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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/4/30/79/4307950.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_4307950
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'
_chemical_formula_sum            'C90 H90 Mo4 N12 O14'
_chemical_formula_weight         1947.50
_chemical_name_common            '[Mo2(DANiF)3]2O2'
_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                91.549(2)
_cell_angle_beta                 91.144(2)
_cell_angle_gamma                96.256(2)
_cell_formula_units_Z            2
_cell_length_a                   14.674(2)
_cell_length_b                   17.232(3)
_cell_length_c                   17.483(3)
_cell_measurement_reflns_used    9607
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.13
_cell_measurement_theta_min      2.22
_cell_volume                     4391.7(12)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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      213(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_diffrn_measurement_method       ω-scan
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31921
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1988
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         15088
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0613
_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)+(0.0748P)²+20.8073P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.2167
_reflns_number_gt                8556
_reflns_number_total             15088
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_06.cif
_cod_data_source_block           xl1-6
_cod_original_cell_volume        4391.7(11)
_cod_database_code               4307950
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 0.62006(5) -0.01972(4) -0.06279(4) 0.0379(2) Uani 1 1 d . . .
Mo2 Mo 0.48904(5) -0.03360(4) -0.12108(4) 0.0376(2) Uani 1 1 d . . .
Mo3 Mo 0.50373(5) 0.51450(4) 0.37952(5) 0.0447(2) Uani 1 1 d . . .
Mo4 Mo 0.63042(5) 0.51097(4) 0.44254(5) 0.0455(2) Uani 1 1 d . A .
N1 N 0.6386(4) 0.1035(4) -0.0911(4) 0.0356(16) Uani 1 1 d . . .
N2 N 0.4990(4) 0.0862(4) -0.1546(4) 0.0376(16) Uani 1 1 d . . .
N3 N 0.6904(4) -0.0406(4) -0.1676(4) 0.0401(17) Uani 1 1 d . . .
N4 N 0.5509(4) -0.0543(4) -0.2298(4) 0.0421(17) Uani 1 1 d . . .
N5 N 0.6098(4) -0.1427(4) -0.0386(4) 0.0372(16) Uani 1 1 d . . .
N6 N 0.4709(4) -0.1566(4) -0.1025(4) 0.0373(16) Uani 1 1 d . . .
N7 N 0.5146(5) 0.6403(4) 0.3927(4) 0.0446(18) Uani 1 1 d . . .
N8 N 0.6499(5) 0.6360(4) 0.4601(4) 0.0449(18) Uani 1 1 d . . .
N9 N 0.5755(5) 0.5296(4) 0.2725(4) 0.0508(19) Uani 1 1 d . . .
N10 N 0.7116(5) 0.5276(4) 0.3396(4) 0.0495(19) Uani 1 1 d D . .
N11 N 0.4892(5) 0.3895(4) 0.3574(4) 0.0470(18) Uani 1 1 d . . .
N12 N 0.6261(5) 0.3873(4) 0.4214(4) 0.0482(19) Uani 1 1 d D . .
O22 O 0.2314(7) 0.1974(7) -0.3406(6) 0.136(4) Uani 1 1 d . . .
O3 O 1.0730(4) 0.0039(5) -0.1801(5) 0.082(2) Uani 1 1 d . . .
O4 O 0.3352(6) -0.0152(5) -0.4897(5) 0.094(3) Uani 1 1 d . . .
O5 O 0.8777(6) -0.2849(6) 0.1204(6) 0.111(3) Uani 1 1 d . . .
O6 O 0.1751(6) -0.3584(6) -0.2236(7) 0.130(4) Uani 1 1 d . . .
O7 O 0.2350(5) 0.8126(5) 0.2969(5) 0.088(3) Uani 1 1 d . . .
O8 O 0.9439(6) 0.7811(6) 0.6397(5) 0.106(3) Uani 1 1 d . . .
O9 O 0.3929(7) 0.5830(6) -0.0015(5) 0.101(3) Uani 1 1 d . . .
O11 O 0.1963(6) 0.2465(5) 0.1779(5) 0.091(3) Uani 1 1 d . . .
O1 O 0.5981(3) 0.0113(3) 0.0429(3) 0.0402(13) Uani 1 1 d . . .
O2 O 0.5910(4) 0.4963(3) 0.5464(3) 0.0472(15) Uani 1 1 d . . .
C10 C 0.5737(5) 0.1301(5) -0.1332(5) 0.041(2) Uani 1 1 d . . .
H10A H 0.5816 0.1824 -0.1481 0.050 Uiso 1 1 calc R . .
C11 C 0.7132(3) 0.1582(3) -0.0615(3) 0.042(2) Uani 1 1 d G . .
C12 C 0.7027(3) 0.2363(3) -0.0462(4) 0.057(3) Uani 1 1 d G . .
H12 H 0.6455 0.2547 -0.0547 0.068 Uiso 1 1 calc R . .
C13 C 0.7768(5) 0.2870(3) -0.0184(4) 0.071(3) Uani 1 1 d G . .
H13 H 0.7697 0.3398 -0.0081 0.085 Uiso 1 1 calc R . .
C14 C 0.8614(4) 0.2597(3) -0.0059(4) 0.072(3) Uani 1 1 d GD . .
C15 C 0.8719(3) 0.1816(4) -0.0212(4) 0.059(3) Uani 1 1 d G . .
H15 H 0.9291 0.1632 -0.0127 0.071 Uiso 1 1 calc R . .
C16 C 0.7978(4) 0.1309(3) -0.0490(4) 0.052(2) Uani 1 1 d G . .
H16 H 0.8049 0.0781 -0.0593 0.062 Uiso 1 1 calc R . .
O21 O 0.9377(5) 0.3054(5) 0.0226(6) 0.111(3) Uani 1 1 d D . .
C17 C 0.9340(12) 0.3873(6) 0.0262(14) 0.218(13) Uani 1 1 d D . .
H17D H 0.8788 0.3996 -0.0002 0.327 Uiso 1 1 calc R . .
H17E H 0.9873 0.4133 0.0018 0.327 Uiso 1 1 calc R . .
H17F H 0.9333 0.4051 0.0792 0.327 Uiso 1 1 calc R . .
C21 C 0.4305(5) 0.1160(5) -0.2008(5) 0.039(2) Uani 1 1 d . . .
C22 C 0.4334(7) 0.1916(6) -0.2238(6) 0.065(3) Uani 1 1 d . . .
H22B H 0.4829 0.2280 -0.2079 0.078 Uiso 1 1 calc R . .
