#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/67/7706709.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_7706709
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 H40 B Br4 Mn N4 O2'
_chemical_formula_weight         1066.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-07-27 deposited with the CCDC.	2021-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.612(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8559(9)
_cell_length_b                   22.7886(15)
_cell_length_c                   14.2271(9)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      30.69
_cell_measurement_theta_min      1.77
_cell_volume                     4306.3(5)
_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      240(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_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  0.2018
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            77015
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.692
_diffrn_reflns_theta_min         1.775
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.061
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             2120
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Flack x determined using 1746 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.013(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     380
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.2267
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.990
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                4978
_reflns_number_total             13252
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00284h2.cif
_cod_data_source_block           Complex3_240K
_cod_depositor_comments
;
Adding full bibliography for 7706708--7706712.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H80 B2 Br8 Mn2 N8 O4'
_cod_original_formula_weight         2132.42
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7706709
_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   0.621
_shelx_estimated_absorpt_t_max   0.844
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'
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 0.67894(8) 0.63109(6) 0.19615(9) 0.0604(4) Uani 1 1 d . U . . .
Br3 Br 0.00309(10) 0.74135(7) -0.02426(11) 0.0763(5) Uani 1 1 d . U . . .
Br2 Br 0.67074(12) 0.51758(8) 0.54298(12) 0.0913(6) Uani 1 1 d . U . . .
Mn1 Mn 0.33342(12) 0.67728(7) 0.07369(12) 0.0392(4) Uani 1 1 d . U . . .
Br4 Br -0.14338(13) 0.51317(9) -0.13236(19) 0.1270(9) Uani 1 1 d . U . . .
O2 O 0.1949(5) 0.6856(3) -0.0033(6) 0.0462(19) Uani 1 1 d . U . . .
N4 N 0.3207(6) 0.6831(4) 0.2117(7) 0.040(2) Uani 1 1 d . U . . .
O1 O 0.4712(5) 0.6691(3) 0.1574(5) 0.0384(17) Uani 1 1 d . U . . .
C17 C 0.4682(7) 0.6249(5) 0.3093(8) 0.037(2) Uani 1 1 d . U . . .
C16 C 0.3767(7) 0.6560(5) 0.2958(9) 0.039(3) Uani 1 1 d . U . . .
N2 N 0.3625(7) 0.6935(5) -0.0648(8) 0.058(3) Uani 1 1 d . U . . .
C35 C 0.1530(9) 0.3845(5) -0.0831(9) 0.051(3) Uani 1 1 d . U . . .
N3 N 0.3165(7) 0.5915(4) 0.0165(7) 0.045(2) Uani 1 1 d . U . . .
C22 C 0.5158(9) 0.5898(5) 0.3991(9) 0.051(3) Uani 1 1 d . U . . .
H22 H 0.484110 0.582549 0.441424 0.061 Uiso 1 1 calc R U . . .
C19 C 0.6102(7) 0.6133(5) 0.2769(9) 0.043(3) Uani 1 1 d . U . . .
C30 C 0.1469(8) 0.3101(5) 0.1656(8) 0.049(3) Uani 1 1 d . U . . .
H30 H 0.187202 0.277412 0.173424 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0592(9) 0.5460(6) -0.0649(9) 0.057(3) Uani 1 1 d . U . . .
H12 H 0.069043 0.506639 -0.074997 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1250(8) 0.6448(5) -0.0220(8) 0.040(3) Uani 1 1 d . U . . .
C6 C 0.2352(9) 0.5615(5) -0.0223(9) 0.047(3) Uani 1 1 d . U . . .
C9 C 0.0286(8) 0.6623(5) -0.0381(8) 0.047(3) Uani 1 1 d . U . . .
C34 C 0.0813(11) 0.4004(6) 0.0885(11) 0.074(4) Uani 1 1 d . U . . .
H34 H 0.074921 0.430787 0.042327 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2465(9) 0.7238(6) 0.2187(10) 0.059(3) Uani 1 1 d . U . . .
H15A H 0.245501 0.719085 0.285971 0.070 Uiso 1 1 calc R U . . .
H15B H 0.179834 0.715073 0.163574 0.070 Uiso 1 1 calc R U . . .
N1 N 0.3394(7) 0.7737(4) 0.0748(8) 0.057(3) Uani 1 1 d . U . . .
