#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:26:41 +0300 (Fri, 05 May 2023) $
#$Revision: 283095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/14/7131417.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_7131417
loop_
_publ_author_name
'Masero, Fabio'
'Mougel, Victor'
_publ_section_title
;
 Molybdenum(IV) β-diketonate complexes as highly active catalysts
 for allylic substitution reactions.
;
_journal_issue                   31
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4636
_journal_page_last               4639
_journal_paper_doi               10.1039/d3cc00572k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety         'C35 H27 Cl2 Mo N O4'
_chemical_formula_sum            'C35 H27 Cl2 Mo N O4'
_chemical_formula_weight         692.41
_chemical_name_systematic
'Molybdenum bis(benzoylmethanate) dichloride pyridine'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-02
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-02 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.7610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6472(5)
_cell_length_b                   18.5664(6)
_cell_length_c                   11.5099(3)
_cell_measurement_reflns_used    9806
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      36.21
_cell_measurement_theta_min      2.82
_cell_volume                     3026.77(16)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            84193
_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         27.103
_diffrn_reflns_theta_min         2.133
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6904
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0792 before and 0.0597 after correction.
The Ratio of minimum to maximum transmission is 0.9241.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_recrystallization_method
'from pyridine/pentane at - 35 degree Celsius.'
_exptl_crystal_size_max          0.377
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.093
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0224
_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)+(0.0163P)²+3.4154P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5957
_reflns_number_total             6686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00572k2.cif
_cod_data_source_block           fma-414-1-2nd
_cod_depositor_comments
'Adding full bibliography for 7131417--7131422.cif.'
_cod_database_code               7131417
_shelx_shelxl_version_number     2019/1
_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.
;
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.791
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C23(H23),
  C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C34(H34), C36(H36)
;
_olex2_date_sample_data_collection 2021-03-24
_olex2_date_sample_submission    2021-03-24
_olex2_submission_original_sample_id FMA_414
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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
Mo01 Mo 0.71665(2) 0.52919(2) 0.27391(2) 0.01003(4) Uani 1 1 d . . . . .
Cl1 Cl 0.62769(3) 0.43967(2) 0.34977(3) 0.01527(8) Uani 1 1 d . . . . .
Cl2 Cl 0.80447(3) 0.61736(2) 0.19447(4) 0.01692(8) Uani 1 1 d . . . . .
O1 O 0.81194(8) 0.53994(6) 0.44044(10) 0.0151(2) Uani 1 1 d . . . . .
O2 O 0.81259(8) 0.44680(6) 0.27410(10) 0.0136(2) Uani 1 1 d . . . . .
O3 O 0.58981(8) 0.57452(6) 0.18542(10) 0.0132(2) Uani 1 1 d . . . . .
O4 O 0.69162(8) 0.48400(6) 0.10511(10) 0.0135(2) Uani 1 1 d . . . . .
N2 N 0.67330(10) 0.61647(8) 0.38925(12) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.84351(13) 0.57248(9) 0.68249(15) 0.0185(3) Uani 1 1 d . . . . .
H1 H 0.787878 0.591766 0.630415 0.022 Uiso 1 1 calc R U . . .
C2 C 0.87287(14) 0.59639(10) 0.80033(16) 0.0241(4) Uani 1 1 d . . . . .
H2 H 0.836835 0.631497 0.829129 0.029 Uiso 1 1 calc R U . . .
C3 C 0.95475(14) 0.56909(10) 0.87617(16) 0.0241(4) Uani 1 1 d . . . . .
H3 H 0.974971 0.585870 0.956626 0.029 Uiso 1 1 calc R U . . .
C4 C 1.00718(13) 0.51741(10) 0.83494(15) 0.0202(4) Uani 1 1 d . . . . .
H4 H 1.063310 0.498932 0.887084 0.024 Uiso 1 1 calc R U . . .
C5 C 0.97773(12) 0.49264(9) 0.71754(15) 0.0154(3) Uani 1 1 d . . . . .
H5 H 1.013489 0.456925 0.689673 0.019 Uiso 1 1 calc R U . . .
C6 C 0.89555(12) 0.52011(9) 0.64017(14) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.86250(11) 0.49473(9) 0.51410(14) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.88637(12) 0.42731(9) 0.47930(15) 0.0157(3) Uani 1 1 d . . . . .
H8 H 0.916863 0.393454 0.538402 0.019 Uiso 1 1 calc R U . . .
C9 C 0.86584(11) 0.40898(8) 0.35802(14) 0.0129(3) Uani 1 1 d . . . . .
C10 C 0.90740(11) 0.34361(9) 0.31698(15) 0.0141(3) Uani 1 1 d . . . . .
C11 C 0.98549(12) 0.30836(9) 0.38969(16) 0.0187(3) Uani 1 1 d . . . . .
