#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:57:15 +0200 (Fri 05 de May de 2023) $
#$Revision: 283393 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/23/7062310.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_7062310
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         'C62 H52 Mo3 N12 O15, C3 H7 N O, 0.5(C2 H6 O)'
_chemical_formula_sum            'C66 H62 Mo3 N13 O16.5'
_chemical_formula_weight         1589.099
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2022-09-17
_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                90
_cell_angle_beta                 106.119(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.723(8)
_cell_length_b                   14.233(6)
_cell_length_c                   28.309(11)
_cell_measurement_reflns_used    254934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.169
_cell_measurement_theta_min      4.685
_cell_volume                     7247(5)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9961
_diffrn_measured_fraction_theta_max 0.9915
_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  0.0670
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.9961
_diffrn_reflns_Laue_measured_fraction_max 0.9915
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            140895
_diffrn_reflns_point_group_measured_fraction_full 0.9961
_diffrn_reflns_point_group_measured_fraction_max 0.9915
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.22
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       Prism
_exptl_crystal_F_000             3208.808
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.6809
_refine_diff_density_min         -1.8988
_refine_diff_density_rms         0.1396
_refine_ls_d_res_high            0.7462
_refine_ls_d_res_low             9.1849
_refine_ls_goodness_of_fit_ref   1.0643
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    111
_refine_ls_number_parameters     914
_refine_ls_number_reflns         18119
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.0642
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0902P)²+15.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -25
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -17
_reflns_number_gt                15148
_reflns_number_total             18119
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2nj05936c2.cif
_cod_data_source_block           compound5a
_cod_depositor_comments
'Adding full bibliography for 7062307--7062310.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7062310
_olex2_refinement_description
;
1. Restrained distances
 O1M-H1M
 0.85 with sigma of 0.01
 Mo1-H1M
 2.863633 with sigma of 0.02
 C1M-H1M
 1.897467 with sigma of 0.02
2. Others
 Fixed Sof: O2M(0.5) H2M(0.5) C3M(0.5) H3Ma(0.5) H3Mb(0.5) C4M(0.5) H4Ma(0.5)
 H4Mb(0.5) H4Mc(0.5)
3.a Rotating group:
 O1W(H1Wa,H1Wb), O2W(H2Wa,H2Wb)
3.b Secondary CH2 refined with riding coordinates:
 C1M(H1Ma,H1Mb), C3M(H3Ma,H3Mb)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3D(H3D), C4(H4), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C55(H55), C56(H56),
  C57(H57), C58(H58), C59(H59)
3.d Idealised Me refined as rotating group:
 C1D(H1Da,H1Db,H1Dc), C2D(H2Da,H2Db,H2Dc), C2M(H2Ma,H2Mb,H2Mc), C4M(H4Ma,H4Mb,
 H4Mc), C24(H24a,H24b,H24c), C42(H42a,H42b,H42c), C60(H60a,H60b,H60c)
3.e Idealised tetrahedral OH refined as rotating group:
 O2M(H2M)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2
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
Mo1 Mo 0.42995(2) 0.34994(2) -0.087763(12) 0.03444(10) Uani 1.000000 D
O1W O 0.06328(14) -0.16605(19) -0.13897(9) 0.0305(5) Uani 1.000000 .
H1Wa H 0.0578(10) -0.169(2) -0.16976(11) 0.0458(8) Uiso 1.000000 GR
H1Wb H 0.02703(16) -0.1974(15) -0.1346(11) 0.0458(8) Uiso 1.000000 GR
O1M O 0.31026(18) 0.3999(2) -0.11987(13) 0.0478(7) Uani 1.000000 D
H1M H 0.2767(11) 0.368(3) -0.1398(18) 0.0717(11) Uiso 1.000000 DR
O1 O 0.51426(18) 0.2982(2) -0.07305(13) 0.0497(8) Uani 1.000000 .
N1 N 0.33225(19) 0.1713(2) -0.11005(12) 0.0330(7) Uani 1.000000 .
C1 C 0.2961(2) 0.1556(3) -0.03689(14) 0.0312(8) Uani 1.000000 .
O1D O 0.2019(2) 0.2947(3) -0.1724(2) 0.0803(14) Uani 1.000000 .
N1D N 0.1368(2) 0.1761(3) -0.15119(17) 0.0524(10) Uani 1.000000 .
C1D C 0.1153(4) 0.2259(4) -0.1126(2) 0.0609(14) Uani 1.000000 .
H1Da H 0.139(2) 0.2862(13) -0.1076(12) 0.091(2) Uiso 1.000000 GR
H1Db H 0.0624(4) 0.234(3) -0.1220(8) 0.091(2) Uiso 1.000000 GR
H1Dc H 0.130(2) 0.1903(16) -0.0827(5) 0.091(2) Uiso 1.000000 GR
C1M C 0.2752(3) 0.4766(4) -0.1019(2) 0.0616(14) Uani 1.000000 D
H1Ma H 0.3099(3) 0.5286(4) -0.0933(2) 0.0739(17) Uiso 1.000000 R
H1Mb H 0.2326(3) 0.4977(4) -0.1279(2) 0.0739(17) Uiso 1.000000 R
Mo2 Mo 0.176323(17) -0.23920(2) -0.096628(11) 0.02582(8) Uani 1.000000 .
O2W O 0.28227(14) 0.16857(17) 0.18970(9) 0.0289(5) Uani 1.000000 .
H2Wa H 0.3063(4) 0.170(3) 0.1682(3) 0.0433(8) Uiso 1.000000 GR
H2Wb H 0.2864(3) 0.1120(8) 0.1997(12) 0.0433(8) Uiso 1.000000 GR
O2 O 0.4409(2) 0.4500(2) -0.05402(12) 0.0507(8) Uani 1.000000 .
N2 N 0.37533(18) 0.2251(2) -0.13294(12) 0.0319(7) Uani 1.000000 .
C2 C 0.2812(2) 0.2010(3) 0.00266(13) 0.0313(8) Uani 1.000000 .
H2 H 0.3012(2) 0.2601(3) 0.01224(13) 0.0376(9) Uiso 1.000000 R
C2D C 0.1119(3) 0.0801(4) -0.1611(2) 0.0560(12) Uani 1.000000 .
H2Da H 0.0599(6) 0.0795(4) -0.1782(14) 0.0841(18) Uiso 1.000000 GR
H2Db H 0.1394(17) 0.0505(10) -0.1810(13) 0.0841(18) Uiso 1.000000 GR
H2Dc H 0.120(2) 0.0466(9) -0.1306(2) 0.0841(18) Uiso 1.000000 GR
C2M C 0.2502(4) 0.4503(5) -0.0583(2) 0.0680(16) Uani 1.000000 .