C23 C 0.3162(10) 0.3827(6) 0.0924(9) 0.060(3) Uani 1 1 d . U . . .
C5 C 0.4020(9) 0.5647(6) 0.0051(9) 0.058(3) Uani 1 1 d . U . . .
H5A H 0.392280 0.522679 -0.004724 0.069 Uiso 1 1 calc R U . . .
H5B H 0.464348 0.571777 0.067925 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2033(11) 0.4127(5) -0.1322(10) 0.063(4) Uani 1 1 d . U . . .
H36 H 0.273211 0.414021 -0.095782 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0946(10) 0.3127(6) 0.2246(9) 0.059(3) Uani 1 1 d . U . . .
H31 H 0.099379 0.282201 0.270106 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3237(11) 0.4354(6) 0.1433(10) 0.068(4) Uani 1 1 d . U . . .
H28 H 0.266420 0.451629 0.143509 0.082 Uiso 1 1 calc R U . . .
C7 C 0.1401(8) 0.5856(5) -0.0317(8) 0.041(3) Uani 1 1 d . U . . .
B1 B 0.2088(11) 0.3495(6) 0.0279(10) 0.049(3) Uani 1 1 d . U . . .
C20 C 0.6551(8) 0.5781(5) 0.3645(10) 0.053(3) Uani 1 1 d . U . . .
H20 H 0.718410 0.562173 0.382544 0.064 Uiso 1 1 calc R U . . .
C27 C 0.4176(17) 0.4654(8) 0.1957(12) 0.102(6) Uani 1 1 d . U . . .
H27 H 0.421557 0.500105 0.231671 0.122 Uiso 1 1 calc R U . . .
C37 C 0.1589(16) 0.4394(7) -0.2313(13) 0.089(5) Uani 1 1 d . U . . .
H37 H 0.197550 0.458049 -0.258940 0.107 Uiso 1 1 calc R U . . .
C4 C 0.4072(11) 0.5918(8) -0.0884(11) 0.089(5) Uani 1 1 d . U . . .
H4A H 0.341601 0.588066 -0.148448 0.107 Uiso 1 1 calc R U . . .
H4B H 0.454518 0.569361 -0.103821 0.107 Uiso 1 1 calc R U . . .
C29 C 0.1429(9) 0.3533(5) 0.0952(9) 0.052(3) Uani 1 1 d . U . . .
C10 C -0.0484(9) 0.6226(6) -0.0660(9) 0.057(3) Uani 1 1 d . U . . .
H10 H -0.111079 0.634851 -0.073774 0.068 Uiso 1 1 calc R U . . .
C18 C 0.5137(7) 0.6370(5) 0.2441(8) 0.037(2) Uani 1 1 d . U . . .
C40 C 0.0469(12) 0.3847(7) -0.1449(12) 0.091(5) Uani 1 1 d . U . . .
H40 H 0.006510 0.366526 -0.119021 0.109 Uiso 1 1 calc R U . . .
C32 C 0.0352(9) 0.3606(7) 0.2160(10) 0.060(3) Uani 1 1 d . U . . .
H32 H 0.000268 0.363080 0.256110 0.072 Uiso 1 1 calc R U . . .
C25 C 0.4989(14) 0.3928(11) 0.1450(14) 0.108(6) Uani 1 1 d . U . . .
H25 H 0.556600 0.377224 0.144602 0.130 Uiso 1 1 calc R U . . .
C21 C 0.6076(9) 0.5664(5) 0.4246(9) 0.054(3) Uani 1 1 d . U . . .
C14 C 0.2749(10) 0.7868(6) 0.2072(12) 0.079(5) Uani 1 1 d . U . . .
H14A H 0.231732 0.812860 0.222922 0.095 Uiso 1 1 calc R U . . .
H14B H 0.343395 0.793519 0.260277 0.095 Uiso 1 1 calc R U . . .
C26 C 0.5017(14) 0.4431(11) 0.1928(13) 0.104(7) Uani 1 1 d . U . . .
H26 H 0.562077 0.463598 0.225052 0.125 Uiso 1 1 calc R U . . .
C24 C 0.4065(12) 0.3641(7) 0.0951(11) 0.079(4) Uani 1 1 d . U . . .
H24 H 0.405130 0.329318 0.060393 0.094 Uiso 1 1 calc R U . . .
C13 C 0.2684(10) 0.8047(6) 0.1019(11) 0.071(4) Uani 1 1 d . U . . .
