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#$Date: 2023-06-12 10:31:06 +0300 (Mon, 12 Jun 2023) $
#$Revision: 284446 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/73/8107343.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_8107343
loop_
_publ_author_name
'Li, Ting'
'Qiu, Keying'
'Tan, Yuxing'
'Jiang, Wujiu'
_publ_section_title
;
 The crystal structure of
 ((E)-2,4-dibromo-6-(((5-(nitro)-2-oxidophenyl)imino)methyl)phenolato-κ 3
 N,O,O′)tris(pyridine-\kN)manganese(II), C28H21Br2MnN5O4
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              27
_journal_page_last               29
_journal_paper_doi               10.1515/ncrs-2022-0425
_journal_volume                  238
_journal_year                    2023
_chemical_formula_sum            'C28 H21 Br2 Mn N5 O4'
_chemical_formula_weight         706.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                103.574(2)
_cell_angle_beta                 91.518(2)
_cell_angle_gamma                98.762(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9193(14)
_cell_length_b                   9.2271(15)
_cell_length_c                   17.933(3)
_cell_measurement_reflns_used    5324
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.35
_cell_measurement_theta_min      2.32
_cell_volume                     1414.9(4)
_computing_cell_refinement       'Bruker SAINT [1]'
_computing_data_collection       'Bruker APEX2 [1]'
_computing_data_reduction        'Bruker SAINT [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL-2018/3 [3]'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018) [3]'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018) [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.0261
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15027
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         2.302
_exptl_absorpt_coefficient_mu    3.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_description       block
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.5963
_exptl_transmission_factor_min   0.5312
_refine_diff_density_max         0.959
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5015
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0347
_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)+(0.0351P)²+1.0412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3905
_reflns_number_total             5015
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0425_suppl.cif
_cod_data_source_block           jwjw006
_cod_original_cell_volume        1415.0(4)
_cod_database_code               8107343
_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   0.528
_shelx_estimated_absorpt_t_max   0.585
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Br1 Br 0.18458(5) 0.46796(6) 0.35855(3) 0.08344(16) Uani 1 1 d . . . . .
Br2 Br 0.77624(5) 0.75514(5) 0.47505(2) 0.07265(14) Uani 1 1 d . . . . .
Mn1 Mn 0.90399(5) 0.87393(5) 0.22980(3) 0.04434(13) Uani 1 1 d . . . . .
O1 O 0.8114(2) 0.7609(2) 0.30946(12) 0.0489(5) Uani 1 1 d . . . . .
O2 O 0.9105(2) 0.9820(3) 0.13740(13) 0.0552(6) Uani 1 1 d . . . . .
O4 O 0.3667(4) 0.6314(4) -0.08933(17) 0.1019(11) Uani 1 1 d . . . . .
O3 O 0.4608(4) 0.7898(5) -0.15187(17) 0.1136(12) Uani 1 1 d . . . . .
N1 N 0.4602(4) 0.7393(5) -0.09467(17) 0.0734(9) Uani 1 1 d . . . . .
N2 N 0.6833(3) 0.7760(3) 0.16347(13) 0.0394(5) Uani 1 1 d . . . . .
N5 N 1.0041(3) 0.6661(3) 0.16103(15) 0.0492(6) Uani 1 1 d . . . . .
N3 N 1.1405(3) 0.9492(3) 0.28493(16) 0.0531(7) Uani 1 1 d . . . . .
N4 N 0.8498(3) 1.0919(3) 0.31044(16) 0.0498(6) Uani 1 1 d . . . . .
C4 C 0.3819(4) 0.5607(4) 0.3421(2) 0.0552(8) Uani 1 1 d . . . . .
C3 C 0.4903(4) 0.6107(4) 0.40302(19) 0.0558(9) Uani 1 1 d . . . . .
H3 H 0.468446 0.596070 0.451395 0.067 Uiso 1 1 calc R U . . .
C2 C 0.6302(4) 0.6823(4) 0.39079(17) 0.0472(7) Uani 1 1 d . . . . .
