#------------------------------------------------------------------------------
#$Date: 2023-09-05 22:55:41 +0300 (Tue, 05 Sep 2023) $
#$Revision: 286136 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/80/1568083.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_1568083
loop_
_publ_author_name
'Hegg, Alexander S.'
'Mercado, Brandon Q.'
'Miller, Alexander J. M.'
'Holland, Patrick L.'
_publ_section_title
;
 Catalytic reduction of dinitrogen to ammonia using molybdenum porphyrin
 complexes.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              429
_journal_page_last               449
_journal_paper_doi               10.1039/d2fd00166g
_journal_volume                  243
_journal_year                    2023
_chemical_formula_moiety         'C56 H52 Cl2 Mo N4, 2(C7 H8)'
_chemical_formula_sum            'C70 H68 Cl2 Mo N4'
_chemical_formula_weight         1132.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-22 deposited with the CCDC.	2022-11-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.033(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8644(10)
_cell_length_b                   25.0963(9)
_cell_length_c                   11.9054(9)
_cell_measurement_reflns_used    6113
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      67.6120
_cell_measurement_theta_min      2.8550
_cell_volume                     5732.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.61a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2759
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            100161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         2.899
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    3.078
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.40.61a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.334
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     283
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0974
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1621P)²+0.2669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2794
_reflns_number_total             5112
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2fd00166g2.cif
_cod_data_source_block           007a-21088
_cod_depositor_comments
'Adding full bibliography for 1568082--1568083.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1568083
_shelx_shelxl_version_number     2014/7
_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_min   0.655
_shelx_estimated_absorpt_t_max   0.941
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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_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 0.5000 0.69902(4) 0.7500 0.0663(4) Uani 1 2 d S T P . .
Cl1 Cl 0.46984(11) 0.69950(9) 0.54534(19) 0.0717(6) Uani 1 1 d . . . . .
N1 N 0.4271(3) 0.6410(2) 0.7519(6) 0.0556(16) Uani 1 1 d . . . . .
N2 N 0.4269(3) 0.7568(2) 0.7514(6) 0.0540(15) Uani 1 1 d . . . . .
C1 C 0.4375(4) 0.5864(3) 0.7523(7) 0.0548(18) Uani 1 1 d . . . . .
C2 C 0.3747(4) 0.5604(3) 0.7587(7) 0.0565(19) Uani 1 1 d . . . . .
H2 H 0.3675 0.5230 0.7595 0.068 Uiso 1 1 calc R U . . .
C3 C 0.3268(4) 0.5987(3) 0.7633(7) 0.0593(19) Uani 1 1 d . . . . .
H3 H 0.2804 0.5929 0.7681 0.071 Uiso 1 1 calc R U . . .
C4 C 0.3595(4) 0.6496(3) 0.7596(7) 0.0546(19) Uani 1 1 d . . . . .
C5 C 0.3282(4) 0.6989(3) 0.7647(7) 0.0556(17) Uani 1 1 d . . . . .
C6 C 0.3588(4) 0.7485(3) 0.7592(7) 0.0552(19) Uani 1 1 d . . . . .
C7 C 0.3273(4) 0.7993(3) 0.7637(7) 0.0563(18) Uani 1 1 d . . . . .
H7 H 0.2809 0.8052 0.7687 0.068 Uiso 1 1 calc R U . . .
C8 C 0.3745(4) 0.8379(3) 0.7597(7) 0.059(2) Uani 1 1 d . . . . .
H8 H 0.3673 0.8753 0.7612 0.071 Uiso 1 1 calc R U . . .
C9 C 0.4378(4) 0.8115(3) 0.7527(7) 0.0528(18) Uani 1 1 d . . . . .
C10 C 0.5000 0.8363(4) 0.7500 0.057(3) Uani 1 2 d S T P . .
C11 C 0.2592(4) 0.6983(3) 0.7960(7) 0.0585(19) Uani 1 1 d . . . . .
C12 C 0.1968(4) 0.7071(3) 0.7121(8) 0.061(2) Uani 1 1 d . . . . .
