#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720322.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_7720322
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                 118.517(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6027(6)
_cell_length_b                   21.7734(5)
_cell_length_c                   14.8966(6)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2560
_cell_measurement_theta_min      3.2080
_cell_volume                     4161.7(3)
_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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.981
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18462
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.859
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73317
_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    1.514
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8914
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0486
_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)+(0.0366P)²+7.6048P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6395
_reflns_number_total             8914
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           1_100
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7720322
_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   0.547
_shelx_estimated_absorpt_t_max   0.803
_oxdiff_exptl_absorpt_empirical_full_min 0.831
_oxdiff_exptl_absorpt_empirical_full_max 1.212
_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 0.73131(3) 0.26287(2) 0.34930(3) 0.03047(12) Uani 1 1 d . . . . .
Br2 Br 0.96685(4) 0.12187(2) 1.01921(3) 0.03560(13) Uani 1 1 d . . . . .
Mn1 Mn 0.84559(4) 0.17342(3) 0.67088(4) 0.01674(13) Uani 1 1 d . . . . .
F1 F 0.72931(18) 0.04328(10) 0.21524(16) 0.0302(5) Uani 1 1 d . . . . .
F2 F 1.26645(19) 0.00809(12) 0.99605(19) 0.0441(7) Uani 1 1 d . . . . .
O1 O 0.76533(19) 0.18807(11) 0.53065(19) 0.0188(6) Uani 1 1 d . . . . .
C1 C 0.7629(3) 0.15163(17) 0.4583(3) 0.0177(8) Uani 1 1 d . . . . .
O2 O 0.92989(18) 0.16137(11) 0.81194(18) 0.0190(6) Uani 1 1 d . . . . .
C11 C 1.1830(3) 0.04542(19) 0.9480(3) 0.0318(10) Uani 1 1 d . . . . .
N2 N 0.8131(2) 0.08425(14) 0.6456(2) 0.0187(7) Uani 1 1 d . . . . .
C23 C 0.8705(3) 0.38131(18) 1.1549(3) 0.0251(9) Uani 1 1 d . . . . .
C17 C 0.6983(3) 0.13627(19) 0.7554(3) 0.0267(9) Uani 1 1 d . . . . .
H17A H 0.631549 0.145581 0.754537 0.032 Uiso 1 1 calc R U . . .
H17B H 0.754551 0.139374 0.827011 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6947(3) 0.07084(19) 0.7179(3) 0.0270(9) Uani 1 1 d . . . . .
H16A H 0.637470 0.067784 0.646781 0.032 Uiso 1 1 calc R U . . .
H16B H 0.677865 0.042782 0.760324 0.032 Uiso 1 1 calc R U . . .
N3 N 0.7168(3) 0.18284(15) 0.6925(3) 0.0216(7) Uani 1 1 d . . . . .
N4 N 0.8553(3) 0.26739(15) 0.6882(3) 0.0230(7) Uani 1 1 d . . . . .
C3 C 0.7322(3) 0.14108(18) 0.2829(3) 0.0226(9) Uani 1 1 d . . . . .
H3A H 0.719005 0.159399 0.220000 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5429(3) 0.4311(2) 0.9579(3) 0.0313(10) Uani 1 1 d . . . . .
H37A H 0.503208 0.442234 0.990716 0.038 Uiso 1 1 calc R U . . .
C13 C 1.0710(3) 0.10750(17) 0.8049(3) 0.0210(8) Uani 1 1 d . . . . .
C36 C 0.6393(3) 0.40406(17) 1.0136(3) 0.0203(8) Uani 1 1 d . . . . .
H36A H 0.664370 0.397493 1.084621 0.024 Uiso 1 1 calc R U . . .
C31 C 0.9598(3) 0.4174(2) 0.8961(3) 0.0267(9) Uani 1 1 d . . . . .
H31A H 0.963620 0.455941 0.868103 0.032 Uiso 1 1 calc R U . . .
C33 C 1.0090(3) 0.31217(19) 0.9304(3) 0.0236(9) Uani 1 1 d . . . . .
