#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720328.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_7720328
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                 118.962(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6848(8)
_cell_length_b                   22.1385(10)
_cell_length_c                   14.9688(7)
_cell_measurement_reflns_used    3924
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      24.7110
_cell_measurement_theta_min      3.2490
_cell_volume                     4257.8(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      N~2~
_diffrn_ambient_temperature      240(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0470
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17438
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.858
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79768
_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    1.480
_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         0.691
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0584
_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)+(0.0279P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4694
_reflns_number_total             8651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           1_240
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_cell_volume        4257.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720328
_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   0.553
_shelx_estimated_absorpt_t_max   0.807
_oxdiff_exptl_absorpt_empirical_full_min 0.828
_oxdiff_exptl_absorpt_empirical_full_max 1.264
_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 0.75553(5) 0.25319(3) 0.34602(4) 0.0804(2) Uani 1 1 d . . . . .
Br2 Br 0.96993(5) 0.11784(3) 1.01236(4) 0.0796(2) Uani 1 1 d . . . . .
Mn1 Mn 0.85591(5) 0.17348(3) 0.66985(5) 0.03915(19) Uani 1 1 d . . . . .
F1 F 0.7334(2) 0.03481(15) 0.2202(2) 0.0770(10) Uani 1 1 d . . . . .
F2 F 1.2732(3) 0.01037(18) 0.9948(3) 0.1068(13) Uani 1 1 d . . . . .
O1 O 0.7793(2) 0.18531(14) 0.5291(2) 0.0414(8) Uani 1 1 d . . . . .
C1 C 0.7742(3) 0.1470(2) 0.4588(3) 0.0374(11) Uani 1 1 d . . . . .
O2 O 0.9386(2) 0.16166(15) 0.8109(2) 0.0435(8) Uani 1 1 d . . . . .
C11 C 1.1896(4) 0.0477(3) 0.9472(4) 0.0679(17) Uani 1 1 d . . . . .
N2 N 0.8098(3) 0.08319(17) 0.6440(3) 0.0413(9) Uani 1 1 d . . . . .
C23 C 0.8734(3) 0.3800(2) 1.1516(3) 0.0438(12) Uani 1 1 d . . . . .
C17 C 0.7011(4) 0.1425(3) 0.7540(4) 0.0643(16) Uani 1 1 d . . . . .
H17A H 0.636489 0.153215 0.754113 0.077 Uiso 1 1 calc R U . . .
H17B H 0.758070 0.145318 0.824368 0.077 Uiso 1 1 calc R U . . .
C16 C 0.6932(4) 0.0775(3) 0.7175(4) 0.0663(17) Uani 1 1 d . . . . .
H16A H 0.675434 0.051743 0.760064 0.080 Uiso 1 1 calc R U . . .
H16B H 0.635519 0.074959 0.647373 0.080 Uiso 1 1 calc R U . . .
N3 N 0.7198(3) 0.1866(2) 0.6899(3) 0.0506(12) Uani 1 1 d . . . . .
N4 N 0.8599(3) 0.2711(2) 0.6841(3) 0.0543(12) Uani 1 1 d . . . . .
C3 C 0.7463(4) 0.1322(3) 0.2860(3) 0.0511(14) Uani 1 1 d . . . . .
H3A H 0.736619 0.148463 0.223979 0.061 Uiso 1 1 calc R U . . .
C37 C 0.5472(4) 0.4302(3) 0.9517(4) 0.0633(16) Uani 1 1 d . . . . .
H37A H 0.507336 0.441241 0.982812 0.076 Uiso 1 1 calc R U . . .
C13 C 1.0835(4) 0.1120(2) 0.8080(3) 0.0437(12) Uani 1 1 d . . . . .
C36 C 0.6434(4) 0.4022(2) 1.0090(3) 0.0456(12) Uani 1 1 d . . . . .
H36A H 0.667177 0.395062 1.078693 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9666(4) 0.4159(3) 0.9000(3) 0.0548(14) Uani 1 1 d . . . . .
H31A H 0.971175 0.453698 0.873811 0.066 Uiso 1 1 calc R U . . .
C33 C 1.0126(3) 0.3125(3) 0.9312(3) 0.0501(14) Uani 1 1 d . . . . .