C23 C 0.3650(8) 0.2152(7) -0.2699(7) 0.083(4) Uani 1 1 d . . .
H23A H 0.3690 0.2675 -0.2846 0.100 Uiso 1 1 calc R . .
C24 C 0.2937(8) 0.1662(8) -0.2939(7) 0.075(3) Uani 1 1 d . . .
C25 C 0.2892(7) 0.0906(7) -0.2732(6) 0.073(3) Uani 1 1 d . . .
H25A H 0.2401 0.0546 -0.2908 0.087 Uiso 1 1 calc R . .
C26 C 0.3569(6) 0.0667(6) -0.2263(6) 0.057(3) Uani 1 1 d . . .
H26A H 0.3518 0.0144 -0.2114 0.069 Uiso 1 1 calc R . .
C27 C 0.1627(11) 0.1498(14) -0.3726(12) 0.187(11) Uani 1 1 d . . .
H27A H 0.1250 0.1797 -0.4042 0.280 Uiso 1 1 calc R . .
H27B H 0.1257 0.1250 -0.3329 0.280 Uiso 1 1 calc R . .
H27C H 0.1874 0.1102 -0.4041 0.280 Uiso 1 1 calc R . .
C30 C 0.6409(6) -0.0473(5) -0.2322(5) 0.044(2) Uani 1 1 d . . .
H30A H 0.6701 -0.0470 -0.2795 0.053 Uiso 1 1 calc R . .
C31 C 0.7876(6) -0.0316(5) -0.1726(5) 0.045(2) Uani 1 1 d . . .
C32 C 0.8348(6) 0.0166(5) -0.2256(6) 0.053(2) Uani 1 1 d . . .
H32A H 0.8013 0.0426 -0.2614 0.064 Uiso 1 1 calc R . .
C33 C 0.9293(7) 0.0264(6) -0.2264(6) 0.066(3) Uani 1 1 d . . .
H33A H 0.9599 0.0582 -0.2628 0.079 Uiso 1 1 calc R . .
C34 C 0.9789(6) -0.0107(6) -0.1732(7) 0.060(3) Uani 1 1 d . . .
C35 C 0.9356(6) -0.0561(5) -0.1191(6) 0.056(3) Uani 1 1 d . . .
H35A H 0.9698 -0.0798 -0.0820 0.067 Uiso 1 1 calc R . .
C36 C 0.8398(6) -0.0670(6) -0.1196(6) 0.053(2) Uani 1 1 d . . .
H36A H 0.8100 -0.0992 -0.0832 0.064 Uiso 1 1 calc R . .
C37 C 1.1257(7) -0.0334(8) -0.1266(8) 0.099(5) Uani 1 1 d . . .
H37A H 1.1902 -0.0156 -0.1323 0.149 Uiso 1 1 calc R . .
H37B H 1.1156 -0.0895 -0.1356 0.149 Uiso 1 1 calc R . .
H37C H 1.1075 -0.0206 -0.0751 0.149 Uiso 1 1 calc R . .
C41 C 0.5026(6) -0.0466(5) -0.3009(5) 0.045(2) Uani 1 1 d . . .
C42 C 0.5184(6) 0.0194(6) -0.3436(5) 0.059(3) Uani 1 1 d . . .
H42A H 0.5669 0.0574 -0.3286 0.071 Uiso 1 1 calc R . .
C43 C 0.4655(7) 0.0320(6) -0.4079(6) 0.065(3) Uani 1 1 d . . .
H43A H 0.4781 0.0773 -0.4363 0.078 Uiso 1 1 calc R . .
C44 C 0.3950(8) -0.0229(6) -0.4287(6) 0.066(3) Uani 1 1 d . . .
C45 C 0.3785(7) -0.0900(6) -0.3886(6) 0.066(3) Uani 1 1 d . . .
H45A H 0.3308 -0.1281 -0.4048 0.079 Uiso 1 1 calc R . .
C46 C 0.4316(7) -0.1021(5) -0.3246(6) 0.059(3) Uani 1 1 d . . .
H46A H 0.4194 -0.1482 -0.2972 0.071 Uiso 1 1 calc R . .
C47 C 0.3355(10) 0.0594(8) -0.5217(8) 0.110(5) Uani 1 1 d . . .
H47A H 0.2891 0.0572 -0.5623 0.165 Uiso 1 1 calc R . .
H47B H 0.3953 0.0750 -0.5425 0.165 Uiso 1 1 calc R . .
H47C H 0.3223 0.0970 -0.4823 0.165 Uiso 1 1 calc R . .
C50 C 0.5341(5) -0.1862(5) -0.0630(5) 0.039(2) Uani 1 1 d . . .
H50A H 0.5259 -0.2394 -0.0516 0.047 Uiso 1 1 calc R . .
C51 C 0.6766(6) -0.1795(5) 0.0027(6) 0.049(2) Uani 1 1 d . . .
C52 C 0.6956(7) -0.2559(6) -0.0153(7) 0.068(3) Uani 1 1 d . . .
H52A H 0.6625 -0.2845 -0.0553 0.082 Uiso 1 1 calc R . .
C53 C 0.7630(8) -0.2898(7) 0.0253(8) 0.086(4) Uani 1 1 d . . .
H53A H 0.7743 -0.3415 0.0137 0.103 Uiso 1 1 calc R . .
C54 C 0.8129(7) -0.2469(8) 0.0825(8) 0.076(4) Uani 1 1 d . . .
C55 C 0.7964(7) -0.1723(7) 0.1000(7) 0.074(3) Uani 1 1 d . . .
H55A H 0.8314 -0.1429 0.1385 0.089 Uiso 1 1 calc R . .
C56 C 0.7280(6) -0.1401(6) 0.0607(6) 0.059(3) Uani 1 1 d . . .
H56A H 0.7161 -0.0891 0.0742 0.071 Uiso 1 1 calc R . .
C57 C 0.9392(12) -0.2388(11) 0.1689(14) 0.198(12) Uani 1 1 d . . .
H57A H 0.9814 -0.2712 0.1924 0.297 Uiso 1 1 calc R . .
H57B H 0.9057 -0.2143 0.2085 0.297 Uiso 1 1 calc R . .
H57C H 0.9733 -0.1988 0.1397 0.297 Uiso 1 1 calc R . .
C61 C 0.3947(6) -0.2080(5) -0.1325(5) 0.043(2) Uani 1 1 d . . .
C62 C 0.3126(6) -0.1807(6) -0.1440(6) 0.056(3) Uani 1 1 d . . .
H62A H 0.3065 -0.1283 -0.1312 0.067 Uiso 1 1 calc R . .
