#------------------------------------------------------------------------------
#$Date: 2021-07-04 04:31:49 +0300 (Sun, 04 Jul 2021) $
#$Revision: 266956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/88/4518826.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_4518826
loop_
_publ_author_name
'Wang, Lixian'
'Lin, Jin'
'Sun, Qiangsheng'
'Xia, Chungu'
'Sun, Wei'
_publ_section_title
;
 Amino Acid Derived Chiral Aminobenzimidazole Manganese Catalysts for
 Asymmetric Transfer Hydrogenation of Ketones
;
_journal_issue                   13
_journal_name_full               'ACS Catalysis'
_journal_page_first              8033
_journal_page_last               8041
_journal_paper_doi               10.1021/acscatal.1c00616
_journal_volume                  11
_journal_year                    2021
_chemical_absolute_configuration unk
_chemical_formula_sum            'C16 H19 Br Mn N3 O3'
_chemical_formula_weight         436.19
_space_group_crystal_system      hexagonal
_space_group_IT_number           170
_space_group_name_Hall           'P 65'
_space_group_name_H-M_alt        'P 65'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   10.2602(9)
_cell_length_b                   10.2602(9)
_cell_length_c                   61.043(5)
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.32
_cell_volume                     5565.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -83
_diffrn_reflns_number            46178
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.100
_diffrn_reflns_theta_min         2.292
_exptl_absorpt_coefficient_mu    2.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7458
_exptl_transmission_factor_min   0.3394
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details
;
 Flack x determined using 2815 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0390
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0750P)²+0.1816P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.803
_reflns_Friedel_fraction_max     0.721
_reflns_number_gt                7612
_reflns_number_total             8368
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs1c00616_si_002.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 4518826--4518827.cif.
;
_cod_original_cell_volume        5565.2(11)
_cod_database_code               4518826
_shelx_shelxl_version_number     2014/7
_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   0.478
_shelx_estimated_absorpt_t_max   0.596
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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 0.32711(8) 0.22381(9) 0.51418(2) 0.01761(17) Uani 1 1 d . . . . .
Mn2 Mn -0.04242(8) 0.41020(8) 0.44399(2) 0.01613(16) Uani 1 1 d . . . . .
Br1 Br 0.45980(6) 0.44586(6) 0.54113(2) 0.02641(14) Uani 1 1 d . . . . .
Br2 Br 0.03091(7) 0.24037(6) 0.46466(2) 0.02730(14) Uani 1 1 d . . . . .
C1 C 0.2910(5) 0.0232(5) 0.55597(9) 0.0180(10) Uani 1 1 d . . . . .
C2 C 0.4142(6) 0.0013(6) 0.55528(11) 0.0222(11) Uani 1 1 d . . . . .
H2 H 0.4794 0.0313 0.5430 0.027 Uiso 1 1 calc R U . . .
C3 C 0.4376(7) -0.0659(7) 0.57331(12) 0.0288(13) Uani 1 1 d . . . . .
H3 H 0.5202 -0.0834 0.5732 0.035 Uiso 1 1 calc R U . . .
C4 C 0.3431(7) -0.1091(6) 0.59170(11) 0.0266(12) Uani 1 1 d . . . . .
H4 H 0.3634 -0.1550 0.6037 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2213(6) -0.0866(6) 0.59275(11) 0.0259(12) Uani 1 1 d . . . . .
H5 H 0.1578 -0.1146 0.6053 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1966(6) -0.0199(5) 0.57432(10) 0.0188(10) Uani 1 1 d . . . . .
C7 C 0.1150(5) 0.0768(5) 0.54951(9) 0.0169(10) Uani 1 1 d . . . . .
C8 C 0.0257(5) 0.1314(6) 0.53690(9) 0.0188(10) Uani 1 1 d . . . . .
H8 H -0.0022 0.1893 0.5472 0.023 Uiso 1 1 calc R U . . .
C9 C -0.1216(6) 0.0055(6) 0.52623(10) 0.0216(11) Uani 1 1 d . . . . .
C10 C -0.0899(6) -0.0754(6) 0.50789(11) 0.0285(13) Uani 1 1 d . . . . .
