#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720332.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_7720332
loop_
_publ_author_name
'Korchagin, D. V.'
'Shilov, G. V.'
'Zhidkov, M. V.'
'Dmitriev, A. I.'
'Palii, A. V.'
'Yagubskii, E. B.'
'Aldoshin, S. M.'
_publ_section_title
;
 Dihalogen-substituted
 [MnIII(3,5-diHal-sal₂323)]BPh₄ salts: so
 similar but so different.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5064
_journal_page_last               5074
_journal_paper_doi               10.1039/d5dt03065j
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C22 H24 Br2 F2 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C46 H44 B Br2 F2 Mn N4 O2'
_chemical_formula_weight         948.42
_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
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-25 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.660(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7783(10)
_cell_length_b                   22.2504(16)
_cell_length_c                   15.0138(9)
_cell_measurement_reflns_used    3905
_cell_measurement_temperature    350(2)
_cell_measurement_theta_max      22.4110
_cell_measurement_theta_min      3.1670
_cell_volume                     4332.0(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Mercury, CCDC'
_computing_publication_material  'enCIFer 1.7.3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      350.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13900
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        22.498
_diffrn_reflns_theta_max         22.498
_diffrn_reflns_theta_min         2.833
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5650
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0568
_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)+(0.0194P)²+2.6746P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.1117
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3127
_reflns_number_total             5650
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           1_350
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720332
_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   0.558
_shelx_estimated_absorpt_t_max   0.810
_oxdiff_exptl_absorpt_empirical_full_min 0.745
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Br1 Br 0.75785(7) 0.25249(4) 0.34939(5) 0.1164(4) Uani 1 1 d . . . . .
Br2 Br 0.97196(7) 0.11653(5) 1.01216(6) 0.1206(4) Uani 1 1 d . . . . .
Mn1 Mn 0.85794(7) 0.17343(5) 0.67204(6) 0.0596(3) Uani 1 1 d . . . . .
F1 F 0.7370(3) 0.0358(2) 0.2256(3) 0.1181(16) Uani 1 1 d . . . . .
F2 F 1.2715(4) 0.0107(3) 0.9903(4) 0.163(2) Uani 1 1 d . . . . .
O1 O 0.7823(3) 0.18530(19) 0.5322(3) 0.0602(12) Uani 1 1 d . . . . .
C1 C 0.7769(4) 0.1471(3) 0.4622(5) 0.0546(17) Uani 1 1 d . . . . .
O2 O 0.9398(3) 0.1612(2) 0.8116(3) 0.0665(13) Uani 1 1 d . . . . .
C11 C 1.1894(7) 0.0475(4) 0.9449(7) 0.105(3) Uani 1 1 d . . . . .
N2 N 0.8093(4) 0.0837(2) 0.6458(4) 0.0636(15) Uani 1 1 d . . . . .
C23 C 0.8754(5) 0.3800(3) 1.1546(5) 0.066(2) Uani 1 1 d . . . . .
C17 C 0.7041(5) 0.1431(4) 0.7579(5) 0.092(3) Uani 1 1 d . . . . .
H17A H 0.641275 0.154202 0.759178 0.111 Uiso 1 1 calc R U . . .
H17B H 0.760438 0.145195 0.826820 0.111 Uiso 1 1 calc R U . . .
C16 C 0.6940(6) 0.0787(4) 0.7198(6) 0.102(3) Uani 1 1 d . . . . .
H16A H 0.675566 0.053270 0.761078 0.123 Uiso 1 1 calc R U . . .
H16B H 0.637669 0.077059 0.650781 0.123 Uiso 1 1 calc R U . . .
N3 N 0.7232(4) 0.1868(3) 0.6937(5) 0.075(2) Uani 1 1 d . . . . .
N4 N 0.8617(5) 0.2715(3) 0.6868(5) 0.0796(19) Uani 1 1 d . . . . .
C3 C 0.7485(5) 0.1321(4) 0.2904(5) 0.077(2) Uani 1 1 d . . . . .
H3A H 0.738743 0.147932 0.229111 0.093 Uiso 1 1 calc R U . . .
C37 C 0.5521(6) 0.4289(4) 0.9568(7) 0.099(3) Uani 1 1 d . . . . .
H37A H 0.513306 0.440075 0.987948 0.118 Uiso 1 1 calc R U . . .
C13 C 1.0841(5) 0.1124(3) 0.8081(5) 0.0627(18) Uani 1 1 d . . . . .
