#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:57:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283393 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/23/7062308.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_7062308
loop_
_publ_author_name
'Maurya, Mannar R.'
'Singh, Devesh'
'Avecilla, Fernando'
'Sharma, Akhilesh'
'Gupta, Puneet'
_publ_section_title
;
 Trinuclear dioxidomolybdenum(vi) complexes derived from
 benzene-1,3,5-tricarbohydrazide and study of the catalytic activity
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6114
_journal_page_last               6134
_journal_paper_doi               10.1039/D2NJ05936C
_journal_volume                  47
_journal_year                    2023
_chemical_formula_moiety         'C55 H62 Mo3 N12 O15 S'
_chemical_formula_sum            'C55 H62 Mo3 N12 O15 S'
_chemical_formula_weight         1451.037
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-11-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                101.405
_cell_angle_beta                 92.74
_cell_angle_gamma                96.302
_cell_formula_units_Z            2
_cell_length_a                   14.1056
_cell_length_b                   14.2433
_cell_length_c                   16.2004
_cell_measurement_reflns_used    8809
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.507
_cell_measurement_theta_min      2.467
_cell_volume                     3163.196
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.9896
_diffrn_measured_fraction_theta_max 0.9752
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_unetI/netI     0.1039
_diffrn_reflns_Laue_measured_fraction_full 0.9896
_diffrn_reflns_Laue_measured_fraction_max 0.9752
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40573
_diffrn_reflns_point_group_measured_fraction_full 0.9896
_diffrn_reflns_point_group_measured_fraction_max 0.9752
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.46
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.691
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1466.559
_refine_diff_density_max         3.0407
_refine_diff_density_min         -2.0101
_refine_diff_density_rms         0.2673
_refine_ls_d_res_high            0.7449
_refine_ls_d_res_low             13.9846
_refine_ls_goodness_of_fit_ref   1.0506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    105
_refine_ls_number_parameters     821
_refine_ls_number_reflns         15625
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.0486
_refine_ls_R_factor_all          0.1529
_refine_ls_R_factor_gt           0.1075
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1599P)²+13.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2902
_refine_ls_wR_factor_ref         0.3236
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              18
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -19
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                9701
_reflns_number_total             15625
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj05936c2.cif
_cod_data_source_block           compound4a
_cod_depositor_comments
'Adding full bibliography for 7062307--7062310.cif.'
_cod_original_cell_volume        3163.1964
_cod_database_code               7062308
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 S1A-O1D \\sim S1B-O1D
 with sigma of 0.02
 S1A-C1A \\sim S1B-C1B \\sim S1A-C2A \\sim S1B-C2B
 with sigma of 0.02
3. Rigid bond restraints
 S1A, S1B, C1A, C1B, C2A, C2B, O1D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
S1A \\sim S1B \\sim C1A \\sim C1B \\sim C2A \\sim C2B \\sim O1D: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Others
 Sof(S1B)=Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=Sof(H1Bc)=Sof(C2B)=Sof(H2Ba)=Sof(H2Bb)=
 Sof(H2Bc)=1-FVAR(1)
 Sof(S1A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=Sof(H1Ac)=Sof(C2A)=Sof(H2Aa)=Sof(H2Ab)=
 Sof(H2Ac)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b), C10(H10a,H10b), C24(H24a,H24b), C25(H25a,H25b), C39(H39a,H39b),
 C40(H40a,H40b)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C47(H47), C48(H48), C49(H49),
  C50(H50), C51(H51)
6.c Idealised Me refined as rotating group:
 C1A(H1Aa,H1Ab,H1Ac), C2A(H2Aa,H2Ab,H2Ac), C1B(H1Ba,H1Bb,H1Bc), C2B(H2Ba,H2Bb,
 H2Bc), C1M(H1Ma,H1Mb,H1Mc), C2M(H2Ma,H2Mb,H2Mc), C11(H11a,H11b,H11c), C15(H15a,
 H15b,H15c), C26(H26a,H26b,H26c), C30(H30a,H30b,H30c), C41(H41a,H41b,H41c),
 C45(H45a,H45b,H45c)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
O1 O 0.3749(6) -0.0089(5) 0.7814(5) 0.070(2) Uani 1.000000 . . .
N1 N 0.5763(6) -0.1041(5) 0.6711(5) 0.0514(18) Uani 1.000000 . . .
C1 C 0.6532(7) 0.0449(6) 0.6449(6) 0.0457(19) Uani 1.000000 . . .
Mo1 Mo 0.47352(6) -0.02927(4) 0.83260(5) 0.0411(2) Uani 1.000000 . . .
O1D O 0.9117(5) 0.4709(5) 0.6843(6) 0.076(2) Uani 1.000000 D U .
S1A S 1.0080(6) 0.4591(6) 0.6471(10) 0.116(4) Uani 0.388(9) D U 1
C1A C 1.057(2) 0.424(3) 0.745(2) 0.127(9) Uani 0.388(9) D U 1
H1Aa H 1.06(3) 0.478(9) 0.791(6) 0.190(14) Uiso 0.388(9) GR . 1
H1Ab H 1.015(15) 0.372(19) 0.757(15) 0.190(14) Uiso 0.388(9) GR . 1
H1Ac H 1.119(12) 0.40(3) 0.736(9) 0.190(14) Uiso 0.388(9) GR . 1
C2A C 0.987(4) 0.340(3) 0.574(4) 0.139(13) Uani 0.388(9) D U 1
H2Aa H 0.95(3) 0.297(9) 0.599(12) 0.208(19) Uiso 0.388(9) GR . 1
H2Ab H 0.96(3) 0.347(6) 0.522(10) 0.208(19) Uiso 0.388(9) GR . 1
H2Ac H 1.047(5) 0.315(15) 0.56(2) 0.208(19) Uiso 0.388(9) GR . 1
S1B S 0.9712(4) 0.3895(3) 0.6817(4) 0.0720(17) Uani 0.612(9) D U 2
C1B C 1.0877(15) 0.452(2) 0.722(2) 0.129(9) Uani 0.612(9) D U 2
H1Ba H 1.1360(19) 0.412(8) 0.703(13) 0.193(13) Uiso 0.612(9) GR . 2
H1Bb H 1.098(7) 0.511(9) 0.702(13) 0.193(13) Uiso 0.612(9) GR . 2
H1Bc H 1.091(6) 0.467(16) 0.783(2) 0.193(13) Uiso 0.612(9) GR . 2
C2B C 1.024(2) 0.367(2) 0.5818(15) 0.100(7) Uani 0.612(9) D U 2
H2Ba H 0.982(7) 0.381(14) 0.539(3) 0.150(10) Uiso 0.612(9) GR . 2
H2Bb H 1.084(7) 0.406(11) 0.586(4) 0.150(10) Uiso 0.612(9) GR . 2
H2Bc H 1.034(13) 0.300(4) 0.567(6) 0.150(10) Uiso 0.612(9) GR . 2
C1M C 0.6718(13) -0.0243(12) 0.9532(9) 0.115(6) Uani 1.000000 . . .
