#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:14:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059537.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_7059537
loop_
_publ_author_name
'Topić, Edi'
'Pisk, Jana'
'Agustin, Dominique'
'Jendrlin, Martin'
'Cvijanović, Danijela'
'Vrdoljak, Višnja'
'Rubčić, Mirta'
_publ_section_title
;
 Discrete and polymeric ensembles based on dinuclear molybdenum(vi)
 building blocks with adaptive carbohydrazide ligands: from the design to
 catalytic epoxidation
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8085
_journal_page_last               8097
_journal_paper_doi               10.1039/D0NJ01045F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C19 H22 Mo2 N4 O11, 0.64(C O)'
_chemical_formula_sum            'C19.64 H22 Mo2 N4 O11.64'
_chemical_formula_weight         692.21
_chemical_name_systematic
'2,2'-(carbonylbis(hydrazin-2-yl-1-ylidenemethylylidene))di(3-methoxyphenolato))bis(methanol)tetraoxo-di-molybdenum(vi)methanol solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.516(5)
_cell_angle_beta                 98.637(4)
_cell_angle_gamma                97.085(5)
_cell_formula_units_Z            2
_cell_length_a                   7.4466(4)
_cell_length_b                   13.8570(9)
_cell_length_c                   14.0640(8)
_cell_measurement_reflns_used    4165
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.1060
_cell_measurement_theta_min      2.8320
_cell_volume                     1299.16(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3426
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0916
_diffrn_reflns_av_unetI/netI     0.1160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22707
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.500
_diffrn_reflns_theta_min         2.710
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       prism
_exptl_crystal_F_000             689.9
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7244
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+0.9217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4564
_reflns_number_total             7246
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01045f2.cif
_cod_data_source_block           5a_064_CH3OH
_cod_depositor_comments
;Adding full bibliography for 7059536--7059543.cif.

 Adding full bibliography for 7059536--7059543.cif.
;
_cod_original_cell_volume        1299.16(14)
_cod_database_code               7059537
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2. Restrained distances
 Mo2-O7B
 1.7 with sigma of 0.005
 Mo2-O7A
 1.7 with sigma of 0.005
 Mo2-O6B
 1.7 with sigma of 0.005
 Mo2-O6A
 1.7 with sigma of 0.005
 Mo2-O11B
 2.3 with sigma of 0.01
 O11A-C19A
 1.4 with sigma of 0.02
 O11B-C19B
 1.4 with sigma of 0.02
 O10-H10
 0.84 with sigma of 0.01
 O11A-H11A
 0.84 with sigma of 0.01
 O11B-H11B
 0.84 with sigma of 0.01
 O12A-C20A
 1.4 with sigma of 0.02
 O12B-C20B
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Mo2) = Uanis(O11B) = Uanis(C19B)
Uanis(Mo2) = Uanis(O7B)
Uanis(Mo2) = Uanis(O7A)
Uanis(Mo2) = Uanis(O6B)
Uanis(Mo2) = Uanis(O6A)
4. Others
 Sof(O6B)=Sof(O11B)=Sof(C19B)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(O7B)=Sof(H11B)=
 1-FVAR(1)
 Sof(O7A)=Sof(O11A)=Sof(O6A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(H11A)=
 FVAR(1)
 Fixed Sof: O12A(0.32) C20B(0.32) O12B(0.32) C20A(0.32)
5.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C13(H13), C7(H7), C9(H9), C6(H6), C4(H4), C5(H5)
5.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C19A(H19A,H19B,
 H19C), C19B(H19D,H19E,H19F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.50089(7) 0.27208(4) 0.80964(4) 0.02112(14) Uani 1 1 d . . . . .
Mo2 Mo 0.75539(7) 0.61865(4) 0.76870(4) 0.02442(14) Uani 1 1 d D . . . .
O2 O 0.6307(6) 0.4153(3) 0.9233(3) 0.0273(9) Uani 1 1 d . . . . .