C1 C 0.6748(3) 0.7048(3) 0.31819(16) 0.0410(7) Uani 1 1 d . . . . .
C13 C 0.8015(3) 0.9307(3) 0.08481(18) 0.0445(7) Uani 1 1 d . . . . .
C12 C 0.7961(4) 0.9844(4) 0.0171(2) 0.0556(8) Uani 1 1 d . . . . .
H12 H 0.871043 1.062302 0.011526 0.067 Uiso 1 1 calc R U . . .
C11 C 0.6845(4) 0.9254(4) -0.04019(19) 0.0561(9) Uani 1 1 d . . . . .
H11 H 0.682861 0.964016 -0.083633 0.067 Uiso 1 1 calc R U . . .
C10 C 0.5737(4) 0.8079(4) -0.03316(17) 0.0515(8) Uani 1 1 d . . . . .
C9 C 0.5705(3) 0.7536(4) 0.03294(17) 0.0462(7) Uani 1 1 d . . . . .
H9 H 0.494949 0.674957 0.037038 0.055 Uiso 1 1 calc R U . . .
C8 C 0.6791(3) 0.8162(3) 0.09219(16) 0.0394(7) Uani 1 1 d . . . . .
C7 C 0.5693(3) 0.6984(4) 0.18504(17) 0.0461(7) Uani 1 1 d . . . . .
H7 H 0.485962 0.662393 0.149704 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5558(3) 0.6605(3) 0.25846(16) 0.0426(7) Uani 1 1 d . . . . .
C5 C 0.4134(4) 0.5870(4) 0.27136(19) 0.0535(8) Uani 1 1 d . . . . .
H5 H 0.338477 0.555193 0.231284 0.064 Uiso 1 1 calc R U . . .
C14 C 1.0981(4) 0.6768(5) 0.1050(2) 0.0621(9) Uani 1 1 d . . . . .
H14 H 1.125151 0.770358 0.093742 0.075 Uiso 1 1 calc R U . . .
C15 C 1.1564(4) 0.5551(6) 0.0633(2) 0.0723(12) Uani 1 1 d . . . . .
H15 H 1.221043 0.566425 0.024457 0.087 Uiso 1 1 calc R U . . .
C16 C 1.1183(4) 0.4182(5) 0.0796(2) 0.0729(11) Uani 1 1 d . . . . .
H16 H 1.157246 0.334790 0.052449 0.087 Uiso 1 1 calc R U . . .
C17 C 1.0225(5) 0.4046(5) 0.1361(2) 0.0717(11) Uani 1 1 d . . . . .
H17 H 0.994554 0.312004 0.148196 0.086 Uiso 1 1 calc R U . . .
C18 C 0.9682(4) 0.5303(4) 0.1747(2) 0.0601(9) Uani 1 1 d . . . . .
H18 H 0.901962 0.519804 0.213013 0.072 Uiso 1 1 calc R U . . .
C19 C 1.1891(4) 0.8904(4) 0.3400(2) 0.0700(11) Uani 1 1 d . . . . .
H19 H 1.122857 0.816830 0.355638 0.084 Uiso 1 1 calc R U . . .
C20 C 1.3336(5) 0.9338(5) 0.3749(3) 0.0807(13) Uani 1 1 d . . . . .
H20 H 1.364187 0.891356 0.413793 0.097 Uiso 1 1 calc R U . . .
C21 C 1.4301(5) 1.0397(6) 0.3514(3) 0.0939(15) Uani 1 1 d . . . . .
H21 H 1.529065 1.069086 0.373140 0.113 Uiso 1 1 calc R U . . .
C22 C 1.3820(5) 1.1026(7) 0.2960(3) 0.1124(19) Uani 1 1 d . . . . .
H22 H 1.446324 1.176900 0.279906 0.135 Uiso 1 1 calc R U . . .
C23 C 1.2353(4) 1.0538(5) 0.2641(2) 0.0790(12) Uani 1 1 d . . . . .
