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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/7/06/17/7061704.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_7061704
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
;
2022-07-06 deposited with the CCDC.	2022-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.711(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3158(5)
_cell_length_b                   21.8648(6)
_cell_length_c                   14.6437(6)
_cell_measurement_reflns_used    6584
_cell_measurement_temperature    240.0(1)
_cell_measurement_theta_max      29.3201
_cell_measurement_theta_min      2.7547
_cell_volume                     4020.1(3)
_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 0.999
_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  0.0322
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29041
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.318
_diffrn_reflns_theta_min         2.784
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89316
_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    1.366
_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         0.472
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         8169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0427
_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)+(0.0319P)²+1.8376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6143
_reflns_number_total             8169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           1_240
_cod_depositor_comments
'Adding full bibliography for 7061703--7061711.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061704
_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 0.81096(2) 0.17733(2) 0.14784(2) 0.02897(9) Uani 1 1 d . . . . .
F4 F 0.58172(10) 0.23486(6) 0.25021(12) 0.0513(4) Uani 1 1 d . . . . .
F2 F 1.02445(11) 0.10444(8) 0.03682(13) 0.0747(5) Uani 1 1 d . . . . .
F3 F 0.45740(10) 0.03868(7) 0.26592(12) 0.0591(4) Uani 1 1 d . . . . .
N2 N 0.82840(13) 0.08594(8) 0.19349(14) 0.0326(4) Uani 1 1 d . . . . .
O1 O 0.88229(11) 0.16614(7) 0.07009(11) 0.0356(3) Uani 1 1 d . . . . .
C26 C 0.5806(2) -0.08000(16) 0.4421(2) 0.0687(9) Uani 1 1 d . . . . .
H26A H 0.536485 -0.063608 0.466145 0.082 Uiso 1 1 calc R U . . .
O2 O 0.73745(10) 0.18926(6) 0.22228(11) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.67093(13) 0.18446(8) 0.00541(15) 0.0385(4) Uani 1 1 d . . . . .
N3 N 0.81908(15) 0.27722(9) 0.14828(16) 0.0404(5) Uani 1 1 d . . . . .
N4 N 0.96393(14) 0.19047(9) 0.28611(15) 0.0364(4) Uani 1 1 d . . . . .
F1 F 0.75690(15) 0.01496(8) -0.26639(14) 0.0871(6) Uani 1 1 d . . . . .
C29 C 0.74617(16) -0.11561(9) 0.20245(16) 0.0327(5) Uani 1 1 d . . . . .
C19 C 0.52689(16) 0.07503(11) 0.25259(18) 0.0395(5) Uani 1 1 d . . . . .
C22 C 0.66883(14) 0.15011(9) 0.22671(15) 0.0278(4) Uani 1 1 d . . . . .
C17 C 0.67527(15) 0.08625(9) 0.22173(15) 0.0300(5) Uani 1 1 d . . . . .
C38 C 1.13467(17) -0.12200(12) 0.52004(17) 0.0449(6) Uani 1 1 d . . . . .
H38A H 1.207180 -0.115103 0.561955 0.054 Uiso 1 1 calc R U . . .
C16 C 0.76384(15) 0.05776(10) 0.21631(16) 0.0337(5) Uani 1 1 d . . . . .
H16A H 0.774601 0.016110 0.230375 0.040 Uiso 1 1 calc R U . . .
C1 C 0.84681(17) 0.12920(10) -0.01192(17) 0.0346(5) Uani 1 1 d . . . . .
C5 C 0.7093(2) 0.08188(11) -0.17034(19) 0.0506(6) Uani 1 1 d . . . . .
H5A H 0.637836 0.076654 -0.218692 0.061 Uiso 1 1 calc R U . . .
C35 C 0.91238(16) -0.14376(10) 0.38982(16) 0.0336(5) Uani 1 1 d . . . . .
C30 C 0.64089(17) -0.09670(10) 0.14055(17) 0.0390(5) Uani 1 1 d . . . . .
H30A H 0.592121 -0.103905 0.164216 0.047 Uiso 1 1 calc R U . . .
C2 C 0.92071(19) 0.09730(11) -0.03108(19) 0.0455(6) Uani 1 1 d . . . . .
C34 C 0.81352(18) -0.10366(11) 0.16028(18) 0.0438(6) Uani 1 1 d . . . . .
H34A H 0.884196 -0.116141 0.197171 0.053 Uiso 1 1 calc R U . . .
C20 C 0.51666(16) 0.13735(11) 0.25644(18) 0.0390(5) Uani 1 1 d . . . . .
H20A H 0.463367 0.154492 0.267332 0.047 Uiso 1 1 calc R U . . .
C40 C 0.95942(17) -0.08598(11) 0.40275(17) 0.0414(5) Uani 1 1 d . . . . .