H1Ma H 0.731(4) -0.001(8) 0.9325(10) 0.173(9) Uiso 1.000000 GR . .
H1Mb H 0.644(4) 0.029(6) 0.984(5) 0.173(9) Uiso 1.000000 GR . .
H1Mc H 0.684(8) -0.067(3) 0.990(4) 0.173(9) Uiso 1.000000 GR . .
O1M O 0.6098(5) -0.0725(4) 0.8863(5) 0.0563(17) Uani 1.000000 . . .
H1M H 0.611(9) -0.127(9) 0.842(8) 0.084(3) Uiso 1.000000 R . .
O2 O 0.4847(5) 0.0576(4) 0.9226(4) 0.0582(17) Uani 1.000000 . . .
N2 N 0.5145(6) -0.1412(5) 0.7242(5) 0.0490(18) Uani 1.000000 . . .
O2M O 0.6628(7) -0.1543(6) 0.2759(7) 0.085(3) Uani 1.000000 . . .
H2M H 0.670(13) -0.120(13) 0.246(11) 0.127(4) Uiso 1.000000 R . .
C2M C 0.5797(12) -0.1773(13) 0.3156(15) 0.139(8) Uani 1.000000 . . .
H2Ma H 0.5245(12) -0.173(12) 0.280(5) 0.208(12) Uiso 1.000000 GR . .
H2Mb H 0.578(6) -0.242(5) 0.326(10) 0.208(12) Uiso 1.000000 GR . .
H2Mc H 0.580(6) -0.133(7) 0.368(5) 0.208(12) Uiso 1.000000 GR . .
Mo2 Mo 0.81711(7) -0.16900(5) 0.32387(6) 0.0522(2) Uani 1.000000 . . .
C2 C 0.6671(6) 0.1435(6) 0.6665(6) 0.0454(19) Uani 1.000000 . . .
H2 H 0.6436(6) 0.1750(6) 0.7158(6) 0.054(2) Uiso 1.000000 R . .
N3 N 0.3122(7) -0.3804(5) 0.8031(5) 0.060(2) Uani 1.000000 . . .
Mo3 Mo 0.78410(7) 0.49162(5) 0.60022(5) 0.0517(2) Uani 1.000000 . . .
O3 O 0.5682(5) 0.0363(4) 0.7685(4) 0.0466(14) Uani 1.000000 . . .
C3 C 0.7161(7) 0.1972(5) 0.6156(5) 0.0436(18) Uani 1.000000 . . .
N4 N 0.3282(6) -0.2925(5) 0.8593(5) 0.0487(17) Uani 1.000000 . . .
C4 C 0.7513(7) 0.1515(6) 0.5406(6) 0.050(2) Uani 1.000000 . . .
H4 H 0.7837(7) 0.1873(6) 0.5061(6) 0.060(2) Uiso 1.000000 R . .
O4 O 0.4172(5) -0.1426(4) 0.8727(4) 0.0482(14) Uani 1.000000 . . .
N5 N 0.7969(6) 0.0473(5) 0.3804(5) 0.0532(19) Uani 1.000000 . . .
O5 O 0.9318(6) -0.1631(6) 0.3539(6) 0.081(2) Uani 1.000000 . . .
C5 C 0.7364(7) 0.0496(6) 0.5186(6) 0.0458(19) Uani 1.000000 . . .
O6 O 0.7666(6) -0.2799(4) 0.3341(5) 0.070(2) Uani 1.000000 . . .
N6 N 0.8213(6) -0.0142(5) 0.3088(5) 0.0497(18) Uani 1.000000 . . .
C6 C 0.6893(7) -0.0017(6) 0.5714(5) 0.0449(19) Uani 1.000000 . . .
H6 H 0.6816(7) -0.0687(6) 0.5577(5) 0.054(2) Uiso 1.000000 R . .
O7 O 0.7713(6) -0.0939(4) 0.4284(4) 0.0609(19) Uani 1.000000 . . .
N7 N 0.8849(7) -0.0926(6) 0.0291(6) 0.066(2) Uani 1.000000 . . .
C7 C 0.5990(7) -0.0116(5) 0.6970(6) 0.0452(19) Uani 1.000000 . . .
C8 C 0.4856(8) -0.2345(6) 0.6992(6) 0.052(2) Uani 1.000000 . . .
O8 O 0.8279(7) -0.1947(4) 0.2007(5) 0.083(3) Uani 1.000000 . . .
N8 N 0.8651(6) -0.1690(5) 0.0674(5) 0.0554(19) Uani 1.000000 . . .
C9 C 0.5253(8) -0.2928(7) 0.6214(6) 0.056(2) Uani 1.000000 . . .
H9a H 0.5920(8) -0.2689(7) 0.6190(6) 0.067(3) Uiso 1.000000 R . .
H9b H 0.5217(8) -0.3599(7) 0.6259(6) 0.067(3) Uiso 1.000000 R . .
N9 N 0.6981(6) 0.3491(4) 0.7074(5) 0.0470(17) Uani 1.000000 . . .
O9 O 0.8633(8) 0.5000(6) 0.5252(6) 0.095(3) Uani 1.000000 . . .
C10 C 0.4708(10) -0.2854(9) 0.5429(8) 0.077(3) Uani 1.000000 . . .
H10a H 0.4047(10) -0.3122(9) 0.5437(8) 0.093(4) Uiso 1.000000 R . .
H10b H 0.4721(10) -0.2181(9) 0.5392(8) 0.093(4) Uiso 1.000000 R . .
N10 N 0.7123(5) 0.4477(4) 0.7123(4) 0.0416(15) Uani 1.000000 . . .
O10 O 0.6765(7) 0.5082(6) 0.5571(5) 0.083(3) Uani 1.000000 . . .
C11 C 0.5158(13) -0.3412(12) 0.4651(8) 0.107(5) Uani 1.000000 . . .
H11a H 0.500(8) -0.316(6) 0.4164(18) 0.160(8) Uiso 1.000000 GR . .
H11b H 0.5840(15) -0.334(8) 0.476(3) 0.160(8) Uiso 1.000000 GR . .
H11c H 0.491(7) -0.4083(19) 0.455(5) 0.160(8) Uiso 1.000000 GR . .
