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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/4/30/79/4307949.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_4307949
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                91.619(2)
_cell_angle_beta                 91.094(2)
_cell_angle_gamma                96.315(2)
_cell_formula_units_Z            2
_cell_length_a                   14.680(3)
_cell_length_b                   17.221(3)
_cell_length_c                   17.462(3)
_cell_measurement_reflns_used    7161
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.22
_cell_volume                     4384.8(14)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0605
_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            42130
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.475
_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         1.800
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         15360
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+23.5739P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1322
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                9575
_reflns_number_total             15360
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_05.cif
_cod_data_source_block           xl1-5
_cod_original_cell_volume        4384.9(14)
_cod_database_code               4307949
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 0.62014(4) -0.01988(4) -0.06383(4) 0.03661(17) Uani 1 1 d . . .
Mo2 Mo 0.48954(4) -0.03384(4) -0.12209(4) 0.03637(17) Uani 1 1 d . . .
Mo3 Mo 0.50429(5) 0.51448(4) 0.37919(4) 0.04305(19) Uani 1 1 d . . .
Mo4 Mo 0.63071(5) 0.51102(4) 0.44218(4) 0.04415(19) Uani 1 1 d . A .
N1 N 0.6385(4) 0.1034(3) -0.0914(3) 0.0356(13) Uani 1 1 d . . .
N2 N 0.4990(4) 0.0862(3) -0.1545(3) 0.0364(13) Uani 1 1 d . . .
N3 N 0.6909(4) -0.0405(3) -0.1685(3) 0.0409(14) Uani 1 1 d . . .
N4 N 0.5509(4) -0.0538(4) -0.2309(3) 0.0417(14) Uani 1 1 d . . .
N5 N 0.6095(4) -0.1426(3) -0.0388(3) 0.0351(13) Uani 1 1 d . . .
N6 N 0.4706(4) -0.1565(3) -0.1029(3) 0.0357(13) Uani 1 1 d . . .
N7 N 0.5152(4) 0.6401(3) 0.3930(4) 0.0440(15) Uani 1 1 d . . .
N8 N 0.6502(4) 0.6358(3) 0.4605(4) 0.0438(15) Uani 1 1 d . . .
N9 N 0.5761(5) 0.5297(4) 0.2721(4) 0.0498(16) Uani 1 1 d . . .
N10 N 0.7124(5) 0.5284(4) 0.3392(4) 0.0480(16) Uani 1 1 d D . .
N11 N 0.4897(4) 0.3898(3) 0.3572(4) 0.0463(15) Uani 1 1 d . . .
N12 N 0.6265(4) 0.3875(3) 0.4213(4) 0.0446(15) Uani 1 1 d D . .
O22 O 0.2315(6) 0.1968(6) -0.3406(6) 0.131(4) Uani 1 1 d . . .
O3 O 1.0730(4) 0.0036(4) -0.1803(4) 0.079(2) Uani 1 1 d . . .
O4 O 0.3348(5) -0.0147(4) -0.4903(4) 0.086(2) Uani 1 1 d . . .
O5 O 0.8771(5) -0.2847(5) 0.1196(5) 0.104(3) Uani 1 1 d . . .
O6 O 0.1751(5) -0.3587(5) -0.2230(6) 0.123(3) Uani 1 1 d . . .
O7 O 0.2354(4) 0.8120(4) 0.2970(4) 0.082(2) Uani 1 1 d . . .
O8 O 0.9445(5) 0.7807(5) 0.6398(5) 0.102(3) Uani 1 1 d . . .
O9 O 0.3931(6) 0.5836(5) -0.0014(4) 0.096(2) Uani 1 1 d . . .
O11 O 0.1968(5) 0.2464(4) 0.1768(4) 0.089(2) Uani 1 1 d . . .
O1 O 0.5989(3) 0.0118(3) 0.0430(3) 0.0407(11) Uani 1 1 d . . .
O2 O 0.5915(3) 0.4963(3) 0.5463(3) 0.0465(13) Uani 1 1 d . . .
C10 C 0.5738(5) 0.1306(4) -0.1328(4) 0.0389(17) Uani 1 1 d . . .
H10A H 0.5814 0.1831 -0.1472 0.047 Uiso 1 1 calc R . .
C11 C 0.7127(3) 0.1580(3) -0.0613(3) 0.0422(18) Uani 1 1 d G . .
C12 C 0.7023(3) 0.2361(3) -0.0459(3) 0.056(2) Uani 1 1 d G . .
H12 H 0.6451 0.2545 -0.0542 0.067 Uiso 1 1 calc R . .
C13 C 0.7765(4) 0.2870(2) -0.0183(4) 0.069(3) Uani 1 1 d G . .
H13 H 0.7694 0.3398 -0.0079 0.083 Uiso 1 1 calc R . .
C14 C 0.8611(3) 0.2598(3) -0.0061(4) 0.069(3) Uani 1 1 d GD . .
C15 C 0.8715(3) 0.1816(3) -0.0215(3) 0.059(2) Uani 1 1 d G . .
H15 H 0.9287 0.1632 -0.0133 0.071 Uiso 1 1 calc R . .
C16 C 0.7973(3) 0.1307(2) -0.0491(3) 0.050(2) Uani 1 1 d G . .
H16 H 0.8044 0.0779 -0.0595 0.060 Uiso 1 1 calc R . .
O21 O 0.9382(5) 0.3052(4) 0.0220(5) 0.106(3) Uani 1 1 d D . .
C17 C 0.9344(11) 0.3872(6) 0.0258(13) 0.203(11) Uani 1 1 d D . .
H17D H 0.8793 0.3995 -0.0005 0.305 Uiso 1 1 calc R . .
H17E H 0.9878 0.4133 0.0015 0.305 Uiso 1 1 calc R . .
H17F H 0.9337 0.4049 0.0790 0.305 Uiso 1 1 calc R . .
C21 C 0.4309(5) 0.1160(4) -0.2008(4) 0.0398(17) Uani 1 1 d . . .
C22 C 0.4331(6) 0.1915(6) -0.2244(5) 0.066(3) Uani 1 1 d . . .
H22B H 0.4827 0.2281 -0.2086 0.080 Uiso 1 1 calc R . .