H40A H 0.915688 -0.053134 0.367295 0.050 Uiso 1 1 calc R U . . .
C37 C 1.09214(16) -0.17974(11) 0.51130(16) 0.0393(5) Uani 1 1 d . . . . .
H37A H 1.136321 -0.211991 0.548750 0.047 Uiso 1 1 calc R U . . .
C7 C 0.65741(17) 0.15632(11) -0.07683(18) 0.0419(6) Uani 1 1 d . . . . .
H7A H 0.590874 0.159032 -0.135686 0.050 Uiso 1 1 calc R U . . .
C14 C 1.02122(17) 0.08109(11) 0.31198(19) 0.0450(6) Uani 1 1 d . . . . .
H14A H 1.004826 0.078621 0.368914 0.054 Uiso 1 1 calc R U . . .
H14B H 1.083348 0.055754 0.330277 0.054 Uiso 1 1 calc R U . . .
C21 C 0.58760(16) 0.17308(10) 0.24369(16) 0.0338(5) Uani 1 1 d . . . . .
C10 C 0.71804(19) 0.31033(11) 0.1169(2) 0.0482(6) Uani 1 1 d . . . . .
H10A H 0.731270 0.353941 0.118840 0.058 Uiso 1 1 calc R U . . .
H10B H 0.693657 0.301738 0.166990 0.058 Uiso 1 1 calc R U . . .
C36 C 0.98414(16) -0.19024(10) 0.44726(16) 0.0351(5) Uani 1 1 d . . . . .
H36A H 0.958323 -0.229815 0.442260 0.042 Uiso 1 1 calc R U . . .
C18 C 0.60398(16) 0.04876(10) 0.23640(17) 0.0371(5) Uani 1 1 d . . . . .
H18A H 0.609323 0.006413 0.235076 0.044 Uiso 1 1 calc R U . . .
C6 C 0.73861(17) 0.12056(10) -0.08445(17) 0.0369(5) Uani 1 1 d . . . . .
C39 C 1.06704(17) -0.07484(12) 0.46512(18) 0.0468(6) Uani 1 1 d . . . . .
H39A H 1.093741 -0.035500 0.469970 0.056 Uiso 1 1 calc R U . . .
C23 C 0.71383(16) -0.12901(11) 0.36605(17) 0.0392(5) Uani 1 1 d . . . . .
C28 C 0.74020(19) -0.07667(12) 0.42766(19) 0.0497(6) Uani 1 1 d . . . . .
H28A H 0.804063 -0.057076 0.444248 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6762(2) -0.05228(14) 0.4655(2) 0.0621(8) Uani 1 1 d . . . . .
H27A H 0.697600 -0.017287 0.506681 0.075 Uiso 1 1 calc R U . . .
C4 C 0.7857(2) 0.05213(12) -0.1825(2) 0.0552(7) Uani 1 1 d . . . . .
C9 C 0.63081(19) 0.29331(12) 0.0092(2) 0.0517(7) Uani 1 1 d . . . . .
H9A H 0.657579 0.299603 -0.039647 0.062 Uiso 1 1 calc R U . . .
H9B H 0.571700 0.321260 -0.009777 0.062 Uiso 1 1 calc R U . . .
C33 C 0.7797(2) -0.07405(13) 0.0660(2) 0.0594(7) Uani 1 1 d . . . . .
H33A H 0.827739 -0.066810 0.041346 0.071 Uiso 1 1 calc R U . . .
C15 C 0.92807(16) 0.05429(10) 0.21513(18) 0.0396(5) Uani 1 1 d . . . . .
H15A H 0.940746 0.058800 0.156091 0.048 Uiso 1 1 calc R U . . .
H15B H 0.921649 0.011000 0.225533 0.048 Uiso 1 1 calc R U . . .
C12 C 0.99786(18) 0.25439(11) 0.28736(19) 0.0468(6) Uani 1 1 d . . . . .
H12A H 1.028421 0.258724 0.241220 0.056 Uiso 1 1 calc R U . . .
H12B H 1.051718 0.265467 0.357170 0.056 Uiso 1 1 calc R U . . .
C11 C 0.90258(19) 0.29602(11) 0.2522(2) 0.0491(6) Uani 1 1 d . . . . .
H11A H 0.875366 0.293941 0.301327 0.059 Uiso 1 1 calc R U . . .
H11B H 0.923506 0.337930 0.249772 0.059 Uiso 1 1 calc R U . . .
B1 B 0.78367(18) -0.15437(11) 0.3113(2) 0.0351(6) Uani 1 1 d . . . . .
C31 C 0.6058(2) -0.06769(12) 0.04551(19) 0.0559(7) Uani 1 1 d . . . . .
H31A H 0.534636 -0.056541 0.006555 0.067 Uiso 1 1 calc R U . . .