H33A H 1.047096 0.277733 0.926764 0.028 Uiso 1 1 calc R U . . .
N1 N 0.9745(2) 0.17232(14) 0.6566(2) 0.0184(7) Uani 1 1 d . . . . .
C27 C 0.8968(3) 0.3889(2) 1.3291(3) 0.0411(12) Uani 1 1 d . . . . .
H27A H 0.883013 0.372738 1.380672 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8882(3) 0.35555(18) 0.9856(3) 0.0227(8) Uani 1 1 d . . . . .
C6 C 0.7751(3) 0.08714(17) 0.4688(3) 0.0169(8) Uani 1 1 d . . . . .
C26 C 0.9598(3) 0.4400(2) 1.3501(4) 0.0375(11) Uani 1 1 d . . . . .
H26A H 0.989707 0.459356 1.415104 0.045 Uiso 1 1 calc R U . . .
C21 C 0.9855(3) 0.28203(18) 0.6246(3) 0.0269(9) Uani 1 1 d . . . . .
H21A H 1.042149 0.285297 0.695975 0.032 Uiso 1 1 calc R U . . .
H21B H 1.002476 0.310463 0.582799 0.032 Uiso 1 1 calc R U . . .
C5 C 0.7611(3) 0.05063(18) 0.3853(3) 0.0219(8) Uani 1 1 d . . . . .
H5A H 0.765821 0.007167 0.391411 0.026 Uiso 1 1 calc R U . . .
C32 C 1.0148(3) 0.3679(2) 0.8888(3) 0.0268(9) Uani 1 1 d . . . . .
H32A H 1.056208 0.372006 0.855569 0.032 Uiso 1 1 calc R U . . .
C7 C 0.7881(3) 0.05686(17) 0.5604(3) 0.0185(8) Uani 1 1 d . . . . .
H7A H 0.777625 0.013700 0.557649 0.022 Uiso 1 1 calc R U . . .
C35 C 0.7020(3) 0.38579(16) 0.9709(3) 0.0191(8) Uani 1 1 d . . . . .
C14 C 1.0549(3) 0.13944(17) 0.7136(3) 0.0201(8) Uani 1 1 d . . . . .
H14A H 1.107775 0.135941 0.694041 0.024 Uiso 1 1 calc R U . . .
C12 C 1.1572(3) 0.06838(18) 0.8534(3) 0.0254(9) Uani 1 1 d . . . . .
H12A H 1.197361 0.057891 0.820904 0.030 Uiso 1 1 calc R U . . .
C30 C 0.8991(3) 0.41120(18) 0.9440(3) 0.0242(9) Uani 1 1 d . . . . .
H30A H 0.863112 0.446283 0.948882 0.029 Uiso 1 1 calc R U . . .
C2 C 0.7436(3) 0.17634(17) 0.3639(3) 0.0195(8) Uani 1 1 d . . . . .
C24 C 0.9345(3) 0.4331(2) 1.1780(3) 0.0300(10) Uani 1 1 d . . . . .
H24A H 0.949145 0.449291 1.127048 0.036 Uiso 1 1 calc R U . . .
C28 C 0.8533(3) 0.3605(2) 1.2340(3) 0.0331(10) Uani 1 1 d . . . . .
H28A H 0.810093 0.325565 1.222548 0.040 Uiso 1 1 calc R U . . .
C8 C 1.0109(3) 0.12398(16) 0.8534(3) 0.0184(8) Uani 1 1 d . . . . .
C39 C 0.5614(3) 0.4236(2) 0.8083(3) 0.0332(10) Uani 1 1 d . . . . .
H39A H 0.535085 0.430114 0.737203 0.040 Uiso 1 1 calc R U . . .
C9 C 1.0427(3) 0.09915(18) 0.9508(3) 0.0257(9) Uani 1 1 d . . . . .
C20 C 0.8851(3) 0.30363(18) 0.6211(3) 0.0266(9) Uani 1 1 d . . . . .
H20A H 0.892824 0.347287 0.642057 0.032 Uiso 1 1 calc R U . . .
H20B H 0.828025 0.301016 0.549831 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7406(3) 0.07825(18) 0.2956(3) 0.0217(8) Uani 1 1 d . . . . .