H33A H 1.049146 0.278861 0.926672 0.060 Uiso 1 1 calc R U . . .
N1 N 0.9931(3) 0.17863(18) 0.6636(3) 0.0458(10) Uani 1 1 d . . . . .
C27 C 0.9026(4) 0.3862(3) 1.3272(4) 0.0743(18) Uani 1 1 d . . . . .
H27A H 0.890137 0.369924 1.378260 0.089 Uiso 1 1 calc R U . . .
C29 C 0.8928(3) 0.3549(2) 0.9848(3) 0.0419(12) Uani 1 1 d . . . . .
C6 C 0.7774(3) 0.0834(2) 0.4696(3) 0.0372(11) Uani 1 1 d . . . . .
C26 C 0.9626(4) 0.4368(3) 1.3470(4) 0.0726(18) Uani 1 1 d . . . . .
H26A H 0.992791 0.454990 1.411819 0.087 Uiso 1 1 calc R U . . .
C21 C 0.9942(4) 0.2868(3) 0.6286(4) 0.0646(16) Uani 1 1 d . . . . .
H21A H 1.046945 0.291088 0.700543 0.078 Uiso 1 1 calc R U . . .
H21B H 1.012278 0.315187 0.589457 0.078 Uiso 1 1 calc R U . . .
C5 C 0.7618(3) 0.0457(2) 0.3876(3) 0.0469(12) Uani 1 1 d . . . . .
H5A H 0.761631 0.003414 0.393861 0.056 Uiso 1 1 calc R U . . .
C32 C 1.0211(4) 0.3676(3) 0.8927(4) 0.0590(16) Uani 1 1 d . . . . .
H32A H 1.063461 0.371967 0.862058 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7838(3) 0.0560(2) 0.5589(3) 0.0427(12) Uani 1 1 d . . . . .
H7A H 0.767649 0.014718 0.555216 0.051 Uiso 1 1 calc R U . . .
C35 C 0.7064(3) 0.3843(2) 0.9668(3) 0.0389(11) Uani 1 1 d . . . . .
C14 C 1.0729(4) 0.1463(2) 0.7213(4) 0.0484(13) Uani 1 1 d . . . . .
H14A H 1.127935 0.144866 0.706079 0.058 Uiso 1 1 calc R U . . .
C12 C 1.1702(4) 0.0734(2) 0.8572(4) 0.0570(14) Uani 1 1 d . . . . .
H12A H 1.213533 0.065618 0.828538 0.068 Uiso 1 1 calc R U . . .
C30 C 0.9056(4) 0.4092(2) 0.9452(4) 0.0536(14) Uani 1 1 d . . . . .
H30A H 0.870088 0.443356 0.949826 0.064 Uiso 1 1 calc R U . . .
C2 C 0.7599(3) 0.1691(2) 0.3648(3) 0.0451(12) Uani 1 1 d . . . . .
C24 C 0.9342(4) 0.4318(2) 1.1762(4) 0.0582(15) Uani 1 1 d . . . . .
H24A H 0.946669 0.448764 1.125580 0.070 Uiso 1 1 calc R U . . .
C28 C 0.8599(4) 0.3585(3) 1.2319(4) 0.0620(15) Uani 1 1 d . . . . .
H28A H 0.819819 0.323452 1.221139 0.074 Uiso 1 1 calc R U . . .
C8 C 1.0199(4) 0.1246(2) 0.8522(3) 0.0403(12) Uani 1 1 d . . . . .
C39 C 0.5682(4) 0.4235(3) 0.8056(4) 0.0706(18) Uani 1 1 d . . . . .
H39A H 0.543195 0.430322 0.735535 0.085 Uiso 1 1 calc R U . . .
C9 C 1.0475(4) 0.0978(2) 0.9473(3) 0.0528(14) Uani 1 1 d . . . . .
C20 C 0.8899(4) 0.3060(3) 0.6180(4) 0.0654(16) Uani 1 1 d . . . . .
H20A H 0.893235 0.348970 0.635088 0.079 Uiso 1 1 calc R U . . .
H20B H 0.835993 0.301075 0.546624 0.079 Uiso 1 1 calc R U . . .
