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#$Date: 2023-07-20 02:01:57 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/35/7713524.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_7713524
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 Br2 Mn N4 O6 Re'
_chemical_formula_weight         843.43
_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                 111.050(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8874(5)
_cell_length_b                   9.7792(2)
_cell_length_c                   17.5098(5)
_cell_measurement_reflns_used    4756
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      2.13
_cell_volume                     2698.69(13)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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  0.0629
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60876
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.595
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    7.954
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    2.076
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         2.260
_refine_diff_density_min         -2.370
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         8268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²+8.2245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4719
_reflns_number_total             8268
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt01707a2.cif
_cod_data_source_block           5Br_296K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7713524
_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 0.84275(2) 0.21935(3) 0.46140(2) 0.05819(11) Uani 1 1 d . . . . .
Br2 Br 0.40096(4) 0.20519(7) 0.31578(6) 0.0715(2) Uani 1 1 d . . . . .
Br1 Br 0.59017(6) 1.27630(7) 0.66500(5) 0.0672(2) Uani 1 1 d . . . . .
Mn1 Mn 0.72804(6) 0.74297(8) 0.44236(5) 0.03853(19) Uani 1 1 d . . . . .
O2 O 0.6827(3) 0.6087(4) 0.3621(2) 0.0444(9) Uani 1 1 d . . . . .
O1 O 0.7698(3) 0.8770(4) 0.5231(2) 0.0463(10) Uani 1 1 d . . . . .
N3 N 0.6262(3) 0.8746(5) 0.3857(3) 0.0434(11) Uani 1 1 d . . . . .
N1 N 0.7837(4) 0.8314(6) 0.3567(4) 0.0518(14) Uani 1 1 d . . . . .
N2 N 0.8562(4) 0.6550(6) 0.4919(4) 0.0557(15) Uani 1 1 d . . . . .
N4 N 0.7040(4) 0.6063(5) 0.5251(3) 0.0497(12) Uani 1 1 d . . . . .
C19 C 0.4858(4) 0.3417(6) 0.3301(4) 0.0497(15) Uani 1 1 d . . . . .
C18 C 0.5321(4) 0.3847(6) 0.4065(4) 0.0458(14) Uani 1 1 d . . . . .
H18 H 0.519833 0.350870 0.450673 0.055 Uiso 1 1 calc R U . . .
C17 C 0.5976(4) 0.4779(6) 0.4205(4) 0.0438(13) Uani 1 1 d . . . . .
C22 C 0.6177(4) 0.5275(5) 0.3536(4) 0.0401(13) Uani 1 1 d . . . . .
C21 C 0.5671(4) 0.4829(6) 0.2750(4) 0.0456(14) Uani 1 1 d . . . . .
H21 H 0.578027 0.515849 0.229941 0.055 Uiso 1 1 calc R U . . .
C20 C 0.5017(4) 0.3918(6) 0.2628(4) 0.0502(15) Uani 1 1 d . . . . .
H20 H 0.468616 0.363984 0.210171 0.060 Uiso 1 1 calc R U . . .
C6 C 0.6023(4) 0.9687(6) 0.4229(4) 0.0450(14) Uani 1 1 d . . . . .
C7 C 0.6426(4) 1.0027(6) 0.5077(3) 0.0393(12) Uani 1 1 d . . . . .
C12 C 0.7260(4) 0.9573(5) 0.5529(3) 0.0374(12) Uani 1 1 d . . . . .
C11 C 0.7644(4) 1.0086(7) 0.6328(4) 0.0496(15) Uani 1 1 d . . . . .
H11 H 0.818877 0.979515 0.664236 0.060 Uiso 1 1 calc R U . . .
C10 C 0.7244(4) 1.0995(6) 0.6658(4) 0.0508(15) Uani 1 1 d . . . . .
H10 H 0.751693 1.132531 0.718573 0.061 Uiso 1 1 calc R U . . .
C9 C 0.6428(4) 1.1426(6) 0.6201(4) 0.0436(13) Uani 1 1 d . . . . .
C8 C 0.6022(4) 1.0948(6) 0.5427(4) 0.0438(13) Uani 1 1 d . . . . .
H8 H 0.547254 1.123641 0.513079 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5878(4) 0.8736(7) 0.2951(4) 0.0522(15) Uani 1 1 d . . . . .
H5A H 0.536319 0.928034 0.277409 0.063 Uiso 1 1 calc R U . . .
H5B H 0.572815 0.780693 0.275960 0.063 Uiso 1 1 calc R U . . .
