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#$Date: 2022-10-07 04:09:40 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061708.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_7061708
loop_
_publ_author_name
'Tiunova, A. V.'
'Kazakova, A. V.'
'Korchagin, D. V.'
'Shilov, G. V.'
'Zakharov, K. V.'
'Vasiliev, A. N.'
'Yagubskii, E. B.'
_publ_section_title
;
 The effect of fluorine substituents on the crystal structure and spin
 crossover behavior of the cation [MnIII(3,5-diHal-sal2323)]+ complex
 family with BPh4 anions
;
_journal_issue                   35
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16880
_journal_page_last               16888
_journal_paper_doi               10.1039/D2NJ02872G
_journal_volume                  46
_journal_year                    2022
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.719(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3588(9)
_cell_length_b                   22.9189(12)
_cell_length_c                   14.4698(9)
_cell_measurement_reflns_used    3802
_cell_measurement_temperature    240.0(1)
_cell_measurement_theta_max      29.0950
_cell_measurement_theta_min      2.8309
_cell_volume                     4253.4(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_diffrn_ambient_temperature      240.0(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.320
_diffrn_reflns_theta_min         2.837
_exptl_absorpt_coefficient_mu    2.241
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_description       prism
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0479
_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)+(0.0103P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0799
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5011
_reflns_number_total             8628
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           5_240
_cod_depositor_comments
'Adding full bibliography for 7061703--7061711.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7061708
_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.
;
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
Mn1 Mn 0.83330(4) 0.17593(2) 0.14640(4) 0.03406(15) Uani 1 1 d . . . . .
Br2 Br 0.42403(3) 0.02699(2) -0.30286(3) 0.06376(16) Uani 1 1 d . . . . .
Br1 Br 1.33857(3) 0.03578(2) 0.27166(4) 0.06881(16) Uani 1 1 d . . . . .
F1 F 1.15446(15) 0.23482(9) 0.23211(16) 0.0563(6) Uani 1 1 d . . . . .
O1 O 0.97622(17) 0.18947(10) 0.20974(16) 0.0349(6) Uani 1 1 d . . . . .
O2 O 0.68926(17) 0.16402(11) 0.08258(16) 0.0412(7) Uani 1 1 d . . . . .
N1 N 0.8655(2) 0.08925(13) 0.1941(2) 0.0368(8) Uani 1 1 d . . . . .
N2 N 0.8221(2) 0.18435(13) -0.0033(2) 0.0365(8) Uani 1 1 d . . . . .
F2 F 0.52356(18) 0.10280(13) 0.06600(17) 0.0889(10) Uani 1 1 d . . . . .
C1 C 1.0425(3) 0.09174(16) 0.2151(2) 0.0319(9) Uani 1 1 d . . . . .
C2 C 1.0500(3) 0.15282(16) 0.2160(2) 0.0314(9) Uani 1 1 d . . . . .
C3 C 1.1458(3) 0.17572(16) 0.2303(3) 0.0345(9) Uani 1 1 d . . . . .
C6 C 1.1291(3) 0.05704(16) 0.2323(2) 0.0393(10) Uani 1 1 d . . . . .
H6A H 1.124023 0.016620 0.233484 0.047 Uiso 1 1 calc R U . . .
N3 N 0.8222(2) 0.18953(15) 0.2910(2) 0.0422(9) Uani 1 1 d . . . . .
N4 N 0.8224(3) 0.27139(15) 0.1437(2) 0.0430(9) Uani 1 1 d . . . . .
C13 C 0.5967(3) 0.09784(16) -0.1757(3) 0.0412(10) Uani 1 1 d . . . . .
H13A H 0.612748 0.096558 -0.231194 0.049 Uiso 1 1 calc R U . . .
C5 C 1.2211(3) 0.08243(18) 0.2473(3) 0.0422(10) Uani 1 1 d . . . . .
C4 C 1.2302(3) 0.14273(17) 0.2455(2) 0.0399(10) Uani 1 1 d . . . . .
H4A H 1.292242 0.160050 0.254364 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6613(3) 0.12952(15) -0.0859(2) 0.0340(9) Uani 1 1 d . . . . .
C12 C 0.5113(3) 0.06923(17) -0.1819(3) 0.0442(10) Uani 1 1 d . . . . .