C63 C 0.2365(7) -0.2285(7) -0.1745(7) 0.072(3) Uani 1 1 d . . .
H63A H 0.1798 -0.2086 -0.1814 0.087 Uiso 1 1 calc R . .
C64 C 0.2457(8) -0.3048(7) -0.1943(7) 0.079(4) Uani 1 1 d . . .
C65 C 0.3281(8) -0.3321(7) -0.1850(7) 0.076(3) Uani 1 1 d . . .
H65A H 0.3346 -0.3842 -0.1994 0.091 Uiso 1 1 calc R . .
C66 C 0.4020(7) -0.2850(6) -0.1551(6) 0.059(3) Uani 1 1 d . . .
H66A H 0.4588 -0.3051 -0.1498 0.070 Uiso 1 1 calc R . .
C67 C 0.0899(9) -0.3316(10) -0.2337(11) 0.159(9) Uani 1 1 d . . .
H67A H 0.0463 -0.3740 -0.2538 0.239 Uiso 1 1 calc R . .
H67B H 0.0948 -0.2894 -0.2695 0.239 Uiso 1 1 calc R . .
H67C H 0.0692 -0.3128 -0.1850 0.239 Uiso 1 1 calc R . .
C70 C 0.5868(6) 0.6758(5) 0.4308(5) 0.046(2) Uani 1 1 d . . .
H70A H 0.5932 0.7305 0.4370 0.055 Uiso 1 1 calc R . .
C71 C 0.4462(6) 0.6857(5) 0.3673(6) 0.048(2) Uani 1 1 d . . .
C72 C 0.3927(7) 0.6606(6) 0.3036(6) 0.060(3) Uani 1 1 d . . .
H72A H 0.4041 0.6144 0.2775 0.072 Uiso 1 1 calc R . .
C73 C 0.3228(6) 0.7013(7) 0.2770(7) 0.065(3) Uani 1 1 d . . .
H73A H 0.2885 0.6834 0.2328 0.077 Uiso 1 1 calc R . .
C74 C 0.3038(7) 0.7680(6) 0.3156(7) 0.063(3) Uani 1 1 d . . .
C75 C 0.3562(7) 0.7944(6) 0.3804(7) 0.067(3) Uani 1 1 d . . .
H75A H 0.3446 0.8406 0.4064 0.081 Uiso 1 1 calc R . .
C76 C 0.4250(7) 0.7527(5) 0.4062(7) 0.063(3) Uani 1 1 d . . .
H76A H 0.4584 0.7699 0.4510 0.076 Uiso 1 1 calc R . .
C77 C 0.1705(8) 0.7766(7) 0.2410(8) 0.093(4) Uani 1 1 d . . .
H77A H 0.1235 0.8108 0.2315 0.140 Uiso 1 1 calc R . .
H77B H 0.1425 0.7274 0.2597 0.140 Uiso 1 1 calc R . .
H77C H 0.2017 0.7672 0.1938 0.140 Uiso 1 1 calc R . .
C81 C 0.7233(6) 0.6770(5) 0.5046(5) 0.049(2) Uani 1 1 d . . .
C82 C 0.8068(7) 0.6479(6) 0.5075(6) 0.067(3) Uani 1 1 d . . .
H82A H 0.8155 0.6026 0.4786 0.081 Uiso 1 1 calc R . .
C83 C 0.8781(8) 0.6847(7) 0.5524(7) 0.082(4) Uani 1 1 d . . .
H83A H 0.9346 0.6636 0.5533 0.098 Uiso 1 1 calc R . .
C84 C 0.8698(8) 0.7496(7) 0.5949(7) 0.070(3) Uani 1 1 d . . .
C85 C 0.7868(8) 0.7796(5) 0.5939(6) 0.064(3) Uani 1 1 d . . .
H85A H 0.7791 0.8251 0.6229 0.077 Uiso 1 1 calc R . .
C86 C 0.7137(7) 0.7420(5) 0.5494(6) 0.055(3) Uani 1 1 d . . .
H86A H 0.6566 0.7618 0.5504 0.066 Uiso 1 1 calc R . .
C87 C 0.9385(10) 0.8535(9) 0.6768(9) 0.123(6) Uani 1 1 d . . .
H87A H 0.9935 0.8676 0.7079 0.185 Uiso 1 1 calc R . .
H87B H 0.8853 0.8500 0.7092 0.185 Uiso 1 1 calc R . .
H87C H 0.9327 0.8929 0.6389 0.185 Uiso 1 1 calc R . .
C90 C 0.6664(7) 0.5356(5) 0.2741(5) 0.049(2) Uani 1 1 d . B .
H90A H 0.6988 0.5454 0.2290 0.059 Uiso 1 1 calc R . .
C91 C 0.5329(7) 0.5409(5) 0.1993(6) 0.054(2) Uani 1 1 d . . .
C92 C 0.4629(8) 0.4875(6) 0.1727(6) 0.064(3) Uani 1 1 d . . .
H92A H 0.4473 0.4421 0.2004 0.077 Uiso 1 1 calc R . .
C93 C 0.4142(8) 0.4990(7) 0.1054(7) 0.079(3) Uani 1 1 d . . .
H93A H 0.3658 0.4620 0.0883 0.094 Uiso 1 1 calc R . .
C94 C 0.4374(9) 0.5644(7) 0.0644(7) 0.074(3) Uani 1 1 d . . .
C95 C 0.5087(9) 0.6158(7) 0.0893(7) 0.080(4) Uani 1 1 d . . .
H95A H 0.5262 0.6597 0.0600 0.096 Uiso 1 1 calc R . .
C96 C 0.5567(8) 0.6055(6) 0.1566(7) 0.074(3) Uani 1 1 d . . .
H96A H 0.6053 0.6426 0.1731 0.089 Uiso 1 1 calc R . .
C97 C 0.3255(6) 0.5303(4) -0.0312(5) 0.125(6) Uani 1 1 d . . .
H97A H 0.2991 0.5509 -0.0766 0.187 Uiso 1 1 calc R . .
H97B H 0.2783 0.5199 0.0064 0.187 Uiso 1 1 calc R . .
H97C H 0.3508 0.4822 -0.0446 0.187 Uiso 1 1 calc R . .
C110 C 0.5556(6) 0.3503(4) 0.3834(5) 0.049(2) Uani 1 1 d R A .
H11A H 0.5522 0.2960 0.3747 0.059 Uiso 1 1 calc R . .
C111 C 0.4135(6) 0.3503(4) 0.3145(5) 0.043(2) Uani 1 1 d . . .
