#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720324.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_7720324
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                 118.679(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6442(7)
_cell_length_b                   21.9152(8)
_cell_length_c                   14.9298(5)
_cell_measurement_reflns_used    6284
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.3730
_cell_measurement_theta_min      3.1100
_cell_volume                     4203.6(4)
_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      160(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0342
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17520
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.520
_diffrn_reflns_theta_min         2.857
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.268
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73620
_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    1.499
_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         0.971
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7811
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0509
_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)+(0.0272P)²+6.7287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5347
_reflns_number_total             7811
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           1_160
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_cell_volume        4203.6(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720324
_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   0.549
_shelx_estimated_absorpt_t_max   0.805
_oxdiff_exptl_absorpt_empirical_full_min 0.807
_oxdiff_exptl_absorpt_empirical_full_max 1.147
_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 0.73820(4) 0.26003(2) 0.34830(3) 0.05085(17) Uani 1 1 d . . . . .
Br2 Br 0.96800(4) 0.12042(2) 1.01694(4) 0.05210(17) Uani 1 1 d . . . . .
Mn1 Mn 0.84855(5) 0.17342(3) 0.67043(4) 0.02398(15) Uani 1 1 d . . . . .
F1 F 0.7306(2) 0.04105(12) 0.21653(18) 0.0467(7) Uani 1 1 d . . . . .
F2 F 1.2677(2) 0.00842(14) 0.9949(2) 0.0670(9) Uani 1 1 d . . . . .
O1 O 0.7698(2) 0.18715(12) 0.53034(19) 0.0257(6) Uani 1 1 d . . . . .
C1 C 0.7669(3) 0.15000(19) 0.4586(3) 0.0249(9) Uani 1 1 d . . . . .
O2 O 0.9323(2) 0.16137(12) 0.81138(18) 0.0270(6) Uani 1 1 d . . . . .
C11 C 1.1850(4) 0.0464(2) 0.9473(4) 0.0442(13) Uani 1 1 d . . . . .
N2 N 0.8114(3) 0.08381(15) 0.6448(2) 0.0265(8) Uani 1 1 d . . . . .
C23 C 0.8720(3) 0.3806(2) 1.1542(3) 0.0334(10) Uani 1 1 d . . . . .
C17 C 0.6991(4) 0.1383(2) 0.7553(3) 0.0397(12) Uani 1 1 d . . . . .
H17A H 0.632719 0.148023 0.754570 0.048 Uiso 1 1 calc R U . . .
H17B H 0.755618 0.141269 0.826810 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6943(4) 0.0730(2) 0.7174(3) 0.0406(12) Uani 1 1 d . . . . .
H16A H 0.676408 0.045398 0.759175 0.049 Uiso 1 1 calc R U . . .
H16B H 0.637271 0.070398 0.646110 0.049 Uiso 1 1 calc R U . . .
N3 N 0.7178(3) 0.18384(17) 0.6918(3) 0.0312(9) Uani 1 1 d . . . . .
N4 N 0.8563(3) 0.26845(17) 0.6865(3) 0.0348(9) Uani 1 1 d . . . . .
C3 C 0.7369(3) 0.1387(2) 0.2841(3) 0.0343(11) Uani 1 1 d . . . . .
H3A H 0.725290 0.156675 0.221566 0.041 Uiso 1 1 calc R U . . .
C37 C 0.5446(3) 0.4305(2) 0.9568(4) 0.0438(12) Uani 1 1 d . . . . .
H37A H 0.504687 0.441302 0.989228 0.053 Uiso 1 1 calc R U . . .
C13 C 1.0751(3) 0.10904(18) 0.8058(3) 0.0299(10) Uani 1 1 d . . . . .
C36 C 0.6412(3) 0.40335(19) 1.0125(3) 0.0286(10) Uani 1 1 d . . . . .
H36A H 0.666344 0.396657 1.083387 0.034 Uiso 1 1 calc R U . . .
C31 C 0.9619(3) 0.4169(2) 0.8979(3) 0.0361(11) Uani 1 1 d . . . . .