C36 C 0.6481(5) 0.4012(3) 1.0127(5) 0.072(2) Uani 1 1 d . . . . .
H36A H 0.671561 0.394375 1.081446 0.086 Uiso 1 1 calc R U . . .
C31 C 0.9695(6) 0.4151(4) 0.9036(5) 0.087(2) Uani 1 1 d . . . . .
H31A H 0.974859 0.452289 0.878214 0.105 Uiso 1 1 calc R U . . .
C33 C 1.0144(5) 0.3134(4) 0.9348(5) 0.076(2) Uani 1 1 d . . . . .
H33A H 1.050974 0.280441 0.930985 0.091 Uiso 1 1 calc R U . . .
N1 N 0.9944(4) 0.1798(3) 0.6653(4) 0.0640(15) Uani 1 1 d . . . . .
C27 C 0.9059(7) 0.3858(5) 1.3291(7) 0.118(3) Uani 1 1 d . . . . .
H27A H 0.895670 0.369240 1.380430 0.142 Uiso 1 1 calc R U . . .
C29 C 0.8952(5) 0.3549(3) 0.9886(5) 0.0637(19) Uani 1 1 d . . . . .
C6 C 0.7778(4) 0.0843(3) 0.4726(5) 0.0553(17) Uani 1 1 d . . . . .
C26 C 0.9623(6) 0.4363(5) 1.3466(7) 0.110(3) Uani 1 1 d . . . . .
H26A H 0.991015 0.454697 1.409991 0.132 Uiso 1 1 calc R U . . .
C21 C 0.9950(6) 0.2871(4) 0.6318(5) 0.092(2) Uani 1 1 d . . . . .
H21A H 1.046435 0.291384 0.702559 0.110 Uiso 1 1 calc R U . . .
H21B H 1.012727 0.315436 0.593441 0.110 Uiso 1 1 calc R U . . .
C5 C 0.7639(4) 0.0464(3) 0.3929(5) 0.070(2) Uani 1 1 d . . . . .
H5A H 0.764782 0.004856 0.399990 0.084 Uiso 1 1 calc R U . . .
C32 C 1.0227(5) 0.3666(5) 0.8963(5) 0.086(3) Uani 1 1 d . . . . .
H32A H 1.063903 0.370348 0.865359 0.103 Uiso 1 1 calc R U . . .
C7 C 0.7830(4) 0.0566(3) 0.5621(5) 0.0639(19) Uani 1 1 d . . . . .
H7A H 0.766048 0.016071 0.558407 0.077 Uiso 1 1 calc R U . . .
C35 C 0.7104(5) 0.3833(3) 0.9721(5) 0.0611(18) Uani 1 1 d . . . . .
C14 C 1.0737(5) 0.1475(3) 0.7220(5) 0.071(2) Uani 1 1 d . . . . .
H14A H 1.127810 0.146532 0.706946 0.085 Uiso 1 1 calc R U . . .
C12 C 1.1687(6) 0.0739(3) 0.8554(6) 0.087(2) Uani 1 1 d . . . . .
H12A H 1.210453 0.066432 0.826093 0.105 Uiso 1 1 calc R U . . .
C30 C 0.9079(5) 0.4085(4) 0.9490(5) 0.081(2) Uani 1 1 d . . . . .
H30A H 0.872767 0.442125 0.953255 0.097 Uiso 1 1 calc R U . . .
C2 C 0.7626(4) 0.1693(3) 0.3685(5) 0.0638(19) Uani 1 1 d . . . . .
C24 C 0.9330(6) 0.4312(4) 1.1762(6) 0.088(2) Uani 1 1 d . . . . .
H24A H 0.943661 0.447786 1.125211 0.106 Uiso 1 1 calc R U . . .
C28 C 0.8630(5) 0.3583(4) 1.2344(6) 0.096(3) Uani 1 1 d . . . . .
H28A H 0.824071 0.323670 1.224177 0.115 Uiso 1 1 calc R U . . .
C8 C 1.0213(5) 0.1248(3) 0.8525(5) 0.0590(18) Uani 1 1 d . . . . .
C39 C 0.5730(7) 0.4215(4) 0.8113(6) 0.103(3) Uani 1 1 d . . . . .
H39A H 0.548778 0.428199 0.742359 0.124 Uiso 1 1 calc R U . . .