C13 C 0.1342(5) 0.7063(3) 0.7445(8) 0.070(2) Uani 1 1 d . . . . .
H13 H 0.0916 0.7124 0.6875 0.083 Uiso 1 1 calc R U . . .
C14 C 0.1334(4) 0.6966(3) 0.8581(8) 0.065(2) Uani 1 1 d . . . . .
C15 C 0.1950(4) 0.6867(3) 0.9374(8) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.1942 0.6789 1.0151 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2587(4) 0.6874(3) 0.9108(7) 0.062(2) Uani 1 1 d . . . . .
C17 C 0.1957(5) 0.7182(4) 0.5852(8) 0.072(2) Uani 1 1 d . . . . .
H17A H 0.2174 0.7528 0.5797 0.108 Uiso 1 1 calc R U . . .
H17B H 0.1474 0.7186 0.5377 0.108 Uiso 1 1 calc R U . . .
H17C H 0.2216 0.6902 0.5569 0.108 Uiso 1 1 calc R U . . .
C18 C 0.0670(4) 0.6969(4) 0.8968(8) 0.071(2) Uani 1 1 d . . . . .
H18A H 0.0772 0.6867 0.9790 0.107 Uiso 1 1 calc R U . . .
H18B H 0.0340 0.6714 0.8500 0.107 Uiso 1 1 calc R U . . .
H18C H 0.0466 0.7327 0.8867 0.107 Uiso 1 1 calc R U . . .
C19 C 0.3252(4) 0.6775(4) 1.0024(8) 0.069(2) Uani 1 1 d . . . . .
H19A H 0.3385 0.6399 1.0002 0.103 Uiso 1 1 calc R U . . .
H19B H 0.3185 0.6859 1.0791 0.103 Uiso 1 1 calc R U . . .
H19C H 0.3622 0.7001 0.9875 0.103 Uiso 1 1 calc R U . . .
C20 C 0.5000 0.5611(4) 0.7500 0.051(2) Uani 1 2 d S T P . .
C21 C 0.5000 0.5008(4) 0.7500 0.060(3) Uani 1 2 d S T P . .
C22 C 0.4657(4) 0.4736(3) 0.6486(7) 0.0577(19) Uani 1 1 d . . . . .
C23 C 0.4679(4) 0.4177(3) 0.6498(8) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.4472 0.3984 0.5809 0.074 Uiso 1 1 calc R U . . .
C24 C 0.5000 0.3907(5) 0.7500 0.067(3) Uani 1 2 d S T P . .
C25 C 0.4266(4) 0.5019(4) 0.5416(8) 0.071(2) Uani 1 1 d . . . . .
H25A H 0.3776 0.5054 0.5425 0.107 Uiso 1 1 calc R U . . .
H25B H 0.4297 0.4814 0.4729 0.107 Uiso 1 1 calc R U . . .
H25C H 0.4468 0.5373 0.5390 0.107 Uiso 1 1 calc R U . . .
C26 C 0.5000 0.3296(5) 0.7500 0.090(4) Uani 1 2 d S T P . .
H26A H 0.5247 0.3166 0.8273 0.135 Uiso 0.5 1 calc R U P A -1
H26B H 0.4518 0.3166 0.7304 0.135 Uiso 0.5 1 calc R U P A -1
H26C H 0.5234 0.3166 0.6923 0.135 Uiso 0.5 1 calc R U P A -1
C27 C 0.5000 0.8966(3) 0.7500 0.0311(18) Uani 1 2 d S T P . .
C28 C 0.5280(5) 0.9246(4) 0.8503(10) 0.078(3) Uani 1 1 d . . . . .
C29 C 0.5265(5) 0.9800(4) 0.8498(11) 0.088(3) Uani 1 1 d . . . . .
H29 H 0.5444 0.9986 0.9207 0.105 Uiso 1 1 calc R U . . .
C30 C 0.5000 1.0083(6) 0.7500 0.099(6) Uani 1 2 d S T P . .
