#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316613.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_4316613
loop_
_publ_author_name
'Nadia C. Mösch-Zanetti'
'Dietmar Wurm'
'Manuel Volpe'
'Ganna Lyashenko'
'Bastian Harum'
'Ferdinand Belaj'
'Judith Baumgartner'
_publ_contact_author_address
; Institute of Chemistry,
  Karl-Franzens University Graz,
  Schubertstr. 1,
  A-8010 Graz,
  Austria
;
_publ_contact_author_email       ferdinand.belaj@uni-graz.at
_publ_contact_author_fax         43(316)3809835
_publ_contact_author_name        'Ferdinand Belaj'
_publ_contact_author_phone       43(316)3805288
_publ_section_title
;
 Replacement of an Oxo by an Imido Group in Oxotransferase Model
 Compounds: Influence on the Oxygen Atom Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8914
_journal_page_last               8921
_journal_paper_doi               10.1021/ic101159g
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         'C32 H46 Mo N4 O2'
_chemical_formula_sum            'C32 H46 Mo N4 O2'
_chemical_formula_weight         614.67
_chemical_name_systematic
; bis[4-[2-methyl-phenyl-imino-kappa-N]-2-pentanonato-kappa-O]bis[tert-
butylaminato]-molybdenum(VI)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 117.604(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.584(3)
_cell_length_b                   9.0773(13)
_cell_length_c                   19.137(3)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      19.72
_cell_measurement_theta_min      18.02
_cell_volume                     3168.7(9)
_computing_cell_refinement       'local software'
_computing_data_collection       'local software'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  Stoe
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9279
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.51
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         7626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0160P)²+3.1060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0916
_reflns_number_gt                6621
_reflns_number_total             7626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101159g_si_001_4.cif
_cod_data_source_block           DW40
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4316613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'-x, -y, -z'
'-x, y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.752528(11) 0.76954(2) 0.741903(11) 0.01446(6) Uani 1 1 d . . .
C11 C 0.62394(18) 0.4149(3) 0.78233(18) 0.0356(7) Uani 1 1 d . . .
H111 H 0.6334 0.3502 0.7470 0.028(7) Uiso 0.50 1 calc PR . .
H112 H 0.5721 0.4433 0.7568 0.028(7) Uiso 0.50 1 calc PR . .
H113 H 0.6357 0.3626 0.8316 0.028(7) Uiso 0.50 1 calc PR . .
H114 H 0.5941 0.4205 0.8099 0.028(7) Uiso 0.50 1 calc PR . .
H115 H 0.6554 0.3274 0.8001 0.028(7) Uiso 0.50 1 calc PR . .
H116 H 0.5918 0.4082 0.7254 0.028(7) Uiso 0.50 1 calc PR . .
C12 C 0.67111(14) 0.5514(3) 0.80012(15) 0.0234(5) Uani 1 1 d . . .
O12 O 0.70456(11) 0.5672(2) 0.75927(11) 0.0279(4) Uani 1 1 d . . .
C13 C 0.67573(14) 0.6468(3) 0.85898(15) 0.0244(6) Uani 1 1 d . . .
H13 H 0.6453 0.6251 0.8828 0.028(8) Uiso 1 1 calc R . .
C14 C 0.72075(13) 0.7724(3) 0.88720(14) 0.0206(5) Uani 1 1 d . . .
C15 C 0.72190(15) 0.8454(3) 0.95914(15) 0.0274(6) Uani 1 1 d . . .
H151 H 0.7691 0.8260 1.0054 0.037(5) Uiso 1 1 calc R . .
H152 H 0.6822 0.8054 0.9681 0.037(5) Uiso 1 1 calc R . .
H153 H 0.7152 0.9519 0.9504 0.037(5) Uiso 1 1 calc R . .
N14 N 0.76102(11) 0.8294(2) 0.85601(11) 0.0173(4) Uani 1 1 d . . .
C21 C 0.80577(13) 0.9560(3) 0.89525(14) 0.0203(5) Uani 1 1 d . . .
C22 C 0.87475(14) 0.9390(3) 0.96084(14) 0.0220(5) Uani 1 1 d . . .