C9 C 1.0482(6) 0.0974(4) 0.9462(5) 0.080(2) Uani 1 1 d . . . . .
C20 C 0.8916(6) 0.3060(3) 0.6216(6) 0.097(3) Uani 1 1 d . . . . .
H20A H 0.894597 0.348312 0.638391 0.117 Uiso 1 1 calc R U . . .
H20B H 0.838876 0.301120 0.551410 0.117 Uiso 1 1 calc R U . . .
C4 C 0.7489(5) 0.0721(4) 0.3039(6) 0.079(2) Uani 1 1 d . . . . .
C40 C 0.6681(6) 0.3931(3) 0.8686(6) 0.083(2) Uani 1 1 d . . . . .
H40A H 0.704521 0.380258 0.835980 0.099 Uiso 1 1 calc R U . . .
C19 C 0.7591(6) 0.2893(4) 0.6732(5) 0.098(3) Uani 1 1 d . . . . .
H19A H 0.709394 0.289204 0.601447 0.117 Uiso 1 1 calc R U . . .
H19B H 0.762839 0.329841 0.698586 0.117 Uiso 1 1 calc R U . . .
C25 C 0.9772(6) 0.4604(4) 1.2710(8) 0.107(3) Uani 1 1 d . . . . .
H25A H 1.015635 0.495304 1.281862 0.129 Uiso 1 1 calc R U . . .
C15 C 0.7892(5) 0.0529(3) 0.7210(5) 0.078(2) Uani 1 1 d . . . . .
H15A H 0.848041 0.057689 0.788082 0.094 Uiso 1 1 calc R U . . .
H15B H 0.779418 0.010290 0.705661 0.094 Uiso 1 1 calc R U . . .
C34 C 0.9518(5) 0.3071(3) 0.9803(4) 0.067(2) Uani 1 1 d . . . . .
H34A H 0.947741 0.269718 1.005935 0.081 Uiso 1 1 calc R U . . .
C38 C 0.5158(6) 0.4395(4) 0.8548(8) 0.112(3) Uani 1 1 d . . . . .
H38A H 0.452861 0.458616 0.816391 0.135 Uiso 1 1 calc R U . . .
C10 C 1.1319(7) 0.0594(4) 0.9907(6) 0.102(3) Uani 1 1 d . . . . .
H10A H 1.148910 0.041717 1.052867 0.123 Uiso 1 1 calc R U . . .
C18 C 0.7239(6) 0.2476(4) 0.7279(6) 0.100(3) Uani 1 1 d . . . . .
H18A H 0.769817 0.250331 0.800368 0.119 Uiso 1 1 calc R U . . .
H18B H 0.655109 0.258745 0.714749 0.119 Uiso 1 1 calc R U . . .
C22 C 1.0049(5) 0.2241(3) 0.5981(5) 0.078(2) Uani 1 1 d . . . . .
H22A H 0.951651 0.217585 0.528609 0.093 Uiso 1 1 calc R U . . .
H22B H 1.071460 0.219601 0.600849 0.093 Uiso 1 1 calc R U . . .
B1 B 0.8187(5) 0.3475(2) 1.0399(6) 0.065(2) Uani 1 1 d D . . . .
H4 H 0.909(5) 0.277(3) 0.753(4) 0.10(3) Uiso 1 1 d . . . . .
H3 H 0.676(4) 0.184(2) 0.635(4) 0.06(2) Uiso 1 1 d . . . . .