H2Ma H 0.2120(16) 0.403(2) -0.0674(4) 0.0816(19) Uiso 1.000000 GR
H2Mb H 0.2915(6) 0.426(3) -0.0331(6) 0.0816(19) Uiso 1.000000 GR
H2Mc H 0.231(2) 0.5049(7) -0.0460(9) 0.0816(19) Uiso 1.000000 GR
O2M O 0.3936(3) 0.1680(4) 0.1480(2) 0.0351(12) Uani 0.500000 .
H2M H 0.395(6) 0.2106(10) 0.1288(18) 0.0527(18) Uiso 0.500000 GR
C3M C 0.4078(8) 0.0857(9) 0.1292(6) 0.074(4) Uani 0.500000 .
H3Ma H 0.3626(8) 0.0486(9) 0.1194(6) 0.089(4) Uiso 0.500000 R
H3Mb H 0.4246(8) 0.0971(9) 0.1002(6) 0.089(4) Uiso 0.500000 R
Mo3 Mo 0.159128(15) 0.201332(18) 0.152961(10) 0.02096(8) Uani 1.000000 .
N3 N 0.47291(18) 0.3126(2) -0.25740(11) 0.0302(6) Uani 1.000000 .
O3 O 0.38059(17) 0.2750(2) -0.04661(10) 0.0404(7) Uani 1.000000 .
C3 C 0.2362(2) 0.1576(2) 0.02802(12) 0.0270(7) Uani 1.000000 .
C3D C 0.1782(3) 0.2143(4) -0.1764(2) 0.0585(13) Uani 1.000000 .
H3D H 0.1907(3) 0.1765(4) -0.1997(2) 0.0702(16) Uiso 1.000000 R
C4M C 0.4554(8) 0.0424(10) 0.1595(5) 0.074(3) Uani 0.500000 .
H4Ma H 0.5028(12) 0.072(4) 0.164(3) 0.110(5) Uiso 0.500000 GR
H4Mb H 0.443(3) 0.042(6) 0.1904(11) 0.110(5) Uiso 0.500000 GR
H4Mc H 0.457(4) -0.021(2) 0.1485(19) 0.110(5) Uiso 0.500000 GR
O4 O 0.43274(17) 0.40035(19) -0.15262(10) 0.0369(6) Uani 1.000000 .
N4 N 0.47013(17) 0.3818(2) -0.22372(11) 0.0290(6) Uani 1.000000 .
C4 C 0.2070(2) 0.0695(2) 0.01372(12) 0.0260(7) Uani 1.000000 .
H4 H 0.1767(2) 0.0409(2) 0.03051(12) 0.0312(8) Uiso 1.000000 R
O5 O 0.19253(16) -0.23916(19) -0.15255(10) 0.0351(6) Uani 1.000000 .
N5 N 0.15038(17) -0.1090(2) -0.01611(11) 0.0273(6) Uani 1.000000 .
C5 C 0.2227(2) 0.0234(2) -0.02562(12) 0.0263(7) Uani 1.000000 .
O6 O 0.25156(18) -0.2914(2) -0.05788(12) 0.0427(7) Uani 1.000000 .
N6 N 0.12430(17) -0.1959(2) -0.03714(11) 0.0262(6) Uani 1.000000 .
C6 C 0.2674(2) 0.0666(3) -0.05073(13) 0.0292(7) Uani 1.000000 .
H6 H 0.2783(2) 0.0359(3) -0.07692(13) 0.0350(9) Uiso 1.000000 R
O7 O 0.20542(14) -0.10774(17) -0.07962(9) 0.0291(5) Uani 1.000000 .
N7 N -0.03107(17) -0.4505(2) -0.06039(12) 0.0316(6) Uani 1.000000 .
C7 C 0.3395(2) 0.2026(3) -0.06634(14) 0.0336(8) Uani 1.000000 .
O8 O 0.10719(16) -0.34556(17) -0.10297(10) 0.0329(6) Uani 1.000000 .
N8 N 0.01705(17) -0.4449(2) -0.08958(12) 0.0296(6) Uani 1.000000 .
C8 C 0.3757(2) 0.1993(3) -0.17706(14) 0.0297(7) Uani 1.000000 .
O9 O 0.07244(15) 0.2431(2) 0.12645(11) 0.0377(6) Uani 1.000000 .
N9 N 0.23777(17) 0.2895(2) 0.08060(11) 0.0259(6) Uani 1.000000 .
C9 C 0.3340(2) 0.1162(3) -0.20191(14) 0.0344(8) Uani 1.000000 .
O10 O 0.14476(14) 0.09694(16) 0.17725(9) 0.0267(5) Uani 1.000000 .
N10 N 0.21718(16) 0.31581(19) 0.12262(10) 0.0230(5) Uani 1.000000 .
C10 C 0.3406(3) 0.0291(3) -0.17998(19) 0.0511(12) Uani 1.000000 .
H10 H 0.3732(3) 0.0201(3) -0.14892(19) 0.0613(14) Uiso 1.000000 R
O11 O 0.18381(15) 0.15116(17) 0.09487(9) 0.0292(5) Uani 1.000000 .
N11 N 0.21384(17) 0.51524(19) 0.24926(11) 0.0275(6) Uani 1.000000 .
C11 C 0.2978(4) -0.0458(4) -0.2047(3) 0.0750(19) Uani 1.000000 .
H11 H 0.3017(4) -0.1046(4) -0.1899(3) 0.090(2) Uiso 1.000000 R
O12 O 0.18052(15) 0.28290(16) 0.21156(9) 0.0268(5) Uani 1.000000 .
N12 N 0.19329(17) 0.42281(19) 0.25400(11) 0.0257(6) Uani 1.000000 .
C12 C 0.2499(4) -0.0329(5) -0.2509(3) 0.076(2) Uani 1.000000 .
H12 H 0.2223(4) -0.0834(5) -0.2673(3) 0.092(2) Uiso 1.000000 R
C13 C 0.2424(3) 0.0531(5) -0.2728(2) 0.0629(16) Uani 1.000000 .
H13 H 0.2092(3) 0.0615(5) -0.3037(2) 0.0755(19) Uiso 1.000000 R
C14 C 0.2847(2) 0.1282(4) -0.24880(16) 0.0449(10) Uani 1.000000 .