C40 C 0.6575(3) 0.39545(18) 0.8643(3) 0.0250(9) Uani 1 1 d . . . . .
H40A H 0.694612 0.382250 0.830033 0.030 Uiso 1 1 calc R U . . .
C19 C 0.7552(3) 0.28945(19) 0.6782(3) 0.0283(9) Uani 1 1 d . . . . .
H19A H 0.702521 0.291874 0.605090 0.034 Uiso 1 1 calc R U . . .
H19B H 0.764199 0.330985 0.708254 0.034 Uiso 1 1 calc R U . . .
C25 C 0.9774(3) 0.4619(2) 1.2730(4) 0.0350(10) Uani 1 1 d . . . . .
H25A H 1.019688 0.497298 1.284743 0.042 Uiso 1 1 calc R U . . .
C15 C 0.7955(3) 0.04916(18) 0.7209(3) 0.0228(9) Uani 1 1 d . . . . .
H15A H 0.854706 0.055410 0.790255 0.027 Uiso 1 1 calc R U . . .
H15B H 0.790608 0.004779 0.704818 0.027 Uiso 1 1 calc R U . . .
C34 C 0.9465(3) 0.30698(18) 0.9779(3) 0.0208(8) Uani 1 1 d . . . . .
H34A H 0.943562 0.268419 1.006263 0.025 Uiso 1 1 calc R U . . .
C38 C 0.5034(3) 0.4421(2) 0.8541(3) 0.0357(11) Uani 1 1 d . . . . .
H38A H 0.438123 0.461973 0.815645 0.043 Uiso 1 1 calc R U . . .
C10 C 1.1269(3) 0.06024(19) 0.9980(3) 0.0310(10) Uani 1 1 d . . . . .
H10A H 1.146079 0.043871 1.063774 0.037 Uiso 1 1 calc R U . . .
C18 C 0.7194(3) 0.24549(18) 0.7329(3) 0.0276(9) Uani 1 1 d . . . . .
H18A H 0.767873 0.246619 0.807256 0.033 Uiso 1 1 calc R U . . .
H18B H 0.649104 0.257198 0.721400 0.033 Uiso 1 1 calc R U . . .
C22 C 0.9851(3) 0.21681(18) 0.5875(3) 0.0237(9) Uani 1 1 d . . . . .
H22A H 0.926392 0.211799 0.517498 0.028 Uiso 1 1 calc R U . . .
H22B H 1.050778 0.209003 0.585276 0.028 Uiso 1 1 calc R U . . .
B1 B 0.8124(4) 0.34858(16) 1.0397(4) 0.0251(10) Uani 1 1 d D . . . .
H4 H 0.902(4) 0.275(2) 0.752(4) 0.046(14) Uiso 1 1 d . . . . .
H3 H 0.665(4) 0.180(2) 0.628(4) 0.059(16) Uiso 1 1 d . . . . .