C41 C 0.8122(13) 0.2773(3) 1.0705(12) 0.057(3) Uani 0.420(10) 1 d DG U P A 1
C42 C 0.8912(11) 0.2446(5) 1.1473(11) 0.082(3) Uani 0.420(10) 1 d G U P A 1
H42A H 0.950797 0.263974 1.194413 0.098 Uiso 0.420(10) 1 calc R U P A 1
C43 C 0.8813(11) 0.1828(5) 1.1536(11) 0.091(4) Uani 0.420(10) 1 d G U P A 1
H43A H 0.934149 0.160906 1.204974 0.110 Uiso 0.420(10) 1 calc R U P A 1
C44 C 0.7922(13) 0.1538(3) 1.0832(12) 0.080(4) Uani 0.420(10) 1 d G U P A 1
H44A H 0.785540 0.112460 1.087405 0.096 Uiso 0.420(10) 1 calc R U P A 1
C45 C 0.7131(12) 0.1865(5) 1.0064(11) 0.097(4) Uani 0.420(10) 1 d G U P A 1
H45A H 0.653578 0.167082 0.959274 0.117 Uiso 0.420(10) 1 calc R U P A 1
C46 C 0.7231(12) 0.2483(5) 1.0001(11) 0.076(3) Uani 0.420(10) 1 d G U P A 1
H46A H 0.670224 0.270150 0.948710 0.092 Uiso 0.420(10) 1 calc R U P A 1
C41A C 0.7789(9) 0.2768(3) 1.0318(9) 0.057(3) Uani 0.580(10) 1 d DG . P A 2
C42A C 0.8503(7) 0.2374(4) 1.1022(8) 0.082(3) Uani 0.580(10) 1 d G . P A 2
H42B H 0.915419 0.251098 1.148970 0.098 Uiso 0.580(10) 1 calc R U P A 2
C43A C 0.8243(8) 0.1774(4) 1.1027(8) 0.091(4) Uani 0.580(10) 1 d G . P A 2
H43B H 0.872071 0.150968 1.149849 0.110 Uiso 0.580(10) 1 calc R U P A 2
C44A C 0.7269(9) 0.1568(3) 1.0328(9) 0.080(4) Uani 0.580(10) 1 d G . P A 2
H44B H 0.709556 0.116699 1.033178 0.096 Uiso 0.580(10) 1 calc R U P A 2
C45A C 0.6555(8) 0.1963(4) 0.9624(8) 0.097(4) Uani 0.580(10) 1 d G . P A 2
H45B H 0.590390 0.182560 0.915625 0.117 Uiso 0.580(10) 1 calc R U P A 2
C46A C 0.6815(8) 0.2563(3) 0.9619(8) 0.076(3) Uani 0.580(10) 1 d G . P A 2
H46B H 0.633736 0.282690 0.914744 0.092 Uiso 0.580(10) 1 calc R U P A 2
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'
F F 0.0171 0.0103 '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
O1 Mn1 O2 177.10(18) . . ?
O1 Mn1 N1 90.42(19) . . ?
O2 Mn1 N1 86.72(19) . . ?
O1 Mn1 N2 87.51(19) . . ?
O2 Mn1 N2 93.0(2) . . ?
N1 Mn1 N2 108.1(2) . . ?
O1 Mn1 N3 92.9(2) . . ?
O2 Mn1 N3 90.0(2) . . ?
N1 Mn1 N3 167.2(2) . . ?
N2 Mn1 N3 84.4(2) . . ?
O1 Mn1 N4 86.9(2) . . ?
O2 Mn1 N4 93.4(2) . . ?
N1 Mn1 N4 87.6(2) . . ?
N2 Mn1 N4 163.3(2) . . ?
N3 Mn1 N4 80.2(3) . . ?
C1 O1 Mn1 125.3(4) . . ?
O1 C1 C6 123.8(6) . . ?
O1 C1 C2 119.4(6) . . ?
C6 C1 C2 116.7(6) . . ?
C8 O2 Mn1 124.2(4) . . ?
C10 C11 F2 119.7(9) . . ?
C10 C11 C12 121.3(8) . . ?
F2 C11 C12 119.0(10) . . ?
C7 N2 C15 117.2(6) . . ?
C7 N2 Mn1 123.5(5) . . ?
C15 N2 Mn1 118.6(4) . . ?
C24 C23 C28 114.3(7) . . ?
C24 C23 B1 123.5(7) . . ?
C28 C23 B1 122.1(7) . . ?
N3 C17 C16 112.8(6) . . ?
N3 C17 H17A 109.0 . . ?
C16 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C16 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C15 C16 C17 115.5(7) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 N3 C17 110.7(7) . . ?
C18 N3 Mn1 109.2(5) . . ?
C17 N3 Mn1 118.4(5) . . ?
C18 N3 H3 108(4) . . ?
C17 N3 H3 109(4) . . ?
Mn1 N3 H3 101(4) . . ?
C20 N4 C19 112.5(7) . . ?
C20 N4 Mn1 117.0(5) . . ?
C19 N4 Mn1 106.1(5) . . ?
C20 N4 H4 110(4) . . ?
C19 N4 H4 108(4) . . ?
Mn1 N4 H4 102(4) . . ?
C4 C3 C2 118.8(7) . . ?
C4 C3 H3A 120.6 . . ?
C2 C3 H3A 120.6 . . ?
C38 C37 C36 118.9(8) . . ?
