#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:51:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178726 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/37/4083752.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_4083752
loop_
_publ_author_name
'Yonke, Brendan L.'
'Reeds, Jonathan P.'
'Fontaine, Philip P.'
'Zavalij, Peter Y.'
'Sita, Lawrence R.'
_publ_section_title
;
 Catalytic Production of Isocyanates via Orthogonal Atom and Group
 Transfers Employing a Shared Formal Group 6 M(II)/M(IV) Redox Cycle
;
_journal_name_full               Organometallics
_journal_page_first              140626135101001
_journal_paper_doi               10.1021/om500532s
_journal_year                    2014
_chemical_formula_moiety         'C22 H41 Mo N3'
_chemical_formula_sum            'C22 H41 Mo N3'
_chemical_formula_weight         443.52
_chemical_name_common            cmpd3
_chemical_name_systematic
;
cmpd3
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3463(7)
_cell_length_b                   14.9955(6)
_cell_length_c                   9.0807(4)
_cell_measurement_reflns_used    18952
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.3
_cell_volume                     2362.04(17)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2010)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.333
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.1070872
_diffrn_orient_matrix_UB_12      -0.0026242
_diffrn_orient_matrix_UB_13      -0.0132602
_diffrn_orient_matrix_UB_21      0.0060171
_diffrn_orient_matrix_UB_22      -0.0664619
_diffrn_orient_matrix_UB_23      -0.0035216
_diffrn_orient_matrix_UB_31      -0.0249671
_diffrn_orient_matrix_UB_32      -0.0048009
_diffrn_orient_matrix_UB_33      0.0559928
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0108
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28775
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         3569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0176
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.01P)²+1.234P], P=(max(Fo²,0)+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0392
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                3361
_reflns_number_total             3569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500532s_si_002.cif
_cod_data_source_block           cmpd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               4083752
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mo1 Mo 0.428365(6) 0.2500 0.355154(12) 0.01920(3) Uani 1 2 d S
N1 N 0.38012(7) 0.2500 0.52351(13) 0.0265(2) Uani 1 2 d S
C1 C 0.34331(9) 0.2500 0.66801(17) 0.0337(3) Uani 1 2 d S
C2 C 0.25577(10) 0.2500 0.6458(2) 0.0522(5) Uani 1 2 d S
H2A H 0.2302 0.2611 0.7402 0.066(6) Uiso 0.50 1 calc PR
H2B H 0.2395 0.1919 0.6072 0.066(6) Uiso 0.50 1 calc PR
H2C H 0.2417 0.2969 0.5756 0.066(6) Uiso 0.50 1 calc PR
C3 C 0.36738(9) 0.16615(11) 0.75106(16) 0.0552(4) Uani 1 1 d .
H3A H 0.3513 0.1133 0.6954 0.069(3) Uiso 1 1 calc R
H3B H 0.3428 0.1656 0.8482 0.069(3) Uiso 1 1 calc R
H3C H 0.4235 0.1656 0.7630 0.069(3) Uiso 1 1 calc R
C10 C 0.31445(8) 0.2500 0.17396(16) 0.0281(3) Uani 1 2 d S
C11 C 0.23417(9) 0.2500 0.1108(2) 0.0440(4) Uani 1 2 d S
H11A H 0.2313 0.2071 0.0295 0.048(5) Uiso 0.50 1 calc PR
H11B H 0.2217 0.3098 0.0742 0.048(5) Uiso 0.50 1 calc PR
H11C H 0.1972 0.2331 0.1875 0.048(5) Uiso 0.50 1 calc PR
N11 N 0.35409(5) 0.17670(6) 0.20711(10) 0.02812(18) Uani 1 1 d .
C12 C 0.31799(7) 0.08831(8) 0.20402(15) 0.0382(3) Uani 1 1 d .