H13A H 0.200559 0.797341 0.047787 0.086 Uiso 1 1 calc R U . . .
H13B H 0.280787 0.846523 0.102891 0.086 Uiso 1 1 calc R U . . .
C3 C 0.4381(11) 0.6558(8) -0.0774(12) 0.086(5) Uani 1 1 d . U . . .
H3A H 0.503082 0.660499 -0.016763 0.103 Uiso 1 1 calc R U . . .
H3B H 0.444844 0.668064 -0.139257 0.103 Uiso 1 1 calc R U . . .
C33 C 0.0282(12) 0.4039(6) 0.1487(13) 0.078(4) Uani 1 1 d . U . . .
H33 H -0.012103 0.436369 0.142151 0.094 Uiso 1 1 calc R U . . .
C2 C 0.3920(11) 0.7555(7) -0.0618(11) 0.085(5) Uani 1 1 d . U . . .
H2A H 0.383639 0.767591 -0.130657 0.102 Uiso 1 1 calc R U . . .
H2B H 0.462281 0.760442 -0.012043 0.102 Uiso 1 1 calc R U . . .
C1 C 0.3267(10) 0.7928(6) -0.0293(10) 0.073(4) Uani 1 1 d . U . . .
H1A H 0.345662 0.833720 -0.026531 0.088 Uiso 1 1 calc R U . . .
H1B H 0.256716 0.788873 -0.080457 0.088 Uiso 1 1 calc R U . . .
C41 C 0.2198(14) 0.2813(6) 0.0049(14) 0.082(5) Uani 1 1 d . U . . .
C11 C -0.0336(9) 0.5655(7) -0.0824(10) 0.064(4) Uani 1 1 d . U . . .
C39 C 0.0009(18) 0.4120(11) -0.2448(16) 0.148(9) Uani 1 1 d . U . . .
H39 H -0.068909 0.412595 -0.282628 0.178 Uiso 1 1 calc R U . . .
C45 C 0.297(2) 0.1797(14) 0.061(3) 0.174(12) Uani 1 1 d . U . . .
H45 H 0.343816 0.153584 0.108164 0.208 Uiso 1 1 calc R U . . .
C42 C 0.1533(15) 0.2531(7) -0.0875(18) 0.113(6) Uani 1 1 d . U . . .
H42 H 0.104506 0.276049 -0.139576 0.136 Uiso 1 1 calc R U . . .
C44 C 0.224(3) 0.1638(12) -0.034(3) 0.172(12) Uani 1 1 d . U . . .
H44 H 0.222585 0.124024 -0.049318 0.206 Uiso 1 1 calc R U . . .
C38 C 0.058(2) 0.4370(9) -0.2850(15) 0.125(8) Uani 1 1 d . U . . .
H38 H 0.026395 0.453110 -0.352043 0.150 Uiso 1 1 calc R U . . .
C48 C 0.2955(17) 0.2450(8) 0.0818(18) 0.126(7) Uani 1 1 d . U . . .
H48 H 0.343355 0.261264 0.144230 0.151 Uiso 1 1 calc R U . . .
C49 C 0.154(2) 0.1946(9) -0.107(3) 0.166(10) Uani 1 1 d . U . . .
H49 H 0.108059 0.177786 -0.169902 0.199 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
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 '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 176.9(3) . . ?
O2 Mn1 N4 90.3(3) . . ?
O1 Mn1 N4 86.6(3) . . ?
O2 Mn1 N3 87.6(3) . . ?
O1 Mn1 N3 93.5(3) . . ?
N4 Mn1 N3 112.6(4) . . ?
O2 Mn1 N1 86.2(3) . . ?
O1 Mn1 N1 93.8(3) . . ?
N4 Mn1 N1 87.1(4) . . ?
N3 Mn1 N1 159.3(4) . . ?
O2 Mn1 N2 93.7(4) . . ?
O1 Mn1 N2 89.4(3) . . ?
N4 Mn1 N2 165.7(4) . . ?
N3 Mn1 N2 81.3(4) . . ?
N1 Mn1 N2 79.5(4) . . ?
C8 O2 Mn1 127.4(7) . . ?
C16 N4 C15 115.8(9) . . ?
C16 N4 Mn1 124.4(7) . . ?
C15 N4 Mn1 119.6(7) . . ?
