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#$Date: 2025-04-05 06:01:26 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298899 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/77/7717708.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_7717708
loop_
_publ_author_name
'Mondal, Palash'
'Dutta, Poulami'
'Mani, Ganesan'
_publ_section_title
;
 Mo(0) carbonyl complexes bearing the bis(3,5-dimethylpyrazole) ligand:
 catalysis of the regioselective [2 + 2 + 2] cycloaddition of terminal
 alkynes to synthesize 1,3,5-isomers.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2654
_journal_page_last               2663
_journal_paper_doi               10.1039/d4dt02725f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C32 H40 Cl4 Mo2 N8 O8'
_chemical_formula_weight         998.40
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-09-25 deposited with the CCDC.	2024-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.6388(7)
_cell_length_b                   13.4796(5)
_cell_length_c                   16.9256(6)
_cell_measurement_reflns_used    71428
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      24.997
_cell_measurement_theta_min      1.893
_cell_volume                     4072.5(3)
_computing_molecular_graphics    ORTEP
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'D8 QUEST'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0616
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            71428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.893
_diffrn_source                   'Fine focused sealed tube'
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brownish-yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.026
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6872
_refine_diff_density_max         1.835
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7155
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+10.6387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6242
_reflns_number_total             7155
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02725f2.cif
_cod_data_source_block           binuclearMo
_cod_depositor_comments
'Adding full bibliography for 7717708--7717709.cif.'
_cod_original_cell_volume        4072.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7717708
_shelx_shelxl_version_number     2019/3
_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+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
C1 C 0.84045(18) 0.8960(2) 0.6448(2) 0.0158(7) Uani 1 1 d . . . . .
H1A H 0.879731 0.904108 0.616464 0.019 Uiso 1 1 calc R U . . .
H1B H 0.811983 0.958880 0.639151 0.019 Uiso 1 1 calc R U . . .
C2 C 0.8344(2) 0.7213(2) 0.6109(2) 0.0196(7) Uani 1 1 d . . . . .
H2A H 0.869732 0.729028 0.577435 0.023 Uiso 1 1 calc R U . . .
H2B H 0.800492 0.665289 0.587675 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8781(2) 0.6974(3) 0.6993(2) 0.0239(8) Uani 1 1 d . . . . .
H3A H 0.842898 0.676821 0.730273 0.029 Uiso 1 1 calc R U . . .
H3B H 0.912467 0.641230 0.699698 0.029 Uiso 1 1 calc R U . . .
C4 C 0.9231(2) 0.7862(3) 0.7416(2) 0.0241(8) Uani 1 1 d . . . . .
H4A H 0.944905 0.771684 0.801003 0.029 Uiso 1 1 calc R U . . .
H4B H 0.964775 0.798671 0.717525 0.029 Uiso 1 1 calc R U . . .
C5 C 0.9203(2) 0.9601(3) 0.7741(2) 0.0239(8) Uani 1 1 d . . . . .
H5A H 0.962910 0.970394 0.751059 0.029 Uiso 1 1 calc R U . . .
H5B H 0.941190 0.943844 0.833367 0.029 Uiso 1 1 calc R U . . .
C6 C 0.87643(18) 1.0545(3) 0.7661(2) 0.0188(7) Uani 1 1 d . . . . .
C7 C 0.82714(19) 1.0805(3) 0.8104(2) 0.0188(7) Uani 1 1 d . . . . .
C8 C 0.8081(2) 1.0283(3) 0.8795(2) 0.0252(8) Uani 1 1 d . . . . .
H8A H 0.821323 0.957965 0.879159 0.038 Uiso 1 1 calc R U . . .
H8B H 0.754263 1.034535 0.872722 0.038 Uiso 1 1 calc R U . . .
H8C H 0.836204 1.058127 0.932151 0.038 Uiso 1 1 calc R U . . .
C9 C 0.87683(19) 1.1345(3) 0.7132(2) 0.0190(7) Uani 1 1 d . . . . .