C9 C 0.6364(3) 0.13292(17) -0.0026(3) 0.0380(10) Uani 1 1 d . . . . .
C23 C 0.9754(3) -0.14032(17) 0.3932(2) 0.0387(10) Uani 1 1 d . . . . .
C41 C 0.9659(3) -0.11085(16) 0.2088(3) 0.0432(10) Uani 1 1 d . . . . .
C15 C 0.7920(3) 0.05858(17) 0.2233(3) 0.0456(10) Uani 1 1 d . . . . .
H15A H 0.808852 0.017342 0.232753 0.055 Uiso 1 1 calc R U . . .
H15B H 0.721422 0.062705 0.168647 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7489(3) 0.16168(15) -0.0845(3) 0.0384(10) Uani 1 1 d . . . . .
H14A H 0.752222 0.166186 -0.146853 0.046 Uiso 1 1 calc R U . . .
C7 C 0.9515(3) 0.06377(16) 0.2143(2) 0.0397(10) Uani 1 1 d . . . . .
H7A H 0.956204 0.024142 0.229575 0.048 Uiso 1 1 calc R U . . .
C22 C 0.8942(3) 0.22487(17) -0.0184(3) 0.0456(11) Uani 1 1 d . . . . .
H22A H 0.887314 0.220556 -0.087912 0.055 Uiso 1 1 calc R U . . .
H22B H 0.965560 0.215648 0.030205 0.055 Uiso 1 1 calc R U . . .
C24 C 0.9603(3) -0.18515(17) 0.4507(2) 0.0398(10) Uani 1 1 d . . . . .
H24A H 0.981760 -0.222676 0.444805 0.048 Uiso 1 1 calc R U . . .
C25 C 0.9146(3) -0.17595(19) 0.5164(2) 0.0464(11) Uani 1 1 d . . . . .
H25A H 0.908091 -0.206903 0.554622 0.056 Uiso 1 1 calc R U . . .
C35 C 1.0195(4) -0.21813(19) 0.2777(4) 0.0604(13) Uani 1 1 d . . . . .
B1 B 1.0287(4) -0.1501(2) 0.3137(3) 0.0421(12) Uani 1 1 d . . . . .
C19 C 0.8414(3) 0.29029(18) 0.2488(3) 0.0546(12) Uani 1 1 d . . . . .
H19A H 0.816386 0.329879 0.246073 0.066 Uiso 1 1 calc R U . . .
H19B H 0.915574 0.289710 0.294757 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8589(3) -0.09893(18) 0.1653(3) 0.0597(13) Uani 1 1 d . . . . .
H42A H 0.821779 -0.111181 0.200440 0.072 Uiso 1 1 calc R U . . .
C16 C 0.7993(3) 0.08431(18) 0.3233(3) 0.0519(12) Uani 1 1 d . . . . .
H16A H 0.759962 0.059560 0.347583 0.062 Uiso 1 1 calc R U . . .
H16B H 0.871596 0.083113 0.375090 0.062 Uiso 1 1 calc R U . . .
C29 C 1.1499(3) -0.12770(18) 0.3673(3) 0.0449(11) Uani 1 1 d . . . . .
C20 C 0.8898(3) 0.30373(17) 0.1074(3) 0.0487(11) Uani 1 1 d . . . . .
H20A H 0.962292 0.295848 0.154215 0.058 Uiso 1 1 calc R U . . .
H20B H 0.878176 0.345265 0.110009 0.058 Uiso 1 1 calc R U . . .
C21 C 0.8693(3) 0.28743(17) -0.0019(3) 0.0506(11) Uani 1 1 d . . . . .
H21A H 0.909793 0.313355 -0.022820 0.061 Uiso 1 1 calc R U . . .
H21B H 0.796297 0.294654 -0.047611 0.061 Uiso 1 1 calc R U . . .
C27 C 0.8929(3) -0.0758(2) 0.4702(3) 0.0543(12) Uani 1 1 d . . . . .
H27A H 0.870527 -0.038472 0.475888 0.065 Uiso 1 1 calc R U . . .
C28 C 0.9400(3) -0.08549(18) 0.4070(3) 0.0480(11) Uani 1 1 d . . . . .
H28A H 0.948824 -0.053874 0.371384 0.058 Uiso 1 1 calc R U . . .