C38 C37 H37A 120.5 . . ?
C36 C37 H37A 120.5 . . ?
C12 C13 C8 120.9(7) . . ?
C12 C13 C14 118.0(7) . . ?
C8 C13 C14 120.2(6) . . ?
C35 C36 C37 124.1(7) . . ?
C35 C36 H36A 118.0 . . ?
C37 C36 H36A 118.0 . . ?
C32 C31 C30 119.6(8) . . ?
C32 C31 H31A 120.2 . . ?
C30 C31 H31A 120.2 . . ?
C32 C33 C34 121.1(8) . . ?
C32 C33 H33A 119.4 . . ?
C34 C33 H33A 119.4 . . ?
C14 N1 C22 117.8(6) . . ?
C14 N1 Mn1 121.8(5) . . ?
C22 N1 Mn1 120.3(4) . . ?
C26 C27 C28 120.2(9) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
C30 C29 C34 114.1(6) . . ?
C30 C29 B1 123.3(6) . . ?
C34 C29 B1 122.6(6) . . ?
C5 C6 C1 121.0(6) . . ?
C5 C6 C7 117.3(6) . . ?
C1 C6 C7 121.4(6) . . ?
C27 C26 C25 119.7(9) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C20 C21 C22 118.2(6) . . ?
C20 C21 H21A 107.8 . . ?
C22 C21 H21A 107.8 . . ?
C20 C21 H21B 107.8 . . ?
C22 C21 H21B 107.8 . . ?
H21A C21 H21B 107.1 . . ?
C4 C5 C6 118.1(7) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
C33 C32 C31 118.9(8) . . ?
C33 C32 H32A 120.6 . . ?
C31 C32 H32A 120.6 . . ?
N2 C7 C6 124.6(6) . . ?
N2 C7 H7A 117.7 . . ?
C6 C7 H7A 117.7 . . ?
C36 C35 C40 114.3(6) . . ?
C36 C35 B1 121.7(6) . . ?
C40 C35 B1 123.7(7) . . ?
N1 C14 C13 124.3(7) . . ?
N1 C14 H14A 117.8 . . ?
C13 C14 H14A 117.8 . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C31 C30 C29 124.1(7) . . ?
C31 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?
C3 C2 C1 122.2(7) . . ?
C3 C2 Br1 119.2(6) . . ?
C1 C2 Br1 118.5(6) . . ?
C23 C24 C25 124.1(8) . . ?
C23 C24 H24A 118.0 . . ?
C25 C24 H24A 118.0 . . ?
C23 C28 C27 123.3(8) . . ?
C23 C28 H28A 118.4 . . ?
C27 C28 H28A 118.4 . . ?
O2 C8 C9 119.1(7) . . ?
O2 C8 C13 123.9(6) . . ?
C9 C8 C13 117.1(7) . . ?
C38 C39 C40 120.8(8) . . ?
C38 C39 H39A 119.6 . . ?
C40 C39 H39A 119.6 . . ?
C10 C9 C8 120.6(7) . . ?
C10 C9 Br2 120.7(7) . . ?
C8 C9 Br2 118.6(6) . . ?
N4 C20 C21 113.5(6) . . ?
N4 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.7 . . ?
C3 C4 F1 117.9(8) . . ?
C3 C4 C5 123.1(7) . . ?
F1 C4 C5 119.0(8) . . ?
C35 C40 C39 122.7(7) . . ?
C35 C40 H40A 118.6 . . ?
C39 C40 H40A 118.6 . . ?
N4 C19 C18 111.2(7) . . ?
N4 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
N4 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C26 C25 C24 118.6(9) . . ?
C26 C25 H25A 120.7 . . ?
C24 C25 H25A 120.7 . . ?
N2 C15 C16 110.1(6) . . ?
N2 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C33 C34 C29 122.2(7) . . ?
C33 C34 H34A 118.9 . . ?
C29 C34 H34A 118.9 . . ?
C39 C38 C37 119.1(8) . . ?
C39 C38 H38A 120.4 . . ?
C37 C38 H38A 120.4 . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
N3 C18 C19 109.4(7) . . ?
N3 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N3 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
N1 C22 C21 109.3(6) . . ?
N1 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
N1 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C41 B1 C35 117.8(7) . . ?
C41 B1 C29 111.7(9) . . ?
C35 B1 C29 110.2(5) . . ?
C41 B1 C23 100.9(7) . . ?