H11 H 1.013533 0.325984 0.468162 0.022 Uiso 1 1 calc R U . . .
C12 C 1.02224(13) 0.24774(10) 0.34780(17) 0.0227(4) Uani 1 1 d . . . . .
H12 H 1.074947 0.223683 0.398046 0.027 Uiso 1 1 calc R U . . .
C13 C 0.98241(13) 0.22199(10) 0.23279(17) 0.0236(4) Uani 1 1 d . . . . .
H13 H 1.007928 0.180560 0.204179 0.028 Uiso 1 1 calc R U . . .
C14 C 0.90512(13) 0.25709(10) 0.15981(17) 0.0231(4) Uani 1 1 d . . . . .
H14 H 0.877611 0.239630 0.081087 0.028 Uiso 1 1 calc R U . . .
C15 C 0.86810(12) 0.31745(9) 0.20153(16) 0.0188(3) Uani 1 1 d . . . . .
H15 H 0.815356 0.341315 0.151003 0.023 Uiso 1 1 calc R U . . .
C16 C 0.46962(12) 0.68879(9) 0.15660(14) 0.0154(3) Uani 1 1 d . . . . .
H16 H 0.505790 0.676387 0.234899 0.018 Uiso 1 1 calc R U . . .
C17 C 0.40609(13) 0.74514(9) 0.14166(15) 0.0182(3) Uani 1 1 d . . . . .
H17 H 0.400018 0.772028 0.209522 0.022 Uiso 1 1 calc R U . . .
C18 C 0.35107(12) 0.76273(9) 0.02813(16) 0.0187(3) Uani 1 1 d . . . . .
H18 H 0.307308 0.801415 0.018237 0.022 Uiso 1 1 calc R U . . .
C19 C 0.36033(12) 0.72356(10) -0.07063(15) 0.0192(4) Uani 1 1 d . . . . .
H19 H 0.322338 0.735257 -0.148301 0.023 Uiso 1 1 calc R U . . .
C20 C 0.42481(12) 0.66724(9) -0.05703(14) 0.0153(3) Uani 1 1 d . . . . .
H20 H 0.430629 0.640605 -0.125253 0.018 Uiso 1 1 calc R U . . .
C21 C 0.48107(11) 0.64980(8) 0.05699(14) 0.0125(3) Uani 1 1 d . . . . .
C22 C 0.55638(11) 0.59431(8) 0.07514(14) 0.0120(3) Uani 1 1 d . . . . .
C23 C 0.58914(12) 0.56690(9) -0.01890(14) 0.0150(3) Uani 1 1 d . . . . .
H23 H 0.568006 0.587280 -0.096859 0.018 Uiso 1 1 calc R U . . .
C24 C 0.65285(11) 0.50967(9) 0.00019(14) 0.0128(3) Uani 1 1 d . . . . .
C25 C 0.68014(12) 0.47300(9) -0.10086(14) 0.0139(3) Uani 1 1 d . . . . .
C26 C 0.62727(12) 0.48012(9) -0.22018(15) 0.0169(3) Uani 1 1 d . . . . .
H26 H 0.571572 0.508630 -0.238644 0.020 Uiso 1 1 calc R U . . .
C27 C 0.65635(13) 0.44548(10) -0.31135(15) 0.0205(4) Uani 1 1 d . . . . .
H27 H 0.620544 0.450473 -0.392285 0.025 Uiso 1 1 calc R U . . .
C28 C 0.73756(13) 0.40354(10) -0.28492(16) 0.0213(4) Uani 1 1 d . . . . .
H28 H 0.757059 0.379876 -0.347742 0.026 Uiso 1 1 calc R U . . .
C29 C 0.79025(13) 0.39615(10) -0.16690(16) 0.0215(4) Uani 1 1 d . . . . .
H29 H 0.845750 0.367411 -0.148881 0.026 Uiso 1 1 calc R U . . .
C30 C 0.76172(12) 0.43083(9) -0.07515(15) 0.0176(3) Uani 1 1 d . . . . .
H30 H 0.797949 0.425817 0.005591 0.021 Uiso 1 1 calc R U . . .
C31 C 0.60249(13) 0.60490(10) 0.44106(16) 0.0217(4) Uani 1 1 d . . . . .
H31 H 0.564582 0.563109 0.419219 0.026 Uiso 1 1 calc R U . . .
C32 C 0.58227(15) 0.65155(12) 0.52542(17) 0.0296(5) Uani 1 1 d . . . . .
H32 H 0.532521 0.641208 0.562079 0.036 Uiso 1 1 calc R U . . .
C33 C 0.63578(15) 0.71327(12) 0.55507(18) 0.0331(5) Uani 1 1 d . . . . .