C17 C 0.7601(3) 0.14631(19) 0.3162(3) 0.0513(12) Uani 1 1 d . . . . .
H17A H 0.688213 0.148066 0.263547 0.062 Uiso 1 1 calc R U . . .
H17B H 0.761475 0.156862 0.381747 0.062 Uiso 1 1 calc R U . . .
C30 C 1.1798(3) -0.07436(19) 0.4176(3) 0.0551(12) Uani 1 1 d . . . . .
H30A H 1.129583 -0.052475 0.426076 0.066 Uiso 1 1 calc R U . . .
C34 C 1.2302(4) -0.1575(2) 0.3588(3) 0.0609(13) Uani 1 1 d . . . . .
H34A H 1.215436 -0.193554 0.325667 0.073 Uiso 1 1 calc R U . . .
C36 C 0.9542(4) -0.2372(2) 0.1768(4) 0.0790(16) Uani 1 1 d . . . . .
H36A H 0.915615 -0.209573 0.127229 0.095 Uiso 1 1 calc R U . . .
C11 C 0.4849(3) 0.07050(18) -0.1007(3) 0.0543(12) Uani 1 1 d . . . . .
H11A H 0.426754 0.050599 -0.104656 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7853(3) 0.24985(19) 0.2894(3) 0.0558(12) Uani 1 1 d . . . . .
H18A H 0.798932 0.261555 0.358790 0.067 Uiso 1 1 calc R U . . .
H18B H 0.710760 0.251960 0.245529 0.067 Uiso 1 1 calc R U . . .
C46 C 1.0145(3) -0.09197(17) 0.1492(3) 0.0530(12) Uani 1 1 d . . . . .
H46A H 1.085538 -0.098862 0.173636 0.064 Uiso 1 1 calc R U . . .
C33 C 1.3315(4) -0.1362(2) 0.3974(3) 0.0794(16) Uani 1 1 d . . . . .
H33A H 1.382413 -0.157852 0.389887 0.095 Uiso 1 1 calc R U . . .
C10 C 0.5474(3) 0.1021(2) -0.0144(3) 0.0538(12) Uani 1 1 d . . . . .
C32 C 1.3563(4) -0.0832(3) 0.4466(3) 0.0785(17) Uani 1 1 d . . . . .
H32A H 1.424013 -0.068937 0.473168 0.094 Uiso 1 1 calc R U . . .
C31 C 1.2802(4) -0.0516(2) 0.4563(3) 0.0732(16) Uani 1 1 d . . . . .
H31A H 1.295454 -0.015256 0.488377 0.088 Uiso 1 1 calc R U . . .
C26 C 0.8788(3) -0.1214(2) 0.5252(3) 0.0526(12) Uani 1 1 d . . . . .
H26A H 0.846092 -0.115391 0.567152 0.063 Uiso 1 1 calc R U . . .
C43 C 0.8053(4) -0.0695(2) 0.0714(3) 0.0844(18) Uani 1 1 d . . . . .
H43A H 0.734240 -0.062157 0.045576 0.101 Uiso 1 1 calc R U . . .
C38 C 1.0688(6) -0.3230(4) 0.3194(6) 0.117(3) Uani 1 1 d . . . . .
H38A H 1.106629 -0.351773 0.366654 0.140 Uiso 1 1 calc R U . . .
C37 C 1.0770(4) -0.2616(2) 0.3464(5) 0.0946(19) Uani 1 1 d . . . . .
H37A H 1.123289 -0.250809 0.413448 0.114 Uiso 1 1 calc R U . . .
C39 C 1.0028(6) -0.3348(4) 0.2216(8) 0.146(4) Uani 1 1 d . . . . .
H39A H 0.996175 -0.373807 0.202149 0.175 Uiso 1 1 calc R U . . .
C45 C 0.9619(4) -0.0637(2) 0.0558(3) 0.0757(16) Uani 1 1 d . . . . .
H45A H 0.997364 -0.052694 0.018392 0.091 Uiso 1 1 calc R U . . .
C44 C 0.8576(5) -0.0515(2) 0.0176(3) 0.094(2) Uani 1 1 d . . . . .
H44A H 0.822894 -0.031180 -0.044207 0.113 Uiso 1 1 calc R U . . .
