#------------------------------------------------------------------------------
#$Date: 2022-10-07 04:09:40 +0300 (Fri, 07 Oct 2022) $
#$Revision: 278453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061705.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_7061705
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 F4 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C46 H44 B F4 Mn N4 O2'
_chemical_formula_weight         826.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 118.570(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2739(7)
_cell_length_b                   21.7237(6)
_cell_length_c                   14.5807(6)
_cell_measurement_reflns_used    8666
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      31.5437
_cell_measurement_theta_min      2.8486
_cell_volume                     3970.7(4)
_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      160.0(1)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0492
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34504
_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         29.068
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83479
_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    1.383
_exptl_crystal_description       prism
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0818
_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)+(0.0313P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7240
_reflns_number_total             10602
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           4_160
_cod_depositor_comments
'Adding full bibliography for 7061703--7061711.cif.'
_cod_original_cell_volume        3970.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061705
_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.81420(2) 0.17793(2) 0.15180(2) 0.01879(8) Uani 1 1 d . . . . .
F4 F 0.58705(10) 0.23643(5) 0.25949(9) 0.0348(3) Uani 1 1 d . . . . .
F2 F 1.03100(11) 0.10871(7) 0.03849(10) 0.0560(4) Uani 1 1 d . . . . .
F3 F 0.45671(10) 0.03915(6) 0.26827(9) 0.0372(3) Uani 1 1 d . . . . .
N2 N 0.82798(13) 0.08679(7) 0.19185(12) 0.0227(4) Uani 1 1 d . . . . .
O1 O 0.88618(11) 0.16753(6) 0.07364(9) 0.0224(3) Uani 1 1 d . . . . .
C26 C 0.5753(2) -0.07986(12) 0.43743(17) 0.0440(6) Uani 1 1 d . . . . .
H26A H 0.530611 -0.063257 0.460976 0.053 Uiso 1 1 calc R U . . .
O2 O 0.74174(10) 0.18998(6) 0.22795(9) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.67500(14) 0.18174(8) 0.01276(13) 0.0288(4) Uani 1 1 d . . . . .
N3 N 0.81988(15) 0.27610(9) 0.15011(14) 0.0279(4) Uani 1 1 d . . . . .
N4 N 0.96399(14) 0.18986(8) 0.28737(12) 0.0239(4) Uani 1 1 d . . . . .
F1 F 0.76461(13) 0.01409(6) -0.26279(10) 0.0584(4) Uani 1 1 d . . . . .
C44 C 0.71387(19) -0.35323(11) 0.2159(2) 0.0480(7) Uani 1 1 d . . . . .
H44A H 0.701235 -0.394482 0.196783 0.058 Uiso 1 1 calc R U . . .
C29 C 0.74502(16) -0.11485(8) 0.19921(13) 0.0213(4) Uani 1 1 d . . . . .
C19 C 0.52745(16) 0.07540(10) 0.25549(14) 0.0267(5) Uani 1 1 d . . . . .
C45 C 0.74515(18) -0.33609(11) 0.3173(2) 0.0470(7) Uani 1 1 d . . . . .
H45A H 0.753484 -0.365614 0.366860 0.056 Uiso 1 1 calc R U . . .
C22 C 0.67164(15) 0.15094(8) 0.23142(13) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.67554(15) 0.08650(8) 0.22250(13) 0.0196(4) Uani 1 1 d . . . . .
C38 C 1.13381(17) -0.12235(10) 0.51833(14) 0.0294(5) Uani 1 1 d . . . . .
H38A H 1.206500 -0.115526 0.560027 0.035 Uiso 1 1 calc R U . . .
C16 C 0.76281(16) 0.05797(9) 0.21437(14) 0.0242(4) Uani 1 1 d . . . . .
H16A H 0.772553 0.015821 0.226259 0.029 Uiso 1 1 calc R U . . .
C1 C 0.85190(17) 0.13000(9) -0.00822(14) 0.0230(4) Uani 1 1 d . . . . .