C23 C 0.3654(7) 0.2151(6) -0.2702(6) 0.079(3) Uani 1 1 d . . .
H23A H 0.3695 0.2674 -0.2851 0.095 Uiso 1 1 calc R . .
C24 C 0.2935(7) 0.1653(7) -0.2941(6) 0.074(3) Uani 1 1 d . . .
C25 C 0.2882(6) 0.0901(6) -0.2724(6) 0.070(3) Uani 1 1 d . . .
H25A H 0.2380 0.0544 -0.2886 0.084 Uiso 1 1 calc R . .
C26 C 0.3566(6) 0.0659(5) -0.2264(5) 0.056(2) Uani 1 1 d . . .
H26A H 0.3521 0.0135 -0.2121 0.067 Uiso 1 1 calc R . .
C27 C 0.1632(10) 0.1476(12) -0.3738(10) 0.176(9) Uani 1 1 d . . .
H27A H 0.1251 0.1769 -0.4055 0.264 Uiso 1 1 calc R . .
H27B H 0.1263 0.1219 -0.3344 0.264 Uiso 1 1 calc R . .
H27C H 0.1891 0.1086 -0.4053 0.264 Uiso 1 1 calc R . .
C30 C 0.6412(5) -0.0470(4) -0.2335(4) 0.0411(17) Uani 1 1 d . . .
H30A H 0.6704 -0.0468 -0.2810 0.049 Uiso 1 1 calc R . .
C31 C 0.7880(5) -0.0314(4) -0.1732(4) 0.0434(18) Uani 1 1 d . . .
C32 C 0.8350(5) 0.0166(5) -0.2263(5) 0.052(2) Uani 1 1 d . . .
H32A H 0.8017 0.0426 -0.2622 0.062 Uiso 1 1 calc R . .
C33 C 0.9292(6) 0.0263(5) -0.2265(5) 0.063(2) Uani 1 1 d . . .
H33A H 0.9597 0.0583 -0.2629 0.075 Uiso 1 1 calc R . .
C34 C 0.9787(5) -0.0103(5) -0.1743(6) 0.058(2) Uani 1 1 d . . .
C35 C 0.9353(6) -0.0558(5) -0.1199(5) 0.055(2) Uani 1 1 d . . .
H35A H 0.9695 -0.0792 -0.0826 0.066 Uiso 1 1 calc R . .
C36 C 0.8399(5) -0.0668(5) -0.1205(5) 0.050(2) Uani 1 1 d . . .
H36A H 0.8101 -0.0992 -0.0841 0.060 Uiso 1 1 calc R . .
C37 C 1.1257(6) -0.0335(7) -0.1263(8) 0.097(4) Uani 1 1 d . . .
H37A H 1.1902 -0.0157 -0.1320 0.145 Uiso 1 1 calc R . .
H37B H 1.1156 -0.0896 -0.1351 0.145 Uiso 1 1 calc R . .
H37C H 1.1073 -0.0204 -0.0749 0.145 Uiso 1 1 calc R . .
C41 C 0.5026(5) -0.0463(5) -0.3019(4) 0.0457(18) Uani 1 1 d . . .
C42 C 0.5182(6) 0.0200(5) -0.3442(4) 0.054(2) Uani 1 1 d . . .
H42A H 0.5663 0.0582 -0.3289 0.065 Uiso 1 1 calc R . .
C43 C 0.4654(7) 0.0324(6) -0.4084(5) 0.065(3) Uani 1 1 d . . .
H43A H 0.4782 0.0776 -0.4368 0.079 Uiso 1 1 calc R . .
C44 C 0.3943(7) -0.0227(5) -0.4295(5) 0.061(2) Uani 1 1 d . . .
C45 C 0.3779(6) -0.0899(5) -0.3895(5) 0.065(2) Uani 1 1 d . . .
H45A H 0.3301 -0.1281 -0.4054 0.078 Uiso 1 1 calc R . .
C46 C 0.4317(6) -0.1016(5) -0.3255(5) 0.054(2) Uani 1 1 d . . .
H46A H 0.4197 -0.1477 -0.2981 0.065 Uiso 1 1 calc R . .
C47 C 0.3366(9) 0.0601(7) -0.5226(6) 0.102(4) Uani 1 1 d . . .
H47A H 0.2904 0.0583 -0.5632 0.153 Uiso 1 1 calc R . .
H47B H 0.3966 0.0749 -0.5434 0.153 Uiso 1 1 calc R . .
H47C H 0.3240 0.0981 -0.4833 0.153 Uiso 1 1 calc R . .
C50 C 0.5340(5) -0.1864(4) -0.0630(4) 0.0372(16) Uani 1 1 d . . .
H50A H 0.5257 -0.2397 -0.0513 0.045 Uiso 1 1 calc R . .
C51 C 0.6766(5) -0.1800(4) 0.0023(5) 0.0452(19) Uani 1 1 d . . .
C52 C 0.6950(6) -0.2565(5) -0.0154(6) 0.066(3) Uani 1 1 d . . .
H52A H 0.6619 -0.2855 -0.0552 0.079 Uiso 1 1 calc R . .
C53 C 0.7620(7) -0.2894(6) 0.0257(7) 0.080(3) Uani 1 1 d . . .
H53A H 0.7726 -0.3414 0.0148 0.097 Uiso 1 1 calc R . .
C54 C 0.8130(6) -0.2467(7) 0.0823(6) 0.073(3) Uani 1 1 d . . .
C55 C 0.7962(6) -0.1717(6) 0.0997(6) 0.070(3) Uani 1 1 d . . .
H55A H 0.8305 -0.1422 0.1386 0.084 Uiso 1 1 calc R . .
C56 C 0.7283(6) -0.1402(5) 0.0597(5) 0.058(2) Uani 1 1 d . . .
H56A H 0.7169 -0.0888 0.0723 0.070 Uiso 1 1 calc R . .
C57 C 0.9383(10) -0.2388(10) 0.1679(12) 0.180(9) Uani 1 1 d . . .
H57A H 0.9805 -0.2712 0.1913 0.271 Uiso 1 1 calc R . .
H57B H 0.9049 -0.2142 0.2076 0.271 Uiso 1 1 calc R . .