N11 N 0.6922(6) 0.7676(5) 0.8298(5) 0.0512(18) Uani 1.000000 . . .
O11 O 0.7686(6) 0.3488(4) 0.5801(4) 0.0587(18) Uani 1.000000 . . .
C12 C 0.3913(7) -0.2312(5) 0.8287(5) 0.045(2) Uani 1.000000 . . .
N12 N 0.7499(5) 0.7484(5) 0.7618(5) 0.0464(17) Uani 1.000000 . . .
O12 O 0.8085(5) 0.6198(4) 0.6777(4) 0.0521(15) Uani 1.000000 . . .
C13 C 0.4176(7) -0.2769(6) 0.7509(6) 0.052(2) Uani 1.000000 . . .
C14 C 0.3642(9) -0.3697(6) 0.7375(6) 0.062(3) Uani 1.000000 . . .
C15 C 0.3561(11) -0.4541(8) 0.6637(8) 0.090(5) Uani 1.000000 . . .
H15a H 0.4183(16) -0.474(5) 0.654(4) 0.135(7) Uiso 1.000000 GR . .
H15b H 0.315(6) -0.507(3) 0.676(3) 0.135(7) Uiso 1.000000 GR . .
H15c H 0.330(7) -0.436(2) 0.6143(17) 0.135(7) Uiso 1.000000 GR . .
C16 C 0.2853(7) -0.2800(6) 0.9378(6) 0.047(2) Uani 1.000000 . . .
C17 C 0.1902(8) -0.3202(7) 0.9412(7) 0.061(3) Uani 1.000000 . . .
H17 H 0.1559(8) -0.3555(7) 0.8924(7) 0.073(3) Uiso 1.000000 R . .
C18 C 0.1479(9) -0.3072(9) 1.0173(9) 0.075(3) Uani 1.000000 . . .
H18 H 0.0848(9) -0.3335(9) 1.0186(9) 0.090(4) Uiso 1.000000 R . .
C19 C 0.1960(12) -0.2568(9) 1.0903(9) 0.088(4) Uani 1.000000 . . .
H19 H 0.1680(12) -0.2503(9) 1.1417(9) 0.106(5) Uiso 1.000000 R . .
C20 C 0.2916(11) -0.2145(9) 1.0844(8) 0.083(4) Uani 1.000000 . . .
H20 H 0.3249(11) -0.1759(9) 1.1323(8) 0.100(5) Uiso 1.000000 R . .
C21 C 0.3357(9) -0.2294(8) 1.0094(7) 0.069(3) Uani 1.000000 . . .
H21 H 0.3994(9) -0.2051(8) 1.0079(7) 0.082(4) Uiso 1.000000 R . .
C22 C 0.7722(7) 0.0004(5) 0.4385(6) 0.047(2) Uani 1.000000 . . .
C23 C 0.8359(6) 0.0255(6) 0.2436(6) 0.0457(19) Uani 1.000000 . . .
C24 C 0.8290(8) 0.1323(6) 0.2507(7) 0.055(2) Uani 1.000000 . . .
H24a H 0.8144(8) 0.1447(6) 0.1950(7) 0.066(3) Uiso 1.000000 R . .
H24b H 0.7771(8) 0.1505(6) 0.2854(7) 0.066(3) Uiso 1.000000 R . .
C25 C 0.9208(8) 0.1928(8) 0.2889(10) 0.081(4) Uani 1.000000 . . .
H25a H 0.9396(8) 0.1748(8) 0.3415(10) 0.097(5) Uiso 1.000000 R . .
H25b H 0.9711(8) 0.1804(8) 0.2508(10) 0.097(5) Uiso 1.000000 R . .
C26 C 0.9097(13) 0.2987(8) 0.3056(13) 0.126(7) Uani 1.000000 . . .
H26a H 0.916(11) 0.322(3) 0.254(3) 0.190(10) Uiso 1.000000 GR . .
H26b H 0.848(4) 0.3080(13) 0.326(9) 0.190(10) Uiso 1.000000 GR . .
H26c H 0.958(7) 0.3333(16) 0.347(7) 0.190(10) Uiso 1.000000 GR . .
C27 C 0.8497(8) -0.1336(6) 0.1506(6) 0.056(2) Uani 1.000000 . . .
C28 C 0.8529(7) -0.0351(6) 0.1662(6) 0.048(2) Uani 1.000000 . . .
C29 C 0.8773(7) -0.0154(6) 0.0847(7) 0.055(2) Uani 1.000000 . . .
C30 C 0.8935(12) 0.0806(8) 0.0586(8) 0.090(4) Uani 1.000000 . . .
H30a H 0.911(8) 0.0709(11) 0.001(2) 0.135(7) Uiso 1.000000 GR . .
H30b H 0.836(2) 0.111(4) 0.063(6) 0.135(7) Uiso 1.000000 GR . .
H30c H 0.944(5) 0.121(3) 0.095(4) 0.135(7) Uiso 1.000000 GR . .
C31 C 0.8656(9) -0.2654(7) 0.0218(7) 0.068(3) Uani 1.000000 . . .
C32 C 0.8303(12) -0.3439(8) 0.0507(8) 0.090(4) Uani 1.000000 . . .
H32 H 0.8038(12) -0.3356(8) 0.1027(8) 0.107(5) Uiso 1.000000 R . .
C33 C 0.8328(14) -0.4359(9) 0.0051(9) 0.104(5) Uani 1.000000 . . .
H33 H 0.8072(14) -0.4888(9) 0.0261(9) 0.125(6) Uiso 1.000000 R . .
C34 C 0.8726(12) -0.4497(9) -0.0705(10) 0.100(5) Uani 1.000000 . . .
H34 H 0.8786(12) -0.5121(9) -0.0985(10) 0.120(6) Uiso 1.000000 R . .
C35 C 0.9041(10) -0.3737(10) -0.1064(10) 0.088(4) Uani 1.000000 . . .
H35 H 0.9264(10) -0.3833(10) -0.1602(10) 0.105(5) Uiso 1.000000 R . .
C36 C 0.9013(8) -0.2798(8) -0.0582(7) 0.065(3) Uani 1.000000 . . .
H36 H 0.9236(8) -0.2266(8) -0.0802(7) 0.078(3) Uiso 1.000000 R . .
C37 C 0.7277(6) 0.3046(5) 0.6382(5) 0.0423(18) Uani 1.000000 . . .
C38 C 0.6769(6) 0.5016(5) 0.7773(5) 0.0405(17) Uani 1.000000 . . .
C39 C 0.6231(8) 0.4585(6) 0.8398(7) 0.057(2) Uani 1.000000 . . .
H39a H 0.6491(8) 0.4003(6) 0.8473(7) 0.068(3) Uiso 1.000000 R . .