H14 H 0.2802(2) 0.1868(4) -0.26393(16) 0.0539(12) Uiso 1.000000 R
C15 C 0.4379(2) 0.3491(3) -0.18969(13) 0.0294(7) Uani 1.000000 .
C16 C 0.4161(2) 0.2568(3) -0.20226(13) 0.0294(7) Uani 1.000000 .
C17 C 0.4409(2) 0.2377(3) -0.24434(13) 0.0297(7) Uani 1.000000 .
C18 C 0.5036(2) 0.4703(3) -0.22691(13) 0.0288(7) Uani 1.000000 .
C19 C 0.4792(2) 0.5515(3) -0.20878(15) 0.0346(8) Uani 1.000000 .
H19 H 0.4402(2) 0.5492(3) -0.19436(15) 0.0415(9) Uiso 1.000000 R
C20 C 0.5140(2) 0.6352(3) -0.21267(16) 0.0390(9) Uani 1.000000 .
H20 H 0.4990(2) 0.6897(3) -0.20007(16) 0.0468(10) Uiso 1.000000 R
C21 C 0.5711(2) 0.6395(3) -0.23506(17) 0.0404(9) Uani 1.000000 .
H21 H 0.5939(2) 0.6966(3) -0.23772(17) 0.0485(11) Uiso 1.000000 R
C22 C 0.5935(2) 0.5594(3) -0.25313(15) 0.0355(8) Uani 1.000000 .
H22 H 0.6317(2) 0.5623(3) -0.26824(15) 0.0426(10) Uiso 1.000000 R
C23 C 0.5607(2) 0.4740(3) -0.24942(14) 0.0316(7) Uani 1.000000 .
H23 H 0.5765(2) 0.4197(3) -0.26179(14) 0.0379(9) Uiso 1.000000 R
C24 C 0.4403(2) 0.1489(3) -0.27217(14) 0.0354(8) Uani 1.000000 .
H24a H 0.3906(4) 0.1362(12) -0.2920(9) 0.0530(12) Uiso 1.000000 GR
H24b H 0.4726(14) 0.1551(8) -0.2930(9) 0.0530(12) Uiso 1.000000 GR
H24c H 0.4571(17) 0.0981(5) -0.24950(15) 0.0530(12) Uiso 1.000000 GR
C25 C 0.1912(2) -0.0702(2) -0.04030(12) 0.0259(7) Uani 1.000000 .
C26 C 0.07679(19) -0.2378(2) -0.01817(12) 0.0247(6) Uani 1.000000 .
C27 C 0.05783(19) -0.1935(2) 0.02443(13) 0.0263(7) Uani 1.000000 .
C28 C 0.0034(3) -0.1249(3) 0.01676(17) 0.0415(9) Uani 1.000000 .
H28 H -0.0264(3) -0.1126(3) -0.01484(17) 0.0498(11) Uiso 1.000000 R
C29 C -0.0066(3) -0.0747(4) 0.0565(2) 0.0548(12) Uani 1.000000 .
H29 H -0.0434(3) -0.0289(4) 0.0515(2) 0.0658(15) Uiso 1.000000 R
C30 C 0.0373(3) -0.0922(4) 0.1028(2) 0.0594(14) Uani 1.000000 .
H30 H 0.0319(3) -0.0564(4) 0.1290(2) 0.0713(16) Uiso 1.000000 R
C31 C 0.0890(3) -0.1620(4) 0.11077(17) 0.0528(12) Uani 1.000000 .
H31 H 0.1170(3) -0.1753(4) 0.14271(17) 0.0634(14) Uiso 1.000000 R
C32 C 0.1005(2) -0.2132(3) 0.07210(15) 0.0401(9) Uani 1.000000 .
H32 H 0.1363(2) -0.2603(3) 0.07782(15) 0.0482(11) Uiso 1.000000 R
C33 C 0.06130(19) -0.3692(2) -0.07810(13) 0.0267(7) Uani 1.000000 .
C34 C 0.04484(19) -0.3248(2) -0.03851(13) 0.0253(6) Uani 1.000000 .
C35 C -0.01451(19) -0.3792(2) -0.02987(14) 0.0278(7) Uani 1.000000 .
C36 C 0.0109(2) -0.5107(3) -0.12839(15) 0.0335(8) Uani 1.000000 .
C37 C -0.0517(3) -0.5657(3) -0.14335(18) 0.0455(10) Uani 1.000000 .
H37 H -0.0886(3) -0.5624(3) -0.12717(18) 0.0546(12) Uiso 1.000000 R
C38 C -0.0593(3) -0.6270(4) -0.1833(2) 0.0552(12) Uani 1.000000 .
H38 H -0.1014(3) -0.6646(4) -0.1934(2) 0.0662(15) Uiso 1.000000 R
C39 C -0.0069(3) -0.6321(3) -0.2071(2) 0.0550(12) Uani 1.000000 .
H39 H -0.0139(3) -0.6701(3) -0.2347(2) 0.0660(15) Uiso 1.000000 R
C40 C 0.0578(3) -0.5805(3) -0.1903(2) 0.0523(12) Uani 1.000000 .
H40 H 0.0956(3) -0.5862(3) -0.2055(2) 0.0627(14) Uiso 1.000000 R
C41 C 0.0658(3) -0.5205(3) -0.15064(18) 0.0426(9) Uani 1.000000 .
H41 H 0.1096(3) -0.4864(3) -0.13914(18) 0.0511(11) Uiso 1.000000 R
C42 C -0.0576(2) -0.3637(3) 0.00615(16) 0.0352(8) Uani 1.000000 .
H42a H -0.0935(12) -0.4131(12) 0.0032(8) 0.0528(12) Uiso 1.000000 GR
H42b H -0.0245(3) -0.364(2) 0.03882(17) 0.0528(12) Uiso 1.000000 GR
H42c H -0.0828(14) -0.3043(10) -0.0002(7) 0.0528(12) Uiso 1.000000 GR
C43 C 0.21897(19) 0.2044(2) 0.06978(12) 0.0254(7) Uani 1.000000 .
C44 C 0.22996(18) 0.4031(2) 0.13638(12) 0.0224(6) Uani 1.000000 .
C45 C 0.26030(19) 0.4706(2) 0.10692(12) 0.0247(6) Uani 1.000000 .
C46 C 0.3359(2) 0.4775(4) 0.11443(18) 0.0480(12) Uani 1.000000 .
H46 H 0.3680(2) 0.4398(4) 0.13772(18) 0.0576(14) Uiso 1.000000 R
C47 C 0.3641(3) 0.5413(4) 0.08701(19) 0.0543(13) Uani 1.000000 .
