#------------------------------------------------------------------------------
#$Date: 2025-08-20 22:19:29 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301836 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/79/4307951.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_4307951
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                91.456(3)
_cell_angle_beta                 91.093(3)
_cell_angle_gamma                95.972(3)
_cell_formula_units_Z            2
_cell_length_a                   14.661(3)
_cell_length_b                   17.247(3)
_cell_length_c                   17.539(3)
_cell_measurement_reflns_used    6646
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.22
_cell_volume                     4408.3(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.1037
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23333
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.8747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.467
_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         1.525
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1054
_refine_ls_number_reflns         11405
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1115P)²+6.5425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1662
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                6072
_reflns_number_total             11405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_07.cif
_cod_data_source_block           xl1-7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'NOREF' changed to 'noref' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4307951
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 0.62005(6) -0.01953(6) -0.06153(6) 0.0437(3) Uani 1 1 d . . .
Mo2 Mo 0.48885(7) -0.03366(5) -0.12002(6) 0.0432(3) Uani 1 1 d . . .
Mo3 Mo 0.50293(7) 0.51454(6) 0.37948(6) 0.0519(3) Uani 1 1 d . . .
Mo4 Mo 0.62973(7) 0.51089(6) 0.44266(6) 0.0528(4) Uani 1 1 d . A .
N1 N 0.6383(6) 0.1029(5) -0.0906(5) 0.044(2) Uani 1 1 d . . .
N2 N 0.4999(6) 0.0864(5) -0.1547(5) 0.042(2) Uani 1 1 d . . .
N3 N 0.6908(6) -0.0412(5) -0.1662(6) 0.049(3) Uani 1 1 d . . .
N4 N 0.5512(7) -0.0547(5) -0.2289(6) 0.053(3) Uani 1 1 d . . .
N5 N 0.6094(6) -0.1434(5) -0.0373(5) 0.045(2) Uani 1 1 d . . .
N6 N 0.4705(6) -0.1567(5) -0.1025(5) 0.046(2) Uani 1 1 d . . .
N7 N 0.5135(7) 0.6401(5) 0.3927(6) 0.052(3) Uani 1 1 d . . .
N8 N 0.6483(7) 0.6367(5) 0.4597(6) 0.054(3) Uani 1 1 d . . .
N9 N 0.5744(7) 0.5301(5) 0.2736(6) 0.057(3) Uani 1 1 d . . .
N10 N 0.7117(8) 0.5280(5) 0.3407(6) 0.061(3) Uani 1 1 d D . .
N11 N 0.4887(7) 0.3895(5) 0.3566(6) 0.054(3) Uani 1 1 d . . .
N12 N 0.6262(7) 0.3880(5) 0.4213(6) 0.054(3) Uani 1 1 d D . .
O22 O 0.2332(9) 0.2008(9) -0.3381(9) 0.152(6) Uani 1 1 d . . .
O3 O 1.0721(6) 0.0034(6) -0.1792(7) 0.097(3) Uani 1 1 d . . .
O4 O 0.3355(8) -0.0151(6) -0.4885(6) 0.110(4) Uani 1 1 d . . .
O5 O 0.8776(9) -0.2860(7) 0.1201(8) 0.125(5) Uani 1 1 d . . .
O6 O 0.1750(9) -0.3565(8) -0.2239(9) 0.145(6) Uani 1 1 d . . .
O7 O 0.2341(7) 0.8129(6) 0.2964(7) 0.105(4) Uani 1 1 d . . .
O8 O 0.9418(8) 0.7804(7) 0.6407(7) 0.124(5) Uani 1 1 d . . .
O9 O 0.3951(9) 0.5838(7) -0.0013(7) 0.117(4) Uani 1 1 d . . .
O11 O 0.1969(8) 0.2475(6) 0.1775(7) 0.105(4) Uani 1 1 d . . .
O1 O 0.5971(5) 0.0108(4) 0.0428(4) 0.048(2) Uani 1 1 d . . .
O2 O 0.5906(5) 0.4960(4) 0.5462(4) 0.053(2) Uani 1 1 d . . .
C10 C 0.5751(8) 0.1299(6) -0.1331(7) 0.048(3) Uani 1 1 d . . .
H10A H 0.5838 0.1819 -0.1485 0.057 Uiso 1 1 calc R . .
C11 C 0.7136(5) 0.1580(4) -0.0609(5) 0.050(3) Uani 1 1 d G C .
C12 C 0.7025(5) 0.2359(5) -0.0459(5) 0.069(4) Uani 1 1 d G . .
H12 H 0.6450 0.2543 -0.0544 0.083 Uiso 1 1 calc R . .
C13 C 0.7762(7) 0.2868(4) -0.0184(6) 0.080(5) Uani 1 1 d G C .
H13 H 0.7687 0.3395 -0.0082 0.097 Uiso 1 1 calc R . .
C14 C 0.8611(5) 0.2597(5) -0.0058(6) 0.084(5) Uani 1 1 d GD . .
C15 C 0.8722(4) 0.1817(6) -0.0208(5) 0.073(4) Uani 1 1 d G C .
H15 H 0.9297 0.1634 -0.0123 0.087 Uiso 1 1 calc R . .
C16 C 0.7985(6) 0.1309(4) -0.0483(5) 0.062(4) Uani 1 1 d G . .
H16 H 0.8060 0.0782 -0.0585 0.074 Uiso 1 1 calc R C .
C21 C 0.4325(8) 0.1162(6) -0.2012(6) 0.042(3) Uani 1 1 d . . .
C22 C 0.4337(10) 0.1911(8) -0.2237(8) 0.079(4) Uani 1 1 d . . .
H22B H 0.4828 0.2274 -0.2072 0.095 Uiso 1 1 calc R . .
C23 C 0.3674(11) 0.2155(10) -0.2688(9) 0.092(5) Uani 1 1 d . . .
H23A H 0.3721 0.2677 -0.2836 0.110 Uiso 1 1 calc R . .
C24 C 0.2949(11) 0.1667(10) -0.2927(9) 0.081(5) Uani 1 1 d . . .
C25 C 0.2904(9) 0.0917(9) -0.2714(9) 0.080(4) Uani 1 1 d . . .
H25A H 0.2405 0.0561 -0.2879 0.096 Uiso 1 1 calc R . .
