#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720326.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_7720326
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                 118.807(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7203(8)
_cell_length_b                   22.2056(10)
_cell_length_c                   14.9807(8)
_cell_measurement_reflns_used    4550
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      22.6890
_cell_measurement_theta_min      3.1390
_cell_volume                     4290.8(5)
_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      300(2)
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0758
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14208
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.000
_diffrn_reflns_theta_max         23.000
_diffrn_reflns_theta_min         2.871
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.221
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86612
_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    1.468
_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         0.500
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         5974
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0545
_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)+(0.0275P)²+3.1049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0975
_refine_ls_wR_factor_ref         0.1192
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3668
_reflns_number_total             5974
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           1_300
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720326
_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   0.555
_shelx_estimated_absorpt_t_max   0.808
_oxdiff_exptl_absorpt_empirical_full_min 0.888
_oxdiff_exptl_absorpt_empirical_full_max 1.215
_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 0.75745(6) 0.25257(3) 0.34764(5) 0.0977(3) Uani 1 1 d . . . . .
Br2 Br 0.97106(6) 0.11704(4) 1.01217(5) 0.1000(3) Uani 1 1 d . . . . .
Mn1 Mn 0.85738(6) 0.17348(4) 0.67089(6) 0.0493(3) Uani 1 1 d . . . . .
F1 F 0.7353(3) 0.03477(18) 0.2230(3) 0.0977(13) Uani 1 1 d . . . . .
F2 F 1.2728(3) 0.0106(2) 0.9927(3) 0.1363(18) Uani 1 1 d . . . . .
O1 O 0.7814(3) 0.18528(16) 0.5307(2) 0.0514(10) Uani 1 1 d . . . . .
C1 C 0.7760(4) 0.1464(3) 0.4604(4) 0.0471(15) Uani 1 1 d . . . . .
O2 O 0.9394(3) 0.16135(17) 0.8114(2) 0.0549(11) Uani 1 1 d . . . . .
C11 C 1.1903(6) 0.0478(3) 0.9452(6) 0.083(2) Uani 1 1 d . . . . .
N2 N 0.8092(3) 0.0834(2) 0.6443(3) 0.0534(13) Uani 1 1 d . . . . .
C23 C 0.8750(4) 0.3800(3) 1.1529(4) 0.0553(16) Uani 1 1 d . . . . .
C17 C 0.7025(5) 0.1433(3) 0.7560(5) 0.077(2) Uani 1 1 d . . . . .
H17A H 0.639000 0.154224 0.756543 0.092 Uiso 1 1 calc R U . . .
H17B H 0.758846 0.146000 0.825387 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6938(5) 0.0786(4) 0.7192(5) 0.085(2) Uani 1 1 d . . . . .
H16A H 0.676128 0.053255 0.761356 0.101 Uiso 1 1 calc R U . . .
H16B H 0.636770 0.076297 0.650117 0.101 Uiso 1 1 calc R U . . .
N3 N 0.7213(4) 0.1869(3) 0.6920(4) 0.0636(17) Uani 1 1 d . . . . .
N4 N 0.8615(4) 0.2716(2) 0.6854(4) 0.0671(16) Uani 1 1 d . . . . .
C3 C 0.7486(4) 0.1324(3) 0.2885(5) 0.0654(18) Uani 1 1 d . . . . .
H3A H 0.739978 0.148457 0.227628 0.078 Uiso 1 1 calc R U . . .
C37 C 0.5496(5) 0.4301(3) 0.9543(6) 0.081(2) Uani 1 1 d . . . . .
H37A H 0.510917 0.441625 0.985516 0.097 Uiso 1 1 calc R U . . .
C13 C 1.0840(4) 0.1125(3) 0.8081(4) 0.0536(16) Uani 1 1 d . . . . .
C36 C 0.6462(5) 0.4016(3) 1.0105(4) 0.0587(17) Uani 1 1 d . . . . .
H36A H 0.669652 0.394201 1.079318 0.070 Uiso 1 1 calc R U . . .
C31 C 0.9677(5) 0.4156(3) 0.9021(5) 0.073(2) Uani 1 1 d . . . . .