H57C H 0.9725 -0.1987 0.1387 0.271 Uiso 1 1 calc R . .
C61 C 0.3951(5) -0.2084(4) -0.1329(4) 0.0414(17) Uani 1 1 d . . .
C62 C 0.3125(5) -0.1811(5) -0.1441(5) 0.055(2) Uani 1 1 d . . .
H62A H 0.3062 -0.1287 -0.1308 0.066 Uiso 1 1 calc R . .
C63 C 0.2366(6) -0.2288(6) -0.1748(6) 0.070(3) Uani 1 1 d . . .
H63A H 0.1801 -0.2088 -0.1823 0.084 Uiso 1 1 calc R . .
C64 C 0.2457(7) -0.3053(6) -0.1939(6) 0.074(3) Uani 1 1 d . . .
C65 C 0.3280(7) -0.3332(6) -0.1849(6) 0.071(3) Uani 1 1 d . . .
H65A H 0.3343 -0.3853 -0.1992 0.085 Uiso 1 1 calc R . .
C66 C 0.4022(6) -0.2856(5) -0.1551(5) 0.053(2) Uani 1 1 d . . .
H66A H 0.4589 -0.3056 -0.1495 0.064 Uiso 1 1 calc R . .
C67 C 0.0896(8) -0.3329(9) -0.2337(10) 0.155(8) Uani 1 1 d . . .
H67A H 0.0466 -0.3758 -0.2538 0.233 Uiso 1 1 calc R . .
H67B H 0.0941 -0.2909 -0.2697 0.233 Uiso 1 1 calc R . .
H67C H 0.0683 -0.3140 -0.1851 0.233 Uiso 1 1 calc R . .
C70 C 0.5869(5) 0.6758(4) 0.4312(4) 0.0450(18) Uani 1 1 d . . .
H70A H 0.5930 0.7305 0.4377 0.054 Uiso 1 1 calc R . .
C71 C 0.4465(5) 0.6859(4) 0.3680(5) 0.048(2) Uani 1 1 d . . .
C72 C 0.3936(6) 0.6611(5) 0.3044(5) 0.058(2) Uani 1 1 d . . .
H72A H 0.4052 0.6147 0.2784 0.069 Uiso 1 1 calc R . .
C73 C 0.3237(6) 0.7015(6) 0.2771(6) 0.062(2) Uani 1 1 d . . .
H73A H 0.2900 0.6836 0.2325 0.075 Uiso 1 1 calc R . .
C74 C 0.3044(6) 0.7678(5) 0.3159(6) 0.059(2) Uani 1 1 d . . .
C75 C 0.3561(6) 0.7940(5) 0.3812(6) 0.061(2) Uani 1 1 d . . .
H75A H 0.3437 0.8399 0.4075 0.073 Uiso 1 1 calc R . .
C76 C 0.4249(6) 0.7530(4) 0.4071(5) 0.057(2) Uani 1 1 d . . .
H76A H 0.4581 0.7705 0.4520 0.069 Uiso 1 1 calc R . .
C77 C 0.1714(7) 0.7770(7) 0.2412(7) 0.091(4) Uani 1 1 d . . .
H77A H 0.1246 0.8114 0.2320 0.136 Uiso 1 1 calc R . .
H77B H 0.1431 0.7276 0.2595 0.136 Uiso 1 1 calc R . .
H77C H 0.2027 0.7679 0.1939 0.136 Uiso 1 1 calc R . .
C81 C 0.7234(5) 0.6768(4) 0.5053(4) 0.0455(18) Uani 1 1 d . . .
C82 C 0.8072(6) 0.6480(5) 0.5079(6) 0.066(3) Uani 1 1 d . . .
H82A H 0.8157 0.6026 0.4789 0.080 Uiso 1 1 calc R . .
C83 C 0.8788(7) 0.6844(7) 0.5523(6) 0.083(3) Uani 1 1 d . . .
H83A H 0.9353 0.6635 0.5526 0.099 Uiso 1 1 calc R . .
C84 C 0.8699(7) 0.7499(6) 0.5957(6) 0.069(3) Uani 1 1 d . . .
C85 C 0.7870(7) 0.7798(5) 0.5944(5) 0.063(2) Uani 1 1 d . . .
H85A H 0.7793 0.8253 0.6235 0.075 Uiso 1 1 calc R . .
C86 C 0.7146(6) 0.7425(5) 0.5500(5) 0.056(2) Uani 1 1 d . . .
H86A H 0.6577 0.7629 0.5506 0.067 Uiso 1 1 calc R . .
C87 C 0.9398(9) 0.8532(8) 0.6772(8) 0.115(5) Uani 1 1 d . . .
H87A H 0.9950 0.8671 0.7082 0.173 Uiso 1 1 calc R . .
H87B H 0.8868 0.8500 0.7097 0.173 Uiso 1 1 calc R . .
H87C H 0.9343 0.8928 0.6394 0.173 Uiso 1 1 calc R . .
C90 C 0.6662(6) 0.5357(4) 0.2742(5) 0.049(2) Uani 1 1 d . B .
H90A H 0.6985 0.5452 0.2289 0.059 Uiso 1 1 calc R . .
C91 C 0.5327(6) 0.5409(5) 0.1992(5) 0.051(2) Uani 1 1 d . . .
C92 C 0.4632(7) 0.4874(5) 0.1720(5) 0.064(2) Uani 1 1 d . . .
H92A H 0.4479 0.4416 0.1993 0.077 Uiso 1 1 calc R . .
C93 C 0.4146(8) 0.4990(6) 0.1051(6) 0.077(3) Uani 1 1 d . . .
H93A H 0.3662 0.4619 0.0880 0.093 Uiso 1 1 calc R . .
C94 C 0.4371(8) 0.5640(7) 0.0645(6) 0.075(3) Uani 1 1 d . . .
C95 C 0.5085(8) 0.6165(6) 0.0890(6) 0.078(3) Uani 1 1 d . . .
H95A H 0.5256 0.6606 0.0598 0.093 Uiso 1 1 calc R . .
C96 C 0.5564(7) 0.6061(5) 0.1560(6) 0.067(3) Uani 1 1 d . . .
H96A H 0.6051 0.6432 0.1724 0.080 Uiso 1 1 calc R . .
