#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:45:33 +0300 (Sat, 05 Jun 2021) $
#$Revision: 266057 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706712.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_7706712
loop_
_publ_author_name
'Ghosh, Subrata'
'Bagchi, Sukanya'
'Kamilya, Sujit'
'Mondal, Abhishake'
_publ_section_title
;
 Effect of ligand substituents and tuning the spin-state switching in
 manganese(iii) complexes.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4634
_journal_page_last               4642
_journal_paper_doi               10.1039/d1dt00284h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C46 H30 B Br2 Mn N4 O2'
_chemical_formula_weight         896.31
_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
;
2020-12-05 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.332(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3170(6)
_cell_length_b                   21.8581(9)
_cell_length_c                   14.4597(6)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.5
_cell_volume                     4055.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.1433
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            177897
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.690
_diffrn_reflns_theta_min         1.666
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       0.0049(3)
_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   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0651
_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)+(0.0250P)²+16.5524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1650
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7881
_reflns_number_total             12472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00284h2.cif
_cod_data_source_block           Complex2_100K
_cod_depositor_comments
'Adding full bibliography for 7706708--7706712.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7706712
_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.
;
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.846
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
Br2 Br 0.43042(4) 0.48214(2) 0.24460(4) 0.04485(16) Uani 1 1 d . . . . .
Mn1 Mn 0.84190(4) 0.31266(3) 0.66251(5) 0.02636(15) Uani 1 1 d . . . . .
O1 O 0.9858(2) 0.29942(14) 0.7257(2) 0.0292(6) Uani 1 1 d . . . . .
O2 O 0.6969(2) 0.32079(14) 0.6022(2) 0.0294(6) Uani 1 1 d . . . . .
N2 N 0.8299(2) 0.21836(18) 0.6520(3) 0.0288(7) Uani 1 1 d . . . . .
N4 N 0.8663(3) 0.40141(17) 0.6960(3) 0.0291(7) Uani 1 1 d . . . . .
N3 N 0.8346(3) 0.31441(17) 0.5212(3) 0.0302(8) Uani 1 1 d . . . . .
N1 N 0.8355(3) 0.29999(18) 0.8017(3) 0.0298(8) Uani 1 1 d . . . . .
C19 C 1.2230(3) 0.4138(2) 0.7491(4) 0.0346(10) Uani 1 1 d . . . . .
C20 C 1.2369(3) 0.3510(2) 0.7537(3) 0.0289(9) Uani 1 1 d . . . . .
H20 H 1.300606 0.334331 0.764086 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1548(3) 0.3133(2) 0.7427(3) 0.0280(8) Uani 1 1 d . . . . .
H21 H 1.163846 0.271075 0.745674 0.034 Uiso 1 1 calc R U . . .
C22 C 1.0583(3) 0.3376(2) 0.7272(3) 0.0251(8) Uani 1 1 d . . . . .
C12 C 0.6408(3) 0.3563(2) 0.5224(3) 0.0285(8) Uani 1 1 d . . . . .
C7 C 0.6710(3) 0.3699(2) 0.4436(3) 0.0295(9) Uani 1 1 d . . . . .
C6 C 0.7614(3) 0.3412(2) 0.4427(4) 0.0330(9) Uani 1 1 d . . . . .
H6 H 0.767393 0.341914 0.381234 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9061(3) 0.2748(2) 0.4999(3) 0.0350(10) Uani 1 1 d . . . . .
H5A H 0.977479 0.282677 0.549942 0.042 Uiso 1 1 calc R U . . .
H5B H 0.899995 0.283486 0.431667 0.042 Uiso 1 1 calc R U . . .
C4 C 0.8784(3) 0.2081(2) 0.5064(3) 0.0350(10) Uani 1 1 d . . . . .
H4B H 0.805602 0.202032 0.458941 0.042 Uiso 1 1 calc R U . . .
H4A H 0.919256 0.182625 0.483036 0.042 Uiso 1 1 calc R U . . .
C3 C 0.8961(3) 0.1862(2) 0.6128(3) 0.0309(9) Uani 1 1 d . . . . .
H3B H 0.881766 0.142700 0.609772 0.037 Uiso 1 1 calc R U . . .
H3A H 0.968694 0.192336 0.660894 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8504(3) 0.1951(2) 0.7558(3) 0.0312(9) Uani 1 1 d . . . . .
H2A H 0.924838 0.194234 0.800044 0.037 Uiso 1 1 calc R U . . .
H2B H 0.823634 0.153815 0.750167 0.037 Uiso 1 1 calc R U . . .