H31A H 0.972361 0.452940 0.876405 0.087 Uiso 1 1 calc R U . . .
C33 C 1.0137(4) 0.3128(4) 0.9324(4) 0.0641(19) Uani 1 1 d . . . . .
H33A H 1.049948 0.279729 0.927657 0.077 Uiso 1 1 calc R U . . .
N1 N 0.9941(4) 0.1796(2) 0.6644(3) 0.0549(13) Uani 1 1 d . . . . .
C27 C 0.9039(6) 0.3855(4) 1.3277(6) 0.097(3) Uani 1 1 d . . . . .
H27A H 0.892500 0.369071 1.378508 0.116 Uiso 1 1 calc R U . . .
C29 C 0.8942(4) 0.3546(3) 0.9870(4) 0.0539(16) Uani 1 1 d . . . . .
C6 C 0.7780(4) 0.0835(3) 0.4714(4) 0.0472(14) Uani 1 1 d . . . . .
C26 C 0.9624(6) 0.4364(4) 1.3463(6) 0.095(2) Uani 1 1 d . . . . .
H26A H 0.991535 0.454518 1.410139 0.113 Uiso 1 1 calc R U . . .
C21 C 0.9954(5) 0.2872(3) 0.6303(5) 0.080(2) Uani 1 1 d . . . . .
H21A H 1.047174 0.291663 0.701279 0.095 Uiso 1 1 calc R U . . .
H21B H 1.012999 0.315491 0.591551 0.095 Uiso 1 1 calc R U . . .
C5 C 0.7633(4) 0.0463(3) 0.3900(5) 0.0589(16) Uani 1 1 d . . . . .
H5A H 0.763642 0.004649 0.396650 0.071 Uiso 1 1 calc R U . . .
C32 C 1.0218(5) 0.3677(4) 0.8947(5) 0.074(2) Uani 1 1 d . . . . .
H32A H 1.063676 0.372149 0.864355 0.089 Uiso 1 1 calc R U . . .
C7 C 0.7834(4) 0.0564(3) 0.5602(4) 0.0538(16) Uani 1 1 d . . . . .
H7A H 0.766655 0.015784 0.556478 0.065 Uiso 1 1 calc R U . . .
C35 C 0.7085(4) 0.3838(2) 0.9690(4) 0.0493(15) Uani 1 1 d . . . . .
C14 C 1.0733(5) 0.1471(3) 0.7218(4) 0.0574(16) Uani 1 1 d . . . . .
H14A H 1.127564 0.145766 0.706668 0.069 Uiso 1 1 calc R U . . .
C12 C 1.1698(5) 0.0740(3) 0.8559(5) 0.074(2) Uani 1 1 d . . . . .
H12A H 1.211861 0.066611 0.826667 0.089 Uiso 1 1 calc R U . . .
C30 C 0.9064(4) 0.4089(3) 0.9473(4) 0.0655(18) Uani 1 1 d . . . . .
H30A H 0.870993 0.442453 0.951626 0.079 Uiso 1 1 calc R U . . .
C2 C 0.7617(4) 0.1691(3) 0.3671(4) 0.0559(16) Uani 1 1 d . . . . .
C24 C 0.9337(5) 0.4321(3) 1.1767(5) 0.075(2) Uani 1 1 d . . . . .
H24A H 0.944519 0.449477 1.126033 0.090 Uiso 1 1 calc R U . . .
C28 C 0.8615(5) 0.3584(3) 1.2324(5) 0.078(2) Uani 1 1 d . . . . .
H28A H 0.821805 0.323835 1.221459 0.094 Uiso 1 1 calc R U . . .
C8 C 1.0205(5) 0.1249(3) 0.8529(4) 0.0519(16) Uani 1 1 d . . . . .
C39 C 0.5700(6) 0.4230(4) 0.8081(5) 0.087(2) Uani 1 1 d . . . . .
H39A H 0.545534 0.430241 0.739113 0.104 Uiso 1 1 calc R U . . .
C9 C 1.0485(5) 0.0977(3) 0.9471(4) 0.0651(18) Uani 1 1 d . . . . .
C20 C 0.8914(5) 0.3058(3) 0.6196(5) 0.080(2) Uani 1 1 d . . . . .