H31A H 0.966060 0.455317 0.870659 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0099(3) 0.3127(2) 0.9309(3) 0.0319(11) Uani 1 1 d . . . . .
H33A H 1.047968 0.278527 0.927436 0.038 Uiso 1 1 calc R U . . .
N1 N 0.9798(3) 0.17435(16) 0.6587(2) 0.0312(8) Uani 1 1 d . . . . .
C27 C 0.8987(4) 0.3884(3) 1.3293(4) 0.0547(15) Uani 1 1 d . . . . .
H27A H 0.884768 0.372628 1.380730 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8897(3) 0.35550(19) 0.9856(3) 0.0301(10) Uani 1 1 d . . . . .
C6 C 0.7758(3) 0.08604(18) 0.4691(3) 0.0246(9) Uani 1 1 d . . . . .
C26 C 0.9610(4) 0.4393(3) 1.3491(4) 0.0540(14) Uani 1 1 d . . . . .
H26A H 0.991637 0.458348 1.414308 0.065 Uiso 1 1 calc R U . . .
C21 C 0.9878(4) 0.2835(2) 0.6257(4) 0.0446(13) Uani 1 1 d . . . . .
H21A H 1.004841 0.311908 0.584350 0.053 Uiso 1 1 calc R U . . .
H21B H 1.043484 0.287319 0.697397 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7614(3) 0.0497(2) 0.3862(3) 0.0309(10) Uani 1 1 d . . . . .
H5A H 0.764749 0.006500 0.392457 0.037 Uiso 1 1 calc R U . . .
C32 C 1.0165(3) 0.3678(2) 0.8899(3) 0.0374(12) Uani 1 1 d . . . . .
H32A H 1.057750 0.371842 0.856812 0.045 Uiso 1 1 calc R U . . .
C7 C 0.7863(3) 0.05658(19) 0.5598(3) 0.0290(10) Uani 1 1 d . . . . .
H7A H 0.773830 0.013897 0.556586 0.035 Uiso 1 1 calc R U . . .
C35 C 0.7038(3) 0.38524(17) 0.9702(3) 0.0252(9) Uani 1 1 d . . . . .
C14 C 1.0597(3) 0.14182(19) 0.7155(3) 0.0323(10) Uani 1 1 d . . . . .
H14A H 1.113067 0.139025 0.696777 0.039 Uiso 1 1 calc R U . . .
C12 C 1.1613(3) 0.07001(19) 0.8543(3) 0.0363(11) Uani 1 1 d . . . . .
H12A H 1.202359 0.060251 0.822679 0.044 Uiso 1 1 calc R U . . .
C30 C 0.9018(3) 0.4107(2) 0.9447(3) 0.0350(11) Uani 1 1 d . . . . .
H30A H 0.866193 0.445661 0.949743 0.042 Uiso 1 1 calc R U . . .
C2 C 0.7483(3) 0.17428(19) 0.3641(3) 0.0278(10) Uani 1 1 d . . . . .
C24 C 0.9344(4) 0.4329(2) 1.1779(4) 0.0404(12) Uani 1 1 d . . . . .
H24A H 0.947995 0.449566 1.126788 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8560(4) 0.3601(2) 1.2339(3) 0.0456(13) Uani 1 1 d . . . . .
H28A H 0.813746 0.325038 1.222823 0.055 Uiso 1 1 calc R U . . .
C8 C 1.0139(3) 0.12396(18) 0.8529(3) 0.0257(9) Uani 1 1 d . . . . .
C39 C 0.5638(4) 0.4235(2) 0.8078(4) 0.0472(13) Uani 1 1 d . . . . .
H39A H 0.537730 0.430067 0.736802 0.057 Uiso 1 1 calc R U . . .
C9 C 1.0443(3) 0.0986(2) 0.9495(3) 0.0342(11) Uani 1 1 d . . . . .
C20 C 0.8865(4) 0.3043(2) 0.6202(3) 0.0408(12) Uani 1 1 d . . . . .
H20A H 0.893064 0.347783 0.640383 0.049 Uiso 1 1 calc R U . . .