C4 C 0.7470(4) 0.0714(3) 0.2994(4) 0.0521(14) Uani 1 1 d . . . . .
C40 C 0.6631(4) 0.3950(2) 0.8626(3) 0.0541(14) Uani 1 1 d . . . . .
H40A H 0.700086 0.382379 0.829255 0.065 Uiso 1 1 calc R U . . .
C19 C 0.7570(4) 0.2904(3) 0.6695(4) 0.0675(17) Uani 1 1 d . . . . .
H19A H 0.706299 0.290731 0.596563 0.081 Uiso 1 1 calc R U . . .
H19B H 0.762067 0.331459 0.696034 0.081 Uiso 1 1 calc R U . . .
C25 C 0.9780(4) 0.4605(3) 1.2712(4) 0.0726(17) Uani 1 1 d . . . . .
H25A H 1.017763 0.495754 1.282767 0.087 Uiso 1 1 calc R U . . .
C15 C 0.7897(4) 0.0521(2) 0.7193(3) 0.0534(14) Uani 1 1 d . . . . .
H15A H 0.849512 0.057151 0.787592 0.064 Uiso 1 1 calc R U . . .
H15B H 0.780227 0.008806 0.703788 0.064 Uiso 1 1 calc R U . . .
C34 C 0.9499(3) 0.3069(2) 0.9765(3) 0.0463(12) Uani 1 1 d . . . . .
H34A H 0.945789 0.269014 1.002801 0.056 Uiso 1 1 calc R U . . .
C38 C 0.5105(4) 0.4418(3) 0.8494(4) 0.0735(18) Uani 1 1 d . . . . .
H38A H 0.446838 0.461947 0.810726 0.088 Uiso 1 1 calc R U . . .
C10 C 1.1315(5) 0.0597(3) 0.9937(4) 0.0689(17) Uani 1 1 d . . . . .
H10A H 1.148823 0.042078 1.057128 0.083 Uiso 1 1 calc R U . . .
C18 C 0.7216(4) 0.2485(3) 0.7239(4) 0.0660(16) Uani 1 1 d . . . . .
H18A H 0.768727 0.251201 0.797574 0.079 Uiso 1 1 calc R U . . .
H18B H 0.651777 0.260049 0.710563 0.079 Uiso 1 1 calc R U . . .
C22 C 1.0025(4) 0.2229(2) 0.5947(4) 0.0564(14) Uani 1 1 d . . . . .
H22A H 0.947038 0.216225 0.524540 0.068 Uiso 1 1 calc R U . . .
H22B H 1.069569 0.217852 0.596431 0.068 Uiso 1 1 calc R U . . .
B1 B 0.8170(4) 0.34802(17) 1.0379(4) 0.0432(14) Uani 1 1 d D . . . .
H4 H 0.907(4) 0.280(2) 0.748(3) 0.067(17) Uiso 1 1 d . . . . .
H3 H 0.676(3) 0.1820(19) 0.633(3) 0.027(13) Uiso 1 1 d . . . . .