C5 C 0.7145(2) 0.07985(10) -0.16569(15) 0.0339(5) Uani 1 1 d . . . . .
H5A H 0.643056 0.073311 -0.213258 0.041 Uiso 1 1 calc R U . . .
C35 C 0.91098(16) -0.14436(9) 0.38699(13) 0.0230(4) Uani 1 1 d . . . . .
C30 C 0.63942(16) -0.09586(9) 0.13729(14) 0.0246(4) Uani 1 1 d . . . . .
H30A H 0.590633 -0.103048 0.161285 0.030 Uiso 1 1 calc R U . . .
C2 C 0.92675(19) 0.09939(10) -0.02843(16) 0.0327(5) Uani 1 1 d . . . . .
C34 C 0.81315(17) -0.10311(9) 0.15698(14) 0.0286(5) Uani 1 1 d . . . . .
H34A H 0.883880 -0.115755 0.194040 0.034 Uiso 1 1 calc R U . . .
C20 C 0.51886(16) 0.13846(9) 0.26215(14) 0.0251(4) Uani 1 1 d . . . . .
H20A H 0.466304 0.155797 0.274410 0.030 Uiso 1 1 calc R U . . .
C40 C 0.95835(17) -0.08551(9) 0.40083(14) 0.0288(5) Uani 1 1 d . . . . .
H40A H 0.914543 -0.052375 0.365728 0.035 Uiso 1 1 calc R U . . .
C37 C 1.09095(17) -0.18073(10) 0.50969(14) 0.0264(5) Uani 1 1 d . . . . .
H37A H 1.135044 -0.213148 0.547601 0.032 Uiso 1 1 calc R U . . .
C7 C 0.66116(17) 0.15345(10) -0.07039(15) 0.0300(5) Uani 1 1 d . . . . .
H7A H 0.593820 0.155086 -0.128569 0.036 Uiso 1 1 calc R U . . .
C14 C 1.02082(17) 0.07961(9) 0.31165(15) 0.0312(5) Uani 1 1 d . . . . .
H14A H 1.003838 0.076362 0.368425 0.037 Uiso 1 1 calc R U . . .
H14B H 1.082579 0.053828 0.329161 0.037 Uiso 1 1 calc R U . . .
C21 C 0.59084(16) 0.17415(9) 0.24996(14) 0.0226(4) Uani 1 1 d . . . . .
C10 C 0.71843(18) 0.30951(10) 0.11893(16) 0.0330(5) Uani 1 1 d . . . . .
H10A H 0.731101 0.353346 0.118382 0.040 Uiso 1 1 calc R U . . .
H10B H 0.695360 0.302032 0.170641 0.040 Uiso 1 1 calc R U . . .
C41 C 0.75519(16) -0.22711(9) 0.27421(16) 0.0297(5) Uani 1 1 d . . . . .
C36 C 0.98268(16) -0.19130(9) 0.44488(13) 0.0238(4) Uani 1 1 d . . . . .
H36A H 0.956702 -0.231129 0.439681 0.029 Uiso 1 1 calc R U . . .
C18 C 0.60307(16) 0.04885(9) 0.23653(14) 0.0242(4) Uani 1 1 d . . . . .
H18A H 0.606743 0.006245 0.232888 0.029 Uiso 1 1 calc R U . . .
C6 C 0.74353(17) 0.11924(9) -0.07935(14) 0.0255(4) Uani 1 1 d . . . . .
C39 C 1.06598(17) -0.07443(10) 0.46350(14) 0.0312(5) Uani 1 1 d . . . . .
H39A H 1.092860 -0.034821 0.468868 0.037 Uiso 1 1 calc R U . . .
C23 C 0.71127(17) -0.12942(9) 0.36266(14) 0.0263(5) Uani 1 1 d . . . . .
C28 C 0.73827(18) -0.07744(10) 0.42691(15) 0.0332(5) Uani 1 1 d . . . . .
H28A H 0.803352 -0.058351 0.446031 0.040 Uiso 1 1 calc R U . . .