C112 C 0.3331(7) 0.3839(5) 0.3103(6) 0.061(3) Uani 1 1 d . . .
H11B H 0.3278 0.4296 0.3397 0.073 Uiso 1 1 calc R . .
C113 C 0.2586(8) 0.3525(6) 0.2637(6) 0.067(3) Uani 1 1 d . . .
H11C H 0.2055 0.3782 0.2600 0.081 Uiso 1 1 calc R . .
C114 C 0.2643(8) 0.2845(6) 0.2240(6) 0.065(3) Uani 1 1 d . . .
C115 C 0.3441(7) 0.2489(6) 0.2291(6) 0.060(3) Uani 1 1 d . . .
H11D H 0.3479 0.2017 0.2017 0.071 Uiso 1 1 calc R . .
C116 C 0.4177(7) 0.2808(5) 0.2729(5) 0.053(2) Uani 1 1 d . . .
H11E H 0.4713 0.2557 0.2750 0.063 Uiso 1 1 calc R . .
C117 C 0.1174(10) 0.2846(9) 0.1679(9) 0.124(6) Uani 1 1 d . . .
H11F H 0.0732 0.2523 0.1355 0.185 Uiso 1 1 calc R . .
H11G H 0.1335 0.3342 0.1440 0.185 Uiso 1 1 calc R . .
H11H H 0.0909 0.2937 0.2173 0.185 Uiso 1 1 calc R . .
C121 C 0.694(2) 0.341(2) 0.451(2) 0.048(7) Uani 0.548(17) 1 d PGD A 1
C122 C 0.735(3) 0.367(2) 0.521(2) 0.064(4) Uani 0.548(17) 1 d PG A 1
H12A H 0.7112 0.4068 0.5494 0.076 Uiso 0.548(17) 1 calc PR A 1
C123 C 0.810(2) 0.3331(16) 0.5487(14) 0.060(6) Uani 0.548(17) 1 d PG A 1
H12B H 0.8375 0.3503 0.5961 0.072 Uiso 0.548(17) 1 calc PR A 1
C124 C 0.8451(14) 0.2741(13) 0.5065(13) 0.062(7) Uani 0.548(17) 1 d PGD A 1
C125 C 0.805(2) 0.2487(16) 0.4363(14) 0.084(8) Uani 0.548(17) 1 d PG A 1
H12C H 0.8283 0.2087 0.4078 0.101 Uiso 0.548(17) 1 calc PR A 1
C126 C 0.7293(18) 0.2824(19) 0.4084(16) 0.063(7) Uani 0.548(17) 1 d PG A 1
H12D H 0.7019 0.2652 0.3610 0.076 Uiso 0.548(17) 1 calc PR A 1
O12 O 0.9171(18) 0.2340(15) 0.534(2) 0.141(11) Uani 0.548(17) 1 d PD A 1
C127 C 0.965(3) 0.249(2) 0.578(2) 0.182(13) Uiso 0.548(17) 1 d PD A 1
H12E H 1.0068 0.2096 0.5810 0.273 Uiso 0.548(17) 1 calc PR A 1
H12F H 0.9334 0.2528 0.6260 0.273 Uiso 0.548(17) 1 calc PR A 1
H12G H 0.9984 0.2991 0.5675 0.273 Uiso 0.548(17) 1 calc PR A 1
C141 C 0.706(3) 0.348(3) 0.438(3) 0.048(7) Uani 0.452(17) 1 d PGD A 2
C142 C 0.750(4) 0.355(3) 0.509(3) 0.064(4) Uani 0.452(17) 1 d PG A 2
H14A H 0.7325 0.3916 0.5459 0.076 Uiso 0.452(17) 1 calc PR A 2
C143 C 0.818(3) 0.308(2) 0.5269(16) 0.060(6) Uani 0.452(17) 1 d PG A 2
H14B H 0.8471 0.3130 0.5754 0.072 Uiso 0.452(17) 1 calc PR A 2
C144 C 0.8431(19) 0.2547(17) 0.4727(15) 0.062(7) Uani 0.452(17) 1 d PGD A 2
C145 C 0.800(3) 0.248(2) 0.4010(15) 0.084(8) Uani 0.452(17) 1 d PG A 2
H14C H 0.8169 0.2115 0.3643 0.101 Uiso 0.452(17) 1 calc PR A 2
C146 C 0.731(2) 0.295(2) 0.383(2) 0.063(7) Uani 0.452(17) 1 d PG A 2
H14D H 0.7023 0.2901 0.3349 0.076 Uiso 0.452(17) 1 calc PR A 2
O14 O 0.912(2) 0.2092(17) 0.495(3) 0.141(11) Uani 0.452(17) 1 d PD A 2
C147 C 0.913(3) 0.157(2) 0.523(3) 0.182(13) Uiso 0.452(17) 1 d PD A 2
H14E H 0.9607 0.1282 0.5024 0.273 Uiso 0.452(17) 1 calc PR A 2
H14F H 0.8537 0.1259 0.5146 0.273 Uiso 0.452(17) 1 calc PR A 2
H14G H 0.9238 0.1672 0.5771 0.273 Uiso 0.452(17) 1 calc PR A 2
C101 C 0.8106(8) 0.5341(18) 0.333(2) 0.054(3) Uani 0.480(16) 1 d PGD B 1
C102 C 0.8596(13) 0.5734(14) 0.2758(17) 0.075(8) Uani 0.480(16) 1 d PG B 1
H10B H 0.8290 0.6016 0.2399 0.090 Uiso 0.480(16) 1 calc PR B 1
C103 C 0.9537(12) 0.5710(14) 0.2717(14) 0.088(7) Uani 0.480(16) 1 d PG B 1
H10C H 0.9868 0.5976 0.2331 0.106 Uiso 0.480(16) 1 calc PR B 1
C104 C 0.9989(8) 0.5293(13) 0.3248(15) 0.082(7) Uani 0.480(16) 1 d PGD B 1
C105 C 0.9499(16) 0.4900(15) 0.3819(18) 0.065(4) Uani 0.480(16) 1 d PGD B 1
H10D H 0.9805 0.4618 0.4178 0.078 Uiso 0.480(16) 1 calc PR B 1
C106 C 0.8558(16) 0.492(2) 0.386(2) 0.059(5) Uani 0.480(16) 1 d PG B 1
H10E H 0.8227 0.4658 0.4246 0.070 Uiso 0.480(16) 1 calc PR B 1