H23 H 1.202022 1.096949 0.226001 0.095 Uiso 1 1 calc R U . . .
C24 C 0.8710(4) 1.1121(4) 0.3860(2) 0.0599(9) Uani 1 1 d . . . . .
H24 H 0.905788 1.036435 0.404584 0.072 Uiso 1 1 calc R U . . .
C25 C 0.8445(4) 1.2384(4) 0.4377(2) 0.0658(10) Uani 1 1 d . . . . .
H25 H 0.861636 1.248558 0.490237 0.079 Uiso 1 1 calc R U . . .
C26 C 0.7921(5) 1.3497(4) 0.4109(3) 0.0763(12) Uani 1 1 d . . . . .
H26 H 0.772808 1.436926 0.444761 0.092 Uiso 1 1 calc R U . . .
C27 C 0.7686(5) 1.3300(4) 0.3332(3) 0.0753(12) Uani 1 1 d . . . . .
H27 H 0.732729 1.403805 0.313461 0.090 Uiso 1 1 calc R U . . .
C28 C 0.7985(4) 1.2010(4) 0.2851(2) 0.0574(9) Uani 1 1 d . . . . .
H28 H 0.782454 1.188760 0.232403 0.069 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 0.0033 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'
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
O1 Mn1 O2 158.42(8) . .
O1 Mn1 N2 83.74(8) . .
O2 Mn1 N2 76.44(8) . .
O1 Mn1 N3 98.41(10) . .
O2 Mn1 N3 102.38(10) . .
N2 Mn1 N3 172.12(10) . .
O1 Mn1 N4 86.72(9) . .
O2 Mn1 N4 89.33(9) . .
N2 Mn1 N4 102.61(9) . .
N3 Mn1 N4 85.11(9) . .
O1 Mn1 N5 93.76(9) . .
O2 Mn1 N5 94.07(9) . .
N2 Mn1 N5 88.27(9) . .
N3 Mn1 N5 84.04(9) . .
N4 Mn1 N5 169.09(9) . .
C1 O1 Mn1 131.95(18) . .
C13 O2 Mn1 115.60(18) . .
O3 N1 O4 121.5(3) . .
O3 N1 C10 118.8(4) . .
O4 N1 C10 119.7(3) . .
C7 N2 C8 121.9(2) . .
C7 N2 Mn1 127.0(2) . .
C8 N2 Mn1 111.08(18) . .
C18 N5 C14 116.4(3) . .
C18 N5 Mn1 121.6(2) . .
C14 N5 Mn1 122.0(2) . .
C23 N3 C19 117.7(3) . .
C23 N3 Mn1 121.1(3) . .
C19 N3 Mn1 121.2(2) . .
C24 N4 C28 117.3(3) . .
C24 N4 Mn1 119.4(2) . .
C28 N4 Mn1 123.3(2) . .
C5 C4 C3 120.3(3) . .
C5 C4 Br1 120.1(3) . .
C3 C4 Br1 119.5(2) . .
C2 C3 C4 118.8(3) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C2 C1 124.3(3) . .
C3 C2 Br2 118.5(2) . .
C1 C2 Br2 117.2(2) . .
O1 C1 C2 121.0(3) . .
O1 C1 C6 124.4(3) . .
C2 C1 C6 114.6(3) . .
O2 C13 C12 122.1(3) . .
O2 C13 C8 121.3(3) . .
C12 C13 C8 116.6(3) . .
C11 C12 C13 122.1(3) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C12 C11 C10 119.5(3) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C10 C9 120.9(3) . .
C11 C10 N1 120.1(3) . .
C9 C10 N1 118.9(3) . .
C8 C9 C10 120.0(3) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C8 N2 125.1(3) . .
C9 C8 C13 120.6(3) . .
N2 C8 C13 114.2(3) . .
N2 C7 C6 126.9(3) . .
N2 C7 H7 116.5 . .
C6 C7 H7 116.5 . .
C5 C6 C1 120.4(3) . .
C5 C6 C7 116.1(3) . .