C27 C 0.6724(2) -0.05297(11) 0.46350(17) 0.0411(6) Uani 1 1 d . . . . .
H27A H 0.693970 -0.018212 0.505885 0.049 Uiso 1 1 calc R U . . .
C4 C 0.7928(2) 0.05151(10) -0.17836(16) 0.0370(6) Uani 1 1 d . . . . .
C9 C 0.62994(18) 0.29065(11) 0.01247(16) 0.0386(6) Uani 1 1 d . . . . .
H9A H 0.654934 0.296820 -0.038119 0.046 Uiso 1 1 calc R U . . .
H9B H 0.569971 0.318140 -0.006170 0.046 Uiso 1 1 calc R U . . .
C33 C 0.77921(19) -0.07326(10) 0.06163(15) 0.0376(6) Uani 1 1 d . . . . .
H33A H 0.827321 -0.065833 0.036876 0.045 Uiso 1 1 calc R U . . .
C15 C 0.92702(16) 0.05413(9) 0.21276(15) 0.0277(5) Uani 1 1 d . . . . .
H15A H 0.940532 0.059317 0.154043 0.033 Uiso 1 1 calc R U . . .
H15B H 0.919060 0.010488 0.221314 0.033 Uiso 1 1 calc R U . . .
C12 C 0.99960(17) 0.25426(9) 0.28971(16) 0.0304(5) Uani 1 1 d . . . . .
H12A H 1.031100 0.258549 0.244039 0.037 Uiso 1 1 calc R U . . .
H12B H 1.053010 0.265112 0.360057 0.037 Uiso 1 1 calc R U . . .
C11 C 0.90449(17) 0.29626(9) 0.25397(16) 0.0321(5) Uani 1 1 d . . . . .
H11A H 0.877740 0.295165 0.303845 0.039 Uiso 1 1 calc R U . . .
H11B H 0.925338 0.338235 0.249785 0.039 Uiso 1 1 calc R U . . .
C46 C 0.76465(18) -0.27286(10) 0.34595(19) 0.0410(6) Uani 1 1 d . . . . .
H46A H 0.784258 -0.261572 0.414304 0.049 Uiso 1 1 calc R U . . .
B1 B 0.78230(19) -0.15444(10) 0.30810(16) 0.0240(5) Uani 1 1 d . . . . .
C31 C 0.60403(19) -0.06668(10) 0.04137(15) 0.0346(5) Uani 1 1 d . . . . .
H31A H 0.532831 -0.055242 0.002471 0.042 Uiso 1 1 calc R U . . .
C43 C 0.70145(18) -0.31012(10) 0.1437(2) 0.0419(6) Uani 1 1 d . . . . .
H43A H 0.678741 -0.321737 0.074851 0.050 Uiso 1 1 calc R U . . .
C3 C 0.8993(2) 0.06017(10) -0.11120(16) 0.0387(6) Uani 1 1 d . . . . .
H3A H 0.951198 0.040145 -0.121410 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5459(2) -0.13191(12) 0.37569(17) 0.0456(6) Uani 1 1 d . . . . .
H25A H 0.481030 -0.150886 0.357859 0.055 Uiso 1 1 calc R U . . .
C8 C 0.58988(17) 0.22475(10) 0.00211(16) 0.0353(5) Uani 1 1 d . . . . .
H8A H 0.569995 0.216323 0.055854 0.042 Uiso 1 1 calc R U . . .
H8B H 0.527295 0.219153 -0.065413 0.042 Uiso 1 1 calc R U . . .
C13 C 1.05089(16) 0.14580(10) 0.30524(15) 0.0293(5) Uani 1 1 d . . . . .
H13A H 1.114112 0.156493 0.369734 0.035 Uiso 1 1 calc R U . . .
H13B H 1.068222 0.149562 0.248757 0.035 Uiso 1 1 calc R U . . .
C24 C 0.61278(18) -0.15616(11) 0.33997(15) 0.0353(5) Uani 1 1 d . . . . .