C1 C 0.7978(3) 0.2365(2) 0.8013(3) 0.0350(10) Uani 1 1 d . . . . .
H1B H 0.722787 0.234616 0.760451 0.042 Uiso 1 1 calc R U . . .
H1A H 0.814435 0.223686 0.871095 0.042 Uiso 1 1 calc R U . . .
C13 C 0.7729(3) 0.3443(2) 0.8294(4) 0.0362(10) Uani 1 1 d . . . . .
H13A H 0.778944 0.334118 0.897148 0.043 Uiso 1 1 calc R U . . .
H13B H 0.700090 0.340558 0.780287 0.043 Uiso 1 1 calc R U . . .
C14 C 0.8073(3) 0.4102(2) 0.8303(3) 0.0352(10) Uani 1 1 d . . . . .
H14B H 0.880317 0.413569 0.879104 0.042 Uiso 1 1 calc R U . . .
H14A H 0.768098 0.436166 0.854934 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7934(3) 0.4344(2) 0.7256(3) 0.0332(10) Uani 1 1 d . . . . .
H15A H 0.722233 0.427867 0.673971 0.040 Uiso 1 1 calc R U . . .
H15B H 0.807775 0.477935 0.730063 0.040 Uiso 1 1 calc R U . . .
C16 C 0.9517(3) 0.4298(2) 0.7143(3) 0.0308(9) Uani 1 1 d . . . . .
H16 H 0.953553 0.471735 0.725589 0.037 Uiso 1 1 calc R U . . .
C17 C 1.0450(3) 0.4013(2) 0.7188(3) 0.0271(8) Uani 1 1 d . . . . .
C18 C 1.1284(3) 0.4389(2) 0.7318(3) 0.0325(9) Uani 1 1 d . . . . .
H18 H 1.120208 0.481178 0.728658 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6069(3) 0.4070(2) 0.3605(4) 0.0344(10) Uani 1 1 d . . . . .
H8 H 0.625597 0.414923 0.307690 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5166(3) 0.4318(2) 0.3560(4) 0.0347(10) Uani 1 1 d . . . . .
C10 C 0.4871(3) 0.4194(2) 0.4340(4) 0.0345(10) Uani 1 1 d . . . . .
H10 H 0.426834 0.436739 0.431732 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5476(3) 0.3814(2) 0.5145(3) 0.0332(10) Uani 1 1 d . . . . .
H11 H 0.525876 0.372176 0.564752 0.040 Uiso 1 1 calc R U . . .
B1 B 0.4719(5) 0.1524(3) 0.6899(5) 0.0412(13) Uani 1 1 d . . . . .
C41 C 0.5249(4) 0.1409(2) 0.6109(4) 0.0354(10) Uani 1 1 d . . . . .
C46 C 0.5436(3) 0.1876(2) 0.5541(3) 0.0322(9) Uani 1 1 d . . . . .
C45 C 0.5905(3) 0.1769(2) 0.4893(3) 0.0303(9) Uani 1 1 d . . . . .
C44 C 0.6231(3) 0.1187(2) 0.4797(3) 0.0314(9) Uani 1 1 d . . . . .
C35 C 0.3485(4) 0.1308(2) 0.6372(4) 0.0431(12) Uani 1 1 d . . . . .
C36 C 0.3127(4) 0.0783(2) 0.5785(4) 0.0400(11) Uani 1 1 d . . . . .
C37 C 0.2118(5) 0.0561(3) 0.5385(5) 0.0598(15) Uani 1 1 d . . . . .
C42 C 0.5557(4) 0.0823(2) 0.5959(3) 0.0347(10) Uani 1 1 d . . . . .
C43 C 0.6049(3) 0.0713(2) 0.5333(3) 0.0323(9) Uani 1 1 d . . . . .
