#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/26/8102676.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_8102676
loop_
_publ_author_name
'Kwang Ha'
_publ_section_title
;
 Crystal structure of
 dibromobis(1-(2-pyridylmethyl)-2-(2-pyridyl)benzimidazole)manganese(II)
 --- acetonitrile (1:1), MnBr2(C18H14N4)2 · CH3CN
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              259
_journal_volume                  225
_journal_year                    2010
_chemical_formula_moiety         'C36 H28 Br2 Mn N8, C2 H3 N'
_chemical_formula_sum            'C38 H31 Br2 Mn N9'
_chemical_formula_weight         828.48
_chemical_name_systematic
; 
Dibromobis(1-(2-pyridylmethyl)-2-(2-pyridyl)benzimidazole)manganese(II) 
acetonitrile solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.096(3)
_cell_angle_beta                 96.468(3)
_cell_angle_gamma                107.982(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6104(13)
_cell_length_b                   12.0192(17)
_cell_length_c                   17.771(2)
_cell_measurement_reflns_used    2829
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.29
_cell_volume                     1818.9(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.1070
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11226
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.601
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.653303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             834
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0549P)²+0.9928P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1533
_reflns_number_gt                4182
_reflns_number_total             7065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2937.cff
_cod_data_source_block           mnbr2(pmpb)2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102676
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.39660(10) 0.81491(9) 0.20335(5) 0.0323(3) Uani 1 1 d . . .
Br1 Br 0.32905(7) 1.01681(7) 0.26022(4) 0.0417(2) Uani 1 1 d . . .
Br2 Br 0.46459(7) 0.83518(7) 0.06832(4) 0.0410(2) Uani 1 1 d . . .
N1 N 0.4088(6) 0.7984(5) 0.3291(3) 0.0373(13) Uani 1 1 d . . .
N2 N 0.6500(5) 0.9000(5) 0.2721(3) 0.0372(13) Uani 1 1 d . . .
N3 N 0.5474(6) 0.8542(5) 0.4555(3) 0.0398(14) Uani 1 1 d . . .
N4 N 0.6539(7) 0.6632(7) 0.4467(4) 0.0612(18) Uani 1 1 d . . .
N5 N 0.1689(5) 0.6714(5) 0.1522(3) 0.0342(13) Uani 1 1 d . . .
N6 N 0.4138(6) 0.6083(5) 0.1774(3) 0.0394(14) Uani 1 1 d . . .
N7 N 0.0037(5) 0.4725(5) 0.1055(3) 0.0315(12) Uani 1 1 d . . .
N8 N -0.0663(6) 0.3999(5) 0.2356(3) 0.0453(15) Uani 1 1 d . . .
C1 C 0.3132(7) 0.7832(6) 0.3812(4) 0.0386(16) Uani 1 1 d . . .
C2 C 0.1530(7) 0.7388(7) 0.3650(4) 0.0481(19) Uani 1 1 d . . .
H2 H 0.0939 0.7120 0.3120 0.058 Uiso 1 1 calc R . .
C3 C 0.0883(8) 0.7369(7) 0.4307(5) 0.053(2) Uani 1 1 d . . .
H3 H -0.0180 0.7083 0.4223 0.064 Uiso 1 1 calc R . .
C4 C 0.1754(9) 0.7760(7) 0.5099(5) 0.053(2) Uani 1 1 d . . .
H4 H 0.1260 0.7744 0.5531 0.064 Uiso 1 1 calc R . .
C5 C 0.3307(9) 0.8166(7) 0.5261(4) 0.052(2) Uani 1 1 d . . .
H5 H 0.3891 0.8422 0.5791 0.063 Uiso 1 1 calc R . .
C6 C 0.3963(7) 0.8178(6) 0.4603(4) 0.0379(16) Uani 1 1 d . . .
C7 C 0.5486(7) 0.8405(6) 0.3755(4) 0.0350(16) Uani 1 1 d . . .
C8 C 0.6821(7) 0.8786(6) 0.3411(4) 0.0369(16) Uani 1 1 d . . .
C9 C 0.8274(8) 0.8910(7) 0.3728(4) 0.052(2) Uani 1 1 d . . .
H9 H 0.8475 0.8686 0.4187 0.062 Uiso 1 1 calc R . .
C10 C 0.9442(7) 0.9368(7) 0.3365(4) 0.053(2) Uani 1 1 d . . .
H10 H 1.0438 0.9459 0.3580 0.064 Uiso 1 1 calc R . .