C35 B1 C23 106.7(5) . . ?
C29 B1 C23 108.6(5) . . ?
C35 B1 C41A 102.1(6) . . ?
C29 B1 C41A 111.0(7) . . ?
C23 B1 C41A 117.9(7) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 126.2(9) . . ?
C46 C41 B1 112.9(9) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C42A C41A C46A 120.0 . . ?
C42A C41A B1 115.4(6) . . ?
C46A C41A B1 124.6(6) . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C41A C42A H42B 120.0 . . ?
C44A C43A C42A 120.0 . . ?
C44A C43A H43B 120.0 . . ?
C42A C43A H43B 120.0 . . ?
C43A C44A C45A 120.0 . . ?
C43A C44A H44B 120.0 . . ?
C45A C44A H44B 120.0 . . ?
C46A C45A C44A 120.0 . . ?
C46A C45A H45B 120.0 . . ?
C44A C45A H45B 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A H46B 120.0 . . ?
C41A C46A H46B 120.0 . . ?
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 C2 1.870(6) . ?
Br2 C9 1.872(7) . ?
Mn1 O1 1.865(4) . ?
Mn1 O2 1.869(4) . ?
Mn1 N1 2.073(5) . ?
Mn1 N2 2.093(5) . ?
Mn1 N3 2.187(6) . ?
Mn1 N4 2.192(6) . ?
F1 C4 1.366(7) . ?
F2 C11 1.348(8) . ?
O1 C1 1.325(7) . ?
C1 C6 1.405(8) . ?
C1 C2 1.407(8) . ?
O2 C8 1.331(7) . ?
C11 C10 1.351(10) . ?
C11 C12 1.359(10) . ?
N2 C7 1.275(7) . ?
N2 C15 1.469(7) . ?
C23 C24 1.364(9) . ?
C23 C28 1.382(8) . ?
C23 B1 1.676(9) . ?
C17 N3 1.489(9) . ?
C17 C16 1.522(10) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C15 1.512(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N3 C18 1.445(9) . ?
N3 H3 0.82(4) . ?
N4 C20 1.470(8) . ?
N4 C19 1.483(8) . ?
N4 H4 0.91(6) . ?
C3 C4 1.350(9) . ?
C3 C2 1.366(8) . ?
C3 H3A 0.9300 . ?
C37 C38 1.379(9) . ?
C37 C36 1.399(8) . ?
C37 H37A 0.9300 . ?
C13 C12 1.394(8) . ?
C13 C8 1.406(8) . ?
C13 C14 1.454(8) . ?
C36 C35 1.384(8) . ?
C36 H36A 0.9300 . ?
C31 C32 1.370(9) . ?
C31 C30 1.383(8) . ?
C31 H31A 0.9300 . ?
C33 C32 1.348(9) . ?
C33 C34 1.395(8) . ?
C33 H33A 0.9300 . ?
N1 C14 1.288(7) . ?
N1 C22 1.471(7) . ?
C27 C26 1.349(10) . ?
C27 C28 1.390(10) . ?
C27 H27A 0.9300 . ?
C29 C30 1.384(8) . ?
C29 C34 1.396(8) . ?
C29 B1 1.653(9) . ?
C6 C5 1.396(8) . ?
C6 C7 1.447(8) . ?
C26 C25 1.364(10) . ?
C26 H26A 0.9300 . ?
C21 C20 1.520(9) . ?
C21 C22 1.520(9) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C5 C4 1.370(9) . ?
C5 H5A 0.9300 . ?
C32 H32A 0.9300 . ?
C7 H7A 0.9300 . ?
C35 C40 1.386(8) . ?
C35 B1 1.635(9) . ?
C14 H14A 0.9300 . ?
C12 H12A 0.9300 . ?
C30 H30A 0.9300 . ?
C24 C25 1.408(9) . ?
C24 H24A 0.9300 . ?
C28 H28A 0.9300 . ?
C8 C9 1.404(8) . ?
C39 C38 1.353(10) . ?
C39 C40 1.399(9) . ?
C39 H39A 0.9300 . ?
C9 C10 1.378(9) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C40 H40A 0.9300 . ?
C19 C18 1.488(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C25 H25A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C34 H34A 0.9300 . ?
C38 H38A 0.9300 . ?
C10 H10A 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
B1 C41 1.644(5) . ?
B1 C41A 1.662(5) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42B 0.9300 . ?
C43A C44A 1.3900 . ?
