#------------------------------------------------------------------------------
#$Date: 2023-07-20 02:01:57 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713526.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_7713526
loop_
_publ_author_name
'Bagchi, Sukanya'
'Kamilya, Sujit'
'Mehta, Sakshi'
'Mandal, Subhankar'
'Bandyopadhyay, Arka'
'Narayan, Awadhesh'
'Ghosh, Subrata'
'Mondal, Abhishake'
_publ_section_title
;
 Spin-State Switching: Chemical Modulation and the Impact of
 Intermolecular Interactions in Manganese(III) Complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01707A
_journal_year                    2023
_chemical_formula_sum            'C22 H26 Cl2 Mn N4 O6 Re'
_chemical_formula_weight         754.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-26 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2840(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0410(6)
_cell_length_b                   9.3416(3)
_cell_length_c                   17.2843(5)
_cell_measurement_reflns_used    7456
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.32
_cell_volume                     2563.82(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            82386
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.619
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.464
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.955
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.598
_refine_diff_density_min         -2.154
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0316
_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)+(0.0223P)²+11.6983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0738
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6639
_reflns_number_total             7891
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01707a2.cif
_cod_data_source_block           5Cl_90K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713526
_shelx_shelxl_version_number     2018/3
_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+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Re1 Re 0.14389(2) 0.27359(2) 0.53255(2) 0.02356(4) Uani 1 1 d . . . . .
Mn1 Mn 0.27332(3) 0.75812(5) 0.55640(3) 0.01708(9) Uani 1 1 d . . . . .
Cl2 Cl 0.59127(5) 1.30784(10) 0.67899(6) 0.03038(19) Uani 1 1 d . . . . .
Cl1 Cl 0.40118(6) 0.21255(9) 0.33175(6) 0.02670(17) Uani 1 1 d . . . . .
O2 O 0.31454(15) 0.9055(3) 0.63437(14) 0.0205(5) Uani 1 1 d . . . . .
O1 O 0.22841(15) 0.6082(3) 0.48043(15) 0.0214(5) Uani 1 1 d . . . . .
O5 O 0.10317(19) 0.1179(3) 0.55746(17) 0.0292(6) Uani 1 1 d . . . . .
N3 N 0.37801(17) 0.6435(3) 0.60803(16) 0.0180(5) Uani 1 1 d . . . . .
N2 N 0.22775(19) 0.6723(3) 0.64091(18) 0.0207(5) Uani 1 1 d . . . . .
N1 N 0.15665(19) 0.8502(3) 0.50578(19) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.162926 0.949339 0.525599 0.028 Uiso 1 1 calc R U . . .
N4 N 0.30618(19) 0.8708(3) 0.47490(17) 0.0209(6) Uani 1 1 d . . . . .
C5 C 0.4208(2) 0.6474(4) 0.69908(19) 0.0215(6) Uani 1 1 d . . . . .
H5A H 0.432181 0.745771 0.717711 0.026 Uiso 1 1 calc R U . . .
H5B H 0.474002 0.596802 0.714959 0.026 Uiso 1 1 calc R U . . .
C4 C 0.3645(2) 0.5770(4) 0.7397(2) 0.0247(7) Uani 1 1 d . . . . .
H4A H 0.348958 0.482295 0.716113 0.030 Uiso 1 1 calc R U . . .
H4B H 0.396584 0.565460 0.798521 0.030 Uiso 1 1 calc R U . . .
C3 C 0.2848(2) 0.6602(4) 0.7293(2) 0.0249(7) Uani 1 1 d . . . . .
H3A H 0.255090 0.613023 0.760481 0.030 Uiso 1 1 calc R U . . .
H3B H 0.299994 0.755486 0.752114 0.030 Uiso 1 1 calc R U . . .
C2 C 0.1515(2) 0.7565(4) 0.6337(2) 0.0265(7) Uani 1 1 d . . . . .
H2A H 0.167614 0.848377 0.660995 0.032 Uiso 1 1 calc R U . . .
H2B H 0.118264 0.705612 0.660020 0.032 Uiso 1 1 calc R U . . .
C1 C 0.1009(2) 0.7780(4) 0.5432(3) 0.0274(7) Uani 1 1 d . . . . .
H1A H 0.081924 0.686550 0.516390 0.033 Uiso 1 1 calc R U . . .
H1B H 0.051983 0.836874 0.536369 0.033 Uiso 1 1 calc R U . . .