H39b H 0.6305(8) 0.5035(6) 0.8937(7) 0.068(3) Uiso 1.000000 R . .
C40 C 0.5174(9) 0.4342(11) 0.8112(10) 0.093(4) Uani 1.000000 . . .
H40a H 0.4927(9) 0.4918(11) 0.7999(10) 0.112(5) Uiso 1.000000 R . .
H40b H 0.5101(9) 0.3864(11) 0.7589(10) 0.112(5) Uiso 1.000000 R . .
C41 C 0.4572(18) 0.3948(19) 0.8780(19) 0.204(13) Uani 1.000000 . . .
H41a H 0.391(2) 0.396(18) 0.864(10) 0.305(19) Uiso 1.000000 GR . .
H41b H 0.469(15) 0.330(7) 0.878(12) 0.305(19) Uiso 1.000000 GR . .
H41c H 0.475(14) 0.434(11) 0.933(3) 0.305(19) Uiso 1.000000 GR . .
C42 C 0.7533(6) 0.6537(5) 0.7362(6) 0.0412(18) Uani 1.000000 . . .
C43 C 0.6915(6) 0.6059(5) 0.7841(5) 0.0400(17) Uani 1.000000 . . .
C44 C 0.6562(7) 0.6808(6) 0.8427(6) 0.049(2) Uani 1.000000 . . .
C45 C 0.5901(9) 0.6805(7) 0.9114(7) 0.067(3) Uani 1.000000 . . .
H45a H 0.614(3) 0.645(5) 0.951(3) 0.101(4) Uiso 1.000000 GR . .
H45b H 0.586(5) 0.7456(8) 0.940(3) 0.101(4) Uiso 1.000000 GR . .
H45c H 0.5277(17) 0.651(5) 0.8878(10) 0.101(4) Uiso 1.000000 GR . .
C46 C 0.8064(7) 0.8256(6) 0.7355(7) 0.054(2) Uani 1.000000 . . .
C47 C 0.8410(8) 0.9080(7) 0.7967(9) 0.068(3) Uani 1.000000 . . .
H47 H 0.8313(8) 0.9108(7) 0.8535(9) 0.082(4) Uiso 1.000000 R . .
C48 C 0.8899(10) 0.9848(8) 0.7700(11) 0.085(4) Uani 1.000000 . . .
H48 H 0.9123(10) 1.0412(8) 0.8088(11) 0.101(5) Uiso 1.000000 R . .
C49 C 0.9053(9) 0.9774(9) 0.6857(13) 0.101(6) Uani 1.000000 . . .
H49 H 0.9388(9) 1.0295(9) 0.6687(13) 0.121(7) Uiso 1.000000 R . .
C50 C 0.8731(9) 0.8961(10) 0.6261(11) 0.087(4) Uani 1.000000 . . .
H50 H 0.8863(9) 0.8918(10) 0.5699(11) 0.104(5) Uiso 1.000000 R . .
C51 C 0.8206(7) 0.8209(8) 0.6518(8) 0.063(3) Uani 1.000000 . . .
H51 H 0.7947(7) 0.7666(8) 0.6120(8) 0.075(3) Uiso 1.000000 R . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Mo -1.68402 0.70339 3.70250 17.23560 12.88760 3.74290 0.27720 1.09580 11.00400
61.65840 4.38749980927
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
C7 N1 N2 111.0(7) . . ?
C6 C1 C2 119.4(8) . . ?
C7 C1 C2 120.8(8) . . ?
C7 C1 C6 119.9(7) . . ?
O1M Mo1 O1 172.2(3) . . ?
O2 Mo1 O1 103.5(4) . . ?
O2 Mo1 O1M 84.3(3) . . ?
N2 Mo1 O1 95.0(3) . . ?
N2 Mo1 O1M 77.2(3) . . ?
N2 Mo1 O2 159.9(3) . . ?
O3 Mo1 O1 97.4(3) . . ?
O3 Mo1 O1M 80.6(3) . . ?
O3 Mo1 O2 97.5(3) . . ?
O3 Mo1 N2 71.7(2) . . ?
O4 Mo1 O1 97.3(3) . . ?
O4 Mo1 O1M 81.6(3) . . ?
O4 Mo1 O2 101.8(3) . . ?
O4 Mo1 N2 83.6(2) . . ?
O4 Mo1 O3 152.2(2) . . ?
S1B O1D S1A 51.1(5) . . ?
Mo3 O1D S1A 119.6(8) . . ?
Mo3 O1D S1B 132.4(6) . . ?
C1A S1A O1D 91.3(13) . . ?
C2A S1A O1D 103.8(18) . . ?
C2A S1A C1A 101(3) . . ?
H1Aa C1A S1A 109.5 . . ?
H1Ab C1A S1A 109.5 . . ?
H1Ab C1A H1Aa 109.5 . . ?
H1Ac C1A S1A 109.5 . . ?
H1Ac C1A H1Aa 109.5 . . ?
H1Ac C1A H1Ab 109.5 . . ?
H2Aa C2A S1A 109.5 . . ?
H2Ab C2A S1A 109.5 . . ?
H2Ab C2A H2Aa 109.5 . . ?
H2Ac C2A S1A 109.5 . . ?
H2Ac C2A H2Aa 109.5 . . ?
H2Ac C2A H2Ab 109.5 . . ?
C1B S1B O1D 102.3(12) . . ?
C2B S1B O1D 109.2(9) . . ?
C2B S1B C1B 85.0(16) . . ?
H1Ba C1B S1B 109.5 . . ?
H1Bb C1B S1B 109.5 . . ?
H1Bb C1B H1Ba 109.5 . . ?
H1Bc C1B S1B 109.5 . . ?
H1Bc C1B H1Ba 109.5 . . ?
H1Bc C1B H1Bb 109.5 . . ?
H2Ba C2B S1B 109.5 . . ?
H2Bb C2B S1B 109.5 . . ?
H2Bb C2B H2Ba 109.5 . . ?
H2Bc C2B S1B 109.5 . . ?
H2Bc C2B H2Ba 109.5 . . ?
H2Bc C2B H2Bb 109.5 . . ?
H1Mb C1M H1Ma 109.5 . . ?
H1Mc C1M H1Ma 109.5 . . ?
H1Mc C1M H1Mb 109.5 . . ?
O1M C1M H1Ma 109.5 . . ?
O1M C1M H1Mb 109.5 . . ?
O1M C1M H1Mc 109.5 . . ?
C1M O1M Mo1 129.7(8) . . ?
H1M O1M Mo1 94(7) . . ?
H1M O1M C1M 135(7) . . ?