C11 C 0.9137(7) 0.9683(7) 0.2697(4) 0.0444(18) Uani 1 1 d . . .
H11 H 0.9915 1.0038 0.2458 0.053 Uiso 1 1 calc R . .
C12 C 0.7639(7) 0.9461(6) 0.2385(4) 0.0412(17) Uani 1 1 d . . .
H12 H 0.7407 0.9642 0.1911 0.049 Uiso 1 1 calc R . .
C13 C 0.6711(8) 0.8745(7) 0.5208(4) 0.0472(19) Uani 1 1 d . . .
H13A H 0.6502 0.9141 0.5734 0.057 Uiso 1 1 calc R . .
H13B H 0.7651 0.9328 0.5157 0.057 Uiso 1 1 calc R . .
C14 C 0.6942(8) 0.7533(7) 0.5201(4) 0.0467(19) Uani 1 1 d . . .
C15 C 0.7502(9) 0.7377(8) 0.5900(5) 0.061(2) Uani 1 1 d . . .
H15 H 0.7786 0.8045 0.6401 0.074 Uiso 1 1 calc R . .
C16 C 0.7651(11) 0.6275(10) 0.5880(6) 0.081(3) Uani 1 1 d . . .
H16 H 0.8015 0.6162 0.6361 0.097 Uiso 1 1 calc R . .
C17 C 0.7254(10) 0.5321(9) 0.5131(6) 0.079(3) Uani 1 1 d . . .
H17 H 0.7349 0.4541 0.5086 0.095 Uiso 1 1 calc R . .
C18 C 0.6714(11) 0.5549(9) 0.4453(6) 0.076(3) Uani 1 1 d . . .
H18 H 0.6449 0.4899 0.3944 0.092 Uiso 1 1 calc R . .
C19 C 0.0307(6) 0.6695(6) 0.1163(4) 0.0330(15) Uani 1 1 d . . .
C20 C -0.0133(7) 0.7660(6) 0.1062(4) 0.0365(16) Uani 1 1 d . . .
H20 H 0.0554 0.8497 0.1252 0.044 Uiso 1 1 calc R . .
C21 C -0.1614(7) 0.7347(7) 0.0671(4) 0.0388(17) Uani 1 1 d . . .
H21 H -0.1943 0.7986 0.0600 0.047 Uiso 1 1 calc R . .
C22 C -0.2629(7) 0.6108(7) 0.0379(4) 0.0406(17) Uani 1 1 d . . .
H22 H -0.3623 0.5933 0.0106 0.049 Uiso 1 1 calc R . .
C23 C -0.2238(7) 0.5139(7) 0.0472(4) 0.0405(17) Uani 1 1 d . . .
H23 H -0.2938 0.4306 0.0280 0.049 Uiso 1 1 calc R . .
C24 C -0.0744(6) 0.5450(5) 0.0869(3) 0.0261(14) Uani 1 1 d . . .
C25 C 0.1495(6) 0.5524(6) 0.1439(3) 0.0291(14) Uani 1 1 d . . .
C26 C 0.2800(7) 0.5209(6) 0.1720(3) 0.0333(15) Uani 1 1 d . . .
C27 C 0.2706(7) 0.4118(6) 0.1883(4) 0.0420(17) Uani 1 1 d . . .
H27 H 0.1759 0.3532 0.1858 0.050 Uiso 1 1 calc R . .
C28 C 0.4030(8) 0.3909(7) 0.2084(4) 0.055(2) Uani 1 1 d . . .
H28 H 0.3997 0.3184 0.2205 0.066 Uiso 1 1 calc R . .
C29 C 0.5394(8) 0.4775(7) 0.2104(4) 0.051(2) Uani 1 1 d . . .
H29 H 0.6306 0.4640 0.2218 0.061 Uiso 1 1 calc R . .
C30 C 0.5391(7) 0.5843(7) 0.1951(4) 0.0442(18) Uani 1 1 d . . .
H30 H 0.6328 0.6439 0.1974 0.053 Uiso 1 1 calc R . .
C31 C -0.0670(7) 0.3376(6) 0.0912(4) 0.0375(16) Uani 1 1 d . . .
H31A H 0.0098 0.2984 0.0856 0.045 Uiso 1 1 calc R . .
H31B H -0.1447 0.2973 0.0401 0.045 Uiso 1 1 calc R . .
C32 C -0.1387(7) 0.3172(6) 0.1609(4) 0.0350(16) Uani 1 1 d . . .