H47 H 0.4152(3) 0.5463(4) 0.09208(19) 0.0651(16) Uiso 1.000000 R
C48 C 0.3170(2) 0.5969(3) 0.05255(15) 0.0381(9) Uani 1.000000 .
H48 H 0.3361(2) 0.6389(3) 0.03398(15) 0.0457(11) Uiso 1.000000 R
C49 C 0.2416(2) 0.5907(3) 0.04546(14) 0.0337(8) Uani 1.000000 .
H49 H 0.2098(2) 0.6295(3) 0.02257(14) 0.0404(9) Uiso 1.000000 R
C50 C 0.2128(2) 0.5272(2) 0.07211(13) 0.0276(7) Uani 1.000000 .
H50 H 0.1616(2) 0.5223(2) 0.06675(13) 0.0331(8) Uiso 1.000000 R
C51 C 0.19443(19) 0.3727(2) 0.21392(12) 0.0234(6) Uani 1.000000 .
C52 C 0.21592(19) 0.4328(2) 0.18117(12) 0.0236(6) Uani 1.000000 .
C53 C 0.2275(2) 0.5212(2) 0.20595(13) 0.0272(7) Uani 1.000000 .
C54 C 0.1846(2) 0.3891(2) 0.29918(13) 0.0266(7) Uani 1.000000 .
C55 C 0.1310(2) 0.3226(3) 0.29923(14) 0.0323(8) Uani 1.000000 .
H55 H 0.0997(2) 0.3010(3) 0.26973(14) 0.0387(9) Uiso 1.000000 R
C56 C 0.1244(3) 0.2884(3) 0.34351(17) 0.0420(10) Uani 1.000000 .
H56 H 0.0888(3) 0.2430(3) 0.34378(17) 0.0505(12) Uiso 1.000000 R
C57 C 0.1707(3) 0.3216(3) 0.38772(16) 0.0460(11) Uani 1.000000 .
H57 H 0.1659(3) 0.2990(3) 0.41752(16) 0.0552(13) Uiso 1.000000 R
C58 C 0.2234(3) 0.3880(3) 0.38691(15) 0.0468(11) Uani 1.000000 .
H58 H 0.2543(3) 0.4104(3) 0.41639(15) 0.0562(13) Uiso 1.000000 R
C59 C 0.2312(2) 0.4223(3) 0.34269(14) 0.0346(8) Uani 1.000000 .
H59 H 0.2674(2) 0.4669(3) 0.34241(14) 0.0415(10) Uiso 1.000000 R
C60 C 0.2518(2) 0.6128(2) 0.19045(14) 0.0340(8) Uani 1.000000 .
H60a H 0.2577(17) 0.6576(7) 0.2166(4) 0.0510(12) Uiso 1.000000 GR
H60b H 0.2984(9) 0.6049(5) 0.1829(11) 0.0510(12) Uiso 1.000000 GR
H60c H 0.2151(8) 0.6352(11) 0.1618(7) 0.0510(12) Uiso 1.000000 GR
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
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'
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'
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'
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 O1M 169.00(15) . . ?
O2 Mo1 O1M 85.06(15) . . ?
O2 Mo1 O1 105.65(18) . . ?
N2 Mo1 O1M 77.30(12) . . ?
N2 Mo1 O1 92.40(15) . . ?
N2 Mo1 O2 160.68(15) . . ?
O3 Mo1 O1M 80.56(13) . . ?
O3 Mo1 O1 100.17(15) . . ?
O3 Mo1 O2 97.11(13) . . ?
O3 Mo1 N2 72.46(11) . . ?
O4 Mo1 O1M 78.14(12) . . ?
O4 Mo1 O1 97.07(14) . . ?
O4 Mo1 O2 100.80(14) . . ?
O4 Mo1 N2 83.38(11) . . ?
O4 Mo1 O3 150.72(12) . . ?
H1Wb O1W H1Wa 104.5 . . ?
Mo2 O1W H1Wa 109.4 . . ?
Mo2 O1W H1Wb 109.4 . . ?
H1M O1M Mo1 123.8(15) . . ?
C1M O1M Mo1 126.1(3) . . ?
C1M O1M H1M 108.6(15) . . ?
C7 N1 N2 109.7(3) . . ?
C6 C1 C2 120.3(3) . . ?
C7 C1 C2 120.7(3) . . ?
C7 C1 C6 118.9(3) . . ?
C2D N1D C1D 117.8(4) . . ?
C3D N1D C1D 122.5(5) . . ?
C3D N1D C2D 119.7(5) . . ?
H1Da C1D N1D 109.5 . . ?
H1Db C1D N1D 109.5 . . ?
H1Db C1D H1Da 109.5 . . ?
H1Dc C1D N1D 109.5 . . ?
H1Dc C1D H1Da 109.5 . . ?
H1Dc C1D H1Db 109.5 . . ?
H1Ma C1M O1M 109.1(3) . . ?
H1Mb C1M O1M 109.1(3) . . ?
H1Mb C1M H1Ma 107.8 . . ?
C2M C1M O1M 112.6(5) . . ?
C2M C1M H1Ma 109.1(4) . . ?
C2M C1M H1Mb 109.1(4) . . ?
O5 Mo2 O1W 83.88(12) . . ?
O6 Mo2 O1W 170.28(13) . . ?
O6 Mo2 O5 105.80(15) . . ?
N6 Mo2 O1W 75.33(10) . . ?
N6 Mo2 O5 157.84(13) . . ?
N6 Mo2 O6 95.17(14) . . ?
O7 Mo2 O1W 81.58(10) . . ?
O7 Mo2 O5 96.84(11) . . ?
O7 Mo2 O6 97.73(14) . . ?
O7 Mo2 N6 72.87(10) . . ?
O8 Mo2 O1W 79.57(11) . . ?
O8 Mo2 O5 101.48(12) . . ?
O8 Mo2 O6 97.40(14) . . ?
O8 Mo2 N6 82.44(10) . . ?
O8 Mo2 O7 152.02(11) . . ?
H2Wb O2W H2Wa 104.5 . . ?
Mo3 O2W H2Wa 109.5 . . ?
Mo3 O2W H2Wb 109.3 . . ?
N1 N2 Mo1 113.4(2) . . ?
C8 N2 Mo1 129.9(2) . . ?
C8 N2 N1 116.6(3) . . ?
H2 C2 C1 120.2(2) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2 120.2(2) . . ?
H2Da C2D N1D 109.5 . . ?
H2Db C2D N1D 109.5 . . ?
H2Db C2D H2Da 109.5 . . ?