C23 C 0.91418(15) 1.0674(3) 0.99631(15) 0.0278(6) Uani 1 1 d . . .
H23 H 0.9610 1.0587 1.0411 0.030(4) Uiso 1 1 calc R . .
C24 C 0.88710(15) 1.2058(3) 0.96821(16) 0.0296(6) Uani 1 1 d . . .
H24 H 0.9148 1.2907 0.9940 0.030(4) Uiso 1 1 calc R . .
C25 C 0.81941(15) 1.2212(3) 0.90229(17) 0.0293(6) Uani 1 1 d . . .
H25 H 0.8009 1.3163 0.8822 0.030(4) Uiso 1 1 calc R . .
C26 C 0.77905(14) 1.0962(3) 0.86601(15) 0.0231(5) Uani 1 1 d . . .
H26 H 0.7327 1.1061 0.8208 0.030(4) Uiso 1 1 calc R . .
C27 C 0.90532(15) 0.7904(3) 0.99292(16) 0.0297(6) Uani 1 1 d . . .
H271 H 0.9587 0.7973 1.0244 0.056(6) Uiso 1 1 calc R . .
H272 H 0.8933 0.7215 0.9492 0.056(6) Uiso 1 1 calc R . .
H273 H 0.8840 0.7549 1.0262 0.056(6) Uiso 1 1 calc R . .
C31 C 0.95811(17) 0.5075(4) 0.85445(18) 0.0400(8) Uani 1 1 d . . .
H311 H 0.9901 0.5893 0.8842 0.074(8) Uiso 1 1 calc R . .
H312 H 0.9831 0.4469 0.8319 0.074(8) Uiso 1 1 calc R . .
H313 H 0.9467 0.4471 0.8898 0.074(8) Uiso 1 1 calc R . .
C32 C 0.88763(14) 0.5682(3) 0.78861(16) 0.0239(5) Uani 1 1 d . . .
O32 O 0.84410(10) 0.6259(2) 0.81095(10) 0.0274(4) Uani 1 1 d . . .
C33 C 0.87443(15) 0.5536(3) 0.71126(16) 0.0263(6) Uani 1 1 d . . .
H33 H 0.9143 0.5203 0.7034 0.031(8) Uiso 1 1 calc R . .
C34 C 0.80848(14) 0.5827(3) 0.64301(15) 0.0204(5) Uani 1 1 d . . .
C35 C 0.80475(15) 0.5333(3) 0.56571(16) 0.0289(6) Uani 1 1 d . . .
H351 H 0.7671 0.4570 0.5420 0.045(6) Uiso 1 1 calc R . .
H352 H 0.8524 0.4934 0.5753 0.045(6) Uiso 1 1 calc R . .
H353 H 0.7923 0.6176 0.5298 0.045(6) Uiso 1 1 calc R . .
N34 N 0.75089(11) 0.6494(2) 0.64251(12) 0.0188(4) Uani 1 1 d . . .
C41 C 0.68497(14) 0.6632(3) 0.56661(16) 0.0257(6) Uani 1 1 d . . .
C42 C 0.63369(16) 0.5506(3) 0.53793(17) 0.0296(6) Uani 1 1 d . . .
C43 C 0.57118(16) 0.5694(4) 0.46452(16) 0.0331(7) Uani 1 1 d . . .
H43 H 0.5355 0.4933 0.4441 0.027(4) Uiso 1 1 calc R . .
C44 C 0.56136(16) 0.6975(4) 0.42197(17) 0.0333(7) Uani 1 1 d . . .
H44 H 0.5193 0.7080 0.3721 0.027(4) Uiso 1 1 calc R . .
C45 C 0.61202(16) 0.8110(4) 0.45102(16) 0.0333(7) Uani 1 1 d . . .
H45 H 0.6041 0.8997 0.4218 0.027(4) Uiso 1 1 calc R . .
C46 C 0.67430(15) 0.7948(3) 0.52284(15) 0.0281(6) Uani 1 1 d . . .