C26 C 0.3588(9) 0.0671(7) -0.2255(8) 0.065(4) Uani 1 1 d . . .
H26A H 0.3541 0.0149 -0.2107 0.078 Uiso 1 1 calc R . .
C27 C 0.1657(15) 0.1560(16) -0.3694(14) 0.192(12) Uani 1 1 d . . .
H27A H 0.1288 0.1868 -0.4008 0.287 Uiso 1 1 calc R . .
H27B H 0.1282 0.1315 -0.3300 0.287 Uiso 1 1 calc R . .
H27C H 0.1897 0.1161 -0.4010 0.287 Uiso 1 1 calc R . .
C30 C 0.6416(8) -0.0481(6) -0.2303(7) 0.051(3) Uani 1 1 d . . .
H30A H 0.6712 -0.0483 -0.2774 0.061 Uiso 1 1 calc R . .
C31 C 0.7872(9) -0.0323(7) -0.1710(7) 0.054(3) Uani 1 1 d . . .
C32 C 0.8329(9) 0.0161(7) -0.2237(8) 0.066(4) Uani 1 1 d . . .
H32A H 0.7989 0.0422 -0.2590 0.079 Uiso 1 1 calc R . .
C33 C 0.9282(10) 0.0263(8) -0.2247(9) 0.080(4) Uani 1 1 d . . .
H33A H 0.9585 0.0581 -0.2611 0.097 Uiso 1 1 calc R . .
C34 C 0.9776(9) -0.0110(8) -0.1715(9) 0.073(4) Uani 1 1 d . . .
C35 C 0.9349(9) -0.0575(7) -0.1181(8) 0.068(4) Uani 1 1 d . . .
H35A H 0.9690 -0.0823 -0.0819 0.082 Uiso 1 1 calc R . .
C36 C 0.8400(8) -0.0669(7) -0.1189(8) 0.063(4) Uani 1 1 d . . .
H36A H 0.8103 -0.0984 -0.0821 0.075 Uiso 1 1 calc R . .
C37 C 1.1255(10) -0.0324(10) -0.1250(11) 0.115(7) Uani 1 1 d . . .
H37A H 1.1898 -0.0145 -0.1311 0.172 Uiso 1 1 calc R . .
H37B H 1.1162 -0.0886 -0.1329 0.172 Uiso 1 1 calc R . .
H37C H 1.1071 -0.0188 -0.0740 0.172 Uiso 1 1 calc R . .
C41 C 0.5029(9) -0.0485(7) -0.2999(7) 0.057(3) Uani 1 1 d . . .
C42 C 0.5181(9) 0.0182(8) -0.3439(8) 0.070(4) Uani 1 1 d . . .
H42A H 0.5662 0.0561 -0.3287 0.084 Uiso 1 1 calc R . .
C43 C 0.4672(11) 0.0313(9) -0.4076(8) 0.079(4) Uani 1 1 d . . .
H43A H 0.4812 0.0758 -0.4368 0.094 Uiso 1 1 calc R . .
C44 C 0.3953(12) -0.0228(9) -0.4270(8) 0.079(4) Uani 1 1 d . . .
C45 C 0.3787(10) -0.0893(8) -0.3869(8) 0.078(4) Uani 1 1 d . . .
H45A H 0.3302 -0.1267 -0.4024 0.093 Uiso 1 1 calc R . .
C46 C 0.4328(9) -0.1027(7) -0.3232(8) 0.066(4) Uani 1 1 d . . .
H46A H 0.4209 -0.1491 -0.2963 0.079 Uiso 1 1 calc R . .
C47 C 0.3375(14) 0.0607(10) -0.5200(11) 0.140(8) Uani 1 1 d . . .
H47A H 0.2916 0.0598 -0.5607 0.210 Uiso 1 1 calc R . .
H47B H 0.3977 0.0756 -0.5403 0.210 Uiso 1 1 calc R . .
H47C H 0.3245 0.0982 -0.4806 0.210 Uiso 1 1 calc R . .
C50 C 0.5345(8) -0.1868(7) -0.0630(7) 0.048(3) Uani 1 1 d . . .
H50A H 0.5270 -0.2402 -0.0527 0.058 Uiso 1 1 calc R . .
C51 C 0.6757(8) -0.1800(7) 0.0035(8) 0.057(3) Uani 1 1 d . . .
C52 C 0.6960(9) -0.2567(8) -0.0170(9) 0.078(4) Uani 1 1 d . . .
H52A H 0.6656 -0.2846 -0.0584 0.093 Uiso 1 1 calc R . .
C53 C 0.7634(11) -0.2896(9) 0.0269(11) 0.094(5) Uani 1 1 d . . .
H53A H 0.7734 -0.3419 0.0179 0.112 Uiso 1 1 calc R . .
C54 C 0.8135(11) -0.2472(11) 0.0815(11) 0.088(5) Uani 1 1 d . . .
C55 C 0.7962(10) -0.1726(10) 0.1005(9) 0.088(5) Uani 1 1 d . . .
H55A H 0.8301 -0.1438 0.1397 0.105 Uiso 1 1 calc R . .
C56 C 0.7276(9) -0.1409(8) 0.0607(8) 0.068(4) Uani 1 1 d . . .
H56A H 0.7160 -0.0897 0.0735 0.081 Uiso 1 1 calc R . .
C57 C 0.9392(16) -0.2384(15) 0.1691(16) 0.219(15) Uani 1 1 d . . .
H57A H 0.9818 -0.2702 0.1930 0.329 Uiso 1 1 calc R . .
H57B H 0.9050 -0.2139 0.2081 0.329 Uiso 1 1 calc R . .
H57C H 0.9730 -0.1985 0.1397 0.329 Uiso 1 1 calc R . .
C61 C 0.3955(8) -0.2081(6) -0.1332(7) 0.048(3) Uani 1 1 d . . .
C62 C 0.3123(9) -0.1801(8) -0.1429(8) 0.070(4) Uani 1 1 d . . .
H62A H 0.3058 -0.1281 -0.1284 0.084 Uiso 1 1 calc R . .
C63 C 0.2360(10) -0.2276(9) -0.1742(9) 0.084(5) Uani 1 1 d . . .
H63A H 0.1795 -0.2075 -0.1822 0.100 Uiso 1 1 calc R . .
C64 C 0.2461(13) -0.3036(10) -0.1925(9) 0.093(5) Uani 1 1 d . . .