H2Dc C2D N1D 109.5 . . ?
H2Dc C2D H2Da 109.5 . . ?
H2Dc C2D H2Db 109.5 . . ?
H2Ma C2M C1M 109.5 . . ?
H2Mb C2M C1M 109.5 . . ?
H2Mb C2M H2Ma 109.5 . . ?
H2Mc C2M C1M 109.5 . . ?
H2Mc C2M H2Ma 109.5 . . ?
H2Mc C2M H2Mb 109.5 . . ?
C3M O2M H2M 109.5 . . ?
H3Ma C3M O2M 109.6(6) . . ?
H3Mb C3M O2M 109.6(7) . . ?
H3Mb C3M H3Ma 108.1 . . ?
C4M C3M O2M 110.4(14) . . ?
C4M C3M H3Ma 109.6(8) . . ?
C4M C3M H3Mb 109.6(9) . . ?
O9 Mo3 O2W 171.15(12) . . ?
O10 Mo3 O2W 83.71(11) . . ?
O10 Mo3 O9 104.33(13) . . ?
N10 Mo3 O2W 77.88(10) . . ?
N10 Mo3 O9 94.66(12) . . ?
N10 Mo3 O10 159.66(11) . . ?
O11 Mo3 O2W 82.26(10) . . ?
O11 Mo3 O9 100.13(13) . . ?
O11 Mo3 O10 97.02(11) . . ?
O11 Mo3 N10 72.14(10) . . ?
O12 Mo3 O2W 78.17(10) . . ?
O12 Mo3 O9 96.42(13) . . ?
O12 Mo3 O10 101.15(10) . . ?
O12 Mo3 N10 83.59(10) . . ?
O12 Mo3 O11 151.52(10) . . ?
C17 N3 N4 105.9(3) . . ?
C7 O3 Mo1 119.0(2) . . ?
C4 C3 C2 119.8(3) . . ?
C43 C3 C2 120.8(3) . . ?
C43 C3 C4 119.4(3) . . ?
N1D C3D O1D 126.4(6) . . ?
H3D C3D O1D 116.8(4) . . ?
H3D C3D N1D 116.8(3) . . ?
H4Ma C4M C3M 109.5 . . ?
H4Mb C4M C3M 109.5 . . ?
H4Mb C4M H4Ma 109.5 . . ?
H4Mc C4M C3M 109.5 . . ?
H4Mc C4M H4Ma 109.5 . . ?
H4Mc C4M H4Mb 109.5 . . ?
C15 O4 Mo1 124.7(2) . . ?
C15 N4 N3 110.8(3) . . ?
C18 N4 N3 119.1(3) . . ?
C18 N4 C15 129.9(3) . . ?
H4 C4 C3 119.73(19) . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.73(19) . . ?
C25 N5 N6 110.0(3) . . ?
C6 C5 C4 119.6(3) . . ?
C25 C5 C4 119.8(3) . . ?
C25 C5 C6 120.6(3) . . ?
N5 N6 Mo2 112.77(19) . . ?
C26 N6 Mo2 132.0(2) . . ?
C26 N6 N5 115.2(3) . . ?
C5 C6 C1 120.1(3) . . ?
H6 C6 C1 119.9(2) . . ?
H6 C6 C5 119.9(2) . . ?
C25 O7 Mo2 118.8(2) . . ?
C35 N7 N8 105.9(3) . . ?
C1 C7 N1 117.4(3) . . ?
O3 C7 N1 124.9(3) . . ?
O3 C7 C1 117.7(3) . . ?
C33 O8 Mo2 131.9(2) . . ?
C33 N8 N7 111.2(3) . . ?
C36 N8 N7 119.8(3) . . ?
C36 N8 C33 128.8(3) . . ?
C9 C8 N2 122.5(3) . . ?
C16 C8 N2 117.4(3) . . ?
C16 C8 C9 120.1(3) . . ?
C43 N9 N10 109.6(3) . . ?
C10 C9 C8 122.4(4) . . ?
C14 C9 C8 118.3(4) . . ?
C14 C9 C10 119.3(4) . . ?
N9 N10 Mo3 113.94(19) . . ?
C44 N10 Mo3 129.9(2) . . ?
C44 N10 N9 116.0(3) . . ?
H10 C10 C9 120.2(3) . . ?
C11 C10 C9 119.6(5) . . ?
C11 C10 H10 120.2(4) . . ?
C43 O11 Mo3 120.4(2) . . ?
C53 N11 N12 106.3(3) . . ?
H11 C11 C10 119.8(4) . . ?
C12 C11 C10 120.3(6) . . ?
C12 C11 H11 119.8(4) . . ?
C51 O12 Mo3 127.7(2) . . ?
C51 N12 N11 110.6(3) . . ?
C54 N12 N11 120.8(3) . . ?
C54 N12 C51 127.9(3) . . ?
H12 C12 C11 119.7(4) . . ?
C13 C12 C11 120.7(5) . . ?
C13 C12 H12 119.7(3) . . ?
H13 C13 C12 120.2(3) . . ?
C14 C13 C12 119.7(6) . . ?
C14 C13 H13 120.2(4) . . ?
C13 C14 C9 120.4(5) . . ?
H14 C14 C9 119.8(3) . . ?
H14 C14 C13 119.8(4) . . ?
N4 C15 O4 121.9(3) . . ?
C16 C15 O4 130.7(3) . . ?
C16 C15 N4 107.5(3) . . ?
C15 C16 C8 124.8(3) . . ?
C17 C16 C8 130.5(3) . . ?
C17 C16 C15 104.7(3) . . ?
C16 C17 N3 111.0(3) . . ?
C24 C17 N3 118.3(3) . . ?
C24 C17 C16 130.6(3) . . ?
C19 C18 N4 121.1(3) . . ?
C23 C18 N4 118.2(3) . . ?
C23 C18 C19 120.7(3) . . ?
H19 C19 C18 120.7(2) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 H19 120.7(2) . . ?
H20 C20 C19 119.4(2) . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 H20 119.4(2) . . ?
H21 C21 C20 120.3(2) . . ?
C22 C21 C20 119.4(4) . . ?
C22 C21 H21 120.3(2) . . ?
H22 C22 C21 119.4(2) . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4(2) . . ?
C22 C23 C18 119.0(4) . . ?
H23 C23 C18 120.5(2) . . ?
H23 C23 C22 120.5(2) . . ?
H24a C24 C17 109.5 . . ?
H24b C24 C17 109.5 . . ?
H24b C24 H24a 109.5 . . ?