H20A H 0.893844 0.348287 0.635687 0.096 Uiso 1 1 calc R U . . .
H20B H 0.838431 0.300462 0.549189 0.096 Uiso 1 1 calc R U . . .
C4 C 0.7485(5) 0.0714(4) 0.3015(5) 0.0685(19) Uani 1 1 d . . . . .
C40 C 0.6653(5) 0.3940(3) 0.8654(5) 0.0691(19) Uani 1 1 d . . . . .
H40A H 0.701339 0.381015 0.832201 0.083 Uiso 1 1 calc R U . . .
C19 C 0.7585(5) 0.2907(3) 0.6711(5) 0.083(2) Uani 1 1 d . . . . .
H19A H 0.708537 0.291048 0.599001 0.099 Uiso 1 1 calc R U . . .
H19B H 0.763187 0.331119 0.697380 0.099 Uiso 1 1 calc R U . . .
C25 C 0.9777(5) 0.4604(4) 1.2714(6) 0.088(2) Uani 1 1 d . . . . .
H25A H 1.017104 0.495131 1.283128 0.105 Uiso 1 1 calc R U . . .
C15 C 0.7894(5) 0.0526(3) 0.7201(4) 0.0670(18) Uani 1 1 d . . . . .
H15A H 0.848735 0.057476 0.787349 0.080 Uiso 1 1 calc R U . . .
H15B H 0.779445 0.009906 0.704900 0.080 Uiso 1 1 calc R U . . .
C34 C 0.9512(4) 0.3068(3) 0.9779(4) 0.0560(16) Uani 1 1 d . . . . .
H34A H 0.946959 0.269324 1.003404 0.067 Uiso 1 1 calc R U . . .
C38 C 0.5134(5) 0.4405(4) 0.8524(6) 0.095(3) Uani 1 1 d . . . . .
H38A H 0.450006 0.459607 0.813980 0.114 Uiso 1 1 calc R U . . .
C10 C 1.1329(6) 0.0589(3) 0.9926(5) 0.085(2) Uani 1 1 d . . . . .
H10A H 1.150011 0.040821 1.054676 0.102 Uiso 1 1 calc R U . . .
C18 C 0.7231(5) 0.2484(3) 0.7254(5) 0.083(2) Uani 1 1 d . . . . .
H18A H 0.769366 0.251181 0.798155 0.100 Uiso 1 1 calc R U . . .
H18B H 0.654149 0.259812 0.712347 0.100 Uiso 1 1 calc R U . . .
C22 C 1.0048(5) 0.2237(3) 0.5966(4) 0.0676(18) Uani 1 1 d . . . . .
H22A H 0.951134 0.217091 0.526894 0.081 Uiso 1 1 calc R U . . .
H22B H 1.071639 0.218863 0.599442 0.081 Uiso 1 1 calc R U . . .
B1 B 0.8176(5) 0.3478(2) 1.0389(5) 0.0566(19) Uani 1 1 d D . . . .
H4 H 0.908(4) 0.278(3) 0.753(4) 0.08(2) Uiso 1 1 d . . . . .
H3 H 0.678(4) 0.185(2) 0.635(4) 0.045(19) Uiso 1 1 d . . . . .