H20B H 0.830226 0.301180 0.548639 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7426(3) 0.0764(2) 0.2963(3) 0.0332(11) Uani 1 1 d . . . . .
C40 C 0.6595(3) 0.3953(2) 0.8645(3) 0.0363(11) Uani 1 1 d . . . . .
H40A H 0.696713 0.382275 0.830458 0.044 Uiso 1 1 calc R U . . .
C19 C 0.7557(4) 0.2897(2) 0.6761(3) 0.0403(12) Uani 1 1 d . . . . .
H19A H 0.703060 0.291770 0.602955 0.048 Uiso 1 1 calc R U . . .
H19B H 0.763888 0.331038 0.705670 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9776(4) 0.4616(2) 1.2728(4) 0.0499(13) Uani 1 1 d . . . . .
H25A H 1.018961 0.497111 1.284390 0.060 Uiso 1 1 calc R U . . .
C15 C 0.7936(3) 0.0500(2) 0.7207(3) 0.0335(11) Uani 1 1 d . . . . .
H15A H 0.853206 0.056163 0.789785 0.040 Uiso 1 1 calc R U . . .
H15B H 0.787524 0.005816 0.705052 0.040 Uiso 1 1 calc R U . . .
C34 C 0.9477(3) 0.30704(19) 0.9775(3) 0.0292(10) Uani 1 1 d . . . . .
H34A H 0.944434 0.268531 1.005051 0.035 Uiso 1 1 calc R U . . .
C38 C 0.5063(4) 0.4420(2) 0.8533(4) 0.0479(13) Uani 1 1 d . . . . .
H38A H 0.441608 0.462248 0.814849 0.057 Uiso 1 1 calc R U . . .
C10 C 1.1279(4) 0.0600(2) 0.9958(3) 0.0456(13) Uani 1 1 d . . . . .
H10A H 1.146288 0.042889 1.060762 0.055 Uiso 1 1 calc R U . . .
C18 C 0.7202(4) 0.2461(2) 0.7307(3) 0.0425(12) Uani 1 1 d . . . . .
H18A H 0.768530 0.247614 0.805046 0.051 Uiso 1 1 calc R U . . .
H18B H 0.649936 0.257721 0.718843 0.051 Uiso 1 1 calc R U . . .
C22 C 0.9908(4) 0.2188(2) 0.5901(3) 0.0398(12) Uani 1 1 d . . . . .
H22A H 0.933505 0.213196 0.519569 0.048 Uiso 1 1 calc R U . . .
H22B H 1.057515 0.211967 0.589986 0.048 Uiso 1 1 calc R U . . .
B1 B 0.8142(4) 0.34808(16) 1.0396(4) 0.0319(12) Uani 1 1 d D . . . .
H4 H 0.899(3) 0.2747(18) 0.748(3) 0.029(12) Uiso 1 1 d . . . . .
H3 H 0.672(4) 0.183(2) 0.628(4) 0.064(17) Uiso 1 1 d . . . . .
