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#$Date: 2023-11-07 04:59:19 +0200 (Tue, 07 Nov 2023) $
#$Revision: 287458 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/02/1570274.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_1570274
loop_
_publ_author_name
'Mu, Ge'
'Gaynor, Ryan B.'
'McIntyre, Baylee N.'
'Donnadieu, Bruno'
'Creutz, Sidney E.'
_publ_section_title
;
 Synthesis and Characterization of Bipyridyl-(Imidazole)ₙ
 Mn(II) Compounds and Their Evaluation as Potential Precatalysts for Water
 Oxidation.
;
_journal_issue                   20
_journal_name_full               'Molecules (Basel, Switzerland)'
_journal_page_first              7221
_journal_paper_doi               10.3390/molecules28207221
_journal_volume                  28
_journal_year                    2023
_chemical_formula_moiety         'C19 H18 Cl2 Mn N6 O'
_chemical_formula_sum            'C19 H18 Cl2 Mn N6 O'
_chemical_formula_weight         472.23
_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
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 129.016(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.775(5)
_cell_length_b                   17.494(4)
_cell_length_c                   14.574(4)
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      80.305
_cell_measurement_theta_min      3.829
_cell_volume                     3917.3(18)
_computing_cell_refinement       'APEX4 v2021.4-0'
_computing_data_collection       'APEX4 v2021.4-0'
_computing_data_reduction        'Saint, APEX4 v2021.4-0.'
_computing_molecular_graphics    'Mercury V.4.2.0,POV-Ray v 3.7'
_computing_publication_material  'APEX4 v2021.4-0'
_computing_structure_refinement  SHELXTL-2018/3
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS D8 Venture  '
_diffrn_measurement_method       'profile data from θ/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25587
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         80.305
_diffrn_reflns_theta_min         3.829
_exptl_absorpt_coefficient_mu    8.198
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.231
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.832
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     266
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0374
_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)+(0.0414P)²+8.4720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3698
_reflns_number_total             4230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            compound3_cif.cif
_cod_data_source_block           cu_c_sc_044_final
_cod_original_cell_volume        3917.3(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1570274
_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   0.176
_shelx_estimated_absorpt_t_max   0.437
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
Mn1 Mn 0.26154(2) 0.32164(2) 0.73778(3) 0.02170(11) Uani 1 1 d . . . . .
Cl1 Cl 0.38436(4) 0.40247(3) 0.78879(5) 0.03042(15) Uani 1 1 d . . . . .
Cl2 Cl 0.18034(4) 0.44103(3) 0.71888(5) 0.02655(14) Uani 1 1 d . . . . .
O1 O 0.25316(12) 0.06959(9) 0.86236(16) 0.0283(4) Uani 1 1 d . . . . .
H1 H 0.267100 0.036456 0.835232 0.042 Uiso 1 1 calc R U . . .
N1 N 0.36325(13) 0.23873(12) 0.86721(17) 0.0241(4) Uani 1 1 d . . . . .
N2 N 0.41996(13) 0.13490(11) 0.97659(17) 0.0241(4) Uani 1 1 d . . . . .
N3 N 0.19876(14) 0.26999(12) 0.81595(18) 0.0257(4) Uani 1 1 d . . . . .
N4 N 0.15582(14) 0.17912(12) 0.87478(19) 0.0289(5) Uani 1 1 d . . . . .
N5 N 0.20097(12) 0.20464(11) 0.63578(17) 0.0215(4) Uani 1 1 d . . . . .
N6 N 0.19991(14) 0.33622(11) 0.54446(18) 0.0251(4) Uani 1 1 d . . . . .
C1 C 0.45220(16) 0.24642(15) 0.9451(2) 0.0261(5) Uani 1 1 d . . . . .
H1A H 0.483742 0.289674 0.950836 0.031 Uiso 1 1 calc R U . . .
C2 C 0.48783(16) 0.18259(15) 1.0122(2) 0.0268(5) Uani 1 1 d . . . . .
H2 H 0.548065 0.172685 1.072339 0.032 Uiso 1 1 calc R U . . .
C3 C 0.34559(15) 0.17128(13) 0.8875(2) 0.0227(5) Uani 1 1 d . . . . .
C4 C 0.14542(17) 0.30155(15) 0.8366(2) 0.0289(5) Uani 1 1 d . . . . .
H4 H 0.129844 0.354010 0.827199 0.035 Uiso 1 1 calc R U . . .