H12 H 0.2837 0.0853 0.1156 0.041(4) Uiso 1 1 calc R
C13 C 0.37896(9) 0.01703(10) 0.1887(2) 0.0679(5) Uani 1 1 d .
H13A H 0.4070 0.0257 0.0962 0.082(4) Uiso 1 1 calc R
H13B H 0.3544 -0.0418 0.1885 0.082(4) Uiso 1 1 calc R
H13C H 0.4150 0.0210 0.2716 0.082(4) Uiso 1 1 calc R
C14 C 0.26891(9) 0.07152(11) 0.33954(18) 0.0576(4) Uani 1 1 d .
H14A H 0.3012 0.0755 0.4279 0.075(3) Uiso 1 1 calc R
H14B H 0.2460 0.0119 0.3335 0.075(3) Uiso 1 1 calc R
H14C H 0.2279 0.1163 0.3448 0.075(3) Uiso 1 1 calc R
C20 C 0.54727(8) 0.2500 0.44300(16) 0.0302(3) Uani 1 2 d S
C21 C 0.54326(6) 0.17217(7) 0.35164(13) 0.0308(2) Uani 1 1 d .
C22 C 0.54077(6) 0.20358(8) 0.20341(12) 0.0320(2) Uani 1 1 d .
C23 C 0.56428(10) 0.2500 0.6054(2) 0.0641(8) Uani 1 2 d S
H23A H 0.5306 0.2930 0.6550 0.065(6) Uiso 0.50 1 calc PR
H23B H 0.6183 0.2667 0.6215 0.065(6) Uiso 0.50 1 calc PR
H23C H 0.5551 0.1903 0.6456 0.065(6) Uiso 0.50 1 calc PR
C24 C 0.56328(7) 0.07891(10) 0.3991(2) 0.0642(5) Uani 1 1 d .
H24A H 0.5403 0.0361 0.3305 0.091(4) Uiso 1 1 calc R
H24B H 0.5432 0.0682 0.4984 0.091(4) Uiso 1 1 calc R
H24C H 0.6194 0.0717 0.3994 0.091(4) Uiso 1 1 calc R
C25 C 0.53948(8) 0.14704(14) 0.06653(18) 0.0675(5) Uani 1 1 d .
H25A H 0.5430 0.0840 0.0939 0.101(4) Uiso 1 1 calc R
H25B H 0.5833 0.1629 0.0037 0.101(4) Uiso 1 1 calc R
H25C H 0.4913 0.1575 0.0129 0.101(4) 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'
N N 0.0061 0.0033 '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'
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
N1 Mo1 N11 105.03(4) . 7_565
N1 Mo1 N11 105.03(4) . .
N11 Mo1 N11 61.11(5) 7_565 .
N1 Mo1 C20 97.55(5) . .
N11 Mo1 C20 141.26(3) 7_565 .
N11 Mo1 C20 141.26(3) . .
N1 Mo1 C21 115.24(4) . 7_565
N11 Mo1 C21 104.40(4) 7_565 7_565
N11 Mo1 C21 139.68(4) . 7_565
C20 Mo1 C21 36.89(4) . 7_565
N1 Mo1 C21 115.24(4) . .
N11 Mo1 C21 139.68(4) 7_565 .
N11 Mo1 C21 104.40(4) . .
C20 Mo1 C21 36.89(4) . .
C21 Mo1 C21 60.70(5) 7_565 .
N1 Mo1 C22 149.59(4) . .
N11 Mo1 C22 105.36(4) 7_565 .
N11 Mo1 C22 88.88(3) . .
C20 Mo1 C22 57.90(4) . .
C21 Mo1 C22 57.13(4) 7_565 .
C21 Mo1 C22 34.36(4) . .
N1 Mo1 C22 149.59(4) . 7_565
N11 Mo1 C22 88.88(3) 7_565 7_565
N11 Mo1 C22 105.36(4) . 7_565
C20 Mo1 C22 57.90(4) . 7_565
C21 Mo1 C22 34.36(4) 7_565 7_565
C21 Mo1 C22 57.13(4) . 7_565
C22 Mo1 C22 32.50(6) . 7_565
N1 Mo1 C10 101.09(5) . .