C33 C -0.2702(7) 0.2149(6) 0.1454(4) 0.0412(17) Uani 1 1 d . . .
H33 H -0.3167 0.1582 0.0919 0.049 Uiso 1 1 calc R . .
C34 C -0.3317(8) 0.1982(7) 0.2107(5) 0.051(2) Uani 1 1 d . . .
H34 H -0.4218 0.1302 0.2025 0.061 Uiso 1 1 calc R . .
C35 C -0.2584(9) 0.2831(8) 0.2882(5) 0.055(2) Uani 1 1 d . . .
H35 H -0.2974 0.2738 0.3337 0.066 Uiso 1 1 calc R . .
C36 C -0.1292(9) 0.3803(8) 0.2974(4) 0.057(2) Uani 1 1 d . . .
H36 H -0.0806 0.4377 0.3505 0.068 Uiso 1 1 calc R . .
N9 N 0.0345(9) 0.0965(7) 0.1175(5) 0.080(2) Uani 1 1 d . . .
C37 C 0.2581(9) 0.0552(8) 0.0526(5) 0.063(2) Uani 1 1 d . . .
H37A H 0.3066 0.0146 0.0819 0.094 Uiso 1 1 calc R . .
H37B H 0.3322 0.1340 0.0550 0.094 Uiso 1 1 calc R . .
H37C H 0.2163 0.0003 -0.0039 0.094 Uiso 1 1 calc R . .
C38 C 0.1356(10) 0.0803(7) 0.0903(5) 0.060(2) Uani 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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
N5 Mn1 N1 94.23(18) . . ?
N5 Mn1 N2 156.7(2) . . ?
N1 Mn1 N2 71.70(18) . . ?
N5 Mn1 N6 71.08(19) . . ?
N1 Mn1 N6 78.20(18) . . ?
N2 Mn1 N6 87.54(18) . . ?
N5 Mn1 Br2 98.26(13) . . ?
N1 Mn1 Br2 162.90(13) . . ?
N2 Mn1 Br2 92.59(13) . . ?
N6 Mn1 Br2 94.84(12) . . ?
N5 Mn1 Br1 100.30(14) . . ?
N1 Mn1 Br1 88.22(14) . . ?
N2 Mn1 Br1 97.81(13) . . ?
N6 Mn1 Br1 163.10(13) . . ?
Br2 Mn1 Br1 100.90(4) . . ?
C7 N1 C1 105.3(5) . . ?
C7 N1 Mn1 115.4(4) . . ?
C1 N1 Mn1 137.4(4) . . ?
C8 N2 C12 118.8(5) . . ?
C8 N2 Mn1 116.8(4) . . ?
C12 N2 Mn1 123.1(4) . . ?
C7 N3 C6 106.4(5) . . ?
C7 N3 C13 128.6(6) . . ?
C6 N3 C13 123.7(5) . . ?
C14 N4 C18 115.7(7) . . ?
C25 N5 C19 106.0(5) . . ?
C25 N5 Mn1 118.8(4) . . ?
C19 N5 Mn1 134.9(4) . . ?
C30 N6 C26 117.8(6) . . ?
C30 N6 Mn1 126.3(5) . . ?
C26 N6 Mn1 111.7(4) . . ?
C25 N7 C24 107.0(5) . . ?
C25 N7 C31 129.0(5) . . ?
C24 N7 C31 123.8(5) . . ?
C32 N8 C36 116.4(6) . . ?
N1 C1 C6 110.4(5) . . ?
N1 C1 C2 129.9(6) . . ?
C6 C1 C2 119.8(6) . . ?
C3 C2 C1 116.6(7) . . ?
C3 C2 H2 121.7 . . ?
C1 C2 H2 121.7 . . ?
C2 C3 C4 122.1(6) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C5 C4 C3 121.9(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 116.3(7) . . ?
C4 C5 H5 121.9 . . ?
C6 C5 H5 121.9 . . ?
C5 C6 N3 130.9(6) . . ?
C5 C6 C1 123.3(6) . . ?
N3 C6 C1 105.7(5) . . ?
N1 C7 N3 112.2(5) . . ?
N1 C7 C8 120.4(5) . . ?
N3 C7 C8 127.1(5) . . ?
N2 C8 C9 120.7(6) . . ?
N2 C8 C7 112.9(5) . . ?
C9 C8 C7 126.3(6) . . ?
C8 C9 C10 119.6(7) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 117.4(6) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
N2 C12 C11 123.5(7) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
N3 C13 C14 113.0(6) . . ?