C31 C 0.5587(5) 0.8952(4) 0.9641(8) 0.080(3) Uani 1 1 d . . . . .
H31A H 0.5272 0.8663 0.9729 0.121 Uiso 1 1 calc R U . . .
H31B H 0.5643 0.9201 1.0293 0.121 Uiso 1 1 calc R U . . .
H31C H 0.6042 0.8803 0.9634 0.121 Uiso 1 1 calc R U . . .
C32 C 0.5000 1.0676(6) 0.7500 0.151(10) Uani 1 2 d S T P . .
H32A H 0.4790 1.0806 0.6711 0.227 Uiso 0.5 1 calc R U P B -1
H32B H 0.4729 1.0806 0.8025 0.227 Uiso 0.5 1 calc R U P B -1
H32C H 0.5480 1.0806 0.7765 0.227 Uiso 0.5 1 calc R U P B -1
C33A C 0.2679(9) 0.9548(7) 0.7486(16) 0.089(5) Uani 0.624(13) 1 d D U P C 1
C34A C 0.2828(10) 0.9547(9) 0.6409(14) 0.080(5) Uani 0.624(13) 1 d D U P C 1
H34A H 0.3196 0.9759 0.6274 0.096 Uiso 0.624(13) 1 calc R U P C 1
C35A C 0.2427(7) 0.9226(6) 0.5529(16) 0.084(5) Uani 0.624(13) 1 d D U P C 1
H35A H 0.2520 0.9238 0.4786 0.101 Uiso 0.624(13) 1 calc R U P C 1
C36A C 0.1897(11) 0.8890(11) 0.568(2) 0.086(6) Uani 0.624(13) 1 d D U P C 1
H36A H 0.1661 0.8653 0.5079 0.103 Uiso 0.624(13) 1 calc R U P C 1
C37A C 0.1730(11) 0.8919(9) 0.6744(17) 0.100(6) Uani 0.624(13) 1 d D U P C 1
H37A H 0.1354 0.8714 0.6870 0.120 Uiso 0.624(13) 1 calc R U P C 1
C38A C 0.2114(15) 0.9250(10) 0.763(2) 0.093(7) Uani 0.624(13) 1 d D U P C 1
H38A H 0.1987 0.9271 0.8346 0.111 Uiso 0.624(13) 1 calc R U P C 1
C39A C 0.3151(19) 0.9841(16) 0.842(3) 0.139(13) Uani 0.624(13) 1 d D U P C 1
H39A H 0.3288 0.9614 0.9113 0.208 Uiso 0.624(13) 1 calc R U P C 1
H39B H 0.2916 1.0160 0.8605 0.208 Uiso 0.624(13) 1 calc R U P C 1
H39C H 0.3567 0.9946 0.8177 0.208 Uiso 0.624(13) 1 calc R U P C 1
C33B C 0.2125(13) 0.9173(10) 0.664(3) 0.081(6) Uani 0.376(13) 1 d D U P C 2
C34B C 0.216(3) 0.9144(19) 0.782(3) 0.092(9) Uani 0.376(13) 1 d D U P C 2
H34B H 0.1915 0.8872 0.8101 0.111 Uiso 0.376(13) 1 calc R U P C 2
C35B C 0.2557(16) 0.9508(12) 0.859(3) 0.103(8) Uani 0.376(13) 1 d D U P C 2
H35B H 0.2535 0.9515 0.9380 0.123 Uiso 0.376(13) 1 calc R U P C 2
C36B C 0.299(3) 0.986(3) 0.821(4) 0.110(12) Uani 0.376(13) 1 d D U P C 2
H36B H 0.3249 1.0122 0.8729 0.132 Uiso 0.376(13) 1 calc R U P C 2
C37B C 0.3035(15) 0.9844(14) 0.706(3) 0.102(8) Uani 0.376(13) 1 d D U P C 2
H37B H 0.3387 1.0037 0.6827 0.122 Uiso 0.376(13) 1 calc R U P C 2
C38B C 0.2556(15) 0.9536(13) 0.627(3) 0.079(7) Uani 0.376(13) 1 d D U P C 2
H38B H 0.2521 0.9573 0.5466 0.095 Uiso 0.376(13) 1 calc R U P C 2
C39B C 0.162(2) 0.882(2) 0.588(4) 0.112(14) Uani 0.376(13) 1 d D U P C 2
H39D H 0.1613 0.8481 0.6267 0.168 Uiso 0.376(13) 1 calc R U P C 2
H39E H 0.1758 0.8768 0.5153 0.168 Uiso 0.376(13) 1 calc R U P C 2
H39F H 0.1159 0.8988 0.5709 0.168 Uiso 0.376(13) 1 calc R U 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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 Mo1 N2 90.3(3) 2_656 . ?