H24A H 0.591427 -0.191619 0.299306 0.042 Uiso 1 1 calc R U . . .
C32 C 0.6746(2) -0.05473(11) 0.00401(16) 0.0404(6) Uani 1 1 d . . . . .
H32A H 0.651836 -0.034421 -0.059279 0.048 Uiso 1 1 calc R U . . .
C42 C 0.72258(17) -0.24858(10) 0.17236(18) 0.0334(5) Uani 1 1 d . . . . .
H42A H 0.714739 -0.220107 0.121534 0.040 Uiso 1 1 calc R U . . .
H4 H 0.9489(17) 0.1854(9) 0.3362(15) 0.028(6) Uiso 1 1 d . . . . .
H3 H 0.838(2) 0.2834(11) 0.1121(17) 0.042(8) 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
O2 Mn1 O1 178.71(6) . . ?
O2 Mn1 N2 88.33(6) . . ?
O1 Mn1 N2 92.92(6) . . ?
O2 Mn1 N1 91.83(6) . . ?
O1 Mn1 N1 87.57(6) . . ?
N2 Mn1 N1 103.67(7) . . ?
O2 Mn1 N4 91.54(6) . . ?
O1 Mn1 N4 88.86(6) . . ?
N2 Mn1 N4 86.32(6) . . ?
N1 Mn1 N4 169.54(7) . . ?
O2 Mn1 N3 84.35(6) . . ?
O1 Mn1 N3 94.50(6) . . ?
N2 Mn1 N3 166.07(6) . . ?
N1 Mn1 N3 88.42(7) . . ?
N4 Mn1 N3 82.06(7) . . ?
C16 N2 C15 116.79(17) . . ?
C16 N2 Mn1 124.09(14) . . ?
C15 N2 Mn1 118.38(13) . . ?
C1 O1 Mn1 123.03(12) . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 H26A 120.7 . . ?
C27 C26 H26A 120.7 . . ?
C22 O2 Mn1 125.10(11) . . ?
C7 N1 C8 116.98(18) . . ?
C7 N1 Mn1 123.44(15) . . ?
C8 N1 Mn1 119.16(13) . . ?
C11 N3 C10 111.58(17) . . ?
C11 N3 Mn1 107.49(12) . . ?
C10 N3 Mn1 117.09(14) . . ?
C11 N3 H3 107.6(19) . . ?
C10 N3 H3 108(2) . . ?
Mn1 N3 H3 105(2) . . ?
C12 N4 C13 110.79(16) . . ?
C12 N4 Mn1 108.55(12) . . ?
C13 N4 Mn1 117.96(12) . . ?
C12 N4 H4 108.3(14) . . ?
C13 N4 H4 107.8(14) . . ?
Mn1 N4 H4 102.8(14) . . ?
C43 C44 C45 120.1(2) . . ?
C43 C44 H44A 119.9 . . ?
C45 C44 H44A 119.9 . . ?
C30 C29 C34 115.02(17) . . ?
C30 C29 B1 121.73(18) . . ?
C34 C29 B1 122.97(18) . . ?
F3 C19 C18 119.59(19) . . ?
F3 C19 C20 117.83(19) . . ?
C18 C19 C20 122.58(19) . . ?
C44 C45 C46 119.6(2) . . ?
C44 C45 H45A 120.2 . . ?
C46 C45 H45A 120.2 . . ?
O2 C22 C21 118.83(17) . . ?
O2 C22 C17 124.46(17) . . ?
C21 C22 C17 116.64(17) . . ?
C22 C17 C18 119.95(18) . . ?
C22 C17 C16 120.44(17) . . ?
C18 C17 C16 118.98(18) . . ?
C39 C38 C37 118.6(2) . . ?
C39 C38 H38A 120.7 . . ?
C37 C38 H38A 120.7 . . ?
N2 C16 C17 124.64(18) . . ?
N2 C16 H16A 117.7 . . ?
C17 C16 H16A 117.7 . . ?