C41 C 0.8091(12) 0.2766(3) 1.0640(11) 0.0406(19) Uani 0.373(9) 1 d DG U P A 1
C42 C 0.8881(10) 0.2441(5) 1.1429(10) 0.057(2) Uani 0.373(9) 1 d G U P A 1
H42A H 0.948583 0.263943 1.191151 0.068 Uiso 0.373(9) 1 calc R U P A 1
C43 C 0.8776(10) 0.1821(4) 1.1504(10) 0.065(3) Uani 0.373(9) 1 d G U P A 1
H43A H 0.931009 0.160152 1.203730 0.078 Uiso 0.373(9) 1 calc R U P A 1
C44 C 0.7881(12) 0.1528(3) 1.0790(11) 0.063(3) Uani 0.373(9) 1 d G U P A 1
H44A H 0.780999 0.110885 1.084085 0.075 Uiso 0.373(9) 1 calc R U P A 1
C45 C 0.7091(10) 0.1853(4) 1.0001(10) 0.065(3) Uani 0.373(9) 1 d G U P A 1
H45A H 0.648562 0.165409 0.951860 0.078 Uiso 0.373(9) 1 calc R U P A 1
C46 C 0.7196(10) 0.2472(4) 0.9926(9) 0.049(2) Uani 0.373(9) 1 d G U P A 1
H46A H 0.666134 0.269200 0.939278 0.059 Uiso 0.373(9) 1 calc R U P A 1
C41A C 0.7792(6) 0.2763(2) 1.0325(6) 0.0406(19) Uani 0.627(9) 1 d DG . P A 2
C42A C 0.8514(5) 0.2372(3) 1.1046(6) 0.057(2) Uani 0.627(9) 1 d G . P A 2
H42B H 0.917229 0.251639 1.153066 0.068 Uiso 0.627(9) 1 calc R U P A 2
C43A C 0.8263(6) 0.1767(2) 1.1052(6) 0.065(3) Uani 0.627(9) 1 d G . P A 2
H43B H 0.875146 0.150246 1.153970 0.078 Uiso 0.627(9) 1 calc R U P A 2
C44A C 0.7290(7) 0.15533(18) 1.0336(6) 0.063(3) Uani 0.627(9) 1 d G . P A 2
H44B H 0.711985 0.114424 1.033929 0.075 Uiso 0.627(9) 1 calc R U P A 2
C45A C 0.6567(6) 0.1944(3) 0.9614(6) 0.065(3) Uani 0.627(9) 1 d G . P A 2
H45B H 0.590906 0.179996 0.912982 0.078 Uiso 0.627(9) 1 calc R U P A 2
C46A C 0.6818(6) 0.2549(2) 0.9609(6) 0.049(2) Uani 0.627(9) 1 d G . P A 2
H46B H 0.632986 0.281390 0.912076 0.059 Uiso 0.627(9) 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 177.38(13) . . ?
O1 Mn1 N1 90.52(14) . . ?
O2 Mn1 N1 86.86(14) . . ?
O1 Mn1 N2 87.77(13) . . ?
O2 Mn1 N2 92.87(14) . . ?
N1 Mn1 N2 106.30(16) . . ?
O1 Mn1 N4 86.78(15) . . ?
O2 Mn1 N4 93.24(15) . . ?
N1 Mn1 N4 88.22(17) . . ?
N2 Mn1 N4 164.53(16) . . ?
O1 Mn1 N3 92.58(14) . . ?
O2 Mn1 N3 90.00(15) . . ?
N1 Mn1 N3 168.17(17) . . ?
N2 Mn1 N3 85.23(16) . . ?
N4 Mn1 N3 80.57(18) . . ?
C1 O1 Mn1 125.3(3) . . ?
O1 C1 C2 119.6(4) . . ?
O1 C1 C6 124.1(4) . . ?
C2 C1 C6 116.2(4) . . ?
C8 O2 Mn1 123.7(3) . . ?
C12 C11 F2 118.5(6) . . ?
C12 C11 C10 122.8(5) . . ?
F2 C11 C10 118.7(5) . . ?
C7 N2 C15 117.8(4) . . ?
C7 N2 Mn1 123.0(3) . . ?
C15 N2 Mn1 118.4(3) . . ?
C24 C23 C28 113.3(5) . . ?
C24 C23 B1 124.5(4) . . ?
C28 C23 B1 122.2(4) . . ?
N3 C17 C16 113.4(4) . . ?
N3 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N3 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C15 C16 C17 115.8(5) . . ?
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(4) . . ?
C18 N3 Mn1 108.1(4) . . ?
C17 N3 Mn1 118.0(3) . . ?
C18 N3 H3 112(3) . . ?
C17 N3 H3 108(3) . . ?
Mn1 N3 H3 99(3) . . ?
C19 N4 C20 111.3(4) . . ?
C19 N4 Mn1 107.2(3) . . ?
C20 N4 Mn1 117.2(3) . . ?
C19 N4 H4 108(3) . . ?
C20 N4 H4 106(3) . . ?
Mn1 N4 H4 107(3) . . ?
C4 C3 C2 118.5(5) . . ?
C4 C3 H3A 120.8 . . ?
C2 C3 H3A 120.8 . . ?
C38 C37 C36 120.1(5) . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C8 C13 C12 120.7(4) . . ?