C41 C 0.8035(13) 0.2762(3) 1.0661(13) 0.0242(14) Uani 0.279(10) 1 d DG U P A 1
C42 C 0.8820(12) 0.2441(5) 1.1467(12) 0.0342(16) Uani 0.279(10) 1 d G U P A 1
H42A H 0.942251 0.265155 1.195607 0.041 Uiso 0.279(10) 1 calc R U P A 1
C43 C 0.8725(12) 0.1812(5) 1.1558(11) 0.0344(18) Uani 0.279(10) 1 d G U P A 1
H43A H 0.926172 0.159247 1.210894 0.041 Uiso 0.279(10) 1 calc R U P A 1
C44 C 0.7844(14) 0.1504(3) 1.0842(12) 0.0376(19) Uani 0.279(10) 1 d G U P A 1
H44A H 0.777824 0.107395 1.090438 0.045 Uiso 0.279(10) 1 calc R U P A 1
C45 C 0.7058(12) 0.1825(5) 1.0036(11) 0.0355(17) Uani 0.279(10) 1 d G U P A 1
H45A H 0.645555 0.161451 0.954696 0.043 Uiso 0.279(10) 1 calc R U P A 1
C46 C 0.7153(12) 0.2454(5) 0.9945(11) 0.0257(14) Uani 0.279(10) 1 d G U P A 1
H46A H 0.661632 0.267359 0.939408 0.031 Uiso 0.279(10) 1 calc R U P A 1
C41A C 0.7775(4) 0.27491(14) 1.0386(5) 0.0242(14) Uani 0.721(10) 1 d DG . P A 2
C42A C 0.8490(4) 0.23560(19) 1.1123(4) 0.0342(16) Uani 0.721(10) 1 d G . P A 2
H42B H 0.914568 0.250875 1.162316 0.041 Uiso 0.721(10) 1 calc R U P A 2
C43A C 0.8244(5) 0.17395(16) 1.1127(5) 0.0344(18) Uani 0.721(10) 1 d G . P A 2
H43B H 0.873301 0.147089 1.162982 0.041 Uiso 0.721(10) 1 calc R U P A 2
C44A C 0.7284(5) 0.15160(12) 1.0394(5) 0.0376(19) Uani 0.721(10) 1 d G . P A 2
H44B H 0.711682 0.109468 1.039679 0.045 Uiso 0.721(10) 1 calc R U P A 2
C45A C 0.6569(5) 0.19091(18) 0.9658(4) 0.0355(17) Uani 0.721(10) 1 d G . P A 2
H45B H 0.591328 0.175633 0.915709 0.043 Uiso 0.721(10) 1 calc R U P A 2
C46A C 0.6815(4) 0.25256(17) 0.9654(4) 0.0257(14) Uani 0.721(10) 1 d G . P A 2
H46B H 0.632593 0.279420 0.915043 0.031 Uiso 0.721(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 177.62(11) . . ?
O1 Mn1 N2 89.39(12) . . ?
O2 Mn1 N2 92.58(12) . . ?
O1 Mn1 N1 90.18(12) . . ?
O2 Mn1 N1 88.27(12) . . ?
N2 Mn1 N1 96.91(12) . . ?
O1 Mn1 N4 86.52(12) . . ?
O2 Mn1 N4 91.70(12) . . ?
N2 Mn1 N4 171.34(13) . . ?
N1 Mn1 N4 90.74(13) . . ?
O1 Mn1 N3 91.46(12) . . ?
O2 Mn1 N3 89.92(12) . . ?
N2 Mn1 N3 88.48(13) . . ?
N1 Mn1 N3 174.39(13) . . ?
N4 Mn1 N3 84.00(13) . . ?
C1 O1 Mn1 124.4(2) . . ?
O1 C1 C2 120.0(3) . . ?
O1 C1 C6 123.5(3) . . ?
C2 C1 C6 116.5(3) . . ?
C8 O2 Mn1 124.8(2) . . ?
F2 C11 C12 120.0(4) . . ?
F2 C11 C10 118.2(4) . . ?
C12 C11 C10 121.8(4) . . ?
C7 N2 C15 116.0(3) . . ?
C7 N2 Mn1 124.6(3) . . ?
C15 N2 Mn1 118.2(2) . . ?
C28 C23 C24 115.0(4) . . ?
C28 C23 B1 121.5(4) . . ?
C24 C23 B1 123.4(3) . . ?
N3 C17 C16 113.0(3) . . ?
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 . . ?
C17 C16 C15 114.5(3) . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C15 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C18 N3 C17 110.4(3) . . ?
C18 N3 Mn1 107.8(2) . . ?
C17 N3 Mn1 118.8(2) . . ?
C18 N3 H3 109(3) . . ?
C17 N3 H3 109(3) . . ?
Mn1 N3 H3 101(3) . . ?
C19 N4 C20 110.6(3) . . ?
C19 N4 Mn1 107.7(2) . . ?
C20 N4 Mn1 117.8(2) . . ?
C19 N4 H4 105(3) . . ?
C20 N4 H4 108(3) . . ?
Mn1 N4 H4 107(3) . . ?
C2 C3 C4 118.0(4) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C36 C37 C38 120.3(4) . . ?
C36 C37 H37A 119.8 . . ?