N11 Mo1 C10 31.16(3) 7_565 .
N11 Mo1 C10 31.16(3) . .
C20 Mo1 C10 161.36(5) . .
C21 Mo1 C10 130.86(4) 7_565 .
C21 Mo1 C10 130.86(4) . .
C22 Mo1 C10 104.36(4) . .
C22 Mo1 C10 104.36(4) 7_565 .
C1 N1 Mo1 177.26(10) . .
N1 C1 C3 108.96(9) . .
N1 C1 C3 108.96(9) . 7_565
C3 C1 C3 111.14(17) . 7_565
N1 C1 C2 108.37(13) . .
C3 C1 C2 109.68(10) . .
C3 C1 C2 109.68(10) 7_565 .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
N11 C10 N11 111.34(12) . 7_565
N11 C10 C11 124.32(6) . .
N11 C10 C11 124.32(6) 7_565 .
N11 C10 Mo1 57.20(6) . .
N11 C10 Mo1 57.20(6) 7_565 .
C11 C10 Mo1 162.61(11) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 N11 C12 121.43(9) . .
C10 N11 Mo1 91.64(7) . .
C12 N11 Mo1 136.55(8) . .
N11 C12 C13 110.02(10) . .
N11 C12 C14 111.97(10) . .
C13 C12 C14 110.49(14) . .
N11 C12 H12 108.1 . .
C13 C12 H12 108.1 . .
C14 C12 H12 108.1 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C21 C20 C21 109.00(13) . 7_565
C21 C20 C23 125.24(7) . .
C21 C20 C23 125.24(7) 7_565 .
C21 C20 Mo1 75.28(7) . .
C21 C20 Mo1 75.28(7) 7_565 .
C23 C20 Mo1 122.46(10) . .
C22 C21 C20 106.17(10) . .
C22 C21 C24 125.77(13) . .
C20 C21 C24 125.43(13) . .
C22 C21 Mo1 79.64(6) . .
C20 C21 Mo1 67.82(7) . .
C24 C21 Mo1 131.69(8) . .
C22 C22 C21 109.28(7) 7_565 .
C22 C22 C25 124.29(10) 7_565 .
C21 C22 C25 126.42(13) . .
C22 C22 Mo1 73.75(3) 7_565 .
C21 C22 Mo1 66.01(5) . .
C25 C22 Mo1 127.14(8) . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.7428(12) .
Mo1 N11 2.1622(8) 7_565
Mo1 N11 2.1622(8) .
Mo1 C20 2.2115(14) .
Mo1 C21 2.3098(10) 7_565
Mo1 C21 2.3098(10) .
Mo1 C22 2.4870(10) .
Mo1 C22 2.4870(10) 7_565
Mo1 C10 2.5713(14) .
N1 C1 1.4594(18) .
C1 C3 1.5245(16) .
C1 C3 1.5245(17) 7_565
C1 C2 1.532(2) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C10 N11 1.3311(12) .
C10 N11 1.3311(12) 7_565
C10 C11 1.506(2) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
N11 C12 1.4662(14) .
C12 C13 1.5101(19) .
C12 C14 1.5173(19) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C20 C21 1.4337(14) .
C20 C21 1.4337(14) 7_565
C20 C23 1.504(2) .
C21 C22 1.4268(16) .
C21 C24 1.5041(17) .
C22 C22 1.392(2) 7_565
C22 C25 1.5048(17) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 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_4
N1 Mo1 C10 N11 -100.75(7) . .
N11 Mo1 C10 N11 158.50(14) 7_565 .
C20 Mo1 C10 N11 79.25(7) . .
C21 Mo1 C10 N11 121.17(7) 7_565 .
C21 Mo1 C10 N11 37.33(9) . .