C97 C 0.3258(5) 0.5302(4) -0.0313(4) 0.116(5) Uani 1 1 d . . .
H97A H 0.2992 0.5508 -0.0768 0.173 Uiso 1 1 calc R . .
H97B H 0.2786 0.5196 0.0063 0.173 Uiso 1 1 calc R . .
H97C H 0.3514 0.4823 -0.0449 0.173 Uiso 1 1 calc R . .
C110 C 0.5558(5) 0.3503(4) 0.3833(4) 0.048(2) Uani 1 1 d R A .
H11A H 0.5523 0.2959 0.3746 0.058 Uiso 1 1 calc R . .
C111 C 0.4137(6) 0.3499(4) 0.3143(4) 0.0444(18) Uani 1 1 d . . .
C112 C 0.3333(6) 0.3841(5) 0.3097(5) 0.059(2) Uani 1 1 d . . .
H11B H 0.3284 0.4304 0.3384 0.071 Uiso 1 1 calc R . .
C113 C 0.2593(6) 0.3525(5) 0.2642(5) 0.065(2) Uani 1 1 d . . .
H11C H 0.2058 0.3777 0.2615 0.078 Uiso 1 1 calc R . .
C114 C 0.2648(7) 0.2840(5) 0.2228(5) 0.064(2) Uani 1 1 d . . .
C115 C 0.3444(6) 0.2484(5) 0.2284(5) 0.059(2) Uani 1 1 d . . .
H11D H 0.3484 0.2010 0.2012 0.071 Uiso 1 1 calc R . .
C116 C 0.4176(6) 0.2804(5) 0.2726(5) 0.052(2) Uani 1 1 d . . .
H11E H 0.4712 0.2552 0.2748 0.063 Uiso 1 1 calc R . .
C117 C 0.1191(8) 0.2851(8) 0.1658(8) 0.117(5) Uani 1 1 d . . .
H11F H 0.0747 0.2529 0.1334 0.175 Uiso 1 1 calc R . .
H11G H 0.1363 0.3343 0.1414 0.175 Uiso 1 1 calc R . .
H11H H 0.0922 0.2951 0.2150 0.175 Uiso 1 1 calc R . .
C121 C 0.6938(15) 0.3411(18) 0.4510(18) 0.042(5) Uani 0.541(15) 1 d PGD A 1
C122 C 0.734(2) 0.3664(17) 0.5213(17) 0.060(4) Uani 0.541(15) 1 d PG A 1
H12A H 0.7103 0.4062 0.5501 0.072 Uiso 0.541(15) 1 calc PR A 1
C123 C 0.8097(17) 0.3330(13) 0.5490(11) 0.060(5) Uani 0.541(15) 1 d PG A 1
H12B H 0.8370 0.3501 0.5965 0.072 Uiso 0.541(15) 1 calc PR A 1
C124 C 0.8449(11) 0.2742(11) 0.5064(11) 0.060(5) Uani 0.541(15) 1 d PGD A 1
C125 C 0.8046(16) 0.2489(13) 0.4361(12) 0.080(7) Uani 0.541(15) 1 d PG A 1
H12C H 0.8284 0.2092 0.4073 0.095 Uiso 0.541(15) 1 calc PR A 1
C126 C 0.7290(14) 0.2823(16) 0.4084(12) 0.062(6) Uani 0.541(15) 1 d PG A 1
H12D H 0.7017 0.2652 0.3609 0.075 Uiso 0.541(15) 1 calc PR A 1
O12 O 0.9171(19) 0.2351(15) 0.532(2) 0.155(12) Uani 0.541(15) 1 d PD A 1
C127 C 0.961(3) 0.241(2) 0.575(2) 0.186(13) Uiso 0.541(15) 1 d PD A 1
H12E H 0.9993 0.1984 0.5734 0.279 Uiso 0.541(15) 1 calc PR A 1
H12F H 0.9275 0.2391 0.6228 0.279 Uiso 0.541(15) 1 calc PR A 1
H12G H 0.9988 0.2903 0.5730 0.279 Uiso 0.541(15) 1 calc PR A 1
C141 C 0.7069(19) 0.348(2) 0.436(2) 0.042(5) Uani 0.459(15) 1 d PGD A 2
C142 C 0.750(3) 0.356(2) 0.508(2) 0.060(4) Uani 0.459(15) 1 d PG A 2
H14A H 0.7323 0.3929 0.5441 0.072 Uiso 0.459(15) 1 calc PR A 2
C143 C 0.818(2) 0.3093(16) 0.5267(12) 0.060(5) Uani 0.459(15) 1 d PG A 2
H14B H 0.8465 0.3147 0.5754 0.072 Uiso 0.459(15) 1 calc PR A 2
C144 C 0.8432(15) 0.2547(13) 0.4733(12) 0.060(5) Uani 0.459(15) 1 d PGD A 2
C145 C 0.801(2) 0.2468(16) 0.4014(13) 0.080(7) Uani 0.459(15) 1 d PG A 2
H14C H 0.8178 0.2099 0.3653 0.095 Uiso 0.459(15) 1 calc PR A 2
C146 C 0.7324(18) 0.294(2) 0.3827(16) 0.062(6) Uani 0.459(15) 1 d PG A 2
H14D H 0.7036 0.2882 0.3340 0.075 Uiso 0.459(15) 1 calc PR A 2
O14 O 0.910(2) 0.2085(16) 0.497(3) 0.155(12) Uani 0.459(15) 1 d PD A 2
C147 C 0.913(3) 0.157(2) 0.522(3) 0.186(13) Uiso 0.459(15) 1 d PD A 2
H14E H 0.9622 0.1315 0.4991 0.279 Uiso 0.459(15) 1 calc PR A 2
H14F H 0.8554 0.1247 0.5132 0.279 Uiso 0.459(15) 1 calc PR A 2
H14G H 0.9251 0.1657 0.5762 0.279 Uiso 0.459(15) 1 calc PR A 2
C101 C 0.8114(7) 0.5346(15) 0.3319(15) 0.051(2) Uani 0.483(13) 1 d PGD B 1