C38 C37 H37A 119.8 . . ?
C12 C13 C8 120.7(4) . . ?
C12 C13 C14 118.8(4) . . ?
C8 C13 C14 119.6(3) . . ?
C37 C36 C35 123.3(4) . . ?
C37 C36 H36A 118.3 . . ?
C35 C36 H36A 118.3 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31A 119.9 . . ?
C30 C31 H31A 119.9 . . ?
C32 C33 C34 119.4(4) . . ?
C32 C33 H33A 120.3 . . ?
C34 C33 H33A 120.3 . . ?
C14 N1 C22 117.4(3) . . ?
C14 N1 Mn1 123.1(3) . . ?
C22 N1 Mn1 119.1(2) . . ?
C26 C27 C28 121.3(4) . . ?
C26 C27 H27A 119.3 . . ?
C28 C27 H27A 119.3 . . ?
C34 C29 C30 114.5(3) . . ?
C34 C29 B1 123.0(3) . . ?
C30 C29 B1 122.5(3) . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 C7 118.4(3) . . ?
C1 C6 C7 120.7(3) . . ?
C25 C26 C27 117.3(4) . . ?
C25 C26 H26A 121.3 . . ?
C27 C26 H26A 121.3 . . ?
C20 C21 C22 116.1(3) . . ?
C20 C21 H21A 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21B 108.3 . . ?
H21A C21 H21B 107.4 . . ?
C4 C5 C6 119.3(4) . . ?
C4 C5 H5A 120.4 . . ?
C6 C5 H5A 120.4 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
N2 C7 C6 124.6(3) . . ?
N2 C7 H7A 117.7 . . ?
C6 C7 H7A 117.7 . . ?
C36 C35 C40 114.7(3) . . ?
C36 C35 B1 120.9(3) . . ?
C40 C35 B1 124.0(3) . . ?
N1 C14 C13 125.2(4) . . ?
N1 C14 H14A 117.4 . . ?
C13 C14 H14A 117.4 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C31 C30 C29 123.2(4) . . ?
C31 C30 H30A 118.4 . . ?
C29 C30 H30A 118.4 . . ?
C3 C2 C1 123.3(3) . . ?
C3 C2 Br1 119.4(3) . . ?
C1 C2 Br1 117.3(3) . . ?
C25 C24 C23 122.5(4) . . ?
C25 C24 H24A 118.7 . . ?
C23 C24 H24A 118.7 . . ?
C27 C28 C23 122.6(4) . . ?
C27 C28 H28A 118.7 . . ?
C23 C28 H28A 118.7 . . ?
O2 C8 C9 120.1(3) . . ?
O2 C8 C13 123.3(3) . . ?
C9 C8 C13 116.6(3) . . ?
C38 C39 C40 121.1(4) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C10 C9 C8 122.6(4) . . ?
C10 C9 Br2 119.7(3) . . ?
C8 C9 Br2 117.8(3) . . ?
N4 C20 C21 113.5(3) . . ?
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 . . ?
F1 C4 C5 119.6(3) . . ?
F1 C4 C3 118.0(3) . . ?
C5 C4 C3 122.5(4) . . ?
C39 C40 C35 122.1(4) . . ?
C39 C40 H40A 118.9 . . ?
C35 C40 H40A 118.9 . . ?
N4 C19 C18 108.8(3) . . ?
N4 C19 H19A 109.9 . . ?
C18 C19 H19A 109.9 . . ?
N4 C19 H19B 109.9 . . ?
C18 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C26 C25 C24 121.2(4) . . ?
C26 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
N2 C15 C16 109.4(3) . . ?
N2 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N2 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C29 C34 C33 123.4(4) . . ?
C29 C34 H34A 118.3 . . ?
C33 C34 H34A 118.3 . . ?
C39 C38 C37 118.3(4) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
C9 C10 C11 118.9(4) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N3 C18 C19 108.3(3) . . ?
N3 C18 H18A 110.0 . . ?
C19 C18 H18A 110.0 . . ?
N3 C18 H18B 110.0 . . ?
C19 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
N1 C22 C21 110.0(3) . . ?