C41 C 0.8106(13) 0.2769(3) 1.0671(12) 0.048(2) Uani 0.394(10) 1 d DG U P A 1
C42 C 0.8898(11) 0.2444(5) 1.1451(11) 0.070(3) Uani 0.394(10) 1 d G U P A 1
H42A H 0.949469 0.263978 1.192486 0.084 Uiso 0.394(10) 1 calc R U P A 1
C43 C 0.8797(11) 0.1826(5) 1.1522(11) 0.078(3) Uani 0.394(10) 1 d G U P A 1
H43A H 0.932634 0.160823 1.204345 0.094 Uiso 0.394(10) 1 calc R U P A 1
C44 C 0.7904(14) 0.1533(3) 1.0813(12) 0.074(3) Uani 0.394(10) 1 d G U P A 1
H44A H 0.783668 0.111937 1.086051 0.089 Uiso 0.394(10) 1 calc R U P A 1
C45 C 0.7113(12) 0.1858(5) 1.0033(11) 0.081(3) Uani 0.394(10) 1 d G U P A 1
H45A H 0.651536 0.166207 0.955896 0.097 Uiso 0.394(10) 1 calc R U P A 1
C46 C 0.7213(12) 0.2476(5) 0.9962(11) 0.062(3) Uani 0.394(10) 1 d G U P A 1
H46A H 0.668368 0.269362 0.944035 0.075 Uiso 0.394(10) 1 calc R U P A 1
C41A C 0.7794(7) 0.2765(2) 1.0325(8) 0.048(2) Uani 0.606(10) 1 d DG . P A 2
C42A C 0.8512(6) 0.2372(3) 1.1038(7) 0.070(3) Uani 0.606(10) 1 d G . P A 2
H42B H 0.916350 0.251217 1.151352 0.084 Uiso 0.606(10) 1 calc R U P A 2
C43A C 0.8257(8) 0.1770(3) 1.1042(7) 0.078(3) Uani 0.606(10) 1 d G . P A 2
H43B H 0.873778 0.150677 1.151944 0.094 Uiso 0.606(10) 1 calc R U P A 2
C44A C 0.7284(8) 0.1560(2) 1.0332(8) 0.074(3) Uani 0.606(10) 1 d G . P A 2
H44B H 0.711324 0.115696 1.033442 0.089 Uiso 0.606(10) 1 calc R U P A 2
C45A C 0.6566(7) 0.1953(3) 0.9618(7) 0.081(3) Uani 0.606(10) 1 d G . P A 2
H45B H 0.591440 0.181254 0.914346 0.097 Uiso 0.606(10) 1 calc R U P A 2
C46A C 0.6821(7) 0.2555(3) 0.9615(8) 0.062(3) Uani 0.606(10) 1 d G . P A 2
H46B H 0.634010 0.281793 0.913752 0.075 Uiso 0.606(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 177.37(16) . . ?
O1 Mn1 N1 90.41(17) . . ?
O2 Mn1 N1 86.99(17) . . ?
O1 Mn1 N2 87.45(17) . . ?
O2 Mn1 N2 92.99(17) . . ?
N1 Mn1 N2 107.57(19) . . ?
O1 Mn1 N4 86.83(19) . . ?
O2 Mn1 N4 93.42(19) . . ?
N1 Mn1 N4 87.6(2) . . ?
N2 Mn1 N4 163.8(2) . . ?
O1 Mn1 N3 92.83(19) . . ?
O2 Mn1 N3 89.79(19) . . ?
N1 Mn1 N3 167.4(2) . . ?
N2 Mn1 N3 84.7(2) . . ?
N4 Mn1 N3 80.5(2) . . ?
C1 O1 Mn1 125.0(3) . . ?
O1 C1 C2 118.5(5) . . ?
O1 C1 C6 124.2(5) . . ?
C2 C1 C6 117.2(5) . . ?
C8 O2 Mn1 124.2(3) . . ?
C12 C11 F2 120.0(8) . . ?
C12 C11 C10 122.5(7) . . ?
F2 C11 C10 117.5(7) . . ?
C7 N2 C15 118.0(5) . . ?
C7 N2 Mn1 123.2(4) . . ?
C15 N2 Mn1 118.1(4) . . ?
C24 C23 C28 113.5(6) . . ?
C24 C23 B1 124.8(5) . . ?
C28 C23 B1 121.5(6) . . ?
N3 C17 C16 113.1(5) . . ?
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 116.1(6) . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C18 N3 C17 111.8(6) . . ?
C18 N3 Mn1 108.1(4) . . ?
C17 N3 Mn1 118.3(4) . . ?
C18 N3 H3 108(4) . . ?
C17 N3 H3 111(4) . . ?
Mn1 N3 H3 98(4) . . ?
C20 N4 C19 111.7(6) . . ?
C20 N4 Mn1 116.8(4) . . ?
C19 N4 Mn1 106.9(4) . . ?
C20 N4 H4 111(4) . . ?
C19 N4 H4 107(4) . . ?
Mn1 N4 H4 103(4) . . ?