O10 O 1.0891(13) 0.533(2) 0.322(3) 0.131(11) Uani 0.480(16) 1 d PD B 1
C107 C 1.138(2) 0.497(4) 0.361(7) 0.23(3) Uani 0.480(16) 1 d PD B 1
H10F H 1.2002 0.5046 0.3426 0.340 Uiso 0.480(16) 1 calc PR B 1
H10G H 1.1156 0.4420 0.3575 0.340 Uiso 0.480(16) 1 calc PR B 1
H10H H 1.1374 0.5155 0.4139 0.340 Uiso 0.480(16) 1 calc PR B 1
C131 C 0.8097(8) 0.5384(16) 0.338(2) 0.054(3) Uani 0.520(16) 1 d PGD B 2
C132 C 0.8508(11) 0.6050(14) 0.3040(15) 0.075(8) Uani 0.520(16) 1 d PG B 2
H13A H 0.8144 0.6409 0.2827 0.090 Uiso 0.520(16) 1 calc PR B 2
C133 C 0.9458(12) 0.6185(12) 0.3016(13) 0.088(7) Uani 0.520(16) 1 d PG B 2
H13B H 0.9737 0.6634 0.2786 0.106 Uiso 0.520(16) 1 calc PR B 2
C134 C 0.9997(7) 0.5654(13) 0.3332(15) 0.082(7) Uani 0.520(16) 1 d PGD B 2
C135 C 0.9585(14) 0.4989(13) 0.3672(18) 0.065(4) Uani 0.520(16) 1 d PG B 2
H13C H 0.9949 0.4630 0.3885 0.078 Uiso 0.520(16) 1 calc PR B 2
C136 C 0.8635(15) 0.4854(15) 0.370(2) 0.059(5) Uani 0.520(16) 1 d PG B 2
H13D H 0.8357 0.4404 0.3925 0.070 Uiso 0.520(16) 1 calc PR B 2
O13 O 1.0901(11) 0.5794(19) 0.322(3) 0.131(11) Uani 0.520(16) 1 d PD B 2
C137 C 1.1424(19) 0.529(3) 0.329(7) 0.23(3) Uani 0.520(16) 1 d PD B 2
H13E H 1.2042 0.5512 0.3175 0.340 Uiso 0.520(16) 1 calc PR B 2
H13F H 1.1235 0.4857 0.2939 0.340 Uiso 0.520(16) 1 calc PR B 2
H13G H 1.1410 0.5115 0.3811 0.340 Uiso 0.520(16) 1 calc PR 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'
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
O1 Mo1 Mo2 106.59(15) . . ?
O1 Mo1 N3 160.9(2) . . ?
Mo2 Mo1 N3 91.87(18) . . ?
O1 Mo1 N5 93.5(2) . . ?
Mo2 Mo1 N5 91.55(16) . . ?
N3 Mo1 N5 90.6(3) . . ?
O1 Mo1 N1 88.9(2) . . ?
Mo2 Mo1 N1 90.41(16) . . ?
N3 Mo1 N1 86.2(2) . . ?
N5 Mo1 N1 176.3(2) . . ?
O1 Mo2 N6 93.1(2) 2_655 . ?
O1 Mo2 Mo1 104.77(16) 2_655 . ?
N6 Mo2 Mo1 92.32(17) . . ?
O1 Mo2 N2 90.0(2) 2_655 . ?
N6 Mo2 N2 172.3(2) . . ?
Mo1 Mo2 N2 93.65(16) . . ?
O1 Mo2 N4 162.9(2) 2_655 . ?
N6 Mo2 N4 90.3(3) . . ?
Mo1 Mo2 N4 91.84(18) . . ?
N2 Mo2 N4 84.7(3) . . ?
O2 Mo3 Mo4 105.86(18) 2_666 . ?
O2 Mo3 N7 90.9(3) 2_666 . ?
Mo4 Mo3 N7 91.20(18) . . ?
O2 Mo3 N11 90.9(3) 2_666 . ?
Mo4 Mo3 N11 92.16(19) . . ?
N7 Mo3 N11 175.6(3) . . ?
O2 Mo3 N9 162.6(3) 2_666 . ?
Mo4 Mo3 N9 91.6(2) . . ?
N7 Mo3 N9 88.1(3) . . ?
N11 Mo3 N9 89.0(3) . . ?
O2 Mo4 N12 91.8(3) . . ?
O2 Mo4 Mo3 103.12(17) . . ?
N12 Mo4 Mo3 91.4(2) . . ?
O2 Mo4 N8 91.7(3) . . ?
N12 Mo4 N8 173.8(3) . . ?
Mo3 Mo4 N8 92.74(19) . . ?
O2 Mo4 N10 164.5(3) . . ?
N12 Mo4 N10 88.0(3) . . ?
Mo3 Mo4 N10 92.4(2) . . ?
N8 Mo4 N10 87.3(3) . . ?
C10 N1 C11 118.5(6) . . ?
C10 N1 Mo1 117.5(5) . . ?
C11 N1 Mo1 123.9(4) . . ?
C10 N2 C21 121.1(7) . . ?
C10 N2 Mo2 116.3(5) . . ?
C21 N2 Mo2 122.5(5) . . ?
C30 N3 C31 118.2(7) . . ?
C30 N3 Mo1 117.5(5) . . ?
C31 N3 Mo1 123.0(6) . . ?
C30 N4 C41 116.6(7) . . ?
C30 N4 Mo2 117.9(6) . . ?
C41 N4 Mo2 121.5(5) . . ?
C50 N5 C51 118.2(7) . . ?
C50 N5 Mo1 116.9(5) . . ?
C51 N5 Mo1 124.9(5) . . ?
C50 N6 C61 118.4(7) . . ?
C50 N6 Mo2 117.8(5) . . ?
C61 N6 Mo2 123.7(5) . . ?
C70 N7 C71 118.4(7) . . ?
C70 N7 Mo3 117.9(5) . . ?
C71 N7 Mo3 123.6(5) . . ?
C70 N8 C81 118.7(7) . . ?
C70 N8 Mo4 116.9(6) . . ?
C81 N8 Mo4 124.3(5) . . ?
C90 N9 C91 115.9(8) . . ?
C90 N9 Mo3 118.7(6) . . ?
C91 N9 Mo3 125.2(6) . . ?
C90 N10 C131 117.1(16) . . ?
C90 N10 C101 114.3(16) . . ?
C131 N10 C101 5(3) . . ?
C90 N10 Mo4 117.2(6) . . ?
C131 N10 Mo4 125.4(15) . . ?
C101 N10 Mo4 128.5(16) . . ?
C110 N11 C111 120.5(7) . . ?
C110 N11 Mo3 117.2(6) . . ?