C41 C 0.8063(12) 0.2764(3) 1.0676(10) 0.0291(16) Uani 0.326(9) 1 d DG U P A 1
C42 C 0.8853(10) 0.2441(5) 1.1472(10) 0.0429(19) Uani 0.326(9) 1 d G U P A 1
H42A H 0.945736 0.264860 1.196186 0.051 Uiso 0.326(9) 1 calc R U P A 1
C43 C 0.8760(11) 0.1815(4) 1.1551(10) 0.046(2) Uani 0.326(9) 1 d G U P A 1
H43A H 0.930010 0.159426 1.209521 0.055 Uiso 0.326(9) 1 calc R U P A 1
C44 C 0.7876(12) 0.1512(2) 1.0835(11) 0.048(2) Uani 0.326(9) 1 d G U P A 1
H44A H 0.781265 0.108363 1.088877 0.058 Uiso 0.326(9) 1 calc R U P A 1
C45 C 0.7086(11) 0.1835(4) 1.0039(10) 0.042(2) Uani 0.326(9) 1 d G U P A 1
H45A H 0.648246 0.162733 0.954898 0.050 Uiso 0.326(9) 1 calc R U P A 1
C46 C 0.7180(11) 0.2461(4) 0.9960(9) 0.0321(16) Uani 0.326(9) 1 d G U P A 1
H46A H 0.663971 0.268167 0.941560 0.038 Uiso 0.326(9) 1 calc R U P A 1
C41A C 0.7772(5) 0.27521(16) 1.0357(5) 0.0291(16) Uani 0.674(9) 1 d DG . P A 2
C42A C 0.8490(4) 0.2360(2) 1.1087(5) 0.0429(19) Uani 0.674(9) 1 d G . P A 2
H42B H 0.915035 0.250977 1.158026 0.051 Uiso 0.674(9) 1 calc R U P A 2
C43A C 0.8242(5) 0.17484(19) 1.1094(5) 0.046(2) Uani 0.674(9) 1 d G . P A 2
H43B H 0.873233 0.148036 1.159287 0.055 Uiso 0.674(9) 1 calc R U P A 2
C44A C 0.7275(6) 0.15291(14) 1.0372(5) 0.048(2) Uani 0.674(9) 1 d G . P A 2
H44B H 0.710540 0.111115 1.037681 0.058 Uiso 0.674(9) 1 calc R U P A 2
C45A C 0.6557(5) 0.1921(2) 0.9642(5) 0.042(2) Uani 0.674(9) 1 d G . P A 2
H45B H 0.589646 0.177136 0.914814 0.050 Uiso 0.674(9) 1 calc R U P A 2
C46A C 0.6805(5) 0.25327(19) 0.9634(5) 0.0321(16) Uani 0.674(9) 1 d G . P A 2
H46B H 0.631445 0.280077 0.913551 0.038 Uiso 0.674(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 177.64(12) . . ?
O1 Mn1 N1 90.17(12) . . ?
O2 Mn1 N1 87.77(12) . . ?
O1 Mn1 N2 88.80(12) . . ?
O2 Mn1 N2 92.70(12) . . ?
N1 Mn1 N2 100.04(14) . . ?
O1 Mn1 N4 86.47(13) . . ?
O2 Mn1 N4 92.36(13) . . ?
N1 Mn1 N4 89.91(15) . . ?
N2 Mn1 N4 169.01(14) . . ?
O1 Mn1 N3 92.00(13) . . ?
O2 Mn1 N3 89.90(13) . . ?
N1 Mn1 N3 172.41(14) . . ?
N2 Mn1 N3 87.28(14) . . ?
N4 Mn1 N3 82.97(15) . . ?
C1 O1 Mn1 124.6(2) . . ?
O1 C1 C2 119.5(4) . . ?
O1 C1 C6 123.6(3) . . ?
C2 C1 C6 116.8(4) . . ?
C8 O2 Mn1 124.5(2) . . ?
F2 C11 C12 119.6(5) . . ?
F2 C11 C10 118.2(4) . . ?
C12 C11 C10 122.1(4) . . ?
C7 N2 C15 116.9(3) . . ?
C7 N2 Mn1 124.1(3) . . ?
C15 N2 Mn1 118.1(3) . . ?
C28 C23 C24 113.9(4) . . ?
C28 C23 B1 122.0(4) . . ?
C24 C23 B1 124.0(4) . . ?
N3 C17 C16 112.4(3) . . ?
N3 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.9 . . ?
C15 C16 C17 115.2(4) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C18 N3 C17 110.2(3) . . ?
C18 N3 Mn1 108.0(3) . . ?
C17 N3 Mn1 118.9(3) . . ?
C18 N3 H3 109(3) . . ?
C17 N3 H3 113(3) . . ?
Mn1 N3 H3 96(3) . . ?
C19 N4 C20 111.2(4) . . ?
C19 N4 Mn1 107.7(3) . . ?
C20 N4 Mn1 117.8(3) . . ?
C19 N4 H4 105(3) . . ?
C20 N4 H4 110(3) . . ?
Mn1 N4 H4 105(3) . . ?
C2 C3 C4 118.4(4) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C36 C37 C38 119.7(4) . . ?
