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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/4/30/79/4307952.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_4307952
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                91.605(4)
_cell_angle_beta                 90.926(4)
_cell_angle_gamma                96.177(4)
_cell_formula_units_Z            2
_cell_length_a                   14.736(3)
_cell_length_b                   17.278(4)
_cell_length_c                   17.590(4)
_cell_measurement_temperature    213(2)
_cell_volume                     4450.0(17)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0683
_diffrn_reflns_av_sigmaI/netI    0.1177
_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            22793
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.8758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.453
_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         1.919
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         11541
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1620
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1320P)²+2.0107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1940
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                5747
_reflns_number_total             11541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062443vsi20070207_040322_08.cif
_cod_data_source_block           xl2
_cod_original_cell_volume        4450.2(16)
_cod_database_code               4307952
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 0.61960(7) -0.01992(6) -0.06103(6) 0.0473(4) Uani 1 1 d . . .
Mo2 Mo 0.48929(7) -0.03370(6) -0.11950(6) 0.0470(4) Uani 1 1 d . . .
Mo3 Mo 0.50251(8) 0.51460(7) 0.37973(7) 0.0525(4) Uani 1 1 d . . .
Mo4 Mo 0.62866(8) 0.51089(7) 0.44211(7) 0.0520(4) Uani 1 1 d . A .
N1 N 0.6398(6) 0.1030(5) -0.0903(5) 0.043(3) Uani 1 1 d . . .
N2 N 0.5011(7) 0.0863(5) -0.1544(6) 0.048(3) Uani 1 1 d . . .
N3 N 0.6903(7) -0.0410(6) -0.1652(6) 0.054(3) Uani 1 1 d . . .
N4 N 0.5516(7) -0.0547(6) -0.2274(6) 0.055(3) Uani 1 1 d . . .
N5 N 0.6095(7) -0.1432(6) -0.0376(6) 0.051(3) Uani 1 1 d . . .
N6 N 0.4704(7) -0.1572(5) -0.1025(6) 0.046(3) Uani 1 1 d . . .
N7 N 0.5118(7) 0.6404(5) 0.3932(6) 0.051(3) Uani 1 1 d . . .
N8 N 0.6469(8) 0.6366(6) 0.4602(6) 0.055(3) Uani 1 1 d . . .
N9 N 0.5739(8) 0.5300(6) 0.2725(6) 0.057(3) Uani 1 1 d . . .
N10 N 0.7101(7) 0.5287(6) 0.3395(6) 0.053(3) Uani 1 1 d D . .
N11 N 0.4882(7) 0.3901(6) 0.3555(6) 0.052(3) Uani 1 1 d . . .
N12 N 0.6254(7) 0.3876(6) 0.4200(6) 0.050(3) Uani 1 1 d D . .
O22 O 0.2384(10) 0.2021(10) -0.3382(9) 0.148(6) Uani 1 1 d . . .
O3 O 1.0720(7) 0.0042(7) -0.1771(7) 0.103(4) Uani 1 1 d . . .
O4 O 0.3385(9) -0.0137(7) -0.4868(7) 0.113(4) Uani 1 1 d . . .
O5 O 0.8760(9) -0.2852(8) 0.1194(9) 0.131(5) Uani 1 1 d . . .
O6 O 0.1741(10) -0.3572(9) -0.2225(9) 0.142(6) Uani 1 1 d . . .
O7 O 0.2341(7) 0.8116(7) 0.2963(8) 0.108(4) Uani 1 1 d . . .
O8 O 0.9395(10) 0.7777(9) 0.6414(8) 0.134(5) Uani 1 1 d . . .
O9 O 0.3958(10) 0.5835(8) -0.0017(7) 0.119(5) Uani 1 1 d . . .
O11 O 0.1974(9) 0.2492(8) 0.1764(7) 0.111(4) Uani 1 1 d . . .
O1 O 0.5966(5) 0.0109(5) 0.0428(5) 0.052(2) Uani 1 1 d . . .
O2 O 0.5905(5) 0.4958(4) 0.5461(5) 0.052(2) Uani 1 1 d . . .
C10 C 0.5753(9) 0.1296(7) -0.1328(7) 0.051(4) Uani 1 1 d . . .
H10A H 0.5836 0.1816 -0.1479 0.061 Uiso 1 1 calc R . .
C11 C 0.7143(5) 0.1573(5) -0.0612(5) 0.052(4) Uani 1 1 d G C .
C12 C 0.7034(5) 0.2351(6) -0.0461(5) 0.067(4) Uani 1 1 d G . .
H12 H 0.6464 0.2534 -0.0547 0.081 Uiso 1 1 calc R . .
C13 C 0.7767(8) 0.2859(4) -0.0182(6) 0.084(5) Uani 1 1 d G C .
H13 H 0.7693 0.3385 -0.0080 0.101 Uiso 1 1 calc R . .
C14 C 0.8610(6) 0.2588(6) -0.0054(6) 0.084(5) Uani 1 1 d GD . .
C15 C 0.8719(5) 0.1810(7) -0.0205(6) 0.072(4) Uani 1 1 d G C .
H15 H 0.9288 0.1627 -0.0119 0.086 Uiso 1 1 calc R . .
C16 C 0.7985(7) 0.1302(5) -0.0484(5) 0.066(4) Uani 1 1 d G . .
H16 H 0.8059 0.0776 -0.0586 0.079 Uiso 1 1 calc R C .
C21 C 0.4332(8) 0.1169(8) -0.2003(7) 0.050(4) Uani 1 1 d . . .
C22 C 0.4365(10) 0.1911(9) -0.2226(9) 0.081(5) Uani 1 1 d . . .
H22B H 0.4859 0.2270 -0.2062 0.098 Uiso 1 1 calc R . .
C23 C 0.3707(12) 0.2155(10) -0.2681(10) 0.088(5) Uani 1 1 d . . .
H23A H 0.3759 0.2676 -0.2830 0.106 Uiso 1 1 calc R . .
C24 C 0.2982(12) 0.1667(12) -0.2922(9) 0.087(6) Uani 1 1 d . . .
C25 C 0.2931(11) 0.0922(11) -0.2718(9) 0.087(5) Uani 1 1 d . . .
H25A H 0.2439 0.0567 -0.2894 0.105 Uiso 1 1 calc R . .
C26 C 0.3601(10) 0.0670(9) -0.2250(9) 0.076(5) Uani 1 1 d . . .
H26A H 0.3550 0.0149 -0.2101 0.091 Uiso 1 1 calc R . .