C22 Mo1 C10 N11 62.46(8) . .
C22 Mo1 C10 N11 96.04(7) 7_565 .
N1 Mo1 C10 N11 100.75(7) . 7_565
N11 Mo1 C10 N11 -158.50(14) . 7_565
C20 Mo1 C10 N11 -79.25(7) . 7_565
C21 Mo1 C10 N11 -37.33(9) 7_565 7_565
C21 Mo1 C10 N11 -121.17(7) . 7_565
C22 Mo1 C10 N11 -96.04(7) . 7_565
C22 Mo1 C10 N11 -62.46(8) 7_565 7_565
N1 Mo1 C10 C11 0.0 . .
N11 Mo1 C10 C11 -100.75(7) 7_565 .
N11 Mo1 C10 C11 100.75(7) . .
C20 Mo1 C10 C11 180.0 . .
C21 Mo1 C10 C11 -138.08(4) 7_565 .
C21 Mo1 C10 C11 138.08(4) . .
C22 Mo1 C10 C11 163.21(3) . .
C22 Mo1 C10 C11 -163.21(3) 7_565 .
N11 C10 N11 C12 169.61(8) 7_565 .
C11 C10 N11 C12 -8.9(2) . .
Mo1 C10 N11 C12 150.30(11) . .
N11 C10 N11 Mo1 19.31(12) 7_565 .
C11 C10 N11 Mo1 -159.18(14) . .
N1 Mo1 N11 C10 86.61(8) . .
N11 Mo1 N11 C10 -12.51(8) 7_565 .
C20 Mo1 N11 C10 -149.88(8) . .
C21 Mo1 N11 C10 -90.31(9) 7_565 .
C21 Mo1 N11 C10 -151.74(7) . .
C22 Mo1 N11 C10 -120.78(8) . .
C22 Mo1 N11 C10 -92.44(8) 7_565 .
N1 Mo1 N11 C12 -55.46(10) . .
N11 Mo1 N11 C12 -154.58(9) 7_565 .
C20 Mo1 N11 C12 68.05(12) . .
C21 Mo1 N11 C12 127.62(10) 7_565 .
C21 Mo1 N11 C12 66.19(11) . .
C22 Mo1 N11 C12 97.15(10) . .
C22 Mo1 N11 C12 125.49(10) 7_565 .
C10 Mo1 N11 C12 -142.07(14) . .
C10 N11 C12 C13 158.71(14) . .
Mo1 N11 C12 C13 -67.35(16) . .
C10 N11 C12 C14 -78.01(15) . .
Mo1 N11 C12 C14 55.94(15) . .
N1 Mo1 C20 C21 122.68(6) . .
N11 Mo1 C20 C21 -111.65(6) 7_565 .
N11 Mo1 C20 C21 -3.00(10) . .
C21 Mo1 C20 C21 -114.65(12) 7_565 .
C22 Mo1 C20 C21 -38.03(7) . .
C22 Mo1 C20 C21 -76.61(8) 7_565 .
C10 Mo1 C20 C21 -57.32(6) . .
N1 Mo1 C20 C21 -122.68(6) . 7_565
N11 Mo1 C20 C21 3.00(10) 7_565 7_565
N11 Mo1 C20 C21 111.65(6) . 7_565
C21 Mo1 C20 C21 114.65(12) . 7_565
C22 Mo1 C20 C21 76.61(8) . 7_565
C22 Mo1 C20 C21 38.03(7) 7_565 7_565
C10 Mo1 C20 C21 57.32(6) . 7_565
N1 Mo1 C20 C23 0.0 . .
N11 Mo1 C20 C23 125.67(6) 7_565 .
N11 Mo1 C20 C23 -125.68(6) . .
C21 Mo1 C20 C23 122.68(6) 7_565 .
C21 Mo1 C20 C23 -122.68(6) . .
C22 Mo1 C20 C23 -160.71(3) . .