N2 Mo1 N1 89.9(2) 2_656 2_656 ?
N2 Mo1 N1 179.7(3) . 2_656 ?
N2 Mo1 N1 179.7(3) 2_656 . ?
N2 Mo1 N1 89.9(2) . . ?
N1 Mo1 N1 89.9(3) 2_656 . ?
N2 Mo1 Cl1 90.80(19) 2_656 2_656 ?
N2 Mo1 Cl1 88.79(19) . 2_656 ?
N1 Mo1 Cl1 91.38(19) 2_656 2_656 ?
N1 Mo1 Cl1 89.03(19) . 2_656 ?
N2 Mo1 Cl1 88.79(19) 2_656 . ?
N2 Mo1 Cl1 90.80(19) . . ?
N1 Mo1 Cl1 89.03(19) 2_656 . ?
N1 Mo1 Cl1 91.38(19) . . ?
Cl1 Mo1 Cl1 179.42(12) 2_656 . ?
C1 N1 C4 107.3(6) . . ?
C1 N1 Mo1 126.6(5) . . ?
C4 N1 Mo1 126.0(5) . . ?
C9 N2 C6 107.4(6) . . ?
C9 N2 Mo1 126.0(4) . . ?
C6 N2 Mo1 126.5(5) . . ?
N1 C1 C20 125.4(7) . . ?
N1 C1 C2 108.8(6) . . ?
C20 C1 C2 125.8(7) . . ?
C3 C2 C1 108.0(7) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
C2 C3 C4 107.4(6) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 126.2(7) . . ?
N1 C4 C3 108.5(6) . . ?
C5 C4 C3 125.3(6) . . ?
C6 C5 C4 125.8(6) . . ?
C6 C5 C11 117.2(6) . . ?
C4 C5 C11 116.4(7) . . ?
C5 C6 N2 125.4(6) . . ?
C5 C6 C7 126.5(7) . . ?
N2 C6 C7 108.1(7) . . ?
C8 C7 C6 108.8(7) . . ?
C8 C7 H7 125.6 . . ?
C6 C7 H7 125.6 . . ?
C7 C8 C9 107.1(7) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 125.3(7) . . ?
N2 C9 C8 108.6(6) . . ?
C10 C9 C8 126.0(7) . . ?
C9 C10 C9 126.9(10) 2_656 . ?
C9 C10 C27 116.5(5) 2_656 . ?
C9 C10 C27 116.5(5) . . ?
C12 C11 C16 120.0(7) . . ?
C12 C11 C5 121.1(7) . . ?
C16 C11 C5 118.8(7) . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 C17 121.3(7) . . ?
C13 C12 C17 119.3(8) . . ?
C14 C13 C12 120.8(8) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 118.4(7) . . ?
C15 C14 C18 119.4(8) . . ?
C13 C14 C18 122.3(8) . . ?
C14 C15 C16 123.5(8) . . ?
C14 C15 H15 118.3 . . ?
C16 C15 H15 118.3 . . ?
C15 C16 C11 117.9(8) . . ?
C15 C16 C19 121.2(8) . . ?
C11 C16 C19 120.9(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1 C20 C1 126.1(10) 2_656 . ?
C1 C20 C21 116.9(5) 2_656 . ?