C27 C 0.1687(17) 0.1555(18) -0.3690(16) 0.207(15) Uani 1 1 d . . .
H27A H 0.1317 0.1857 -0.4003 0.311 Uiso 1 1 calc R . .
H27B H 0.1318 0.1317 -0.3290 0.311 Uiso 1 1 calc R . .
H27C H 0.1920 0.1152 -0.4003 0.311 Uiso 1 1 calc R . .
C30 C 0.6411(10) -0.0479(7) -0.2294(8) 0.055(4) Uani 1 1 d . . .
H30A H 0.6704 -0.0479 -0.2765 0.066 Uiso 1 1 calc R . .
C31 C 0.7870(9) -0.0331(8) -0.1697(8) 0.058(4) Uani 1 1 d . . .
C32 C 0.8335(9) 0.0153(8) -0.2225(8) 0.070(4) Uani 1 1 d . . .
H32A H 0.8002 0.0407 -0.2583 0.084 Uiso 1 1 calc R . .
C33 C 0.9276(10) 0.0261(9) -0.2222(9) 0.082(5) Uani 1 1 d . . .
H33A H 0.9582 0.0590 -0.2574 0.099 Uiso 1 1 calc R . .
C34 C 0.9763(10) -0.0116(9) -0.1704(10) 0.076(5) Uani 1 1 d . . .
C35 C 0.9340(10) -0.0564(8) -0.1176(9) 0.070(4) Uani 1 1 d . . .
H35A H 0.9676 -0.0802 -0.0808 0.084 Uiso 1 1 calc R . .
C36 C 0.8395(9) -0.0663(9) -0.1189(8) 0.069(4) Uani 1 1 d . . .
H36A H 0.8100 -0.0981 -0.0822 0.083 Uiso 1 1 calc R . .
C37 C 1.1232(11) -0.0304(11) -0.1248(12) 0.123(8) Uani 1 1 d . . .
H37A H 1.1873 -0.0125 -0.1309 0.184 Uiso 1 1 calc R . .
H37B H 1.1138 -0.0865 -0.1327 0.184 Uiso 1 1 calc R . .
H37C H 1.1048 -0.0167 -0.0739 0.184 Uiso 1 1 calc R . .
C41 C 0.5046(9) -0.0487(8) -0.2997(8) 0.057(4) Uani 1 1 d . . .
C42 C 0.5207(10) 0.0173(9) -0.3417(9) 0.076(5) Uani 1 1 d . . .
H42A H 0.5697 0.0542 -0.3266 0.092 Uiso 1 1 calc R . .
C43 C 0.4682(12) 0.0327(10) -0.4058(9) 0.085(5) Uani 1 1 d . . .
H43A H 0.4803 0.0783 -0.4335 0.102 Uiso 1 1 calc R . .
C44 C 0.3983(13) -0.0233(11) -0.4250(9) 0.085(5) Uani 1 1 d . . .
C45 C 0.3806(11) -0.0901(9) -0.3866(10) 0.093(6) Uani 1 1 d . . .
H45A H 0.3326 -0.1276 -0.4027 0.111 Uiso 1 1 calc R . .
C46 C 0.4341(10) -0.1027(8) -0.3232(9) 0.074(5) Uani 1 1 d . . .
H46A H 0.4217 -0.1487 -0.2962 0.089 Uiso 1 1 calc R . .
C47 C 0.3406(15) 0.0623(11) -0.5196(11) 0.143(9) Uani 1 1 d . . .
H47A H 0.2948 0.0607 -0.5599 0.214 Uiso 1 1 calc R . .
H47B H 0.4005 0.0768 -0.5402 0.214 Uiso 1 1 calc R . .
H47C H 0.3281 0.1003 -0.4806 0.214 Uiso 1 1 calc R . .
C50 C 0.5341(9) -0.1872(8) -0.0629(7) 0.053(4) Uani 1 1 d . . .
H50A H 0.5264 -0.2405 -0.0522 0.063 Uiso 1 1 calc R . .
C51 C 0.6750(9) -0.1807(8) 0.0034(9) 0.058(4) Uani 1 1 d . . .
C52 C 0.6933(10) -0.2580(10) -0.0166(10) 0.080(5) Uani 1 1 d . . .
H52A H 0.6618 -0.2864 -0.0571 0.096 Uiso 1 1 calc R . .
C53 C 0.7605(12) -0.2902(11) 0.0265(13) 0.102(7) Uani 1 1 d . . .
H53A H 0.7712 -0.3421 0.0164 0.122 Uiso 1 1 calc R . .
C54 C 0.8097(11) -0.2489(13) 0.0819(11) 0.085(6) Uani 1 1 d . . .
C55 C 0.7935(12) -0.1728(12) 0.1005(10) 0.101(6) Uani 1 1 d . . .
H55A H 0.8274 -0.1440 0.1395 0.121 Uiso 1 1 calc R . .
C56 C 0.7268(10) -0.1408(10) 0.0606(9) 0.072(4) Uani 1 1 d . . .
H56A H 0.7159 -0.0894 0.0728 0.087 Uiso 1 1 calc R . .
C57 C 0.9407(17) -0.2353(16) 0.1678(17) 0.214(16) Uani 1 1 d . . .
H57A H 0.9832 -0.2668 0.1917 0.321 Uiso 1 1 calc R . .
H57B H 0.9078 -0.2097 0.2068 0.321 Uiso 1 1 calc R . .
H57C H 0.9741 -0.1965 0.1372 0.321 Uiso 1 1 calc R . .
C61 C 0.3953(9) -0.2086(8) -0.1322(7) 0.050(3) Uani 1 1 d . . .
C62 C 0.3134(10) -0.1788(9) -0.1420(8) 0.067(4) Uani 1 1 d . . .
H62A H 0.3074 -0.1267 -0.1281 0.080 Uiso 1 1 calc R . .
C63 C 0.2367(10) -0.2286(12) -0.1739(9) 0.087(5) Uani 1 1 d . . .
H63A H 0.1803 -0.2092 -0.1826 0.104 Uiso 1 1 calc R . .
C64 C 0.2477(15) -0.3058(12) -0.1915(10) 0.093(6) Uani 1 1 d . . .
C65 C 0.3287(13) -0.3302(11) -0.1841(11) 0.099(6) Uani 1 1 d . . .
H65A H 0.3366 -0.3815 -0.1995 0.119 Uiso 1 1 calc R . .