Mo1 N2 N1 114.3(5) . . ?
C8 N2 N1 113.9(7) . . ?
C8 N2 Mo1 131.6(7) . . ?
C2M O2M H2M 128(14) . . ?
Mo2 O2M H2M 104(14) . . ?
Mo2 O2M C2M 125.2(10) . . ?
H2Ma C2M O2M 109.5 . . ?
H2Mb C2M O2M 109.5 . . ?
H2Mb C2M H2Ma 109.5 . . ?
H2Mc C2M O2M 109.5 . . ?
H2Mc C2M H2Ma 109.5 . . ?
H2Mc C2M H2Mb 109.5 . . ?
O5 Mo2 O2M 171.0(3) . . ?
O6 Mo2 O2M 83.1(3) . . ?
O6 Mo2 O5 105.8(4) . . ?
N6 Mo2 O2M 74.8(3) . . ?
N6 Mo2 O5 96.4(3) . . ?
N6 Mo2 O6 156.9(4) . . ?
O7 Mo2 O2M 79.6(4) . . ?
O7 Mo2 O5 99.8(4) . . ?
O7 Mo2 O6 97.1(3) . . ?
O7 Mo2 N6 72.5(3) . . ?
O8 Mo2 O2M 79.0(4) . . ?
O8 Mo2 O5 98.3(4) . . ?
O8 Mo2 O6 99.3(3) . . ?
O8 Mo2 N6 83.4(3) . . ?
O8 Mo2 O7 151.1(3) . . ?
H2 C2 C1 119.7(5) . . ?
C3 C2 C1 120.6(8) . . ?
C3 C2 H2 119.7(5) . . ?
C14 N3 N4 105.6(7) . . ?
O9 Mo3 O1D 86.2(4) . . ?
N10 Mo3 O1D 77.7(3) . . ?
N10 Mo3 O9 161.1(4) . . ?
O10 Mo3 O1D 167.6(4) . . ?
O10 Mo3 O9 106.2(5) . . ?
O10 Mo3 N10 90.4(4) . . ?
O11 Mo3 O1D 80.7(3) . . ?
O11 Mo3 O9 95.4(3) . . ?
O11 Mo3 N10 72.5(2) . . ?
O11 Mo3 O10 99.4(3) . . ?
O12 Mo3 O1D 78.6(3) . . ?
O12 Mo3 O9 103.5(4) . . ?
O12 Mo3 N10 83.1(2) . . ?
O12 Mo3 O10 96.4(3) . . ?
O12 Mo3 O11 150.8(3) . . ?
C7 O3 Mo1 120.9(5) . . ?
C4 C3 C2 120.7(7) . . ?
C37 C3 C2 120.1(7) . . ?
C37 C3 C4 119.1(7) . . ?
C12 N4 N3 109.7(7) . . ?
C16 N4 N3 120.1(7) . . ?
C16 N4 C12 130.1(7) . . ?
H4 C4 C3 120.9(5) . . ?
C5 C4 C3 118.2(8) . . ?
C5 C4 H4 120.9(5) . . ?
C12 O4 Mo1 128.3(6) . . ?
C22 N5 N6 111.5(7) . . ?
C6 C5 C4 119.7(8) . . ?
C22 C5 C4 118.7(8) . . ?
C22 C5 C6 121.6(7) . . ?
N5 N6 Mo2 113.1(5) . . ?
C23 N6 Mo2 131.5(6) . . ?
C23 N6 N5 115.2(7) . . ?
C5 C6 C1 121.3(7) . . ?
H6 C6 C1 119.3(5) . . ?
H6 C6 C5 119.3(5) . . ?
C22 O7 Mo2 120.1(6) . . ?
C29 N7 N8 106.9(8) . . ?
C1 C7 N1 120.4(8) . . ?
O3 C7 N1 121.8(8) . . ?
O3 C7 C1 117.7(7) . . ?
C9 C8 N2 120.1(9) . . ?
C13 C8 N2 116.4(8) . . ?
C13 C8 C9 123.5(7) . . ?
C27 O8 Mo2 129.6(6) . . ?
C27 N8 N7 108.3(7) . . ?
C31 N8 N7 120.7(9) . . ?
C31 N8 C27 131.0(9) . . ?
H9a C9 C8 109.4(5) . . ?
H9b C9 C8 109.4(5) . . ?
H9b C9 H9a 108.0 . . ?
C10 C9 C8 111.0(9) . . ?
C10 C9 H9a 109.4(7) . . ?
C10 C9 H9b 109.4(6) . . ?
C37 N9 N10 110.2(7) . . ?
H10a C10 C9 109.7(7) . . ?
H10b C10 C9 109.7(6) . . ?
H10b C10 H10a 108.2 . . ?
C11 C10 C9 109.7(11) . . ?
C11 C10 H10a 109.7(8) . . ?
C11 C10 H10b 109.7(8) . . ?
N9 N10 Mo3 113.9(5) . . ?
C38 N10 Mo3 129.8(5) . . ?
C38 N10 N9 116.1(7) . . ?
H11a C11 C10 109.5 . . ?
H11b C11 C10 109.5 . . ?
H11b C11 H11a 109.5 . . ?
H11c C11 C10 109.5 . . ?
H11c C11 H11a 109.5 . . ?
H11c C11 H11b 109.5 . . ?
C44 N11 N12 105.5(7) . . ?
C37 O11 Mo3 119.0(5) . . ?
O4 C12 N4 119.9(8) . . ?
C13 C12 N4 109.5(7) . . ?
C13 C12 O4 130.6(8) . . ?
C42 N12 N11 111.5(7) . . ?
C46 N12 N11 120.5(7) . . ?
C46 N12 C42 127.4(8) . . ?
C42 O12 Mo3 125.6(5) . . ?
C12 C13 C8 125.5(8) . . ?
C14 C13 C8 131.1(9) . . ?
C14 C13 C12 103.4(8) . . ?
C13 C14 N3 111.7(8) . . ?
C15 C14 N3 117.0(8) . . ?
C15 C14 C13 131.2(10) . . ?
H15a C15 C14 109.5 . . ?
H15b C15 C14 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C14 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C17 C16 N4 119.8(9) . . ?
C21 C16 N4 120.2(9) . . ?
C21 C16 C17 120.0(10) . . ?
H17 C17 C16 120.1(6) . . ?
C18 C17 C16 119.9(11) . . ?
C18 C17 H17 120.1(7) . . ?
H18 C18 C17 119.1(7) . . ?
C19 C18 C17 121.8(12) . . ?
C19 C18 H18 119.1(9) . . ?
H19 C19 C18 121.5(9) . . ?
C20 C19 C18 116.9(12) . . ?