C36 C37 H37A 120.1 . . ?
C38 C37 H37A 120.2 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 C14 118.9(4) . . ?
C8 C13 C14 119.7(4) . . ?
C37 C36 C35 123.6(4) . . ?
C37 C36 H36A 118.2 . . ?
C35 C36 H36A 118.2 . . ?
C30 C31 C32 120.6(4) . . ?
C30 C31 H31A 119.7 . . ?
C32 C31 H31A 119.7 . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
C14 N1 C22 117.2(4) . . ?
C14 N1 Mn1 122.9(3) . . ?
C22 N1 Mn1 119.5(3) . . ?
C26 C27 C28 120.3(5) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
C34 C29 C30 114.0(4) . . ?
C34 C29 B1 122.7(4) . . ?
C30 C29 B1 123.2(4) . . ?
C5 C6 C1 120.0(4) . . ?
C5 C6 C7 118.6(4) . . ?
C1 C6 C7 120.9(4) . . ?
C25 C26 C27 118.3(5) . . ?
C25 C26 H26A 120.9 . . ?
C27 C26 H26A 120.9 . . ?
C22 C21 C20 116.9(4) . . ?
C22 C21 H21A 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C20 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C33 C32 C31 118.5(4) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
N2 C7 C6 124.8(4) . . ?
N2 C7 H7A 117.6 . . ?
C6 C7 H7A 117.6 . . ?
C36 C35 C40 114.4(4) . . ?
C36 C35 B1 120.8(4) . . ?
C40 C35 B1 124.5(4) . . ?
N1 C14 C13 125.3(4) . . ?
N1 C14 H14A 117.4 . . ?
C13 C14 H14A 117.4 . . ?
C11 C12 C13 118.9(4) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C31 C30 C29 123.6(4) . . ?
C31 C30 H30A 118.2 . . ?
C29 C30 H30A 118.2 . . ?
C3 C2 C1 123.0(4) . . ?
C3 C2 Br1 119.2(3) . . ?
C1 C2 Br1 117.9(3) . . ?
C25 C24 C23 123.3(4) . . ?
C25 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C27 C28 C23 123.4(5) . . ?
C27 C28 H28A 118.3 . . ?
C23 C28 H28A 118.3 . . ?
O2 C8 C9 119.7(4) . . ?
O2 C8 C13 123.4(4) . . ?
C9 C8 C13 117.0(4) . . ?
C38 C39 C40 120.7(4) . . ?
C38 C39 H39A 119.7 . . ?
C40 C39 H39A 119.7 . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 Br2 120.0(3) . . ?
C8 C9 Br2 118.0(3) . . ?
N4 C20 C21 113.6(4) . . ?
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 . . ?
F1 C4 C5 119.8(4) . . ?
F1 C4 C3 118.4(4) . . ?
C5 C4 C3 121.8(4) . . ?
C39 C40 C35 122.8(4) . . ?
C39 C40 H40A 118.6 . . ?
C35 C40 H40A 118.6 . . ?
N4 C19 C18 109.2(4) . . ?
N4 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
N4 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C26 C25 C24 120.8(5) . . ?
C26 C25 H25A 119.6 . . ?
C24 C25 H25A 119.6 . . ?
N2 C15 C16 109.1(3) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
C33 C34 C29 123.0(4) . . ?
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 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10A 120.4 . . ?
C11 C10 H10A 120.4 . . ?
N3 C18 C19 108.8(4) . . ?
N3 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N3 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N1 C22 C21 110.0(4) . . ?
N1 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N1 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
C41 B1 C23 102.2(6) . . ?
C41 B1 C29 111.2(7) . . ?
C23 B1 C29 109.2(3) . . ?
C41 B1 C35 117.5(6) . . ?
C23 B1 C35 107.2(3) . . ?
C29 B1 C35 109.0(3) . . ?
C23 B1 C41A 116.1(4) . . ?
C29 B1 C41A 110.8(4) . . ?
C35 B1 C41A 104.1(4) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 124.9(8) . . ?
C46 C41 B1 114.5(7) . . ?