O1 C1 C2 119.22(19) . . ?
O1 C1 C6 124.39(18) . . ?
C2 C1 C6 116.37(18) . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C36 C35 C40 114.15(18) . . ?
C36 C35 B1 124.79(18) . . ?
C40 C35 B1 121.06(17) . . ?
C31 C30 C29 123.0(2) . . ?
C31 C30 H30A 118.5 . . ?
C29 C30 H30A 118.5 . . ?
F2 C2 C3 118.8(2) . . ?
F2 C2 C1 117.65(18) . . ?
C3 C2 C1 123.6(2) . . ?
C33 C34 C29 122.7(2) . . ?
C33 C34 H34A 118.7 . . ?
C29 C34 H34A 118.7 . . ?
C21 C20 C19 117.14(19) . . ?
C21 C20 H20A 121.4 . . ?
C19 C20 H20A 121.4 . . ?
C39 C40 C35 123.78(19) . . ?
C39 C40 H40A 118.1 . . ?
C35 C40 H40A 118.1 . . ?
C38 C37 C36 120.71(19) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
N1 C7 C6 124.34(19) . . ?
N1 C7 H7A 117.8 . . ?
C6 C7 H7A 117.8 . . ?
C13 C14 C15 115.59(16) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
F4 C21 C20 118.77(18) . . ?
F4 C21 C22 116.99(17) . . ?
C20 C21 C22 124.20(18) . . ?
N3 C10 C9 113.25(17) . . ?
N3 C10 H10A 108.9 . . ?
C9 C10 H10A 108.9 . . ?
N3 C10 H10B 108.9 . . ?
C9 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C46 C41 C42 114.7(2) . . ?
C46 C41 B1 122.12(19) . . ?
C42 C41 B1 123.17(18) . . ?
C37 C36 C35 122.78(19) . . ?
C37 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C19 C18 C17 119.44(18) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C1 C6 C5 120.5(2) . . ?
C1 C6 C7 120.05(17) . . ?
C5 C6 C7 119.1(2) . . ?
C40 C39 C38 120.0(2) . . ?
C40 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C28 C23 C24 114.5(2) . . ?
C28 C23 B1 123.53(19) . . ?
C24 C23 B1 121.70(18) . . ?
C27 C28 C23 123.1(2) . . ?
C27 C28 H28A 118.5 . . ?
C23 C28 H28A 118.5 . . ?
C26 C27 C28 120.5(2) . . ?
C26 C27 H27A 119.8 . . ?
C28 C27 H27A 119.8 . . ?
F1 C4 C5 118.9(2) . . ?
F1 C4 C3 118.2(2) . . ?
C5 C4 C3 122.8(2) . . ?
C10 C9 C8 116.45(17) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.3 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33A 119.9 . . ?
C34 C33 H33A 119.9 . . ?
N2 C15 C14 109.95(16) . . ?
N2 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N4 C12 C11 108.73(17) . . ?
N4 C12 H12A 109.9 . . ?
C11 C12 H12A 109.9 . . ?
N4 C12 H12B 109.9 . . ?
C11 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C11 C12 109.50(17) . . ?
N3 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N3 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C41 C46 C45 122.0(2) . . ?
C41 C46 H46A 119.0 . . ?
C45 C46 H46A 119.0 . . ?
C41 B1 C23 110.51(17) . . ?
C41 B1 C29 106.83(15) . . ?
C23 B1 C29 107.54(16) . . ?
C41 B1 C35 111.13(16) . . ?
C23 B1 C35 110.82(16) . . ?
C29 B1 C35 109.87(16) . . ?
C32 C31 C30 120.0(2) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C44 C43 C42 120.1(2) . . ?
C44 C43 H43A 119.9 . . ?
C42 C43 H43A 119.9 . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
N1 C8 C9 109.42(19) . . ?
N1 C8 H8A 109.8 . . ?
C9 C8 H8A 109.8 . . ?
N1 C8 H8B 109.8 . . ?
C9 C8 H8B 109.8 . . ?