C20 C19 H19 121.5(7) . . ?
H20 C20 C19 119.1(7) . . ?
C21 C20 C19 121.7(11) . . ?
C21 C20 H20 119.1(7) . . ?
C20 C21 C16 119.5(11) . . ?
H21 C21 C16 120.3(7) . . ?
H21 C21 C20 120.3(7) . . ?
C5 C22 N5 121.4(7) . . ?
O7 C22 N5 122.6(8) . . ?
O7 C22 C5 115.9(8) . . ?
C24 C23 N6 119.9(8) . . ?
C28 C23 N6 118.1(7) . . ?
C28 C23 C24 121.9(8) . . ?
H24a C24 C23 109.3(5) . . ?
H24b C24 C23 109.3(6) . . ?
H24b C24 H24a 108.0 . . ?
C25 C24 C23 111.5(8) . . ?
C25 C24 H24a 109.3(7) . . ?
C25 C24 H24b 109.3(7) . . ?
H25a C25 C24 109.4(7) . . ?
H25b C25 C24 109.4(7) . . ?
H25b C25 H25a 108.00739287(2) . . ?
C26 C25 C24 111.2(10) . . ?
C26 C25 H25a 109.4(10) . . ?
C26 C25 H25b 109.4(10) . . ?
H26a C26 C25 109.5 . . ?
H26b C26 C25 109.5 . . ?
H26b C26 H26a 109.5 . . ?
H26c C26 C25 109.5 . . ?
H26c C26 H26a 109.5 . . ?
H26c C26 H26b 109.5 . . ?
N8 C27 O8 119.4(8) . . ?
C28 C27 O8 129.6(9) . . ?
C28 C27 N8 110.8(9) . . ?
C27 C28 C23 126.5(9) . . ?
C29 C28 C23 132.7(8) . . ?
C29 C28 C27 100.8(8) . . ?
C28 C29 N7 113.2(8) . . ?
C30 C29 N7 118.2(10) . . ?
C30 C29 C28 128.6(9) . . ?
H30a C30 C29 109.5 . . ?
H30b C30 C29 109.5 . . ?
H30b C30 H30a 109.5 . . ?
H30c C30 C29 109.5 . . ?
H30c C30 H30a 109.5 . . ?
H30c C30 H30b 109.5 . . ?
C32 C31 N8 123.4(11) . . ?
C36 C31 N8 118.6(10) . . ?
C36 C31 C32 118.0(10) . . ?
H32 C32 C31 119.2(7) . . ?
C33 C32 C31 121.7(13) . . ?
C33 C32 H32 119.2(9) . . ?
H33 C33 C32 120.0(9) . . ?
C34 C33 C32 120.0(13) . . ?
C34 C33 H33 120.0(8) . . ?
H34 C34 C33 119.2(8) . . ?
C35 C34 C33 121.5(12) . . ?
C35 C34 H34 119.2(8) . . ?
H35 C35 C34 121.4(8) . . ?
C36 C35 C34 117.1(14) . . ?
C36 C35 H35 121.4(9) . . ?
C35 C36 C31 121.3(12) . . ?
H36 C36 C31 119.3(6) . . ?
H36 C36 C35 119.3(9) . . ?
N9 C37 C3 120.8(7) . . ?
O11 C37 C3 114.8(7) . . ?
O11 C37 N9 124.4(7) . . ?
C39 C38 N10 122.0(7) . . ?
C43 C38 N10 117.1(7) . . ?
C43 C38 C39 120.9(7) . . ?
H39a C39 C38 109.4(5) . . ?
H39b C39 C38 109.4(5) . . ?
H39b C39 H39a 108.0 . . ?
C40 C39 C38 111.2(10) . . ?
C40 C39 H39a 109.4(7) . . ?
C40 C39 H39b 109.4(6) . . ?
H40a C40 C39 109.1(7) . . ?
H40b C40 C39 109.1(6) . . ?
H40b C40 H40a 107.818124744(18) . . ?
C41 C40 C39 112.7(16) . . ?
C41 C40 H40a 109.1(12) . . ?
C41 C40 H40b 109.1(12) . . ?
H41a C41 C40 109.5 . . ?
H41b C41 C40 109.5 . . ?
H41b C41 H41a 109.5 . . ?
H41c C41 C40 109.5 . . ?
H41c C41 H41a 109.5 . . ?
H41c C41 H41b 109.5 . . ?
O12 C42 N12 122.0(7) . . ?
C43 C42 N12 107.5(7) . . ?
C43 C42 O12 130.6(7) . . ?
C42 C43 C38 124.7(7) . . ?
C44 C43 C38 129.8(8) . . ?
C44 C43 C42 105.3(7) . . ?
C43 C44 N11 110.1(8) . . ?
C45 C44 N11 116.6(8) . . ?
C45 C44 C43 133.4(8) . . ?
H45a C45 C44 109.5 . . ?
H45b C45 C44 109.5 . . ?
H45b C45 H45a 109.5 . . ?
H45c C45 C44 109.5 . . ?
H45c C45 H45a 109.5 . . ?
H45c C45 H45b 109.5 . . ?
C47 C46 N12 118.3(10) . . ?
C51 C46 N12 120.3(9) . . ?
C51 C46 C47 121.3(10) . . ?
H47 C47 C46 121.0(7) . . ?
C48 C47 C46 117.9(13) . . ?
C48 C47 H47 121.0(9) . . ?
H48 C48 C47 120.1(9) . . ?
C49 C48 C47 119.7(13) . . ?
C49 C48 H48 120.1(7) . . ?
H49 C49 C48 118.8(7) . . ?
C50 C49 C48 122.3(13) . . ?
C50 C49 H49 118.8(10) . . ?
H50 C50 C49 120.9(10) . . ?
C51 C50 C49 118.2(15) . . ?
C51 C50 H50 120.9(9) . . ?
C50 C51 C46 120.4(12) . . ?
H51 C51 C46 119.8(6) . . ?
H51 C51 C50 119.8(9) . . ?
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
O1 Mo1 1.668(8) . ?
N1 N2 1.389(11) . ?
N1 C7 1.300(10) . ?
C1 C2 1.369(11) . ?
C1 C6 1.392(12) . ?
C1 C7 1.463(12) . ?
Mo1 O1M 2.268(6) . ?
Mo1 O2 1.704(6) . ?
Mo1 N2 2.270(7) . ?
Mo1 O3 1.994(6) . ?
Mo1 O4 1.960(6) . ?
O1D S1A 1.524(11) . ?
O1D S1B 1.499(8) . ?
O1D Mo3 2.286(8) . ?
S1A C1A 1.88(2) . ?
S1A C2A 1.85(2) . ?