C111 N11 Mo3 122.3(5) . . ?
C110 N12 C121 117.6(19) . . ?
C110 N12 C141 120(2) . . ?
C121 N12 C141 12(4) . . ?
C110 N12 Mo4 119.1(5) . . ?
C121 N12 Mo4 123.2(19) . . ?
C141 N12 Mo4 120(2) . . ?
C27 O22 C24 118.6(13) . . ?
C34 O3 C37 115.4(9) . . ?
C44 O4 C47 117.8(10) . . ?
C54 O5 C57 116.4(12) . . ?
C67 O6 C64 116.9(11) . . ?
C74 O7 C77 114.1(10) . . ?
C84 O8 C87 117.9(10) . . ?
C97 O9 C94 117.8(10) . . ?
C114 O11 C117 116.1(10) . . ?
Mo2 O1 Mo1 148.6(3) 2_655 . ?
Mo3 O2 Mo4 151.0(3) 2_666 . ?
N2 C10 N1 122.1(7) . . ?
N2 C10 H10A 118.9 . . ?
N1 C10 H10A 118.9 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 122.0(4) . . ?
C16 C11 N1 118.0(4) . . ?
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 . . ?
O21 C14 C13 123.9(6) . . ?
O21 C14 C15 116.1(6) . . ?
C13 C14 C15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 120.0 . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C14 O21 C17 117.3(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 . . ?
C26 C21 C22 116.0(8) . . ?
C26 C21 N2 119.0(7) . . ?
C22 C21 N2 125.0(8) . . ?
C21 C22 C23 121.3(10) . . ?
C21 C22 H22B 119.4 . . ?
C23 C22 H22B 119.4 . . ?
C24 C23 C22 121.7(10) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 118.7(9) . . ?
C23 C24 O22 115.5(11) . . ?
C25 C24 O22 125.8(12) . . ?
C24 C25 C26 120.0(10) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C21 C26 C25 122.4(9) . . ?
C21 C26 H26A 118.8 . . ?
C25 C26 H26A 118.8 . . ?
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 119.9(8) . . ?
N4 C30 H30A 120.1 . . ?
N3 C30 H30A 120.1 . . ?
C36 C31 C32 117.3(8) . . ?
C36 C31 N3 119.4(8) . . ?
C32 C31 N3 123.2(8) . . ?
C33 C32 C31 121.3(9) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C32 C33 C34 119.6(9) . . ?
C32 C33 H33A 120.2 . . ?
C34 C33 H33A 120.2 . . ?
C35 C34 C33 120.9(9) . . ?
C35 C34 O3 125.1(10) . . ?
C33 C34 O3 114.0(9) . . ?
C34 C35 C36 119.1(9) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
C31 C36 C35 121.8(9) . . ?
C31 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
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 117.7(8) . . ?
C42 C41 N4 121.5(8) . . ?
C46 C41 N4 120.4(8) . . ?
C41 C42 C43 122.5(9) . . ?
C41 C42 H42A 118.7 . . ?
C43 C42 H42A 118.7 . . ?
C44 C43 C42 118.3(9) . . ?
C44 C43 H43A 120.9 . . ?
C42 C43 H43A 120.9 . . ?
C43 C44 C45 120.8(9) . . ?
C43 C44 O4 123.5(9) . . ?
C45 C44 O4 115.7(10) . . ?
C44 C45 C46 120.6(10) . . ?
C44 C45 H45A 119.7 . . ?
C46 C45 H45A 119.7 . . ?
C45 C46 C41 120.1(9) . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
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 121.4(7) . . ?
N6 C50 H50A 119.3 . . ?
N5 C50 H50A 119.3 . . ?
C56 C51 C52 117.0(8) . . ?
C56 C51 N5 120.7(8) . . ?
C52 C51 N5 122.2(9) . . ?
C53 C52 C51 120.9(11) . . ?
C53 C52 H52A 119.6 . . ?
C51 C52 H52A 119.6 . . ?
C54 C53 C52 119.3(11) . . ?
C54 C53 H53A 120.4 . . ?
C52 C53 H53A 120.4 . . ?
C55 C54 C53 120.7(10) . . ?
C55 C54 O5 123.5(12) . . ?
C53 C54 O5 115.8(12) . . ?
C54 C55 C56 119.4(11) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C51 C56 C55 122.7(10) . . ?
C51 C56 H56A 118.6 . . ?
C55 C56 H56A 118.6 . . ?
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 117.3(9) . . ?
C62 C61 N6 119.9(8) . . ?
C66 C61 N6 122.7(8) . . ?
C61 C62 C63 121.9(10) . . ?
C61 C62 H62A 119.1 . . ?
C63 C62 H62A 119.1 . . ?
C64 C63 C62 119.1(10) . . ?
C64 C63 H63A 120.5 . . ?
C62 C63 H63A 120.5 . . ?
C65 C64 C63 119.6(10) . . ?
C65 C64 O6 115.8(11) . . ?
C63 C64 O6 124.6(11) . . ?
C64 C65 C66 120.9(11) . . ?
C64 C65 H65A 119.6 . . ?
C66 C65 H65A 119.6 . . ?
C65 C66 C61 121.2(9) . . ?
C65 C66 H66A 119.4 . . ?
C61 C66 H66A 119.4 . . ?
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 121.2(8) . . ?
N8 C70 H70A 119.4 . . ?
N7 C70 H70A 119.4 . . ?
C72 C71 C76 117.3(9) . . ?
C72 C71 N7 119.2(9) . . ?
C76 C71 N7 123.4(9) . . ?
C71 C72 C73 122.2(10) . . ?
C71 C72 H72A 118.9 . . ?
C73 C72 H72A 118.9 . . ?
C74 C73 C72 119.7(11) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
O7 C74 C73 125.7(11) . . ?
O7 C74 C75 114.8(11) . . ?
C73 C74 C75 119.5(9) . . ?
C76 C75 C74 119.9(10) . . ?
C76 C75 H75A 120.1 . . ?
C74 C75 H75A 120.1 . . ?
C75 C76 C71 121.5(10) . . ?
C75 C76 H76A 119.2 . . ?
C71 C76 H76A 119.2 . . ?
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 117.2(9) . . ?
C86 C81 N8 123.4(8) . . ?
C82 C81 N8 119.2(8) . . ?
C81 C82 C83 120.5(10) . . ?
C81 C82 H82A 119.7 . . ?
C83 C82 H82A 119.7 . . ?
C84 C83 C82 122.4(11) . . ?
C84 C83 H83A 118.8 . . ?
C82 C83 H83A 118.8 . . ?