C1 C6 C7 123.3(3) . .
C4 C5 C6 121.3(3) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
N5 C14 C15 122.7(4) . .
N5 C14 H14 118.6 . .
C15 C14 H14 118.6 . .
C16 C15 C14 119.1(4) . .
C16 C15 H15 120.5 . .
C14 C15 H15 120.5 . .
C17 C16 C15 119.2(4) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C18 118.5(4) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
N5 C18 C17 124.1(3) . .
N5 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
N3 C19 C20 122.7(4) . .
N3 C19 H19 118.7 . .
C20 C19 H19 118.7 . .
C21 C20 C19 118.5(4) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C22 119.8(4) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C21 C22 C23 118.4(5) . .
C21 C22 H22 120.8 . .
C23 C22 H22 120.8 . .
N3 C23 C22 123.0(4) . .
N3 C23 H23 118.5 . .
C22 C23 H23 118.5 . .
N4 C24 C25 123.3(3) . .
N4 C24 H24 118.3 . .
C25 C24 H24 118.3 . .
C24 C25 C26 118.7(4) . .
C24 C25 H25 120.7 . .
C26 C25 H25 120.7 . .
C25 C26 C27 118.7(4) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C28 C27 C26 119.2(4) . .
C28 C27 H27 120.4 . .
C26 C27 H27 120.4 . .
N4 C28 C27 122.8(4) . .
N4 C28 H28 118.6 . .
C27 C28 H28 118.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C4 1.898(3) .
Br2 C2 1.893(3) .
Mn1 O1 2.076(2) .
Mn1 O2 2.123(2) .
Mn1 N2 2.222(2) .
Mn1 N3 2.243(3) .
Mn1 N4 2.310(3) .
Mn1 N5 2.338(3) .
O1 C1 1.278(3) .
O2 C13 1.288(4) .
O4 N1 1.222(4) .
O3 N1 1.222(4) .
N1 C10 1.435(4) .
N2 C7 1.275(4) .
N2 C8 1.413(4) .
N5 C18 1.326(4) .
N5 C14 1.338(4) .
N3 C23 1.313(5) .
N3 C19 1.325(5) .
N4 C24 1.328(4) .
N4 C28 1.332(4) .
C4 C5 1.374(4) .
C4 C3 1.383(5) .
C3 C2 1.369(5) .
C3 H3 0.9300 .
C2 C1 1.423(4) .
C1 C6 1.430(4) .
C13 C12 1.418(4) .
C13 C8 1.431(4) .
C12 C11 1.364(5) .
C12 H12 0.9300 .
C11 C10 1.383(5) .
C11 H11 0.9300 .
C10 C9 1.390(4) .
C9 C8 1.374(4) .
C9 H9 0.9300 .
C7 C6 1.443(4) .
C7 H7 0.9300 .
C6 C5 1.397(4) .
C5 H5 0.9300 .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 C16 1.358(6) .
C15 H15 0.9300 .
C16 C17 1.357(6) .
C16 H16 0.9300 .
C17 C18 1.368(5) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.378(5) .
C19 H19 0.9300 .
C20 C21 1.352(7) .
C20 H20 0.9300 .
C21 C22 1.352(7) .
C21 H21 0.9300 .
C22 C23 1.380(6) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.365(5) .
C24 H24 0.9300 .
C25 C26 1.368(5) .
C25 H25 0.9300 .
C26 C27 1.368(6) .
C26 H26 0.9300 .
C27 C28 1.363(5) .
C27 H27 0.9300 .
C28 H28 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
C15 H15 O4 0.93 2.59 3.504(5) 169.1 1_655 yes
C22 H22 O3 0.93 2.53 3.257(6) 135.1 2_775 yes
C28 H28 O3 0.93 2.63 3.306(5) 129.8 2_675 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
C5 C4 C3 C2 -2.0(5) . . . .
Br1 C4 C3 C2 -177.7(2) . . . .
C4 C3 C2 C1 -2.2(5) . . . .