C66 C 0.4018(11) -0.2828(9) -0.1546(8) 0.070(4) Uani 1 1 d . . .
H66A H 0.4584 -0.3028 -0.1498 0.083 Uiso 1 1 calc R . .
C67 C 0.0936(15) -0.3313(16) -0.2258(16) 0.181(12) Uani 1 1 d . . .
H67A H 0.0487 -0.3724 -0.2456 0.272 Uiso 1 1 calc R . .
H67B H 0.0961 -0.2872 -0.2590 0.272 Uiso 1 1 calc R . .
H67C H 0.0766 -0.3151 -0.1752 0.272 Uiso 1 1 calc R . .
C70 C 0.5835(9) 0.6761(7) 0.4303(8) 0.053(4) Uani 1 1 d . . .
H70A H 0.5898 0.7307 0.4357 0.064 Uiso 1 1 calc R . .
C71 C 0.4443(9) 0.6858(8) 0.3682(9) 0.060(4) Uani 1 1 d . . .
C72 C 0.3917(10) 0.6593(9) 0.3046(9) 0.072(4) Uani 1 1 d . . .
H72A H 0.4034 0.6127 0.2795 0.087 Uiso 1 1 calc R . .
C73 C 0.3225(10) 0.6997(11) 0.2773(10) 0.080(5) Uani 1 1 d . . .
H73A H 0.2890 0.6817 0.2331 0.096 Uiso 1 1 calc R . .
C74 C 0.3032(10) 0.7661(10) 0.3151(11) 0.073(5) Uani 1 1 d . . .
C75 C 0.3544(10) 0.7936(9) 0.3796(11) 0.086(5) Uani 1 1 d . . .
H75A H 0.3423 0.8399 0.4049 0.103 Uiso 1 1 calc R . .
C76 C 0.4226(9) 0.7525(8) 0.4060(9) 0.072(4) Uani 1 1 d . . .
H76A H 0.4552 0.7701 0.4507 0.086 Uiso 1 1 calc R . .
C77 C 0.1719(12) 0.7763(10) 0.2375(11) 0.111(7) Uani 1 1 d . . .
H77A H 0.1248 0.8101 0.2278 0.166 Uiso 1 1 calc R . .
H77B H 0.1439 0.7263 0.2541 0.166 Uiso 1 1 calc R . .
H77C H 0.2052 0.7688 0.1913 0.166 Uiso 1 1 calc R . .
C81 C 0.7181(9) 0.6771(8) 0.5055(8) 0.054(4) Uani 1 1 d . . .
C82 C 0.8020(10) 0.6464(9) 0.5080(9) 0.071(4) Uani 1 1 d . . .
H82A H 0.8106 0.6013 0.4790 0.086 Uiso 1 1 calc R . .
C83 C 0.8725(12) 0.6830(11) 0.5537(10) 0.091(5) Uani 1 1 d . . .
H83A H 0.9282 0.6611 0.5553 0.109 Uiso 1 1 calc R . .
C84 C 0.8650(13) 0.7482(12) 0.5958(11) 0.085(5) Uani 1 1 d . . .
C85 C 0.7815(14) 0.7786(9) 0.5948(9) 0.086(5) Uani 1 1 d . . .
H85A H 0.7740 0.8240 0.6237 0.103 Uiso 1 1 calc R . .
C86 C 0.7078(11) 0.7413(9) 0.5502(8) 0.070(4) Uani 1 1 d . . .
H86A H 0.6508 0.7611 0.5514 0.084 Uiso 1 1 calc R . .
C87 C 0.9346(17) 0.8488(14) 0.6800(15) 0.176(11) Uani 1 1 d . . .
H87A H 0.9897 0.8621 0.7106 0.264 Uiso 1 1 calc R . .
H87B H 0.8820 0.8447 0.7127 0.264 Uiso 1 1 calc R . .
H87C H 0.9286 0.8891 0.6435 0.264 Uiso 1 1 calc R . .
C90 C 0.6637(10) 0.5360(8) 0.2760(8) 0.062(4) Uani 1 1 d . B .
H90A H 0.6961 0.5460 0.2311 0.074 Uiso 1 1 calc R . .
C91 C 0.5312(10) 0.5412(8) 0.1997(8) 0.059(4) Uani 1 1 d . . .
C92 C 0.4633(11) 0.4895(9) 0.1736(9) 0.078(5) Uani 1 1 d . . .
H92A H 0.4471 0.4446 0.2014 0.093 Uiso 1 1 calc R . .
C93 C 0.4156(12) 0.5001(10) 0.1059(10) 0.087(5) Uani 1 1 d . . .
H93A H 0.3681 0.4625 0.0890 0.105 Uiso 1 1 calc R . .
C94 C 0.4372(14) 0.5637(12) 0.0649(11) 0.089(6) Uani 1 1 d . . .
C95 C 0.5081(14) 0.6150(11) 0.0896(10) 0.098(7) Uani 1 1 d . . .
H95A H 0.5260 0.6586 0.0604 0.117 Uiso 1 1 calc R . .
C96 C 0.5558(11) 0.6047(10) 0.1577(10) 0.090(5) Uani 1 1 d . . .
H96A H 0.6044 0.6415 0.1741 0.108 Uiso 1 1 calc R . .
C97 C 0.3269(9) 0.5315(7) -0.0317(7) 0.147(10) Uani 1 1 d . . .
H97A H 0.3014 0.5528 -0.0767 0.220 Uiso 1 1 calc R . .
H97B H 0.2797 0.5219 0.0057 0.220 Uiso 1 1 calc R . .
H97C H 0.3510 0.4830 -0.0453 0.220 Uiso 1 1 calc R . .
C110 C 0.5570(9) 0.3516(7) 0.3829(7) 0.059(4) Uani 1 1 d R A .
H11A H 0.5545 0.2974 0.3746 0.071 Uiso 1 1 calc R . .
C111 C 0.4155(10) 0.3511(9) 0.3127(8) 0.055(4) Uani 1 1 d . . .
C112 C 0.3331(11) 0.3850(8) 0.3096(8) 0.065(4) Uani 1 1 d . . .
H11B H 0.3274 0.4302 0.3393 0.078 Uiso 1 1 calc R . .
C113 C 0.2585(11) 0.3530(11) 0.2632(9) 0.080(5) Uani 1 1 d . . .
H11C H 0.2051 0.3781 0.2606 0.096 Uiso 1 1 calc R . .