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 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 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 116.8(3) . . ?
C46A C41A B1 123.2(3) . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A H42B 120.0 . . ?
C43A 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 1.891(4) . ?
Br2 C9 1.891(4) . ?
Mn1 O1 1.865(2) . ?
Mn1 O2 1.878(2) . ?
Mn1 N1 2.012(4) . ?
Mn1 N2 2.025(3) . ?
Mn1 N4 2.093(4) . ?
Mn1 N3 2.099(4) . ?
F1 C4 1.359(4) . ?
F2 C11 1.356(5) . ?
O1 C1 1.330(5) . ?
C1 C2 1.406(5) . ?
C1 C6 1.409(5) . ?
O2 C8 1.331(4) . ?
C11 C12 1.362(6) . ?
C11 C10 1.376(7) . ?
N2 C7 1.286(5) . ?
N2 C15 1.477(5) . ?
C23 C28 1.393(6) . ?
C23 C24 1.401(6) . ?
C23 B1 1.662(6) . ?
C17 N3 1.491(5) . ?
C17 C16 1.528(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C15 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N3 C18 1.477(5) . ?
N3 H3 0.87(5) . ?
N4 C19 1.481(6) . ?
N4 C20 1.487(6) . ?
N4 H4 0.84(4) . ?
C3 C2 1.368(6) . ?
C3 C4 1.376(6) . ?
C3 H3A 0.9500 . ?
C37 C36 1.385(6) . ?
C37 C38 1.391(6) . ?
C37 H37A 0.9500 . ?
C13 C12 1.404(6) . ?
C13 C8 1.418(6) . ?
C13 C14 1.447(6) . ?
C36 C35 1.398(5) . ?
C36 H36A 0.9500 . ?
C31 C30 1.368(6) . ?
C31 C32 1.380(6) . ?
C31 H31A 0.9500 . ?
C33 C32 1.377(6) . ?
C33 C34 1.392(6) . ?
C33 H33A 0.9500 . ?
N1 C14 1.282(5) . ?
N1 C22 1.478(5) . ?
C27 C26 1.380(7) . ?
C27 C28 1.396(7) . ?
C27 H27A 0.9500 . ?
C29 C34 1.401(6) . ?
C29 C30 1.404(6) . ?
C29 B1 1.659(6) . ?
C6 C5 1.401(5) . ?
C6 C7 1.440(5) . ?
C26 C25 1.364(7) . ?
C26 H26A 0.9500 . ?
C21 C22 1.521(6) . ?
C21 C20 1.516(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C5 C4 1.365(6) . ?
C5 H5A 0.9500 . ?
C32 H32A 0.9500 . ?
C7 H7A 0.9500 . ?
C35 C40 1.406(5) . ?
C35 B1 1.656(6) . ?
C14 H14A 0.9500 . ?
C12 H12A 0.9500 . ?
C30 H30A 0.9500 . ?
C24 C25 1.394(6) . ?
C24 H24A 0.9500 . ?
C28 H28A 0.9500 . ?
C8 C9 1.403(6) . ?
C39 C38 1.372(6) . ?
C39 C40 1.387(6) . ?
C39 H39A 0.9500 . ?
C9 C10 1.371(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C40 H40A 0.9500 . ?
C19 C18 1.501(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C25 H25A 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C34 H34A 0.9500 . ?
C38 H38A 0.9500 . ?
C10 H10A 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
B1 C41 1.643(5) . ?
B1 C41A 1.679(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C41A C42A 1.3900 . ?
C41A C46A 1.3900 . ?
C42A C43A 1.3900 . ?
C42A H42B 0.9500 . ?
C43A C44A 1.3900 . ?
C43A H43B 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44B 0.9500 . ?
C45A C46A 1.3900 . ?
C45A H45B 0.9500 . ?
C46A H46B 0.9500 . ?
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 60.7(3) . . . . ?
N2 Mn1 O1 C1 -39.3(3) . . . . ?
N4 Mn1 O1 C1 150.6(3) . . . . ?
N3 Mn1 O1 C1 -126.5(3) . . . . ?