H10A H -0.0315 -0.1196 0.5137 0.043 Uiso 1 1 calc R U . . .
H10B H -0.0325 -0.0034 0.4963 0.043 Uiso 1 1 calc R U . . .
H10C H -0.1853 -0.1553 0.5019 0.043 Uiso 1 1 calc R U . . .
C11 C -0.2069(6) 0.0824(8) 0.51754(13) 0.0324(14) Uani 1 1 d . . . . .
H11A H -0.1455 0.1574 0.5065 0.049 Uiso 1 1 calc R U . . .
H11B H -0.2275 0.1321 0.5297 0.049 Uiso 1 1 calc R U . . .
H11C H -0.3021 0.0067 0.5109 0.049 Uiso 1 1 calc R U . . .
C12 C -0.2205(6) -0.1110(8) 0.54343(12) 0.0364(15) Uani 1 1 d . . . . .
H12A H -0.3155 -0.1856 0.5367 0.055 Uiso 1 1 calc R U . . .
H12B H -0.2413 -0.0604 0.5554 0.055 Uiso 1 1 calc R U . . .
H12C H -0.1680 -0.1613 0.5492 0.055 Uiso 1 1 calc R U . . .
C13 C 0.2579(7) 0.0757(7) 0.49396(11) 0.0280(13) Uani 1 1 d . . . . .
C14 C 0.3946(6) 0.3566(7) 0.49186(11) 0.0260(12) Uani 1 1 d . . . . .
C15 C 0.5052(7) 0.2312(7) 0.51376(11) 0.0306(14) Uani 1 1 d . . . . .
C16 C -0.0224(6) 0.0079(7) 0.58605(11) 0.0262(12) Uani 1 1 d . . . . .
H16A H -0.0613 0.0740 0.5817 0.039 Uiso 1 1 calc R U . . .
H16B H 0.0263 0.0392 0.6004 0.039 Uiso 1 1 calc R U . . .
H16C H -0.1057 -0.0962 0.5869 0.039 Uiso 1 1 calc R U . . .
C17 C 0.2116(7) 0.6551(7) 0.49871(12) 0.0315(14) Uani 1 1 d . . . . .
C18 C 0.2282(9) 0.6832(8) 0.52129(12) 0.0440(18) Uani 1 1 d . . . . .
H18 H 0.3244 0.7282 0.5281 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1010(11) 0.6434(9) 0.53324(15) 0.058(2) Uani 1 1 d . U . . .
H19 H 0.1091 0.6614 0.5486 0.070 Uiso 1 1 calc R U . . .
C20 C -0.0410(10) 0.5767(8) 0.52329(14) 0.049(2) Uani 1 1 d . . . . .
H20 H -0.1270 0.5529 0.5320 0.059 Uiso 1 1 calc R U . . .
C21 C -0.0589(8) 0.5447(7) 0.50113(13) 0.0369(16) Uani 1 1 d . . . . .
H21 H -0.1558 0.4965 0.4946 0.044 Uiso 1 1 calc R U . . .
C22 C 0.0701(7) 0.5856(6) 0.48873(11) 0.0272(13) Uani 1 1 d . . . . .
C23 C 0.2367(6) 0.6308(5) 0.46321(11) 0.0227(11) Uani 1 1 d . . . . .
C24 C 0.4770(8) 0.7503(9) 0.48598(15) 0.0474(19) Uani 1 1 d . . . . .
H24A H 0.5209 0.7187 0.4743 0.071 Uiso 1 1 calc R U . . .
H24B H 0.4944 0.7170 0.5002 0.071 Uiso 1 1 calc R U . . .
H24C H 0.5242 0.8602 0.4859 0.071 Uiso 1 1 calc R U . . .
C25 C 0.2974(6) 0.6299(6) 0.44108(9) 0.0193(10) Uani 1 1 d . . . . .
H25 H 0.3818 0.6085 0.4429 0.023 Uiso 1 1 calc R U . . .
C26 C 0.3580(6) 0.7805(6) 0.42737(11) 0.0234(12) Uani 1 1 d . . . . .