H46 H 0.7096 0.8715 0.5426 0.027(4) Uiso 1 1 calc R . .
C47 C 0.64416(17) 0.4138(3) 0.58314(18) 0.0341(7) Uani 1 1 d . . .
H471 H 0.6824 0.3542 0.5801 0.058(7) Uiso 1 1 calc R . .
H472 H 0.5981 0.3581 0.5611 0.058(7) Uiso 1 1 calc R . .
H473 H 0.6589 0.4379 0.6384 0.058(7) Uiso 1 1 calc R . .
N5 N 0.81303(12) 0.9018(2) 0.73815(12) 0.0212(4) Uani 1 1 d . . .
C51 C 0.85200(13) 1.0182(3) 0.72186(14) 0.0183(5) Uani 1 1 d . . .
C52 C 0.80208(16) 1.1522(3) 0.68788(17) 0.0314(6) Uani 1 1 d . . .
H521 H 0.7589 1.1243 0.6389 0.044(6) Uiso 1 1 calc R . .
H522 H 0.8289 1.2304 0.6768 0.044(6) Uiso 1 1 calc R . .
H523 H 0.7865 1.1879 0.7261 0.044(6) Uiso 1 1 calc R . .
C53 C 0.92007(14) 1.0581(4) 0.79852(16) 0.0301(6) Uani 1 1 d . . .
H531 H 0.9051 1.0923 0.8375 0.040(5) Uiso 1 1 calc R . .
H532 H 0.9473 1.1365 0.7882 0.040(5) Uiso 1 1 calc R . .
H533 H 0.9515 0.9711 0.8190 0.040(5) Uiso 1 1 calc R . .
C54 C 0.87561(14) 0.9591(3) 0.66202(15) 0.0247(6) Uani 1 1 d . . .
H541 H 0.9076 0.8733 0.6843 0.033(5) Uiso 1 1 calc R . .
H542 H 0.9023 1.0360 0.6499 0.033(5) Uiso 1 1 calc R . .
H543 H 0.8321 0.9301 0.6136 0.033(5) Uiso 1 1 calc R . .
N6 N 0.66440(11) 0.8451(3) 0.69267(12) 0.0220(5) Uani 1 1 d . . .
C61 C 0.59306(13) 0.9166(3) 0.65732(14) 0.0205(5) Uani 1 1 d . . .
C62 C 0.57676(14) 0.9672(3) 0.72388(15) 0.0254(6) Uani 1 1 d . . .
H621 H 0.5802 0.8829 0.7574 0.042(6) Uiso 1 1 calc R . .
H622 H 0.5272 1.0088 0.7013 0.042(6) Uiso 1 1 calc R . .
H623 H 0.6125 1.0424 0.7556 0.042(6) Uiso 1 1 calc R . .
C63 C 0.59449(19) 1.0505(4) 0.6098(2) 0.0423(8) Uani 1 1 d . . .
H631 H 0.6322 1.1196 0.6446 0.050(6) Uiso 1 1 calc R . .
H632 H 0.5465 1.0992 0.5868 0.050(6) Uiso 1 1 calc R . .
H633 H 0.6056 1.0187 0.5676 0.050(6) Uiso 1 1 calc R . .
C64 C 0.53551(15) 0.8054(4) 0.60568(19) 0.0393(8) Uani 1 1 d . . .
H641 H 0.5456 0.7740 0.5627 0.044(6) Uiso 1 1 calc R . .
H642 H 0.4868 0.8508 0.5836 0.044(6) Uiso 1 1 calc R . .
H643 H 0.5370 0.7196 0.6375 0.044(6) Uiso 1 1 calc R . .
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
N6 Mo1 N5 106.75(11) . . yes
N6 Mo1 O32 162.92(9) . . yes
N5 Mo1 O32 90.20(9) . . yes
N6 Mo1 N14 91.36(8) . . yes
N5 Mo1 N14 98.14(9) . . yes
O32 Mo1 N14 84.01(7) . . yes
N6 Mo1 N34 97.65(9) . . yes
N5 Mo1 N34 91.77(9) . . yes
O32 Mo1 N34 83.59(7) . . yes
N14 Mo1 N34 164.13(8) . . yes
N6 Mo1 O12 88.98(10) . . yes
N5 Mo1 O12 164.07(9) . . yes
O32 Mo1 O12 74.19(8) . . yes
N14 Mo1 O12 83.62(7) . . yes
N34 Mo1 O12 83.50(7) . . yes
C12 C11 H111 109.5 . . ?