Mn1 O1 C1 C2 -150.5(3) . . . . ?
Mn1 O1 C1 C6 33.0(5) . . . . ?
N1 Mn1 O2 C8 -42.0(3) . . . . ?
N2 Mn1 O2 C8 58.0(3) . . . . ?
N4 Mn1 O2 C8 -131.8(3) . . . . ?
N3 Mn1 O2 C8 145.2(3) . . . . ?
N3 C17 C16 C15 62.5(5) . . . . ?
C16 C17 N3 C18 179.2(4) . . . . ?
C16 C17 N3 Mn1 -55.4(4) . . . . ?
C38 C37 C36 C35 -1.1(7) . . . . ?
O1 C1 C6 C5 173.6(4) . . . . ?
C2 C1 C6 C5 -3.0(6) . . . . ?
O1 C1 C6 C7 1.6(6) . . . . ?
C2 C1 C6 C7 -174.9(4) . . . . ?
C28 C27 C26 C25 1.4(8) . . . . ?
C1 C6 C5 C4 2.5(6) . . . . ?
C7 C6 C5 C4 174.6(4) . . . . ?
C34 C33 C32 C31 1.2(6) . . . . ?
C30 C31 C32 C33 -0.7(6) . . . . ?
C15 N2 C7 C6 165.5(4) . . . . ?
Mn1 N2 C7 C6 -3.3(6) . . . . ?
C5 C6 C7 N2 171.8(4) . . . . ?
C1 C6 C7 N2 -16.2(6) . . . . ?
C37 C36 C35 C40 -1.6(6) . . . . ?
C37 C36 C35 B1 -175.1(4) . . . . ?
C22 N1 C14 C13 161.7(4) . . . . ?
Mn1 N1 C14 C13 -11.6(6) . . . . ?
C12 C13 C14 N1 173.3(4) . . . . ?
C8 C13 C14 N1 -16.8(6) . . . . ?
F2 C11 C12 C13 179.7(4) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C8 C13 C12 C11 0.3(6) . . . . ?
C14 C13 C12 C11 170.1(4) . . . . ?
C32 C31 C30 C29 -1.0(7) . . . . ?
C34 C29 C30 C31 2.0(6) . . . . ?
B1 C29 C30 C31 -178.4(4) . . . . ?
C4 C3 C2 C1 0.8(6) . . . . ?
C4 C3 C2 Br1 -178.9(3) . . . . ?
O1 C1 C2 C3 -175.3(4) . . . . ?
C6 C1 C2 C3 1.4(6) . . . . ?
O1 C1 C2 Br1 4.3(5) . . . . ?
C6 C1 C2 Br1 -179.0(3) . . . . ?
C28 C23 C24 C25 0.6(7) . . . . ?
B1 C23 C24 C25 176.3(4) . . . . ?
C26 C27 C28 C23 -0.4(8) . . . . ?
C24 C23 C28 C27 -0.6(7) . . . . ?
B1 C23 C28 C27 -176.4(4) . . . . ?
Mn1 O2 C8 C9 -153.6(3) . . . . ?
Mn1 O2 C8 C13 28.2(5) . . . . ?
C12 C13 C8 O2 179.0(4) . . . . ?
C14 C13 C8 O2 9.3(6) . . . . ?
C12 C13 C8 C9 0.7(6) . . . . ?
C14 C13 C8 C9 -169.0(4) . . . . ?
O2 C8 C9 C10 -179.7(4) . . . . ?
C13 C8 C9 C10 -1.4(6) . . . . ?
O2 C8 C9 Br2 -1.1(5) . . . . ?
C13 C8 C9 Br2 177.3(3) . . . . ?
C19 N4 C20 C21 -178.5(4) . . . . ?
Mn1 N4 C20 C21 -53.5(5) . . . . ?
C22 C21 C20 N4 62.8(5) . . . . ?
C6 C5 C4 F1 178.8(4) . . . . ?
C6 C5 C4 C3 -0.2(7) . . . . ?
C2 C3 C4 F1 179.6(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C38 C39 C40 C35 -1.3(7) . . . . ?