C1A H1Aa 0.9600 . ?
C1A H1Ab 0.9600 . ?
C1A H1Ac 0.9600 . ?
C2A H2Aa 0.9600 . ?
C2A H2Ab 0.9600 . ?
C2A H2Ac 0.9600 . ?
S1B C1B 1.808(19) . ?
S1B C2B 1.799(18) . ?
C1B H1Ba 0.9600 . ?
C1B H1Bb 0.9600 . ?
C1B H1Bc 0.9600 . ?
C2B H2Ba 0.9600 . ?
C2B H2Bb 0.9600 . ?
C2B H2Bc 0.9600 . ?
C1M H1Ma 0.9600 . ?
C1M H1Mb 0.9600 . ?
C1M H1Mc 0.9600 . ?
C1M O1M 1.376(14) . ?
O1M H1M 0.95(13) . ?
N2 C8 1.322(10) . ?
O2M H2M 0.75(17) . ?
O2M C2M 1.402(19) . ?
O2M Mo2 2.322(10) . ?
C2M H2Ma 0.9600 . ?
C2M H2Mb 0.9600 . ?
C2M H2Mc 0.9600 . ?
Mo2 O5 1.655(9) . ?
Mo2 O6 1.701(6) . ?
Mo2 N6 2.260(7) . ?
Mo2 O7 1.992(6) . ?
Mo2 O8 1.972(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.389(12) . ?
N3 N4 1.384(9) . ?
N3 C14 1.344(13) . ?
Mo3 O9 1.703(7) . ?
Mo3 N10 2.280(7) . ?
Mo3 O10 1.700(9) . ?
Mo3 O11 1.981(6) . ?
Mo3 O12 1.985(6) . ?
O3 C7 1.341(10) . ?
C3 C4 1.401(12) . ?
C3 C37 1.490(10) . ?
N4 C12 1.358(11) . ?
N4 C16 1.423(12) . ?
C4 H4 0.9300 . ?
C4 C5 1.414(11) . ?
O4 C12 1.324(9) . ?
N5 N6 1.391(10) . ?
N5 C22 1.298(11) . ?
C5 C6 1.379(12) . ?
C5 C22 1.487(12) . ?
N6 C23 1.308(12) . ?
C6 H6 0.9300 . ?
O7 C22 1.319(9) . ?
N7 N8 1.365(11) . ?
N7 C29 1.295(12) . ?
C8 C9 1.533(13) . ?
C8 C13 1.462(14) . ?
O8 C27 1.324(12) . ?
N8 C27 1.379(12) . ?
N8 C31 1.426(12) . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.481(15) . ?
N9 N10 1.383(9) . ?
N9 C37 1.286(11) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C11 1.553(17) . ?
N10 C38 1.328(10) . ?
C11 H11a 0.9600 . ?
C11 H11b 0.9600 . ?
C11 H11c 0.9600 . ?
N11 N12 1.402(11) . ?
N11 C44 1.343(11) . ?
O11 C37 1.349(10) . ?
C12 C13 1.386(13) . ?
N12 C42 1.337(10) . ?
N12 C46 1.431(11) . ?
O12 C42 1.307(10) . ?
C13 C14 1.418(12) . ?
C14 C15 1.509(13) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C16 C17 1.407(14) . ?
C16 C21 1.360(13) . ?
C17 H17 0.9300 . ?
C17 C18 1.385(17) . ?
C18 H18 0.9300 . ?
C18 C19 1.362(18) . ?
C19 H19 0.9300 . ?
C19 C20 1.432(19) . ?
C20 H20 0.9300 . ?
C20 C21 1.381(16) . ?
C21 H21 0.9300 . ?
C23 C24 1.517(11) . ?
C23 C28 1.421(12) . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C25 1.508(15) . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C25 C26 1.506(15) . ?
C26 H26a 0.9600 . ?
C26 H26b 0.9600 . ?
C26 H26c 0.9600 . ?
C27 C28 1.371(12) . ?
C28 C29 1.452(13) . ?
C29 C30 1.507(14) . ?
C30 H30a 0.9600 . ?
C30 H30b 0.9600 . ?
C30 H30c 0.9600 . ?
C31 C32 1.350(16) . ?
C31 C36 1.399(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(16) . ?
C33 H33 0.9300 . ?
C33 C34 1.36(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.37(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.414(16) . ?
C36 H36 0.9300 . ?
C38 C39 1.481(12) . ?
C38 C43 1.458(10) . ?
C39 H39a 0.9700 . ?
C39 H39b 0.9700 . ?
C39 C40 1.522(17) . ?
C40 H40a 0.9700 . ?
C40 H40b 0.9700 . ?
C40 C41 1.56(2) . ?
C41 H41a 0.9600 . ?
C41 H41b 0.9600 . ?
C41 H41c 0.9600 . ?
C42 C43 1.404(11) . ?
C43 C44 1.431(11) . ?
C44 C45 1.486(14) . ?
C45 H45a 0.9600 . ?
C45 H45b 0.9600 . ?
C45 H45c 0.9600 . ?
C46 C47 1.403(14) . ?
C46 C51 1.370(15) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(16) . ?
C48 H48 0.9300 . ?
C48 C49 1.38(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.37(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(15) . ?
C51 H51 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C8 C9 3.9(9) . . . . ?
N1 N2 C8 C13 -177.8(8) . . . . ?
N1 C7 C1 C2 171.8(9) . . . . ?
N1 C7 C1 C6 -6.7(11) . . . . ?
N1 C7 O3 Mo1 -7.0(10) . . . . ?
C1 C2 C3 C4 0.7(11) . . . . ?
C1 C2 C3 C37 177.8(9) . . . . ?
C1 C6 C5 C4 2.2(11) . . . . ?
C1 C6 C5 C22 -177.9(9) . . . . ?
C1 C7 O3 Mo1 168.2(6) . . . . ?
Mo1 N2 C8 C9 179.0(8) . . . . ?
Mo1 N2 C8 C13 -2.7(9) . . . . ?
Mo1 O4 C12 N4 -160.0(7) . . . . ?
Mo1 O4 C12 C13 19.6(9) . . . . ?
N2 C8 C9 C10 -85.0(11) . . . . ?
N2 C8 C13 C12 -9.0(11) . . . . ?
N2 C8 C13 C14 171.5(9) . . . . ?
Mo2 N6 N5 C22 -3.4(7) . . . . ?
Mo2 N6 C23 C24 176.5(8) . . . . ?
Mo2 N6 C23 C28 -0.2(9) . . . . ?
Mo2 O7 C22 N5 4.2(8) . . . . ?
Mo2 O7 C22 C5 179.9(7) . . . . ?