C40 C 0.9444(5) -0.2963(3) 0.1472(6) 0.119(3) Uani 1 1 d . . . . .
H40A H 0.900140 -0.308194 0.080174 0.143 Uiso 1 1 calc R U . . .
H1 H 0.885(2) 0.1871(13) 0.334(2) 0.024(10) Uiso 1 1 d . . . . .
H2 H 0.761(3) 0.2751(16) 0.104(2) 0.056(14) Uiso 1 1 d . . . . .
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 178.80(11) . . ?
O1 Mn1 N1 87.99(11) . . ?
O2 Mn1 N1 93.18(11) . . ?
O1 Mn1 N2 92.79(11) . . ?
O2 Mn1 N2 87.09(10) . . ?
N1 Mn1 N2 109.31(11) . . ?
O1 Mn1 N3 92.51(11) . . ?
O2 Mn1 N3 87.30(11) . . ?
N1 Mn1 N3 85.39(12) . . ?
N2 Mn1 N3 164.53(12) . . ?
O1 Mn1 N4 84.05(11) . . ?
O2 Mn1 N4 94.75(12) . . ?
N1 Mn1 N4 163.69(11) . . ?
N2 Mn1 N4 85.33(12) . . ?
N3 Mn1 N4 80.78(13) . . ?
C2 O1 Mn1 126.9(2) . . ?
C9 O2 Mn1 125.6(2) . . ?
C7 N1 C15 117.3(3) . . ?
C7 N1 Mn1 124.0(3) . . ?
C15 N1 Mn1 117.9(2) . . ?
C14 N2 C22 117.3(3) . . ?
C14 N2 Mn1 123.9(3) . . ?
C22 N2 Mn1 118.3(2) . . ?
C6 C1 C2 120.4(3) . . ?
C6 C1 C7 118.4(4) . . ?
C2 C1 C7 120.4(3) . . ?
O1 C2 C3 118.4(3) . . ?
O1 C2 C1 125.2(3) . . ?
C3 C2 C1 116.3(3) . . ?
C4 C3 F1 118.9(3) . . ?
C4 C3 C2 124.1(4) . . ?
F1 C3 C2 116.9(3) . . ?
C5 C6 C1 120.2(4) . . ?
C18 N3 C17 112.2(3) . . ?
C18 N3 Mn1 107.3(2) . . ?
C17 N3 Mn1 116.7(2) . . ?
C19 N4 C20 111.5(3) . . ?
C19 N4 Mn1 107.1(2) . . ?
C20 N4 Mn1 116.8(3) . . ?
C12 C13 C8 120.7(4) . . ?
C6 C5 C4 120.8(4) . . ?
C6 C5 Br1 120.4(3) . . ?
C4 C5 Br1 118.9(3) . . ?
C3 C4 C5 118.2(4) . . ?
C9 C8 C13 120.1(3) . . ?
C9 C8 C14 120.9(3) . . ?
C13 C8 C14 118.8(3) . . ?
C13 C12 C11 121.1(4) . . ?
C13 C12 Br2 120.7(3) . . ?
C11 C12 Br2 118.2(3) . . ?
O2 C9 C10 119.6(3) . . ?
O2 C9 C8 124.5(3) . . ?
C10 C9 C8 115.9(3) . . ?
C24 C23 C28 114.3(4) . . ?
C24 C23 B1 123.8(4) . . ?
C28 C23 B1 121.9(4) . . ?
C42 C41 C46 114.4(4) . . ?
C42 C41 B1 124.0(4) . . ?
C46 C41 B1 121.3(4) . . ?
N1 C15 C16 109.6(3) . . ?
N2 C14 C8 124.5(3) . . ?
N1 C7 C1 125.1(4) . . ?
N2 C22 C21 109.8(3) . . ?
C25 C24 C23 122.7(4) . . ?
C26 C25 C24 120.6(4) . . ?
C37 C35 C36 115.2(5) . . ?
C37 C35 B1 121.5(4) . . ?
C36 C35 B1 123.4(4) . . ?
C35 B1 C29 111.5(4) . . ?
C35 B1 C41 107.3(3) . . ?
C29 B1 C41 107.0(3) . . ?
C35 B1 C23 110.7(3) . . ?
C29 B1 C23 110.7(3) . . ?