C5 C 0.11883(17) 0.24638(16) 0.8724(2) 0.0307(5) Uani 1 1 d . . . . .
H5 H 0.081626 0.252841 0.892049 0.037 Uiso 1 1 calc R U . . .
C6 C 0.20390(15) 0.19685(14) 0.8408(2) 0.0236(5) Uani 1 1 d . . . . .
C7 C 0.25267(15) 0.14164(13) 0.8208(2) 0.0239(5) Uani 1 1 d . . . . .
C8 C 0.20178(15) 0.14015(13) 0.6857(2) 0.0228(5) Uani 1 1 d . . . . .
C9 C 0.15535(16) 0.07543(14) 0.6217(2) 0.0278(5) Uani 1 1 d . . . . .
H9 H 0.155350 0.031256 0.659593 0.033 Uiso 1 1 calc R U . . .
C10 C 0.10916(17) 0.07716(14) 0.5012(2) 0.0298(5) Uani 1 1 d . . . . .
H10 H 0.076155 0.033892 0.454557 0.036 Uiso 1 1 calc R U . . .
C11 C 0.11085(16) 0.14172(14) 0.4485(2) 0.0275(5) Uani 1 1 d . . . . .
H11 H 0.081738 0.142686 0.366098 0.033 Uiso 1 1 calc R U . . .
C12 C 0.15604(15) 0.20527(13) 0.5183(2) 0.0223(5) Uani 1 1 d . . . . .
C13 C 0.15581(15) 0.27865(13) 0.4674(2) 0.0227(5) Uani 1 1 d . . . . .
C14 C 0.11250(17) 0.28787(15) 0.3473(2) 0.0285(5) Uani 1 1 d . . . . .
H14 H 0.082712 0.246197 0.294278 0.034 Uiso 1 1 calc R U . . .
C15 C 0.11365(17) 0.35893(16) 0.3065(2) 0.0315(6) Uani 1 1 d . . . . .
H15 H 0.082773 0.367126 0.224542 0.038 Uiso 1 1 calc R U . . .
C16 C 0.15980(18) 0.41749(15) 0.3856(2) 0.0310(6) Uani 1 1 d . . . . .
H16 H 0.162126 0.466570 0.359762 0.037 Uiso 1 1 calc R U . . .
C17 C 0.20260(18) 0.40307(14) 0.5033(2) 0.0303(5) Uani 1 1 d . . . . .
H17 H 0.235957 0.443126 0.558258 0.036 Uiso 1 1 calc R U . . .
C18 C 0.43500(17) 0.06255(14) 1.0376(2) 0.0308(5) Uani 1 1 d . . . . .
H18A H 0.401260 0.061884 1.065869 0.046 Uiso 1 1 calc R U . . .
H18B H 0.497064 0.057484 1.104941 0.046 Uiso 1 1 calc R U . . .
H18C H 0.416751 0.019902 0.982918 0.046 Uiso 1 1 calc R U . . .
C19 C 0.1438(2) 0.10632(17) 0.9130(3) 0.0415(7) Uani 1 1 d . . . . .
H19A H 0.121453 0.067813 0.851186 0.062 Uiso 1 1 calc R U . . .
H19B H 0.102119 0.113353 0.927696 0.062 Uiso 1 1 calc R U . . .
H19C H 0.199689 0.089207 0.985802 0.062 Uiso 1 1 calc R U . . .
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'
Mn Mn -0.5299 2.8052 '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'
O O 0.0492 0.0322 '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
N1 Mn1 N6 128.20(7) . . ?
N1 Mn1 N3 78.93(8) . . ?
N6 Mn1 N3 127.90(8) . . ?
N1 Mn1 N5 78.35(7) . . ?
N6 Mn1 N5 69.74(7) . . ?
N3 Mn1 N5 75.93(7) . . ?
N1 Mn1 Cl1 85.73(6) . . ?
N6 Mn1 Cl1 88.13(6) . . ?
N3 Mn1 Cl1 142.65(6) . . ?
N5 Mn1 Cl1 133.89(5) . . ?
N1 Mn1 Cl2 143.27(6) . . ?
N6 Mn1 Cl2 87.95(5) . . ?
N3 Mn1 Cl2 82.94(5) . . ?
N5 Mn1 Cl2 127.43(5) . . ?
Cl1 Mn1 Cl2 89.81(3) . . ?
C7 O1 H1 109.5 . . ?