C1 C20 C21 116.9(5) . . ?
C22 C21 C22 121.7(11) 2_656 . ?
C22 C21 C20 119.2(5) 2_656 . ?
C22 C21 C20 119.2(5) . . ?
C21 C22 C23 118.1(9) . . ?
C21 C22 C25 122.3(8) . . ?
C23 C22 C25 119.6(7) . . ?
C24 C23 C22 120.6(9) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C23 120.9(11) . 2_656 ?
C23 C24 C26 119.6(6) . . ?
C23 C24 C26 119.6(6) 2_656 . ?
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 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C28 118.4(10) 2_656 . ?
C28 C27 C10 120.8(5) 2_656 . ?
C28 C27 C10 120.8(5) . . ?
C27 C28 C29 120.4(10) . . ?
C27 C28 C31 120.3(8) . . ?
C29 C28 C31 119.4(10) . . ?
C30 C29 C28 121.7(12) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C29 117.4(14) . 2_656 ?
C29 C30 C32 121.3(7) . . ?
C29 C30 C32 121.3(7) 2_656 . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34A C33A C38A 119(2) . . ?
C34A C33A C39A 117(2) . . ?
C38A C33A C39A 124(2) . . ?
C33A C34A C35A 119(2) . . ?
C33A C34A H34A 120.7 . . ?
C35A C34A H34A 120.7 . . ?
C34A C35A C36A 123.9(19) . . ?
C34A C35A H35A 118.1 . . ?
C36A C35A H35A 118.1 . . ?
C35A C36A C37A 117(2) . . ?
C35A C36A H36A 121.7 . . ?
C37A C36A H36A 121.7 . . ?
C36A C37A C38A 120(2) . . ?
C36A C37A H37A 119.8 . . ?
C38A C37A H37A 119.8 . . ?
C33A C38A C37A 121(2) . . ?
C33A C38A H38A 119.3 . . ?
C37A C38A H38A 119.3 . . ?
C33A C39A H39A 109.5 . . ?
C33A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C33A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C38B C33B C34B 118(3) . . ?
C38B C33B C39B 125(4) . . ?
C34B C33B C39B 116(3) . . ?
C35B C34B C33B 121(4) . . ?
C35B C34B H34B 119.7 . . ?
C33B C34B H34B 119.7 . . ?
C34B C35B C36B 120(4) . . ?
C34B C35B H35B 120.2 . . ?
C36B C35B H35B 120.2 . . ?
C37B C36B C35B 120(5) . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C38B C37B C36B 118(4) . . ?
C38B C37B H37B 120.8 . . ?
C36B C37B H37B 120.8 . . ?
C37B C38B C33B 122(3) . . ?
C37B C38B H38B 119.2 . . ?
C33B C38B H38B 119.2 . . ?
C33B C39B H39D 109.5 . . ?
C33B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C33B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 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 N2 2.055(6) 2_656 ?
Mo1 N2 2.055(6) . ?
Mo1 N1 2.057(6) 2_656 ?
Mo1 N1 2.057(6) . ?
Mo1 Cl1 2.353(2) 2_656 ?
Mo1 Cl1 2.353(2) . ?
N1 C1 1.386(9) . ?
N1 C4 1.387(9) . ?
N2 C9 1.390(9) . ?
N2 C6 1.395(8) . ?
C1 C20 1.402(9) . ?
C1 C2 1.426(10) . ?
C2 C3 1.363(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.437(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(10) . ?
C5 C6 1.393(10) . ?
C5 C11 1.509(9) . ?
C6 C7 1.429(10) . ?
C7 C8 1.358(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.443(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(8) . ?
C10 C9 1.391(8) 2_656 ?
C10 C27 1.514(13) . ?
C11 C12 1.393(12) . ?
C11 C16 1.397(11) . ?
C12 C13 1.395(11) . ?
C12 C17 1.531(12) . ?
C13 C14 1.379(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.361(12) . ?
C14 C18 1.506(10) . ?
C15 C16 1.380(11) . ?
C15 H15 0.9500 . ?