H24c C24 C17 109.5 . . ?
H24c C24 H24a 109.5 . . ?
H24c C24 H24b 109.5 . . ?
C5 C25 N5 119.4(3) . . ?
O7 C25 N5 124.2(3) . . ?
O7 C25 C5 116.4(3) . . ?
C27 C26 N6 118.9(3) . . ?
C34 C26 N6 119.2(3) . . ?
C34 C26 C27 121.9(3) . . ?
C28 C27 C26 120.2(3) . . ?
C32 C27 C26 119.8(3) . . ?
C32 C27 C28 119.6(4) . . ?
H28 C28 C27 120.2(2) . . ?
C29 C28 C27 119.7(4) . . ?
C29 C28 H28 120.2(3) . . ?
H29 C29 C28 119.9(3) . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29 119.9(3) . . ?
H30 C30 C29 119.8(3) . . ?
C31 C30 C29 120.3(4) . . ?
C31 C30 H30 119.8(3) . . ?
H31 C31 C30 119.6(3) . . ?
C32 C31 C30 120.9(5) . . ?
C32 C31 H31 119.6(3) . . ?
C31 C32 C27 119.2(4) . . ?
H32 C32 C27 120.4(2) . . ?
H32 C32 C31 120.4(3) . . ?
N8 C33 O8 122.3(3) . . ?
C34 C33 O8 130.3(3) . . ?
C34 C33 N8 107.4(3) . . ?
C33 C34 C26 123.9(3) . . ?
C35 C34 C26 131.3(3) . . ?
C35 C34 C33 104.3(3) . . ?
C34 C35 N7 111.0(3) . . ?
C42 C35 N7 119.6(3) . . ?
C42 C35 C34 129.4(3) . . ?
C37 C36 N8 119.4(4) . . ?
C41 C36 N8 121.2(4) . . ?
C41 C36 C37 119.4(4) . . ?
H37 C37 C36 120.4(3) . . ?
C38 C37 C36 119.3(4) . . ?
C38 C37 H37 120.4(3) . . ?
H38 C38 C37 119.5(3) . . ?
C39 C38 C37 121.0(5) . . ?
C39 C38 H38 119.5(3) . . ?
H39 C39 C38 120.2(3) . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 H39 120.2(3) . . ?
H40 C40 C39 120.2(3) . . ?
C41 C40 C39 119.6(5) . . ?
C41 C40 H40 120.2(3) . . ?
C40 C41 C36 121.0(4) . . ?
H41 C41 C36 119.5(2) . . ?
H41 C41 C40 119.5(3) . . ?
H42a C42 C35 109.5 . . ?
H42b C42 C35 109.5 . . ?
H42b C42 H42a 109.5 . . ?
H42c C42 C35 109.5 . . ?
H42c C42 H42a 109.5 . . ?
H42c C42 H42b 109.5 . . ?
N9 C43 C3 121.1(3) . . ?
O11 C43 C3 115.0(3) . . ?
O11 C43 N9 123.9(3) . . ?
C45 C44 N10 121.0(3) . . ?
C52 C44 N10 118.9(3) . . ?
C52 C44 C45 120.1(3) . . ?
C46 C45 C44 119.8(3) . . ?
C50 C45 C44 120.3(3) . . ?
C50 C45 C46 119.9(3) . . ?
H46 C46 C45 120.2(2) . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2(3) . . ?
H47 C47 C46 119.8(3) . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8(2) . . ?
H48 C48 C47 120.0(2) . . ?
C49 C48 C47 120.0(3) . . ?
C49 C48 H48 120.0(2) . . ?
H49 C49 C48 119.8(2) . . ?
C50 C49 C48 120.4(4) . . ?
C50 C49 H49 119.8(2) . . ?
C49 C50 C45 119.8(3) . . ?
H50 C50 C45 120.1(2) . . ?
H50 C50 C49 120.1(2) . . ?
N12 C51 O12 120.9(3) . . ?
C52 C51 O12 131.0(3) . . ?
C52 C51 N12 108.0(3) . . ?
C51 C52 C44 124.4(3) . . ?
C53 C52 C44 131.0(3) . . ?
C53 C52 C51 104.2(3) . . ?
C52 C53 N11 110.9(3) . . ?
C60 C53 N11 118.9(3) . . ?
C60 C53 C52 130.2(3) . . ?
C55 C54 N12 119.9(3) . . ?
C59 C54 N12 119.2(3) . . ?
C59 C54 C55 120.9(3) . . ?
H55 C55 C54 120.3(2) . . ?
C56 C55 C54 119.4(4) . . ?
C56 C55 H55 120.3(2) . . ?
H56 C56 C55 119.8(2) . . ?
C57 C56 C55 120.3(4) . . ?
C57 C56 H56 119.8(2) . . ?
H57 C57 C56 120.3(2) . . ?
C58 C57 C56 119.4(4) . . ?
C58 C57 H57 120.3(3) . . ?
H58 C58 C57 119.5(3) . . ?
C59 C58 C57 120.9(4) . . ?
C59 C58 H58 119.5(3) . . ?
C58 C59 C54 119.0(4) . . ?
H59 C59 C54 120.5(2) . . ?
H59 C59 C58 120.5(3) . . ?
H60a C60 C53 109.5 . . ?
H60b C60 C53 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C53 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 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 O1M 2.285(4) . ?
Mo1 O1 1.686(4) . ?
Mo1 O2 1.696(3) . ?
Mo1 N2 2.261(3) . ?
Mo1 O3 1.987(3) . ?
Mo1 O4 1.985(3) . ?
O1W H1Wa 0.8501 . ?
O1W H1Wb 0.8502 . ?
O1W Mo2 2.365(3) . ?
O1M H1M 0.852(9) . ?
O1M C1M 1.438(6) . ?
N1 N2 1.395(4) . ?
N1 C7 1.286(5) . ?
C1 C2 1.386(5) . ?
C1 C6 1.390(5) . ?
C1 C7 1.476(5) . ?
O1D C3D 1.222(7) . ?
N1D C1D 1.450(7) . ?
N1D C2D 1.444(7) . ?
N1D C3D 1.308(7) . ?
C1D H1Da 0.9600 . ?
C1D H1Db 0.9600 . ?
C1D H1Dc 0.9600 . ?
C1M H1Ma 0.9700 . ?
C1M H1Mb 0.9700 . ?
C1M C2M 1.485(8) . ?
Mo2 O5 1.693(3) . ?
Mo2 O6 1.698(3) . ?
Mo2 N6 2.253(3) . ?