C27 C 0.4721(7) 0.9157(6) 0.44130(14) 0.0364(16) Uani 1 1 d . . . . .
H27A H 0.5040 1.0093 0.4332 0.055 Uiso 1 1 calc R U . . .
H27B H 0.5599 0.9050 0.4445 0.055 Uiso 1 1 calc R U . . .
H27C H 0.4245 0.9184 0.4551 0.055 Uiso 1 1 calc R U . . .
C28 C 0.4372(7) 0.7687(7) 0.40700(12) 0.0309(14) Uani 1 1 d . . . . .
H28A H 0.3633 0.6907 0.3973 0.046 Uiso 1 1 calc R U . . .
H28B H 0.5131 0.7422 0.4113 0.046 Uiso 1 1 calc R U . . .
H28C H 0.4862 0.8655 0.3993 0.046 Uiso 1 1 calc R U . . .
C29 C 0.2300(6) 0.8084(6) 0.42125(13) 0.0318(15) Uani 1 1 d . . . . .
H29A H 0.2705 0.9036 0.4132 0.048 Uiso 1 1 calc R U . . .
H29B H 0.1797 0.8136 0.4346 0.048 Uiso 1 1 calc R U . . .
H29C H 0.1574 0.7259 0.4120 0.048 Uiso 1 1 calc R U . . .
C30 C -0.1012(6) 0.5268(6) 0.43078(11) 0.0238(12) Uani 1 1 d . . . . .
C31 C -0.1373(6) 0.2662(6) 0.42374(10) 0.0217(11) Uani 1 1 d . . . . .
C32 C -0.2184(7) 0.3232(7) 0.45836(11) 0.0273(13) Uani 1 1 d . . . . .
N1 N 0.2367(4) 0.0854(5) 0.54066(8) 0.0179(9) Uani 1 1 d . . . . .
N2 N 0.0875(5) 0.0178(5) 0.56982(9) 0.0217(10) Uani 1 1 d . . . . .
N3 N 0.1323(5) 0.2390(5) 0.52022(8) 0.0190(9) Uani 1 1 d . . . . .
H3A H 0.1616 0.3344 0.5247 0.023 Uiso 1 1 calc R U . . .
H3B H 0.0817 0.2236 0.5074 0.023 Uiso 1 1 calc R U . . .
N4 N 0.3153(6) 0.6831(5) 0.48229(9) 0.0292(11) Uani 1 1 d . . . . .
N5 N 0.0892(5) 0.5686(5) 0.46658(8) 0.0194(9) Uani 1 1 d . . . . .
N6 N 0.1709(4) 0.4989(5) 0.42922(8) 0.0172(9) Uani 1 1 d . . . . .
H6A H 0.1938 0.4241 0.4281 0.021 Uiso 1 1 calc R U . . .
H6B H 0.1655 0.5287 0.4154 0.021 Uiso 1 1 calc R U . . .
O1 O 0.2283(6) -0.0117(6) 0.48061(11) 0.0497(15) Uani 1 1 d . . . . .
O2 O 0.4435(6) 0.4387(6) 0.47758(9) 0.0401(12) Uani 1 1 d . . . . .
O3 O 0.6230(5) 0.2458(7) 0.51335(10) 0.0498(15) Uani 1 1 d . . . . .
O4 O -0.3368(5) 0.2621(5) 0.46622(9) 0.0421(12) Uani 1 1 d . . . . .
O5 O -0.2061(4) 0.1697(5) 0.41134(8) 0.0298(9) Uani 1 1 d . . . . .
O6 O -0.1480(5) 0.5975(5) 0.42319(10) 0.0411(13) 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'
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C15 Mn1 C14 87.7(3) . . ?
C15 Mn1 C13 89.4(3) . . ?
C14 Mn1 C13 87.7(3) . . ?
C15 Mn1 N1 98.1(2) . . ?
C14 Mn1 N1 173.2(2) . . ?
C13 Mn1 N1 96.0(2) . . ?
C15 Mn1 N3 169.1(3) . . ?
C14 Mn1 N3 95.5(2) . . ?
C13 Mn1 N3 101.1(2) . . ?