C65 C 0.3298(12) -0.3299(9) -0.1844(9) 0.088(5) Uani 1 1 d . . .
H65A H 0.3374 -0.3814 -0.1998 0.105 Uiso 1 1 calc R . .
C66 C 0.4024(9) -0.2833(7) -0.1546(8) 0.067(4) Uani 1 1 d . . .
H66A H 0.4590 -0.3037 -0.1486 0.081 Uiso 1 1 calc R . .
C67 C 0.0914(13) -0.3316(15) -0.2317(15) 0.197(14) Uani 1 1 d . . .
H67A H 0.0483 -0.3741 -0.2517 0.296 Uiso 1 1 calc R . .
H67B H 0.0944 -0.2888 -0.2667 0.296 Uiso 1 1 calc R . .
H67C H 0.0713 -0.3141 -0.1824 0.296 Uiso 1 1 calc R . .
C70 C 0.5841(9) 0.6753(7) 0.4288(8) 0.056(3) Uani 1 1 d . . .
H70A H 0.5902 0.7300 0.4333 0.067 Uiso 1 1 calc R . .
C71 C 0.4449(8) 0.6849(6) 0.3671(8) 0.054(3) Uani 1 1 d . . .
C72 C 0.3919(9) 0.6595(8) 0.3036(8) 0.068(4) Uani 1 1 d . . .
H72A H 0.4040 0.6134 0.2777 0.082 Uiso 1 1 calc R . .
C73 C 0.3221(9) 0.6995(9) 0.2770(9) 0.075(4) Uani 1 1 d . . .
H73A H 0.2872 0.6807 0.2336 0.090 Uiso 1 1 calc R . .
C74 C 0.3038(9) 0.7663(9) 0.3138(9) 0.073(4) Uani 1 1 d . . .
C75 C 0.3549(9) 0.7945(7) 0.3797(10) 0.078(5) Uani 1 1 d . . .
H75A H 0.3426 0.8407 0.4052 0.093 Uiso 1 1 calc R . .
C76 C 0.4237(8) 0.7518(7) 0.4054(8) 0.066(4) Uani 1 1 d . . .
H76A H 0.4570 0.7686 0.4501 0.079 Uiso 1 1 calc R . .
C77 C 0.1692(11) 0.7748(9) 0.2387(11) 0.111(6) Uani 1 1 d . . .
H77A H 0.1215 0.8083 0.2284 0.167 Uiso 1 1 calc R . .
H77B H 0.1419 0.7255 0.2575 0.167 Uiso 1 1 calc R . .
H77C H 0.2015 0.7655 0.1921 0.167 Uiso 1 1 calc R . .
C81 C 0.7210(9) 0.6769(7) 0.5049(8) 0.062(4) Uani 1 1 d . . .
C82 C 0.8059(10) 0.6483(9) 0.5065(9) 0.082(5) Uani 1 1 d . . .
H82A H 0.8156 0.6042 0.4764 0.098 Uiso 1 1 calc R . .
C83 C 0.8780(11) 0.6851(10) 0.5534(9) 0.093(5) Uani 1 1 d . . .
H83A H 0.9345 0.6640 0.5553 0.112 Uiso 1 1 calc R . .
C84 C 0.8673(12) 0.7496(10) 0.5952(9) 0.083(5) Uani 1 1 d . . .
C85 C 0.7859(12) 0.7794(8) 0.5936(8) 0.075(4) Uani 1 1 d . . .
H85A H 0.7787 0.8254 0.6217 0.090 Uiso 1 1 calc R . .
C86 C 0.7113(10) 0.7419(7) 0.5498(7) 0.063(4) Uani 1 1 d . . .
H86A H 0.6540 0.7618 0.5515 0.076 Uiso 1 1 calc R . .
C87 C 0.9340(14) 0.8523(11) 0.6797(12) 0.150(9) Uani 1 1 d . . .
H87A H 0.9889 0.8667 0.7108 0.224 Uiso 1 1 calc R . .
H87B H 0.8809 0.8470 0.7120 0.224 Uiso 1 1 calc R . .
H87C H 0.9270 0.8924 0.6428 0.224 Uiso 1 1 calc R . .
C90 C 0.6651(9) 0.5359(6) 0.2760(8) 0.058(3) Uani 1 1 d . B .
H90A H 0.6974 0.5458 0.2309 0.070 Uiso 1 1 calc R . .
C91 C 0.5314(10) 0.5403(7) 0.2007(8) 0.061(4) Uani 1 1 d . . .
C92 C 0.4620(10) 0.4878(8) 0.1729(8) 0.074(4) Uani 1 1 d . . .
H92A H 0.4463 0.4420 0.1997 0.089 Uiso 1 1 calc R . .
C93 C 0.4139(12) 0.5001(10) 0.1061(8) 0.087(5) Uani 1 1 d . . .
H93A H 0.3647 0.4640 0.0893 0.105 Uiso 1 1 calc R . .
C94 C 0.4382(13) 0.5640(11) 0.0656(9) 0.081(5) Uani 1 1 d . . .
C95 C 0.5088(13) 0.6161(10) 0.0900(10) 0.091(5) Uani 1 1 d . . .
H95A H 0.5263 0.6601 0.0612 0.109 Uiso 1 1 calc R . .
C96 C 0.5555(11) 0.6042(9) 0.1580(10) 0.087(5) Uani 1 1 d . . .
H96A H 0.6042 0.6408 0.1748 0.104 Uiso 1 1 calc R . .
C97 C 0.3260(8) 0.5307(6) -0.0314(6) 0.137(8) Uani 1 1 d . . .
H97A H 0.2999 0.5517 -0.0767 0.206 Uiso 1 1 calc R . .
H97B H 0.2787 0.5209 0.0061 0.206 Uiso 1 1 calc R . .
H97C H 0.3509 0.4823 -0.0447 0.206 Uiso 1 1 calc R . .
C110 C 0.5561(8) 0.3508(6) 0.3832(6) 0.064(4) Uani 1 1 d R A .
H11A H 0.5534 0.2966 0.3748 0.076 Uiso 1 1 calc R . .
C111 C 0.4140(9) 0.3491(6) 0.3136(7) 0.051(3) Uani 1 1 d . . .
C112 C 0.3338(11) 0.3847(7) 0.3106(8) 0.075(4) Uani 1 1 d . . .
