#------------------------------------------------------------------------------
#$Date: 2020-10-06 13:14:03 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257773 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/95/7059539.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_7059539
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, C H4 O'
_chemical_formula_sum            'C20 H26 Mo2 N4 O12'
_chemical_formula_weight         706.33
_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_method           SHELXL-2018/3
_audit_update_record
;
2020-02-10 deposited with the CCDC.	2020-04-27 downloaded from the CCDC.
;
_cell_angle_alpha                112.619(5)
_cell_angle_beta                 98.807(5)
_cell_angle_gamma                94.858(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6337(5)
_cell_length_b                   11.0989(6)
_cell_length_c                   13.1012(8)
_cell_measurement_reflns_used    11688
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.5680
_cell_measurement_theta_min      2.2720
_cell_volume                     1261.91(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.995
_diffrn_measured_fraction_theta_max 0.899
_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  0.0378
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28141
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.040
_diffrn_reflns_theta_min         4.171
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89554
_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            'dark orange'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_description       prism
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.559
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0364
_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)+(0.0401P)²+1.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6868
_reflns_number_total             8570
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj01045f2.cif
_cod_data_source_block           5a_CH3OH
_cod_depositor_comments
;Adding full bibliography for 7059536--7059543.cif.

 Adding full bibliography for 7059536--7059543.cif.
;
_cod_database_code               7059539
_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.
;
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 0.31416(2) 0.23138(2) 0.01273(2) 0.01829(6) Uani 1 1 d . . . . .
Mo2 Mo 0.59107(2) 0.22824(2) 0.38462(2) 0.01956(6) Uani 1 1 d . . . . .
O2 O 0.49938(19) 0.16590(19) 0.03902(15) 0.0205(4) Uani 1 1 d . . . . .
O1 O 0.1344(2) 0.2707(2) 0.05008(16) 0.0242(4) Uani 1 1 d . . . . .
O5 O 0.2818(2) 0.1496(2) -0.13117(15) 0.0239(4) Uani 1 1 d . . . . .
O3 O 0.73219(19) 0.1811(2) 0.47635(16) 0.0266(4) Uani 1 1 d . . . . .
O10 O 0.2265(2) 0.03373(19) 0.00678(16) 0.0232(4) Uani 1 1 d D . . . .
H10O H 0.248(4) -0.032(2) -0.038(2) 0.028 Uiso 1 1 d D U . . .
N4 N 0.7409(2) 0.1746(2) 0.26625(17) 0.0167(4) Uani 1 1 d . . . . .
O7 O 0.4340(2) 0.1944(2) 0.41983(17) 0.0303(5) Uani 1 1 d . . . . .
O9 O 0.8691(2) 0.1917(2) 0.66851(16) 0.0275(4) Uani 1 1 d . . . . .
O4 O 0.3938(2) 0.3866(2) 0.04162(18) 0.0302(4) Uani 1 1 d . . . . .
O11 O 0.5423(2) -0.0056(2) 0.27926(19) 0.0291(4) Uani 1 1 d D . . . .
H11O H 0.603(3) -0.045(3) 0.250(3) 0.035 Uiso 1 1 d D U . . .
O6 O 0.6333(2) 0.3949(2) 0.44506(17) 0.0323(5) Uani 1 1 d . . . . .
O8 O -0.1048(2) 0.3579(2) 0.02141(17) 0.0300(4) Uani 1 1 d . . . . .
N1 N 0.3668(2) 0.2655(2) 0.19796(18) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.4927(2) 0.2245(2) 0.22789(18) 0.0192(4) Uani 1 1 d . . . . .
N3 N 0.6914(2) 0.1537(2) 0.15425(17) 0.0178(4) Uani 1 1 d . . . . .
C7 C 0.2999(3) 0.3281(3) 0.2756(2) 0.0205(5) Uani 1 1 d . . . . .
H7 H 0.341089 0.346375 0.351684 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5616(3) 0.1809(2) 0.1395(2) 0.0180(4) Uani 1 1 d . . . . .
C9 C 0.8710(3) 0.1572(3) 0.2903(2) 0.0194(5) Uani 1 1 d . . . . .
H9 H 0.924053 0.138690 0.232035 0.023 Uiso 1 1 calc R U . . .
C1 C 0.1652(3) 0.3723(2) 0.2534(2) 0.0199(5) Uani 1 1 d . . . . .
C11 C 0.8718(3) 0.1756(3) 0.4860(2) 0.0193(5) Uani 1 1 d . . . . .
C10 C 0.9425(3) 0.1635(3) 0.3973(2) 0.0189(5) Uani 1 1 d . . . . .