C18 O1 Mn1 125.4(6) . . ?
C18 C17 C22 121.5(10) . . ?
C18 C17 C16 120.8(9) . . ?
C22 C17 C16 117.0(9) . . ?
N4 C16 C17 122.4(10) . . ?
C2 N2 C3 109.0(11) . . ?
C2 N2 Mn1 107.8(8) . . ?
C3 N2 Mn1 117.8(8) . . ?
C36 C35 C40 112.7(12) . . ?
C36 C35 B1 124.1(11) . . ?
C40 C35 B1 123.0(12) . . ?
C6 N3 C5 115.1(10) . . ?
C6 N3 Mn1 126.4(8) . . ?
C5 N3 Mn1 117.9(7) . . ?
C21 C22 C17 120.3(11) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C20 C19 C18 122.3(10) . . ?
C20 C19 Br1 120.0(8) . . ?
C18 C19 Br1 117.7(8) . . ?
C31 C30 C29 123.8(12) . . ?
C31 C30 H30 118.1 . . ?
C29 C30 H30 118.1 . . ?
C11 C12 C7 119.8(12) . . ?
C11 C12 H12 120.1 . . ?
C7 C12 H12 120.1 . . ?
O2 C8 C7 123.7(10) . . ?
O2 C8 C9 118.9(10) . . ?
C7 C8 C9 117.3(10) . . ?
N3 C6 C7 121.7(10) . . ?
C10 C9 C8 121.2(11) . . ?
C10 C9 Br3 119.0(9) . . ?
C8 C9 Br3 119.8(9) . . ?
C29 C34 C33 122.5(13) . . ?
C29 C34 H34 118.7 . . ?
C33 C34 H34 118.7 . . ?
N4 C15 C14 109.5(10) . . ?
N4 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
N4 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C13 N1 C1 110.0(10) . . ?
C13 N1 Mn1 117.0(8) . . ?
C1 N1 Mn1 107.5(9) . . ?
C28 C23 C24 113.6(13) . . ?
C28 C23 B1 121.9(13) . . ?
C24 C23 B1 124.4(13) . . ?
N3 C5 C4 108.4(10) . . ?
N3 C5 H5A 110.0 . . ?
C4 C5 H5A 110.0 . . ?
N3 C5 H5B 110.0 . . ?
C4 C5 H5B 110.0 . . ?
H5A C5 H5B 108.4 . . ?
C35 C36 C37 126.2(14) . . ?
C35 C36 H36 116.9 . . ?
C37 C36 H36 116.9 . . ?
C32 C31 C30 119.6(12) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C23 C28 C27 121.4(16) . . ?
C23 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C8 C7 C12 120.5(10) . . ?
C8 C7 C6 123.2(10) . . ?
C12 C7 C6 115.8(11) . . ?
C41 B1 C35 109.2(11) . . ?
C41 B1 C23 113.6(12) . . ?
C35 B1 C23 105.3(10) . . ?
C41 B1 C29 108.0(10) . . ?
C35 B1 C29 111.1(10) . . ?
C23 B1 C29 109.6(9) . . ?
C21 C20 C19 120.5(10) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C27 C28 119.9(18) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C38 C37 C36 117.0(17) . . ?
C38 C37 H37 121.5 . . ?
C36 C37 H37 121.5 . . ?
C5 C4 C3 115.9(12) . . ?
C5 C4 H4A 108.3 . . ?
C3 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C3 C4 H4B 108.3 . . ?
H4A C4 H4B 107.4 . . ?
C34 C29 C30 114.3(11) . . ?
C34 C29 B1 123.2(11) . . ?
C30 C29 B1 122.5(11) . . ?
C11 C10 C9 120.3(12) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O1 C18 C17 123.8(9) . . ?
O1 C18 C19 120.7(9) . . ?
C17 C18 C19 115.4(10) . . ?
C39 C40 C35 121.7(17) . . ?
C39 C40 H40 119.1 . . ?
C35 C40 H40 119.1 . . ?
C33 C32 C31 119.3(12) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C26 C25 C24 117.7(19) . . ?
C26 C25 H25 121.2 . . ?
C24 C25 H25 121.2 . . ?
C22 C21 C20 120.0(11) . . ?
C22 C21 Br2 120.7(10) . . ?
C20 C21 Br2 119.3(9) . . ?
C13 C14 C15 117.5(11) . . ?
