) . . ?
C106 C101 N10 120.6(5) . . ?
C102 C101 N10 120.0(5) . . ?
C103 C102 C101 119.7(6) . . ?
C103 C102 H10B 120.2 . . ?
C101 C102 H10B 120.2 . . ?
C102 C103 C104 121.0(6) . . ?
C102 C103 H10C 119.5 . . ?
C104 C103 H10C 119.5 . . ?
C105 C104 O10 125.7(6) . . ?
C105 C104 C103 119.4(6) . . ?
O10 C104 C103 114.9(6) . . ?
C104 C105 C106 120.2(6) . . ?
C104 C105 H10D 119.9 . . ?
C106 C105 H10D 119.9 . . ?
C101 C106 C105 120.5(6) . . ?
C101 C106 H10E 119.8 . . ?
C105 C106 H10E 119.8 . . ?
O10 C107 H10F 109.5 . . ?
O10 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
O10 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
N12 C110 N11 120.8(5) . . ?
N12 C110 H11A 119.6 . . ?
N11 C110 H11A 119.6 . . ?
C112 C111 C116 116.9(5) . . ?
C112 C111 N11 118.8(5) . . ?
C116 C111 N11 124.2(5) . . ?
C111 C112 C113 122.0(5) . . ?
C111 C112 H11B 119.0 . . ?
C113 C112 H11B 119.0 . . ?
C114 C113 C112 119.9(5) . . ?
C114 C113 H11C 120.1 . . ?
C112 C113 H11C 120.1 . . ?
O11 C114 C113 125.2(5) . . ?
O11 C114 C115 115.6(5) . . ?
C113 C114 C115 119.2(5) . . ?
C116 C115 C114 120.2(5) . . ?
C116 C115 H11D 119.9 . . ?
C114 C115 H11D 119.9 . . ?
C115 C116 C111 121.8(5) . . ?
C115 C116 H11E 119.1 . . ?
C111 C116 H11E 119.1 . . ?
O11 C117 H11F 109.5 . . ?
O11 C117 H11G 109.5 . . ?
H11F C117 H11G 109.5 . . ?
O11 C117 H11H 109.5 . . ?
H11F C117 H11H 109.5 . . ?
H11G C117 H11H 109.5 . . ?
C126 C121 C122 118.8(5) . . ?
C126 C121 N12 122.6(5) . . ?
C122 C121 N12 118.4(5) . . ?
C123 C122 C121 120.7(6) . . ?
C123 C122 H12B 119.7 . . ?
C121 C122 H12B 119.7 . . ?
C124 C123 C122 119.7(6) . . ?
C124 C123 H12C 120.1 . . ?
C122 C123 H12C 120.1 . . ?
C123 C124 C125 120.3(6) . . ?
C123 C124 O12 124.7(7) . . ?
C125 C124 O12 115.0(7) . . ?
C124 C125 C126 120.0(6) . . ?
C124 C125 H12D 120.0 . . ?
C126 C125 H12D 120.0 . . ?
C121 C126 C125 120.4(6) . . ?
C121 C126 H12E 119.8 . . ?
C125 C126 H12E 119.8 . . ?
O12 C127 H12F 109.5 . . ?
O12 C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
O12 C127 H12H 109.5 . . ?
H12F C127 H12H 109.5 . . ?
H12G C127 H12H 109.5 . . ?
Cl1 C1S Cl2 112.5(5) . . ?
Cl1 C1S H1S1 109.1 . . ?
Cl2 C1S H1S1 109.1 . . ?
Cl1 C1S H1S2 109.1 . . ?
Cl2 C1S H1S2 109.1 . . ?
H1S1 C1S H1S2 107.8 . . ?
Cl3 C2S Cl4 113.1(8) . . ?
Cl3 C2S H2S1 109.0 . . ?
Cl4 C2S H2S1 109.0 . . ?
Cl3 C2S H2S2 109.0 . . ?
Cl4 C2S H2S2 109.0 . . ?
H2S1 C2S H2S2 107.8 . . ?
Cl6 C3S Cl5 109.2(8) . . ?
Cl6 C3S H3S1 109.8 . . ?
Cl5 C3S H3S1 109.8 . . ?