H11B H 0.3294 0.4306 0.3398 0.090 Uiso 1 1 calc R . .
C113 C 0.2582(11) 0.3529(9) 0.2641(9) 0.082(4) Uani 1 1 d . . .
H11C H 0.2044 0.3781 0.2614 0.098 Uiso 1 1 calc R . .
C114 C 0.2643(11) 0.2847(8) 0.2230(8) 0.073(4) Uani 1 1 d . . .
C115 C 0.3441(11) 0.2503(8) 0.2285(8) 0.071(4) Uani 1 1 d . . .
H11D H 0.3484 0.2033 0.2011 0.085 Uiso 1 1 calc R . .
C116 C 0.4178(10) 0.2813(7) 0.2721(7) 0.063(4) Uani 1 1 d . . .
H11E H 0.4715 0.2559 0.2735 0.076 Uiso 1 1 calc R . .
C117 C 0.1176(13) 0.2836(12) 0.1691(12) 0.145(9) Uani 1 1 d . . .
H11F H 0.0739 0.2511 0.1368 0.218 Uiso 1 1 calc R . .
H11G H 0.1318 0.3337 0.1459 0.218 Uiso 1 1 calc R . .
H11H H 0.0913 0.2912 0.2188 0.218 Uiso 1 1 calc R . .
C121 C 0.706(3) 0.349(5) 0.441(7) 0.053(10) Uani 0.583(17) 1 d PGD A 1
C122 C 0.746(5) 0.367(4) 0.513(6) 0.078(8) Uani 0.583(17) 1 d PG A 1
H12A H 0.7281 0.4086 0.5426 0.093 Uiso 0.583(17) 1 calc PR A 1
C123 C 0.812(5) 0.322(4) 0.541(4) 0.104(7) Uani 0.583(17) 1 d PG A 1
H12B H 0.8390 0.3337 0.5896 0.125 Uiso 0.583(17) 1 calc PR A 1
C124 C 0.838(2) 0.260(4) 0.497(4) 0.104(12) Uani 0.583(17) 1 d PGD A 1
C125 C 0.798(5) 0.243(4) 0.426(4) 0.113(14) Uani 0.583(17) 1 d PG A 1
H12C H 0.8159 0.2009 0.3960 0.136 Uiso 0.583(17) 1 calc PR A 1
C126 C 0.732(5) 0.287(5) 0.398(5) 0.093(6) Uani 0.583(17) 1 d PG A 1
H12D H 0.7050 0.2757 0.3490 0.112 Uiso 0.583(17) 1 calc PR A 1
O12 O 0.9188(14) 0.2315(14) 0.5324(18) 0.110(6) Uiso 0.583(17) 1 d PD A 1
C127 C 0.960(3) 0.251(2) 0.583(2) 0.186(15) Uiso 0.583(17) 1 d PD A 1
H12E H 1.0055 0.2155 0.5930 0.279 Uiso 0.583(17) 1 calc PR A 1
H12F H 0.9205 0.2533 0.6270 0.279 Uiso 0.583(17) 1 calc PR A 1
H12G H 0.9909 0.3031 0.5754 0.279 Uiso 0.583(17) 1 calc PR A 1
C141 C 0.690(4) 0.338(7) 0.449(10) 0.053(10) Uani 0.417(17) 1 d PGD A 2
C142 C 0.736(7) 0.356(6) 0.518(9) 0.078(8) Uani 0.417(17) 1 d PG A 2
H14A H 0.7119 0.3882 0.5547 0.093 Uiso 0.417(17) 1 calc PR A 2
C143 C 0.819(7) 0.325(6) 0.534(6) 0.104(7) Uani 0.417(17) 1 d PG A 2
H14B H 0.8497 0.3371 0.5809 0.125 Uiso 0.417(17) 1 calc PR A 2
C144 C 0.855(3) 0.277(5) 0.480(6) 0.104(12) Uani 0.417(17) 1 d PGD A 2
C145 C 0.809(7) 0.259(5) 0.411(6) 0.113(14) Uani 0.417(17) 1 d PG A 2
H14C H 0.8334 0.2265 0.3748 0.136 Uiso 0.417(17) 1 calc PR A 2
C146 C 0.727(7) 0.290(8) 0.395(7) 0.093(6) Uani 0.417(17) 1 d PG A 2
H14D H 0.6956 0.2776 0.3486 0.112 Uiso 0.417(17) 1 calc PR A 2
O14 O 0.9146(19) 0.2153(17) 0.484(2) 0.110(6) Uiso 0.417(17) 1 d PD A 2
C147 C 0.908(4) 0.161(3) 0.520(3) 0.186(15) Uiso 0.417(17) 1 d PD A 2
H14E H 0.9535 0.1271 0.5040 0.279 Uiso 0.417(17) 1 calc PR A 2
H14F H 0.8472 0.1337 0.5122 0.279 Uiso 0.417(17) 1 calc PR A 2
H14G H 0.9180 0.1757 0.5732 0.279 Uiso 0.417(17) 1 calc PR A 2
C101 C 0.8102(9) 0.532(2) 0.340(3) 0.060(5) Uani 0.486(18) 1 d PGD B 1
C102 C 0.8533(16) 0.5733(18) 0.282(2) 0.092(11) Uani 0.486(18) 1 d PG B 1
H10B H 0.8186 0.5995 0.2470 0.110 Uiso 0.486(18) 1 calc PR B 1
C103 C 0.9478(17) 0.5758(16) 0.2743(17) 0.095(10) Uani 0.486(18) 1 d PG B 1
H10C H 0.9770 0.6037 0.2346 0.114 Uiso 0.486(18) 1 calc PR B 1
C104 C 0.9992(9) 0.537(2) 0.3255(19) 0.108(10) Uani 0.486(18) 1 d PGD B 1
C105 C 0.9561(18) 0.496(2) 0.384(2) 0.073(6) Uani 0.486(18) 1 d PGD B 1
H10D H 0.9908 0.4695 0.4189 0.087 Uiso 0.486(18) 1 calc PR B 1
C106 C 0.8616(19) 0.493(2) 0.392(2) 0.058(10) Uani 0.486(18) 1 d PG B 1