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 C35 116.9(7) . . ?
C41 B1 C29 110.6(8) . . ?
C35 B1 C29 109.5(3) . . ?
C41 B1 C23 102.9(7) . . ?
C35 B1 C23 107.2(3) . . ?
C29 B1 C23 109.3(3) . . ?
C35 B1 C41A 105.1(3) . . ?
C29 B1 C41A 110.6(4) . . ?
C23 B1 C41A 114.9(4) . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 124.2(9) . . ?
C46 C41 B1 115.4(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 . . ?
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 118.0(3) . . ?
C46A C41A B1 122.0(3) . . ?
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 1.895(4) . ?
Br2 C9 1.893(4) . ?
Mn1 O1 1.871(3) . ?
Mn1 O2 1.879(2) . ?
Mn1 N2 1.991(3) . ?
Mn1 N1 1.993(3) . ?
Mn1 N4 2.059(3) . ?
Mn1 N3 2.064(3) . ?
F1 C4 1.361(4) . ?
F2 C11 1.351(4) . ?
O1 C1 1.325(4) . ?
C1 C2 1.403(5) . ?
C1 C6 1.415(5) . ?
O2 C8 1.321(4) . ?
C11 C12 1.368(6) . ?
C11 C10 1.383(6) . ?
N2 C7 1.287(5) . ?
N2 C15 1.478(5) . ?
C23 C28 1.394(6) . ?
C23 C24 1.398(6) . ?
C23 B1 1.667(6) . ?
C17 N3 1.490(5) . ?
C17 C16 1.522(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C16 C15 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N3 C18 1.484(5) . ?
N3 H3 0.89(5) . ?
N4 C19 1.477(5) . ?
N4 C20 1.491(5) . ?
N4 H4 0.89(5) . ?
C3 C2 1.371(5) . ?
C3 C4 1.378(5) . ?
C3 H3A 0.9500 . ?
C37 C36 1.379(5) . ?
C37 C38 1.390(6) . ?
C37 H37A 0.9500 . ?
C13 C12 1.401(5) . ?
C13 C8 1.424(5) . ?
C13 C14 1.443(5) . ?
C36 C35 1.400(5) . ?
C36 H36A 0.9500 . ?
C31 C32 1.379(6) . ?
C31 C30 1.385(5) . ?
C31 H31A 0.9500 . ?
C33 C32 1.383(6) . ?
C33 C34 1.402(5) . ?
C33 H33A 0.9500 . ?
N1 C14 1.288(5) . ?
N1 C22 1.474(5) . ?
C27 C26 1.382(7) . ?
C27 C28 1.389(6) . ?
C27 H27A 0.9500 . ?
C29 C34 1.396(5) . ?
C29 C30 1.405(5) . ?
C29 B1 1.658(6) . ?
C6 C5 1.406(5) . ?
C6 C7 1.444(5) . ?
C26 C25 1.376(6) . ?
C26 H26A 0.9500 . ?
C21 C20 1.517(6) . ?
C21 C22 1.523(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C5 C4 1.362(5) . ?
C5 H5A 0.9500 . ?
C32 H32A 0.9500 . ?
C7 H7A 0.9500 . ?
C35 C40 1.415(5) . ?
C35 B1 1.652(6) . ?
C14 H14A 0.9500 . ?
C12 H12A 0.9500 . ?
C30 H30A 0.9500 . ?
C24 C25 1.393(6) . ?
C24 H24A 0.9500 . ?
C28 H28A 0.9500 . ?
C8 C9 1.404(5) . ?
C39 C38 1.376(6) . ?
C39 C40 1.386(6) . ?
C39 H39A 0.9500 . ?
C9 C10 1.378(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C40 H40A 0.9500 . ?
C19 C18 1.504(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 1.644(5) . ?
B1 C41A 1.681(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
N2 Mn1 O1 C1 -38.8(3) . . . . ?
N1 Mn1 O1 C1 58.1(3) . . . . ?
N4 Mn1 O1 C1 148.8(3) . . . . ?
N3 Mn1 O1 C1 -127.3(3) . . . . ?