C3 N1 C1 106.6(2) . . ?
C3 N1 Mn1 123.37(16) . . ?
C1 N1 Mn1 129.93(16) . . ?
C3 N2 C2 106.8(2) . . ?
C3 N2 C18 131.9(2) . . ?
C2 N2 C18 121.2(2) . . ?
C6 N3 C4 105.4(2) . . ?
C6 N3 Mn1 122.59(16) . . ?
C4 N3 Mn1 131.78(17) . . ?
C6 N4 C5 106.2(2) . . ?
C6 N4 C19 131.0(2) . . ?
C5 N4 C19 122.8(2) . . ?
C8 N5 C12 118.2(2) . . ?
C8 N5 Mn1 124.08(15) . . ?
C12 N5 Mn1 117.44(15) . . ?
C17 N6 C13 118.1(2) . . ?
C17 N6 Mn1 121.01(17) . . ?
C13 N6 Mn1 120.80(16) . . ?
C2 C1 N1 109.2(2) . . ?
C2 C1 H1A 125.4 . . ?
N1 C1 H1A 125.4 . . ?
C1 C2 N2 106.7(2) . . ?
C1 C2 H2 126.6 . . ?
N2 C2 H2 126.6 . . ?
N1 C3 N2 110.7(2) . . ?
N1 C3 C7 122.9(2) . . ?
N2 C3 C7 126.3(2) . . ?
C5 C4 N3 109.5(2) . . ?
C5 C4 H4 125.2 . . ?
N3 C4 H4 125.2 . . ?
C4 C5 N4 107.0(2) . . ?
C4 C5 H5 126.5 . . ?
N4 C5 H5 126.5 . . ?
N3 C6 N4 111.9(2) . . ?
N3 C6 C7 120.9(2) . . ?
N4 C6 C7 127.0(2) . . ?
O1 C7 C6 108.82(19) . . ?
O1 C7 C3 110.65(19) . . ?
C6 C7 C3 108.45(19) . . ?
O1 C7 C8 111.00(19) . . ?
C6 C7 C8 105.80(18) . . ?
C3 C7 C8 111.92(19) . . ?
N5 C8 C9 123.2(2) . . ?
N5 C8 C7 117.0(2) . . ?
C9 C8 C7 119.7(2) . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 118.5(2) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
N5 C12 C11 122.2(2) . . ?
N5 C12 C13 115.9(2) . . ?
C11 C12 C13 121.9(2) . . ?
N6 C13 C14 121.8(2) . . ?
N6 C13 C12 115.8(2) . . ?
C14 C13 C12 122.4(2) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C16 C15 C14 119.5(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 118.1(2) . . ?
C15 C16 H16 120.9 . . ?
C17 C16 H16 120.9 . . ?
N6 C17 C16 123.7(2) . . ?
N6 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Mn1 N1 2.220(2) . ?
Mn1 N6 2.273(2) . ?
Mn1 N3 2.331(2) . ?
Mn1 N5 2.365(2) . ?
Mn1 Cl1 2.4855(9) . ?
Mn1 Cl2 2.5415(8) . ?
O1 C7 1.396(3) . ?
O1 H1 0.8400 . ?
N1 C3 1.316(3) . ?
N1 C1 1.374(3) . ?
N2 C3 1.360(3) . ?
N2 C2 1.375(3) . ?
N2 C18 1.466(3) . ?
N3 C6 1.316(3) . ?
N3 C4 1.382(3) . ?
N4 C6 1.356(3) . ?
N4 C5 1.374(3) . ?
N4 C19 1.469(3) . ?
N5 C8 1.337(3) . ?
N5 C12 1.343(3) . ?
N6 C17 1.331(3) . ?
N6 C13 1.343(3) . ?
C1 C2 1.354(3) . ?
C1 H1A 0.9500 . ?
C2 H2 0.9500 . ?
C3 C7 1.530(3) . ?
C4 C5 1.350(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.517(3) . ?
C7 C8 1.547(3) . ?
C8 C9 1.385(3) . ?
C9 C10 1.378(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.388(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.482(3) . ?
C13 C14 1.391(3) . ?
C14 C15 1.384(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.377(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
C3 N1 C1 C2 0.2(3) . . . . ?
Mn1 N1 C1 C2 176.01(17) . . . . ?
N1 C1 C2 N2 -0.7(3) . . . . ?
C3 N2 C2 C1 1.0(3) . . . . ?