C10 C 0.9173(2) 1.1452(3) 0.6491(2) 0.0260(8) Uani 1 1 d . . . . .
H10A H 0.966063 1.112203 0.667993 0.039 Uiso 1 1 calc R U . . .
H10B H 0.924611 1.215763 0.639802 0.039 Uiso 1 1 calc R U . . .
H10C H 0.887576 1.114704 0.597456 0.039 Uiso 1 1 calc R U . . .
C11 C 0.74556(18) 1.2324(2) 0.8062(2) 0.0155(7) Uani 1 1 d . . . . .
H11A H 0.771300 1.281934 0.847891 0.019 Uiso 1 1 calc R U . . .
H11B H 0.713502 1.190630 0.830281 0.019 Uiso 1 1 calc R U . . .
C12 C 0.65039(19) 1.3590(2) 0.7548(2) 0.0186(7) Uani 1 1 d . . . . .
H12A H 0.625764 1.400204 0.706078 0.022 Uiso 1 1 calc R U . . .
H12B H 0.682145 1.403189 0.797423 0.022 Uiso 1 1 calc R U . . .
C13 C 0.5908(2) 1.3123(3) 0.7880(2) 0.0203(7) Uani 1 1 d . . . . .
H13A H 0.614812 1.281573 0.842276 0.024 Uiso 1 1 calc R U . . .
H13B H 0.555980 1.364298 0.795836 0.024 Uiso 1 1 calc R U . . .
C14 C 0.54716(19) 1.2340(2) 0.7291(2) 0.0178(7) Uani 1 1 d . . . . .
H14A H 0.512131 1.199884 0.754317 0.021 Uiso 1 1 calc R U . . .
H14B H 0.517386 1.265996 0.677419 0.021 Uiso 1 1 calc R U . . .
C15 C 0.64978(18) 1.2114(2) 0.67306(19) 0.0137(7) Uani 1 1 d . . . . .
H15A H 0.620401 1.246921 0.623002 0.016 Uiso 1 1 calc R U . . .
H15B H 0.681309 1.161431 0.655977 0.016 Uiso 1 1 calc R U . . .
C16 C 0.55585(18) 1.0831(2) 0.6558(2) 0.0149(7) Uani 1 1 d . . . . .
H16A H 0.522785 1.114642 0.605683 0.018 Uiso 1 1 calc R U . . .
H16B H 0.523489 1.048880 0.684496 0.018 Uiso 1 1 calc R U . . .
C17 C 0.60394(17) 1.0074(2) 0.6304(2) 0.0136(7) Uani 1 1 d . . . . .
C18 C 0.61868(17) 1.0013(2) 0.55313(19) 0.0134(6) Uani 1 1 d . . . . .
C19 C 0.59124(19) 1.0664(3) 0.4795(2) 0.0178(7) Uani 1 1 d . . . . .
H19A H 0.536516 1.071187 0.464754 0.027 Uiso 1 1 calc R U . . .
H19B H 0.606007 1.038160 0.433142 0.027 Uiso 1 1 calc R U . . .
H19C H 0.613149 1.132689 0.492113 0.027 Uiso 1 1 calc R U . . .
C20 C 0.64387(18) 0.9306(2) 0.67699(19) 0.0136(7) Uani 1 1 d . . . . .
C21 C 0.6459(2) 0.8947(3) 0.7613(2) 0.0204(7) Uani 1 1 d . . . . .
H21A H 0.625479 0.946052 0.789715 0.031 Uiso 1 1 calc R U . . .
H21B H 0.697746 0.880332 0.792822 0.031 Uiso 1 1 calc R U . . .
H21C H 0.615697 0.834273 0.756468 0.031 Uiso 1 1 calc R U . . .
C22 C 0.73030(19) 0.7992(2) 0.6471(2) 0.0161(7) Uani 1 1 d . . . . .
H22A H 0.702327 0.737307 0.627251 0.019 Uiso 1 1 calc R U . . .
H22B H 0.753500 0.793526 0.707383 0.019 Uiso 1 1 calc R U . . .