C102 C 0.8609(10) 0.5737(12) 0.2749(12) 0.071(6) Uani 0.483(13) 1 d PG B 1
H10B H 0.8307 0.6020 0.2388 0.085 Uiso 0.483(13) 1 calc PR B 1
C103 C 0.9550(9) 0.5710(11) 0.2711(10) 0.079(5) Uani 0.483(13) 1 d PG B 1
H10C H 0.9885 0.5974 0.2326 0.094 Uiso 0.483(13) 1 calc PR B 1
C104 C 0.9996(7) 0.5292(10) 0.3245(12) 0.072(5) Uani 0.483(13) 1 d PGD B 1
C105 C 0.9500(13) 0.4901(12) 0.3815(13) 0.061(3) Uani 0.483(13) 1 d PGD B 1
H10D H 0.9802 0.4618 0.4176 0.073 Uiso 0.483(13) 1 calc PR B 1
C106 C 0.8559(13) 0.4928(16) 0.3852(15) 0.058(5) Uani 0.483(13) 1 d PG B 1
H10E H 0.8225 0.4664 0.4238 0.069 Uiso 0.483(13) 1 calc PR B 1
O10 O 1.0904(12) 0.533(2) 0.322(3) 0.131(10) Uani 0.483(13) 1 d PD B 1
C107 C 1.140(2) 0.498(5) 0.362(8) 0.22(3) Uani 0.483(13) 1 d PD B 1
H10F H 1.2025 0.5056 0.3436 0.329 Uiso 0.483(13) 1 calc PR B 1
H10G H 1.1189 0.4426 0.3605 0.329 Uiso 0.483(13) 1 calc PR B 1
H10H H 1.1394 0.5182 0.4145 0.329 Uiso 0.483(13) 1 calc PR B 1
C131 C 0.8091(7) 0.5379(13) 0.3385(14) 0.051(2) Uani 0.517(13) 1 d PGD B 2
C132 C 0.8496(9) 0.6052(12) 0.3054(10) 0.071(6) Uani 0.517(13) 1 d PG B 2
H13A H 0.8128 0.6412 0.2848 0.085 Uiso 0.517(13) 1 calc PR B 2
C133 C 0.9445(9) 0.6193(10) 0.3026(11) 0.079(5) Uani 0.517(13) 1 d PG B 2
H13B H 0.9719 0.6648 0.2802 0.094 Uiso 0.517(13) 1 calc PR B 2
C134 C 0.9989(6) 0.5661(10) 0.3330(11) 0.072(5) Uani 0.517(13) 1 d PGD B 2
C135 C 0.9584(11) 0.4988(10) 0.3661(14) 0.061(3) Uani 0.517(13) 1 d PG B 2
H13C H 0.9952 0.4628 0.3867 0.073 Uiso 0.517(13) 1 calc PR B 2
C136 C 0.8635(12) 0.4847(12) 0.3689(16) 0.058(5) Uani 0.517(13) 1 d PG B 2
H13D H 0.8361 0.4391 0.3913 0.069 Uiso 0.517(13) 1 calc PR B 2
O13 O 1.0905(11) 0.5797(17) 0.322(2) 0.131(10) Uani 0.517(13) 1 d PD B 2
C137 C 1.1419(19) 0.528(4) 0.327(8) 0.22(3) Uani 0.517(13) 1 d PD B 2
H13E H 1.2040 0.5488 0.3153 0.329 Uiso 0.517(13) 1 calc PR B 2
H13F H 1.1216 0.4855 0.2902 0.329 Uiso 0.517(13) 1 calc PR B 2
H13G H 1.1405 0.5077 0.3781 0.329 Uiso 0.517(13) 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 107.04(14) . . ?
O1 Mo1 N3 160.3(2) . . ?
Mo2 Mo1 N3 92.04(16) . . ?
O1 Mo1 N5 93.2(2) . . ?
Mo2 Mo1 N5 91.64(15) . . ?
N3 Mo1 N5 91.1(2) . . ?
O1 Mo1 N1 88.5(2) . . ?
Mo2 Mo1 N1 90.45(14) . . ?
N3 Mo1 N1 86.4(2) . . ?
N5 Mo1 N1 176.8(2) . . ?
O1 Mo2 N6 92.4(2) 2_655 . ?
O1 Mo2 Mo1 104.90(14) 2_655 . ?
N6 Mo2 Mo1 92.44(15) . . ?
O1 Mo2 N2 89.7(2) 2_655 . ?
N6 Mo2 N2 172.9(2) . . ?
Mo1 Mo2 N2 93.60(15) . . ?
O1 Mo2 N4 162.5(2) 2_655 . ?
N6 Mo2 N4 91.1(2) . . ?
Mo1 Mo2 N4 92.05(16) . . ?
N2 Mo2 N4 84.9(2) . . ?
O2 Mo3 Mo4 106.07(16) 2_666 . ?
O2 Mo3 N11 90.9(2) 2_666 . ?
Mo4 Mo3 N11 92.12(17) . . ?
O2 Mo3 N7 90.7(2) 2_666 . ?
Mo4 Mo3 N7 91.06(16) . . ?
N11 Mo3 N7 175.9(2) . . ?
O2 Mo3 N9 162.3(2) 2_666 . ?
Mo4 Mo3 N9 91.59(19) . . ?
N11 Mo3 N9 89.1(2) . . ?
N7 Mo3 N9 88.2(2) . . ?
O2 Mo4 N12 91.7(2) . . ?
O2 Mo4 Mo3 103.30(16) . . ?
N12 Mo4 Mo3 91.56(17) . . ?
O2 Mo4 N8 91.3(2) . . ?
N12 Mo4 N8 173.9(2) . . ?
Mo3 Mo4 N8 92.91(17) . . ?
O2 Mo4 N10 164.2(2) . . ?
N12 Mo4 N10 88.4(2) . . ?
Mo3 Mo4 N10 92.47(18) . . ?
N8 Mo4 N10 87.2(2) . . ?
C10 N1 C11 118.2(5) . . ?
C10 N1 Mo1 117.8(4) . . ?
C11 N1 Mo1 123.7(4) . . ?
C10 N2 C21 120.7(6) . . ?
C10 N2 Mo2 116.6(4) . . ?
C21 N2 Mo2 122.6(4) . . ?