C8 C13 C14 120.7(4) . . ?
C12 C13 C14 117.7(5) . . ?
C37 C36 C35 122.7(4) . . ?
C37 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C30 C31 C32 120.1(5) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C32 C33 C34 119.9(5) . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C14 N1 C22 118.4(4) . . ?
C14 N1 Mn1 122.1(3) . . ?
C22 N1 Mn1 119.4(3) . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C30 C29 C34 114.1(4) . . ?
C30 C29 B1 122.9(4) . . ?
C34 C29 B1 122.9(4) . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C7 118.3(4) . . ?
C1 C6 C7 120.8(4) . . ?
C25 C26 C27 118.9(6) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C20 C21 C22 117.5(5) . . ?
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 118.7(5) . . ?
C4 C5 H5A 120.6 . . ?
C6 C5 H5A 120.6 . . ?
C31 C32 C33 118.8(5) . . ?
C31 C32 H32A 120.6 . . ?
C33 C32 H32A 120.6 . . ?
N2 C7 C6 125.5(4) . . ?
N2 C7 H7A 117.2 . . ?
C6 C7 H7A 117.2 . . ?
C40 C35 C36 114.4(4) . . ?
C40 C35 B1 125.3(4) . . ?
C36 C35 B1 120.1(4) . . ?
N1 C14 C13 124.2(5) . . ?
N1 C14 H14A 117.9 . . ?
C13 C14 H14A 117.9 . . ?
C11 C12 C13 118.4(5) . . ?
C11 C12 H12A 120.8 . . ?
C13 C12 H12A 120.8 . . ?
C31 C30 C29 124.1(5) . . ?
C31 C30 H30A 118.0 . . ?
C29 C30 H30A 118.0 . . ?
C3 C2 C1 122.9(5) . . ?
C3 C2 Br1 118.9(4) . . ?
C1 C2 Br1 118.2(4) . . ?
C23 C24 C25 124.4(5) . . ?
C23 C24 H24A 117.8 . . ?
C25 C24 H24A 117.8 . . ?
C27 C28 C23 123.5(5) . . ?
C27 C28 H28A 118.3 . . ?
C23 C28 H28A 118.3 . . ?
O2 C8 C13 123.7(4) . . ?
O2 C8 C9 118.9(4) . . ?
C13 C8 C9 117.3(4) . . ?
C38 C39 C40 121.0(5) . . ?
C38 C39 H39A 119.5 . . ?
C40 C39 H39A 119.5 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 Br2 120.3(4) . . ?
C8 C9 Br2 118.4(4) . . ?
N4 C20 C21 113.2(4) . . ?
N4 C20 H20A 108.9 . . ?
C21 C20 H20A 108.9 . . ?
N4 C20 H20B 108.9 . . ?
C21 C20 H20B 108.9 . . ?
H20A C20 H20B 107.8 . . ?
C5 C4 C3 123.1(5) . . ?
C5 C4 F1 118.8(5) . . ?
C3 C4 F1 118.1(5) . . ?
C39 C40 C35 123.1(5) . . ?
C39 C40 H40A 118.5 . . ?
C35 C40 H40A 118.5 . . ?
N4 C19 C18 110.0(5) . . ?
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 119.5(6) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
N2 C15 C16 110.3(4) . . ?
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 122.9(5) . . ?
C33 C34 H34A 118.5 . . ?
C29 C34 H34A 118.5 . . ?
C39 C38 C37 118.7(5) . . ?
C39 C38 H38A 120.6 . . ?
C37 C38 H38A 120.6 . . ?
C11 C10 C9 119.5(5) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
N3 C18 C19 110.4(5) . . ?
N3 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N3 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N1 C22 C21 109.5(4) . . ?
N1 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
N1 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C41 B1 C23 103.1(6) . . ?
C41 B1 C35 117.3(6) . . ?
C23 B1 C35 107.6(4) . . ?
C41 B1 C29 110.0(8) . . ?
C23 B1 C29 109.6(4) . . ?
C35 B1 C29 108.9(3) . . ?
C23 B1 C41A 116.6(5) . . ?
C35 B1 C41A 103.3(4) . . ?