C4 C3 C2 118.6(6) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C38 C37 C36 118.7(7) . . ?
C38 C37 H37A 120.6 . . ?
C36 C37 H37A 120.6 . . ?
C12 C13 C8 121.0(6) . . ?
C12 C13 C14 117.6(6) . . ?
C8 C13 C14 120.5(5) . . ?
C35 C36 C37 123.7(6) . . ?
C35 C36 H36A 118.2 . . ?
C37 C36 H36A 118.2 . . ?
C32 C31 C30 120.2(7) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C32 C33 C34 119.8(6) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C14 N1 C22 118.1(5) . . ?
C14 N1 Mn1 121.5(4) . . ?
C22 N1 Mn1 120.4(4) . . ?
C26 C27 C28 119.7(7) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C30 C29 C34 114.1(5) . . ?
C30 C29 B1 122.4(5) . . ?
C34 C29 B1 123.5(5) . . ?
C5 C6 C1 120.0(5) . . ?
C5 C6 C7 118.6(6) . . ?
C1 C6 C7 121.1(5) . . ?
C25 C26 C27 119.7(8) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C20 C21 C22 117.6(6) . . ?
C20 C21 H21A 107.9 . . ?
C22 C21 H21A 107.9 . . ?
C20 C21 H21B 107.9 . . ?
C22 C21 H21B 107.9 . . ?
H21A C21 H21B 107.2 . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
N2 C7 C6 125.4(6) . . ?
N2 C7 H7A 117.3 . . ?
C6 C7 H7A 117.3 . . ?
C40 C35 C36 114.2(5) . . ?
C40 C35 B1 125.1(5) . . ?
C36 C35 B1 120.4(5) . . ?
N1 C14 C13 124.7(6) . . ?
N1 C14 H14A 117.7 . . ?
C13 C14 H14A 117.7 . . ?
C11 C12 C13 119.0(7) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C31 C30 C29 123.8(6) . . ?
C31 C30 H30A 118.1 . . ?
C29 C30 H30A 118.1 . . ?
C3 C2 C1 122.3(6) . . ?
C3 C2 Br1 118.5(5) . . ?
C1 C2 Br1 119.2(5) . . ?
C23 C24 C25 124.3(7) . . ?
C23 C24 H24A 117.8 . . ?
C25 C24 H24A 117.8 . . ?
C23 C28 C27 123.6(7) . . ?
C23 C28 H28A 118.2 . . ?
C27 C28 H28A 118.2 . . ?
O2 C8 C9 119.8(6) . . ?
O2 C8 C13 123.3(5) . . ?
C9 C8 C13 116.9(6) . . ?
C38 C39 C40 120.4(7) . . ?
C38 C39 H39A 119.8 . . ?
C40 C39 H39A 119.8 . . ?
C10 C9 C8 121.3(6) . . ?
C10 C9 Br2 120.8(5) . . ?
C8 C9 Br2 117.9(5) . . ?
N4 C20 C21 113.7(6) . . ?
N4 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 F1 119.1(7) . . ?
C3 C4 F1 118.5(6) . . ?
C35 C40 C39 123.1(6) . . ?
C35 C40 H40A 118.5 . . ?
C39 C40 H40A 118.5 . . ?
N4 C19 C18 110.0(6) . . ?
N4 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
N4 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
C26 C25 C24 119.1(8) . . ?
C26 C25 H25A 120.5 . . ?
C24 C25 H25A 120.5 . . ?
N2 C15 C16 110.2(5) . . ?
N2 C15 H15A 109.6 . . ?
C16 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C16 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
C33 C34 C29 123.0(6) . . ?
C33 C34 H34A 118.5 . . ?
C29 C34 H34A 118.5 . . ?
C39 C38 C37 119.9(7) . . ?
C39 C38 H38A 120.1 . . ?
C37 C38 H38A 120.1 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
N3 C18 C19 111.0(6) . . ?
N3 C18 H18A 109.4 . . ?
C19 C18 H18A 109.4 . . ?
N3 C18 H18B 109.4 . . ?
C19 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
N1 C22 C21 109.3(5) . . ?
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 C23 102.3(7) . . ?
C35 B1 C23 107.7(4) . . ?