C12 C 0.9474(3) 0.1784(3) 0.5880(2) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.1086(3) 0.4438(3) 0.3475(2) 0.0229(5) Uani 1 1 d . . . . .
H6 H 0.158316 0.461780 0.421498 0.027 Uiso 1 1 calc R U . . .
C2 C 0.0897(3) 0.3442(2) 0.1446(2) 0.0202(5) Uani 1 1 d . . . . .
C15 C 1.0882(3) 0.1524(3) 0.4118(2) 0.0233(5) Uani 1 1 d . . . . .
H15 H 1.137026 0.143689 0.352150 0.028 Uiso 1 1 calc R U . . .
O12 O 0.6012(4) 0.6197(3) 0.2135(3) 0.0616(8) Uani 1 1 d D . . . .
H12O H 0.545(5) 0.575(5) 0.147(2) 0.074 Uiso 1 1 d D U . . .
C3 C -0.0413(3) 0.3900(3) 0.1302(2) 0.0220(5) Uani 1 1 d . . . . .
C14 C 1.1604(3) 0.1541(3) 0.5117(2) 0.0263(6) Uani 1 1 d . . . . .
H14 H 1.258279 0.145302 0.520145 0.032 Uiso 1 1 calc R U . . .
C13 C 1.0909(3) 0.1687(3) 0.6006(2) 0.0231(5) Uani 1 1 d . . . . .
H13 H 1.142052 0.172011 0.669887 0.028 Uiso 1 1 calc R U . . .
C5 C -0.0197(3) 0.4879(3) 0.3319(2) 0.0260(5) Uani 1 1 d . . . . .
H5 H -0.057170 0.536983 0.395801 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1754(4) -0.0068(3) 0.0863(3) 0.0336(7) Uani 1 1 d . . . . .
H18A H 0.255313 0.000436 0.145530 0.050 Uiso 1 1 calc R U . . .
H18B H 0.127668 -0.098759 0.048191 0.050 Uiso 1 1 calc R U . . .
H18C H 0.107737 0.049910 0.120170 0.050 Uiso 1 1 calc R U . . .
C4 C -0.0947(3) 0.4615(3) 0.2243(2) 0.0244(5) Uani 1 1 d . . . . .
H4 H -0.182823 0.492462 0.215159 0.029 Uiso 1 1 calc R U . . .
C17 C 0.9441(3) 0.2032(3) 0.7754(2) 0.0320(6) Uani 1 1 d . . . . .
H17A H 0.986547 0.123281 0.765790 0.048 Uiso 1 1 calc R U . . .
H17B H 0.877933 0.213739 0.826972 0.048 Uiso 1 1 calc R U . . .
H17C H 1.019302 0.280327 0.806787 0.048 Uiso 1 1 calc R U . . .
C16 C -0.2317(4) 0.4110(4) 0.0035(3) 0.0460(9) Uani 1 1 d . . . . .
H16A H -0.307643 0.370317 0.027438 0.069 Uiso 1 1 calc R U . . .
H16B H -0.260258 0.392275 -0.076806 0.069 Uiso 1 1 calc R U . . .
H16C H -0.214222 0.506779 0.047703 0.069 Uiso 1 1 calc R U . . .
C20 C 0.5536(6) 0.5852(5) 0.2957(4) 0.0690(14) Uani 1 1 d . . . . .
H20A H 0.615401 0.637771 0.369466 0.104 Uiso 1 1 calc R U . . .
H20B H 0.556216 0.491055 0.276776 0.104 Uiso 1 1 calc R U . . .
H20C H 0.455887 0.602495 0.298409 0.104 Uiso 1 1 calc R U . . .
C19 C 0.4644(5) -0.0904(4) 0.3170(4) 0.0597(12) Uani 1 1 d . . . . .
H19A H 0.518716 -0.086396 0.388143 0.089 Uiso 1 1 calc R U . . .
H19B H 0.448327 -0.181358 0.259914 0.089 Uiso 1 1 calc R U . . .
H19C H 0.372600 -0.061376 0.328748 0.089 Uiso 1 1 calc R U . . .
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
O4 Mo1 O5 105.77(10) . . ?
O4 Mo1 O1 99.08(10) . . ?
O5 Mo1 O1 105.78(9) . . ?
O4 Mo1 O2 93.88(9) . . ?
O5 Mo1 O2 95.05(8) . . ?
O1 Mo1 O2 151.28(8) . . ?
O4 Mo1 O10 169.71(9) . . ?
O5 Mo1 O10 83.86(8) . . ?
O1 Mo1 O10 81.37(8) . . ?
O2 Mo1 O10 81.45(7) . . ?
O4 Mo1 N1 91.71(9) . . ?
O5 Mo1 N1 159.38(9) . . ?