C29 B1 C41A 110.4(5) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 125.0(8) . . ?
C46 C41 B1 114.6(7) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 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 116.3(4) . . ?
C46A C41A B1 123.7(4) . . ?
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 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44B 120.0 . . ?
C43A C44A H44B 120.0 . . ?
C44A C45A C46A 120.0 . . ?
C44A C45A H45B 120.0 . . ?
C46A 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 1.879(5) . ?
Br2 C9 1.875(5) . ?
Mn1 O1 1.865(3) . ?
Mn1 O2 1.876(3) . ?
Mn1 N1 2.065(4) . ?
Mn1 N2 2.085(4) . ?
Mn1 N4 2.169(4) . ?
Mn1 N3 2.179(4) . ?
F1 C4 1.369(5) . ?
F2 C11 1.360(6) . ?
O1 C1 1.325(5) . ?
C1 C2 1.407(6) . ?
C1 C6 1.415(6) . ?
O2 C8 1.329(5) . ?
C11 C12 1.359(7) . ?
C11 C10 1.364(7) . ?
N2 C7 1.288(5) . ?
N2 C15 1.467(5) . ?
C23 C24 1.389(7) . ?
C23 C28 1.393(6) . ?
C23 B1 1.649(7) . ?
C17 N3 1.485(7) . ?
C17 C16 1.523(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C16 C15 1.512(7) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
N3 C18 1.456(6) . ?
N3 H3 0.78(3) . ?
N4 C19 1.481(6) . ?
N4 C20 1.482(6) . ?
N4 H4 0.88(4) . ?
C3 C4 1.359(7) . ?
C3 C2 1.369(6) . ?
C3 H3A 0.9400 . ?
C37 C38 1.379(7) . ?
C37 C36 1.393(6) . ?
C37 H37A 0.9400 . ?
C13 C8 1.409(6) . ?
C13 C12 1.409(6) . ?
C13 C14 1.446(6) . ?
C36 C35 1.406(6) . ?
C36 H36A 0.9400 . ?
C31 C30 1.368(6) . ?
C31 C32 1.370(7) . ?
C31 H31A 0.9400 . ?
C33 C32 1.380(7) . ?
C33 C34 1.388(6) . ?
C33 H33A 0.9400 . ?
N1 C14 1.285(5) . ?
N1 C22 1.476(6) . ?
C27 C26 1.366(8) . ?
C27 C28 1.391(7) . ?
C27 H27A 0.9400 . ?
C29 C30 1.392(6) . ?
C29 C34 1.397(6) . ?
C29 B1 1.659(7) . ?
C6 C5 1.409(6) . ?
C6 C7 1.428(6) . ?
C26 C25 1.365(7) . ?
C26 H26A 0.9400 . ?
C21 C20 1.522(7) . ?
C21 C22 1.526(7) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C5 C4 1.356(6) . ?
C5 H5A 0.9400 . ?
C32 H32A 0.9400 . ?
C7 H7A 0.9400 . ?
C35 C40 1.391(6) . ?
C35 B1 1.655(7) . ?
C14 H14A 0.9400 . ?
C12 H12A 0.9400 . ?
C30 H30A 0.9400 . ?
C24 C25 1.396(7) . ?
C24 H24A 0.9400 . ?
C28 H28A 0.9400 . ?
C8 C9 1.409(6) . ?
C39 C38 1.360(7) . ?
C39 C40 1.385(7) . ?
C39 H39A 0.9400 . ?
C9 C10 1.373(7) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C40 H40A 0.9400 . ?
C19 C18 1.484(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C25 H25A 0.9400 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C34 H34A 0.9400 . ?
C38 H38A 0.9400 . ?
C10 H10A 0.9400 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
B1 C41 1.646(5) . ?
B1 C41A 1.671(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9400 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9400 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9400 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9400 . ?
C46 H46A 0.9400 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42B 0.9400 . ?
C43A C44A 1.3900 . ?
C43A H43B 0.9400 . ?
C44A C45A 1.3900 . ?
C44A H44B 0.9400 . ?
C45A C46A 1.3900 . ?
C45A H45B 0.9400 . ?
C46A H46B 0.9400 . ?