Mn1 O1 C1 C2 -150.4(3) . . . . ?
Mn1 O1 C1 C6 32.2(5) . . . . ?
N2 Mn1 O2 C8 56.0(3) . . . . ?
N1 Mn1 O2 C8 -40.9(3) . . . . ?
N4 Mn1 O2 C8 -131.5(3) . . . . ?
N3 Mn1 O2 C8 144.5(3) . . . . ?
N3 C17 C16 C15 61.9(5) . . . . ?
C16 C17 N3 C18 180.0(3) . . . . ?
C16 C17 N3 Mn1 -54.9(4) . . . . ?
C38 C37 C36 C35 -0.6(6) . . . . ?
O1 C1 C6 C5 173.5(3) . . . . ?
C2 C1 C6 C5 -4.1(5) . . . . ?
O1 C1 C6 C7 1.8(5) . . . . ?
C2 C1 C6 C7 -175.8(3) . . . . ?
C28 C27 C26 C25 0.2(7) . . . . ?
C1 C6 C5 C4 3.1(5) . . . . ?
C7 C6 C5 C4 175.0(3) . . . . ?
C30 C31 C32 C33 -0.4(6) . . . . ?
C34 C33 C32 C31 0.8(6) . . . . ?
C15 N2 C7 C6 164.3(3) . . . . ?
Mn1 N2 C7 C6 -3.2(5) . . . . ?
C5 C6 C7 N2 171.9(3) . . . . ?
C1 C6 C7 N2 -16.3(5) . . . . ?
C37 C36 C35 C40 -1.9(6) . . . . ?
C37 C36 C35 B1 -175.0(4) . . . . ?
C22 N1 C14 C13 160.8(3) . . . . ?
Mn1 N1 C14 C13 -11.0(5) . . . . ?
C12 C13 C14 N1 173.6(4) . . . . ?
C8 C13 C14 N1 -17.2(6) . . . . ?
F2 C11 C12 C13 -179.4(4) . . . . ?
C10 C11 C12 C13 -0.7(6) . . . . ?
C8 C13 C12 C11 0.6(6) . . . . ?
C14 C13 C12 C11 169.7(4) . . . . ?
C32 C31 C30 C29 -1.1(6) . . . . ?
C34 C29 C30 C31 2.0(6) . . . . ?
B1 C29 C30 C31 -178.2(4) . . . . ?
C4 C3 C2 C1 -0.2(5) . . . . ?
C4 C3 C2 Br1 -179.4(3) . . . . ?
O1 C1 C2 C3 -175.0(3) . . . . ?
C6 C1 C2 C3 2.7(5) . . . . ?
O1 C1 C2 Br1 4.2(4) . . . . ?
C6 C1 C2 Br1 -178.1(2) . . . . ?
C28 C23 C24 C25 -0.2(6) . . . . ?
B1 C23 C24 C25 176.2(4) . . . . ?
C26 C27 C28 C23 0.4(7) . . . . ?
C24 C23 C28 C27 -0.3(6) . . . . ?
B1 C23 C28 C27 -176.8(4) . . . . ?
Mn1 O2 C8 C9 -154.4(3) . . . . ?
Mn1 O2 C8 C13 26.7(5) . . . . ?
C12 C13 C8 O2 178.9(3) . . . . ?
C14 C13 C8 O2 9.9(5) . . . . ?
C12 C13 C8 C9 0.0(5) . . . . ?
C14 C13 C8 C9 -169.0(3) . . . . ?
O2 C8 C9 C10 -179.6(4) . . . . ?
C13 C8 C9 C10 -0.6(6) . . . . ?
O2 C8 C9 Br2 -0.7(5) . . . . ?
C13 C8 C9 Br2 178.3(3) . . . . ?
C19 N4 C20 C21 -178.0(3) . . . . ?
Mn1 N4 C20 C21 -53.5(4) . . . . ?
C22 C21 C20 N4 62.7(5) . . . . ?
C6 C5 C4 F1 178.5(3) . . . . ?
C6 C5 C4 C3 -0.5(6) . . . . ?