C13 C 0.1149(2) 0.8571(5) 0.4137(2) 0.0311(8) Uani 1 1 d . . . . .
H13A H 0.061104 0.905226 0.399836 0.037 Uiso 1 1 calc R U . . .
H13B H 0.104069 0.760475 0.391805 0.037 Uiso 1 1 calc R U . . .
C14 C 0.1674(3) 0.9351(5) 0.3728(2) 0.0321(9) Uani 1 1 d . . . . .
H14A H 0.177677 1.031805 0.394595 0.039 Uiso 1 1 calc R U . . .
H14B H 0.135458 0.941564 0.313692 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2521(2) 0.8630(4) 0.3861(2) 0.0262(7) Uani 1 1 d . . . . .
H15A H 0.243130 0.763762 0.368666 0.031 Uiso 1 1 calc R U . . .
H15B H 0.279564 0.910923 0.352987 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3605(2) 0.9734(4) 0.4944(2) 0.0221(7) Uani 1 1 d . . . . .
H9 H 0.370135 1.020033 0.451136 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4074(2) 1.0217(4) 0.5775(2) 0.0201(6) Uani 1 1 d . . . . .
C18 C 0.4735(2) 1.1194(4) 0.5901(2) 0.0228(7) Uani 1 1 d . . . . .
H18 H 0.490107 1.144204 0.546170 0.027 Uiso 1 1 calc R U . . .
C19 C 0.5135(2) 1.1780(4) 0.6669(2) 0.0244(7) Uani 1 1 d . . . . .
C20 C 0.4921(2) 1.1393(4) 0.7348(2) 0.0252(7) Uani 1 1 d . . . . .
H20 H 0.521338 1.177237 0.787112 0.030 Uiso 1 1 calc R U . . .
C21 C 0.4268(2) 1.0440(4) 0.7231(2) 0.0235(7) Uani 1 1 d . . . . .
H21 H 0.412779 1.017056 0.768235 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3810(2) 0.9865(3) 0.6440(2) 0.0195(6) Uani 1 1 d . . . . .
C6 C 0.4024(2) 0.5429(4) 0.5706(2) 0.0185(6) Uani 1 1 d . . . . .
H6 H 0.453295 0.497982 0.599907 0.022 Uiso 1 1 calc R U . . .
C7 C 0.3568(2) 0.4945(4) 0.48672(19) 0.0178(6) Uani 1 1 d . . . . .
C8 C 0.3970(2) 0.3982(4) 0.4503(2) 0.0194(6) Uani 1 1 d . . . . .
H8 H 0.453825 0.377092 0.476910 0.023 Uiso 1 1 calc R U . . .
C9 C 0.3519(2) 0.3358(4) 0.3756(2) 0.0213(6) Uani 1 1 d . . . . .
C10 C 0.2669(2) 0.3656(4) 0.3352(2) 0.0237(7) Uani 1 1 d . . . . .
H10 H 0.237169 0.322470 0.284494 0.028 Uiso 1 1 calc R U . . .
C11 C 0.2263(2) 0.4588(4) 0.3701(2) 0.0228(7) Uani 1 1 d . . . . .
H11 H 0.169438 0.478156 0.342504 0.027 Uiso 1 1 calc R U . . .
C12 C 0.2699(2) 0.5250(4) 0.4470(2) 0.0194(6) Uani 1 1 d . . . . .
O3 O 0.1569(3) 0.3971(4) 0.6099(2) 0.0627(13) Uani 1 1 d . . . . .
O6 O 0.0762(2) 0.3398(4) 0.44044(18) 0.0388(7) Uani 1 1 d . . . . .
O4 O 0.2362(2) 0.2324(5) 0.5220(3) 0.0699(14) Uani 1 1 d . . . . .
H2 H 0.211(3) 0.583(5) 0.622(3) 0.025(11) Uiso 1 1 d . . . . .
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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
O4 Re1 O6 108.8(2) . . ?
O4 Re1 O3 112.0(3) . . ?
O6 Re1 O3 109.57(19) . . ?
O4 Re1 O5 107.92(17) . . ?
O6 Re1 O5 109.86(14) . . ?
O3 Re1 O5 108.68(15) . . ?
O2 Mn1 O1 177.41(11) . . ?
O2 Mn1 N3 91.81(11) . . ?
O1 Mn1 N3 89.09(11) . . ?
O2 Mn1 N4 89.55(11) . . ?