N1 Mn1 N3 78.21(18) . . ?
C15 Mn1 Br1 84.0(2) . . ?
C14 Mn1 Br1 88.9(2) . . ?
C13 Mn1 Br1 172.68(19) . . ?
N1 Mn1 Br1 87.99(13) . . ?
N3 Mn1 Br1 85.68(13) . . ?
C30 Mn2 C32 87.7(3) . . ?
C30 Mn2 C31 90.9(3) . . ?
C32 Mn2 C31 86.0(3) . . ?
C30 Mn2 N5 94.7(2) . . ?
C32 Mn2 N5 99.6(2) . . ?
C31 Mn2 N5 172.2(2) . . ?
C30 Mn2 N6 98.3(2) . . ?
C32 Mn2 N6 173.9(2) . . ?
C31 Mn2 N6 94.6(2) . . ?
N5 Mn2 N6 79.31(18) . . ?
C30 Mn2 Br2 176.7(2) . . ?
C32 Mn2 Br2 89.2(2) . . ?
C31 Mn2 Br2 90.13(18) . . ?
N5 Mn2 Br2 84.61(13) . . ?
N6 Mn2 Br2 84.78(12) . . ?
C2 C1 N1 131.1(5) . . ?
C2 C1 C6 121.0(5) . . ?
N1 C1 C6 107.9(4) . . ?
C3 C2 C1 117.1(6) . . ?
C3 C2 H2 121.5 . . ?
C1 C2 H2 121.5 . . ?
C2 C3 C4 122.0(5) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 121.6(5) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 116.3(6) . . ?
C4 C5 H5 121.8 . . ?
C6 C5 H5 121.8 . . ?
N2 C6 C1 106.4(5) . . ?
N2 C6 C5 131.6(6) . . ?
C1 C6 C5 122.0(5) . . ?
N1 C7 N2 112.6(5) . . ?
N1 C7 C8 119.8(5) . . ?
N2 C7 C8 127.6(5) . . ?
N3 C8 C7 105.5(4) . . ?
N3 C8 C9 112.0(5) . . ?
C7 C8 C9 115.1(4) . . ?
N3 C8 H8 108.0 . . ?
C7 C8 H8 108.0 . . ?
C9 C8 H8 108.0 . . ?
C10 C9 C12 108.5(5) . . ?
C10 C9 C11 110.9(5) . . ?
C12 C9 C11 108.2(5) . . ?
C10 C9 C8 112.1(5) . . ?
C12 C9 C8 110.5(5) . . ?
C11 C9 C8 106.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1 C13 Mn1 173.4(6) . . ?
O2 C14 Mn1 176.2(5) . . ?
O3 C15 Mn1 175.6(6) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C22 106.6(6) . . ?
N4 C17 C18 132.0(6) . . ?
C22 C17 C18 121.5(7) . . ?
C19 C18 C17 117.6(7) . . ?
C19 C18 H18 121.2 . . ?
C17 C18 H18 121.2 . . ?
C18 C19 C20 121.3(8) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C21 C20 C19 121.5(8) . . ?
C21 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
C20 C21 C22 117.8(7) . . ?
C20 C21 H21 121.1 . . ?
C22 C21 H21 121.1 . . ?
N5 C22 C17 108.2(6) . . ?
N5 C22 C21 131.4(6) . . ?
C17 C22 C21 120.3(6) . . ?
N5 C23 N4 111.3(6) . . ?
N5 C23 C25 121.0(5) . . ?
N4 C23 C25 127.6(5) . . ?
N4 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N4 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 N6 105.4(4) . . ?
C23 C25 C26 115.7(4) . . ?
N6 C25 C26 111.0(4) . . ?
C23 C25 H25 108.2 . . ?
N6 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
C28 C26 C29 111.1(6) . . ?
C28 C26 C27 109.0(5) . . ?
C29 C26 C27 107.6(5) . . ?
C28 C26 C25 108.6(5) . . ?
C29 C26 C25 111.0(4) . . ?
C27 C26 C25 109.6(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C30 Mn2 175.1(6) . . ?
O5 C31 Mn2 176.1(5) . . ?