C16 C19 1.501(12) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C1 1.402(9) 2_656 ?
C20 C21 1.514(15) . ?
C21 C22 1.400(9) 2_656 ?
C21 C22 1.400(9) . ?
C22 C23 1.402(11) . ?
C22 C25 1.488(12) . ?
C23 C24 1.377(10) . ?
C23 H23 0.9500 . ?
C24 C23 1.377(10) 2_656 ?
C24 C26 1.532(17) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.373(12) 2_656 ?
C27 C28 1.373(12) . ?
C28 C29 1.390(13) . ?
C28 C31 1.524(14) . ?
C29 C30 1.368(13) . ?
C29 H29 0.9500 . ?
C30 C29 1.368(13) 2_656 ?
C30 C32 1.49(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A C34A 1.389(14) . ?
C33A C38A 1.397(15) . ?
C33A C39A 1.45(3) . ?
C34A C35A 1.395(15) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.396(14) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.397(15) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.402(15) . ?
C37A H37A 0.9500 . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C33B C38B 1.394(16) . ?
C33B C34B 1.395(16) . ?
C33B C39B 1.45(3) . ?
C34B C35B 1.387(17) . ?
C34B H34B 0.9500 . ?
C35B C36B 1.394(17) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.393(17) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.386(16) . ?
C37B H37B 0.9500 . ?
C38B H38B 0.9500 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 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
C4 N1 C1 C20 -177.6(7) . . . . ?
Mo1 N1 C1 C20 -0.9(11) . . . . ?
C4 N1 C1 C2 0.9(9) . . . . ?
Mo1 N1 C1 C2 177.6(5) . . . . ?
N1 C1 C2 C3 -0.6(9) . . . . ?
C20 C1 C2 C3 177.8(7) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C1 N1 C4 C5 178.3(8) . . . . ?
Mo1 N1 C4 C5 1.5(12) . . . . ?
C1 N1 C4 C3 -0.8(9) . . . . ?
Mo1 N1 C4 C3 -177.5(5) . . . . ?
C2 C3 C4 N1 0.4(9) . . . . ?
C2 C3 C4 C5 -178.7(8) . . . . ?
N1 C4 C5 C6 2.3(13) . . . . ?
C3 C4 C5 C6 -178.8(8) . . . . ?
N1 C4 C5 C11 -168.6(7) . . . . ?
C3 C4 C5 C11 10.3(12) . . . . ?
C4 C5 C6 N2 -2.3(13) . . . . ?
C11 C5 C6 N2 168.5(7) . . . . ?
C4 C5 C6 C7 179.7(8) . . . . ?
C11 C5 C6 C7 -9.6(13) . . . . ?
C9 N2 C6 C5 -177.5(8) . . . . ?
Mo1 N2 C6 C5 -1.6(12) . . . . ?
C9 N2 C6 C7 0.8(9) . . . . ?
Mo1 N2 C6 C7 176.8(5) . . . . ?
C5 C6 C7 C8 177.9(8) . . . . ?
N2 C6 C7 C8 -0.4(9) . . . . ?
C6 C7 C8 C9 -0.1(9) . . . . ?
C6 N2 C9 C10 178.0(7) . . . . ?
Mo1 N2 C9 C10 2.0(10) . . . . ?
C6 N2 C9 C8 -0.9(9) . . . . ?
Mo1 N2 C9 C8 -176.9(5) . . . . ?
C7 C8 C9 N2 0.7(9) . . . . ?
C7 C8 C9 C10 -178.2(7) . . . . ?
N2 C9 C10 C9 -1.1(6) . . . 2_656 ?
C8 C9 C10 C9 177.6(9) . . . 2_656 ?
N2 C9 C10 C27 178.9(6) . . . . ?
C8 C9 C10 C27 -2.4(9) . . . . ?
C6 C5 C11 C12 83.0(10) . . . . ?
C4 C5 C11 C12 -105.4(9) . . . . ?
C6 C5 C11 C16 -98.5(9) . . . . ?