C4 C 0.6500(5) 0.9314(7) 0.2586(4) 0.0623(19) Uani 1 1 d . . . . .
H4A H 0.620124 0.945195 0.200393 0.075 Uiso 1 1 calc R U . . .
H4B H 0.668824 1.020346 0.282831 0.075 Uiso 1 1 calc R U . . .
C3 C 0.7268(5) 0.8445(8) 0.2700(4) 0.063(2) Uani 1 1 d . . . . .
H3A H 0.708381 0.753997 0.248149 0.076 Uiso 1 1 calc R U . . .
H3B H 0.758495 0.883917 0.238920 0.076 Uiso 1 1 calc R U . . .
C2 C 0.8605(5) 0.7511(7) 0.3663(6) 0.071(2) Uani 1 1 d . . . . .
H2A H 0.895420 0.799395 0.341675 0.085 Uiso 1 1 calc R U . . .
H2B H 0.844740 0.663498 0.339061 0.085 Uiso 1 1 calc R U . . .
C1 C 0.9090(5) 0.7295(7) 0.4554(5) 0.066(2) Uani 1 1 d . . . . .
H1A H 0.960218 0.677740 0.462576 0.080 Uiso 1 1 calc R U . . .
H1B H 0.925446 0.817128 0.482440 0.080 Uiso 1 1 calc R U . . .
C13 C 0.8964(5) 0.6454(9) 0.5819(5) 0.071(2) Uani 1 1 d . . . . .
H13A H 0.901449 0.736575 0.604988 0.085 Uiso 1 1 calc R U . . .
H13B H 0.953267 0.608880 0.595682 0.085 Uiso 1 1 calc R U . . .
C14 C 0.8489(5) 0.5579(8) 0.6200(4) 0.070(2) Uani 1 1 d . . . . .
H14A H 0.882361 0.548526 0.677820 0.084 Uiso 1 1 calc R U . . .
H14B H 0.842909 0.467514 0.595800 0.084 Uiso 1 1 calc R U . . .
C15 C 0.7617(5) 0.6093(8) 0.6116(4) 0.0624(18) Uani 1 1 d . . . . .
H15A H 0.738616 0.552591 0.644055 0.075 Uiso 1 1 calc R U . . .
H15B H 0.765998 0.702174 0.632197 0.075 Uiso 1 1 calc R U . . .
C16 C 0.6501(5) 0.5110(7) 0.5035(4) 0.0531(16) Uani 1 1 d . . . . .
O4 O 0.8638(7) 0.1024(6) 0.3998(5) 0.140(3) Uani 1 1 d . . . . .
O3 O 0.8752(4) 0.3762(5) 0.4408(3) 0.0726(15) Uani 1 1 d . . . . .
O5 O 0.8979(5) 0.1743(8) 0.5578(5) 0.115(2) Uiso 1 1 d . . . . .
O6 O 0.7404(7) 0.2157(10) 0.4354(7) 0.164(4) Uiso 1 1 d . . . . .
H16 H 0.646(4) 0.451(7) 0.544(4) 0.06(2) Uiso 1 1 d . . . . .
H2 H 0.845(5) 0.581(8) 0.476(5) 0.07(3) Uiso 1 1 d . . . . .
H6 H 0.552(4) 1.028(7) 0.389(4) 0.06(2) Uiso 1 1 d . . . . .
H1 H 0.785(5) 0.898(8) 0.372(5) 0.07(3) 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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
O6 Re1 O5 115.5(5) . . ?
O6 Re1 O4 104.6(5) . . ?
O5 Re1 O4 107.3(4) . . ?
O6 Re1 O3 110.5(4) . . ?
O5 Re1 O3 110.2(3) . . ?
O4 Re1 O3 108.3(3) . . ?
O1 Mn1 O2 178.06(18) . . ?
O1 Mn1 N3 87.09(18) . . ?
O2 Mn1 N3 91.80(19) . . ?
O1 Mn1 N4 92.20(19) . . ?
O2 Mn1 N4 86.77(18) . . ?
N3 Mn1 N4 112.7(2) . . ?
O1 Mn1 N2 85.7(2) . . ?
O2 Mn1 N2 95.8(2) . . ?
N3 Mn1 N2 162.6(2) . . ?
N4 Mn1 N2 83.4(2) . . ?
O1 Mn1 N1 95.8(2) . . ?
O2 Mn1 N1 85.65(19) . . ?
N3 Mn1 N1 85.2(2) . . ?
N4 Mn1 N1 160.8(2) . . ?