C3 C 0.8922(2) 0.05902(12) -0.1140(2) 0.0552(7) Uani 1 1 d . . . . .
H3A H 0.943378 0.038216 -0.123673 0.066 Uiso 1 1 calc R U . . .
C25 C 0.5518(2) -0.13215(16) 0.3826(2) 0.0680(8) Uani 1 1 d . . . . .
H25A H 0.488065 -0.151637 0.366896 0.082 Uiso 1 1 calc R U . . .
C8 C 0.58854(17) 0.22836(12) -0.00400(19) 0.0479(6) Uani 1 1 d . . . . .
H8A H 0.567820 0.219738 0.048768 0.057 Uiso 1 1 calc R U . . .
H8B H 0.526041 0.224075 -0.071765 0.057 Uiso 1 1 calc R U . . .
C13 C 1.04981(16) 0.14646(11) 0.30314(19) 0.0441(6) Uani 1 1 d . . . . .
H13A H 1.113844 0.157521 0.366379 0.053 Uiso 1 1 calc R U . . .
H13B H 1.065332 0.149556 0.245706 0.053 Uiso 1 1 calc R U . . .
C24 C 0.61702(19) -0.15584(13) 0.3461(2) 0.0544(7) Uani 1 1 d . . . . .
H24A H 0.595599 -0.191333 0.306217 0.065 Uiso 1 1 calc R U . . .
C32 C 0.6758(2) -0.05531(14) 0.0085(2) 0.0655(8) Uani 1 1 d . . . . .
H32A H 0.653147 -0.034653 -0.054115 0.079 Uiso 1 1 calc R U . . .
H4 H 0.9499(17) 0.1858(10) 0.3355(18) 0.039(7) Uiso 1 1 d . . . . .
H3 H 0.8395(19) 0.2842(11) 0.105(2) 0.050(8) Uiso 1 1 d . . . . .
C41 C 0.7562(2) -0.22925(7) 0.2740(2) 0.0344(8) Uani 0.788(5) 1 d G . P A 1
C42 C 0.7227(2) -0.24723(8) 0.17185(19) 0.0376(8) Uani 0.788(5) 1 d G . P A 1
H42A H 0.713953 -0.218234 0.121885 0.045 Uiso 0.788(5) 1 calc R U P A 1
C43 C 0.70229(19) -0.30856(10) 0.1444(2) 0.0463(9) Uani 0.788(5) 1 d G . P A 1
H43A H 0.679857 -0.320588 0.076053 0.056 Uiso 0.788(5) 1 calc R U P A 1
C44 C 0.71539(19) -0.35190(7) 0.2191(3) 0.0540(12) Uani 0.788(5) 1 d G . P A 1
H44A H 0.701722 -0.392933 0.200689 0.065 Uiso 0.788(5) 1 calc R U P A 1
C45 C 0.74892(19) -0.33392(9) 0.3212(2) 0.0558(12) Uani 0.788(5) 1 d G . P A 1
H45A H 0.757683 -0.362925 0.371158 0.067 Uiso 0.788(5) 1 calc R U P A 1
C46 C 0.7693(2) -0.27260(10) 0.34866(18) 0.0460(9) Uani 0.788(5) 1 d G . P A 1
H46A H 0.791780 -0.260571 0.416992 0.055 Uiso 0.788(5) 1 calc R U P A 1
C41' C 0.7564(11) -0.2243(3) 0.3019(9) 0.0344(8) Uani 0.212(5) 1 d G . P A 2
C42' C 0.7333(9) -0.2544(4) 0.2098(8) 0.0376(8) Uani 0.212(5) 1 d G . P A 2
H42B H 0.724968 -0.232254 0.152175 0.045 Uiso 0.212(5) 1 calc R U P A 2
C43' C 0.7226(8) -0.3177(5) 0.2039(9) 0.0463(9) Uani 0.212(5) 1 d G . P A 2
H43B H 0.707175 -0.337862 0.142318 0.056 Uiso 0.212(5) 1 calc R U P A 2
C44' C 0.7351(8) -0.3508(3) 0.2900(11) 0.0540(12) Uani 0.212(5) 1 d G . P A 2
H44B H 0.727949 -0.393174 0.286096 0.065 Uiso 0.212(5) 1 calc R U P A 2
C45' C 0.7582(7) -0.3207(4) 0.3821(9) 0.0558(12) Uani 0.212(5) 1 d G . P A 2
H45B H 0.766517 -0.342878 0.439732 0.067 Uiso 0.212(5) 1 calc R U P A 2
C46' C 0.7688(9) -0.2574(4) 0.3880(8) 0.0460(9) Uani 0.212(5) 1 d G . P A 2
H46C H 0.784309 -0.237270 0.449591 0.055 Uiso 0.212(5) 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'
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 178.64(6) . . ?