H8A C8 H8B 108.2 . . ?
N4 C13 C14 112.58(17) . . ?
N4 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N4 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
C25 C24 C23 122.9(2) . . ?
C25 C24 H24A 118.6 . . ?
C23 C24 H24A 118.6 . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 H32A 120.4 . . ?
C31 C32 H32A 120.4 . . ?
C43 C42 C41 123.4(2) . . ?
C43 C42 H42A 118.3 . . ?
C41 C42 H42A 118.3 . . ?
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 O2 1.8626(13) . ?
Mn1 O1 1.8777(13) . ?
Mn1 N2 2.0468(16) . ?
Mn1 N1 2.0523(17) . ?
Mn1 N4 2.1221(17) . ?
Mn1 N3 2.1348(19) . ?
F4 C21 1.364(2) . ?
F2 C2 1.349(2) . ?
F3 C19 1.362(2) . ?
N2 C16 1.287(2) . ?
N2 C15 1.477(2) . ?
O1 C1 1.330(2) . ?
C26 C25 1.380(3) . ?
C26 C27 1.380(3) . ?
C26 H26A 0.9300 . ?
O2 C22 1.331(2) . ?
N1 C7 1.288(2) . ?
N1 C8 1.481(3) . ?
N3 C11 1.481(3) . ?
N3 C10 1.483(3) . ?
N3 H3 0.73(2) . ?
N4 C12 1.483(2) . ?
N4 C13 1.488(3) . ?
N4 H4 0.84(2) . ?
F1 C4 1.365(2) . ?
C44 C43 1.356(3) . ?
C44 C45 1.377(4) . ?
C44 H44A 0.9300 . ?
C29 C30 1.398(3) . ?
C29 C34 1.401(3) . ?
C29 B1 1.654(3) . ?
C19 C18 1.364(3) . ?
C19 C20 1.383(3) . ?
C45 C46 1.424(3) . ?
C45 H45A 0.9300 . ?
C22 C21 1.399(3) . ?
C22 C17 1.410(2) . ?
C17 C18 1.408(3) . ?
C17 C16 1.446(3) . ?
C38 C39 1.386(3) . ?
C38 C37 1.387(3) . ?
C38 H38A 0.9300 . ?
C16 H16A 0.9300 . ?
C1 C2 1.404(3) . ?
C1 C6 1.410(3) . ?
C5 C4 1.363(3) . ?
C5 C6 1.411(3) . ?
C5 H5A 0.9300 . ?
C35 C36 1.405(3) . ?
C35 C40 1.415(3) . ?
C35 B1 1.651(3) . ?
C30 C31 1.392(3) . ?
C30 H30A 0.9300 . ?
C2 C3 1.373(3) . ?
C34 C33 1.394(3) . ?
C34 H34A 0.9300 . ?
C20 C21 1.365(3) . ?
C20 H20A 0.9300 . ?
C40 C39 1.382(3) . ?
C40 H40A 0.9300 . ?
C37 C36 1.392(3) . ?
C37 H37A 0.9300 . ?
C7 C6 1.449(3) . ?
C7 H7A 0.9300 . ?
C14 C13 1.516(3) . ?
C14 C15 1.527(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 C9 1.516(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C41 C46 1.402(3) . ?
C41 C42 1.407(3) . ?
C41 B1 1.644(3) . ?
C36 H36A 0.9300 . ?
C18 H18A 0.9300 . ?
C39 H39A 0.9300 . ?
C23 C28 1.399(3) . ?
C23 C24 1.407(3) . ?
C23 B1 1.652(3) . ?
C28 C27 1.389(3) . ?
C28 H28A 0.9300 . ?
C27 H27A 0.9300 . ?
C4 C3 1.372(3) . ?
C9 C8 1.522(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C33 C32 1.378(3) . ?
C33 H33A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 C11 1.507(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C46 H46A 0.9300 . ?
C31 C32 1.380(3) . ?
C31 H31A 0.9300 . ?
C43 C42 1.390(3) . ?