C43A H43B 0.9300 . ?
C44A C45A 1.3900 . ?
C44A H44B 0.9300 . ?
C45A C46A 1.3900 . ?
C45A H45B 0.9300 . ?
C46A H46B 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
N1 Mn1 O1 C1 67.7(5) . . . . ?
N2 Mn1 O1 C1 -40.5(5) . . . . ?
N3 Mn1 O1 C1 -124.7(5) . . . . ?
N4 Mn1 O1 C1 155.3(5) . . . . ?
Mn1 O1 C1 C6 34.9(8) . . . . ?
Mn1 O1 C1 C2 -149.5(4) . . . . ?
N1 Mn1 O2 C8 -44.5(5) . . . . ?
N2 Mn1 O2 C8 63.4(5) . . . . ?
N3 Mn1 O2 C8 147.9(5) . . . . ?
N4 Mn1 O2 C8 -132.0(5) . . . . ?
N3 C17 C16 C15 63.3(8) . . . . ?
C16 C17 N3 C18 175.4(6) . . . . ?
C16 C17 N3 Mn1 -57.4(7) . . . . ?
C38 C37 C36 C35 0.0(12) . . . . ?
O1 C1 C6 C5 174.9(5) . . . . ?
C2 C1 C6 C5 -0.7(9) . . . . ?
O1 C1 C6 C7 1.1(9) . . . . ?
C2 C1 C6 C7 -174.6(5) . . . . ?
C28 C27 C26 C25 0.0(14) . . . . ?
C1 C6 C5 C4 -0.2(9) . . . . ?
C7 C6 C5 C4 173.9(6) . . . . ?
C34 C33 C32 C31 0.9(11) . . . . ?
C30 C31 C32 C33 -0.7(11) . . . . ?
C15 N2 C7 C6 167.2(6) . . . . ?
Mn1 N2 C7 C6 -3.4(9) . . . . ?
C5 C6 C7 N2 170.0(6) . . . . ?
C1 C6 C7 N2 -15.9(9) . . . . ?
C37 C36 C35 C40 -2.3(10) . . . . ?
C37 C36 C35 B1 -176.2(6) . . . . ?
C22 N1 C14 C13 165.0(6) . . . . ?
Mn1 N1 C14 C13 -12.1(8) . . . . ?
C12 C13 C14 N1 172.6(6) . . . . ?
C8 C13 C14 N1 -18.3(10) . . . . ?
C10 C11 C12 C13 -2.3(13) . . . . ?
F2 C11 C12 C13 -179.7(7) . . . . ?
C8 C13 C12 C11 1.0(11) . . . . ?
C14 C13 C12 C11 170.0(7) . . . . ?
C32 C31 C30 C29 -0.2(11) . . . . ?
C34 C29 C30 C31 0.9(10) . . . . ?
B1 C29 C30 C31 -178.3(6) . . . . ?
C4 C3 C2 C1 -0.4(10) . . . . ?
C4 C3 C2 Br1 -178.0(5) . . . . ?
O1 C1 C2 C3 -174.8(6) . . . . ?
C6 C1 C2 C3 1.0(9) . . . . ?
O1 C1 C2 Br1 2.9(7) . . . . ?
C6 C1 C2 Br1 178.7(4) . . . . ?
C28 C23 C24 C25 0.2(11) . . . . ?
B1 C23 C24 C25 177.0(7) . . . . ?
C24 C23 C28 C27 -0.5(11) . . . . ?
B1 C23 C28 C27 -177.4(7) . . . . ?
C26 C27 C28 C23 0.4(14) . . . . ?
Mn1 O2 C8 C9 -151.1(5) . . . . ?
Mn1 O2 C8 C13 29.9(8) . . . . ?
C12 C13 C8 O2 179.7(6) . . . . ?
C14 C13 C8 O2 10.9(10) . . . . ?
C12 C13 C8 C9 0.6(9) . . . . ?
C14 C13 C8 C9 -168.1(6) . . . . ?
O2 C8 C9 C10 179.9(6) . . . . ?
C13 C8 C9 C10 -1.0(10) . . . . ?
O2 C8 C9 Br2 -3.0(8) . . . . ?
C13 C8 C9 Br2 176.1(5) . . . . ?
C19 N4 C20 C21 -178.1(6) . . . . ?
Mn1 N4 C20 C21 -54.9(7) . . . . ?
C22 C21 C20 N4 65.1(9) . . . . ?