C30 N3 C31 118.3(6) . . ?
C30 N3 Mo1 117.3(5) . . ?
C31 N3 Mo1 123.0(5) . . ?
C30 N4 C41 116.5(6) . . ?
C30 N4 Mo2 118.0(5) . . ?
C41 N4 Mo2 121.7(5) . . ?
C50 N5 C51 117.5(6) . . ?
C50 N5 Mo1 117.1(4) . . ?
C51 N5 Mo1 125.4(5) . . ?
C50 N6 C61 117.8(6) . . ?
C50 N6 Mo2 117.9(4) . . ?
C61 N6 Mo2 124.3(4) . . ?
C70 N7 C71 118.0(6) . . ?
C70 N7 Mo3 118.3(5) . . ?
C71 N7 Mo3 123.6(5) . . ?
C70 N8 C81 118.6(6) . . ?
C70 N8 Mo4 116.9(5) . . ?
C81 N8 Mo4 124.4(5) . . ?
C90 N9 C91 116.8(7) . . ?
C90 N9 Mo3 118.3(5) . . ?
C91 N9 Mo3 124.6(5) . . ?
C90 N10 C131 118.7(12) . . ?
C90 N10 C101 114.6(12) . . ?
C131 N10 C101 5(2) . . ?
C90 N10 Mo4 116.4(5) . . ?
C131 N10 Mo4 124.8(11) . . ?
C101 N10 Mo4 129.0(11) . . ?
C110 N11 C111 120.1(6) . . ?
C110 N11 Mo3 117.4(5) . . ?
C111 N11 Mo3 122.5(5) . . ?
C110 N12 C121 117.2(15) . . ?
C110 N12 C141 119.7(18) . . ?
C121 N12 C141 14(3) . . ?
C110 N12 Mo4 119.0(5) . . ?
C121 N12 Mo4 123.7(15) . . ?
C141 N12 Mo4 120.3(18) . . ?
C27 O22 C24 117.7(12) . . ?
C34 O3 C37 116.1(8) . . ?
C44 O4 C47 117.6(8) . . ?
C54 O5 C57 116.1(10) . . ?
C64 O6 C67 117.8(10) . . ?
C74 O7 C77 114.8(8) . . ?
C84 O8 C87 117.6(9) . . ?
C97 O9 C94 116.9(8) . . ?
C114 O11 C117 116.3(8) . . ?
Mo1 O1 Mo2 148.0(3) . 2_655 ?
Mo3 O2 Mo4 150.6(3) 2_666 . ?
N2 C10 N1 121.5(6) . . ?
N2 C10 H10A 119.3 . . ?
N1 C10 H10A 119.3 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 122.1(4) . . ?
C16 C11 N1 117.9(4) . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O21 C14 C15 115.6(5) . . ?
O21 C14 C13 124.4(5) . . ?
C15 C14 C13 120.0 . . ?
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 116.8(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 . . ?
C22 C21 C26 115.6(7) . . ?
C22 C21 N2 125.7(7) . . ?
C26 C21 N2 118.7(6) . . ?
C23 C22 C21 122.0(9) . . ?
C23 C22 H22B 119.0 . . ?
C21 C22 H22B 119.0 . . ?
C24 C23 C22 121.3(9) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 119.0(8) . . ?
C23 C24 O22 114.9(10) . . ?
C25 C24 O22 126.1(11) . . ?
C24 C25 C26 119.9(9) . . ?
C24 C25 H25A 120.1 . . ?
C26 C25 H25A 120.1 . . ?
C21 C26 C25 122.2(8) . . ?
C21 C26 H26A 118.9 . . ?
C25 C26 H26A 118.9 . . ?
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 119.7(6) . . ?
N4 C30 H30A 120.2 . . ?
N3 C30 H30A 120.2 . . ?
C36 C31 C32 117.5(7) . . ?
C36 C31 N3 119.5(7) . . ?
C32 C31 N3 122.9(7) . . ?
C33 C32 C31 120.8(8) . . ?
C33 C32 H32A 119.6 . . ?
C31 C32 H32A 119.6 . . ?
C34 C33 C32 120.4(8) . . ?
C34 C33 H33A 119.8 . . ?
C32 C33 H33A 119.8 . . ?
C33 C34 C35 120.6(8) . . ?
C33 C34 O3 115.2(8) . . ?
C35 C34 O3 124.2(8) . . ?
C34 C35 C36 119.0(8) . . ?
C34 C35 H35A 120.5 . . ?
C36 C35 H35A 120.5 . . ?
C31 C36 C35 121.6(8) . . ?
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 117.8(7) . . ?
C42 C41 N4 121.3(7) . . ?
C46 C41 N4 120.6(7) . . ?
C41 C42 C43 122.3(8) . . ?
C41 C42 H42A 118.9 . . ?
C43 C42 H42A 118.9 . . ?
C44 C43 C42 118.7(8) . . ?
C44 C43 H43A 120.7 . . ?
C42 C43 H43A 120.7 . . ?
C43 C44 C45 120.5(8) . . ?
C43 C44 O4 123.6(8) . . ?
C45 C44 O4 115.9(9) . . ?
C44 C45 C46 120.2(8) . . ?
C44 C45 H45A 119.9 . . ?
C46 C45 H45A 119.9 . . ?
C41 C46 C45 120.6(7) . . ?
C41 C46 H46A 119.7 . . ?
C45 C46 H46A 119.7 . . ?
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(6) . . ?
N6 C50 H50A 119.6 . . ?
N5 C50 H50A 119.6 . . ?
C56 C51 C52 117.2(7) . . ?
C56 C51 N5 120.1(7) . . ?
C52 C51 N5 122.6(8) . . ?
C53 C52 C51 120.1(9) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C54 C53 C52 120.5(9) . . ?
C54 C53 H53A 119.7 . . ?
C52 C53 H53A 119.7 . . ?
C55 C54 O5 124.1(10) . . ?
C55 C54 C53 119.9(9) . . ?
O5 C54 C53 115.9(10) . . ?
C54 C55 C56 119.1(9) . . ?
C54 C55 H55A 120.5 . . ?
C56 C55 H55A 120.5 . . ?
C51 C56 C55 123.2(9) . . ?