Mo2 O8 C27 N8 171.8(9) . . . . ?
Mo2 O8 C27 C28 -14.1(13) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C2 C3 C37 N9 4.3(10) . . . . ?
C2 C3 C37 O11 -174.1(9) . . . . ?
N3 N4 C12 O4 -179.7(7) . . . . ?
N3 N4 C12 C13 0.6(9) . . . . ?
N3 N4 C16 C17 -40.7(10) . . . . ?
N3 N4 C16 C21 139.4(10) . . . . ?
N3 C14 C13 C8 177.6(8) . . . . ?
N3 C14 C13 C12 -2.0(11) . . . . ?
Mo3 N10 N9 C37 -1.4(6) . . . . ?
Mo3 N10 C38 C39 173.2(8) . . . . ?
Mo3 N10 C38 C43 -5.6(7) . . . . ?
Mo3 O11 C37 C3 177.8(6) . . . . ?
Mo3 O11 C37 N9 -0.6(8) . . . . ?
Mo3 O12 C42 N12 -152.1(6) . . . . ?
Mo3 O12 C42 C43 29.7(8) . . . . ?
C3 C4 C5 C6 -0.9(11) . . . . ?
C3 C4 C5 C22 179.1(9) . . . . ?
C3 C37 N9 N10 -177.0(8) . . . . ?
N4 C12 C13 C8 -178.8(7) . . . . ?
N4 C12 C13 C14 0.8(9) . . . . ?
N4 C16 C17 C18 -179.2(9) . . . . ?
N4 C16 C21 C20 177.2(11) . . . . ?
C4 C5 C22 N5 -15.6(10) . . . . ?
C4 C5 C22 O7 168.7(9) . . . . ?
O4 C12 C13 C8 1.6(12) . . . . ?
O4 C12 C13 C14 -178.8(12) . . . . ?
N5 N6 C23 C24 2.1(10) . . . . ?
N5 N6 C23 C28 -174.6(8) . . . . ?
N5 C22 C5 C6 164.5(9) . . . . ?
N6 C23 C24 C25 83.1(11) . . . . ?
N6 C23 C28 C27 4.5(11) . . . . ?
N6 C23 C28 C29 -175.5(8) . . . . ?
N7 N8 C27 O8 179.2(9) . . . . ?
N7 N8 C27 C28 4.0(9) . . . . ?
N7 N8 C31 C32 -167.7(12) . . . . ?
N7 N8 C31 C36 10.0(11) . . . . ?
N7 C29 C28 C23 -178.7(8) . . . . ?
N7 C29 C28 C27 1.3(10) . . . . ?
C8 C9 C10 C11 177.4(10) . . . . ?
C8 C13 C14 C15 -3.2(16) . . . . ?
O8 C27 N8 C31 -2.7(14) . . . . ?
O8 C27 C28 C23 2.3(15) . . . . ?
O8 C27 C28 C29 -177.7(13) . . . . ?
N8 C27 C28 C23 176.9(8) . . . . ?
N8 C27 C28 C29 -3.1(9) . . . . ?
N8 C31 C32 C33 -179.5(14) . . . . ?
N8 C31 C36 C35 179.7(10) . . . . ?
N9 N10 C38 C39 -1.6(9) . . . . ?
N9 N10 C38 C43 179.6(7) . . . . ?
N10 C38 C39 C40 -87.0(10) . . . . ?
N10 C38 C43 C42 -11.4(10) . . . . ?
N10 C38 C43 C44 174.9(8) . . . . ?
N11 N12 C42 O12 -174.8(7) . . . . ?
N11 N12 C42 C43 3.8(7) . . . . ?
N11 N12 C46 C47 30.8(9) . . . . ?
N11 N12 C46 C51 -145.0(9) . . . . ?
N11 C44 C43 C38 176.0(7) . . . . ?
N11 C44 C43 C42 1.4(8) . . . . ?
C12 C13 C14 C15 177.2(10) . . . . ?
N12 C42 C43 C38 -178.1(6) . . . . ?
N12 C42 C43 C44 -3.1(8) . . . . ?
N12 C46 C47 C48 -175.7(10) . . . . ?
N12 C46 C51 C50 178.5(9) . . . . ?
O12 C42 C43 C38 0.4(12) . . . . ?
O12 C42 C43 C44 175.3(10) . . . . ?
C16 C17 C18 C19 -0.6(12) . . . . ?
C16 C21 C20 C19 4.6(14) . . . . ?
C17 C18 C19 C20 2.4(14) . . . . ?
C18 C19 C20 C21 -4.4(15) . . . . ?
C23 C24 C25 C26 -173.0(13) . . . . ?
C23 C28 C29 C30 1.0(15) . . . . ?
C27 C28 C29 C30 -179.0(10) . . . . ?
C31 C32 C33 C34 0.9(19) . . . . ?
C31 C36 C35 C34 -1.6(14) . . . . ?
C32 C33 C34 C35 -5(2) . . . . ?
C33 C34 C35 C36 5.4(19) . . . . ?
C38 C39 C40 C41 -176.4(13) . . . . ?
C38 C43 C44 C45 -4.4(13) . . . . ?
C42 C43 C44 C45 -179.0(8) . . . . ?
C46 C47 C48 C49 -1.8(12) . . . . ?
C46 C51 C50 C49 -3.9(12) . . . . ?
C47 C48 C49 C50 0.5(16) . . . . ?
C48 C49 C50 C51 2.3(15) . . . . ?
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
S1A O1D 1 1
S1A C1A 1 2
S1A C2A 1 2
S1B O1D 1 1
S1B C1B 1 2
S1B C2B 1 2
loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 1.5118 0.0126 0.0126
2 0.0200 1.8328 0.0317 0.0451
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
O1D S1A 0.0100 0.0585 -0.0036
O1D C1A 0.0100 0.0663 -0.0042
O1D C2A 0.0100 0.0690 -0.0058
O1D S1B 0.0100 0.0437 -0.0005
O1D C1B 0.0100 0.0597 -0.0052
O1D C2B 0.0100 0.0653 -0.0071
S1A C1A 0.0100 0.2248 0.0006
S1A C2A 0.0100 0.0964 -0.0047
S1A S1B 0.0100 0.0844 0.0253
C1A C2A 0.0100 0.2194 0.0011
S1B C1B 0.0100 0.0829 0.0036
S1B C2B 0.0100 0.0748 0.0113
C1B C2B 0.0100 0.1868 0.0007
loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
O1D S1A 0.0400
O1D S1B 0.0400
S1A C1A 0.0400
S1A C2A 0.0400
S1B C1B 0.0400
S1B C2B 0.0400