C23 C 0.77730(19) 0.9862(3) 0.4616(2) 0.0189(7) Uani 1 1 d . . . . .
C24 C 0.6588(2) 0.8898(2) 0.3586(2) 0.0188(7) Uani 1 1 d . . . . .
C25 C 0.7877(2) 0.7893(3) 0.4109(2) 0.0209(8) Uani 1 1 d . . . . .
C26 C 0.6613(2) 0.7287(3) 0.4534(2) 0.0210(8) Uani 1 1 d . . . . .
C27 C 0.8434(2) 1.4340(3) 0.7701(2) 0.0269(8) Uani 1 1 d . . . . .
C28 C 0.7309(2) 1.4757(3) 0.6280(2) 0.0266(8) Uani 1 1 d . . . . .
C29 C 0.8633(2) 1.4005(3) 0.6225(2) 0.0310(9) Uani 1 1 d . . . . .
C30 C 0.7407(2) 1.2958(3) 0.5544(2) 0.0244(8) Uani 1 1 d . . . . .
C31 C 0.5359(3) 0.6061(3) 0.5916(3) 0.0326(9) Uani 1 1 d D . . . .
H31A H 0.550881 0.580731 0.543775 0.039 Uiso 1 1 calc R U . A 1
H31B H 0.578222 0.591839 0.641085 0.039 Uiso 1 1 calc R U . A 1
N1 N 0.78903(15) 0.8144(2) 0.60494(17) 0.0148(6) Uani 1 1 d . . . . .
N2 N 0.87549(16) 0.8755(2) 0.73180(17) 0.0179(6) Uani 1 1 d . . . . .
N3 N 0.80018(15) 1.1712(2) 0.78297(16) 0.0150(6) Uani 1 1 d . . . . .
N4 N 0.83080(15) 1.2063(2) 0.72391(17) 0.0167(6) Uani 1 1 d . . . . .
N5 N 0.69893(15) 1.2834(2) 0.73067(16) 0.0139(6) Uani 1 1 d . . . . .
N6 N 0.59892(15) 1.1614(2) 0.71061(17) 0.0143(6) Uani 1 1 d . . . . .
N7 N 0.66384(15) 0.9249(2) 0.55211(16) 0.0140(6) Uani 1 1 d . . . . .
N8 N 0.67994(15) 0.8834(2) 0.62901(16) 0.0137(6) Uani 1 1 d . . . . .
O1 O 0.80367(15) 1.0598(2) 0.45070(16) 0.0293(6) Uani 1 1 d . . . . .
O2 O 0.62036(15) 0.9077(2) 0.29234(15) 0.0285(6) Uani 1 1 d . . . . .
O3 O 0.82436(16) 0.7492(2) 0.37589(17) 0.0334(7) Uani 1 1 d . . . . .
O4 O 0.62498(17) 0.6594(2) 0.43535(16) 0.0322(7) Uani 1 1 d . . . . .
O5 O 0.87975(19) 1.4879(2) 0.81716(17) 0.0420(8) Uani 1 1 d . . . . .
O6 O 0.69872(17) 1.5481(2) 0.6046(2) 0.0426(8) Uani 1 1 d . . . . .
O7 O 0.90848(16) 1.4305(3) 0.59374(19) 0.0530(10) Uani 1 1 d . . . . .
O8 O 0.72015(17) 1.2728(2) 0.48630(16) 0.0398(8) Uani 1 1 d . . . . .
Mo1 Mo 0.72332(2) 0.85605(2) 0.46798(2) 0.01348(9) Uani 1 1 d . . . . .
Mo2 Mo 0.78554(2) 1.35308(2) 0.66889(2) 0.01660(9) Uani 1 1 d . . . . .
Cl1 Cl 0.53191(7) 0.73414(8) 0.58153(8) 0.0447(3) Uani 1 1 d . . . . .