C43 H43A 0.9300 . ?
C3 H3A 0.9300 . ?
C25 C24 1.391(3) . ?
C25 H25A 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C24 H24A 0.9300 . ?
C32 H32A 0.9300 . ?
C42 H42A 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mn1 O1 C1 59.85(14) . . . . ?
N1 Mn1 O1 C1 -43.72(14) . . . . ?
N4 Mn1 O1 C1 146.11(14) . . . . ?
N3 Mn1 O1 C1 -131.95(14) . . . . ?
N2 Mn1 O2 C22 -38.62(14) . . . . ?
N1 Mn1 O2 C22 65.01(14) . . . . ?
N4 Mn1 O2 C22 -124.90(14) . . . . ?
N3 Mn1 O2 C22 153.24(14) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
Mn1 O2 C22 C21 -152.03(13) . . . . ?
Mn1 O2 C22 C17 31.1(2) . . . . ?
O2 C22 C17 C18 174.31(16) . . . . ?
C21 C22 C17 C18 -2.6(2) . . . . ?
O2 C22 C17 C16 3.5(3) . . . . ?
C21 C22 C17 C16 -173.45(16) . . . . ?
C15 N2 C16 C17 165.03(17) . . . . ?
Mn1 N2 C16 C17 -4.9(3) . . . . ?
C22 C17 C16 N2 -15.9(3) . . . . ?
C18 C17 C16 N2 173.20(18) . . . . ?
Mn1 O1 C1 C2 -146.54(15) . . . . ?
Mn1 O1 C1 C6 34.9(2) . . . . ?
C34 C29 C30 C31 -0.8(3) . . . . ?
B1 C29 C30 C31 -174.90(18) . . . . ?
O1 C1 C2 F2 1.4(3) . . . . ?
C6 C1 C2 F2 -179.84(17) . . . . ?
O1 C1 C2 C3 -179.52(19) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C30 C29 C34 C33 1.6(3) . . . . ?
B1 C29 C34 C33 175.63(18) . . . . ?
F3 C19 C20 C21 179.52(16) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C36 C35 C40 C39 1.5(3) . . . . ?
B1 C35 C40 C39 -178.19(19) . . . . ?
C39 C38 C37 C36 1.9(3) . . . . ?
C8 N1 C7 C6 167.7(2) . . . . ?
Mn1 N1 C7 C6 -4.8(3) . . . . ?
C19 C20 C21 F4 -177.84(16) . . . . ?
C19 C20 C21 C22 0.0(3) . . . . ?
O2 C22 C21 F4 2.4(2) . . . . ?
C17 C22 C21 F4 179.51(14) . . . . ?
O2 C22 C21 C20 -175.45(17) . . . . ?
C17 C22 C21 C20 1.7(3) . . . . ?
C11 N3 C10 C9 179.44(17) . . . . ?
Mn1 N3 C10 C9 -56.1(2) . . . . ?
C38 C37 C36 C35 -1.3(3) . . . . ?
C40 C35 C36 C37 -0.3(3) . . . . ?
B1 C35 C36 C37 179.29(18) . . . . ?
F3 C19 C18 C17 179.48(16) . . . . ?
C20 C19 C18 C17 -0.3(3) . . . . ?
C22 C17 C18 C19 2.0(3) . . . . ?
C16 C17 C18 C19 173.00(17) . . . . ?
O1 C1 C6 C5 178.31(18) . . . . ?
C2 C1 C6 C5 -0.3(3) . . . . ?
O1 C1 C6 C7 4.7(3) . . . . ?
C2 C1 C6 C7 -173.99(19) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 174.82(19) . . . . ?
N1 C7 C6 C1 -19.3(3) . . . . ?
N1 C7 C6 C5 167.0(2) . . . . ?
C35 C40 C39 C38 -0.9(3) . . . . ?
C37 C38 C39 C40 -0.8(3) . . . . ?
C24 C23 C28 C27 -1.6(3) . . . . ?