N2 Mn1 N1 79.8(2) . . ?
C22 O2 Mn1 127.3(3) . . ?
C12 O1 Mn1 127.5(4) . . ?
C6 N3 C5 117.0(5) . . ?
C6 N3 Mn1 124.1(4) . . ?
C5 N3 Mn1 118.2(4) . . ?
C2 N1 C3 112.6(6) . . ?
C2 N1 Mn1 106.6(4) . . ?
C3 N1 Mn1 116.8(4) . . ?
C2 N1 H1 123(7) . . ?
C3 N1 H1 104(7) . . ?
Mn1 N1 H1 94(6) . . ?
C1 N2 C13 112.2(6) . . ?
C1 N2 Mn1 107.5(5) . . ?
C13 N2 Mn1 117.2(4) . . ?
C1 N2 H2 115(6) . . ?
C13 N2 H2 106(6) . . ?
Mn1 N2 H2 98(6) . . ?
C16 N4 C15 117.4(6) . . ?
C16 N4 Mn1 123.8(5) . . ?
C15 N4 Mn1 118.1(4) . . ?
C18 C19 C20 120.7(6) . . ?
C18 C19 Br2 119.2(5) . . ?
C20 C19 Br2 120.0(5) . . ?
C19 C18 C17 121.4(6) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C17 C22 119.5(6) . . ?
C18 C17 C16 119.3(6) . . ?
C22 C17 C16 120.8(5) . . ?
O2 C22 C21 119.2(5) . . ?
O2 C22 C17 123.3(5) . . ?
C21 C22 C17 117.5(5) . . ?
C20 C21 C22 121.8(6) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C20 C19 119.1(6) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
N3 C6 C7 125.3(6) . . ?
N3 C6 H6 117(4) . . ?
C7 C6 H6 117(4) . . ?
C8 C7 C12 120.0(5) . . ?
C8 C7 C6 118.7(5) . . ?
C12 C7 C6 120.9(5) . . ?
O1 C12 C11 119.1(5) . . ?
O1 C12 C7 123.8(5) . . ?
C11 C12 C7 117.0(5) . . ?
C10 C11 C12 122.1(6) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C10 C9 119.6(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C8 C9 C10 120.7(5) . . ?
C8 C9 Br1 120.2(5) . . ?
C10 C9 Br1 119.0(4) . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
N3 C5 C4 110.2(5) . . ?
N3 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
N3 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C3 C4 C5 115.3(6) . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
N1 C3 C4 113.4(6) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C2 C1 109.0(6) . . ?
N1 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C1 C2 109.5(6) . . ?
N2 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N2 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C13 C14 113.5(6) . . ?
N2 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 115.4(6) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
N4 C15 C14 110.7(6) . . ?
N4 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
N4 C16 C17 125.8(6) . . ?
N4 C16 H16 118(4) . . ?
C17 C16 H16 116(4) . . ?
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 O6 1.622(11) . ?
Re1 O5 1.668(8) . ?
Re1 O4 1.694(7) . ?
Re1 O3 1.710(5) . ?
Br2 C19 1.908(6) . ?
Br1 C9 1.903(6) . ?
Mn1 O1 1.870(4) . ?
Mn1 O2 1.874(4) . ?
Mn1 N3 2.091(5) . ?
Mn1 N4 2.115(5) . ?
Mn1 N2 2.197(6) . ?
Mn1 N1 2.213(6) . ?
O2 C22 1.319(6) . ?
O1 C12 1.308(6) . ?
N3 C6 1.273(7) . ?
N3 C5 1.483(7) . ?
N1 C2 1.473(10) . ?
N1 C3 1.482(9) . ?
N1 H1 0.70(7) . ?
N2 C1 1.466(10) . ?
N2 C13 1.478(9) . ?
N2 H2 0.77(8) . ?
N4 C16 1.262(8) . ?
N4 C15 1.477(8) . ?
C19 C18 1.352(9) . ?
C19 C20 1.389(9) . ?
C18 C17 1.385(8) . ?
C18 H18 0.9300 . ?
C17 C22 1.419(8) . ?
C17 C16 1.442(9) . ?
C22 C21 1.404(8) . ?
C21 C20 1.374(8) . ?
C21 H21 0.9300 . ?
C20 H20 0.9300 . ?
C6 C7 1.432(8) . ?
C6 H6 1.02(7) . ?
C7 C8 1.397(8) . ?
C7 C12 1.418(8) . ?
C12 C11 1.407(8) . ?