Cl2 Cl 0.4666(7) 0.5360(7) 0.5990(4) 0.056(3) Uani 0.474(18) 1 d D . P B 1
Cl2A Cl 0.4335(4) 0.5737(6) 0.5685(7) 0.058(2) Uani 0.526(18) 1 d D . P B 2
C32 C 0.9937(5) 1.2079(7) 1.0019(7) 0.047(2) Uani 0.456(4) 1 d D . P C 1
H32A H 0.956211 1.190627 1.030939 0.056 Uiso 0.456(4) 1 calc R U P C 1
H32B H 1.036794 1.239443 1.042505 0.056 Uiso 0.456(4) 1 calc R U P C 1
Cl3 Cl 0.9537(2) 1.2939(3) 0.9232(2) 0.0500(10) Uani 0.456(4) 1 d D . P C 1
Cl4 Cl 1.0244(2) 1.0980(3) 0.9649(2) 0.0363(8) Uani 0.456(4) 1 d D . P C 1
C32A C 0.9579(7) 1.2596(7) 0.9415(8) 0.047(2) Uani 0.544(4) 1 d D . P C 2
H32C H 0.913215 1.253300 0.961625 0.056 Uiso 0.544(4) 1 calc R U P C 2
H32D H 0.940178 1.274300 0.881758 0.056 Uiso 0.544(4) 1 calc R U P C 2
Cl3A Cl 1.01407(15) 1.3645(3) 0.99419(17) 0.0747(12) Uani 0.544(4) 1 d D . P C 2
Cl4A Cl 1.0045(3) 1.1465(4) 0.9551(3) 0.0901(16) Uani 0.544(4) 1 d D . P C 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'
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
N2 C1 N1 111.2(3) . . ?
N2 C1 H1A 109.4 . . ?
N1 C1 H1A 109.4 . . ?
N2 C1 H1B 109.4 . . ?
N1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 112.1(3) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 111.3(3) . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3B 109.4 . . ?
C2 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
N2 C4 C3 111.0(3) . . ?
N2 C4 H4A 109.4 . . ?
C3 C4 H4A 109.4 . . ?
N2 C4 H4B 109.4 . . ?
C3 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 C6 113.3(3) . . ?
N2 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N2 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C9 106.1(3) . . ?
C7 C6 C5 126.6(3) . . ?
C9 C6 C5 127.4(3) . . ?
N3 C7 C6 106.4(3) . . ?
N3 C7 C8 123.1(3) . . ?
C6 C7 C8 130.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 C6 110.3(3) . . ?
N4 C9 C10 120.3(3) . . ?
C6 C9 C10 129.4(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 N5 108.2(2) . . ?
N3 C11 H11A 110.1 . . ?
N5 C11 H11A 110.1 . . ?
N3 C11 H11B 110.1 . . ?
N5 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N5 C12 C13 112.5(3) . . ?
N5 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N5 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C12 110.9(3) . . ?
C14 C13 H13A 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
N6 C14 C13 110.0(3) . . ?
N6 C14 H14A 109.7 . . ?
C13 C14 H14A 109.7 . . ?
N6 C14 H14B 109.7 . . ?
C13 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N6 C15 N5 111.9(3) . . ?
N6 C15 H15A 109.2 . . ?
N5 C15 H15A 109.2 . . ?
N6 C15 H15B 109.2 . . ?
N5 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N6 C16 C17 113.8(3) . . ?
N6 C16 H16A 108.8 . . ?
C17 C16 H16A 108.8 . . ?
N6 C16 H16B 108.8 . . ?
C17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C20 C17 C18 105.6(3) . . ?
C20 C17 C16 127.9(3) . . ?
C18 C17 C16 126.5(3) . . ?
N7 C18 C17 110.4(3) . . ?
N7 C18 C19 120.7(3) . . ?
C17 C18 C19 129.0(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N8 C20 C17 106.8(3) . . ?
N8 C20 C21 122.7(3) . . ?
C17 C20 C21 130.3(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C22 N1 108.3(3) . . ?
N8 C22 H22A 110.0 . . ?
N1 C22 H22A 110.0 . . ?
N8 C22 H22B 110.0 . . ?