Br1A Br 1.33179(9) 0.46513(5) 0.75720(19) 0.0383(3) Uani 0.742(5) 1 d . . P A 1
C32A C 0.6341(7) 0.0388(4) 0.9846(6) 0.053(2) Uani 0.742(5) 1 d . . P A 1
C33A C 0.5277(9) 0.0578(5) 0.9454(9) 0.058(3) Uani 0.742(5) 1 d . . P A 1
C34A C 0.4830(9) 0.0913(5) 0.8535(11) 0.041(3) Uani 0.742(5) 1 d . . P A 1
C29A C 0.5350(8) 0.1067(4) 0.7973(8) 0.0286(19) Uani 0.742(5) 1 d . . P A 1
C27A C 0.5710(4) 0.2986(3) 0.8749(5) 0.0314(13) Uani 0.742(5) 1 d . . P A 1
C28A C 0.5581(4) 0.2385(3) 0.8383(4) 0.0271(12) Uani 0.742(5) 1 d . . P A 1
C38A C 0.1370(9) 0.0853(6) 0.5693(9) 0.075(4) Uani 0.742(5) 1 d . . P A 1
C39A C 0.1719(7) 0.1382(5) 0.6297(6) 0.058(2) Uani 0.742(5) 1 d . . P A 1
C40A C 0.2717(8) 0.1588(5) 0.6646(7) 0.056(3) Uani 0.742(5) 1 d . . P A 1
C30A C 0.6403(6) 0.0891(4) 0.8381(6) 0.0327(15) Uani 0.742(5) 1 d . . P A 1
C31A C 0.6895(6) 0.0551(4) 0.9301(5) 0.0387(15) Uani 0.742(5) 1 d . . P A 1
C24A C 0.4413(5) 0.2712(3) 0.6716(5) 0.0325(13) Uani 0.742(5) 1 d . . P A 1
C23A C 0.4933(4) 0.2222(3) 0.7358(5) 0.0283(12) Uani 0.742(5) 1 d . . P A 1
C26A C 0.5196(5) 0.3461(3) 0.8086(5) 0.0308(13) Uani 0.742(5) 1 d . . P A 1
C25A C 0.4537(7) 0.3326(3) 0.7050(7) 0.0334(15) Uani 0.742(5) 1 d . . P A 1
C26B C 0.4099(11) 0.3592(7) 0.6564(12) 0.019(3) Uani 0.258(5) 1 d . . P A 2
C24B C 0.3555(13) 0.2585(7) 0.5893(10) 0.025(3) Uani 0.258(5) 1 d . U P A 2
C23B C 0.4334(12) 0.2286(9) 0.6733(12) 0.026(3) Uani 0.258(5) 1 d . U P A 2
C25B C 0.3421(14) 0.3212(8) 0.5820(14) 0.033(4) Uani 0.258(5) 1 d . U P A 2
C28B C 0.4979(12) 0.2673(9) 0.7518(12) 0.027(3) Uani 0.258(5) 1 d . U P A 2
C30B C 0.6246(15) 0.1182(11) 0.8182(17) 0.035(5) Uani 0.258(5) 1 d . U P A 2
C31B C 0.6895(15) 0.0977(13) 0.9180(14) 0.046(5) Uani 0.258(5) 1 d . U P A 2
C39B C 0.1638(15) 0.1612(11) 0.567(2) 0.051(6) Uani 0.258(5) 1 d . . P A 2
C32B C 0.6454(19) 0.0826(14) 0.9901(15) 0.051(5) Uani 0.258(5) 1 d . U P A 2
C38B C 0.1394(14) 0.1014(11) 0.530(2) 0.044(6) Uani 0.258(5) 1 d . . P A 2
C27B C 0.4876(17) 0.3313(10) 0.751(2) 0.029(4) Uiso 0.258(5) 1 d . U P A 2
C29B C 0.5203(19) 0.1274(9) 0.785(2) 0.017(4) Uani 0.258(5) 1 d . U P A 2
C33B C 0.545(2) 0.0883(14) 0.954(2) 0.047(6) Uani 0.258(5) 1 d . U P A 2
C40B C 0.2728(18) 0.1755(14) 0.626(3) 0.059(9) Uani 0.258(5) 1 d . . P A 2
C34B C 0.466(3) 0.1096(17) 0.854(3) 0.047(7) Uani 0.258(5) 1 d . U P A 2
Br1B Br 1.3490(2) 0.46643(15) 0.8040(4) 0.0306(7) Uani 0.258(5) 1 d . . P A 2
H36 H 0.360(4) 0.054(2) 0.571(4) 0.037(13) Uiso 1 1 d . . . . .
H46 H 0.531(4) 0.230(3) 0.561(4) 0.046(15) Uiso 1 1 d . . . . .
H43 H 0.628(4) 0.037(3) 0.527(5) 0.054(17) Uiso 1 1 d . . . . .
H42 H 0.537(4) 0.052(2) 0.623(4) 0.032(13) Uiso 1 1 d . . . . .
H45 H 0.601(4) 0.211(2) 0.450(4) 0.041(14) Uiso 1 1 d . . . . .
H44 H 0.661(4) 0.116(3) 0.446(5) 0.055(17) 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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
O2 Mn1 O1 176.26(14) . . ?
O2 Mn1 N4 93.44(14) . . ?
O1 Mn1 N4 89.73(13) . . ?