H33 H 0.624590 0.745484 0.614067 0.040 Uiso 1 1 calc R U . . .
C34 C 0.70572(15) 0.72731(11) 0.49759(19) 0.0321(5) Uani 1 1 d . . . . .
H34 H 0.741172 0.770666 0.513313 0.039 Uiso 1 1 calc R U . . .
C36 C 0.72374(13) 0.67736(10) 0.41645(17) 0.0237(4) Uani 1 1 d . . . . .
H36 H 0.773338 0.686537 0.378967 0.028 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'
Cl Cl 0.1484 0.1585 '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
Cl2 Mo01 Cl1 178.885(15) . . ?
O1 Mo01 Cl1 91.73(3) . . ?
O1 Mo01 Cl2 89.23(3) . . ?
O1 Mo01 O2 76.94(4) . . ?
O1 Mo01 N2 67.41(5) . . ?
O2 Mo01 Cl1 85.40(3) . . ?
O2 Mo01 Cl2 94.27(3) . . ?
O2 Mo01 N2 144.08(5) . . ?
O3 Mo01 Cl1 87.60(3) . . ?
O3 Mo01 Cl2 92.09(3) . . ?
O3 Mo01 O1 136.77(4) . . ?
O3 Mo01 O2 145.82(4) . . ?
O3 Mo01 O4 77.21(4) . . ?
O3 Mo01 N2 69.39(5) . . ?
O4 Mo01 Cl1 94.48(3) . . ?
O4 Mo01 Cl2 84.40(3) . . ?
O4 Mo01 O1 145.75(5) . . ?
O4 Mo01 O2 70.07(4) . . ?
O4 Mo01 N2 145.81(5) . . ?
N2 Mo01 Cl1 91.30(4) . . ?
N2 Mo01 Cl2 89.59(4) . . ?
C7 O1 Mo01 133.32(10) . . ?
C9 O2 Mo01 133.19(10) . . ?
C22 O3 Mo01 132.15(10) . . ?
C24 O4 Mo01 131.54(10) . . ?
C31 N2 Mo01 120.43(12) . . ?
C31 N2 C36 118.28(15) . . ?
C36 N2 Mo01 120.96(12) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C6 120.18(16) . . ?
C6 C1 H1 119.9 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.09(17) . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.20(16) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.06(16) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.17(16) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 119.29(15) . . ?
C1 C6 C7 119.38(15) . . ?
C5 C6 C7 121.33(15) . . ?
O1 C7 C6 115.28(14) . . ?
O1 C7 C8 123.00(15) . . ?
C8 C7 C6 121.72(15) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.28(15) . . ?
C9 C8 H8 119.9 . . ?
O2 C9 C8 123.68(15) . . ?
O2 C9 C10 115.24(14) . . ?
C8 C9 C10 121.07(14) . . ?
C11 C10 C9 122.08(15) . . ?
C15 C10 C9 118.94(15) . . ?
C15 C10 C11 118.98(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.23(16) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.35(17) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.67(16) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.11(17) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.66(16) . . ?
C14 C15 H15 119.7 . . ?
C17 C16 H16 119.8 . . ?
C17 C16 C21 120.43(15) . . ?
C21 C16 H16 119.8 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.42(16) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.63(16) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.54(16) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.04(15) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C22 118.86(14) . . ?
C20 C21 C16 118.91(15) . . ?
C20 C21 C22 122.13(14) . . ?
O3 C22 C21 114.68(14) . . ?
O3 C22 C23 122.84(15) . . ?
C23 C22 C21 122.47(14) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.47(15) . . ?
C24 C23 H23 119.8 . . ?
O4 C24 C23 123.19(15) . . ?
O4 C24 C25 114.94(14) . . ?
C23 C24 C25 121.87(14) . . ?
C26 C25 C24 122.13(15) . . ?
C30 C25 C24 118.49(15) . . ?
C30 C25 C26 119.37(15) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.90(16) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.34(16) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.09(16) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.90(17) . . ?
C30 C29 H29 120.1 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.39(16) . . ?
C29 C30 H30 119.8 . . ?
N2 C31 H31 118.7 . . ?
N2 C31 C32 122.62(19) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 H32 120.6 . . ?
C33 C32 C31 118.8(2) . . ?
C33 C32 H32 120.6 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.86(18) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.4 . . ?
C33 C34 C36 119.2(2) . . ?
C36 C34 H34 120.4 . . ?
N2 C36 C34 122.10(19) . . ?
N2 C36 H36 119.0 . . ?
C34 C36 H36 119.0 . . ?
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
Mo01 Cl1 2.4087(4) . ?
Mo01 Cl2 2.4021(4) . ?
Mo01 O1 2.0733(11) . ?
Mo01 O2 2.0768(11) . ?