C2 C3 C4 F1 -178.6(6) . . . . ?
C2 C3 C4 C5 -0.7(12) . . . . ?
C6 C5 C4 C3 1.0(11) . . . . ?
C6 C5 C4 F1 178.9(6) . . . . ?
C36 C35 C40 C39 3.2(10) . . . . ?
B1 C35 C40 C39 177.0(6) . . . . ?
C38 C39 C40 C35 -2.0(13) . . . . ?
C20 N4 C19 C18 171.2(6) . . . . ?
Mn1 N4 C19 C18 42.1(7) . . . . ?
C27 C26 C25 C24 -0.3(14) . . . . ?
C23 C24 C25 C26 0.2(13) . . . . ?
C7 N2 C15 C16 -101.7(7) . . . . ?
Mn1 N2 C15 C16 69.4(6) . . . . ?
C17 C16 C15 N2 -68.0(8) . . . . ?
C32 C33 C34 C29 -0.1(10) . . . . ?
C30 C29 C34 C33 -0.7(9) . . . . ?
B1 C29 C34 C33 178.5(6) . . . . ?
C40 C39 C38 C37 -0.5(14) . . . . ?
C36 C37 C38 C39 1.4(13) . . . . ?
F2 C11 C10 C9 179.3(7) . . . . ?
C12 C11 C10 C9 2.0(15) . . . . ?
C8 C9 C10 C11 -0.2(13) . . . . ?
Br2 C9 C10 C11 -177.3(7) . . . . ?
C17 N3 C18 C19 171.3(6) . . . . ?
Mn1 N3 C18 C19 39.2(7) . . . . ?
N4 C19 C18 N3 -56.2(8) . . . . ?
C14 N1 C22 C21 -114.2(6) . . . . ?
Mn1 N1 C22 C21 62.9(6) . . . . ?
C20 C21 C22 N1 -66.3(8) . . . . ?
C36 C35 B1 C41 71.7(11) . . . . ?
C40 C35 B1 C41 -101.7(10) . . . . ?
C36 C35 B1 C29 -158.5(6) . . . . ?
C40 C35 B1 C29 28.2(8) . . . . ?
C36 C35 B1 C23 -40.7(7) . . . . ?
C40 C35 B1 C23 145.9(6) . . . . ?
C36 C35 B1 C41A 83.6(8) . . . . ?
C40 C35 B1 C41A -89.8(8) . . . . ?
C30 C29 B1 C41 174.9(8) . . . . ?
C34 C29 B1 C41 -4.2(10) . . . . ?
C30 C29 B1 C35 41.9(8) . . . . ?
C34 C29 B1 C35 -137.3(6) . . . . ?
C30 C29 B1 C23 -74.6(8) . . . . ?
C34 C29 B1 C23 106.2(6) . . . . ?
C30 C29 B1 C41A 154.2(7) . . . . ?
C34 C29 B1 C41A -24.9(9) . . . . ?
C24 C23 B1 C41 154.0(9) . . . . ?
C28 C23 B1 C41 -29.4(10) . . . . ?
C24 C23 B1 C35 -82.4(8) . . . . ?
C28 C23 B1 C35 94.2(7) . . . . ?
C24 C23 B1 C29 36.4(8) . . . . ?
C28 C23 B1 C29 -147.0(6) . . . . ?
C24 C23 B1 C41A 163.6(8) . . . . ?
C28 C23 B1 C41A -19.8(10) . . . . ?
C35 B1 C41 C42 -162.1(9) . . . . ?
C29 B1 C41 C42 68.8(12) . . . . ?
C23 B1 C41 C42 -46.4(12) . . . . ?
C35 B1 C41 C46 28.6(12) . . . . ?
C29 B1 C41 C46 -100.6(9) . . . . ?
C23 B1 C41 C46 144.2(8) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 -168.7(15) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
B1 C41 C46 C45 170.1(14) . . . . ?
C35 B1 C41A C42A -164.5(6) . . . . ?
C29 B1 C41A C42A 78.0(8) . . . . ?
C23 B1 C41A C42A -48.1(9) . . . . ?
C35 B1 C41A C46A 14.7(10) . . . . ?
C29 B1 C41A C46A -102.8(8) . . . . ?
C23 B1 C41A C46A 131.2(7) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
B1 C41A C42A C43A 179.3(10) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
B1 C41A C46A C45A -179.2(11) . . . . ?