O4 C32 Mn2 175.0(6) . . ?
C7 N1 C1 106.0(5) . . ?
C7 N1 Mn1 117.1(4) . . ?
C1 N1 Mn1 134.5(3) . . ?
C7 N2 C6 107.0(5) . . ?
C7 N2 C16 129.4(5) . . ?
C6 N2 C16 123.3(5) . . ?
C8 N3 Mn1 115.6(3) . . ?
C8 N3 H3A 108.4 . . ?
Mn1 N3 H3A 108.4 . . ?
C8 N3 H3B 108.4 . . ?
Mn1 N3 H3B 108.4 . . ?
H3A N3 H3B 107.4 . . ?
C23 N4 C17 107.2(5) . . ?
C23 N4 C24 128.7(6) . . ?
C17 N4 C24 124.1(6) . . ?
C23 N5 C22 106.7(5) . . ?
C23 N5 Mn2 114.7(4) . . ?
C22 N5 Mn2 132.7(4) . . ?
C25 N6 Mn2 115.1(3) . . ?
C25 N6 H6A 108.5 . . ?
Mn2 N6 H6A 108.5 . . ?
C25 N6 H6B 108.5 . . ?
Mn2 N6 H6B 108.5 . . ?
H6A N6 H6B 107.5 . . ?
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 C15 1.791(6) . ?
Mn1 C14 1.802(6) . ?
Mn1 C13 1.805(7) . ?
Mn1 N1 2.042(5) . ?
Mn1 N3 2.114(4) . ?
Mn1 Br1 2.5786(10) . ?
Mn2 C30 1.780(6) . ?
Mn2 C32 1.793(6) . ?
Mn2 C31 1.794(6) . ?
Mn2 N5 2.042(5) . ?
Mn2 N6 2.107(4) . ?
Mn2 Br2 2.5507(9) . ?
C1 C2 1.390(7) . ?
C1 N1 1.396(7) . ?
C1 C6 1.400(8) . ?
C2 C3 1.383(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.405(8) . ?
C5 H5 0.9500 . ?
C6 N2 1.382(7) . ?
C7 N1 1.322(7) . ?
C7 N2 1.347(8) . ?
C7 C8 1.503(7) . ?
C8 N3 1.498(7) . ?
C8 C9 1.557(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.522(9) . ?
C9 C12 1.532(9) . ?
C9 C11 1.537(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 O1 1.135(9) . ?
C14 O2 1.140(8) . ?
C15 O3 1.142(7) . ?
C16 N2 1.466(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 N4 1.383(9) . ?
C17 C22 1.397(9) . ?
C17 C18 1.401(10) . ?
C18 C19 1.367(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.395(10) . ?
C21 H21 0.9500 . ?
C22 N5 1.390(8) . ?
C23 N5 1.332(7) . ?
C23 N4 1.365(8) . ?
C23 C25 1.489(8) . ?
C24 N4 1.461(8) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N6 1.507(6) . ?
C25 C26 1.586(8) . ?
C25 H25 1.0000 . ?
C26 C28 1.523(9) . ?
C26 C29 1.524(8) . ?
C26 C27 1.547(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 O6 1.148(7) . ?
C31 O5 1.163(7) . ?
C32 O4 1.156(8) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
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
N1 C1 C2 C3 -179.4(5) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
C1 C2 C3 C4 -0.7(9) . . . . ?
C2 C3 C4 C5 0.0(10) . . . . ?
C3 C4 C5 C6 0.8(9) . . . . ?
C2 C1 C6 N2 179.6(5) . . . . ?
N1 C1 C6 N2 -0.3(6) . . . . ?
C2 C1 C6 C5 0.0(8) . . . . ?
N1 C1 C6 C5 -179.9(5) . . . . ?
C4 C5 C6 N2 179.7(6) . . . . ?
C4 C5 C6 C1 -0.8(8) . . . . ?
N1 C7 C8 N3 -21.9(6) . . . . ?
N2 C7 C8 N3 157.6(5) . . . . ?
N1 C7 C8 C9 102.2(6) . . . . ?
N2 C7 C8 C9 -78.3(7) . . . . ?