C18 N2 C2 C1 -175.2(2) . . . . ?
C1 N1 C3 N2 0.5(3) . . . . ?
Mn1 N1 C3 N2 -175.71(15) . . . . ?
C1 N1 C3 C7 178.3(2) . . . . ?
Mn1 N1 C3 C7 2.1(3) . . . . ?
C2 N2 C3 N1 -0.9(3) . . . . ?
C18 N2 C3 N1 174.7(2) . . . . ?
C2 N2 C3 C7 -178.7(2) . . . . ?
C18 N2 C3 C7 -3.0(4) . . . . ?
C6 N3 C4 C5 -0.7(3) . . . . ?
Mn1 N3 C4 C5 173.88(18) . . . . ?
N3 C4 C5 N4 0.2(3) . . . . ?
C6 N4 C5 C4 0.3(3) . . . . ?
C19 N4 C5 C4 178.1(2) . . . . ?
C4 N3 C6 N4 0.9(3) . . . . ?
Mn1 N3 C6 N4 -174.27(15) . . . . ?
C4 N3 C6 C7 175.9(2) . . . . ?
Mn1 N3 C6 C7 0.7(3) . . . . ?
C5 N4 C6 N3 -0.8(3) . . . . ?
C19 N4 C6 N3 -178.3(3) . . . . ?
C5 N4 C6 C7 -175.4(2) . . . . ?
C19 N4 C6 C7 7.1(4) . . . . ?
N3 C6 C7 O1 175.7(2) . . . . ?
N4 C6 C7 O1 -10.1(3) . . . . ?
N3 C6 C7 C3 55.3(3) . . . . ?
N4 C6 C7 C3 -130.5(2) . . . . ?
N3 C6 C7 C8 -65.0(3) . . . . ?
N4 C6 C7 C8 109.2(3) . . . . ?
N1 C3 C7 O1 -178.4(2) . . . . ?
N2 C3 C7 O1 -0.9(3) . . . . ?
N1 C3 C7 C6 -59.1(3) . . . . ?
N2 C3 C7 C6 118.4(2) . . . . ?
N1 C3 C7 C8 57.2(3) . . . . ?
N2 C3 C7 C8 -125.3(2) . . . . ?
C12 N5 C8 C9 -3.2(3) . . . . ?
Mn1 N5 C8 C9 170.33(18) . . . . ?
C12 N5 C8 C7 -178.9(2) . . . . ?
Mn1 N5 C8 C7 -5.4(3) . . . . ?
O1 C7 C8 N5 -175.99(19) . . . . ?
C6 C7 C8 N5 66.1(3) . . . . ?
C3 C7 C8 N5 -51.8(3) . . . . ?
O1 C7 C8 C9 8.1(3) . . . . ?
C6 C7 C8 C9 -109.8(2) . . . . ?
C3 C7 C8 C9 132.3(2) . . . . ?
N5 C8 C9 C10 2.7(4) . . . . ?
C7 C8 C9 C10 178.4(2) . . . . ?
C8 C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -3.3(4) . . . . ?
C8 N5 C12 C11 0.2(3) . . . . ?
Mn1 N5 C12 C11 -173.68(18) . . . . ?
C8 N5 C12 C13 178.76(19) . . . . ?
Mn1 N5 C12 C13 4.8(3) . . . . ?
C10 C11 C12 N5 2.9(4) . . . . ?
C10 C11 C12 C13 -175.5(2) . . . . ?
C17 N6 C13 C14 -1.1(3) . . . . ?
Mn1 N6 C13 C14 175.49(18) . . . . ?
C17 N6 C13 C12 179.2(2) . . . . ?
Mn1 N6 C13 C12 -4.3(3) . . . . ?
N5 C12 C13 N6 -0.6(3) . . . . ?
C11 C12 C13 N6 177.9(2) . . . . ?
N5 C12 C13 C14 179.7(2) . . . . ?
C11 C12 C13 C14 -1.8(4) . . . . ?
N6 C13 C14 C15 -1.4(4) . . . . ?
C12 C13 C14 C15 178.3(2) . . . . ?
C13 C14 C15 C16 2.3(4) . . . . ?
C14 C15 C16 C17 -0.8(4) . . . . ?
C13 N6 C17 C16 2.8(4) . . . . ?
Mn1 N6 C17 C16 -173.8(2) . . . . ?
C15 C16 C17 N6 -1.9(4) . . . . ?