N3 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N3 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N4 C14 C15 122.7(8) . . ?
N4 C14 C13 115.1(7) . . ?
C15 C14 C13 122.2(6) . . ?
C16 C15 C14 121.0(8) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 118.0(9) . . ?
C15 C16 H16 121.0 . . ?
C17 C16 H16 121.0 . . ?
C18 C17 C16 117.8(9) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
N4 C18 C17 124.7(9) . . ?
N4 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N5 C19 C20 130.8(6) . . ?
N5 C19 C24 109.2(6) . . ?
C20 C19 C24 120.0(6) . . ?
C21 C20 C19 117.6(6) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 122.5(6) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C22 C23 C24 116.4(6) . . ?
C22 C23 H23 121.8 . . ?
C24 C23 H23 121.8 . . ?
N7 C24 C23 132.0(6) . . ?
N7 C24 C19 105.8(5) . . ?
C23 C24 C19 122.1(6) . . ?
N5 C25 N7 111.9(5) . . ?
N5 C25 C26 119.6(5) . . ?
N7 C25 C26 128.4(6) . . ?
N6 C26 C27 122.0(6) . . ?
N6 C26 C25 112.5(6) . . ?
C27 C26 C25 125.4(6) . . ?
C28 C27 C26 118.8(6) . . ?
C28 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C30 C29 C28 118.3(7) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
N6 C30 C29 123.8(7) . . ?
N6 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
N7 C31 C32 110.7(5) . . ?
N7 C31 H31A 109.5 . . ?
C32 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
N8 C32 C33 123.7(6) . . ?
N8 C32 C31 116.6(5) . . ?
C33 C32 C31 119.7(6) . . ?
C32 C33 C34 118.1(6) . . ?
C32 C33 H33 120.9 . . ?
C34 C33 H33 120.9 . . ?
C35 C34 C33 118.8(7) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 118.8(7) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
N8 C36 C35 124.2(7) . . ?
N8 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N9 C38 C37 177.3(10) . . ?
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 N5 2.211(5) . ?
Mn1 N1 2.295(5) . ?
Mn1 N2 2.350(5) . ?
Mn1 N6 2.451(6) . ?
Mn1 Br2 2.6159(11) . ?
Mn1 Br1 2.6477(13) . ?
N1 C7 1.351(7) . ?
N1 C1 1.385(8) . ?
N2 C8 1.347(8) . ?
N2 C12 1.353(7) . ?
N3 C7 1.384(8) . ?
N3 C6 1.402(8) . ?
N3 C13 1.471(8) . ?
N4 C14 1.349(9) . ?
N4 C18 1.357(11) . ?
N5 C25 1.344(8) . ?
N5 C19 1.397(8) . ?
N6 C30 1.347(8) . ?
N6 C26 1.359(7) . ?
N7 C25 1.385(7) . ?
N7 C24 1.396(7) . ?
N7 C31 1.481(8) . ?
N8 C32 1.350(8) . ?
N8 C36 1.357(8) . ?
C1 C6 1.409(9) . ?
C1 C2 1.428(9) . ?
C2 C3 1.386(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.415(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(9) . ?
C5 H5 0.9500 . ?
C7 C8 1.487(8) . ?
C8 C9 1.391(9) . ?
C9 C10 1.402(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.536(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.385(10) . ?
C15 C16 1.366(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.402(9) . ?
C19 C24 1.421(8) . ?
C20 C21 1.394(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(9) . ?
C21 H21 0.9500 . ?
C22 C23 1.377(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.409(8) . ?
C23 H23 0.9500 . ?
C25 C26 1.493(9) . ?
C26 C27 1.402(9) . ?
C27 C28 1.400(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.529(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.395(8) . ?
C33 C34 1.399(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.371(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N9 C38 1.175(10) . ?
C37 C38 1.485(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N5 Mn1 N1 C7 159.2(5) . . . . ?
N2 Mn1 N1 C7 -1.8(4) . . . . ?
N6 Mn1 N1 C7 89.5(5) . . . . ?
Br2 Mn1 N1 C7 22.2(8) . . . . ?
Br1 Mn1 N1 C7 -100.6(4) . . . . ?
N5 Mn1 N1 C1 -39.7(7) . . . . ?
N2 Mn1 N1 C1 159.3(7) . . . . ?
N6 Mn1 N1 C1 -109.4(7) . . . . ?
Br2 Mn1 N1 C1 -176.7(4) . . . . ?
Br1 Mn1 N1 C1 60.5(6) . . . . ?