C4 C5 C11 C16 73.2(10) . . . . ?
C16 C11 C12 C13 1.6(12) . . . . ?
C5 C11 C12 C13 -179.8(7) . . . . ?
C16 C11 C12 C17 -179.0(8) . . . . ?
C5 C11 C12 C17 -0.5(12) . . . . ?
C11 C12 C13 C14 -0.3(13) . . . . ?
C17 C12 C13 C14 -179.7(8) . . . . ?
C12 C13 C14 C15 -1.5(13) . . . . ?
C12 C13 C14 C18 178.4(8) . . . . ?
C13 C14 C15 C16 2.1(13) . . . . ?
C18 C14 C15 C16 -177.8(8) . . . . ?
C14 C15 C16 C11 -0.8(13) . . . . ?
C14 C15 C16 C19 178.5(8) . . . . ?
C12 C11 C16 C15 -1.1(12) . . . . ?
C5 C11 C16 C15 -179.7(7) . . . . ?
C12 C11 C16 C19 179.6(8) . . . . ?
C5 C11 C16 C19 1.0(12) . . . . ?
N1 C1 C20 C1 0.5(6) . . . 2_656 ?
C2 C1 C20 C1 -177.7(9) . . . 2_656 ?
N1 C1 C20 C21 -179.5(6) . . . . ?
C2 C1 C20 C21 2.3(9) . . . . ?
C1 C20 C21 C22 73.7(5) 2_656 . . 2_656 ?
C1 C20 C21 C22 -106.3(5) . . . 2_656 ?
C1 C20 C21 C22 -106.3(5) 2_656 . . . ?
C1 C20 C21 C22 73.7(5) . . . . ?
C22 C21 C22 C23 -1.6(5) 2_656 . . . ?
C20 C21 C22 C23 178.4(5) . . . . ?
C22 C21 C22 C25 177.5(8) 2_656 . . . ?
C20 C21 C22 C25 -2.5(8) . . . . ?
C21 C22 C23 C24 3.3(10) . . . . ?
C25 C22 C23 C24 -175.9(6) . . . . ?
C22 C23 C24 C23 -1.7(5) . . . 2_656 ?
C22 C23 C24 C26 178.3(5) . . . . ?
C9 C10 C27 C28 100.6(5) 2_656 . . 2_656 ?
C9 C10 C27 C28 -79.4(5) . . . 2_656 ?
C9 C10 C27 C28 -79.4(5) 2_656 . . . ?
C9 C10 C27 C28 100.6(5) . . . . ?
C28 C27 C28 C29 1.3(5) 2_656 . . . ?
C10 C27 C28 C29 -178.7(5) . . . . ?
C28 C27 C28 C31 179.1(8) 2_656 . . . ?
C10 C27 C28 C31 -0.9(8) . . . . ?
C27 C28 C29 C30 -2.6(11) . . . . ?
C31 C28 C29 C30 179.6(7) . . . . ?
C28 C29 C30 C29 1.3(6) . . . 2_656 ?
C28 C29 C30 C32 -178.7(6) . . . . ?
C38A C33A C34A C35A -3(3) . . . . ?
C39A C33A C34A C35A 174(2) . . . . ?
C33A C34A C35A C36A -2(3) . . . . ?
C34A C35A C36A C37A 6(3) . . . . ?
C35A C36A C37A C38A -4(4) . . . . ?
C34A C33A C38A C37A 5(4) . . . . ?
C39A C33A C38A C37A -172(3) . . . . ?
C36A C37A C38A C33A -1(4) . . . . ?
C38B C33B C34B C35B 7(6) . . . . ?
C39B C33B C34B C35B -171(4) . . . . ?
C33B C34B C35B C36B -8(7) . . . . ?
C34B C35B C36B C37B -2(8) . . . . ?
C35B C36B C37B C38B 12(8) . . . . ?
C36B C37B C38B C33B -13(6) . . . . ?
C34B C33B C38B C37B 3(5) . . . . ?
C39B C33B C38B C37B -178(3) . . . . ?