H10E H 0.8324 0.4654 0.4312 0.070 Uiso 0.486(18) 1 calc PR B 1
O10 O 1.0874(14) 0.539(2) 0.3136(15) 0.119(7) Uiso 0.486(18) 1 d PD B 1
C107 C 1.137(2) 0.513(2) 0.373(2) 0.122(10) Uiso 0.486(18) 1 d PD B 1
H10F H 1.2020 0.5213 0.3631 0.183 Uiso 0.486(18) 1 calc PR B 1
H10G H 1.1197 0.4572 0.3791 0.183 Uiso 0.486(18) 1 calc PR B 1
H10H H 1.1243 0.5405 0.4200 0.183 Uiso 0.486(18) 1 calc PR B 1
C131 C 0.8073(8) 0.542(2) 0.333(3) 0.060(5) Uani 0.514(18) 1 d PGD B 2
C132 C 0.8517(15) 0.6088(17) 0.303(2) 0.092(11) Uani 0.514(18) 1 d PG B 2
H13A H 0.8173 0.6465 0.2825 0.110 Uiso 0.514(18) 1 calc PR B 2
C133 C 0.9469(16) 0.6202(17) 0.3040(18) 0.095(10) Uani 0.514(18) 1 d PG B 2
H13B H 0.9770 0.6657 0.2837 0.114 Uiso 0.514(18) 1 calc PR B 2
C134 C 0.9978(8) 0.564(2) 0.335(2) 0.108(10) Uani 0.514(18) 1 d PGD B 2
C135 C 0.9534(18) 0.497(2) 0.365(2) 0.073(6) Uani 0.514(18) 1 d PG B 2
H13C H 0.9878 0.4596 0.3856 0.087 Uiso 0.514(18) 1 calc PR B 2
C136 C 0.8581(19) 0.4858(18) 0.364(2) 0.058(10) Uani 0.514(18) 1 d PG B 2
H13D H 0.8281 0.4404 0.3844 0.070 Uiso 0.514(18) 1 calc PR B 2
O13 O 1.0875(13) 0.5826(15) 0.3291(15) 0.119(7) Uiso 0.514(18) 1 d PD B 2
C137 C 1.133(2) 0.515(2) 0.327(3) 0.122(10) Uiso 0.514(18) 1 d PD B 2
H13E H 1.1971 0.5290 0.3172 0.183 Uiso 0.514(18) 1 calc PR B 2
H13F H 1.1057 0.4802 0.2864 0.183 Uiso 0.514(18) 1 calc PR B 2
H13G H 1.1263 0.4896 0.3754 0.183 Uiso 0.514(18) 1 calc PR B 2
O21 O 0.9358(14) 0.3041(12) 0.0280(17) 0.120(8) Uani 0.80 1 d PD C 1
C17 C 0.930(2) 0.3857(12) 0.036(2) 0.193(18) Uani 0.80 1 d PD C 1
H17A H 0.9856 0.4106 0.0603 0.289 Uiso 0.80 1 calc PR C 1
H17B H 0.8777 0.3948 0.0670 0.289 Uiso 0.80 1 calc PR C 1
H17C H 0.9221 0.4072 -0.0140 0.289 Uiso 0.80 1 calc PR C 1
O21B O 0.943(5) 0.306(5) 0.010(8) 0.120(8) Uani 0.20 1 d PD C 2
C17B C 0.959(9) 0.374(6) -0.034(8) 0.193(18) Uani 0.20 1 d PD C 2
H17D H 1.0113 0.4072 -0.0120 0.289 Uiso 0.20 1 calc PR C 2
H17E H 0.9051 0.4029 -0.0324 0.289 Uiso 0.20 1 calc PR C 2
H17F H 0.9710 0.3600 -0.0859 0.289 Uiso 0.20 1 calc PR C 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 106.4(2) . . ?
O1 Mo1 N3 161.4(3) . . ?
Mo2 Mo1 N3 91.7(3) . . ?
O1 Mo1 N1 89.5(3) . . ?
Mo2 Mo1 N1 90.5(2) . . ?
N3 Mo1 N1 86.1(3) . . ?
O1 Mo1 N5 93.4(3) . . ?
Mo2 Mo1 N5 91.1(2) . . ?
N3 Mo1 N5 90.3(3) . . ?
N1 Mo1 N5 176.1(3) . . ?
O1 Mo2 N6 93.7(3) 2_655 . ?
O1 Mo2 Mo1 104.4(2) 2_655 . ?
N6 Mo2 Mo1 93.0(3) . . ?
O1 Mo2 N2 90.4(3) 2_655 . ?
N6 Mo2 N2 171.5(3) . . ?
Mo1 Mo2 N2 93.1(2) . . ?
O1 Mo2 N4 163.0(3) 2_655 . ?
N6 Mo2 N4 89.8(3) . . ?
Mo1 Mo2 N4 92.0(3) . . ?
N2 Mo2 N4 84.2(3) . . ?
O2 Mo3 Mo4 105.2(2) 2_666 . ?
O2 Mo3 N9 163.1(4) 2_666 . ?
Mo4 Mo3 N9 91.7(3) . . ?
O2 Mo3 N7 90.8(3) 2_666 . ?
Mo4 Mo3 N7 91.0(3) . . ?
N9 Mo3 N7 87.9(4) . . ?
O2 Mo3 N11 91.3(3) 2_666 . ?
Mo4 Mo3 N11 92.5(3) . . ?
N9 Mo3 N11 88.8(4) . . ?
N7 Mo3 N11 175.3(4) . . ?
O2 Mo4 N12 91.9(3) . . ?
O2 Mo4 Mo3 103.4(2) . . ?
N12 Mo4 Mo3 91.3(3) . . ?
O2 Mo4 N8 91.9(3) . . ?
N12 Mo4 N8 173.8(4) . . ?
Mo3 Mo4 N8 92.5(3) . . ?
O2 Mo4 N10 164.0(4) . . ?
N12 Mo4 N10 88.0(4) . . ?
Mo3 Mo4 N10 92.6(3) . . ?
N8 Mo4 N10 86.9(4) . . ?
C10 N1 C11 118.0(9) . . ?
C10 N1 Mo1 118.2(7) . . ?
C11 N1 Mo1 123.7(6) . . ?
C10 N2 C21 121.1(9) . . ?
C10 N2 Mo2 116.3(7) . . ?
C21 N2 Mo2 122.5(7) . . ?
C30 N3 C31 118.3(10) . . ?