C4 C3 C2 Br2 178.4(2) . . . .
Mn1 O1 C1 C2 -156.8(2) . . . .
Mn1 O1 C1 C6 23.0(4) . . . .
C3 C2 C1 O1 -174.0(3) . . . .
Br2 C2 C1 O1 5.4(4) . . . .
C3 C2 C1 C6 6.3(4) . . . .
Br2 C2 C1 C6 -174.3(2) . . . .
Mn1 O2 C13 C12 -175.6(2) . . . .
Mn1 O2 C13 C8 4.6(4) . . . .
O2 C13 C12 C11 177.0(3) . . . .
C8 C13 C12 C11 -3.2(5) . . . .
C13 C12 C11 C10 -1.0(5) . . . .
C12 C11 C10 C9 3.0(5) . . . .
C12 C11 C10 N1 -176.7(3) . . . .
O3 N1 C10 C11 -2.2(5) . . . .
O4 N1 C10 C11 176.9(4) . . . .
O3 N1 C10 C9 178.1(4) . . . .
O4 N1 C10 C9 -2.8(5) . . . .
C11 C10 C9 C8 -0.5(5) . . . .
N1 C10 C9 C8 179.2(3) . . . .
C10 C9 C8 N2 176.6(3) . . . .
C10 C9 C8 C13 -3.9(5) . . . .
C7 N2 C8 C9 -14.2(5) . . . .
Mn1 N2 C8 C9 168.3(2) . . . .
C7 N2 C8 C13 166.3(3) . . . .
Mn1 N2 C8 C13 -11.1(3) . . . .
O2 C13 C8 C9 -174.5(3) . . . .
C12 C13 C8 C9 5.6(4) . . . .
O2 C13 C8 N2 5.0(4) . . . .
C12 C13 C8 N2 -174.9(3) . . . .
C8 N2 C7 C6 -174.9(3) . . . .
Mn1 N2 C7 C6 2.1(5) . . . .
O1 C1 C6 C5 174.0(3) . . . .
C2 C1 C6 C5 -6.3(4) . . . .
O1 C1 C6 C7 -11.3(5) . . . .
C2 C1 C6 C7 168.5(3) . . . .
N2 C7 C6 C5 173.7(3) . . . .
N2 C7 C6 C1 -1.3(5) . . . .
C3 C4 C5 C6 1.8(5) . . . .
Br1 C4 C5 C6 177.4(3) . . . .
C1 C6 C5 C4 2.6(5) . . . .
C7 C6 C5 C4 -172.5(3) . . . .
C18 N5 C14 C15 -0.3(5) . . . .
Mn1 N5 C14 C15 -179.1(3) . . . .
N5 C14 C15 C16 -0.4(6) . . . .
C14 C15 C16 C17 0.6(6) . . . .
C15 C16 C17 C18 -0.2(6) . . . .
C14 N5 C18 C17 0.8(5) . . . .
Mn1 N5 C18 C17 179.6(3) . . . .
C16 C17 C18 N5 -0.6(6) . . . .
C23 N3 C19 C20 -0.5(6) . . . .
Mn1 N3 C19 C20 179.9(3) . . . .
N3 C19 C20 C21 -0.7(7) . . . .
C19 C20 C21 C22 1.6(7) . . . .
C20 C21 C22 C23 -1.3(8) . . . .
C19 N3 C23 C22 0.9(7) . . . .
Mn1 N3 C23 C22 -179.5(4) . . . .
C21 C22 C23 N3 0.0(8) . . . .
C28 N4 C24 C25 -0.7(5) . . . .
Mn1 N4 C24 C25 178.9(3) . . . .
N4 C24 C25 C26 0.6(6) . . . .
C24 C25 C26 C27 -0.1(6) . . . .
C25 C26 C27 C28 -0.2(6) . . . .
C24 N4 C28 C27 0.3(5) . . . .
Mn1 N4 C28 C27 -179.2(3) . . . .
C26 C27 C28 N4 0.1(6) . . . .