N1 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O1 C23 Mo1 173.8(3) . . ?
O2 C24 Mo1 178.4(3) . . ?
O3 C25 Mo1 178.5(3) . . ?
O4 C26 Mo1 171.8(3) . . ?
O5 C27 Mo2 168.6(3) . . ?
O6 C28 Mo2 179.4(4) . . ?
O7 C29 Mo2 178.3(4) . . ?
O8 C30 Mo2 171.3(3) . . ?
Cl2 C31 Cl1 124.8(6) . . ?
Cl1 C31 Cl2A 101.4(4) . . ?
Cl2 C31 H31A 106.1 . . ?
Cl1 C31 H31A 106.1 . . ?
Cl2 C31 H31B 106.1 . . ?
Cl1 C31 H31B 106.1 . . ?
H31A C31 H31B 106.3 . . ?
C22 N1 C1 110.6(3) . . ?
C22 N1 C2 109.4(2) . . ?
C1 N1 C2 108.1(3) . . ?
C22 N1 Mo1 105.05(19) . . ?
C1 N1 Mo1 110.77(19) . . ?
C2 N1 Mo1 112.85(19) . . ?
C1 N2 C5 111.8(3) . . ?
C1 N2 C4 110.4(3) . . ?
C5 N2 C4 109.8(3) . . ?
C7 N3 N4 111.8(3) . . ?
C7 N3 C11 129.9(3) . . ?
N4 N3 C11 118.3(3) . . ?
C9 N4 N3 105.4(3) . . ?
C9 N4 Mo2 139.4(2) . . ?
N3 N4 Mo2 114.9(2) . . ?
C15 N5 C11 111.0(2) . . ?
C15 N5 C12 108.5(2) . . ?
C11 N5 C12 109.3(2) . . ?
C15 N5 Mo2 109.88(18) . . ?
C11 N5 Mo2 105.04(19) . . ?
C12 N5 Mo2 113.2(2) . . ?
C15 N6 C14 109.6(3) . . ?
C15 N6 C16 111.2(2) . . ?
C14 N6 C16 109.7(3) . . ?
C18 N7 N8 105.7(3) . . ?
C18 N7 Mo1 139.2(2) . . ?
N8 N7 Mo1 114.94(19) . . ?
C20 N8 N7 111.6(3) . . ?
C20 N8 C22 130.2(3) . . ?
N7 N8 C22 118.2(2) . . ?
C24 Mo1 C25 86.37(14) . . ?
C24 Mo1 C23 85.86(13) . . ?
C25 Mo1 C23 89.28(14) . . ?
C24 Mo1 C26 84.74(14) . . ?
C25 Mo1 C26 87.73(14) . . ?
C23 Mo1 C26 170.30(13) . . ?
C24 Mo1 N7 102.96(12) . . ?
C25 Mo1 N7 170.66(13) . . ?
C23 Mo1 N7 91.09(12) . . ?
C26 Mo1 N7 93.35(12) . . ?
C24 Mo1 N1 173.60(12) . . ?
C25 Mo1 N1 99.01(12) . . ?
C23 Mo1 N1 97.60(11) . . ?
C26 Mo1 N1 91.98(12) . . ?
N7 Mo1 N1 71.69(9) . . ?
C29 Mo2 C28 87.27(17) . . ?
C29 Mo2 C30 83.66(15) . . ?
C28 Mo2 C30 87.38(16) . . ?
C29 Mo2 C27 83.63(16) . . ?
C28 Mo2 C27 86.61(15) . . ?
C30 Mo2 C27 166.17(14) . . ?
C29 Mo2 N4 102.84(15) . . ?
C28 Mo2 N4 169.90(13) . . ?
C30 Mo2 N4 93.64(13) . . ?
C27 Mo2 N4 94.46(13) . . ?
C29 Mo2 N5 174.62(14) . . ?
C28 Mo2 N5 98.07(13) . . ?
C30 Mo2 N5 97.21(12) . . ?
C27 Mo2 N5 95.95(12) . . ?