C114 C 0.2643(13) 0.2855(10) 0.2220(10) 0.080(5) Uani 1 1 d . . .
C115 C 0.3437(12) 0.2513(9) 0.2265(9) 0.074(4) Uani 1 1 d . . .
H11D H 0.3486 0.2049 0.1984 0.089 Uiso 1 1 calc R . .
C116 C 0.4163(11) 0.2829(9) 0.2711(8) 0.063(4) Uani 1 1 d . . .
H11E H 0.4689 0.2567 0.2731 0.076 Uiso 1 1 calc R . .
C117 C 0.1169(15) 0.2859(13) 0.1698(14) 0.155(10) Uani 1 1 d . . .
H11F H 0.0729 0.2540 0.1376 0.233 Uiso 1 1 calc R . .
H11G H 0.1309 0.3364 0.1474 0.233 Uiso 1 1 calc R . .
H11H H 0.0917 0.2928 0.2198 0.233 Uiso 1 1 calc R . .
C121 C 0.697(4) 0.344(5) 0.441(6) 0.058(7) Uani 0.74(3) 1 d PGD A 1
C122 C 0.742(4) 0.362(4) 0.511(5) 0.073(9) Uani 0.74(3) 1 d PG A 1
H12A H 0.7221 0.4008 0.5432 0.088 Uiso 0.74(3) 1 calc PR A 1
C123 C 0.817(3) 0.324(4) 0.531(4) 0.089(9) Uani 0.74(3) 1 d PG A 1
H12B H 0.8470 0.3369 0.5783 0.106 Uiso 0.74(3) 1 calc PR A 1
C124 C 0.846(2) 0.267(3) 0.483(5) 0.099(12) Uani 0.74(3) 1 d PGD A 1
C125 C 0.801(4) 0.249(4) 0.414(5) 0.108(10) Uani 0.74(3) 1 d PG A 1
H12C H 0.8212 0.2104 0.3812 0.130 Uiso 0.74(3) 1 calc PR A 1
C126 C 0.727(4) 0.287(5) 0.393(5) 0.080(10) Uani 0.74(3) 1 d PG A 1
H12D H 0.6963 0.2744 0.3462 0.096 Uiso 0.74(3) 1 calc PR A 1
O12 O 0.9176(16) 0.2231(17) 0.4956(17) 0.136(11) Uani 0.74(3) 1 d PD A 1
C127 C 0.961(2) 0.240(2) 0.573(2) 0.21(2) Uani 0.74(3) 1 d PD A 1
H12E H 1.0059 0.2042 0.5818 0.314 Uiso 0.74(3) 1 calc PR A 1
H12F H 0.9149 0.2348 0.6112 0.314 Uiso 0.74(3) 1 calc PR A 1
H12G H 0.9913 0.2932 0.5748 0.314 Uiso 0.74(3) 1 calc PR A 1
C141 C 0.700(11) 0.347(15) 0.445(17) 0.058(7) Uani 0.26(3) 1 d PGD A 2
C142 C 0.732(12) 0.357(12) 0.520(16) 0.073(9) Uani 0.26(3) 1 d PG A 2
H14A H 0.7058 0.3914 0.5532 0.088 Uiso 0.26(3) 1 calc PR A 2
C143 C 0.803(10) 0.317(11) 0.545(11) 0.089(9) Uani 0.26(3) 1 d PG A 2
H14B H 0.8245 0.3235 0.5951 0.106 Uiso 0.26(3) 1 calc PR A 2
C144 C 0.841(8) 0.266(10) 0.495(14) 0.099(12) Uani 0.26(3) 1 d PGD A 2
C145 C 0.809(12) 0.256(12) 0.420(14) 0.108(10) Uani 0.26(3) 1 d PG A 2
H14C H 0.8355 0.2221 0.3864 0.130 Uiso 0.26(3) 1 calc PR A 2
C146 C 0.738(13) 0.297(16) 0.395(14) 0.080(10) Uani 0.26(3) 1 d PG A 2
H14D H 0.7167 0.2900 0.3445 0.096 Uiso 0.26(3) 1 calc PR A 2
O14 O 0.905(6) 0.231(5) 0.538(5) 0.136(11) Uani 0.26(3) 1 d PD A 2
C147 C 0.901(6) 0.145(4) 0.519(6) 0.21(2) Uani 0.26(3) 1 d PD A 2
H14E H 0.9590 0.1341 0.4984 0.314 Uiso 0.26(3) 1 calc PR A 2
H14F H 0.8528 0.1309 0.4813 0.314 Uiso 0.26(3) 1 calc PR A 2
H14G H 0.8887 0.1162 0.5645 0.314 Uiso 0.26(3) 1 calc PR A 2
C101 C 0.8077(9) 0.5363(19) 0.338(2) 0.062(4) Uani 0.43(2) 1 d PGD B 1
C102 C 0.8542(15) 0.5770(17) 0.2805(17) 0.069(6) Uiso 0.43(2) 1 d PG B 1
H10B H 0.8218 0.6034 0.2447 0.083 Uiso 0.43(2) 1 calc PR B 1
C103 C 0.9485(15) 0.579(2) 0.2763(16) 0.074(7) Uiso 0.43(2) 1 d PG B 1
H10C H 0.9799 0.6062 0.2376 0.089 Uiso 0.43(2) 1 calc PR B 1
C104 C 0.9963(9) 0.5397(19) 0.3292(18) 0.088(7) Uani 0.43(2) 1 d PGD B 1
C105 C 0.9498(17) 0.4990(18) 0.3863(17) 0.068(5) Uiso 0.43(2) 1 d PG B 1
H10D H 0.9821 0.4727 0.4221 0.081 Uiso 0.43(2) 1 calc PR B 1
C106 C 0.8555(17) 0.497(2) 0.3906(19) 0.054(8) Uani 0.43(2) 1 d PG B 1
H10E H 0.8241 0.4698 0.4292 0.065 Uiso 0.43(2) 1 calc PR B 1
O10 O 1.0847(18) 0.558(5) 0.308(6) 0.14(2) Uani 0.43(2) 1 d PD B 1
C107 C 1.143(2) 0.511(3) 0.328(3) 0.125(11) Uiso 0.43(2) 1 d PD B 1
H10F H 1.2047 0.5364 0.3224 0.188 Uiso 0.43(2) 1 calc PR B 1