C11 C10 1.364(8) . ?
C11 H11 0.9300 . ?
C10 C9 1.387(9) . ?
C10 H10 0.9300 . ?
C9 C8 1.362(8) . ?
C8 H8 0.9300 . ?
C5 C4 1.522(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.504(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C2 C1 1.493(12) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C13 C14 1.486(11) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.512(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.94(7) . ?
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 -74.6(5) . . . . ?
N4 Mn1 O2 C22 38.1(5) . . . . ?
N2 Mn1 O2 C22 121.2(5) . . . . ?
N1 Mn1 O2 C22 -159.6(5) . . . . ?
N3 Mn1 O1 C12 36.7(5) . . . . ?
N4 Mn1 O1 C12 -75.9(5) . . . . ?
N2 Mn1 O1 C12 -159.2(5) . . . . ?
N1 Mn1 O1 C12 121.5(5) . . . . ?
C20 C19 C18 C17 -1.0(9) . . . . ?
Br2 C19 C18 C17 176.4(4) . . . . ?
C19 C18 C17 C22 -1.3(9) . . . . ?
C19 C18 C17 C16 -174.3(6) . . . . ?
Mn1 O2 C22 C21 149.5(4) . . . . ?
Mn1 O2 C22 C17 -33.0(7) . . . . ?
C18 C17 C22 O2 -175.0(5) . . . . ?
C16 C17 C22 O2 -2.1(8) . . . . ?
C18 C17 C22 C21 2.6(8) . . . . ?
C16 C17 C22 C21 175.5(5) . . . . ?
O2 C22 C21 C20 176.0(5) . . . . ?
C17 C22 C21 C20 -1.7(8) . . . . ?
C22 C21 C20 C19 -0.5(9) . . . . ?
C18 C19 C20 C21 1.9(9) . . . . ?
Br2 C19 C20 C21 -175.4(4) . . . . ?
C5 N3 C6 C7 -167.7(6) . . . . ?
Mn1 N3 C6 C7 2.5(9) . . . . ?
N3 C6 C7 C8 -170.8(6) . . . . ?
N3 C6 C7 C12 16.6(9) . . . . ?
Mn1 O1 C12 C11 153.4(4) . . . . ?
Mn1 O1 C12 C7 -30.2(7) . . . . ?
C8 C7 C12 O1 -176.2(5) . . . . ?
C6 C7 C12 O1 -3.8(8) . . . . ?
C8 C7 C12 C11 0.2(8) . . . . ?
C6 C7 C12 C11 172.7(5) . . . . ?
O1 C12 C11 C10 175.7(6) . . . . ?
C7 C12 C11 C10 -0.9(9) . . . . ?
C12 C11 C10 C9 0.8(10) . . . . ?
C11 C10 C9 C8 0.1(9) . . . . ?
C11 C10 C9 Br1 -176.9(5) . . . . ?
C10 C9 C8 C7 -0.8(9) . . . . ?
Br1 C9 C8 C7 176.2(4) . . . . ?
C12 C7 C8 C9 0.6(8) . . . . ?
C6 C7 C8 C9 -172.0(5) . . . . ?
C6 N3 C5 C4 102.7(7) . . . . ?
Mn1 N3 C5 C4 -68.1(6) . . . . ?
N3 C5 C4 C3 68.5(7) . . . . ?
C2 N1 C3 C4 -177.4(5) . . . . ?
Mn1 N1 C3 C4 58.8(7) . . . . ?
C5 C4 C3 N1 -65.8(7) . . . . ?
C3 N1 C2 C1 -173.6(6) . . . . ?
Mn1 N1 C2 C1 -44.3(6) . . . . ?
C13 N2 C1 C2 -172.8(6) . . . . ?
Mn1 N2 C1 C2 -42.6(6) . . . . ?
N1 C2 C1 N2 60.2(7) . . . . ?
C1 N2 C13 C14 -173.8(6) . . . . ?
Mn1 N2 C13 C14 61.1(7) . . . . ?
N2 C13 C14 C15 -64.6(8) . . . . ?
C16 N4 C15 C14 103.4(7) . . . . ?
Mn1 N4 C15 C14 -68.0(7) . . . . ?
C13 C14 C15 N4 66.5(8) . . . . ?
C15 N4 C16 C17 -169.9(6) . . . . ?
Mn1 N4 C16 C17 0.9(10) . . . . ?
C18 C17 C16 N4 -170.0(6) . . . . ?
C22 C17 C16 N4 17.1(10) . . . . ?