N4 Mo2 N5 71.83(10) . . ?
Cl3 C32 Cl4 113.2(7) . . ?
Cl3 C32 H32A 108.9 . . ?
Cl4 C32 H32A 108.9 . . ?
Cl3 C32 H32B 108.9 . . ?
Cl4 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
Cl4A C32A Cl3A 114.8(7) . . ?
Cl4A C32A H32C 108.6 . . ?
Cl3A C32A H32C 108.6 . . ?
Cl4A C32A H32D 108.6 . . ?
Cl3A C32A H32D 108.6 . . ?
H32C C32A H32D 107.5 . . ?
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
C1 N2 1.455(4) . ?
C1 N1 1.487(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N1 1.500(4) . ?
C2 C3 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.517(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.476(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.472(5) . ?
C5 C6 1.498(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.386(5) . ?
C6 C9 1.403(5) . ?
C7 N3 1.352(4) . ?
C7 C8 1.494(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N4 1.341(4) . ?
C9 C10 1.495(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 N3 1.449(4) . ?
C11 N5 1.491(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N5 1.496(4) . ?
C12 C13 1.519(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.516(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N6 1.471(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N6 1.450(4) . ?
C15 N5 1.489(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N6 1.480(4) . ?
C16 C17 1.501(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C20 1.382(5) . ?
C17 C18 1.414(4) . ?
C18 N7 1.334(4) . ?
C18 C19 1.489(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N8 1.353(4) . ?
C20 C21 1.497(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N8 1.448(4) . ?
C22 N1 1.483(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 O1 1.145(4) . ?
C23 Mo1 2.041(4) . ?
C24 O2 1.170(4) . ?
C24 Mo1 1.948(4) . ?
C25 O3 1.159(4) . ?
C25 Mo1 1.962(4) . ?
C26 O4 1.142(4) . ?
C26 Mo1 2.045(4) . ?
C27 O5 1.145(5) . ?
C27 Mo2 2.056(4) . ?
C28 O6 1.155(5) . ?
C28 Mo2 1.959(4) . ?
C29 O7 1.159(5) . ?
C29 Mo2 1.945(4) . ?
C30 O8 1.148(4) . ?
C30 Mo2 2.029(4) . ?
C31 Cl2 1.635(6) . ?
C31 Cl1 1.734(4) . ?
C31 Cl2A 1.885(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N1 Mo1 2.357(3) . ?
N3 N4 1.370(4) . ?
N4 Mo2 2.245(3) . ?
N5 Mo2 2.357(3) . ?
N7 N8 1.368(4) . ?
N7 Mo1 2.242(3) . ?
C32 Cl3 1.762(9) . ?
C32 Cl4 1.768(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32A Cl4A 1.736(11) . ?
C32A Cl3A 1.831(10) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
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
N1 C2 C3 C4 -51.2(4) . . . . ?
C2 C3 C4 N2 50.9(4) . . . . ?
N2 C5 C6 C7 78.4(4) . . . . ?
N2 C5 C6 C9 -101.9(4) . . . . ?
C9 C6 C7 N3 0.5(4) . . . . ?
C5 C6 C7 N3 -179.7(3) . . . . ?
C9 C6 C7 C8 -175.1(4) . . . . ?
C5 C6 C7 C8 4.7(6) . . . . ?
C7 C6 C9 N4 0.3(4) . . . . ?
C5 C6 C9 N4 -179.5(3) . . . . ?
C7 C6 C9 C10 -177.1(3) . . . . ?
C5 C6 C9 C10 3.1(6) . . . . ?
N5 C12 C13 C14 -51.5(4) . . . . ?
C12 C13 C14 N6 53.7(4) . . . . ?
N6 C16 C17 C20 75.8(4) . . . . ?
N6 C16 C17 C18 -103.0(4) . . . . ?
C20 C17 C18 N7 0.8(4) . . . . ?
C16 C17 C18 N7 179.9(3) . . . . ?
C20 C17 C18 C19 -179.0(3) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C18 C17 C20 N8 0.3(3) . . . . ?