C30 N3 Mo1 117.6(8) . . ?
C31 N3 Mo1 122.8(8) . . ?
C30 N4 C41 117.2(10) . . ?
C30 N4 Mo2 117.3(8) . . ?
C41 N4 Mo2 121.9(8) . . ?
C50 N5 C51 118.3(10) . . ?
C50 N5 Mo1 116.9(7) . . ?
C51 N5 Mo1 124.7(8) . . ?
C50 N6 C61 118.2(9) . . ?
C50 N6 Mo2 117.3(8) . . ?
C61 N6 Mo2 124.4(7) . . ?
C70 N7 C71 118.4(10) . . ?
C70 N7 Mo3 118.5(8) . . ?
C71 N7 Mo3 123.0(8) . . ?
C70 N8 C81 120.5(10) . . ?
C70 N8 Mo4 115.8(8) . . ?
C81 N8 Mo4 123.5(8) . . ?
C90 N9 C91 116.8(11) . . ?
C90 N9 Mo3 118.1(9) . . ?
C91 N9 Mo3 125.0(8) . . ?
C90 N10 C131 114(2) . . ?
C90 N10 C101 120(2) . . ?
C131 N10 C101 9(4) . . ?
C90 N10 Mo4 115.9(9) . . ?
C131 N10 Mo4 130(2) . . ?
C101 N10 Mo4 124(2) . . ?
C110 N11 C111 120.1(10) . . ?
C110 N11 Mo3 116.3(8) . . ?
C111 N11 Mo3 123.6(8) . . ?
C110 N12 C141 114(7) . . ?
C110 N12 C121 121(5) . . ?
C141 N12 C121 13(6) . . ?
C110 N12 Mo4 119.5(8) . . ?
C141 N12 Mo4 127(7) . . ?
C121 N12 Mo4 119(5) . . ?
C27 O22 C24 117.7(18) . . ?
C34 O3 C37 115.3(12) . . ?
C44 O4 C47 116.6(13) . . ?
C54 O5 C57 115.3(16) . . ?
C67 O6 C64 117.7(16) . . ?
C74 O7 C77 111.5(13) . . ?
C84 O8 C87 117.1(14) . . ?
C97 O9 C94 117.0(13) . . ?
C114 O11 C117 116.8(13) . . ?
Mo2 O1 Mo1 149.2(4) 2_655 . ?
Mo3 O2 Mo4 151.4(4) 2_666 . ?
N1 C10 N2 121.8(10) . . ?
N1 C10 H10A 119.1 . . ?
N2 C10 H10A 119.1 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 121.8(7) . . ?
C16 C11 N1 118.2(7) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
O21 C14 C15 115.8(12) . . ?
O21B C14 C15 114(5) . . ?
O21 C14 C13 123.9(13) . . ?
O21B C14 C13 125(5) . . ?
C15 C14 C13 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 . . ?
C26 C21 C22 115.8(12) . . ?
C26 C21 N2 118.4(10) . . ?
C22 C21 N2 125.8(11) . . ?
C23 C22 C21 122.7(14) . . ?
C23 C22 H22B 118.7 . . ?
C21 C22 H22B 118.7 . . ?
C24 C23 C22 121.3(14) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 118.2(14) . . ?
C23 C24 O22 114.0(15) . . ?
C25 C24 O22 127.8(16) . . ?
C24 C25 C26 120.2(14) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C26 C25 121.9(12) . . ?
C21 C26 H26A 119.1 . . ?
C25 C26 H26A 119.1 . . ?
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 120.5(11) . . ?
N4 C30 H30A 119.7 . . ?
N3 C30 H30A 119.7 . . ?
C36 C31 C32 117.3(12) . . ?
C36 C31 N3 120.2(11) . . ?
C32 C31 N3 122.3(11) . . ?
C33 C32 C31 120.9(13) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 119.1(14) . . ?
C34 C33 H33A 120.5 . . ?
C32 C33 H33A 120.5 . . ?
C35 C34 C33 121.5(13) . . ?
C35 C34 O3 125.2(14) . . ?
C33 C34 O3 113.3(14) . . ?
C34 C35 C36 118.1(13) . . ?
C34 C35 H35A 121.0 . . ?
C36 C35 H35A 121.0 . . ?
C31 C36 C35 123.1(13) . . ?
C31 C36 H36A 118.4 . . ?
C35 C36 H36A 118.4 . . ?
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 . . ?
C46 C41 C42 116.8(12) . . ?
C46 C41 N4 121.4(11) . . ?
C42 C41 N4 121.3(12) . . ?
C43 C42 C41 124.0(13) . . ?
C43 C42 H42A 118.0 . . ?
C41 C42 H42A 118.0 . . ?
C44 C43 C42 117.2(14) . . ?
C44 C43 H43A 121.4 . . ?
C42 C43 H43A 121.4 . . ?
C45 C44 C43 120.9(14) . . ?
C45 C44 O4 115.8(15) . . ?
C43 C44 O4 123.3(14) . . ?
C44 C45 C46 121.0(13) . . ?
C44 C45 H45A 119.5 . . ?
C46 C45 H45A 119.5 . . ?
C41 C46 C45 119.9(12) . . ?
C41 C46 H46A 120.0 . . ?
C45 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 121.6(10) . . ?
N6 C50 H50A 119.2 . . ?
N5 C50 H50A 119.2 . . ?
C56 C51 N5 120.9(12) . . ?
C56 C51 C52 117.6(12) . . ?
N5 C51 C52 121.3(13) . . ?
C53 C52 C51 117.9(14) . . ?
C53 C52 H52A 121.0 . . ?
C51 C52 H52A 121.0 . . ?
C54 C53 C52 121.2(15) . . ?
C54 C53 H53A 119.4 . . ?
C52 C53 H53A 119.4 . . ?
C53 C54 C55 121.1(15) . . ?
C53 C54 O5 115.6(17) . . ?
C55 C54 O5 123.1(17) . . ?
C54 C55 C56 118.2(15) . . ?
C54 C55 H55A 120.9 . . ?
C56 C55 H55A 120.9 . . ?
C51 C56 C55 123.6(14) . . ?
C51 C56 H56A 118.2 . . ?
C55 C56 H56A 118.2 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C66 C61 C62 117.8(12) . . ?
C66 C61 N6 123.6(11) . . ?
C62 C61 N6 118.7(11) . . ?