Cl6 C3S H3S2 109.8 . . ?
Cl5 C3S H3S2 109.8 . . ?
H3S1 C3S H3S2 108.3 . . ?
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 Mo2 2.1053(6) . ?
Mo1 N3 2.131(4) . ?
Mo1 O1 2.146(4) . ?
Mo1 N5 2.166(4) . ?
Mo1 N1 2.170(4) . ?
Mo2 N4 2.121(4) . ?
Mo2 O1 2.145(4) 2_675 ?
Mo2 N2 2.152(4) . ?
Mo2 N6 2.155(4) . ?
Mo3 Mo4 2.1058(6) . ?
Mo3 O2 2.130(4) 2_666 ?
Mo3 N9 2.139(4) . ?
Mo3 N11 2.149(4) . ?
Mo3 N7 2.156(4) . ?
Mo4 N10 2.122(4) . ?
Mo4 O2 2.135(4) . ?
Mo4 N12 2.141(4) . ?
Mo4 N8 2.153(4) . ?
N1 C10 1.328(6) . ?
N1 C11 1.452(4) . ?
N2 C10 1.332(6) . ?
N2 C21 1.414(6) . ?
N3 C30 1.323(6) . ?
N3 C31 1.423(6) . ?
N4 C30 1.318(6) . ?
N4 C41 1.440(6) . ?
N5 C50 1.330(6) . ?
N5 C51 1.427(6) . ?
N6 C50 1.320(6) . ?
N6 C61 1.424(6) . ?
N7 C70 1.330(7) . ?
N7 C71 1.421(6) . ?
N8 C70 1.330(7) . ?
N8 C81 1.418(6) . ?
N9 C90 1.306(7) . ?
N9 C91 1.436(6) . ?
N10 C90 1.331(7) . ?
N10 C101 1.421(7) . ?
N11 C110 1.336(6) . ?
N11 C111 1.427(6) . ?
N12 C110 1.312(6) . ?
N12 C121 1.429(6) . ?
O22 C27 1.355(10) . ?
O22 C24 1.370(7) . ?
O3 C34 1.384(7) . ?
O3 C37 1.399(9) . ?
O4 C44 1.377(6) . ?
O4 C47 1.422(7) . ?
O5 C54 1.375(8) . ?
O5 C57 1.560(14) . ?
O6 C64 1.377(7) . ?
O6 C67 1.422(9) . ?
O7 C74 1.376(6) . ?
O7 C77 1.445(8) . ?
O8 C84 1.371(7) . ?
O8 C87 1.405(9) . ?
O9 C94 1.373(7) . ?
O9 C97 1.399(10) . ?
O10 C104 1.383(7) . ?
O10 C107 1.390(9) . ?
O11 C114 1.369(7) . ?
O11 C117 1.400(8) . ?
O12 C124 1.387(7) . ?
O12 C127 1.426(10) . ?
O1 Mo2 2.145(4) 2_675 ?
O2 Mo3 2.130(4) 2_666 ?
C10 H10A 0.9400 . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12 0.9400 . ?
C13 C14 1.3900 . ?
C13 H13 0.9400 . ?
C14 C15 1.3900 . ?
C14 O21A 1.394(9) . ?
C14 O21 1.417(7) . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
O21 C17 1.418(9) . ?
C17 H17D 0.9700 . ?
C17 H17E 0.9700 . ?
C17 H17F 0.9700 . ?
O21A C17A 1.415(10) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C21 C26 1.373(7) . ?
C21 C22 1.385(7) . ?
C22 C23 1.374(8) . ?
C22 H22B 0.9400 . ?
C23 C24 1.345(10) . ?
C23 H23A 0.9400 . ?
C24 C25 1.385(9) . ?
C25 C26 1.386(7) . ?
C25 H25A 0.9400 . ?
C26 H26A 0.9400 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C30 H30A 0.9400 . ?
C31 C36 1.382(7) . ?
C31 C32 1.386(7) . ?
C32 C33 1.386(8) . ?
C32 H32A 0.9400 . ?
C33 C34 1.386(9) . ?
C33 H33A 0.9400 . ?
C34 C35 1.373(9) . ?