O1 O 0.3396(5) 0.1873(3) 0.6751(3) 0.0248(9) Uani 1 1 d . . . . .
O10 O 0.2584(6) 0.3570(3) 0.8280(3) 0.0303(10) Uani 1 1 d D . . . .
H10 H 0.243(9) 0.387(4) 0.890(2) 0.036 Uiso 1 1 d DR . . . .
O5 O 0.4265(6) 0.2231(3) 0.8948(3) 0.0316(10) Uani 1 1 d . . . . .
O9 O 1.0375(6) 0.9188(3) 0.7774(3) 0.0321(10) Uani 1 1 d . . . . .
O8 O 0.2216(6) -0.0057(3) 0.5309(3) 0.0300(10) Uani 1 1 d . . . . .
O4 O 0.6952(6) 0.2237(3) 0.7828(3) 0.0325(10) Uani 1 1 d . . . . .
O3 O 0.8617(6) 0.7663(3) 0.8147(4) 0.0334(10) Uani 1 1 d . . . . .
N3 N 0.7952(8) 0.5817(4) 0.9785(4) 0.0317(13) Uani 1 1 d . . . . .
N2 N 0.6463(7) 0.4868(4) 0.7988(4) 0.0231(10) Uani 1 1 d . . . . .
N4 N 0.8582(7) 0.6557(4) 0.9395(4) 0.0265(11) Uani 1 1 d . . . . .
N1 N 0.5611(6) 0.3843(3) 0.7299(4) 0.0203(10) Uani 1 1 d . . . . .
C8 C 0.6913(8) 0.4955(5) 0.9005(5) 0.0274(14) Uani 1 1 d . . . . .
C15 C 1.2022(8) 0.9052(4) 1.0665(5) 0.0258(13) Uani 1 1 d . . . . .
H15 H 1.239248 0.900402 1.131985 0.031 Uiso 1 1 calc R . . . .
C10 C 1.0586(8) 0.8271(4) 0.9879(5) 0.0258(13) Uani 1 1 d . . . . .
C14 C 1.2898(8) 0.9889(4) 1.0487(5) 0.0273(13) Uani 1 1 d . . . . .
H14 H 1.384027 1.042476 1.103009 0.033 Uiso 1 1 calc R . . . .
O7A O 0.5703(7) 0.5970(4) 0.6719(4) 0.02442(14) Uani 0.677(5) 1 d D . P A 1
C13 C 1.2409(8) 0.9954(5) 0.9517(5) 0.0276(13) Uani 1 1 d . . . . .
H13 H 1.305535 1.051754 0.939605 0.033 Uiso 1 1 calc R . . . .
C2 C 0.3654(8) 0.1699(4) 0.5763(4) 0.0225(12) Uani 1 1 d . . . . .
C12 C 1.0983(8) 0.9201(4) 0.8726(5) 0.0255(13) Uani 1 1 d . . . . .
C11 C 1.0048(8) 0.8354(5) 0.8917(5) 0.0263(13) Uani 1 1 d . . . . .
C17 C 1.1384(10) 0.9963(5) 0.7515(6) 0.0405(17) Uani 1 1 d . . . . .
H17A H 1.137650 1.067864 0.802972 0.061 Uiso 1 1 calc GR . . . .
H17B H 1.080462 0.988202 0.680879 0.061 Uiso 1 1 calc GR . . . .
H17C H 1.266540 0.986052 0.753006 0.061 Uiso 1 1 calc GR . . . .
C1 C 0.4485(8) 0.2511(4) 0.5520(5) 0.0247(12) Uani 1 1 d . . . . .
C7 C 0.5318(8) 0.3583(4) 0.6308(5) 0.0256(13) Uani 1 1 d . . . . .
H7 H 0.566332 0.411998 0.606935 0.031 Uiso 1 1 calc R . . . .
O11A O 0.5432(9) 0.6969(5) 0.8760(5) 0.0304(16) Uani 0.677(5) 1 d D . P A 1
C9 C 0.9751(9) 0.7403(5) 1.0095(5) 0.0280(14) Uani 1 1 d . . . . .