C61 C62 C63 121.3(13) . . ?
C61 C62 H62A 119.3 . . ?
C63 C62 H62A 119.3 . . ?
C64 C63 C62 118.3(15) . . ?
C64 C63 H63A 120.8 . . ?
C62 C63 H63A 120.8 . . ?
C65 C64 C63 119.6(15) . . ?
C65 C64 O6 116.9(16) . . ?
C63 C64 O6 123.5(17) . . ?
C66 C65 C64 121.2(15) . . ?
C66 C65 H65A 119.4 . . ?
C64 C65 H65A 119.4 . . ?
C65 C66 C61 121.7(14) . . ?
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 . . ?
N7 C70 N8 122.1(11) . . ?
N7 C70 H70A 118.9 . . ?
N8 C70 H70A 118.9 . . ?
C72 C71 C76 117.7(12) . . ?
C72 C71 N7 119.3(12) . . ?
C76 C71 N7 123.0(12) . . ?
C73 C72 C71 122.1(14) . . ?
C73 C72 H72A 119.0 . . ?
C71 C72 H72A 119.0 . . ?
C74 C73 C72 119.6(15) . . ?
C74 C73 H73A 120.2 . . ?
C72 C73 H73A 120.2 . . ?
C73 C74 O7 127.4(15) . . ?
C73 C74 C75 120.8(13) . . ?
O7 C74 C75 111.7(15) . . ?
C76 C75 C74 117.8(14) . . ?
C76 C75 H75A 121.1 . . ?
C74 C75 H75A 121.1 . . ?
C75 C76 C71 122.0(13) . . ?
C75 C76 H76A 119.0 . . ?
C71 C76 H76A 119.0 . . ?
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(13) . . ?
C86 C81 N8 123.6(12) . . ?
C82 C81 N8 119.2(12) . . ?
C81 C82 C83 120.3(14) . . ?
C81 C82 H82A 119.9 . . ?
C83 C82 H82A 119.9 . . ?
C84 C83 C82 121.3(15) . . ?
C84 C83 H83A 119.3 . . ?
C82 C83 H83A 119.3 . . ?
C83 C84 C85 119.6(15) . . ?
C83 C84 O8 116.8(16) . . ?
C85 C84 O8 123.6(16) . . ?
C84 C85 C86 120.5(14) . . ?
C84 C85 H85A 119.8 . . ?
C86 C85 H85A 119.8 . . ?
C81 C86 C85 121.1(13) . . ?
C81 C86 H86A 119.4 . . ?
C85 C86 H86A 119.4 . . ?
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 121.7(12) . . ?
N9 C90 H90A 119.2 . . ?
N10 C90 H90A 119.2 . . ?
C92 C91 C96 117.3(15) . . ?
C92 C91 N9 120.9(12) . . ?
C96 C91 N9 121.8(14) . . ?
C91 C92 C93 121.9(14) . . ?
C91 C92 H92A 119.0 . . ?
C93 C92 H92A 119.0 . . ?
C94 C93 C92 119.5(16) . . ?
C94 C93 H93A 120.2 . . ?
C92 C93 H93A 120.2 . . ?
C93 C94 C95 120.2(16) . . ?
C93 C94 O9 125.4(18) . . ?
C95 C94 O9 114.4(16) . . ?
C94 C95 C96 119.9(15) . . ?
C94 C95 H95A 120.1 . . ?
C96 C95 H95A 120.1 . . ?
C91 C96 C95 121.1(16) . . ?
C91 C96 H96A 119.5 . . ?
C95 C96 H96A 119.5 . . ?
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 120.4(10) . . ?
N12 C110 H11A 119.8 . . ?
N11 C110 H11A 119.8 . . ?
C116 C111 C112 118.3(13) . . ?
C116 C111 N11 125.2(12) . . ?
C112 C111 N11 116.4(11) . . ?
C111 C112 C113 120.8(13) . . ?
C111 C112 H11B 119.6 . . ?
C113 C112 H11B 119.6 . . ?
C114 C113 C112 119.3(14) . . ?
C114 C113 H11C 120.4 . . ?
C112 C113 H11C 120.4 . . ?
O11 C114 C115 116.5(14) . . ?
O11 C114 C113 125.3(15) . . ?
C115 C114 C113 118.2(14) . . ?
C116 C115 C114 122.8(13) . . ?
C116 C115 H11D 118.6 . . ?
C114 C115 H11D 118.6 . . ?
C115 C116 C111 120.5(13) . . ?
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 117(8) . . ?
C126 C121 N12 122(8) . . ?
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 129(6) . . ?
C123 C124 O12 110(6) . . ?
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 132(4) . . ?
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 120(10) . . ?
C146 C141 N12 117(10) . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H14A 120.0 . . ?
C141 C142 H14A 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H14B 120.0 . . ?
C142 C143 H14B 120.0 . . ?
C143 C144 C145 120.0 . . ?
C143 C144 O14 135(7) . . ?
C145 C144 O14 102(8) . . ?
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 129(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 116(3) . . ?
C106 C101 N10 123(3) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C104 C103 C102 120.0 . . ?
C104 C103 H10C 120.0 . . ?
C102 C103 H10C 120.0 . . ?
O10 C104 C103 117.0(19) . . ?
O10 C104 C105 123.0(19) . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C106 C105 H10D 120.0 . . ?
C104 C105 H10D 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H10E 120.0 . . ?
C101 C106 H10E 120.0 . . ?
C104 O10 C107 114(2) . . ?
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 124(3) . . ?
C136 C131 N10 116(3) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H13A 120.0 . . ?
C131 C132 H13A 120.0 . . ?
C134 C133 C132 120.0 . . ?
C134 C133 H13B 120.0 . . ?
C132 C133 H13B 120.0 . . ?
O13 C134 C133 113(2) . . ?
O13 C134 C135 127(2) . . ?
C133 C134 C135 120.0 . . ?
C134 C135 C136 120.0 . . ?
C134 C135 H13C 120.0 . . ?
C136 C135 H13C 120.0 . . ?
C135 C136 C131 120.0 . . ?
C135 C136 H13D 120.0 . . ?
C131 C136 H13D 120.0 . . ?
C134 O13 C137 110(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 . . ?
C14 O21 C17 116.7(13) . . ?
O21 C17 H17A 109.5 . . ?