C35 C36 1.397(7) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C42 1.379(7) . ?
C41 C46 1.381(7) . ?
C42 C43 1.384(7) . ?
C42 H42A 0.9400 . ?
C43 C44 1.376(8) . ?
C43 H43A 0.9400 . ?
C44 C45 1.396(7) . ?
C45 C46 1.389(7) . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C50 H50A 0.9400 . ?
C51 C56 1.381(9) . ?
C51 C52 1.402(8) . ?
C52 C53 1.391(9) . ?
C52 H52A 0.9400 . ?
C53 C54 1.409(13) . ?
C53 H53A 0.9400 . ?
C54 C55 1.342(13) . ?
C55 C56 1.387(8) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C62 1.382(7) . ?
C61 C66 1.396(7) . ?
C62 C63 1.400(8) . ?
C62 H62A 0.9400 . ?
C63 C64 1.378(9) . ?
C63 H63A 0.9400 . ?
C64 C65 1.376(9) . ?
C65 C66 1.385(8) . ?
C65 H65A 0.9400 . ?
C66 H66A 0.9400 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C70 H70A 0.9400 . ?
C71 C76 1.390(7) . ?
C71 C72 1.396(8) . ?
C72 C73 1.391(7) . ?
C72 H72A 0.9400 . ?
C73 C74 1.367(8) . ?
C73 H73A 0.9400 . ?
C74 C75 1.392(9) . ?
C75 C76 1.379(7) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.390(7) . ?
C81 C82 1.396(8) . ?
C82 C83 1.394(8) . ?
C82 H82A 0.9400 . ?
C83 C84 1.387(9) . ?
C83 H83A 0.9400 . ?
C84 C85 1.381(8) . ?
C85 C86 1.386(8) . ?
C85 H85A 0.9400 . ?
C86 H86A 0.9400 . ?
C87 H87A 0.9700 . ?
C87 H87B 0.9700 . ?
C87 H87C 0.9700 . ?
C90 H90A 0.9400 . ?
C91 C92 1.373(8) . ?
C91 C96 1.384(8) . ?
C92 C93 1.409(8) . ?
C92 H92A 0.9400 . ?
C93 C94 1.376(9) . ?
C93 H93A 0.9400 . ?
C94 C95 1.378(10) . ?
C95 C96 1.382(8) . ?
C95 H95A 0.9400 . ?
C96 H96A 0.9400 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C101 C106 1.379(8) . ?
C101 C102 1.401(8) . ?
C102 C103 1.378(8) . ?
C102 H10B 0.9400 . ?
C103 C104 1.389(9) . ?
C103 H10C 0.9400 . ?
C104 C105 1.374(9) . ?
C105 C106 1.397(8) . ?
C105 H10D 0.9400 . ?
C106 H10E 0.9400 . ?
C107 H10F 0.9700 . ?
C107 H10G 0.9700 . ?
C107 H10H 0.9700 . ?
C110 H11A 0.9400 . ?
C111 C112 1.388(7) . ?
C111 C116 1.391(7) . ?
C112 C113 1.390(8) . ?
C112 H11B 0.9400 . ?
C113 C114 1.374(8) . ?
C113 H11C 0.9400 . ?
C114 C115 1.390(8) . ?
C115 C116 1.377(7) . ?
C115 H11D 0.9400 . ?
C116 H11E 0.9400 . ?
C117 H11F 0.9700 . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C121 C126 1.382(8) . ?
C121 C122 1.391(8) . ?
C122 C123 1.388(8) . ?
C122 H12B 0.9400 . ?
C123 C124 1.369(10) . ?
C123 H12C 0.9400 . ?
C124 C125 1.383(10) . ?
C125 C126 1.385(8) . ?
C125 H12D 0.9400 . ?
C126 H12E 0.9400 . ?
C127 H12F 0.9700 . ?
C127 H12G 0.9700 . ?
C127 H12H 0.9700 . ?
Cl1 C1S 1.748(8) . ?
C1S Cl2 1.765(8) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
Cl4 C2S 1.742(9) . ?
C2S Cl3 1.723(9) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
Cl6 C3S 1.772(10) . ?
C3S Cl5 1.793(10) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129067