O2 Mn1 N3 88.68(13) . . ?
O1 Mn1 N3 92.81(13) . . ?
N4 Mn1 N3 98.84(15) . . ?
O2 Mn1 N2 91.23(13) . . ?
O1 Mn1 N2 85.36(13) . . ?
N4 Mn1 N2 171.12(14) . . ?
N3 Mn1 N2 88.80(15) . . ?
O2 Mn1 N1 87.01(13) . . ?
O1 Mn1 N1 91.09(13) . . ?
N4 Mn1 N1 88.44(15) . . ?
N3 Mn1 N1 171.75(15) . . ?
N2 Mn1 N1 84.26(14) . . ?
C22 O1 Mn1 126.7(3) . . ?
C12 O2 Mn1 125.6(3) . . ?
C3 N2 C2 110.6(3) . . ?
C3 N2 Mn1 117.1(3) . . ?
C2 N2 Mn1 107.1(3) . . ?
C16 N4 C15 115.6(4) . . ?
C16 N4 Mn1 124.5(3) . . ?
C15 N4 Mn1 118.3(3) . . ?
C6 N3 C5 116.7(4) . . ?
C6 N3 Mn1 124.1(3) . . ?
C5 N3 Mn1 118.4(3) . . ?
C1 N1 C13 110.3(3) . . ?
C1 N1 Mn1 107.0(3) . . ?
C13 N1 Mn1 117.7(3) . . ?
C18 C19 C20 120.9(4) . . ?
C18 C19 Br1A 119.6(4) . . ?
C20 C19 Br1A 119.4(3) . . ?
C18 C19 Br1B 119.2(4) . . ?
C20 C19 Br1B 118.0(3) . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
O1 C22 C21 118.3(4) . . ?
O1 C22 C17 123.2(4) . . ?
C21 C22 C17 118.4(4) . . ?
O2 C12 C11 119.3(4) . . ?
O2 C12 C7 122.5(4) . . ?
C11 C12 C7 118.1(4) . . ?
C8 C7 C12 119.5(4) . . ?
C8 C7 C6 119.5(4) . . ?
C12 C7 C6 120.7(4) . . ?
N3 C6 C7 124.7(4) . . ?
N3 C6 H6 117.7 . . ?
C7 C6 H6 117.7 . . ?
N3 C5 C4 109.0(3) . . ?
N3 C5 H5A 109.9 . . ?
C4 C5 H5A 109.9 . . ?
N3 C5 H5B 109.9 . . ?
C4 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
C3 C4 C5 115.6(4) . . ?
C3 C4 H4B 108.4 . . ?
C5 C4 H4B 108.4 . . ?
C3 C4 H4A 108.4 . . ?
C5 C4 H4A 108.4 . . ?
H4B C4 H4A 107.5 . . ?
N2 C3 C4 113.0(4) . . ?
N2 C3 H3B 109.0 . . ?
C4 C3 H3B 109.0 . . ?
N2 C3 H3A 109.0 . . ?
C4 C3 H3A 109.0 . . ?
H3B C3 H3A 107.8 . . ?
N2 C2 C1 108.9(4) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C1 C2 108.2(3) . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
H1B C1 H1A 108.4 . . ?
N1 C13 C14 112.7(3) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 114.8(4) . . ?
C13 C14 H14B 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C13 C14 H14A 108.6 . . ?
C15 C14 H14A 108.6 . . ?
H14B C14 H14A 107.6 . . ?
N4 C15 C14 108.6(4) . . ?
N4 C15 H15A 110.0 . . ?
C14 C15 H15A 110.0 . . ?
N4 C15 H15B 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
N4 C16 C17 125.0(4) . . ?
N4 C16 H16 117.5 . . ?
C17 C16 H16 117.5 . . ?
C18 C17 C22 119.9(4) . . ?
C18 C17 C16 118.1(4) . . ?
C22 C17 C16 121.2(4) . . ?
C19 C18 C17 120.3(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 120.0(4) . . ?
C8 C9 Br2 121.0(4) . . ?
C10 C9 Br2 119.0(3) . . ?
C11 C10 C9 119.9(4) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 121.6(4) . . ?
C10 C11 H11 119.2 . . ?
C12 C11 H11 119.2 . . ?
C29B B1 C41 117.1(11) . . ?
C23A B1 C41 111.2(4) . . ?
C29B B1 C35 108.4(11) . . ?
C23A B1 C35 115.0(4) . . ?
C41 B1 C35 111.3(4) . . ?
C23A B1 C29A 104.2(5) . . ?
C41 B1 C29A 108.5(5) . . ?