B1 C23 C28 C27 173.01(19) . . . . ?
C25 C26 C27 C28 0.9(3) . . . . ?
C23 C28 C27 C26 0.2(3) . . . . ?
C6 C5 C4 F1 -179.07(18) . . . . ?
C6 C5 C4 C3 -0.8(3) . . . . ?
N3 C10 C9 C8 65.6(3) . . . . ?
C29 C34 C33 C32 -0.9(3) . . . . ?
C16 N2 C15 C14 -103.5(2) . . . . ?
Mn1 N2 C15 C14 67.07(18) . . . . ?
C13 C14 C15 N2 -66.0(2) . . . . ?
C13 N4 C12 C11 170.79(16) . . . . ?
Mn1 N4 C12 C11 39.77(18) . . . . ?
C10 N3 C11 C12 170.86(17) . . . . ?
Mn1 N3 C11 C12 41.21(19) . . . . ?
N4 C12 C11 N3 -55.0(2) . . . . ?
C42 C41 C46 C45 1.5(3) . . . . ?
B1 C41 C46 C45 -177.5(2) . . . . ?
C44 C45 C46 C41 -1.4(4) . . . . ?
C46 C41 B1 C23 -55.4(3) . . . . ?
C42 C41 B1 C23 125.6(2) . . . . ?
C46 C41 B1 C29 -172.1(2) . . . . ?
C42 C41 B1 C29 8.9(3) . . . . ?
C46 C41 B1 C35 68.0(3) . . . . ?
C42 C41 B1 C35 -110.9(2) . . . . ?
C28 C23 B1 C41 159.84(18) . . . . ?
C24 C23 B1 C41 -26.0(2) . . . . ?
C28 C23 B1 C29 -83.9(2) . . . . ?
C24 C23 B1 C29 90.3(2) . . . . ?
C28 C23 B1 C35 36.2(2) . . . . ?
C24 C23 B1 C35 -149.60(18) . . . . ?
C30 C29 B1 C41 83.7(2) . . . . ?
C34 C29 B1 C41 -89.9(2) . . . . ?
C30 C29 B1 C23 -34.9(2) . . . . ?
C34 C29 B1 C23 151.49(18) . . . . ?
C30 C29 B1 C35 -155.64(17) . . . . ?
C34 C29 B1 C35 30.8(2) . . . . ?
C36 C35 B1 C41 -19.3(3) . . . . ?
C40 C35 B1 C41 160.29(18) . . . . ?
C36 C35 B1 C23 104.0(2) . . . . ?
C40 C35 B1 C23 -76.4(2) . . . . ?
C36 C35 B1 C29 -137.32(19) . . . . ?
C40 C35 B1 C29 42.3(2) . . . . ?
C29 C30 C31 C32 -0.7(3) . . . . ?
C45 C44 C43 C42 1.5(4) . . . . ?
F2 C2 C3 C4 -179.9(2) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
F1 C4 C3 C2 177.99(19) . . . . ?
C5 C4 C3 C2 -0.3(3) . . . . ?
C27 C26 C25 C24 -0.6(3) . . . . ?
C7 N1 C8 C9 -108.9(2) . . . . ?
Mn1 N1 C8 C9 63.9(2) . . . . ?
C10 C9 C8 N1 -67.4(2) . . . . ?
C12 N4 C13 C14 175.66(16) . . . . ?
Mn1 N4 C13 C14 -58.41(19) . . . . ?
C15 C14 C13 N4 62.9(2) . . . . ?
C26 C25 C24 C23 -0.9(3) . . . . ?
C28 C23 C24 C25 1.9(3) . . . . ?
B1 C23 C24 C25 -172.78(19) . . . . ?
C34 C33 C32 C31 -0.7(3) . . . . ?
C30 C31 C32 C33 1.5(3) . . . . ?
C44 C43 C42 C41 -1.3(4) . . . . ?
C46 C41 C42 C43 -0.3(3) . . . . ?
B1 C41 C42 C43 178.8(2) . . . . ?