C12 C11 H112 109.5 . . ?
H111 C11 H112 109.5 . . ?
C12 C11 H113 109.5 . . ?
H111 C11 H113 109.5 . . ?
H112 C11 H113 109.5 . . ?
C12 C11 H114 109.5 . . ?
H111 C11 H114 141.1 . . ?
H112 C11 H114 56.3 . . ?
H113 C11 H114 56.3 . . ?
C12 C11 H115 109.5 . . ?
H111 C11 H115 56.3 . . ?
H112 C11 H115 141.1 . . ?
H113 C11 H115 56.3 . . ?
H114 C11 H115 109.5 . . ?
C12 C11 H116 109.5 . . ?
H111 C11 H116 56.3 . . ?
H112 C11 H116 56.3 . . ?
H113 C11 H116 141.1 . . ?
H114 C11 H116 109.5 . . ?
H115 C11 H116 109.5 . . ?
O12 C12 C13 125.2(2) . . ?
O12 C12 C11 115.5(2) . . ?
C13 C12 C11 119.3(2) . . ?
C12 O12 Mo1 127.11(17) . . yes
C12 C13 C14 126.9(2) . . ?
C12 C13 H13 116.5 . . ?
C14 C13 H13 116.5 . . ?
N14 C14 C13 125.3(2) . . ?
N14 C14 C15 119.1(2) . . ?
C13 C14 C15 115.6(2) . . ?
C14 C15 H151 109.5 . . ?
C14 C15 H152 109.5 . . ?
H151 C15 H152 109.5 . . ?
C14 C15 H153 109.5 . . ?
H151 C15 H153 109.5 . . ?
H152 C15 H153 109.5 . . ?
C14 N14 C21 117.1(2) . . yes
C14 N14 Mo1 125.16(17) . . yes
C21 N14 Mo1 117.05(15) . . yes
C26 C21 C22 120.5(2) . . ?
C26 C21 N14 118.6(2) . . ?
C22 C21 N14 121.0(2) . . ?
C21 C22 C23 117.4(3) . . ?
C21 C22 C27 121.8(2) . . ?
C23 C22 C27 120.8(2) . . ?
C24 C23 C22 122.0(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C22 C27 H271 109.5 . . ?
C22 C27 H272 109.5 . . ?
H271 C27 H272 109.5 . . ?
C22 C27 H273 109.5 . . ?
H271 C27 H273 109.5 . . ?
H272 C27 H273 109.5 . . ?
C32 C31 H311 109.5 . . ?
C32 C31 H312 109.5 . . ?
H311 C31 H312 109.5 . . ?
C32 C31 H313 109.5 . . ?
H311 C31 H313 109.5 . . ?
H312 C31 H313 109.5 . . ?
O32 C32 C33 125.5(2) . . ?
O32 C32 C31 115.0(2) . . ?
C33 C32 C31 119.5(2) . . ?
C32 O32 Mo1 126.35(17) . . yes
C32 C33 C34 127.1(2) . . ?
C32 C33 H33 116.4 . . ?
C34 C33 H33 116.4 . . ?
N34 C34 C33 124.6(2) . . ?
N34 C34 C35 119.2(2) . . ?
C33 C34 C35 116.3(2) . . ?
C34 C35 H351 109.5 . . ?
C34 C35 H352 109.5 . . ?
H351 C35 H352 109.5 . . ?
C34 C35 H353 109.5 . . ?
H351 C35 H353 109.5 . . ?
H352 C35 H353 109.5 . . ?
C34 N34 C41 117.4(2) . . yes
C34 N34 Mo1 124.72(17) . . yes
C41 N34 Mo1 117.13(15) . . yes
C42 C41 C46 120.4(3) . . ?