C13 C14 H14A 107.9 . . ?
C15 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
C15 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C25 C26 C27 121.3(19) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
C23 C24 C25 126.1(17) . . ?
C23 C24 H24 116.9 . . ?
C25 C24 H24 116.9 . . ?
N1 C13 C14 113.5(11) . . ?
N1 C13 H13A 108.9 . . ?
C14 C13 H13A 108.9 . . ?
N1 C13 H13B 108.9 . . ?
C14 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N2 C3 C4 111.0(11) . . ?
N2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
N2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C32 C33 C34 120.4(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
N2 C2 C1 108.9(12) . . ?
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 109.4(11) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C42 C41 C48 115.9(16) . . ?
C42 C41 B1 122.7(16) . . ?
C48 C41 B1 121.2(17) . . ?
C10 C11 C12 120.6(12) . . ?
C10 C11 Br4 119.5(11) . . ?
C12 C11 Br4 119.9(12) . . ?
C38 C39 C40 120(2) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C44 C45 C48 112(3) . . ?
C44 C45 H45 123.8 . . ?
C48 C45 H45 123.8 . . ?
C49 C42 C41 125(2) . . ?
C49 C42 H42 117.5 . . ?
C41 C42 H42 117.5 . . ?
C49 C44 C45 131(3) . . ?
C49 C44 H44 114.6 . . ?
C45 C44 H44 114.6 . . ?
C39 C38 C37 122(2) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C41 C48 C45 120(2) . . ?
C41 C48 H48 120.2 . . ?
C45 C48 H48 120.2 . . ?
C44 C49 C42 116(3) . . ?
C44 C49 H49 121.9 . . ?
C42 C49 H49 121.9 . . ?
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
Br1 C19 1.891(11) . ?
Br3 C9 1.868(12) . ?
Br2 C21 1.881(12) . ?
Mn1 O2 1.858(7) . ?
Mn1 O1 1.860(7) . ?
Mn1 N4 2.059(9) . ?
Mn1 N3 2.089(9) . ?
Mn1 N1 2.200(10) . ?
Mn1 N2 2.229(10) . ?
Br4 C11 1.883(11) . ?
O2 C8 1.328(12) . ?
N4 C16 1.270(13) . ?
N4 C15 1.478(13) . ?
O1 C18 1.325(11) . ?
C17 C18 1.398(14) . ?
C17 C22 1.400(15) . ?
C17 C16 1.468(13) . ?
N2 C2 1.475(17) . ?
N2 C3 1.488(18) . ?
C35 C36 1.389(17) . ?
C35 C40 1.421(19) . ?
C35 B1 1.627(18) . ?
N3 C6 1.278(14) . ?
N3 C5 1.482(14) . ?
C22 C21 1.355(15) . ?
C22 H22 0.9300 . ?
C19 C20 1.378(15) . ?
C19 C18 1.402(14) . ?
C30 C31 1.378(16) . ?
C30 C29 1.389(15) . ?
C30 H30 0.9300 . ?
C12 C11 1.361(17) . ?
C12 C7 1.404(15) . ?
C12 H12 0.9300 . ?
C8 C7 1.387(14) . ?
C8 C9 1.403(15) . ?
C6 C7 1.464(15) . ?
C9 C10 1.370(16) . ?
C34 C29 1.384(17) . ?
C34 C33 1.404(19) . ?
C34 H34 0.9300 . ?
C15 C14 1.525(18) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
N1 C13 1.457(17) . ?
N1 C1 1.472(16) . ?
C23 C28 1.380(17) . ?
C23 C24 1.390(19) . ?
C23 B1 1.627(19) . ?
C5 C4 1.500(19) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C36 C37 1.400(19) . ?
C36 H36 0.9300 . ?
C31 C32 1.374(18) . ?
C31 H31 0.9300 . ?
C28 C27 1.43(2) . ?
C28 H28 0.9300 . ?
B1 C41 1.61(2) . ?
B1 C29 1.649(18) . ?
C20 C21 1.357(16) . ?
C20 H20 0.9300 . ?
C27 C26 1.37(2) . ?
C27 H27 0.9300 . ?
C37 C38 1.35(3) . ?
C37 H37 0.9300 . ?
C4 C3 1.52(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 C11 1.358(18) . ?
C10 H10 0.9300 . ?
C40 C39 1.41(2) . ?
C40 H40 0.9300 . ?