H9 H 1.007187 0.744814 1.079280 0.034 Uiso 1 1 calc R . . . .
C6 C 0.4564(9) 0.2279(5) 0.4463(5) 0.0355(15) Uani 1 1 d . . . . .
H6 H 0.508039 0.283098 0.428186 0.043 Uiso 1 1 calc R . . . .
C4 C 0.3139(9) 0.0466(5) 0.3955(5) 0.0347(15) Uani 1 1 d . . . . .
H4 H 0.271113 -0.023552 0.342204 0.042 Uiso 1 1 calc R . . . .
C18 C 0.1270(10) 0.3745(6) 0.7576(5) 0.0447(18) Uani 1 1 d . . . . .
H18A H 0.160070 0.350989 0.688507 0.067 Uiso 1 1 calc GR . . . .
H18B H 0.124197 0.450729 0.783942 0.067 Uiso 1 1 calc GR . . . .
H18C H 0.004577 0.334265 0.750960 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.2987(8) 0.0666(5) 0.4970(5) 0.0258(13) Uani 1 1 d . . . . .
C16 C 0.1480(9) -0.1128(5) 0.4516(5) 0.0350(15) Uani 1 1 d . . . . .
H16A H 0.057424 -0.110377 0.394641 0.052 Uiso 1 1 calc GR . . . .
H16B H 0.087462 -0.155937 0.483391 0.052 Uiso 1 1 calc GR . . . .
H16C H 0.249175 -0.144501 0.422959 0.052 Uiso 1 1 calc GR . . . .
C5 C 0.3911(9) 0.1274(5) 0.3691(5) 0.0393(17) Uani 1 1 d . . . . .
H5 H 0.398198 0.112716 0.298181 0.047 Uiso 1 1 calc R . . . .
O6A O 0.9193(7) 0.5562(5) 0.7148(5) 0.02442(14) Uani 0.677(5) 1 d D . P A 1
C19A C 0.3464(13) 0.6644(12) 0.8468(10) 0.063(4) Uani 0.677(5) 1 d D . P A 1
H19A H 0.310207 0.610172 0.774194 0.094 Uiso 0.677(5) 1 calc GR . P A 1
H19B H 0.290316 0.726122 0.851952 0.094 Uiso 0.677(5) 1 calc GR . P A 1
H19C H 0.303377 0.634654 0.894275 0.094 Uiso 0.677(5) 1 calc GR . P A 1
O6B O 0.9566(11) 0.5785(10) 0.7429(11) 0.02442(14) Uani 0.323(5) 1 d D . P A 2
O11B O 0.4841(13) 0.6715(9) 0.7898(10) 0.02442(14) Uani 0.323(5) 1 d D . P A 2
C19B C 0.415(3) 0.7121(15) 0.8796(14) 0.02442(14) Uani 0.323(5) 1 d D . P A 2
H19D H 0.499310 0.710438 0.939207 0.037 Uiso 0.323(5) 1 calc GR . P A 2
H19E H 0.292834 0.668846 0.868977 0.037 Uiso 0.323(5) 1 calc GR . P A 2
H19F H 0.402339 0.785789 0.894437 0.037 Uiso 0.323(5) 1 calc GR . P A 2
O7B O 0.6417(17) 0.5774(9) 0.6399(5) 0.02442(14) Uani 0.323(5) 1 d D . P A 2
O12A O 0.844(2) 0.5835(11) 0.4840(12) 0.044(4) Uiso 0.32 1 d D . P B 2
C20B C 1.087(3) 0.6795(17) 0.5823(17) 0.035(5) Uiso 0.32 1 d D . P C 1
O12B O 1.2233(19) 0.6289(11) 0.6187(12) 0.042(4) Uiso 0.32 1 d D . P C 1
C20A C 1.016(2) 0.6476(15) 0.5362(16) 0.030(4) Uiso 0.32 1 d D . P B 2
H11A H 0.574(14) 0.725(8) 0.9421(11) 0.045 Uiso 0.677(5) 1 d DR . P A 1
H11B H 0.41(2) 0.677(15) 0.740(9) 0.045 Uiso 0.323(5) 1 d DR . P A 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'
Mo Mo -1.6832 0.6857 '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'
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
O2 Mo1 O10 80.12(16) . . ?