Mo01 O3 2.0574(11) . ?
Mo01 O4 2.0615(11) . ?
Mo01 N2 2.2849(14) . ?
O1 C7 1.2853(19) . ?
O2 C9 1.2847(19) . ?
O3 C22 1.2920(19) . ?
O4 C24 1.2878(19) . ?
N2 C31 1.339(2) . ?
N2 C36 1.343(2) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(2) . ?
C1 C6 1.397(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(2) . ?
C6 C7 1.485(2) . ?
C7 C8 1.386(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(2) . ?
C9 C10 1.488(2) . ?
C10 C11 1.396(2) . ?
C10 C15 1.394(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.388(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.382(2) . ?
C16 C21 1.402(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.391(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 C22 1.485(2) . ?
C22 C23 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(2) . ?
C24 C25 1.488(2) . ?
C25 C26 1.400(2) . ?
C25 C30 1.396(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.389(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.388(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9500 . ?
C34 C36 1.388(3) . ?
C36 H36 0.9500 . ?
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
Mo01 O1 C7 C6 -159.51(11) . . . . ?
Mo01 O1 C7 C8 21.5(2) . . . . ?
Mo01 O2 C9 C8 -15.4(2) . . . . ?
Mo01 O2 C9 C10 166.12(10) . . . . ?
Mo01 O3 C22 C21 -156.56(11) . . . . ?
Mo01 O3 C22 C23 22.4(2) . . . . ?
Mo01 O4 C24 C23 -23.7(2) . . . . ?
Mo01 O4 C24 C25 157.01(11) . . . . ?
Mo01 N2 C31 C32 170.45(14) . . . . ?
Mo01 N2 C36 C34 -172.24(14) . . . . ?
O1 C7 C8 C9 8.1(3) . . . . ?
O2 C9 C10 C11 161.82(15) . . . . ?
O2 C9 C10 C15 -17.1(2) . . . . ?
O3 C22 C23 C24 7.7(3) . . . . ?
O4 C24 C25 C26 162.37(15) . . . . ?
O4 C24 C25 C30 -18.3(2) . . . . ?
N2 C31 C32 C33 1.6(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 C6 C7 O1 26.1(2) . . . . ?
C1 C6 C7 C8 -154.92(16) . . . . ?
C2 C1 C6 C5 -0.5(3) . . . . ?
C2 C1 C6 C7 179.43(16) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
C3 C4 C5 C6 0.5(3) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C7 179.87(15) . . . . ?
C5 C6 C7 O1 -153.97(15) . . . . ?
C5 C6 C7 C8 25.0(2) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
C6 C7 C8 C9 -170.81(15) . . . . ?
C7 C8 C9 O2 -11.0(3) . . . . ?
C7 C8 C9 C10 167.48(15) . . . . ?
C8 C9 C10 C11 -16.8(2) . . . . ?
C8 C9 C10 C15 164.35(16) . . . . ?
C9 C10 C11 C12 -179.77(16) . . . . ?
C9 C10 C15 C14 179.58(16) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C15 C14 0.6(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.1(3) . . . . ?
C13 C14 C15 C10 -0.2(3) . . . . ?
C15 C10 C11 C12 -0.9(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C16 C21 C22 O3 16.3(2) . . . . ?
C16 C21 C22 C23 -162.73(16) . . . . ?
C17 C16 C21 C20 -2.2(2) . . . . ?
C17 C16 C21 C22 174.18(15) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C18 C19 C20 C21 -0.1(3) . . . . ?
C19 C20 C21 C16 1.5(2) . . . . ?
C19 C20 C21 C22 -174.81(15) . . . . ?
C20 C21 C22 O3 -167.44(15) . . . . ?
C20 C21 C22 C23 13.6(2) . . . . ?
C21 C16 C17 C18 1.6(3) . . . . ?
C21 C22 C23 C24 -173.34(15) . . . . ?
C22 C23 C24 O4 -7.0(3) . . . . ?
C22 C23 C24 C25 172.20(15) . . . . ?
C23 C24 C25 C26 -16.9(2) . . . . ?
C23 C24 C25 C30 162.42(16) . . . . ?
C24 C25 C26 C27 179.23(16) . . . . ?
C24 C25 C30 C29 -179.43(16) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C25 C30 C29 -0.1(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 -0.1(3) . . . . ?
C28 C29 C30 C25 0.2(3) . . . . ?
C30 C25 C26 C27 -0.1(2) . . . . ?
C31 N2 C36 C34 1.2(3) . . . . ?
C31 C32 C33 C34 1.7(3) . . . . ?
C32 C33 C34 C36 -3.4(3) . . . . ?
C33 C34 C36 N2 2.0(3) . . . . ?
C36 N2 C31 C32 -3.1(3) . . . . ?