O1 Mn1 N4 92.70(12) . . ?
N3 Mn1 N4 99.47(12) . . ?
O2 Mn1 N1 92.92(12) . . ?
O1 Mn1 N1 85.90(11) . . ?
N3 Mn1 N1 171.69(12) . . ?
N4 Mn1 N1 87.40(12) . . ?
O2 Mn1 N2 85.13(11) . . ?
O1 Mn1 N2 92.46(12) . . ?
N3 Mn1 N2 88.85(12) . . ?
N4 Mn1 N2 170.27(12) . . ?
N1 Mn1 N2 84.75(12) . . ?
C22 O2 Mn1 126.2(2) . . ?
C12 O1 Mn1 126.7(2) . . ?
C6 N3 C5 115.3(3) . . ?
C6 N3 Mn1 124.4(2) . . ?
C5 N3 Mn1 118.7(2) . . ?
C2 N2 C3 110.7(3) . . ?
C2 N2 Mn1 106.2(2) . . ?
C3 N2 Mn1 119.0(2) . . ?
C2 N2 H2 108(3) . . ?
C3 N2 H2 107(3) . . ?
Mn1 N2 H2 105(3) . . ?
C13 N1 C1 110.5(3) . . ?
C13 N1 Mn1 119.2(2) . . ?
C1 N1 Mn1 107.3(2) . . ?
C13 N1 H1 106.4 . . ?
C1 N1 H1 106.4 . . ?
Mn1 N1 H1 106.4 . . ?
C16 N4 C15 115.2(3) . . ?
C16 N4 Mn1 124.5(2) . . ?
C15 N4 Mn1 118.6(2) . . ?
N3 C5 C4 109.3(3) . . ?
N3 C5 H5A 109.8 . . ?
C4 C5 H5A 109.8 . . ?
N3 C5 H5B 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C3 C4 C5 114.1(3) . . ?
C3 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
N2 C3 C4 112.6(3) . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N2 C2 C1 108.2(3) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C1 C2 107.3(3) . . ?
N1 C1 H1A 110.2 . . ?
C2 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N1 C13 C14 112.7(3) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 113.8(3) . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14B 108.8 . . ?
C15 C14 H14B 108.8 . . ?
H14A C14 H14B 107.7 . . ?
N4 C15 C14 109.4(3) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
N4 C16 C17 125.4(3) . . ?
N4 C16 H9 117.3 . . ?
C17 C16 H9 117.3 . . ?
C18 C17 C22 119.9(3) . . ?
C18 C17 C16 118.8(3) . . ?
C22 C17 C16 120.8(3) . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 121.5(3) . . ?
C18 C19 Cl2 118.8(3) . . ?
C20 C19 Cl2 119.7(3) . . ?
C21 C20 C19 119.0(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.3(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
O2 C22 C21 119.2(3) . . ?
O2 C22 C17 122.8(3) . . ?
C21 C22 C17 118.1(3) . . ?
N3 C6 C7 125.1(3) . . ?
N3 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C8 C7 C12 120.3(3) . . ?
C8 C7 C6 118.4(3) . . ?
C12 C7 C6 120.6(3) . . ?
C9 C8 C7 119.7(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 Cl1 119.7(3) . . ?
C10 C9 Cl1 119.4(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
O1 C12 C11 119.3(3) . . ?
O1 C12 C7 122.7(3) . . ?
C11 C12 C7 118.0(3) . . ?
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
Re1 O4 1.693(4) . ?
Re1 O6 1.707(3) . ?
Re1 O3 1.719(3) . ?
Re1 O5 1.732(3) . ?
Mn1 O2 1.876(2) . ?
Mn1 O1 1.882(2) . ?
Mn1 N3 1.992(3) . ?
Mn1 N4 1.994(3) . ?
Mn1 N1 2.048(3) . ?
Mn1 N2 2.050(3) . ?
Cl2 C19 1.753(4) . ?
Cl1 C9 1.751(3) . ?
O2 C22 1.321(4) . ?
O1 C12 1.317(4) . ?
N3 C6 1.293(4) . ?
N3 C5 1.475(4) . ?
N2 C2 1.485(5) . ?
N2 C3 1.487(4) . ?
N2 H2 0.90(5) . ?
N1 C13 1.490(5) . ?
N1 C1 1.490(5) . ?
N1 H1 0.9800 . ?
N4 C16 1.289(5) . ?
N4 C15 1.477(4) . ?