H10G H 1.1349 0.4643 0.2957 0.188 Uiso 0.43(2) 1 calc PR B 1
H10H H 1.1340 0.4974 0.3806 0.188 Uiso 0.43(2) 1 calc PR B 1
C131 C 0.8074(7) 0.5386(14) 0.3366(15) 0.062(4) Uani 0.57(2) 1 d PGD B 2
C132 C 0.8502(11) 0.6062(14) 0.3064(13) 0.069(6) Uiso 0.57(2) 1 d PG B 2
H13A H 0.8150 0.6436 0.2866 0.083 Uiso 0.57(2) 1 calc PR B 2
C133 C 0.9449(11) 0.6187(14) 0.3054(14) 0.074(7) Uiso 0.57(2) 1 d PG B 2
H13B H 0.9738 0.6644 0.2849 0.089 Uiso 0.57(2) 1 calc PR B 2
C134 C 0.9969(7) 0.5635(15) 0.3346(13) 0.088(7) Uani 0.57(2) 1 d PGD B 2
C135 C 0.9541(13) 0.4959(12) 0.3649(15) 0.068(5) Uiso 0.57(2) 1 d PG B 2
H13C H 0.9893 0.4586 0.3847 0.081 Uiso 0.57(2) 1 calc PR B 2
C136 C 0.8594(13) 0.4835(12) 0.3659(17) 0.054(8) Uani 0.57(2) 1 d PG B 2
H13D H 0.8305 0.4378 0.3864 0.065 Uiso 0.57(2) 1 calc PR B 2
O13 O 1.0900(14) 0.569(4) 0.335(4) 0.14(2) Uani 0.57(2) 1 d PD B 2
C137 C 1.132(2) 0.519(2) 0.371(3) 0.125(11) Uiso 0.57(2) 1 d PD B 2
H13E H 1.1976 0.5327 0.3688 0.188 Uiso 0.57(2) 1 calc PR B 2
H13F H 1.1165 0.4672 0.3488 0.188 Uiso 0.57(2) 1 calc PR B 2
H13G H 1.1141 0.5192 0.4242 0.188 Uiso 0.57(2) 1 calc PR B 2
O21 O 0.9373(14) 0.3035(13) 0.0252(16) 0.127(7) Uani 0.88(5) 1 d PD C 1
C17 C 0.930(2) 0.3844(13) 0.035(3) 0.27(3) Uani 0.88(5) 1 d PD C 1
H17A H 0.9850 0.4099 0.0589 0.405 Uiso 0.88(5) 1 calc PR C 1
H17B H 0.8779 0.3920 0.0663 0.405 Uiso 0.88(5) 1 calc PR C 1
H17C H 0.9211 0.4065 -0.0147 0.405 Uiso 0.88(5) 1 calc PR C 1
O21B O 0.940(10) 0.309(11) 0.006(10) 0.127(7) Uani 0.12(5) 1 d PD C 2
C17B C 0.958(16) 0.365(14) -0.052(17) 0.27(3) Uani 0.12(5) 1 d PD C 2
H17D H 1.0113 0.4006 -0.0373 0.405 Uiso 0.12(5) 1 calc PR C 2
H17E H 0.9057 0.3939 -0.0581 0.405 Uiso 0.12(5) 1 calc PR C 2
H17F H 0.9693 0.3384 -0.0996 0.405 Uiso 0.12(5) 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 161.2(4) . . ?
Mo2 Mo1 N3 91.7(3) . . ?
O1 Mo1 N5 94.0(4) . . ?
Mo2 Mo1 N5 91.5(3) . . ?
N3 Mo1 N5 90.2(4) . . ?
O1 Mo1 N1 89.5(3) . . ?
Mo2 Mo1 N1 90.7(3) . . ?
N3 Mo1 N1 85.5(4) . . ?
N5 Mo1 N1 175.2(4) . . ?
O1 Mo2 Mo1 104.5(2) 2_655 . ?
O1 Mo2 N6 93.8(3) 2_655 . ?
Mo1 Mo2 N6 92.9(3) . . ?
O1 Mo2 N4 163.0(4) 2_655 . ?
Mo1 Mo2 N4 91.9(3) . . ?
N6 Mo2 N4 89.6(4) . . ?
O1 Mo2 N2 90.6(3) 2_655 . ?
Mo1 Mo2 N2 93.4(3) . . ?
N6 Mo2 N2 171.2(4) . . ?
N4 Mo2 N2 84.0(4) . . ?
O2 Mo3 Mo4 105.4(2) 2_666 . ?
O2 Mo3 N11 91.8(4) 2_666 . ?
Mo4 Mo3 N11 92.6(3) . . ?
O2 Mo3 N7 90.3(4) 2_666 . ?
Mo4 Mo3 N7 91.7(3) . . ?
N11 Mo3 N7 174.6(4) . . ?
O2 Mo3 N9 162.8(4) 2_666 . ?
Mo4 Mo3 N9 91.8(3) . . ?
N11 Mo3 N9 88.2(4) . . ?
N7 Mo3 N9 88.3(4) . . ?
O2 Mo4 N12 92.1(4) . . ?
O2 Mo4 Mo3 103.8(2) . . ?
N12 Mo4 Mo3 91.5(3) . . ?
O2 Mo4 N8 91.5(4) . . ?
N12 Mo4 N8 173.9(4) . . ?
Mo3 Mo4 N8 92.4(3) . . ?
O2 Mo4 N10 163.8(4) . . ?
N12 Mo4 N10 88.0(4) . . ?
Mo3 Mo4 N10 92.4(3) . . ?
N8 Mo4 N10 87.1(4) . . ?
C10 N1 C11 118.7(10) . . ?
C10 N1 Mo1 117.2(8) . . ?
C11 N1 Mo1 123.9(7) . . ?
C10 N2 C21 120.9(10) . . ?
C10 N2 Mo2 116.3(8) . . ?
C21 N2 Mo2 122.8(8) . . ?
C30 N3 C31 118.6(11) . . ?
C30 N3 Mo1 117.4(9) . . ?
C31 N3 Mo1 122.9(9) . . ?
C30 N4 C41 115.9(11) . . ?
C30 N4 Mo2 117.8(9) . . ?
C41 N4 Mo2 122.7(8) . . ?
C50 N5 C51 117.3(11) . . ?
C50 N5 Mo1 117.0(8) . . ?
C51 N5 Mo1 125.6(9) . . ?
C50 N6 C61 118.1(11) . . ?
C50 N6 Mo2 117.2(9) . . ?
C61 N6 Mo2 124.7(8) . . ?
C70 N7 C71 117.9(11) . . ?