C32 C33 1.345(18) . ?
C32 H32 0.9300 . ?
C25 C26 1.32(3) . ?
C25 C24 1.39(2) . ?
C25 H25 0.9300 . ?
C14 C13 1.51(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 H26 0.9300 . ?
C24 H24 0.9300 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C33 H33 0.9300 . ?
C2 C1 1.51(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C41 C42 1.40(2) . ?
C41 C48 1.43(2) . ?
C39 C38 1.34(3) . ?
C39 H39 0.9300 . ?
C45 C44 1.35(4) . ?
C45 C48 1.52(3) . ?
C45 H45 0.9300 . ?
C42 C49 1.37(2) . ?
C42 H42 0.9300 . ?
C44 C49 1.30(4) . ?
C44 H44 0.9300 . ?
C38 H38 0.9300 . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
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 O2 C8 -78.0(8) . . . . ?
N3 Mn1 O2 C8 34.6(8) . . . . ?
N1 Mn1 O2 C8 -165.1(9) . . . . ?
N2 Mn1 O2 C8 115.7(8) . . . . ?
N4 Mn1 O1 C18 41.5(8) . . . . ?
N3 Mn1 O1 C18 -71.0(8) . . . . ?
N1 Mn1 O1 C18 128.4(8) . . . . ?
N2 Mn1 O1 C18 -152.2(8) . . . . ?
C15 N4 C16 C17 -165.6(10) . . . . ?
Mn1 N4 C16 C17 10.5(14) . . . . ?
C18 C17 C16 N4 18.4(16) . . . . ?
C22 C17 C16 N4 -171.1(10) . . . . ?
C18 C17 C22 C21 -0.4(17) . . . . ?
C16 C17 C22 C21 -170.7(10) . . . . ?
Mn1 O2 C8 C7 -31.6(14) . . . . ?
Mn1 O2 C8 C9 151.5(8) . . . . ?
C5 N3 C6 C7 -170.7(9) . . . . ?
Mn1 N3 C6 C7 0.3(16) . . . . ?
O2 C8 C9 C10 174.7(10) . . . . ?
C7 C8 C9 C10 -2.4(16) . . . . ?
O2 C8 C9 Br3 -3.9(14) . . . . ?
C7 C8 C9 Br3 179.0(8) . . . . ?
C16 N4 C15 C14 111.9(12) . . . . ?
Mn1 N4 C15 C14 -64.3(12) . . . . ?
C6 N3 C5 C4 97.8(13) . . . . ?
Mn1 N3 C5 C4 -73.9(11) . . . . ?
C40 C35 C36 C37 0.1(19) . . . . ?
B1 C35 C36 C37 174.7(12) . . . . ?
C29 C30 C31 C32 -0.7(18) . . . . ?
C24 C23 C28 C27 -1.9(18) . . . . ?
B1 C23 C28 C27 -177.2(12) . . . . ?
O2 C8 C7 C12 -171.7(10) . . . . ?
C9 C8 C7 C12 5.3(15) . . . . ?
O2 C8 C7 C6 -0.1(16) . . . . ?
C9 C8 C7 C6 176.8(10) . . . . ?
C11 C12 C7 C8 -3.6(17) . . . . ?
C11 C12 C7 C6 -175.8(11) . . . . ?
N3 C6 C7 C8 14.7(17) . . . . ?
N3 C6 C7 C12 -173.3(11) . . . . ?
C36 C35 B1 C41 -92.5(14) . . . . ?
C40 C35 B1 C41 81.6(16) . . . . ?
C36 C35 B1 C23 29.8(15) . . . . ?
C40 C35 B1 C23 -156.1(12) . . . . ?
C36 C35 B1 C29 148.4(11) . . . . ?
C40 C35 B1 C29 -37.5(16) . . . . ?
C28 C23 B1 C41 -162.5(11) . . . . ?
C24 C23 B1 C41 22.8(17) . . . . ?
C28 C23 B1 C35 78.0(13) . . . . ?
C24 C23 B1 C35 -96.7(14) . . . . ?
C28 C23 B1 C29 -41.6(15) . . . . ?
C24 C23 B1 C29 143.7(12) . . . . ?
C18 C19 C20 C21 -2.0(18) . . . . ?
Br1 C19 C20 C21 178.1(10) . . . . ?
C23 C28 C27 C26 2(2) . . . . ?