C36 C35 C40 C39 2.9(6) . . . . ?
B1 C35 C40 C39 176.1(4) . . . . ?
C20 N4 C19 C18 170.9(4) . . . . ?
Mn1 N4 C19 C18 40.4(4) . . . . ?
C27 C26 C25 C24 -1.4(8) . . . . ?
C23 C24 C25 C26 0.4(8) . . . . ?
C7 N2 C15 C16 -100.8(4) . . . . ?
Mn1 N2 C15 C16 68.6(4) . . . . ?
C17 C16 C15 N2 -68.1(5) . . . . ?
C32 C33 C34 C29 -0.2(6) . . . . ?
C30 C29 C34 C33 -1.4(6) . . . . ?
B1 C29 C34 C33 179.0(4) . . . . ?
C40 C39 C38 C37 -1.6(8) . . . . ?
C36 C37 C38 C39 2.8(7) . . . . ?
C8 C9 C10 C11 1.0(7) . . . . ?
Br2 C9 C10 C11 -177.6(4) . . . . ?
F2 C11 C10 C9 179.6(4) . . . . ?
C12 C11 C10 C9 0.0(8) . . . . ?
C17 N3 C18 C19 171.2(4) . . . . ?
Mn1 N3 C18 C19 39.7(4) . . . . ?
N4 C19 C18 N3 -54.3(5) . . . . ?
C14 N1 C22 C21 -111.1(4) . . . . ?
Mn1 N1 C22 C21 62.4(4) . . . . ?
C20 C21 C22 N1 -65.5(5) . . . . ?
C28 C23 B1 C41 -32.6(8) . . . . ?
C24 C23 B1 C41 152.1(7) . . . . ?
C28 C23 B1 C29 -150.5(4) . . . . ?
C24 C23 B1 C29 34.2(5) . . . . ?
C28 C23 B1 C35 91.6(4) . . . . ?
C24 C23 B1 C35 -83.7(5) . . . . ?
C28 C23 B1 C41A -24.2(6) . . . . ?
C24 C23 B1 C41A 160.4(5) . . . . ?
C34 C29 B1 C41 -7.0(7) . . . . ?
C30 C29 B1 C41 173.4(6) . . . . ?
C34 C29 B1 C23 105.0(4) . . . . ?
C30 C29 B1 C23 -74.6(5) . . . . ?
C34 C29 B1 C35 -138.2(4) . . . . ?
C30 C29 B1 C35 42.2(5) . . . . ?
C34 C29 B1 C41A -24.2(6) . . . . ?
C30 C29 B1 C41A 156.2(4) . . . . ?
C36 C35 B1 C41 73.1(8) . . . . ?
C40 C35 B1 C41 -99.7(8) . . . . ?
C36 C35 B1 C23 -41.1(5) . . . . ?
C40 C35 B1 C23 146.1(4) . . . . ?
C36 C35 B1 C29 -159.2(4) . . . . ?
C40 C35 B1 C29 28.0(5) . . . . ?
C36 C35 B1 C41A 82.4(5) . . . . ?
C40 C35 B1 C41A -90.3(5) . . . . ?
C23 B1 C41 C42 -43.0(11) . . . . ?
C29 B1 C41 C42 73.5(10) . . . . ?
C35 B1 C41 C42 -159.9(7) . . . . ?
C23 B1 C41 C46 145.8(7) . . . . ?
C29 B1 C41 C46 -97.7(9) . . . . ?
C35 B1 C41 C46 28.9(11) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 -170.7(14) . . . . ?
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 171.7(13) . . . . ?
C23 B1 C41A C42A -45.7(6) . . . . ?
C29 B1 C41A C42A 79.7(5) . . . . ?
C35 B1 C41A C42A -163.2(4) . . . . ?
C23 B1 C41A C46A 135.0(4) . . . . ?
C29 B1 C41A C46A -99.6(5) . . . . ?
C35 B1 C41A C46A 17.5(6) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
B1 C41A C42A C43A -179.3(6) . . . . ?
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 179.3(6) . . . . ?