O1 Mo1 N1 81.55(8) . . ?
O2 Mo1 N1 72.50(7) . . ?
O10 Mo1 N1 78.16(7) . . ?
O6 Mo2 O7 105.21(11) . . ?
O6 Mo2 O3 100.54(10) . . ?
O7 Mo2 O3 105.68(9) . . ?
O6 Mo2 N2 93.59(9) . . ?
O7 Mo2 N2 93.71(9) . . ?
O3 Mo2 N2 151.87(8) . . ?
O6 Mo2 N4 101.34(9) . . ?
O7 Mo2 N4 150.10(9) . . ?
O3 Mo2 N4 82.42(8) . . ?
N2 Mo2 N4 70.95(8) . . ?
O6 Mo2 O11 172.74(9) . . ?
O7 Mo2 O11 80.42(9) . . ?
O3 Mo2 O11 82.02(9) . . ?
N2 Mo2 O11 81.35(8) . . ?
N4 Mo2 O11 72.15(7) . . ?
C8 O2 Mo1 121.47(16) . . ?
C2 O1 Mo1 135.42(16) . . ?
C11 O3 Mo2 136.39(17) . . ?
C18 O10 Mo1 133.39(17) . . ?
C18 O10 H10O 105(3) . . ?
Mo1 O10 H10O 118(2) . . ?
C9 N4 N3 115.4(2) . . ?
C9 N4 Mo2 126.31(17) . . ?
N3 N4 Mo2 118.23(14) . . ?
C12 O9 C17 116.4(2) . . ?
C19 O11 Mo2 121.4(2) . . ?
C19 O11 H11O 107(3) . . ?
Mo2 O11 H11O 120(3) . . ?
C3 O8 C16 116.6(2) . . ?
C7 N1 N2 119.2(2) . . ?
C7 N1 Mo1 126.82(17) . . ?
N2 N1 Mo1 113.60(15) . . ?
C8 N2 N1 111.4(2) . . ?
C8 N2 Mo2 118.44(16) . . ?
N1 N2 Mo2 130.13(15) . . ?
C8 N3 N4 111.0(2) . . ?
N1 C7 C1 123.9(2) . . ?
N1 C7 H7 118.1 . . ?
C1 C7 H7 118.1 . . ?
O2 C8 N3 118.7(2) . . ?
O2 C8 N2 120.4(2) . . ?
N3 C8 N2 120.8(2) . . ?
N4 C9 C10 125.8(2) . . ?
N4 C9 H9 117.1 . . ?
C10 C9 H9 117.1 . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 C7 123.3(2) . . ?
C6 C1 C7 117.0(2) . . ?
O3 C11 C10 122.1(2) . . ?
O3 C11 C12 118.1(2) . . ?
C10 C11 C12 119.7(2) . . ?
C11 C10 C15 119.0(2) . . ?
C11 C10 C9 122.6(2) . . ?
C15 C10 C9 118.4(2) . . ?
O9 C12 C13 125.0(2) . . ?
O9 C12 C11 114.9(2) . . ?
C13 C12 C11 120.1(2) . . ?
C5 C6 C1 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
O1 C2 C1 122.9(2) . . ?
O1 C2 C3 117.2(2) . . ?
C1 C2 C3 119.9(2) . . ?
C14 C15 C10 120.5(2) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C20 O12 H12O 111(3) . . ?
O8 C3 C4 125.5(2) . . ?
O8 C3 C2 115.0(2) . . ?
C4 C3 C2 119.5(2) . . ?
C15 C14 C13 120.5(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C6 C5 C4 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
O10 C18 H18A 109.5 . . ?
O10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
O9 C17 H17A 109.5 . . ?
O9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C16 H16A 109.5 . . ?
O8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O12 C20 H20A 109.5 . . ?
O12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O11 C19 H19A 109.5 . . ?
O11 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O11 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 O4 1.698(2) . ?
Mo1 O5 1.7121(18) . ?
Mo1 O1 1.9115(19) . ?
Mo1 O2 2.0136(18) . ?
Mo1 O10 2.2508(19) . ?
Mo1 N1 2.274(2) . ?
Mo2 O6 1.691(2) . ?
Mo2 O7 1.7013(19) . ?
Mo2 O3 1.9160(18) . ?
Mo2 N2 2.109(2) . ?
Mo2 N4 2.228(2) . ?
Mo2 O11 2.388(2) . ?
O2 C8 1.301(3) . ?
O1 C2 1.352(3) . ?
O3 C11 1.340(3) . ?
O10 C18 1.418(3) . ?
O10 H10O 0.808(18) . ?
N4 C9 1.294(3) . ?
N4 N3 1.392(3) . ?