N5 Mn1 N2 C8 -43.5(7) . . . . ?
N1 Mn1 N2 C8 11.7(5) . . . . ?
N6 Mn1 N2 C8 -66.7(5) . . . . ?
Br2 Mn1 N2 C8 -161.4(5) . . . . ?
Br1 Mn1 N2 C8 97.2(5) . . . . ?
N5 Mn1 N2 C12 123.1(6) . . . . ?
N1 Mn1 N2 C12 178.3(6) . . . . ?
N6 Mn1 N2 C12 99.9(5) . . . . ?
Br2 Mn1 N2 C12 5.1(5) . . . . ?
Br1 Mn1 N2 C12 -96.2(5) . . . . ?
N1 Mn1 N5 C25 -66.8(4) . . . . ?
N2 Mn1 N5 C25 -15.3(7) . . . . ?
N6 Mn1 N5 C25 9.2(4) . . . . ?
Br2 Mn1 N5 C25 101.5(4) . . . . ?
Br1 Mn1 N5 C25 -155.7(4) . . . . ?
N1 Mn1 N5 C19 121.0(5) . . . . ?
N2 Mn1 N5 C19 172.4(5) . . . . ?
N6 Mn1 N5 C19 -163.0(6) . . . . ?
Br2 Mn1 N5 C19 -70.7(5) . . . . ?
Br1 Mn1 N5 C19 32.1(5) . . . . ?
N5 Mn1 N6 C30 -176.5(6) . . . . ?
N1 Mn1 N6 C30 -77.8(5) . . . . ?
N2 Mn1 N6 C30 -6.0(5) . . . . ?
Br2 Mn1 N6 C30 86.4(5) . . . . ?
Br1 Mn1 N6 C30 -115.1(6) . . . . ?
N5 Mn1 N6 C26 -20.5(4) . . . . ?
N1 Mn1 N6 C26 78.2(4) . . . . ?
N2 Mn1 N6 C26 150.0(4) . . . . ?
Br2 Mn1 N6 C26 -117.6(4) . . . . ?
Br1 Mn1 N6 C26 41.0(7) . . . . ?
C7 N1 C1 C6 0.6(7) . . . . ?
Mn1 N1 C1 C6 -161.7(5) . . . . ?
C7 N1 C1 C2 -178.7(7) . . . . ?
Mn1 N1 C1 C2 19.0(12) . . . . ?
N1 C1 C2 C3 -178.5(7) . . . . ?
C6 C1 C2 C3 2.3(10) . . . . ?
C1 C2 C3 C4 -0.3(11) . . . . ?
C2 C3 C4 C5 -1.2(12) . . . . ?
C3 C4 C5 C6 0.6(11) . . . . ?
C4 C5 C6 N3 179.1(7) . . . . ?
C4 C5 C6 C1 1.5(11) . . . . ?
C7 N3 C6 C5 -177.8(7) . . . . ?
C13 N3 C6 C5 14.2(11) . . . . ?
C7 N3 C6 C1 0.2(7) . . . . ?
C13 N3 C6 C1 -167.8(6) . . . . ?
N1 C1 C6 C5 177.7(6) . . . . ?
C2 C1 C6 C5 -3.0(10) . . . . ?
N1 C1 C6 N3 -0.5(7) . . . . ?
C2 C1 C6 N3 178.9(6) . . . . ?
C1 N1 C7 N3 -0.5(7) . . . . ?
Mn1 N1 C7 N3 166.4(4) . . . . ?
C1 N1 C7 C8 -174.4(6) . . . . ?
Mn1 N1 C7 C8 -7.5(8) . . . . ?
C6 N3 C7 N1 0.2(7) . . . . ?
C13 N3 C7 N1 167.4(6) . . . . ?
C6 N3 C7 C8 173.6(7) . . . . ?
C13 N3 C7 C8 -19.2(11) . . . . ?
C12 N2 C8 C9 -6.7(10) . . . . ?
Mn1 N2 C8 C9 160.5(5) . . . . ?
C12 N2 C8 C7 174.2(6) . . . . ?
Mn1 N2 C8 C7 -18.6(7) . . . . ?
N1 C7 C8 N2 17.7(9) . . . . ?
N3 C7 C8 N2 -155.2(6) . . . . ?
N1 C7 C8 C9 -161.4(7) . . . . ?
N3 C7 C8 C9 25.7(11) . . . . ?
N2 C8 C9 C10 5.6(11) . . . . ?
C7 C8 C9 C10 -175.3(7) . . . . ?