C51 C56 H56A 118.4 . . ?
C55 C56 H56A 118.4 . . ?
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(7) . . ?
C62 C61 N6 119.3(7) . . ?
C66 C61 N6 123.3(7) . . ?
C61 C62 C63 121.8(8) . . ?
C61 C62 H62A 119.1 . . ?
C63 C62 H62A 119.1 . . ?
C64 C63 C62 119.0(9) . . ?
C64 C63 H63A 120.5 . . ?
C62 C63 H63A 120.5 . . ?
C65 C64 C63 120.1(8) . . ?
C65 C64 O6 115.6(9) . . ?
C63 C64 O6 124.4(10) . . ?
C64 C65 C66 120.3(9) . . ?
C64 C65 H65A 119.9 . . ?
C66 C65 H65A 119.9 . . ?
C65 C66 C61 121.4(8) . . ?
C65 C66 H66A 119.3 . . ?
C61 C66 H66A 119.3 . . ?
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 120.9(7) . . ?
N7 C70 H70A 119.5 . . ?
N8 C70 H70A 119.5 . . ?
C72 C71 C76 117.1(8) . . ?
C72 C71 N7 119.0(7) . . ?
C76 C71 N7 123.8(8) . . ?
C71 C72 C73 122.7(9) . . ?
C71 C72 H72A 118.7 . . ?
C73 C72 H72A 118.7 . . ?
C74 C73 C72 119.2(9) . . ?
C74 C73 H73A 120.4 . . ?
C72 C73 H73A 120.4 . . ?
C73 C74 O7 125.5(9) . . ?
C73 C74 C75 119.6(8) . . ?
O7 C74 C75 114.9(9) . . ?
C76 C75 C74 120.1(9) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C75 C76 C71 121.3(9) . . ?
C75 C76 H76A 119.4 . . ?
C71 C76 H76A 119.4 . . ?
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 116.8(8) . . ?
C86 C81 N8 123.8(7) . . ?
C82 C81 N8 119.3(7) . . ?
C83 C82 C81 121.1(8) . . ?
C83 C82 H82A 119.4 . . ?
C81 C82 H82A 119.4 . . ?
C84 C83 C82 121.8(9) . . ?
C84 C83 H83A 119.1 . . ?
C82 C83 H83A 119.1 . . ?
C83 C84 C85 118.4(9) . . ?
C83 C84 O8 117.4(9) . . ?
C85 C84 O8 124.1(9) . . ?
C84 C85 C86 119.7(8) . . ?
C84 C85 H85A 120.2 . . ?
C86 C85 H85A 120.2 . . ?
C81 C86 C85 122.2(8) . . ?
C81 C86 H86A 118.9 . . ?
C85 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 121.2(7) . . ?
N9 C90 H90A 119.4 . . ?
N10 C90 H90A 119.4 . . ?
C92 C91 C96 117.9(8) . . ?
C92 C91 N9 119.7(7) . . ?
C96 C91 N9 122.4(8) . . ?
C91 C92 C93 121.6(9) . . ?
C91 C92 H92A 119.2 . . ?
C93 C92 H92A 119.2 . . ?
C94 C93 C92 119.8(10) . . ?
C94 C93 H93A 120.1 . . ?
C92 C93 H93A 120.1 . . ?
C93 C94 C95 119.5(10) . . ?
C93 C94 O9 125.7(11) . . ?
C95 C94 O9 114.8(9) . . ?
C94 C95 C96 121.1(9) . . ?
C94 C95 H95A 119.5 . . ?
C96 C95 H95A 119.5 . . ?
C95 C96 C91 120.1(9) . . ?
C95 C96 H96A 119.9 . . ?
C91 C96 H96A 119.9 . . ?
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 119.8(6) . . ?
N12 C110 H11A 120.1 . . ?
N11 C110 H11A 120.1 . . ?
C112 C111 C116 117.3(8) . . ?
C112 C111 N11 118.8(7) . . ?
C116 C111 N11 123.8(7) . . ?
C111 C112 C113 122.3(8) . . ?
C111 C112 H11B 118.9 . . ?
C113 C112 H11B 118.9 . . ?
C114 C113 C112 119.6(9) . . ?
C114 C113 H11C 120.2 . . ?
C112 C113 H11C 120.2 . . ?
O11 C114 C113 125.5(9) . . ?
O11 C114 C115 115.9(8) . . ?
C113 C114 C115 118.6(9) . . ?
C116 C115 C114 121.5(8) . . ?
C116 C115 H11D 119.3 . . ?
C114 C115 H11D 119.3 . . ?
C115 C116 C111 120.8(8) . . ?
C115 C116 H11E 119.6 . . ?
C111 C116 H11E 119.6 . . ?
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(2) . . ?
C126 C121 N12 123(2) . . ?
C121 C122 C123 120.0 . . ?
C121 C122 H12A 120.0 . . ?
C123 C122 H12A 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H12B 120.0 . . ?
C122 C123 H12B 120.0 . . ?
C125 C124 C123 120.0 . . ?
C125 C124 O12 116.3(15) . . ?
C123 C124 O12 123.6(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 136(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 119(3) . . ?
C146 C141 N12 120(3) . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H14A 120.0 . . ?
C143 C142 H14A 120.0 . . ?
C142 C143 C144 120.0 . . ?
C142 C143 H14B 120.0 . . ?
C144 C143 H14B 120.0 . . ?
C145 C144 C143 120.0 . . ?
C145 C144 O14 123(2) . . ?
C143 C144 O14 116(2) . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H14C 120.0 . . ?
C146 C145 H14C 120.0 . . ?
C145 C146 C141 120.0 . . ?
C145 C146 H14D 120.0 . . ?
C141 C146 H14D 120.0 . . ?
C147 O14 C144 138(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 125.5(16) . . ?
C106 C101 N10 114.4(16) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C104 C103 H10C 120.0 . . ?
O10 C104 C105 122.0(16) . . ?
O10 C104 C103 117.8(15) . . ?
C105 C104 C103 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 127(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 116.3(15) . . ?
C136 C131 N10 123.7(15) . . ?
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 116.9(14) . . ?
O13 C134 C135 122.8(14) . . ?
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 122(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 1.968(5) . ?