C41 B1 C23 109.5(3) . . ?
N4 C19 C18 109.6(3) . . ?
C43 C42 C41 123.0(4) . . ?
C17 C16 C15 115.7(3) . . ?
C30 C29 C34 113.9(4) . . ?
C30 C29 B1 122.4(4) . . ?
C34 C29 B1 123.4(4) . . ?
N4 C20 C21 113.1(3) . . ?
C20 C21 C22 116.5(3) . . ?
C28 C27 C26 120.2(4) . . ?
C27 C28 C23 123.8(4) . . ?
N3 C17 C16 113.4(3) . . ?
C29 C30 C31 124.1(5) . . ?
C33 C34 C29 123.3(5) . . ?
C40 C36 C35 123.0(6) . . ?
C10 C11 C12 117.7(4) . . ?
N3 C18 C19 109.3(3) . . ?
C45 C46 C41 122.9(4) . . ?
C32 C33 C34 120.0(5) . . ?
F2 C10 C11 118.3(4) . . ?
F2 C10 C9 117.3(3) . . ?
C11 C10 C9 124.4(4) . . ?
C31 C32 C33 119.3(5) . . ?
C32 C31 C30 119.3(5) . . ?
C25 C26 C27 118.4(4) . . ?
C44 C43 C42 119.7(5) . . ?
C39 C38 C37 114.6(9) . . ?
C35 C37 C38 123.6(6) . . ?
C38 C39 C40 127.2(10) . . ?
C44 C45 C46 120.6(5) . . ?
C43 C44 C45 119.3(5) . . ?
C39 C40 C36 116.4(7) . . ?
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
Mn1 O1 1.859(2) . ?
Mn1 O2 1.867(2) . ?
Mn1 N1 2.086(3) . ?
Mn1 N2 2.108(3) . ?
Mn1 N3 2.191(3) . ?
Mn1 N4 2.192(3) . ?
Br2 C12 1.897(3) . ?
Br1 C5 1.891(4) . ?
F1 C3 1.359(4) . ?
O1 C2 1.323(4) . ?
O2 C9 1.327(4) . ?
N1 C7 1.276(4) . ?
N1 C15 1.479(4) . ?
N2 C14 1.283(4) . ?
N2 C22 1.479(4) . ?
F2 C10 1.353(4) . ?
C1 C6 1.401(5) . ?
C1 C2 1.404(5) . ?
C1 C7 1.450(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.360(5) . ?
C6 C5 1.370(5) . ?
N3 C18 1.477(5) . ?
N3 C17 1.484(5) . ?
N4 C19 1.483(4) . ?
N4 C20 1.489(5) . ?
C13 C12 1.357(5) . ?
C13 C8 1.412(4) . ?
C5 C4 1.389(5) . ?
C8 C9 1.406(5) . ?
C8 C14 1.450(5) . ?
C12 C11 1.389(5) . ?
C9 C10 1.402(5) . ?
C23 C24 1.398(5) . ?
C23 C28 1.403(5) . ?
C23 B1 1.659(5) . ?
C41 C42 1.401(5) . ?
C41 C46 1.401(5) . ?
C41 B1 1.641(5) . ?
C15 C16 1.522(4) . ?
C22 C21 1.522(5) . ?
C24 C25 1.393(5) . ?
C25 C26 1.380(5) . ?
C35 C37 1.387(6) . ?
C35 C36 1.404(5) . ?
C35 B1 1.631(6) . ?
B1 C29 1.636(6) . ?
C19 C18 1.509(5) . ?
C42 C43 1.398(5) . ?
C16 C17 1.515(5) . ?
C29 C30 1.389(5) . ?
C29 C34 1.393(5) . ?
C20 C21 1.520(4) . ?
C27 C28 1.379(5) . ?
C27 C26 1.382(5) . ?
C30 C31 1.393(5) . ?
C34 C33 1.391(6) . ?
C36 C40 1.408(6) . ?
C11 C10 1.371(5) . ?
C46 C45 1.378(5) . ?
C33 C32 1.371(6) . ?
C32 C31 1.370(6) . ?
C43 C44 1.365(7) . ?
C38 C39 1.329(9) . ?
C38 C37 1.450(8) . ?
C39 C40 1.352(8) . ?
C45 C44 1.371(6) . ?