C42 C41 N34 121.0(3) . . ?
C46 C41 N34 118.5(2) . . ?
C41 C42 C43 118.8(3) . . ?
C41 C42 C47 120.8(3) . . ?
C43 C42 C47 120.4(3) . . ?
C44 C43 C42 120.5(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C43 C44 C45 120.8(3) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C44 C45 C46 119.8(3) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 119.7(3) . . ?
C45 C46 H46 120.2 . . ?
C41 C46 H46 120.2 . . ?
C42 C47 H471 109.5 . . ?
C42 C47 H472 109.5 . . ?
H471 C47 H472 109.5 . . ?
C42 C47 H473 109.5 . . ?
H471 C47 H473 109.5 . . ?
H472 C47 H473 109.5 . . ?
C51 N5 Mo1 169.80(19) . . yes
N5 C51 C52 110.0(2) . . ?
N5 C51 C53 108.6(2) . . ?
C52 C51 C53 110.8(2) . . ?
N5 C51 C54 107.8(2) . . ?
C52 C51 C54 110.1(2) . . ?
C53 C51 C54 109.4(2) . . ?
C51 C52 H521 109.5 . . ?
C51 C52 H522 109.5 . . ?
H521 C52 H522 109.5 . . ?
C51 C52 H523 109.5 . . ?
H521 C52 H523 109.5 . . ?
H522 C52 H523 109.5 . . ?
C51 C53 H531 109.5 . . ?
C51 C53 H532 109.5 . . ?
H531 C53 H532 109.5 . . ?
C51 C53 H533 109.5 . . ?
H531 C53 H533 109.5 . . ?
H532 C53 H533 109.5 . . ?
C51 C54 H541 109.5 . . ?
C51 C54 H542 109.5 . . ?
H541 C54 H542 109.5 . . ?
C51 C54 H543 109.5 . . ?
H541 C54 H543 109.5 . . ?
H542 C54 H543 109.5 . . ?
C61 N6 Mo1 175.12(18) . . yes
N6 C61 C64 108.7(2) . . ?
N6 C61 C63 109.8(2) . . ?
C64 C61 C63 111.4(3) . . ?
N6 C61 C62 108.1(2) . . ?
C64 C61 C62 109.6(2) . . ?
C63 C61 C62 109.2(2) . . ?
C61 C62 H621 109.5 . . ?
C61 C62 H622 109.5 . . ?
H621 C62 H622 109.5 . . ?
C61 C62 H623 109.5 . . ?
H621 C62 H623 109.5 . . ?
H622 C62 H623 109.5 . . ?
C61 C63 H631 109.5 . . ?
C61 C63 H632 109.5 . . ?
H631 C63 H632 109.5 . . ?
C61 C63 H633 109.5 . . ?
H631 C63 H633 109.5 . . ?
H632 C63 H633 109.5 . . ?
C61 C64 H641 109.5 . . ?
C61 C64 H642 109.5 . . ?
H641 C64 H642 109.5 . . ?
C61 C64 H643 109.5 . . ?
H641 C64 H643 109.5 . . ?
H642 C64 H643 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 N6 1.751(2) . yes
Mo1 N5 1.755(2) . yes
Mo1 O32 2.1661(18) . yes
Mo1 N14 2.177(2) . yes
Mo1 N34 2.179(2) . yes
Mo1 O12 2.1821(19) . yes
C11 C12 1.513(4) . yes
C11 H111 0.98 . ?
C11 H112 0.98 . ?
C11 H113 0.98 . ?
C11 H114 0.98 . ?
C11 H115 0.98 . ?
C11 H116 0.98 . ?
C12 O12 1.267(3) . yes
C12 C13 1.389(4) . ?
C13 C14 1.409(4) . ?
C13 H13 0.95 . ?
C14 N14 1.330(3) . yes
C14 C15 1.518(3) . ?
C15 H151 0.98 . ?
C15 H152 0.98 . ?
C15 H153 0.98 . ?
N14 C21 1.447(3) . yes
C21 C26 1.396(4) . ?