C2 C3 C4 F1 180.0(3) . . . . ?
C2 C3 C4 C5 -1.0(6) . . . . ?
C38 C39 C40 C35 -1.6(6) . . . . ?
C36 C35 C40 C39 3.0(5) . . . . ?
B1 C35 C40 C39 175.9(4) . . . . ?
C20 N4 C19 C18 170.7(3) . . . . ?
Mn1 N4 C19 C18 40.7(4) . . . . ?
C27 C26 C25 C24 -0.7(7) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C7 N2 C15 C16 -100.4(4) . . . . ?
Mn1 N2 C15 C16 67.8(3) . . . . ?
C17 C16 C15 N2 -67.3(4) . . . . ?
C30 C29 C34 C33 -1.5(6) . . . . ?
B1 C29 C34 C33 178.6(4) . . . . ?
C32 C33 C34 C29 0.2(6) . . . . ?
C40 C39 C38 C37 -1.0(7) . . . . ?
C36 C37 C38 C39 2.1(7) . . . . ?
C8 C9 C10 C11 0.6(6) . . . . ?
Br2 C9 C10 C11 -178.3(3) . . . . ?
F2 C11 C10 C9 178.9(4) . . . . ?
C12 C11 C10 C9 0.1(6) . . . . ?
C17 N3 C18 C19 170.9(3) . . . . ?
Mn1 N3 C18 C19 39.7(4) . . . . ?
N4 C19 C18 N3 -54.2(4) . . . . ?
C14 N1 C22 C21 -109.4(4) . . . . ?
Mn1 N1 C22 C21 62.7(4) . . . . ?
C20 C21 C22 N1 -65.9(4) . . . . ?
C36 C35 B1 C41 73.8(9) . . . . ?
C40 C35 B1 C41 -98.6(9) . . . . ?
C36 C35 B1 C29 -159.5(3) . . . . ?
C40 C35 B1 C29 28.1(5) . . . . ?
C36 C35 B1 C23 -41.0(4) . . . . ?
C40 C35 B1 C23 146.6(3) . . . . ?
C36 C35 B1 C41A 81.7(5) . . . . ?
C40 C35 B1 C41A -90.8(5) . . . . ?
C34 C29 B1 C41 -8.2(8) . . . . ?
C30 C29 B1 C41 172.0(7) . . . . ?
C34 C29 B1 C35 -138.4(4) . . . . ?
C30 C29 B1 C35 41.8(5) . . . . ?
C34 C29 B1 C23 104.5(4) . . . . ?
C30 C29 B1 C23 -75.4(4) . . . . ?
C34 C29 B1 C41A -23.1(5) . . . . ?
C30 C29 B1 C41A 157.1(4) . . . . ?
C28 C23 B1 C41 -32.9(9) . . . . ?
C24 C23 B1 C41 150.9(8) . . . . ?
C28 C23 B1 C35 90.9(4) . . . . ?
C24 C23 B1 C35 -85.2(4) . . . . ?
C28 C23 B1 C29 -150.5(4) . . . . ?
C24 C23 B1 C29 33.4(5) . . . . ?
C28 C23 B1 C41A -25.4(6) . . . . ?
C24 C23 B1 C41A 158.4(4) . . . . ?
C35 B1 C41 C42 -158.6(8) . . . . ?
C29 B1 C41 C42 75.2(11) . . . . ?
C23 B1 C41 C42 -41.5(12) . . . . ?
C35 B1 C41 C46 28.8(13) . . . . ?
C29 B1 C41 C46 -97.4(10) . . . . ?
C23 B1 C41 C46 145.9(8) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 -172.3(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 172.9(15) . . . . ?
C35 B1 C41A C42A -162.4(3) . . . . ?
C29 B1 C41A C42A 79.6(4) . . . . ?
C23 B1 C41A C42A -44.8(5) . . . . ?
C35 B1 C41A C46A 19.3(5) . . . . ?
C29 B1 C41A C46A -98.8(4) . . . . ?
C23 B1 C41A C46A 136.9(4) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
B1 C41A C42A C43A -178.4(5) . . . . ?
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 178.3(6) . . . . ?