C35 B1 C29A 106.0(5) . . ?
C29B B1 C23B 121.3(12) . . ?
C41 B1 C23B 105.4(6) . . ?
C35 B1 C23B 90.0(6) . . ?
C42 C41 C46 114.6(4) . . ?
C42 C41 B1 121.3(4) . . ?
C46 C41 B1 124.0(4) . . ?
C45 C46 C41 122.9(4) . . ?
C45 C46 H46 114(3) . . ?
C41 C46 H46 123(3) . . ?
C44 C45 C46 120.5(4) . . ?
C44 C45 H45 119(3) . . ?
C46 C45 H45 120(3) . . ?
C45 C44 C43 118.4(4) . . ?
C45 C44 H44 116(4) . . ?
C43 C44 H44 126(4) . . ?
C36 C35 C40B 116.5(10) . . ?
C36 C35 C40A 113.3(7) . . ?
C36 C35 B1 123.3(4) . . ?
C40B C35 B1 117.7(9) . . ?
C40A C35 B1 122.4(6) . . ?
C37 C36 C35 125.4(5) . . ?
C37 C36 H36 117(3) . . ?
C35 C36 H36 118(3) . . ?
C36 C37 C38B 112.7(9) . . ?
C36 C37 C38A 119.1(8) . . ?
C43 C42 C41 122.8(5) . . ?
C43 C42 H42 120(3) . . ?
C41 C42 H42 117(3) . . ?
C44 C43 C42 120.7(4) . . ?
C44 C43 H43 115(4) . . ?
C42 C43 H43 124(4) . . ?
C31A C32A C33A 118.4(8) . . ?
C34A C33A C32A 119.1(9) . . ?
C29A C34A C33A 123.6(10) . . ?
C34A C29A C30A 116.7(9) . . ?
C34A C29A B1 118.2(8) . . ?
C30A C29A B1 124.8(8) . . ?
C26A C27A C28A 120.2(6) . . ?
C27A C28A C23A 123.6(6) . . ?
C39A C38A C37 116.0(9) . . ?
C40A C39A C38A 121.9(9) . . ?
C39A C40A C35 123.6(10) . . ?
C29A C30A C31A 122.2(7) . . ?
C32A C31A C30A 119.9(7) . . ?
C23A C24A C25A 123.6(7) . . ?
C24A C23A C28A 114.6(6) . . ?
C24A C23A B1 119.7(6) . . ?
C28A C23A B1 125.6(5) . . ?
C27A C26A C25A 118.8(6) . . ?
C26A C25A C24A 119.2(7) . . ?
C25B C26B C27B 117.7(16) . . ?
C25B C24B C23B 124.2(16) . . ?
C28B C23B C24B 114.3(18) . . ?
C28B C23B B1 114.5(13) . . ?
C24B C23B B1 130.7(14) . . ?
C26B C25B C24B 121.2(16) . . ?
C23B C28B C27B 124.9(18) . . ?
C29B C30B C31B 122(2) . . ?
C30B C31B C32B 120.2(19) . . ?
C38B C39B C40B 117(2) . . ?
C33B C32B C31B 116.2(19) . . ?
C37 C38B C39B 125.3(15) . . ?
C28B C27B C26B 117(2) . . ?
B1 C29B C30B 114(2) . . ?
B1 C29B C34B 125(2) . . ?
C30B C29B C34B 121(2) . . ?
C32B C33B C34B 131(3) . . ?
C35 C40B C39B 119.5(19) . . ?
C33B C34B C29B 109(3) . . ?
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
Br2 C9 1.888(5) . ?
Mn1 O2 1.869(3) . ?
Mn1 O1 1.869(3) . ?
Mn1 N4 1.992(4) . ?
Mn1 N3 1.999(4) . ?
Mn1 N2 2.068(4) . ?
Mn1 N1 2.074(3) . ?
O1 C22 1.323(5) . ?
O2 C12 1.325(5) . ?
N2 C3 1.479(5) . ?
N2 C2 1.485(5) . ?
N4 C16 1.288(5) . ?
N4 C15 1.479(5) . ?
N3 C6 1.293(6) . ?
N3 C5 1.474(5) . ?
N1 C1 1.489(6) . ?
N1 C13 1.491(5) . ?
C19 C18 1.378(6) . ?
C19 C20 1.384(6) . ?
C19 Br1A 1.881(4) . ?
C19 Br1B 1.984(5) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.402(5) . ?
C21 H21 0.9300 . ?
C22 C17 1.404(6) . ?
C12 C11 1.399(6) . ?
C12 C7 1.419(6) . ?