C41 B1 C29 110.4(9) . . ?
C35 B1 C29 109.5(4) . . ?
C23 B1 C29 108.6(4) . . ?
C35 B1 C41A 103.1(5) . . ?
C23 B1 C41A 117.3(6) . . ?
C29 B1 C41A 110.2(6) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 125.6(9) . . ?
C46 C41 B1 113.9(8) . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 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 116.2(5) . . ?
C46A C41A B1 123.8(5) . . ?
C43A C42A C41A 120.0 . . ?
C43A C42A H42B 120.0 . . ?
C41A C42A H42B 120.0 . . ?
C42A C43A C44A 120.0 . . ?
C42A C43A H43B 120.0 . . ?
C44A C43A H43B 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44B 120.0 . . ?
C43A 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 1.873(6) . ?
Br2 C9 1.872(6) . ?
Mn1 O1 1.862(3) . ?
Mn1 O2 1.875(3) . ?
Mn1 N1 2.066(5) . ?
Mn1 N2 2.096(5) . ?
Mn1 N4 2.188(5) . ?
Mn1 N3 2.193(5) . ?
F1 C4 1.365(7) . ?
F2 C11 1.352(7) . ?
O1 C1 1.334(6) . ?
C1 C2 1.403(7) . ?
C1 C6 1.405(7) . ?
O2 C8 1.322(6) . ?
C11 C12 1.353(9) . ?
C11 C10 1.363(9) . ?
N2 C7 1.276(6) . ?
N2 C15 1.470(6) . ?
C23 C24 1.384(8) . ?
C23 C28 1.385(8) . ?
C23 B1 1.658(9) . ?
C17 N3 1.478(8) . ?
C17 C16 1.524(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C16 C15 1.514(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
N3 C18 1.451(8) . ?
N3 H3 0.78(4) . ?
N4 C20 1.470(8) . ?
N4 C19 1.488(7) . ?
N4 H4 0.92(5) . ?
C3 C4 1.367(8) . ?
C3 C2 1.368(8) . ?
C3 H3A 0.9300 . ?
C37 C38 1.373(9) . ?
C37 C36 1.406(8) . ?
C37 H37A 0.9300 . ?
C13 C12 1.402(8) . ?
C13 C8 1.416(8) . ?
C13 C14 1.447(8) . ?
C36 C35 1.391(7) . ?
C36 H36A 0.9300 . ?
C31 C32 1.366(9) . ?
C31 C30 1.372(8) . ?
C31 H31A 0.9300 . ?
C33 C32 1.373(9) . ?
C33 C34 1.391(7) . ?
C33 H33A 0.9300 . ?
N1 C14 1.285(6) . ?
N1 C22 1.473(7) . ?
C27 C26 1.365(9) . ?
C27 C28 1.389(9) . ?
C27 H27A 0.9300 . ?
C29 C30 1.393(8) . ?
C29 C34 1.400(7) . ?
C29 B1 1.657(8) . ?
C6 C5 1.400(7) . ?
C6 C7 1.428(7) . ?
C26 C25 1.356(9) . ?
C26 H26A 0.9300 . ?
C21 C20 1.518(8) . ?
C21 C22 1.527(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C5 C4 1.357(8) . ?
C5 H5A 0.9300 . ?
C32 H32A 0.9300 . ?
C7 H7A 0.9300 . ?
C35 C40 1.384(7) . ?
C35 B1 1.641(8) . ?
C14 H14A 0.9300 . ?
C12 H12A 0.9300 . ?
C30 H30A 0.9300 . ?
C24 C25 1.393(8) . ?
C24 H24A 0.9300 . ?
C28 H28A 0.9300 . ?
C8 C9 1.402(7) . ?
C39 C38 1.348(9) . ?
C39 C40 1.400(8) . ?
C39 H39A 0.9300 . ?
C9 C10 1.390(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C40 H40A 0.9300 . ?
C19 C18 1.490(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 1.647(5) . ?
B1 C41A 1.668(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(4) . . . . ?
N2 Mn1 O1 C1 -39.9(4) . . . . ?
N4 Mn1 O1 C1 155.3(4) . . . . ?