Mo2 O7 1.971(2) . ?
Mo2 O8 1.967(2) . ?
O2W H2Wa 0.8507 . ?
O2W H2Wb 0.8504 . ?
O2W Mo3 2.299(3) . ?
N2 C8 1.304(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.395(5) . ?
C2D H2Da 0.9600 . ?
C2D H2Db 0.9600 . ?
C2D H2Dc 0.9600 . ?
C2M H2Ma 0.9600 . ?
C2M H2Mb 0.9600 . ?
C2M H2Mc 0.9600 . ?
O2M H2M 0.8200 . ?
O2M C3M 1.344(14) . ?
C3M H3Ma 0.9700 . ?
C3M H3Mb 0.9700 . ?
C3M C4M 1.219(19) . ?
Mo3 O9 1.696(3) . ?
Mo3 O10 1.690(2) . ?
Mo3 N10 2.257(3) . ?
Mo3 O11 1.962(2) . ?
Mo3 O12 1.973(2) . ?
N3 N4 1.382(4) . ?
N3 C17 1.325(5) . ?
O3 C7 1.314(4) . ?
C3 C4 1.382(5) . ?
C3 C43 1.468(5) . ?
C3D H3D 0.9300 . ?
C4M H4Ma 0.9600 . ?
C4M H4Mb 0.9600 . ?
C4M H4Mc 0.9600 . ?
O4 C15 1.304(4) . ?
N4 C15 1.353(4) . ?
N4 C18 1.420(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.393(5) . ?
N5 N6 1.401(4) . ?
N5 C25 1.285(4) . ?
C5 C6 1.384(4) . ?
C5 C25 1.469(5) . ?
N6 C26 1.304(4) . ?
C6 H6 0.9300 . ?
O7 C25 1.326(4) . ?
N7 N8 1.384(4) . ?
N7 C35 1.313(5) . ?
O8 C33 1.297(4) . ?
N8 C33 1.342(4) . ?
N8 C36 1.424(5) . ?
C8 C9 1.483(5) . ?
C8 C16 1.432(5) . ?
N9 N10 1.400(4) . ?
N9 C43 1.275(4) . ?
C9 C10 1.377(6) . ?
C9 C14 1.401(6) . ?
N10 C44 1.304(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(7) . ?
O11 C43 1.331(4) . ?
N11 N12 1.388(4) . ?
N11 C53 1.323(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(10) . ?
O12 C51 1.302(4) . ?
N12 C51 1.345(4) . ?
N12 C54 1.417(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.361(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.391(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.392(5) . ?
C16 C17 1.420(5) . ?
C17 C24 1.488(5) . ?
C18 C19 1.392(5) . ?
C18 C23 1.389(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.377(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.388(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.363(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C24 H24a 0.9600 . ?
C24 H24b 0.9600 . ?
C24 H24c 0.9600 . ?
C26 C27 1.489(5) . ?
C26 C34 1.425(5) . ?
C27 C28 1.384(5) . ?
C27 C32 1.393(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.388(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(8) . ?
C30 H30 0.9300 . ?
C30 C31 1.361(8) . ?
C31 H31 0.9300 . ?
C31 C32 1.381(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.394(5) . ?
C34 C35 1.430(5) . ?
C35 C42 1.482(5) . ?
C36 C37 1.375(6) . ?
C36 C41 1.354(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.405(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.335(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.382(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(6) . ?
C41 H41 0.9300 . ?
C42 H42a 0.9600 . ?
C42 H42b 0.9600 . ?
C42 H42c 0.9600 . ?
C44 C45 1.485(4) . ?
C44 C52 1.428(4) . ?
C45 C46 1.376(5) . ?
C45 C50 1.387(5) . ?
C46 H46 0.9300 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9300 . ?
C47 C48 1.371(6) . ?
C48 H48 0.9300 . ?
C48 C49 1.371(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.381(5) . ?
C50 H50 0.9300 . ?
C51 C52 1.400(4) . ?
C52 C53 1.428(5) . ?
C53 C60 1.487(5) . ?
C54 C55 1.379(5) . ?
C54 C59 1.380(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(5) . ?
C56 H56 0.9300 . ?
C56 C57 1.393(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.371(7) . ?
C58 H58 0.9300 . ?
C58 C59 1.389(5) . ?
C59 H59 0.9300 . ?
C60 H60a 0.9600 . ?
C60 H60b 0.9600 . ?
C60 H60c 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1M H1M O1D 0.852(9) 1.781(16) 2.625(6) 170(6) .
O2W H2Wa O2M 0.8507 1.876(5) 2.665(5) 153.5(5) .
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
Mo1 O1M C1M C2M -79.6(4) . . . . ?
Mo1 N2 N1 C7 -5.4(3) . . . . ?
Mo1 N2 C8 C9 -177.7(3) . . . . ?
Mo1 N2 C8 C16 -0.2(4) . . . . ?
Mo1 O3 C7 N1 5.1(4) . . . . ?
Mo1 O3 C7 C1 -172.5(3) . . . . ?
Mo1 O4 C15 N4 -151.5(3) . . . . ?
Mo1 O4 C15 C16 26.8(4) . . . . ?
N1 N2 C8 C9 -1.1(4) . . . . ?
N1 N2 C8 C16 176.4(3) . . . . ?
N1 C7 C1 C2 -158.9(4) . . . . ?
N1 C7 C1 C6 18.3(5) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C43 -179.5(4) . . . . ?
C1 C6 C5 C4 -0.3(5) . . . . ?
C1 C6 C5 C25 179.2(4) . . . . ?
O1D C3D N1D C1D -2.1(8) . . . . ?
O1D C3D N1D C2D 178.8(6) . . . . ?
Mo2 N6 N5 C25 7.7(3) . . . . ?
Mo2 N6 C26 C27 174.7(3) . . . . ?
Mo2 N6 C26 C34 -4.9(3) . . . . ?
Mo2 O7 C25 N5 -10.3(3) . . . . ?
Mo2 O7 C25 C5 172.2(3) . . . . ?
Mo2 O8 C33 N8 178.3(3) . . . . ?
Mo2 O8 C33 C34 1.4(4) . . . . ?
N2 C8 C9 C10 -51.6(5) . . . . ?
N2 C8 C9 C14 126.4(4) . . . . ?
N2 C8 C16 C15 -17.9(5) . . . . ?
N2 C8 C16 C17 164.0(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C43 N9 7.8(4) . . . . ?
C2 C3 C43 O11 -171.5(4) . . . . ?
Mo3 N10 N9 C43 -0.8(2) . . . . ?