C7 C8 1.403(6) . ?
C7 C6 1.444(6) . ?
C6 H6 0.9300 . ?
C5 C4 1.524(7) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 C3 1.523(6) . ?
C4 H4B 0.9700 . ?
C4 H4A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3A 0.9700 . ?
C2 C1 1.502(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C13 C14 1.520(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.532(7) . ?
C14 H14B 0.9700 . ?
C14 H14A 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.449(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.393(6) . ?
C18 H18 0.9300 . ?
C8 C9 1.377(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(6) . ?
C10 C11 1.379(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
B1 C29B 1.35(3) . ?
B1 C23A 1.638(8) . ?
B1 C41 1.646(7) . ?
B1 C35 1.653(8) . ?
B1 C29A 1.726(11) . ?
B1 C23B 1.74(2) . ?
C41 C42 1.404(6) . ?
C41 C46 1.409(6) . ?
C46 C45 1.393(6) . ?
C46 H46 0.95(6) . ?
C45 C44 1.384(7) . ?
C45 H45 0.98(5) . ?
C44 C43 1.385(7) . ?
C44 H44 0.88(6) . ?
C35 C36 1.385(7) . ?
C35 C40B 1.41(3) . ?
C35 C40A 1.458(10) . ?
C36 C37 1.384(8) . ?
C36 H36 0.91(5) . ?
C37 C38B 1.40(2) . ?
C37 C38A 1.475(13) . ?
C42 C43 1.393(6) . ?
C42 H42 0.86(5) . ?
C43 H43 0.84(6) . ?
C32A C31A 1.391(10) . ?
C32A C33A 1.431(15) . ?
C33A C34A 1.398(18) . ?
C34A C29A 1.366(17) . ?
C29A C30A 1.408(12) . ?
C27A C26A 1.384(9) . ?
C27A C28A 1.397(8) . ?
C28A C23A 1.401(8) . ?
C38A C39A 1.400(16) . ?
C39A C40A 1.362(15) . ?
C30A C31A 1.409(10) . ?
C24A C23A 1.396(9) . ?
C24A C25A 1.411(10) . ?
C26A C25A 1.403(10) . ?
C26B C25B 1.36(2) . ?
C26B C27B 1.46(3) . ?
C24B C25B 1.38(2) . ?
C24B C23B 1.39(2) . ?
C23B C28B 1.39(2) . ?
C28B C27B 1.41(3) . ?
C30B C29B 1.36(3) . ?
C30B C31B 1.40(3) . ?
C31B C32B 1.48(3) . ?
C39B C38B 1.40(3) . ?
C39B C40B 1.44(3) . ?
C32B C33B 1.30(4) . ?
C29B C34B 1.56(5) . ?
C33B C34B 1.46(5) . ?
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
C5 H5A O1 0.97 2.52 2.990(5) 109.9 . yes
C14 H14A Br2 0.97 3.12 3.876(5) 136.4 3_666 yes
C15 H15A O2 0.97 2.52 3.012(5) 111.3 . yes
C8 H8 Br1A^a 0.93 2.94 3.578(5) 127.2 3_766 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
_geom_torsion_publ_flag
N4 Mn1 O1 C22 -33.8(3) . . . . ?
N3 Mn1 O1 C22 65.0(3) . . . . ?
N2 Mn1 O1 C22 153.6(3) . . . . ?
N1 Mn1 O1 C22 -122.3(3) . . . . ?
N4 Mn1 O2 C12 58.8(3) . . . . ?
N3 Mn1 O2 C12 -39.9(3) . . . . ?
N2 Mn1 O2 C12 -128.7(3) . . . . ?
N1 Mn1 O2 C12 147.1(3) . . . . ?
C18 C19 C20 C21 -1.3(7) . . . . ?
Br1A C19 C20 C21 -176.9(3) . . . . ?
Br1B C19 C20 C21 162.7(4) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
Mn1 O1 C22 C21 -156.6(3) . . . . ?
Mn1 O1 C22 C17 26.4(5) . . . . ?
C20 C21 C22 O1 -174.6(4) . . . . ?
C20 C21 C22 C17 2.6(6) . . . . ?
Mn1 O2 C12 C11 -149.6(3) . . . . ?
Mn1 O2 C12 C7 30.7(6) . . . . ?
O2 C12 C7 C8 178.9(4) . . . . ?
C11 C12 C7 C8 -0.8(6) . . . . ?
O2 C12 C7 C6 5.2(6) . . . . ?
C11 C12 C7 C6 -174.5(4) . . . . ?
C5 N3 C6 C7 165.3(4) . . . . ?