C83 C84 C85 118.4(10) . . ?
C83 C84 O8 118.4(11) . . ?
C85 C84 O8 123.2(10) . . ?
C84 C85 C86 119.6(10) . . ?
C84 C85 H85A 120.2 . . ?
C86 C85 H85A 120.2 . . ?
C81 C86 C85 121.9(9) . . ?
C81 C86 H86A 119.1 . . ?
C85 C86 H86A 119.1 . . ?
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 120.0(9) . . ?
N9 C90 H90A 120.0 . . ?
N10 C90 H90A 120.0 . . ?
C92 C91 C96 118.4(10) . . ?
C92 C91 N9 119.1(8) . . ?
C96 C91 N9 122.4(10) . . ?
C91 C92 C93 121.3(10) . . ?
C91 C92 H92A 119.3 . . ?
C93 C92 H92A 119.3 . . ?
C94 C93 C92 119.6(12) . . ?
C94 C93 H93A 120.2 . . ?
C92 C93 H93A 120.2 . . ?
C95 C94 C93 119.1(11) . . ?
C95 C94 O9 116.1(11) . . ?
C93 C94 O9 124.8(13) . . ?
C94 C95 C96 121.8(10) . . ?
C94 C95 H95A 119.1 . . ?
C96 C95 H95A 119.1 . . ?
C91 C96 C95 119.8(11) . . ?
C91 C96 H96A 120.1 . . ?
C95 C96 H96A 120.1 . . ?
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 . . ?
N12 C110 N11 120.1(7) . . ?
N12 C110 H11A 120.0 . . ?
N11 C110 H11A 120.0 . . ?
C112 C111 C116 117.4(9) . . ?
C112 C111 N11 119.0(8) . . ?
C116 C111 N11 123.5(8) . . ?
C111 C112 C113 122.3(9) . . ?
C111 C112 H11B 118.8 . . ?
C113 C112 H11B 118.8 . . ?
C114 C113 C112 119.0(10) . . ?
C114 C113 H11C 120.5 . . ?
C112 C113 H11C 120.5 . . ?
C113 C114 O11 125.2(10) . . ?
C113 C114 C115 119.3(10) . . ?
O11 C114 C115 115.5(9) . . ?
C116 C115 C114 121.5(10) . . ?
C116 C115 H11D 119.2 . . ?
C114 C115 H11D 119.2 . . ?
C115 C116 C111 120.4(9) . . ?
C115 C116 H11E 119.8 . . ?
C111 C116 H11E 119.8 . . ?
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 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 N12 116(3) . . ?
C126 C121 N12 124(3) . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H12A 120.0 . . ?
C121 C122 H12A 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H12B 120.0 . . ?
C124 C123 H12B 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 O12 122.4(16) . . ?
C125 C124 O12 117.5(15) . . ?
C124 C125 C126 120.0 . . ?
C124 C125 H12C 120.0 . . ?
C126 C125 H12C 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H12D 120.0 . . ?
C121 C126 H12D 120.0 . . ?
C127 O12 C124 130(3) . . ?
O12 C127 H12E 109.5 . . ?
O12 C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
O12 C127 H12G 109.5 . . ?
H12E C127 H12G 109.5 . . ?
H12F C127 H12G 109.5 . . ?
C142 C141 C146 120.0 . . ?
C142 C141 N12 121(3) . . ?
C146 C141 N12 118(3) . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H14A 120.0 . . ?
C141 C142 H14A 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H14B 120.0 . . ?
C144 C143 H14B 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 O14 117(2) . . ?
C145 C144 O14 123(2) . . ?
C146 C145 C144 120.0 . . ?
C146 C145 H14C 120.0 . . ?
C144 C145 H14C 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H14D 120.0 . . ?
C141 C146 H14D 120.0 . . ?
C147 O14 C144 134(4) . . ?
O14 C147 H14E 109.5 . . ?
O14 C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
O14 C147 H14G 109.5 . . ?
H14E C147 H14G 109.5 . . ?
H14F C147 H14G 109.5 . . ?
C102 C101 C106 120.0 . . ?
C102 C101 N10 125(2) . . ?
C106 C101 N10 115(2) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C102 C103 H10C 120.0 . . ?
O10 C104 C103 117.9(17) . . ?
O10 C104 C105 121.9(17) . . ?
C103 C104 C105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H10D 120.0 . . ?
C106 C105 H10D 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H10E 120.0 . . ?
C101 C106 H10E 120.0 . . ?
C107 O10 C104 126(3) . . ?
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 . . ?
C132 C131 C136 120.0 . . ?
C132 C131 N10 117.8(19) . . ?
C136 C131 N10 122.2(19) . . ?
C131 C132 C133 120.0 . . ?
C131 C132 H13A 120.0 . . ?
C133 C132 H13A 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H13B 120.0 . . ?
C132 C133 H13B 120.0 . . ?
O13 C134 C133 115.7(16) . . ?
O13 C134 C135 124.0(16) . . ?
C133 C134 C135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H13C 120.0 . . ?
C134 C135 H13C 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H13D 120.0 . . ?
C131 C136 H13D 120.0 . . ?
C137 O13 C134 123(2) . . ?
O13 C137 H13E 109.5 . . ?
O13 C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
O13 C137 H13G 109.5 . . ?
H13E C137 H13G 109.5 . . ?
H13F C137 H13G 109.5 . . ?
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 O1 1.952(6) . ?
Mo1 Mo2 2.1449(10) . ?
Mo1 N3 2.162(7) . ?
Mo1 N5 2.163(6) . ?
Mo1 N1 2.182(6) . ?
Mo2 O1 1.949(6) 2_655 ?
Mo2 N6 2.142(6) . ?
Mo2 N2 2.152(6) . ?
Mo2 N4 2.161(7) . ?
Mo3 O2 1.916(6) 2_666 ?
Mo3 Mo4 2.1495(11) . ?
Mo3 N7 2.161(6) . ?
Mo3 N11 2.165(7) . ?
Mo3 N9 2.173(8) . ?
Mo4 O2 1.931(6) . ?
Mo4 N12 2.146(7) . ?
Mo4 N8 2.156(6) . ?
Mo4 N10 2.186(7) . ?
N1 C10 1.321(9) . ?
N1 C11 1.443(7) . ?
N2 C10 1.306(10) . ?
N2 C21 1.423(9) . ?
N3 C30 1.326(10) . ?
N3 C31 1.423(10) . ?
N4 C30 1.314(10) . ?
N4 C41 1.434(11) . ?
N5 C50 1.327(10) . ?
N5 C51 1.420(10) . ?