C21 C22 1.401(3) . ?
C22 C23 1.402(4) . ?
C22 C27 1.495(4) . ?
C23 C24 1.379(4) . ?
C23 H23 0.95 . ?
C24 C25 1.387(4) . ?
C24 H24 0.95 . ?
C25 C26 1.388(4) . ?
C25 H25 0.95 . ?
C26 H26 0.95 . ?
C27 H271 0.98 . ?
C27 H272 0.98 . ?
C27 H273 0.98 . ?
C31 C32 1.517(4) . ?
C31 H311 0.98 . ?
C31 H312 0.98 . ?
C31 H313 0.98 . ?
C32 O32 1.270(3) . yes
C32 C33 1.382(4) . ?
C33 C34 1.405(4) . ?
C33 H33 0.95 . ?
C34 N34 1.327(3) . yes
C34 C35 1.513(3) . ?
C35 H351 0.98 . ?
C35 H352 0.98 . ?
C35 H353 0.98 . ?
N34 C41 1.463(3) . yes
C41 C42 1.387(4) . ?
C41 C46 1.416(4) . ?
C42 C43 1.408(4) . ?
C42 C47 1.472(4) . ?
C43 C44 1.380(4) . ?
C43 H43 0.95 . ?
C44 C45 1.386(4) . ?
C44 H44 0.95 . ?
C45 C46 1.386(4) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C47 H471 0.98 . ?
C47 H472 0.98 . ?
C47 H473 0.98 . ?
N5 C51 1.445(3) . yes
C51 C52 1.530(4) . ?
C51 C53 1.530(3) . ?
C51 C54 1.533(3) . ?
C52 H521 0.98 . ?
C52 H522 0.98 . ?
C52 H523 0.98 . ?
C53 H531 0.98 . ?
C53 H532 0.98 . ?
C53 H533 0.98 . ?
C54 H541 0.98 . ?
C54 H542 0.98 . ?
C54 H543 0.98 . ?
N6 C61 1.454(3) . yes
C61 C64 1.521(4) . ?
C61 C63 1.527(4) . ?
C61 C62 1.530(3) . ?
C62 H621 0.98 . ?
C62 H622 0.98 . ?
C62 H623 0.98 . ?
C63 H631 0.98 . ?
C63 H632 0.98 . ?
C63 H633 0.98 . ?
C64 H641 0.98 . ?
C64 H642 0.98 . ?
C64 H643 0.98 . ?
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
C13 C12 O12 Mo1 -19.2(4) . . . . ?
C11 C12 O12 Mo1 161.9(2) . . . . ?
N6 Mo1 O12 C12 -65.0(2) . . . . ?
N5 Mo1 O12 C12 123.8(3) . . . . ?
O32 Mo1 O12 C12 112.0(2) . . . . ?
N14 Mo1 O12 C12 26.5(2) . . . . ?
N34 Mo1 O12 C12 -162.8(2) . . . . ?
O12 C12 C13 C14 -3.9(5) . . . . ?
C11 C12 C13 C14 175.1(3) . . . . ?
C12 C13 C14 N14 7.5(4) . . . . ?
C12 C13 C14 C15 -172.5(3) . . . . ?
C13 C14 N14 C21 -177.8(2) . . . . ?
C15 C14 N14 C21 2.1(3) . . . . ?
C13 C14 N14 Mo1 12.0(4) . . . . ?
C15 C14 N14 Mo1 -167.97(18) . . . . ?
N6 Mo1 N14 C14 66.5(2) . . . . ?
N5 Mo1 N14 C14 173.6(2) . . . . ?
O32 Mo1 N14 C14 -97.0(2) . . . . ?
N34 Mo1 N14 C14 -58.2(4) . . . . ?
O12 Mo1 N14 C14 -22.3(2) . . . . ?
N6 Mo1 N14 C21 -103.60(18) . . . . ?
N5 Mo1 N14 C21 3.53(19) . . . . ?
O32 Mo1 N14 C21 92.88(17) . . . . ?
N34 Mo1 N14 C21 131.6(3) . . . . ?