C70 N7 Mo3 117.8(8) . . ?
C71 N7 Mo3 124.2(9) . . ?
C70 N8 C81 119.1(11) . . ?
C70 N8 Mo4 116.7(9) . . ?
C81 N8 Mo4 124.1(8) . . ?
C90 N9 C91 117.6(11) . . ?
C90 N9 Mo3 116.9(9) . . ?
C91 N9 Mo3 125.3(9) . . ?
C90 N10 C131 117.9(15) . . ?
C90 N10 C101 119.0(17) . . ?
C90 N10 Mo4 115.8(9) . . ?
C131 N10 Mo4 126.1(13) . . ?
C101 N10 Mo4 125.2(16) . . ?
C110 N11 C111 121.3(11) . . ?
C110 N11 Mo3 115.3(9) . . ?
C111 N11 Mo3 123.4(9) . . ?
C110 N12 C121 117(4) . . ?
C110 N12 C141 121(10) . . ?
C110 N12 Mo4 119.1(8) . . ?
C121 N12 Mo4 123(4) . . ?
C141 N12 Mo4 120(10) . . ?
C27 O22 C24 116.1(19) . . ?
C37 O3 C34 115.5(13) . . ?
C44 O4 C47 118.5(15) . . ?
C54 O5 C57 116.6(17) . . ?
C67 O6 C64 117.3(19) . . ?
C74 O7 C77 113.5(15) . . ?
C84 O8 C87 117.7(18) . . ?
C97 O9 C94 117.0(15) . . ?
C114 O11 C117 116.4(15) . . ?
Mo2 O1 Mo1 149.1(4) 2_655 . ?
Mo3 O2 Mo4 150.8(4) 2_666 . ?
N2 C10 N1 122.5(11) . . ?
N2 C10 H10A 118.8 . . ?
N1 C10 H10A 118.8 . . ?
C12 C11 C16 120.0 . . ?
C12 C11 N1 121.5(8) . . ?
C16 C11 N1 118.5(8) . . ?
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 115.2(14) . . ?
O21B C14 C15 117(10) . . ?
O21 C14 C13 124.8(14) . . ?
O21B C14 C13 122(10) . . ?
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 . . ?
C22 C21 C26 117.1(12) . . ?
C22 C21 N2 125.2(13) . . ?
C26 C21 N2 117.7(11) . . ?
C21 C22 C23 121.9(15) . . ?
C21 C22 H22B 119.0 . . ?
C23 C22 H22B 119.0 . . ?
C24 C23 C22 121.2(15) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C25 C24 C23 118.5(14) . . ?
C25 C24 O22 128.5(19) . . ?
C23 C24 O22 113.0(17) . . ?
C24 C25 C26 120.4(16) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.8(15) . . ?
C21 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
O22 C27 H27A 109.5 . . ?
O22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C30 N3 120.2(12) . . ?
N4 C30 H30A 119.9 . . ?
N3 C30 H30A 119.9 . . ?
C36 C31 C32 116.3(13) . . ?
C36 C31 N3 121.6(12) . . ?
C32 C31 N3 121.8(12) . . ?
C33 C32 C31 120.7(14) . . ?
C33 C32 H32A 119.7 . . ?
C31 C32 H32A 119.7 . . ?
C34 C33 C32 119.7(14) . . ?
C34 C33 H33A 120.1 . . ?
C32 C33 H33A 120.1 . . ?
C35 C34 C33 121.1(14) . . ?
C35 C34 O3 125.2(14) . . ?
C33 C34 O3 113.6(14) . . ?
C34 C35 C36 118.1(14) . . ?
C34 C35 H35A 120.9 . . ?
C36 C35 H35A 120.9 . . ?
C31 C36 C35 124.0(13) . . ?
C31 C36 H36A 118.0 . . ?
C35 C36 H36A 118.0 . . ?
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 117.4(14) . . ?
C46 C41 N4 121.4(12) . . ?
C42 C41 N4 120.5(12) . . ?
C41 C42 C43 123.9(15) . . ?
C41 C42 H42A 118.1 . . ?
C43 C42 H42A 118.1 . . ?
C44 C43 C42 115.2(16) . . ?
C44 C43 H43A 122.4 . . ?
C42 C43 H43A 122.4 . . ?
C45 C44 C43 123.4(16) . . ?
C45 C44 O4 115.7(17) . . ?
C43 C44 O4 120.9(16) . . ?
C44 C45 C46 119.4(15) . . ?
C44 C45 H45A 120.3 . . ?
C46 C45 H45A 120.3 . . ?
C41 C46 C45 120.7(13) . . ?
C41 C46 H46A 119.6 . . ?
C45 C46 H46A 119.6 . . ?
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 121.3(11) . . ?
N6 C50 H50A 119.4 . . ?
N5 C50 H50A 119.4 . . ?
C56 C51 N5 120.0(13) . . ?
C56 C51 C52 118.5(13) . . ?
N5 C51 C52 121.4(15) . . ?
C53 C52 C51 117.4(16) . . ?
C53 C52 H52A 121.3 . . ?
C51 C52 H52A 121.3 . . ?
C54 C53 C52 122.0(17) . . ?
C54 C53 H53A 119.0 . . ?
C52 C53 H53A 119.0 . . ?
C53 C54 O5 117.5(19) . . ?
C53 C54 C55 120.7(15) . . ?
O5 C54 C55 122(2) . . ?
C56 C55 C54 118.3(18) . . ?
C56 C55 H55A 120.8 . . ?
C54 C55 H55A 120.8 . . ?
C55 C56 C51 122.9(17) . . ?
C55 C56 H56A 118.5 . . ?
C51 C56 H56A 118.5 . . ?
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 118.7(14) . . ?
C66 C61 N6 123.6(13) . . ?
C62 C61 N6 117.6(13) . . ?
C61 C62 C63 119.0(15) . . ?
C61 C62 H62A 120.5 . . ?
C63 C62 H62A 120.5 . . ?
C64 C63 C62 118.6(16) . . ?
C64 C63 H63A 120.7 . . ?
C62 C63 H63A 120.7 . . ?
C65 C64 C63 119.6(17) . . ?
C65 C64 O6 119.5(19) . . ?
C63 C64 O6 120.8(19) . . ?
C64 C65 C66 121.7(19) . . ?
C64 C65 H65A 119.2 . . ?
C66 C65 H65A 119.2 . . ?
C61 C66 C65 122.1(16) . . ?
C61 C66 H66A 118.9 . . ?