Mo3 N10 C44 C45 -171.6(3) . . . . ?
Mo3 N10 C44 C52 9.9(3) . . . . ?
Mo3 O11 C43 C3 178.2(3) . . . . ?
Mo3 O11 C43 N9 -1.0(3) . . . . ?
Mo3 O12 C51 N12 166.5(3) . . . . ?
Mo3 O12 C51 C52 -17.4(3) . . . . ?
N3 N4 C15 O4 176.3(3) . . . . ?
N3 N4 C15 C16 -2.4(3) . . . . ?
N3 N4 C18 C19 154.3(3) . . . . ?
N3 N4 C18 C23 -24.7(4) . . . . ?
N3 C17 C16 C8 176.5(3) . . . . ?
N3 C17 C16 C15 -1.9(4) . . . . ?
C3 C4 C5 C6 -0.5(4) . . . . ?
C3 C4 C5 C25 -180.0(3) . . . . ?
C3 C43 N9 N10 -178.0(3) . . . . ?
O4 C15 N4 C18 0.8(5) . . . . ?
O4 C15 C16 C8 5.5(5) . . . . ?
O4 C15 C16 C17 -176.0(5) . . . . ?
N4 C15 C16 C8 -176.0(3) . . . . ?
N4 C15 C16 C17 2.5(3) . . . . ?
N4 C18 C19 C20 179.6(4) . . . . ?
N4 C18 C23 C22 179.6(3) . . . . ?
C4 C5 C25 N5 -1.0(4) . . . . ?
C4 C5 C25 O7 176.6(3) . . . . ?
N5 N6 C26 C27 -2.9(4) . . . . ?
N5 N6 C26 C34 177.4(3) . . . . ?
N5 C25 C5 C6 179.5(4) . . . . ?
N6 C26 C27 C28 84.5(4) . . . . ?
N6 C26 C27 C32 -88.3(4) . . . . ?
N6 C26 C34 C33 0.1(4) . . . . ?
N6 C26 C34 C35 -170.7(3) . . . . ?
N7 N8 C33 O8 -174.8(3) . . . . ?
N7 N8 C33 C34 2.7(3) . . . . ?
N7 N8 C36 C37 13.9(4) . . . . ?
N7 N8 C36 C41 -165.6(4) . . . . ?
N7 C35 C34 C26 173.5(3) . . . . ?
N7 C35 C34 C33 1.3(3) . . . . ?
O8 C33 N8 C36 -0.1(5) . . . . ?
O8 C33 C34 C26 2.0(5) . . . . ?
O8 C33 C34 C35 174.9(4) . . . . ?
N8 C33 C34 C26 -175.3(3) . . . . ?
N8 C33 C34 C35 -2.4(3) . . . . ?
N8 C36 C37 C38 176.7(4) . . . . ?
N8 C36 C41 C40 -176.1(4) . . . . ?
C8 C9 C10 C11 177.8(5) . . . . ?
C8 C9 C14 C13 -177.7(4) . . . . ?
C8 C16 C17 C24 -7.7(6) . . . . ?
N9 N10 C44 C45 3.6(3) . . . . ?
N9 N10 C44 C52 -175.0(3) . . . . ?
C9 C10 C11 C12 0.6(6) . . . . ?
C9 C14 C13 C12 -1.0(5) . . . . ?
N10 C44 C45 C46 -86.4(4) . . . . ?
N10 C44 C45 C50 94.1(4) . . . . ?
N10 C44 C52 C51 5.1(4) . . . . ?
N10 C44 C52 C53 177.0(3) . . . . ?
C10 C11 C12 C13 -1.2(7) . . . . ?
N11 N12 C51 O12 176.6(3) . . . . ?
N11 N12 C51 C52 -0.3(3) . . . . ?
N11 N12 C54 C55 145.9(3) . . . . ?
N11 N12 C54 C59 -35.4(4) . . . . ?
N11 C53 C52 C44 -173.5(3) . . . . ?
N11 C53 C52 C51 -0.4(3) . . . . ?
C11 C12 C13 C14 1.4(7) . . . . ?
O12 C51 N12 C54 6.1(4) . . . . ?
O12 C51 C52 C44 -2.4(5) . . . . ?
O12 C51 C52 C53 -176.1(4) . . . . ?
N12 C51 C52 C44 174.1(3) . . . . ?
N12 C51 C52 C53 0.4(3) . . . . ?
N12 C54 C55 C56 178.3(4) . . . . ?
N12 C54 C59 C58 -178.9(4) . . . . ?
C15 C16 C17 C24 173.9(3) . . . . ?
C18 C19 C20 C21 1.4(5) . . . . ?
C18 C23 C22 C21 0.2(5) . . . . ?
C19 C20 C21 C22 -0.6(5) . . . . ?
C20 C21 C22 C23 -0.2(5) . . . . ?
C26 C27 C28 C29 -170.8(4) . . . . ?
C26 C27 C32 C31 171.0(4) . . . . ?
C26 C34 C35 C42 -4.8(5) . . . . ?
C27 C28 C29 C30 0.4(5) . . . . ?
C27 C32 C31 C30 -0.7(5) . . . . ?
C28 C29 C30 C31 -3.0(6) . . . . ?
C29 C30 C31 C32 3.1(7) . . . . ?
C33 C34 C35 C42 -176.9(3) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C36 C41 C40 C39 -0.7(6) . . . . ?
C37 C38 C39 C40 3.9(7) . . . . ?
C38 C39 C40 C41 -3.4(7) . . . . ?
C44 C45 C46 C47 -179.5(5) . . . . ?
C44 C45 C50 C49 179.0(3) . . . . ?
C44 C52 C53 C60 6.1(5) . . . . ?
C45 C46 C47 C48 -0.2(6) . . . . ?
C45 C50 C49 C48 1.2(4) . . . . ?
C46 C47 C48 C49 0.9(7) . . . . ?
C47 C48 C49 C50 -1.4(5) . . . . ?
C51 C52 C53 C60 179.2(3) . . . . ?
C54 C55 C56 C57 0.8(5) . . . . ?
C54 C59 C58 C57 0.5(5) . . . . ?
C55 C56 C57 C58 -0.5(5) . . . . ?
C56 C57 C58 C59 -0.1(6) . . . . ?
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
Mo1 H1M 1 2.8636 0.0200 0.0152
O1M H1M 1 0.8500 0.0100 -0.0022
C1M H1M 1 1.8975 0.0200 0.0072
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 461.9 128.8 ?
2 0.500 0.000 1.000 461.9 128.8 ?