C8 C9 C10 C11 -0.3(12) . . . . ?
C9 C10 C11 C12 -3.5(11) . . . . ?
C8 N2 C12 C11 2.6(10) . . . . ?
Mn1 N2 C12 C11 -163.7(5) . . . . ?
C10 C11 C12 N2 2.5(11) . . . . ?
C7 N3 C13 C14 -81.7(8) . . . . ?
C6 N3 C13 C14 83.5(8) . . . . ?
C18 N4 C14 C15 0.1(11) . . . . ?
C18 N4 C14 C13 -179.0(7) . . . . ?
N3 C13 C14 N4 28.7(9) . . . . ?
N3 C13 C14 C15 -150.4(7) . . . . ?
N4 C14 C15 C16 -1.1(13) . . . . ?
C13 C14 C15 C16 177.9(8) . . . . ?
C14 C15 C16 C17 1.4(14) . . . . ?
C15 C16 C17 C18 -0.7(14) . . . . ?
C14 N4 C18 C17 0.6(13) . . . . ?
C16 C17 C18 N4 -0.3(15) . . . . ?
C25 N5 C19 C20 -178.7(6) . . . . ?
Mn1 N5 C19 C20 -5.8(10) . . . . ?
C25 N5 C19 C24 0.9(6) . . . . ?
Mn1 N5 C19 C24 173.8(4) . . . . ?
N5 C19 C20 C21 179.8(6) . . . . ?
C24 C19 C20 C21 0.2(9) . . . . ?
C19 C20 C21 C22 -0.8(9) . . . . ?
C20 C21 C22 C23 1.2(10) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C25 N7 C24 C23 178.9(6) . . . . ?
C31 N7 C24 C23 -5.6(9) . . . . ?
C25 N7 C24 C19 -0.4(6) . . . . ?
C31 N7 C24 C19 175.0(5) . . . . ?
C22 C23 C24 N7 -178.8(6) . . . . ?
C22 C23 C24 C19 0.4(9) . . . . ?
N5 C19 C24 N7 -0.3(6) . . . . ?
C20 C19 C24 N7 179.4(5) . . . . ?
N5 C19 C24 C23 -179.7(5) . . . . ?
C20 C19 C24 C23 0.0(9) . . . . ?
C19 N5 C25 N7 -1.1(6) . . . . ?
Mn1 N5 C25 N7 -175.4(3) . . . . ?
C19 N5 C25 C26 176.5(5) . . . . ?
Mn1 N5 C25 C26 2.2(7) . . . . ?
C24 N7 C25 N5 1.0(6) . . . . ?
C31 N7 C25 N5 -174.1(5) . . . . ?
C24 N7 C25 C26 -176.4(5) . . . . ?
C31 N7 C25 C26 8.5(9) . . . . ?
C30 N6 C26 C27 3.3(9) . . . . ?
Mn1 N6 C26 C27 -155.0(5) . . . . ?
C30 N6 C26 C25 -174.2(5) . . . . ?
Mn1 N6 C26 C25 27.5(6) . . . . ?
N5 C25 C26 N6 -21.6(7) . . . . ?
N7 C25 C26 N6 155.6(5) . . . . ?
N5 C25 C26 C27 161.1(6) . . . . ?
N7 C25 C26 C27 -21.7(10) . . . . ?
N6 C26 C27 C28 -1.9(9) . . . . ?
C25 C26 C27 C28 175.2(6) . . . . ?
C26 C27 C28 C29 -1.0(10) . . . . ?
C27 C28 C29 C30 2.4(11) . . . . ?
C26 N6 C30 C29 -1.8(9) . . . . ?
Mn1 N6 C30 C29 152.9(5) . . . . ?
C28 C29 C30 N6 -1.0(11) . . . . ?
C25 N7 C31 C32 90.6(7) . . . . ?
C24 N7 C31 C32 -83.8(7) . . . . ?
C36 N8 C32 C33 -0.9(10) . . . . ?
C36 N8 C32 C31 -179.1(6) . . . . ?
N7 C31 C32 N8 -35.9(8) . . . . ?
N7 C31 C32 C33 145.8(6) . . . . ?
N8 C32 C33 C34 1.0(11) . . . . ?
C31 C32 C33 C34 179.2(6) . . . . ?
C32 C33 C34 C35 -0.7(10) . . . . ?
C33 C34 C35 C36 0.4(11) . . . . ?
C32 N8 C36 C35 0.4(11) . . . . ?
C34 C35 C36 N8 -0.2(12) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653983