N3 Mn1 O1 C1 -124.4(4) . . . . ?
Mn1 O1 C1 C2 -149.6(4) . . . . ?
Mn1 O1 C1 C6 34.1(7) . . . . ?
N1 Mn1 O2 C8 -44.7(4) . . . . ?
N2 Mn1 O2 C8 62.8(4) . . . . ?
N4 Mn1 O2 C8 -132.1(4) . . . . ?
N3 Mn1 O2 C8 147.5(4) . . . . ?
N3 C17 C16 C15 62.5(7) . . . . ?
C16 C17 N3 C18 176.6(6) . . . . ?
C16 C17 N3 Mn1 -56.9(7) . . . . ?
C38 C37 C36 C35 0.8(10) . . . . ?
O1 C1 C6 C5 174.7(5) . . . . ?
C2 C1 C6 C5 -1.7(8) . . . . ?
O1 C1 C6 C7 1.7(9) . . . . ?
C2 C1 C6 C7 -174.6(5) . . . . ?
C28 C27 C26 C25 0.6(12) . . . . ?
C1 C6 C5 C4 0.9(9) . . . . ?
C7 C6 C5 C4 174.0(5) . . . . ?
C30 C31 C32 C33 0.3(9) . . . . ?
C34 C33 C32 C31 -0.3(9) . . . . ?
C15 N2 C7 C6 167.2(5) . . . . ?
Mn1 N2 C7 C6 -3.5(8) . . . . ?
C5 C6 C7 N2 170.8(5) . . . . ?
C1 C6 C7 N2 -16.2(9) . . . . ?
C37 C36 C35 C40 -2.9(9) . . . . ?
C37 C36 C35 B1 -177.0(5) . . . . ?
C22 N1 C14 C13 164.8(5) . . . . ?
Mn1 N1 C14 C13 -12.4(8) . . . . ?
C12 C13 C14 N1 172.8(5) . . . . ?
C8 C13 C14 N1 -17.7(9) . . . . ?
F2 C11 C12 C13 -179.8(6) . . . . ?
C10 C11 C12 C13 -2.3(11) . . . . ?
C8 C13 C12 C11 1.1(9) . . . . ?
C14 C13 C12 C11 170.5(6) . . . . ?
C32 C31 C30 C29 -0.5(10) . . . . ?
C34 C29 C30 C31 0.6(9) . . . . ?
B1 C29 C30 C31 -178.7(5) . . . . ?
C4 C3 C2 C1 0.7(10) . . . . ?
C4 C3 C2 Br1 -178.0(5) . . . . ?
O1 C1 C2 C3 -175.6(5) . . . . ?
C6 C1 C2 C3 0.9(9) . . . . ?
O1 C1 C2 Br1 3.1(7) . . . . ?
C6 C1 C2 Br1 179.6(4) . . . . ?
C28 C23 C24 C25 1.3(9) . . . . ?
B1 C23 C24 C25 176.9(6) . . . . ?
C24 C23 C28 C27 -1.1(9) . . . . ?
B1 C23 C28 C27 -176.8(6) . . . . ?
C26 C27 C28 C23 0.1(11) . . . . ?
Mn1 O2 C8 C9 -151.5(4) . . . . ?
Mn1 O2 C8 C13 30.1(7) . . . . ?
C12 C13 C8 O2 179.3(5) . . . . ?
C14 C13 C8 O2 10.2(8) . . . . ?
C12 C13 C8 C9 0.9(8) . . . . ?
C14 C13 C8 C9 -168.2(5) . . . . ?
O2 C8 C9 C10 179.7(5) . . . . ?
C13 C8 C9 C10 -1.9(9) . . . . ?
O2 C8 C9 Br2 -2.3(7) . . . . ?
C13 C8 C9 Br2 176.2(4) . . . . ?
C19 N4 C20 C21 -179.1(5) . . . . ?
Mn1 N4 C20 C21 -55.5(6) . . . . ?
C22 C21 C20 N4 65.4(8) . . . . ?
C6 C5 C4 C3 0.8(10) . . . . ?
C6 C5 C4 F1 179.3(5) . . . . ?
C2 C3 C4 C5 -1.6(11) . . . . ?