C35 C36 C37 C38 -1(2) . . . . ?
N3 C5 C4 C3 68.7(14) . . . . ?
C33 C34 C29 C30 0(2) . . . . ?
C33 C34 C29 B1 -177.9(13) . . . . ?
C31 C30 C29 C34 0.1(17) . . . . ?
C31 C30 C29 B1 178.5(11) . . . . ?
C41 B1 C29 C34 -149.7(14) . . . . ?
C35 B1 C29 C34 -29.9(16) . . . . ?
C23 B1 C29 C34 86.1(15) . . . . ?
C41 B1 C29 C30 32.1(16) . . . . ?
C35 B1 C29 C30 151.9(10) . . . . ?
C23 B1 C29 C30 -92.1(13) . . . . ?
C8 C9 C10 C11 -2.3(18) . . . . ?
Br3 C9 C10 C11 176.3(9) . . . . ?
Mn1 O1 C18 C17 -27.9(13) . . . . ?
Mn1 O1 C18 C19 152.9(8) . . . . ?
C22 C17 C18 O1 178.8(10) . . . . ?
C16 C17 C18 O1 -11.2(15) . . . . ?
C22 C17 C18 C19 -1.9(15) . . . . ?
C16 C17 C18 C19 168.1(9) . . . . ?
C20 C19 C18 O1 -177.6(10) . . . . ?
Br1 C19 C18 O1 2.3(13) . . . . ?
C20 C19 C18 C17 3.1(15) . . . . ?
Br1 C19 C18 C17 -177.0(8) . . . . ?
C36 C35 C40 C39 -1(2) . . . . ?
B1 C35 C40 C39 -175.3(16) . . . . ?
C30 C31 C32 C33 0.9(19) . . . . ?
C17 C22 C21 C20 1.6(18) . . . . ?
C17 C22 C21 Br2 -178.4(8) . . . . ?
C19 C20 C21 C22 -0.5(19) . . . . ?
C19 C20 C21 Br2 179.5(9) . . . . ?
N4 C15 C14 C13 66.5(14) . . . . ?
C24 C25 C26 C27 2(3) . . . . ?
C28 C27 C26 C25 -2(3) . . . . ?
C28 C23 C24 C25 2(2) . . . . ?
B1 C23 C24 C25 176.6(14) . . . . ?
C26 C25 C24 C23 -1(3) . . . . ?
C1 N1 C13 C14 178.9(11) . . . . ?
Mn1 N1 C13 C14 55.9(13) . . . . ?
C15 C14 C13 N1 -65.0(15) . . . . ?
C2 N2 C3 C4 -176.1(11) . . . . ?
Mn1 N2 C3 C4 60.7(14) . . . . ?
C5 C4 C3 N2 -64.0(15) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C29 C34 C33 C32 0(2) . . . . ?
C3 N2 C2 C1 -169.7(10) . . . . ?
Mn1 N2 C2 C1 -40.7(11) . . . . ?
C13 N1 C1 C2 -173.5(11) . . . . ?
Mn1 N1 C1 C2 -45.1(11) . . . . ?
N2 C2 C1 N1 59.0(13) . . . . ?
C35 B1 C41 C42 -27.4(17) . . . . ?
C23 B1 C41 C42 -144.6(12) . . . . ?
C29 B1 C41 C42 93.6(14) . . . . ?
C35 B1 C41 C48 156.5(12) . . . . ?
C23 B1 C41 C48 39.3(16) . . . . ?
C29 B1 C41 C48 -82.5(15) . . . . ?
C9 C10 C11 C12 4.2(19) . . . . ?
C9 C10 C11 Br4 -174.6(9) . . . . ?
C7 C12 C11 C10 -1.3(19) . . . . ?
C7 C12 C11 Br4 177.5(8) . . . . ?
C35 C40 C39 C38 2(3) . . . . ?
C48 C41 C42 C49 2(2) . . . . ?
B1 C41 C42 C49 -174.6(13) . . . . ?
C48 C45 C44 C49 0(5) . . . . ?
C40 C39 C38 C37 -3(4) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C42 C41 C48 C45 -2(2) . . . . ?
B1 C41 C48 C45 174.5(14) . . . . ?
C44 C45 C48 C41 1(3) . . . . ?
C45 C44 C49 C42 0(4) . . . . ?
C41 C42 C49 C44 -1(3) . . . . ?