C22 Mo1 C20 C23 160.71(3) 7_565 .
C10 Mo1 C20 C23 180.0 . .
C21 C20 C21 C22 2.91(15) 7_565 .
C23 C20 C21 C22 -169.10(13) . .
Mo1 C20 C21 C22 71.31(7) . .
C21 C20 C21 C24 165.35(8) 7_565 .
C23 C20 C21 C24 -6.7(2) . .
Mo1 C20 C21 C24 -126.26(11) . .
C21 C20 C21 Mo1 -68.39(9) 7_565 .
C23 C20 C21 Mo1 119.59(14) . .
N1 Mo1 C21 C22 -179.65(6) . .
N11 Mo1 C21 C22 3.64(10) 7_565 .
N11 Mo1 C21 C22 65.71(7) . .
C20 Mo1 C21 C22 -112.36(9) . .
C21 Mo1 C21 C22 -73.63(7) 7_565 .
C22 Mo1 C21 C22 -33.49(7) 7_565 .
C10 Mo1 C21 C22 46.81(8) . .
N1 Mo1 C21 C20 -67.29(7) . .
N11 Mo1 C21 C20 115.99(8) 7_565 .
N11 Mo1 C21 C20 178.06(7) . .
C21 Mo1 C21 C20 38.73(7) 7_565 .
C22 Mo1 C21 C20 112.36(9) . .
C22 Mo1 C21 C20 78.87(7) 7_565 .
C10 Mo1 C21 C20 159.16(6) . .
N1 Mo1 C21 C24 51.09(15) . .
N11 Mo1 C21 C24 -125.63(14) 7_565 .
N11 Mo1 C21 C24 -63.55(15) . .
C20 Mo1 C21 C24 118.38(17) . .
C21 Mo1 C21 C24 157.11(13) 7_565 .
C22 Mo1 C21 C24 -129.26(17) . .
C22 Mo1 C21 C24 -162.75(16) 7_565 .
C10 Mo1 C21 C24 -82.45(15) . .
C20 C21 C22 C22 -1.79(9) . 7_565
C24 C21 C22 C22 -164.15(9) . 7_565
Mo1 C21 C22 C22 61.30(3) . 7_565
C20 C21 C22 C25 177.38(11) . .
C24 C21 C22 C25 15.03(17) . .
Mo1 C21 C22 C25 -119.53(11) . .
C20 C21 C22 Mo1 -63.09(7) . .
C24 C21 C22 Mo1 134.55(11) . .
N1 Mo1 C22 C22 -119.79(6) . 7_565
N11 Mo1 C22 C22 62.03(3) 7_565 7_565
N11 Mo1 C22 C22 121.59(3) . 7_565
C20 Mo1 C22 C22 -79.46(3) . 7_565
C21 Mo1 C22 C22 -35.41(4) 7_565 7_565
C21 Mo1 C22 C22 -120.41(6) . 7_565
C10 Mo1 C22 C22 94.278(15) . 7_565
N1 Mo1 C22 C21 0.63(10) . .
N11 Mo1 C22 C21 -177.56(6) 7_565 .
N11 Mo1 C22 C21 -117.99(7) . .
C20 Mo1 C22 C21 40.95(6) . .
C21 Mo1 C22 C21 85.00(9) 7_565 .
C22 Mo1 C22 C21 120.41(6) 7_565 .
C10 Mo1 C22 C21 -145.31(6) . .
N1 Mo1 C22 C25 119.19(13) . .
N11 Mo1 C22 C25 -59.00(14) 7_565 .
N11 Mo1 C22 C25 0.57(14) . .
C20 Mo1 C22 C25 159.51(15) . .
C21 Mo1 C22 C25 -156.44(15) 7_565 .
C21 Mo1 C22 C25 118.56(16) . .
C22 Mo1 C22 C25 -121.03(13) 7_565 .
C10 Mo1 C22 C25 -26.75(14) . .