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 66.6(4) . . . . ?
N2 Mn1 O1 C1 -39.7(3) . . . . ?
N4 Mn1 O1 C1 154.8(4) . . . . ?
N3 Mn1 O1 C1 -124.8(4) . . . . ?
Mn1 O1 C1 C2 -149.2(3) . . . . ?
Mn1 O1 C1 C6 33.8(6) . . . . ?
N1 Mn1 O2 C8 -44.6(3) . . . . ?
N2 Mn1 O2 C8 61.6(3) . . . . ?
N4 Mn1 O2 C8 -132.6(3) . . . . ?
N3 Mn1 O2 C8 146.9(3) . . . . ?
N3 C17 C16 C15 62.5(6) . . . . ?
C16 C17 N3 C18 177.0(5) . . . . ?
C16 C17 N3 Mn1 -56.7(5) . . . . ?
C38 C37 C36 C35 -0.5(8) . . . . ?
O1 C1 C6 C5 174.1(4) . . . . ?
C2 C1 C6 C5 -3.0(7) . . . . ?
O1 C1 C6 C7 1.8(7) . . . . ?
C2 C1 C6 C7 -175.3(4) . . . . ?
C28 C27 C26 C25 1.4(9) . . . . ?
C1 C6 C5 C4 2.1(7) . . . . ?
C7 C6 C5 C4 174.6(4) . . . . ?
C30 C31 C32 C33 0.4(7) . . . . ?
C34 C33 C32 C31 -0.2(7) . . . . ?
C15 N2 C7 C6 166.4(4) . . . . ?
Mn1 N2 C7 C6 -3.3(6) . . . . ?
C5 C6 C7 N2 171.3(4) . . . . ?
C1 C6 C7 N2 -16.2(7) . . . . ?
C37 C36 C35 C40 -1.9(7) . . . . ?
C37 C36 C35 B1 -176.8(4) . . . . ?
C22 N1 C14 C13 164.8(4) . . . . ?
Mn1 N1 C14 C13 -12.0(6) . . . . ?
C8 C13 C14 N1 -17.7(7) . . . . ?
C12 C13 C14 N1 173.0(4) . . . . ?
F2 C11 C12 C13 -180.0(4) . . . . ?
C10 C11 C12 C13 -2.9(9) . . . . ?
C8 C13 C12 C11 1.3(7) . . . . ?
C14 C13 C12 C11 170.6(5) . . . . ?
C32 C31 C30 C29 -0.9(8) . . . . ?
C34 C29 C30 C31 1.2(7) . . . . ?
B1 C29 C30 C31 -179.2(4) . . . . ?
C4 C3 C2 C1 -0.3(8) . . . . ?
C4 C3 C2 Br1 -178.4(4) . . . . ?
O1 C1 C2 C3 -175.1(4) . . . . ?
C6 C1 C2 C3 2.1(7) . . . . ?
O1 C1 C2 Br1 3.0(6) . . . . ?
C6 C1 C2 Br1 -179.7(3) . . . . ?
C28 C23 C24 C25 -0.2(7) . . . . ?
B1 C23 C24 C25 176.9(5) . . . . ?
C26 C27 C28 C23 -0.9(9) . . . . ?
C24 C23 C28 C27 0.2(8) . . . . ?
B1 C23 C28 C27 -177.0(5) . . . . ?
Mn1 O2 C8 C13 30.8(6) . . . . ?
Mn1 O2 C8 C9 -151.6(3) . . . . ?
C12 C13 C8 O2 178.4(4) . . . . ?
C14 C13 C8 O2 9.5(7) . . . . ?
C12 C13 C8 C9 0.8(7) . . . . ?
C14 C13 C8 C9 -168.2(4) . . . . ?
O2 C8 C9 C10 -179.3(4) . . . . ?
C13 C8 C9 C10 -1.6(7) . . . . ?
O2 C8 C9 Br2 -1.9(6) . . . . ?
C13 C8 C9 Br2 175.8(3) . . . . ?
C19 N4 C20 C21 -178.8(4) . . . . ?
Mn1 N4 C20 C21 -54.9(5) . . . . ?
C22 C21 C20 N4 64.9(6) . . . . ?