O21 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O21 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 O21B C17B 116(3) . . ?
O21B C17B H17D 109.5 . . ?
O21B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O21B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 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 1.935(8) . ?
Mo1 Mo2 2.1509(14) . ?
Mo1 N3 2.169(9) . ?
Mo1 N1 2.176(8) . ?
Mo1 N5 2.180(8) . ?
Mo2 O1 1.929(7) 2_655 ?
Mo2 N6 2.143(8) . ?
Mo2 N2 2.163(8) . ?
Mo2 N4 2.171(10) . ?
Mo3 O2 1.909(8) 2_666 ?
Mo3 Mo4 2.1534(16) . ?
Mo3 N9 2.159(10) . ?
Mo3 N7 2.162(9) . ?
Mo3 N11 2.172(9) . ?
Mo4 O2 1.930(8) . ?
Mo4 N12 2.137(9) . ?
Mo4 N8 2.171(9) . ?
Mo4 N10 2.183(11) . ?
N1 C10 1.308(13) . ?
N1 C11 1.458(10) . ?
N2 C10 1.312(13) . ?
N2 C21 1.416(13) . ?
N3 C30 1.320(13) . ?
N3 C31 1.410(14) . ?
N4 C30 1.319(13) . ?
N4 C41 1.433(14) . ?
N5 C50 1.328(13) . ?
N5 C51 1.407(14) . ?
N6 C50 1.312(13) . ?
N6 C61 1.425(13) . ?
N7 C70 1.291(14) . ?
N7 C71 1.404(14) . ?
N8 C70 1.322(14) . ?
N8 C81 1.426(15) . ?
N9 C90 1.322(15) . ?
N9 C91 1.437(16) . ?
N10 C90 1.330(15) . ?
N10 C131 1.405(15) . ?
N10 C101 1.439(16) . ?
N11 C110 1.332(13) . ?
N11 C111 1.427(14) . ?
N12 C110 1.316(13) . ?
N12 C141 1.43(2) . ?
N12 C121 1.445(18) . ?
O22 C27 1.29(2) . ?
O22 C24 1.381(16) . ?
O3 C34 1.392(15) . ?
O3 C37 1.413(17) . ?
O4 C44 1.394(16) . ?
O4 C47 1.430(18) . ?
O5 C54 1.384(17) . ?
O5 C57 1.42(2) . ?
O6 C67 1.35(2) . ?
O6 C64 1.406(16) . ?
O7 C74 1.398(15) . ?
O7 C77 1.469(17) . ?
O8 C84 1.392(17) . ?
O8 C87 1.417(19) . ?
O9 C97 1.380(15) . ?
O9 C94 1.389(17) . ?
O11 C114 1.355(15) . ?
O11 C117 1.382(18) . ?
O1 Mo2 1.929(7) 2_655 ?
O2 Mo3 1.909(8) 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 1.384(8) . ?
C14 O21B 1.39(2) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.356(15) . ?
C21 C22 1.359(16) . ?
C22 C23 1.350(17) . ?
C22 H22B 0.9400 . ?
C23 C24 1.339(19) . ?
C23 H23A 0.9400 . ?
C24 C25 1.351(19) . ?
C25 C26 1.382(16) . ?
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 1.375(16) . ?
C31 C32 1.395(17) . ?
C32 C33 1.389(17) . ?
C32 H32A 0.9400 . ?
C33 C34 1.383(18) . ?
C33 H33A 0.9400 . ?
C34 C35 1.366(19) . ?
C35 C36 1.383(16) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C46 1.366(16) . ?
C41 C42 1.401(17) . ?
C42 C43 1.369(17) . ?
C42 H42A 0.9400 . ?
C43 C44 1.366(19) . ?
C43 H43A 0.9400 . ?
C44 C45 1.364(19) . ?
C45 C46 1.396(16) . ?
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 1.367(17) . ?
C51 C52 1.424(17) . ?
C52 C53 1.414(18) . ?
C52 H52A 0.9400 . ?
C53 C54 1.35(2) . ?
C53 H53A 0.9400 . ?
C54 C55 1.37(2) . ?
C55 C56 1.379(17) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C66 1.356(16) . ?
C61 C62 1.367(16) . ?
C62 C63 1.410(17) . ?
C62 H62A 0.9400 . ?
C63 C64 1.37(2) . ?
C63 H63A 0.9400 . ?
C64 C65 1.36(2) . ?
C65 C66 1.353(17) . ?
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(16) . ?
C71 C76 1.386(16) . ?
C72 C73 1.372(17) . ?
C72 H72A 0.9400 . ?
C73 C74 1.360(19) . ?
C73 H73A 0.9400 . ?
C74 C75 1.414(19) . ?
C75 C76 1.384(16) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.375(17) . ?
C81 C82 1.386(17) . ?
C82 C83 1.412(18) . ?
C82 H82A 0.9400 . ?
C83 C84 1.340(19) . ?
C83 H83A 0.9400 . ?
C84 C85 1.347(19) . ?
C85 C86 1.415(17) . ?
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 1.364(17) . ?
C91 C96 1.368(18) . ?
C92 C93 1.387(17) . ?
C92 H92A 0.9400 . ?
C93 C94 1.35(2) . ?
C93 H93A 0.9400 . ?
C94 C95 1.35(2) . ?
C95 C96 1.39(2) . ?
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 C116 1.368(15) . ?
C111 C112 1.383(17) . ?
C112 C113 1.419(18) . ?
C112 H11B 0.9400 . ?
C113 C114 1.375(18) . ?
C113 H11C 0.9400 . ?
C114 C115 1.369(18) . ?
C115 C116 1.365(17) . ?
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 1.46(3) . ?
C125 C126 1.3900 . ?
C125 H12C 0.9400 . ?
C126 H12D 0.9400 . ?
O12 C127 1.10(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 1.45(4) . ?
C145 C146 1.3900 . ?
C145 H14C 0.9400 . ?
C146 H14D 0.9400 . ?
O14 C147 1.13(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 1.312(18) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H10D 0.9400 . ?
C106 H10E 0.9400 . ?
O10 C107 1.38(3) . ?
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 1.326(19) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 H13C 0.9400 . ?
C136 H13D 0.9400 . ?
O13 C137 1.40(3) . ?
C137 H13E 0.9700 . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
O21 C17 1.422(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
O21B C17B 1.42(2) . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139129068