O12 Mo1 N14 C21 167.58(18) . . . . ?
C14 N14 C21 C26 -97.7(3) . . . . ?
Mo1 N14 C21 C26 73.2(3) . . . . ?
C14 N14 C21 C22 82.8(3) . . . . ?
Mo1 N14 C21 C22 -106.3(2) . . . . ?
C26 C21 C22 C23 1.6(4) . . . . ?
N14 C21 C22 C23 -179.0(2) . . . . ?
C26 C21 C22 C27 -179.2(2) . . . . ?
N14 C21 C22 C27 0.3(4) . . . . ?
C21 C22 C23 C24 -0.4(4) . . . . ?
C27 C22 C23 C24 -179.6(3) . . . . ?
C22 C23 C24 C25 -0.9(4) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C24 C25 C26 C21 0.1(4) . . . . ?
C22 C21 C26 C25 -1.5(4) . . . . ?
N14 C21 C26 C25 179.0(2) . . . . ?
C33 C32 O32 Mo1 -18.1(4) . . . . ?
C31 C32 O32 Mo1 164.1(2) . . . . ?
N6 Mo1 O32 C32 123.4(3) . . . . ?
N5 Mo1 O32 C32 -63.6(2) . . . . ?
N14 Mo1 O32 C32 -161.7(2) . . . . ?
N34 Mo1 O32 C32 28.2(2) . . . . ?
O12 Mo1 O32 C32 113.2(2) . . . . ?
O32 C32 C33 C34 -8.0(5) . . . . ?
C31 C32 C33 C34 169.8(3) . . . . ?
C32 C33 C34 N34 10.1(5) . . . . ?
C32 C33 C34 C35 -170.0(3) . . . . ?
C33 C34 N34 C41 -176.5(3) . . . . ?
C35 C34 N34 C41 3.6(4) . . . . ?
C33 C34 N34 Mo1 13.7(4) . . . . ?
C35 C34 N34 Mo1 -166.26(18) . . . . ?
N6 Mo1 N34 C34 171.7(2) . . . . ?
N5 Mo1 N34 C34 64.5(2) . . . . ?
O32 Mo1 N34 C34 -25.5(2) . . . . ?
N14 Mo1 N34 C34 -64.3(4) . . . . ?
O12 Mo1 N34 C34 -100.2(2) . . . . ?
N6 Mo1 N34 C41 1.8(2) . . . . ?
N5 Mo1 N34 C41 -105.39(19) . . . . ?
O32 Mo1 N34 C41 164.61(19) . . . . ?
N14 Mo1 N34 C41 125.8(3) . . . . ?
O12 Mo1 N34 C41 89.87(19) . . . . ?
C34 N34 C41 C42 85.7(3) . . . . ?
Mo1 N34 C41 C42 -103.7(3) . . . . ?
C34 N34 C41 C46 -94.6(3) . . . . ?
Mo1 N34 C41 C46 76.1(3) . . . . ?
C46 C41 C42 C43 0.3(4) . . . . ?
N34 C41 C42 C43 -180.0(2) . . . . ?
C46 C41 C42 C47 -179.7(3) . . . . ?
N34 C41 C42 C47 0.0(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C47 C42 C43 C44 -179.9(3) . . . . ?
C42 C43 C44 C45 -1.1(4) . . . . ?
C43 C44 C45 C46 1.6(4) . . . . ?
C44 C45 C46 C41 -1.1(4) . . . . ?
C42 C41 C46 C45 0.2(4) . . . . ?
N34 C41 C46 C45 -179.5(2) . . . . ?
N6 Mo1 N5 C51 -30.8(10) . . . . ?
O32 Mo1 N5 C51 151.3(10) . . . . ?
N14 Mo1 N5 C51 -124.7(10) . . . . ?
N34 Mo1 N5 C51 67.7(10) . . . . ?
O12 Mo1 N5 C51 140.0(9) . . . . ?
Mo1 N5 C51 C52 41.2(11) . . . . ?
Mo1 N5 C51 C53 162.6(9) . . . . ?
Mo1 N5 C51 C54 -78.9(11) . . . . ?