C6 C5 C4 C3 -0.1(8) . . . . ?
C6 C5 C4 F1 179.0(4) . . . . ?
C2 C3 C4 C5 -0.8(8) . . . . ?
C2 C3 C4 F1 -180.0(4) . . . . ?
C38 C39 C40 C35 -1.2(9) . . . . ?
C36 C35 C40 C39 2.8(7) . . . . ?
B1 C35 C40 C39 177.3(5) . . . . ?
C20 N4 C19 C18 171.0(4) . . . . ?
Mn1 N4 C19 C18 41.7(5) . . . . ?
C27 C26 C25 C24 -1.4(9) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C7 N2 C15 C16 -101.6(5) . . . . ?
Mn1 N2 C15 C16 68.6(5) . . . . ?
C17 C16 C15 N2 -67.1(5) . . . . ?
C32 C33 C34 C29 0.6(7) . . . . ?
C30 C29 C34 C33 -1.0(7) . . . . ?
B1 C29 C34 C33 179.3(4) . . . . ?
C40 C39 C38 C37 -1.5(9) . . . . ?
C36 C37 C38 C39 2.2(9) . . . . ?
C12 C11 C10 C9 2.2(9) . . . . ?
F2 C11 C10 C9 179.3(5) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
Br2 C9 C10 C11 -177.2(5) . . . . ?
C17 N3 C18 C19 170.9(4) . . . . ?
Mn1 N3 C18 C19 39.4(5) . . . . ?
N4 C19 C18 N3 -55.8(6) . . . . ?
C14 N1 C22 C21 -113.2(5) . . . . ?
Mn1 N1 C22 C21 63.7(5) . . . . ?
C20 C21 C22 N1 -67.2(6) . . . . ?
C24 C23 B1 C41 152.5(8) . . . . ?
C28 C23 B1 C41 -30.6(8) . . . . ?
C24 C23 B1 C35 -83.0(5) . . . . ?
C28 C23 B1 C35 93.9(5) . . . . ?
C24 C23 B1 C29 35.3(6) . . . . ?
C28 C23 B1 C29 -147.8(4) . . . . ?
C24 C23 B1 C41A 161.6(5) . . . . ?
C28 C23 B1 C41A -21.5(7) . . . . ?
C40 C35 B1 C41 -99.5(8) . . . . ?
C36 C35 B1 C41 74.8(9) . . . . ?
C40 C35 B1 C23 145.0(4) . . . . ?
C36 C35 B1 C23 -40.7(5) . . . . ?
C40 C35 B1 C29 26.3(6) . . . . ?
C36 C35 B1 C29 -159.5(4) . . . . ?
C40 C35 B1 C41A -91.1(6) . . . . ?
C36 C35 B1 C41A 83.2(6) . . . . ?
C30 C29 B1 C41 173.3(6) . . . . ?
C34 C29 B1 C41 -7.1(7) . . . . ?
C30 C29 B1 C23 -74.0(5) . . . . ?
C34 C29 B1 C23 105.6(5) . . . . ?
C30 C29 B1 C35 43.5(6) . . . . ?
C34 C29 B1 C35 -136.9(4) . . . . ?
C30 C29 B1 C41A 156.2(5) . . . . ?
C34 C29 B1 C41A -24.2(6) . . . . ?
C23 B1 C41 C42 -43.5(11) . . . . ?
C35 B1 C41 C42 -161.4(8) . . . . ?
C29 B1 C41 C42 73.4(11) . . . . ?
C23 B1 C41 C46 143.9(8) . . . . ?
C35 B1 C41 C46 26.0(11) . . . . ?
C29 B1 C41 C46 -99.2(9) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 -172.2(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 173.0(13) . . . . ?
C23 B1 C41A C42A -47.0(7) . . . . ?
C35 B1 C41A C42A -164.8(5) . . . . ?
C29 B1 C41A C42A 78.9(6) . . . . ?
C23 B1 C41A C46A 133.2(5) . . . . ?
C35 B1 C41A C46A 15.4(7) . . . . ?
C29 B1 C41A C46A -100.9(6) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
B1 C41A C42A C43A -179.8(8) . . . . ?
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(8) . . . . ?