C2 C3 C4 F1 179.9(5) . . . . ?
C36 C35 C40 C39 3.7(9) . . . . ?
B1 C35 C40 C39 177.5(6) . . . . ?
C38 C39 C40 C35 -2.6(11) . . . . ?
C20 N4 C19 C18 170.5(5) . . . . ?
Mn1 N4 C19 C18 41.5(6) . . . . ?
C27 C26 C25 C24 -0.4(11) . . . . ?
C23 C24 C25 C26 -0.7(11) . . . . ?
C7 N2 C15 C16 -102.1(6) . . . . ?
Mn1 N2 C15 C16 69.0(6) . . . . ?
C17 C16 C15 N2 -67.4(7) . . . . ?
C32 C33 C34 C29 0.4(8) . . . . ?
C30 C29 C34 C33 -0.5(8) . . . . ?
B1 C29 C34 C33 178.7(5) . . . . ?
C40 C39 C38 C37 0.2(12) . . . . ?
C36 C37 C38 C39 0.6(11) . . . . ?
C12 C11 C10 C9 1.4(12) . . . . ?
F2 C11 C10 C9 178.9(6) . . . . ?
C8 C9 C10 C11 0.8(10) . . . . ?
Br2 C9 C10 C11 -177.2(6) . . . . ?
C17 N3 C18 C19 171.0(5) . . . . ?
Mn1 N3 C18 C19 39.1(6) . . . . ?
N4 C19 C18 N3 -55.8(7) . . . . ?
C14 N1 C22 C21 -114.0(6) . . . . ?
Mn1 N1 C22 C21 63.2(6) . . . . ?
C20 C21 C22 N1 -66.2(7) . . . . ?
C40 C35 B1 C41 -99.9(10) . . . . ?
C36 C35 B1 C41 73.6(10) . . . . ?
C40 C35 B1 C23 145.3(6) . . . . ?
C36 C35 B1 C23 -41.3(6) . . . . ?
C40 C35 B1 C29 27.3(7) . . . . ?
C36 C35 B1 C29 -159.2(5) . . . . ?
C40 C35 B1 C41A -90.0(7) . . . . ?
C36 C35 B1 C41A 83.4(7) . . . . ?
C24 C23 B1 C41 154.0(9) . . . . ?
C28 C23 B1 C41 -30.8(10) . . . . ?
C24 C23 B1 C35 -81.3(7) . . . . ?
C28 C23 B1 C35 94.0(6) . . . . ?
C24 C23 B1 C29 37.3(7) . . . . ?
C28 C23 B1 C29 -147.5(5) . . . . ?
C24 C23 B1 C41A 163.1(7) . . . . ?
C28 C23 B1 C41A -21.7(9) . . . . ?
C30 C29 B1 C41 173.9(7) . . . . ?
C34 C29 B1 C41 -5.2(9) . . . . ?
C30 C29 B1 C35 42.6(7) . . . . ?
C34 C29 B1 C35 -136.5(5) . . . . ?
C30 C29 B1 C23 -74.7(7) . . . . ?
C34 C29 B1 C23 106.1(6) . . . . ?
C30 C29 B1 C41A 155.4(6) . . . . ?
C34 C29 B1 C41A -23.7(8) . . . . ?
C35 B1 C41 C42 -162.0(9) . . . . ?
C23 B1 C41 C42 -44.2(13) . . . . ?
C29 B1 C41 C42 71.2(12) . . . . ?
C35 B1 C41 C46 26.7(13) . . . . ?
C23 B1 C41 C46 144.5(8) . . . . ?
C29 B1 C41 C46 -100.1(10) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 -170.8(16) . . . . ?
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 171.8(15) . . . . ?
C35 B1 C41A C42A -165.0(6) . . . . ?
C23 B1 C41A C42A -46.8(9) . . . . ?
C29 B1 C41A C42A 78.2(7) . . . . ?
C35 B1 C41A C46A 14.8(9) . . . . ?
C23 B1 C41A C46A 133.0(6) . . . . ?
C29 B1 C41A C46A -102.1(7) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
B1 C41A C42A C43A 179.8(9) . . . . ?
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 -179.8(10) . . . . ?