N3 C8 C9 C10 53.1(6) . . . . ?
C7 C8 C9 C10 -67.4(7) . . . . ?
N3 C8 C9 C12 174.3(5) . . . . ?
C7 C8 C9 C12 53.8(7) . . . . ?
N3 C8 C9 C11 -68.4(6) . . . . ?
C7 C8 C9 C11 171.1(5) . . . . ?
N4 C17 C18 C19 178.9(7) . . . . ?
C22 C17 C18 C19 -1.6(11) . . . . ?
C17 C18 C19 C20 0.1(13) . . . . ?
C18 C19 C20 C21 1.7(13) . . . . ?
C19 C20 C21 C22 -2.1(11) . . . . ?
N4 C17 C22 N5 1.6(6) . . . . ?
C18 C17 C22 N5 -178.0(6) . . . . ?
N4 C17 C22 C21 -179.2(6) . . . . ?
C18 C17 C22 C21 1.2(10) . . . . ?
C20 C21 C22 N5 179.6(6) . . . . ?
C20 C21 C22 C17 0.6(10) . . . . ?
N5 C23 C25 N6 -23.9(6) . . . . ?
N4 C23 C25 N6 152.1(5) . . . . ?
N5 C23 C25 C26 99.1(6) . . . . ?
N4 C23 C25 C26 -84.9(7) . . . . ?
C23 C25 C26 C28 171.3(5) . . . . ?
N6 C25 C26 C28 -68.7(6) . . . . ?
C23 C25 C26 C29 -66.4(6) . . . . ?
N6 C25 C26 C29 53.6(6) . . . . ?
C23 C25 C26 C27 52.3(6) . . . . ?
N6 C25 C26 C27 172.3(5) . . . . ?
N2 C7 N1 C1 2.0(6) . . . . ?
C8 C7 N1 C1 -178.5(4) . . . . ?
N2 C7 N1 Mn1 -163.1(4) . . . . ?
C8 C7 N1 Mn1 16.4(6) . . . . ?
C2 C1 N1 C7 179.1(6) . . . . ?
C6 C1 N1 C7 -1.0(6) . . . . ?
C2 C1 N1 Mn1 -19.6(9) . . . . ?
C6 C1 N1 Mn1 160.3(4) . . . . ?
N1 C7 N2 C6 -2.2(6) . . . . ?
C8 C7 N2 C6 178.3(5) . . . . ?
N1 C7 N2 C16 171.0(5) . . . . ?
C8 C7 N2 C16 -8.5(9) . . . . ?
C1 C6 N2 C7 1.4(6) . . . . ?
C5 C6 N2 C7 -179.0(6) . . . . ?
C1 C6 N2 C16 -172.2(5) . . . . ?
C5 C6 N2 C16 7.3(9) . . . . ?
C7 C8 N3 Mn1 17.5(5) . . . . ?
C9 C8 N3 Mn1 -108.5(4) . . . . ?
N5 C23 N4 C17 -1.3(6) . . . . ?
C25 C23 N4 C17 -177.6(5) . . . . ?
N5 C23 N4 C24 176.0(6) . . . . ?
C25 C23 N4 C24 -0.3(10) . . . . ?
C22 C17 N4 C23 -0.2(6) . . . . ?
C18 C17 N4 C23 179.3(7) . . . . ?
C22 C17 N4 C24 -177.7(6) . . . . ?
C18 C17 N4 C24 1.8(11) . . . . ?
N4 C23 N5 C22 2.3(6) . . . . ?
C25 C23 N5 C22 178.8(5) . . . . ?
N4 C23 N5 Mn2 -154.3(4) . . . . ?
C25 C23 N5 Mn2 22.2(6) . . . . ?
C17 C22 N5 C23 -2.4(6) . . . . ?
C21 C22 N5 C23 178.6(6) . . . . ?
C17 C22 N5 Mn2 148.2(4) . . . . ?
C21 C22 N5 Mn2 -30.9(9) . . . . ?
C23 C25 N6 Mn2 14.4(5) . . . . ?
C26 C25 N6 Mn2 -111.6(4) . . . . ?