Mn1 N3 C6 C7 -4.4(7) . . . . ?
C8 C7 C6 N3 168.4(4) . . . . ?
C12 C7 C6 N3 -17.9(7) . . . . ?
C6 N3 C5 C4 -104.3(4) . . . . ?
Mn1 N3 C5 C4 66.0(4) . . . . ?
N3 C5 C4 C3 -65.9(5) . . . . ?
C2 N2 C3 C4 180.0(4) . . . . ?
Mn1 N2 C3 C4 -57.0(4) . . . . ?
C5 C4 C3 N2 63.4(5) . . . . ?
C3 N2 C2 C1 169.3(3) . . . . ?
Mn1 N2 C2 C1 40.7(4) . . . . ?
C13 N1 C1 C2 170.5(3) . . . . ?
Mn1 N1 C1 C2 41.3(4) . . . . ?
N2 C2 C1 N1 -55.7(4) . . . . ?
C1 N1 C13 C14 -179.6(4) . . . . ?
Mn1 N1 C13 C14 -56.4(4) . . . . ?
N1 C13 C14 C15 63.5(5) . . . . ?
C16 N4 C15 C14 -98.7(5) . . . . ?
Mn1 N4 C15 C14 67.8(4) . . . . ?
C13 C14 C15 N4 -67.5(4) . . . . ?
C15 N4 C16 C17 162.2(4) . . . . ?
Mn1 N4 C16 C17 -3.3(6) . . . . ?
O1 C22 C17 C18 173.4(4) . . . . ?
C21 C22 C17 C18 -3.7(6) . . . . ?
O1 C22 C17 C16 4.0(6) . . . . ?
C21 C22 C17 C16 -173.0(4) . . . . ?
N4 C16 C17 C18 175.2(4) . . . . ?
N4 C16 C17 C22 -15.2(6) . . . . ?
C20 C19 C18 C17 0.2(7) . . . . ?
Br1A C19 C18 C17 175.8(3) . . . . ?
Br1B C19 C18 C17 -163.7(4) . . . . ?
C22 C17 C18 C19 2.3(6) . . . . ?
C16 C17 C18 C19 172.0(4) . . . . ?
C12 C7 C8 C9 2.0(7) . . . . ?
C6 C7 C8 C9 175.8(4) . . . . ?
C7 C8 C9 C10 -1.0(7) . . . . ?
C7 C8 C9 Br2 179.7(3) . . . . ?
C8 C9 C10 C11 -1.1(7) . . . . ?
Br2 C9 C10 C11 178.2(4) . . . . ?
C9 C10 C11 C12 2.4(7) . . . . ?
O2 C12 C11 C10 178.9(4) . . . . ?
C7 C12 C11 C10 -1.3(7) . . . . ?
C29B B1 C41 C42 48.2(13) . . . . ?
C23A B1 C41 C42 153.1(5) . . . . ?
C35 B1 C41 C42 -77.2(6) . . . . ?
C29A B1 C41 C42 39.0(7) . . . . ?
C23B B1 C41 C42 -173.5(7) . . . . ?
C29B B1 C41 C46 -131.4(12) . . . . ?
C23A B1 C41 C46 -26.5(7) . . . . ?
C35 B1 C41 C46 103.1(5) . . . . ?
C29A B1 C41 C46 -140.6(6) . . . . ?
C23B B1 C41 C46 6.9(8) . . . . ?
C42 C41 C46 C45 -1.0(7) . . . . ?
B1 C41 C46 C45 178.6(5) . . . . ?
C41 C46 C45 C44 -1.3(7) . . . . ?
C46 C45 C44 C43 2.0(6) . . . . ?
C29B B1 C35 C36 -89.7(12) . . . . ?
C23A B1 C35 C36 168.1(5) . . . . ?
C41 B1 C35 C36 40.4(7) . . . . ?
C29A B1 C35 C36 -77.3(6) . . . . ?
C23B B1 C35 C36 147.1(7) . . . . ?
C29B B1 C35 C40B 109(2) . . . . ?
C41 B1 C35 C40B -120.5(17) . . . . ?
C23B B1 C35 C40B -13.9(17) . . . . ?
C23A B1 C35 C40A -24.1(8) . . . . ?
C41 B1 C35 C40A -151.7(6) . . . . ?
C29A B1 C35 C40A 90.5(7) . . . . ?
C40B C35 C36 C37 -23.4(17) . . . . ?
C40A C35 C36 C37 6.7(8) . . . . ?
B1 C35 C36 C37 175.5(5) . . . . ?