C65 C66 H66A 118.9 . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N7 C70 N8 121.5(12) . . ?
N7 C70 H70A 119.3 . . ?
N8 C70 H70A 119.3 . . ?
C76 C71 C72 117.8(13) . . ?
C76 C71 N7 124.1(15) . . ?
C72 C71 N7 118.0(14) . . ?
C73 C72 C71 121.6(16) . . ?
C73 C72 H72A 119.2 . . ?
C71 C72 H72A 119.2 . . ?
C74 C73 C72 119.4(17) . . ?
C74 C73 H73A 120.3 . . ?
C72 C73 H73A 120.3 . . ?
C73 C74 O7 126.2(17) . . ?
C73 C74 C75 120.1(14) . . ?
O7 C74 C75 113.7(17) . . ?
C76 C75 C74 119.6(16) . . ?
C76 C75 H75A 120.2 . . ?
C74 C75 H75A 120.2 . . ?
C75 C76 C71 121.4(16) . . ?
C75 C76 H76A 119.3 . . ?
C71 C76 H76A 119.3 . . ?
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 118.3(14) . . ?
C86 C81 N8 123.8(13) . . ?
C82 C81 N8 117.7(13) . . ?
C83 C82 C81 119.4(15) . . ?
C83 C82 H82A 120.3 . . ?
C81 C82 H82A 120.3 . . ?
C84 C83 C82 123.3(17) . . ?
C84 C83 H83A 118.4 . . ?
C82 C83 H83A 118.4 . . ?
C83 C84 C85 117.8(18) . . ?
C83 C84 O8 117.8(18) . . ?
C85 C84 O8 124.2(19) . . ?
C84 C85 C86 120.0(17) . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C81 C86 C85 121.0(15) . . ?
C81 C86 H86A 119.5 . . ?
C85 C86 H86A 119.5 . . ?
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 123.0(13) . . ?
N9 C90 H90A 118.5 . . ?
N10 C90 H90A 118.5 . . ?
C92 C91 C96 118.5(15) . . ?
C92 C91 N9 119.6(13) . . ?
C96 C91 N9 121.9(15) . . ?
C91 C92 C93 121.9(15) . . ?
C91 C92 H92A 119.0 . . ?
C93 C92 H92A 119.0 . . ?
C94 C93 C92 120.3(18) . . ?
C94 C93 H93A 119.8 . . ?
C92 C93 H93A 119.8 . . ?
C93 C94 C95 118.1(18) . . ?
C93 C94 O9 127(2) . . ?
C95 C94 O9 114.5(18) . . ?
C94 C95 C96 121.7(17) . . ?
C94 C95 H95A 119.2 . . ?
C96 C95 H95A 119.2 . . ?
C91 C96 C95 119.5(17) . . ?
C91 C96 H96A 120.3 . . ?
C95 C96 H96A 120.3 . . ?
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 121.4(11) . . ?
N12 C110 H11A 119.3 . . ?
N11 C110 H11A 119.3 . . ?
C116 C111 N11 126.7(13) . . ?
C116 C111 C112 115.3(14) . . ?
N11 C111 C112 118.0(14) . . ?
C111 C112 C113 121.9(14) . . ?
C111 C112 H11B 119.1 . . ?
C113 C112 H11B 119.1 . . ?
C114 C113 C112 119.8(16) . . ?
C114 C113 H11C 120.1 . . ?
C112 C113 H11C 120.1 . . ?
O11 C114 C113 125.1(17) . . ?
O11 C114 C115 116.6(16) . . ?
C113 C114 C115 118.3(17) . . ?
C114 C115 C116 121.7(15) . . ?
C114 C115 H11D 119.2 . . ?
C116 C115 H11D 119.2 . . ?
C115 C116 C111 122.9(15) . . ?
C115 C116 H11E 118.6 . . ?
C111 C116 H11E 118.6 . . ?
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 118(7) . . ?
C126 C121 N12 122(7) . . ?
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 . . ?
O12 C124 C125 113(5) . . ?
O12 C124 C123 127(5) . . ?
C125 C124 C123 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H12C 120.0 . . ?
C124 C125 H12C 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H12D 120.0 . . ?
C121 C126 H12D 120.0 . . ?
C124 O12 C127 112(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 120(10) . . ?
C141 C142 C143 120.0 . . ?
C141 C142 H14A 120.0 . . ?
C143 C142 H14A 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H14B 120.0 . . ?
C142 C143 H14B 120.0 . . ?
O14 C144 C143 106(10) . . ?
O14 C144 C145 134(10) . . ?
C143 C144 C145 120.0 . . ?
C144 C145 C146 120.0 . . ?
C144 C145 H14C 120.0 . . ?
C146 C145 H14C 120.0 . . ?
C145 C146 C141 120.00(6) . . ?
C145 C146 H14D 120.0 . . ?
C141 C146 H14D 120.0 . . ?
C144 O14 C147 112(5) . . ?
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 121(2) . . ?
C106 C101 N10 119(2) . . ?
C101 C102 C103 120.0 . . ?
C101 C102 H10B 120.0 . . ?
C103 C102 H10B 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H10C 120.0 . . ?
C104 C103 H10C 120.0 . . ?
O10 C104 C105 138(3) . . ?
O10 C104 C103 102(3) . . ?
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 117(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 118.8(16) . . ?
C136 C131 N10 121.2(16) . . ?
C133 C132 C131 120.0 . . ?
C133 C132 H13A 120.0 . . ?
C131 C132 H13A 120.0 . . ?
C132 C133 C134 120.0 . . ?
C132 C133 H13B 120.0 . . ?
C134 C133 H13B 120.0 . . ?
O13 C134 C133 124.9(19) . . ?
O13 C134 C135 115.1(19) . . ?
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 120(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 115.8(14) . . ?
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 115(3) . . ?
O21B C17B H17D 109.5 . . ?
O21B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
O21B C17B H17F 109.4 . . ?
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 1.934(8) . ?
Mo1 Mo2 2.1508(15) . ?
Mo1 N3 2.165(10) . ?
Mo1 N5 2.171(10) . ?
Mo1 N1 2.190(9) . ?
Mo2 O1 1.926(8) 2_655 ?
Mo2 N6 2.152(9) . ?
Mo2 N4 2.160(11) . ?
Mo2 N2 2.169(9) . ?
Mo3 O2 1.906(8) 2_666 ?
Mo3 Mo4 2.1511(16) . ?
Mo3 N11 2.169(10) . ?