O2 Mo1 N1 72.41(16) . . ?
O1 Mo1 O2 150.56(16) . . ?
O1 Mo1 O10 80.56(16) . . ?
O1 Mo1 N1 82.09(16) . . ?
O10 Mo1 N1 78.39(15) . . ?
O5 Mo1 O2 94.77(18) . . ?
O5 Mo1 O1 105.56(18) . . ?
O5 Mo1 O10 85.35(17) . . ?
O5 Mo1 N1 160.72(18) . . ?
O4 Mo1 O2 96.78(19) . . ?
O4 Mo1 O1 97.73(19) . . ?
O4 Mo1 O10 168.46(17) . . ?
O4 Mo1 O5 106.0(2) . . ?
O4 Mo1 N1 90.07(17) . . ?
O3 Mo2 N2 151.60(18) . . ?
O3 Mo2 N4 81.98(17) . . ?
O3 Mo2 O11A 80.5(2) . . ?
O3 Mo2 O11B 86.3(3) . . ?
N2 Mo2 N4 71.36(17) . . ?
N2 Mo2 O11A 80.4(2) . . ?
N2 Mo2 O11B 86.4(3) . . ?
N4 Mo2 O11A 67.5(2) . . ?
N4 Mo2 O11B 95.0(3) . . ?
O7A Mo2 O3 103.8(2) . . ?
O7A Mo2 N2 93.7(2) . . ?
O7A Mo2 N4 146.6(3) . . ?
O7A Mo2 O11A 80.8(3) . . ?
O6A Mo2 O3 103.2(3) . . ?
O6A Mo2 N2 91.6(3) . . ?
O6A Mo2 N4 101.2(3) . . ?
O6A Mo2 O7A 109.2(3) . . ?
O6A Mo2 O11A 167.7(3) . . ?
O6B Mo2 O3 93.4(5) . . ?
O6B Mo2 N2 95.9(5) . . ?
O6B Mo2 N4 89.5(5) . . ?
O6B Mo2 O11B 175.4(6) . . ?
O6B Mo2 O7B 96.9(6) . . ?
O7B Mo2 O3 105.6(4) . . ?
O7B Mo2 N2 99.8(4) . . ?
O7B Mo2 N4 169.7(4) . . ?
O7B Mo2 O11B 78.8(6) . . ?
C8 O2 Mo1 121.5(4) . . ?
C2 O1 Mo1 130.0(3) . . ?
Mo1 O10 H10 116(4) . . ?
C18 O10 Mo1 133.6(4) . . ?
C18 O10 H10 110(4) . . ?
C12 O9 C17 116.9(5) . . ?
C3 O8 C16 116.6(5) . . ?
C11 O3 Mo2 134.7(4) . . ?
C8 N3 N4 109.8(5) . . ?
N1 N2 Mo2 130.3(3) . . ?
C8 N2 Mo2 117.3(4) . . ?
C8 N2 N1 111.5(4) . . ?
N3 N4 Mo2 118.5(4) . . ?
C9 N4 Mo2 127.2(4) . . ?
C9 N4 N3 114.3(5) . . ?
N2 N1 Mo1 114.1(3) . . ?
C7 N1 Mo1 125.8(4) . . ?
C7 N1 N2 120.0(4) . . ?
O2 C8 N3 117.2(5) . . ?
O2 C8 N2 119.9(5) . . ?
N3 C8 N2 122.9(5) . . ?
C10 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.2(6) . . ?
C15 C10 C9 117.9(6) . . ?
C11 C10 C15 119.3(5) . . ?