C16 C17 C20 N8 -178.7(3) . . . . ?
C18 C17 C20 C21 -174.8(3) . . . . ?
C16 C17 C20 C21 6.2(6) . . . . ?
N8 C22 N1 C1 70.3(3) . . . . ?
N8 C22 N1 C2 -170.7(3) . . . . ?
N8 C22 N1 Mo1 -49.3(3) . . . . ?
N2 C1 N1 C22 58.0(3) . . . . ?
N2 C1 N1 C2 -61.8(3) . . . . ?
N2 C1 N1 Mo1 174.09(19) . . . . ?
C3 C2 N1 C22 -65.2(4) . . . . ?
C3 C2 N1 C1 55.4(3) . . . . ?
C3 C2 N1 Mo1 178.3(2) . . . . ?
N1 C1 N2 C5 -174.0(3) . . . . ?
N1 C1 N2 C4 63.5(3) . . . . ?
C6 C5 N2 C1 56.2(4) . . . . ?
C6 C5 N2 C4 179.1(3) . . . . ?
C3 C4 N2 C1 -56.9(4) . . . . ?
C3 C4 N2 C5 179.4(3) . . . . ?
C6 C7 N3 N4 -1.1(4) . . . . ?
C8 C7 N3 N4 174.9(3) . . . . ?
C6 C7 N3 C11 178.2(3) . . . . ?
C8 C7 N3 C11 -5.7(5) . . . . ?
N5 C11 N3 C7 -142.5(3) . . . . ?
N5 C11 N3 N4 36.8(4) . . . . ?
C6 C9 N4 N3 -0.9(4) . . . . ?
C10 C9 N4 N3 176.7(3) . . . . ?
C6 C9 N4 Mo2 -174.7(3) . . . . ?
C10 C9 N4 Mo2 2.9(5) . . . . ?
C7 N3 N4 C9 1.3(4) . . . . ?
C11 N3 N4 C9 -178.2(3) . . . . ?
C7 N3 N4 Mo2 176.8(2) . . . . ?
C11 N3 N4 Mo2 -2.6(3) . . . . ?
N6 C15 N5 C11 60.3(3) . . . . ?
N6 C15 N5 C12 -59.8(3) . . . . ?
N6 C15 N5 Mo2 176.0(2) . . . . ?
N3 C11 N5 C15 69.4(3) . . . . ?
N3 C11 N5 C12 -171.0(3) . . . . ?
N3 C11 N5 Mo2 -49.3(3) . . . . ?
C13 C12 N5 C15 53.1(4) . . . . ?
C13 C12 N5 C11 -68.0(3) . . . . ?
C13 C12 N5 Mo2 175.3(2) . . . . ?
N5 C15 N6 C14 64.2(3) . . . . ?
N5 C15 N6 C16 -174.3(3) . . . . ?
C13 C14 N6 C15 -59.8(3) . . . . ?
C13 C14 N6 C16 177.8(3) . . . . ?
C17 C16 N6 C15 56.1(4) . . . . ?
C17 C16 N6 C14 177.6(3) . . . . ?
C17 C18 N7 N8 -1.6(3) . . . . ?
C19 C18 N7 N8 178.2(3) . . . . ?
C17 C18 N7 Mo1 -176.4(2) . . . . ?
C19 C18 N7 Mo1 3.5(5) . . . . ?
C17 C20 N8 N7 -1.4(4) . . . . ?
C21 C20 N8 N7 174.2(3) . . . . ?
C17 C20 N8 C22 178.9(3) . . . . ?
C21 C20 N8 C22 -5.5(5) . . . . ?
C18 N7 N8 C20 1.9(3) . . . . ?
Mo1 N7 N8 C20 178.1(2) . . . . ?
C18 N7 N8 C22 -178.3(3) . . . . ?
Mo1 N7 N8 C22 -2.1(3) . . . . ?
N1 C22 N8 C20 -143.7(3) . . . . ?
N1 C22 N8 N7 36.5(4) . . . . ?