Mo3 N7 2.170(9) . ?
Mo3 N9 2.184(10) . ?
Mo4 O2 1.939(8) . ?
Mo4 N12 2.149(10) . ?
Mo4 N8 2.174(10) . ?
Mo4 N10 2.194(10) . ?
N1 C10 1.327(14) . ?
N1 C11 1.443(11) . ?
N2 C10 1.301(14) . ?
N2 C21 1.431(14) . ?
N3 C30 1.328(15) . ?
N3 C31 1.420(15) . ?
N4 C30 1.312(15) . ?
N4 C41 1.449(16) . ?
N5 C50 1.340(15) . ?
N5 C51 1.418(15) . ?
N6 C50 1.318(14) . ?
N6 C61 1.425(15) . ?
N7 C70 1.318(15) . ?
N7 C71 1.404(15) . ?
N8 C70 1.325(14) . ?
N8 C81 1.418(16) . ?
N9 C90 1.315(16) . ?
N9 C91 1.445(16) . ?
N10 C90 1.317(15) . ?
N10 C131 1.427(14) . ?
N10 C101 1.431(16) . ?
N11 C110 1.361(14) . ?
N11 C111 1.399(16) . ?
N12 C110 1.284(14) . ?
N12 C121 1.418(14) . ?
N12 C141 1.43(2) . ?
O22 C27 1.33(3) . ?
O22 C24 1.388(18) . ?
O3 C37 1.370(17) . ?
O3 C34 1.414(16) . ?
O4 C44 1.413(18) . ?
O4 C47 1.445(19) . ?
O5 C54 1.385(18) . ?
O5 C57 1.46(3) . ?
O6 C67 1.31(2) . ?
O6 C64 1.417(19) . ?
O7 C74 1.392(16) . ?
O7 C77 1.448(19) . ?
O8 C84 1.391(19) . ?
O8 C87 1.40(2) . ?
O9 C97 1.369(17) . ?
O9 C94 1.381(19) . ?
O11 C114 1.351(18) . ?
O11 C117 1.41(2) . ?
O1 Mo2 1.926(8) 2_655 ?
O2 Mo3 1.906(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 1.386(8) . ?
C14 O21B 1.39(2) . ?
C14 C15 1.3900 . ?
C15 C16 1.3900 . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.347(17) . ?
C21 C26 1.362(18) . ?
C22 C23 1.357(19) . ?
C22 H22B 0.9400 . ?
C23 C24 1.34(2) . ?
C23 H23A 0.9400 . ?
C24 C25 1.34(2) . ?
C25 C26 1.389(18) . ?
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 1.352(17) . ?
C31 C32 1.405(18) . ?
C32 C33 1.378(18) . ?
C32 H32A 0.9400 . ?
C33 C34 1.372(19) . ?
C33 H33A 0.9400 . ?
C34 C35 1.34(2) . ?
C35 C36 1.385(17) . ?
C35 H35A 0.9400 . ?
C36 H36A 0.9400 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C41 C46 1.369(17) . ?
C41 C42 1.379(19) . ?
C42 C43 1.404(19) . ?
C42 H42A 0.9400 . ?
C43 C44 1.37(2) . ?
C43 H43A 0.9400 . ?
C44 C45 1.36(2) . ?
C45 C46 1.391(18) . ?
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 1.375(19) . ?
C51 C52 1.427(19) . ?
C52 C53 1.41(2) . ?
C52 H52A 0.9400 . ?
C53 C54 1.35(2) . ?
C53 H53A 0.9400 . ?
C54 C55 1.39(2) . ?
C55 C56 1.372(19) . ?
C55 H55A 0.9400 . ?
C56 H56A 0.9400 . ?
C57 H57A 0.9700 . ?
C57 H57B 0.9700 . ?
C57 H57C 0.9700 . ?
C61 C66 1.344(18) . ?
C61 C62 1.372(17) . ?
C62 C63 1.441(19) . ?
C62 H62A 0.9400 . ?
C63 C64 1.39(2) . ?
C63 H63A 0.9400 . ?
C64 C65 1.31(2) . ?
C65 C66 1.37(2) . ?
C65 H65A 0.9400 . ?
C66 H66A 0.9400 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C70 H70A 0.9400 . ?
C71 C76 1.384(19) . ?
C71 C72 1.389(18) . ?
C72 C73 1.385(19) . ?
C72 H72A 0.9400 . ?
C73 C74 1.37(2) . ?
C73 H73A 0.9400 . ?
C74 C75 1.40(2) . ?
C75 C76 1.373(18) . ?
C75 H75A 0.9400 . ?
C76 H76A 0.9400 . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 H77C 0.9700 . ?
C81 C86 1.365(18) . ?
C81 C82 1.397(18) . ?
C82 C83 1.388(19) . ?
C82 H82A 0.9400 . ?
C83 C84 1.35(2) . ?
C83 H83A 0.9400 . ?
C84 C85 1.39(2) . ?
C85 C86 1.416(19) . ?
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 1.335(18) . ?
C91 C96 1.360(19) . ?
C92 C93 1.399(19) . ?
C92 H92A 0.9400 . ?
C93 C94 1.34(2) . ?
C93 H93A 0.9400 . ?
C94 C95 1.35(2) . ?
C95 C96 1.40(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 1.371(18) . ?
C111 C112 1.405(18) . ?
C112 C113 1.412(18) . ?
C112 H11B 0.9400 . ?
C113 C114 1.37(2) . ?
C113 H11C 0.9400 . ?
C114 C115 1.37(2) . ?
C115 C116 1.370(18) . ?
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 O12 1.38(3) . ?
C124 C125 1.3900 . ?
C125 C126 1.3900 . ?
C125 H12C 0.9400 . ?
C126 H12D 0.9400 . ?
O12 C127 1.50(5) . ?
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 O14 1.39(3) . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C145 H14C 0.9400 . ?
C146 H14D 0.9400 . ?
O14 C147 1.50(5) . ?
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 1.37(2) . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C105 H10D 0.9400 . ?
C106 H10E 0.9400 . ?
O10 C107 1.30(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 1.366(18) . ?
C134 C135 1.3900 . ?
C135 C136 1.3900 . ?
C135 H13C 0.9400 . ?
C136 H13D 0.9400 . ?
O13 C137 1.30(3) . ?
C137 H13E 0.9700 . ?
C137 H13F 0.9700 . ?
C137 H13G 0.9700 . ?
O21 C17 1.421(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