C11 C10 C9 122.8(6) . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.7(6) . . ?
C13 C14 H14 119.7 . . ?
C14 C13 H13 119.7 . . ?
C12 C13 C14 120.5(5) . . ?
C12 C13 H13 119.7 . . ?
O1 C2 C1 122.3(5) . . ?
O1 C2 C3 117.4(5) . . ?
C1 C2 C3 120.2(5) . . ?
O9 C12 C13 125.9(5) . . ?
O9 C12 C11 115.2(5) . . ?
C13 C12 C11 118.9(6) . . ?
O3 C11 C10 122.5(5) . . ?
O3 C11 C12 117.1(5) . . ?
C10 C11 C12 120.4(6) . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C1 C7 123.4(5) . . ?
C2 C1 C6 118.5(5) . . ?
C6 C1 C7 118.0(5) . . ?
N1 C7 C1 123.9(5) . . ?
N1 C7 H7 118.1 . . ?
C1 C7 H7 118.1 . . ?
Mo2 O11A H11A 122(7) . . ?
C19A O11A Mo2 125.1(7) . . ?
C19A O11A H11A 108(7) . . ?
N4 C9 C10 124.3(6) . . ?
N4 C9 H9 117.8 . . ?
C10 C9 H9 117.8 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.2(6) . . ?
C5 C6 H6 119.4 . . ?
C3 C4 H4 119.4 . . ?
C3 C4 C5 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
O10 C18 H18A 109.5 . . ?
O10 C18 H18B 109.5 . . ?
O10 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O8 C3 C2 114.6(5) . . ?
O8 C3 C4 126.0(5) . . ?
C4 C3 C2 119.4(5) . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C5 C4 119.4(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
O11A C19A H19A 109.5 . . ?
O11A C19A H19B 109.5 . . ?
O11A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
Mo2 O11B H11B 121(10) . . ?
C19B O11B Mo2 130.1(13) . . ?
C19B O11B H11B 109(10) . . ?
O11B C19B H19D 109.5 . . ?
O11B C19B H19E 109.5 . . ?
O11B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 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 O2 2.016(4) . ?
Mo1 O1 1.916(4) . ?
Mo1 O10 2.268(4) . ?
Mo1 O5 1.712(4) . ?
Mo1 O4 1.701(4) . ?
Mo1 N1 2.278(4) . ?
Mo2 O3 1.915(4) . ?
Mo2 N2 2.123(4) . ?
Mo2 N4 2.241(5) . ?
Mo2 O7A 1.693(4) . ?
Mo2 O11A 2.416(6) . ?
Mo2 O6A 1.688(4) . ?
Mo2 O6B 1.703(5) . ?
Mo2 O11B 2.255(8) . ?
Mo2 O7B 1.718(5) . ?
O2 C8 1.316(6) . ?
O1 C2 1.364(6) . ?
O10 H10 0.840(10) . ?
O10 C18 1.396(7) . ?
O9 C12 1.341(7) . ?
O9 C17 1.425(6) . ?
O8 C3 1.366(7) . ?
O8 C16 1.447(7) . ?
O3 C11 1.354(7) . ?
N3 N4 1.402(6) . ?
N3 C8 1.320(8) . ?
N2 N1 1.378(6) . ?
N2 C8 1.374(7) . ?
N4 C9 1.307(7) . ?
N1 C7 1.274(7) . ?
C15 H15 0.9500 . ?
C15 C10 1.407(8) . ?
C15 C14 1.386(7) . ?
C10 C11 1.404(8) . ?
C10 C9 1.442(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.399(8) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(8) . ?
C2 C1 1.397(8) . ?
C2 C3 1.405(8) . ?
C12 C11 1.425(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C1 C7 1.458(8) . ?
C1 C6 1.408(8) . ?
C7 H7 0.9500 . ?
O11A C19A 1.426(11) . ?
O11A H11A 0.840(10) . ?
C9 H9 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.368(9) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(8) . ?