Mo1 Mo2 2.1398(9) . ?
Mo1 N3 2.159(6) . ?
Mo1 N5 2.160(5) . ?
Mo1 N1 2.180(5) . ?
Mo2 O1 1.972(5) 2_655 ?
Mo2 N6 2.136(5) . ?
Mo2 N2 2.149(6) . ?
Mo2 N4 2.154(6) . ?
Mo3 O2 1.932(5) 2_666 ?
Mo3 Mo4 2.1465(10) . ?
Mo3 N11 2.158(6) . ?
Mo3 N7 2.158(6) . ?
Mo3 N9 2.172(6) . ?
Mo4 O2 1.932(5) . ?
Mo4 N12 2.142(6) . ?
Mo4 N8 2.151(6) . ?
Mo4 N10 2.189(6) . ?
N1 C10 1.318(8) . ?
N1 C11 1.439(6) . ?
N2 C10 1.310(8) . ?
N2 C21 1.422(9) . ?
N3 C30 1.333(9) . ?
N3 C31 1.421(9) . ?
N4 C30 1.320(9) . ?
N4 C41 1.432(9) . ?
N5 C50 1.326(8) . ?
N5 C51 1.427(9) . ?
N6 C50 1.311(9) . ?
N6 C61 1.427(9) . ?
N7 C70 1.319(9) . ?
N7 C71 1.416(9) . ?
N8 C70 1.320(9) . ?
N8 C81 1.426(9) . ?
N9 C90 1.316(10) . ?
N9 C91 1.440(10) . ?
N10 C90 1.327(10) . ?
N10 C131 1.412(12) . ?
N10 C101 1.454(12) . ?
N11 C110 1.326(9) . ?
N11 C111 1.430(10) . ?
N12 C110 1.316(9) . ?
N12 C121 1.435(12) . ?
N12 C141 1.447(13) . ?
O22 C27 1.350(18) . ?
O22 C24 1.373(11) . ?
O3 C34 1.385(9) . ?
O3 C37 1.418(12) . ?
O4 C44 1.381(10) . ?
O4 C47 1.419(12) . ?
O5 C54 1.369(10) . ?
O5 C57 1.386(17) . ?
O6 C64 1.385(10) . ?
O6 C67 1.388(14) . ?
O7 C74 1.374(10) . ?
O7 C77 1.416(12) . ?
O8 C84 1.376(11) . ?
O8 C87 1.402(13) . ?
O9 C97 1.359(10) . ?
O9 C94 1.377(12) . ?
O11 C114 1.363(10) . ?
O11 C117 1.397(13) . ?
O1 Mo2 1.972(5) 2_655 ?
O2 Mo3 1.932(5) 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 1.377(6) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
O21 C17 1.420(9) . ?
C17 H17D 0.9700 . ?
C17 H17E 0.9700 . ?
C17 H17F 0.9700 . ?
C21 C22 1.372(11) . ?
C21 C26 1.373(11) . ?
C22 C23 1.367(12) . ?
C22 H22B 0.9400 . ?
C23 C24 1.338(14) . ?
C23 H23A 0.9400 . ?
C24 C25 1.354(14) . ?
C25 C26 1.381(11) . ?
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(10) . ?
C31 C32 1.400(10) . ?
C32 C33 1.375(11) . ?
C32 H32A 0.9400 . ?
C33 C34 1.366(12) . ?
C33 H33A 0.9400 . ?
C34 C35 1.371(12) . ?
C35 C36 1.392(11) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C42 1.378(11) . ?
C41 C46 1.381(11) . ?
C42 C43 1.385(11) . ?
C42 H42A 0.9400 . ?
C43 C44 1.368(13) . ?
C43 H43A 0.9400 . ?
C44 C45 1.370(12) . ?
C45 C46 1.388(11) . ?
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 1.366(11) . ?
C51 C52 1.400(11) . ?
C52 C53 1.386(12) . ?
C52 H52A 0.9400 . ?
C53 C54 1.375(14) . ?
C53 H53A 0.9400 . ?
C54 C55 1.367(14) . ?
C55 C56 1.376(11) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C62 1.362(11) . ?
C61 C66 1.389(11) . ?
C62 C63 1.399(11) . ?
C62 H62A 0.9400 . ?
C63 C64 1.371(13) . ?
C63 H63A 0.9400 . ?
C64 C65 1.357(13) . ?
C65 C66 1.374(11) . ?
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 1.373(11) . ?
C71 C76 1.396(11) . ?
C72 C73 1.386(11) . ?
C72 H72A 0.9400 . ?
C73 C74 1.371(13) . ?
C73 H73A 0.9400 . ?
C74 C75 1.393(13) . ?
C75 C76 1.372(11) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.376(11) . ?
C81 C82 1.378(11) . ?
C82 C83 1.376(12) . ?
C82 H82A 0.9400 . ?
C83 C84 1.360(13) . ?
C83 H83A 0.9400 . ?
C84 C85 1.373(13) . ?
C85 C86 1.391(12) . ?
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 1.365(12) . ?
C91 C96 1.387(11) . ?
C92 C93 1.389(12) . ?
C92 H92A 0.9400 . ?
C93 C94 1.356(14) . ?
C93 H93A 0.9400 . ?
C94 C95 1.362(15) . ?
C95 C96 1.379(13) . ?
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 1.378(11) . ?
C111 C116 1.390(10) . ?
C112 C113 1.385(12) . ?
C112 H11B 0.9400 . ?
C113 C114 1.376(12) . ?
C113 H11C 0.9400 . ?
C114 C115 1.382(13) . ?
C115 C116 1.367(12) . ?
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 1.388(15) . ?
C125 C126 1.3900 . ?
C125 H12C 0.9400 . ?
C126 H12D 0.9400 . ?
O12 C127 0.98(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 1.394(16) . ?
C145 C146 1.3900 . ?
C145 H14C 0.9400 . ?
C146 H14D 0.9400 . ?
O14 C147 1.00(3) . ?
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 1.331(14) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H10D 0.9400 . ?
C106 H10E 0.9400 . ?
O10 C107 1.22(5) . ?
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 1.357(14) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 H13C 0.9400 . ?
C136 H13D 0.9400 . ?
O13 C137 1.24(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