O9 C12 1.359(3) . ?
O9 C17 1.427(3) . ?
O11 C19 1.430(4) . ?
O11 H11O 0.810(18) . ?
O8 C3 1.355(3) . ?
O8 C16 1.427(3) . ?
N1 C7 1.291(3) . ?
N1 N2 1.385(3) . ?
N2 C8 1.369(3) . ?
N3 C8 1.315(3) . ?
C7 C1 1.452(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.437(3) . ?
C9 H9 0.9500 . ?
C1 C2 1.400(4) . ?
C1 C6 1.404(4) . ?
C11 C10 1.404(3) . ?
C11 C12 1.408(3) . ?
C10 C15 1.410(3) . ?
C12 C13 1.385(3) . ?
C6 C5 1.383(4) . ?
C6 H6 0.9500 . ?
C2 C3 1.413(3) . ?
C15 C14 1.378(4) . ?
C15 H15 0.9500 . ?
O12 C20 1.399(5) . ?
O12 H12O 0.881(19) . ?
C3 C4 1.388(4) . ?
C14 C13 1.393(4) . ?
C14 H14 0.9500 . ?
C13 H13 0.9500 . ?
C5 C4 1.389(4) . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C4 H4 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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
C7 N1 N2 C8 -169.4(2) . . . . ?
Mo1 N1 N2 C8 4.3(3) . . . . ?
C7 N1 N2 Mo2 7.6(3) . . . . ?
Mo1 N1 N2 Mo2 -178.71(12) . . . . ?
C9 N4 N3 C8 -176.4(2) . . . . ?
Mo2 N4 N3 C8 5.3(3) . . . . ?
N2 N1 C7 C1 -178.2(2) . . . . ?
Mo1 N1 C7 C1 9.0(4) . . . . ?
Mo1 O2 C8 N3 -170.38(17) . . . . ?
Mo1 O2 C8 N2 9.6(3) . . . . ?
N4 N3 C8 O2 -179.7(2) . . . . ?
N4 N3 C8 N2 0.4(3) . . . . ?
N1 N2 C8 O2 -8.7(3) . . . . ?
Mo2 N2 C8 O2 173.88(18) . . . . ?
N1 N2 C8 N3 171.2(2) . . . . ?
Mo2 N2 C8 N3 -6.2(3) . . . . ?
N3 N4 C9 C10 -175.2(2) . . . . ?
Mo2 N4 C9 C10 3.0(4) . . . . ?
N1 C7 C1 C2 4.1(4) . . . . ?
N1 C7 C1 C6 -177.5(3) . . . . ?
Mo2 O3 C11 C10 -23.0(4) . . . . ?
Mo2 O3 C11 C12 158.9(2) . . . . ?
O3 C11 C10 C15 -177.2(3) . . . . ?
C12 C11 C10 C15 0.9(4) . . . . ?
O3 C11 C10 C9 0.6(4) . . . . ?
C12 C11 C10 C9 178.7(2) . . . . ?
N4 C9 C10 C11 7.2(4) . . . . ?
N4 C9 C10 C15 -175.0(3) . . . . ?
C17 O9 C12 C13 3.4(4) . . . . ?
C17 O9 C12 C11 -176.3(2) . . . . ?
O3 C11 C12 O9 -2.4(4) . . . . ?
C10 C11 C12 O9 179.4(2) . . . . ?
O3 C11 C12 C13 177.9(2) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C2 C1 C6 C5 -1.2(4) . . . . ?
C7 C1 C6 C5 -179.6(2) . . . . ?
Mo1 O1 C2 C1 -26.0(4) . . . . ?
Mo1 O1 C2 C3 155.8(2) . . . . ?
C6 C1 C2 O1 -176.9(2) . . . . ?
C7 C1 C2 O1 1.4(4) . . . . ?
C6 C1 C2 C3 1.2(4) . . . . ?
C7 C1 C2 C3 179.5(2) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C9 C10 C15 C14 -178.2(3) . . . . ?
C16 O8 C3 C4 4.9(4) . . . . ?
C16 O8 C3 C2 -175.3(3) . . . . ?
O1 C2 C3 O8 -2.3(4) . . . . ?
C1 C2 C3 O8 179.6(2) . . . . ?
O1 C2 C3 C4 177.5(2) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C10 C15 C14 C13 -0.9(4) . . . . ?
O9 C12 C13 C14 179.4(3) . . . . ?
C11 C12 C13 C14 -1.0(4) . . . . ?
C15 C14 C13 C12 1.6(4) . . . . ?
C1 C6 C5 C4 0.6(4) . . . . ?
O8 C3 C4 C5 179.8(3) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C6 C5 C4 C3 -0.1(4) . . . . ?