C4 C5 1.394(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C5 H5 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
O11B C19B 1.380(16) . ?
O11B H11B 0.840(10) . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
O12A C20A 1.379(16) . ?
C20B O12B 1.440(16) . ?
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 O2 C8 N3 -171.4(4) . . . . ?
Mo1 O2 C8 N2 8.2(7) . . . . ?
Mo1 O1 C2 C1 -41.1(7) . . . . ?
Mo1 O1 C2 C3 141.2(4) . . . . ?
Mo1 N1 C7 C1 1.9(8) . . . . ?
Mo2 O3 C11 C10 -31.3(8) . . . . ?
Mo2 O3 C11 C12 150.2(4) . . . . ?
Mo2 N2 N1 Mo1 173.7(2) . . . . ?
Mo2 N2 N1 C7 -2.7(7) . . . . ?
Mo2 N2 C8 O2 -178.6(4) . . . . ?
Mo2 N2 C8 N3 1.0(8) . . . . ?
Mo2 N4 C9 C10 0.7(8) . . . . ?
O1 C2 C1 C7 6.4(9) . . . . ?
O1 C2 C1 C6 -175.1(5) . . . . ?
O1 C2 C3 O8 -2.6(7) . . . . ?
O1 C2 C3 C4 177.0(5) . . . . ?
O9 C12 C11 O3 -2.7(8) . . . . ?
O9 C12 C11 C10 178.8(5) . . . . ?
N3 N4 C9 C10 180.0(5) . . . . ?
N2 N1 C7 C1 177.8(5) . . . . ?
N4 N3 C8 O2 175.8(5) . . . . ?
N4 N3 C8 N2 -3.8(8) . . . . ?
N1 N2 C8 O2 -8.8(7) . . . . ?
N1 N2 C8 N3 170.8(5) . . . . ?
C8 N3 N4 Mo2 4.8(6) . . . . ?
C8 N3 N4 C9 -174.6(5) . . . . ?
C8 N2 N1 Mo1 5.6(5) . . . . ?
C8 N2 N1 C7 -170.8(5) . . . . ?
C15 C10 C11 O3 -176.6(5) . . . . ?
C15 C10 C11 C12 1.9(8) . . . . ?
C15 C10 C9 N4 -170.7(5) . . . . ?
C15 C14 C13 C12 2.5(9) . . . . ?
C10 C15 C14 C13 -1.9(9) . . . . ?
C14 C15 C10 C11 -0.2(8) . . . . ?
C14 C15 C10 C9 178.5(5) . . . . ?
C14 C13 C12 O9 179.0(5) . . . . ?
C14 C13 C12 C11 -0.9(8) . . . . ?
C13 C12 C11 O3 177.2(5) . . . . ?
C13 C12 C11 C10 -1.3(8) . . . . ?
C2 C1 C7 N1 10.6(9) . . . . ?
C2 C1 C6 C5 -2.5(9) . . . . ?
C11 C10 C9 N4 8.0(9) . . . . ?
C17 O9 C12 C13 5.7(8) . . . . ?
C17 O9 C12 C11 -174.4(5) . . . . ?
C1 C2 C3 O8 179.6(5) . . . . ?
C1 C2 C3 C4 -0.8(9) . . . . ?
C1 C6 C5 C4 0.5(10) . . . . ?
C7 C1 C6 C5 176.1(6) . . . . ?
C9 C10 C11 O3 4.7(9) . . . . ?
C9 C10 C11 C12 -176.9(5) . . . . ?
C6 C1 C7 N1 -167.9(6) . . . . ?
C3 C2 C1 C7 -175.9(5) . . . . ?
C3 C2 C1 C6 2.6(9) . . . . ?
C3 C4 C5 C6 1.4(10) . . . . ?
C16 O8 C3 C2 178.9(5) . . . . ?
C16 O8 C3 C4 -0.7(8) . . . . ?
C5 C4 C3 O8 178.3(6) . . . . ?
C5 C4 C3 C2 -1.3(9) . . . . ?