N6 C50 1.300(9) . ?
N6 C61 1.430(10) . ?
N7 C70 1.323(10) . ?
N7 C71 1.410(10) . ?
N8 C70 1.314(10) . ?
N8 C81 1.426(11) . ?
N9 C90 1.325(11) . ?
N9 C91 1.441(12) . ?
N10 C90 1.330(11) . ?
N10 C131 1.432(13) . ?
N10 C101 1.452(13) . ?
N11 C110 1.325(9) . ?
N11 C111 1.424(11) . ?
N12 C110 1.314(10) . ?
N12 C121 1.436(13) . ?
N12 C141 1.443(14) . ?
O22 C27 1.33(2) . ?
O22 C24 1.376(12) . ?
O3 C34 1.384(10) . ?
O3 C37 1.412(13) . ?
O4 C44 1.387(11) . ?
O4 C47 1.415(13) . ?
O5 C54 1.381(12) . ?
O5 C57 1.39(2) . ?
O6 C67 1.389(16) . ?
O6 C64 1.390(12) . ?
O7 C74 1.373(11) . ?
O7 C77 1.427(14) . ?
O8 C84 1.381(12) . ?
O8 C87 1.400(15) . ?
O9 C97 1.354(12) . ?
O9 C94 1.376(13) . ?
O11 C114 1.369(12) . ?
O11 C117 1.401(14) . ?
O1 Mo2 1.949(6) 2_655 ?
O2 Mo3 1.916(6) 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 O21 1.374(6) . ?
C14 C15 1.3900 . ?
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 . ?
C21 C26 1.359(12) . ?
C21 C22 1.371(12) . ?
C22 C23 1.376(13) . ?
C22 H22B 0.9400 . ?
C23 C24 1.325(15) . ?
C23 H23A 0.9400 . ?
C24 C25 1.356(15) . ?
C25 C26 1.379(12) . ?
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 1.386(12) . ?
C31 C32 1.403(12) . ?
C32 C33 1.380(12) . ?
C32 H32A 0.9400 . ?
C33 C34 1.382(14) . ?
C33 H33A 0.9400 . ?
C34 C35 1.367(13) . ?
C35 C36 1.398(12) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C42 1.378(12) . ?
C41 C46 1.385(12) . ?
C42 C43 1.389(13) . ?
C42 H42A 0.9400 . ?
C43 C44 1.361(14) . ?
C43 H43A 0.9400 . ?
C44 C45 1.368(13) . ?
C45 C46 1.385(12) . ?
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 1.370(13) . ?
C51 C52 1.404(13) . ?
C52 C53 1.395(13) . ?
C52 H52A 0.9400 . ?
C53 C54 1.377(16) . ?
C53 H53A 0.9400 . ?
C54 C55 1.362(16) . ?
C55 C56 1.379(13) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C62 1.354(12) . ?
C61 C66 1.391(12) . ?
C62 C63 1.401(13) . ?
C62 H62A 0.9400 . ?
C63 C64 1.372(15) . ?
C63 H63A 0.9400 . ?
C64 C65 1.352(15) . ?
C65 C66 1.368(13) . ?
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 C72 1.382(13) . ?
C71 C76 1.391(13) . ?
C72 C73 1.384(13) . ?
C72 H72A 0.9400 . ?
C73 C74 1.374(15) . ?
C73 H73A 0.9400 . ?
C74 C75 1.394(15) . ?
C75 C76 1.377(12) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.370(13) . ?
C81 C82 1.375(12) . ?
C82 C83 1.383(13) . ?
C82 H82A 0.9400 . ?
C83 C84 1.344(15) . ?
C83 H83A 0.9400 . ?
C84 C85 1.374(14) . ?
C85 C86 1.401(13) . ?
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 1.367(13) . ?
C91 C96 1.375(13) . ?
C92 C93 1.395(14) . ?
C92 H92A 0.9400 . ?
C93 C94 1.367(15) . ?
C93 H93A 0.9400 . ?
C94 C95 1.352(16) . ?
C95 C96 1.385(15) . ?
C95 H95A 0.9400 . ?
C96 H96A 0.9400 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 H97C 0.9700 . ?
C110 H11A 0.9400 . ?
C111 C112 1.371(13) . ?
C111 C116 1.391(12) . ?
C112 C113 1.400(13) . ?
C112 H11B 0.9400 . ?
C113 C114 1.357(14) . ?
C113 H11C 0.9400 . ?
C114 C115 1.382(14) . ?
C115 C116 1.368(13) . ?
C115 H11D 0.9400 . ?
C116 H11E 0.9400 . ?
C117 H11F 0.9700 . ?
C117 H11G 0.9700 . ?
C117 H11H 0.9700 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C122 C123 1.3900 . ?
C122 H12A 0.9400 . ?
C123 C124 1.3900 . ?
C123 H12B 0.9400 . ?
C124 C125 1.3900 . ?
C124 O12 1.410(15) . ?
C125 C126 1.3900 . ?
C125 H12C 0.9400 . ?
C126 H12D 0.9400 . ?
O12 C127 1.03(3) . ?
C127 H12E 0.9700 . ?
C127 H12F 0.9700 . ?
C127 H12G 0.9700 . ?
C141 C142 1.3900 . ?
C141 C146 1.3900 . ?
C142 C143 1.3900 . ?
C142 H14A 0.9400 . ?
C143 C144 1.3900 . ?
C143 H14B 0.9400 . ?
C144 C145 1.3900 . ?
C144 O14 1.406(17) . ?
C145 C146 1.3900 . ?
C145 H14C 0.9400 . ?
C146 H14D 0.9400 . ?
O14 C147 1.04(4) . ?
C147 H14E 0.9700 . ?
C147 H14F 0.9700 . ?
C147 H14G 0.9700 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H10B 0.9400 . ?
C103 C104 1.3900 . ?
C103 H10C 0.9400 . ?
C104 O10 1.320(15) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H10D 0.9400 . ?
C106 H10E 0.9400 . ?
O10 C107 1.21(4) . ?
C107 H10F 0.9700 . ?
C107 H10G 0.9700 . ?
C107 H10H 0.9700 . ?
C131 C132 1.3900 . ?
C131 C136 1.3900 . ?
C132 C133 1.3900 . ?
C132 H13A 0.9400 . ?
C133 C134 1.3900 . ?
C133 H13B 0.9400 . ?
C134 O13 1.342(15) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 H13C 0.9400 . ?
C136 H13D 0.9400 . ?
O13 C137 1.22(4) . ?
C137 H13E 0.9700 . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129068