C5 C4 1.527(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.518(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.500(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.513(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.534(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.441(5) . ?
C16 H9 0.9300 . ?
C17 C18 1.404(5) . ?
C17 C22 1.417(5) . ?
C18 C19 1.367(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(5) . ?
C20 C21 1.381(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.411(5) . ?
C21 H21 0.9300 . ?
C6 C7 1.446(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.410(5) . ?
C7 C12 1.417(5) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.390(5) . ?
C10 C11 1.379(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.409(5) . ?
C11 H11 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3B O3 0.97 2.59 3.407(5) 142.1 2_556 yes
C20 H20 O6 0.93 2.47 3.321(5) 151.4 4_676 yes
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
N3 Mn1 O2 C22 63.9(3) . . . . ?
N4 Mn1 O2 C22 -35.6(3) . . . . ?
N1 Mn1 O2 C22 -122.9(3) . . . . ?
N2 Mn1 O2 C22 152.6(3) . . . . ?
N3 Mn1 O1 C12 -36.1(3) . . . . ?
N4 Mn1 O1 C12 63.3(3) . . . . ?
N1 Mn1 O1 C12 150.5(3) . . . . ?
N2 Mn1 O1 C12 -124.9(3) . . . . ?
C6 N3 C5 C4 -99.8(4) . . . . ?
Mn1 N3 C5 C4 66.4(3) . . . . ?
N3 C5 C4 C3 -67.9(4) . . . . ?
C2 N2 C3 C4 -179.0(3) . . . . ?
Mn1 N2 C3 C4 -55.6(4) . . . . ?
C5 C4 C3 N2 63.5(4) . . . . ?
C3 N2 C2 C1 174.2(3) . . . . ?
Mn1 N2 C2 C1 43.7(3) . . . . ?
C13 N1 C1 C2 172.1(3) . . . . ?
Mn1 N1 C1 C2 40.7(3) . . . . ?
N2 C2 C1 N1 -57.1(4) . . . . ?
C1 N1 C13 C14 177.6(3) . . . . ?
Mn1 N1 C13 C14 -57.5(4) . . . . ?
N1 C13 C14 C15 62.3(4) . . . . ?
C16 N4 C15 C14 -98.0(4) . . . . ?
Mn1 N4 C15 C14 67.8(4) . . . . ?
C13 C14 C15 N4 -66.5(4) . . . . ?
C15 N4 C16 C17 166.2(3) . . . . ?
Mn1 N4 C16 C17 1.3(5) . . . . ?
N4 C16 C17 C18 170.3(3) . . . . ?
N4 C16 C17 C22 -17.8(5) . . . . ?
C22 C17 C18 C19 1.4(5) . . . . ?
C16 C17 C18 C19 173.4(3) . . . . ?
C17 C18 C19 C20 2.2(5) . . . . ?
C17 C18 C19 Cl2 -176.1(3) . . . . ?
C18 C19 C20 C21 -2.6(5) . . . . ?
Cl2 C19 C20 C21 175.7(3) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
Mn1 O2 C22 C21 -151.4(3) . . . . ?
Mn1 O2 C22 C17 30.3(5) . . . . ?
C20 C21 C22 O2 -174.2(3) . . . . ?
C20 C21 C22 C17 4.3(5) . . . . ?
C18 C17 C22 O2 173.8(3) . . . . ?
C16 C17 C22 O2 2.0(5) . . . . ?
C18 C17 C22 C21 -4.6(5) . . . . ?
C16 C17 C22 C21 -176.4(3) . . . . ?
C5 N3 C6 C7 163.4(3) . . . . ?
Mn1 N3 C6 C7 -2.0(5) . . . . ?
N3 C6 C7 C8 171.1(3) . . . . ?
N3 C6 C7 C12 -18.7(5) . . . . ?
C12 C7 C8 C9 1.1(5) . . . . ?
C6 C7 C8 C9 171.4(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C7 C8 C9 Cl1 -178.3(2) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
Cl1 C9 C10 C11 177.9(3) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
Mn1 O1 C12 C11 -155.1(3) . . . . ?
Mn1 O1 C12 C7 27.2(5) . . . . ?
C10 C11 C12 O1 -176.8(3) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C8 C7 C12 O1 176.3(3) . . . . ?
C6 C7 C12 O1 6.3(5) . . . . ?
C8 C7 C12 C11 -1.3(5) . . . . ?
C6 C7 C12 C11 -171.4(3) . . . . ?