C35 C36 C37 C38B 22.0(16) . . . . ?
C35 C36 C37 C38A -7.8(9) . . . . ?
C46 C41 C42 C43 2.6(7) . . . . ?
B1 C41 C42 C43 -177.0(5) . . . . ?
C45 C44 C43 C42 -0.5(6) . . . . ?
C41 C42 C43 C44 -2.0(7) . . . . ?
C31A C32A C33A C34A 0.8(15) . . . . ?
C32A C33A C34A C29A 0.6(17) . . . . ?
C33A C34A C29A C30A -2.2(16) . . . . ?
C33A C34A C29A B1 -175.9(10) . . . . ?
C23A B1 C29A C34A 85.1(9) . . . . ?
C41 B1 C29A C34A -156.3(8) . . . . ?
C35 B1 C29A C34A -36.6(9) . . . . ?
C23A B1 C29A C30A -88.0(8) . . . . ?
C41 B1 C29A C30A 30.6(9) . . . . ?
C35 B1 C29A C30A 150.2(7) . . . . ?
C26A C27A C28A C23A -1.0(8) . . . . ?
C36 C37 C38A C39A 6.4(10) . . . . ?
C37 C38A C39A C40A -5.0(12) . . . . ?
C38A C39A C40A C35 4.5(13) . . . . ?
C36 C35 C40A C39A -4.8(10) . . . . ?
B1 C35 C40A C39A -173.7(7) . . . . ?
C34A C29A C30A C31A 2.4(12) . . . . ?
B1 C29A C30A C31A 175.6(7) . . . . ?
C33A C32A C31A C30A -0.5(12) . . . . ?
C29A C30A C31A C32A -1.1(12) . . . . ?
C25A C24A C23A C28A 1.4(8) . . . . ?
C25A C24A C23A B1 179.0(5) . . . . ?
C27A C28A C23A C24A -0.1(8) . . . . ?
C27A C28A C23A B1 -177.5(5) . . . . ?
C41 B1 C23A C24A 72.0(6) . . . . ?
C35 B1 C23A C24A -55.7(6) . . . . ?
C29A B1 C23A C24A -171.3(6) . . . . ?
C41 B1 C23A C28A -110.8(6) . . . . ?
C35 B1 C23A C28A 121.5(6) . . . . ?
C29A B1 C23A C28A 6.0(7) . . . . ?
C28A C27A C26A C25A 0.9(8) . . . . ?
C27A C26A C25A C24A 0.4(8) . . . . ?
C23A C24A C25A C26A -1.6(9) . . . . ?
C25B C24B C23B C28B 1(2) . . . . ?
C25B C24B C23B B1 -171.3(13) . . . . ?
C29B B1 C23B C28B 32.6(19) . . . . ?
C41 B1 C23B C28B -103.5(12) . . . . ?
C35 B1 C23B C28B 144.3(11) . . . . ?
C29B B1 C23B C24B -155.5(18) . . . . ?
C41 B1 C23B C24B 68.3(16) . . . . ?
C35 B1 C23B C24B -43.9(15) . . . . ?
C27B C26B C25B C24B -9(2) . . . . ?
C23B C24B C25B C26B 4(3) . . . . ?
C24B C23B C28B C27B 1(2) . . . . ?
B1 C23B C28B C27B 174.6(14) . . . . ?
C29B C30B C31B C32B 3(4) . . . . ?
C30B C31B C32B C33B 1(4) . . . . ?
C36 C37 C38B C39B -7(3) . . . . ?
C40B C39B C38B C37 -5(5) . . . . ?
C23B C28B C27B C26B -7(3) . . . . ?
C25B C26B C27B C28B 11(2) . . . . ?
C41 B1 C29B C30B 26(2) . . . . ?
C35 B1 C29B C30B 152.9(16) . . . . ?
C23B B1 C29B C30B -105.4(19) . . . . ?
C41 B1 C29B C34B -154(2) . . . . ?
C35 B1 C29B C34B -27(3) . . . . ?
C23B B1 C29B C34B 74(3) . . . . ?
C31B C30B C29B B1 174(2) . . . . ?
C31B C30B C29B C34B -6(4) . . . . ?
C31B C32B C33B C34B -3(5) . . . . ?
C36 C35 C40B C39B 9(3) . . . . ?
B1 C35 C40B C39B 171(2) . . . . ?
C38B C39B C40B C35 4(4) . . . . ?
C32B C33B C34B C29B 0(5) . . . . ?
B1 C29B C34B C33B -175(2) . . . . ?
C30B C29B C34B C33B 4(4) . . . . ?