O2 Mn1 N2 87.76(6) . . ?
O1 Mn1 N2 93.06(7) . . ?
O2 Mn1 N1 91.88(7) . . ?
O1 Mn1 N1 86.84(7) . . ?
N2 Mn1 N1 107.52(7) . . ?
O2 Mn1 N4 92.06(7) . . ?
O1 Mn1 N4 89.09(7) . . ?
N2 Mn1 N4 85.18(7) . . ?
N1 Mn1 N4 166.83(7) . . ?
O2 Mn1 N3 84.40(7) . . ?
O1 Mn1 N3 95.08(7) . . ?
N2 Mn1 N3 163.48(7) . . ?
N1 Mn1 N3 87.29(7) . . ?
N4 Mn1 N3 80.61(7) . . ?
C16 N2 C15 117.53(18) . . ?
C16 N2 Mn1 123.67(14) . . ?
C15 N2 Mn1 118.21(13) . . ?
C1 O1 Mn1 123.01(12) . . ?
C25 C26 C27 118.8(3) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C22 O2 Mn1 125.29(13) . . ?
C7 N1 C8 118.14(19) . . ?
C7 N1 Mn1 122.75(15) . . ?
C8 N1 Mn1 118.81(14) . . ?
C11 N3 C10 111.83(19) . . ?
C11 N3 Mn1 107.31(14) . . ?
C10 N3 Mn1 116.42(15) . . ?
C11 N3 H3 109.2(17) . . ?
C10 N3 H3 109.0(17) . . ?
Mn1 N3 H3 102.6(18) . . ?
C12 N4 C13 111.74(17) . . ?
C12 N4 Mn1 108.36(14) . . ?
C13 N4 Mn1 116.96(14) . . ?
C12 N4 H4 108.4(16) . . ?
C13 N4 H4 107.3(15) . . ?
Mn1 N4 H4 103.5(15) . . ?
C34 C29 C30 114.6(2) . . ?
C34 C29 B1 123.33(19) . . ?
C30 C29 B1 121.84(19) . . ?
F3 C19 C18 119.3(2) . . ?
F3 C19 C20 118.31(19) . . ?
C18 C19 C20 122.4(2) . . ?
O2 C22 C21 118.45(18) . . ?
O2 C22 C17 124.77(17) . . ?
C21 C22 C17 116.67(18) . . ?
C22 C17 C18 120.15(19) . . ?
C22 C17 C16 120.78(18) . . ?
C18 C17 C16 118.50(19) . . ?
C39 C38 C37 118.4(2) . . ?
C39 C38 H38A 120.8 . . ?
C37 C38 H38A 120.8 . . ?
N2 C16 C17 124.57(19) . . ?
N2 C16 H16A 117.7 . . ?
C17 C16 H16A 117.7 . . ?
O1 C1 C2 119.02(19) . . ?
O1 C1 C6 124.58(19) . . ?
C2 C1 C6 116.4(2) . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
C40 C35 C36 113.98(19) . . ?
C40 C35 B1 121.54(19) . . ?
C36 C35 B1 124.47(19) . . ?
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 117.8(2) . . ?
C3 C2 C1 123.4(2) . . ?
C33 C34 C29 122.9(2) . . ?
C33 C34 H34A 118.5 . . ?
C29 C34 H34A 118.5 . . ?
C21 C20 C19 117.5(2) . . ?
C21 C20 H20A 121.3 . . ?
C19 C20 H20A 121.3 . . ?
C39 C40 C35 123.9(2) . . ?
C39 C40 H40A 118.0 . . ?
C35 C40 H40A 118.0 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
N1 C7 C6 124.5(2) . . ?
N1 C7 H7A 117.7 . . ?
C6 C7 H7A 117.7 . . ?
C13 C14 C15 115.91(19) . . ?
C13 C14 H14A 108.3 . . ?
C15 C14 H14A 108.3 . . ?
C13 C14 H14B 108.3 . . ?
C15 C14 H14B 108.3 . . ?
H14A C14 H14B 107.4 . . ?
F4 C21 C20 118.98(18) . . ?
F4 C21 C22 117.10(18) . . ?
C20 C21 C22 123.9(2) . . ?
N3 C10 C9 113.4(2) . . ?
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 . . ?
C37 C36 C35 122.8(2) . . ?
C37 C36 H36A 118.6 . . ?
C35 C36 H36A 118.6 . . ?
C19 C18 C17 119.3(2) . . ?
C19 C18 H18A 120.3 . . ?
C17 C18 H18A 120.3 . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 119.3(2) . . ?
C1 C6 C7 120.1(2) . . ?
C38 C39 C40 120.0(2) . . ?
C38 C39 H39A 120.0 . . ?
C40 C39 H39A 120.0 . . ?
C28 C23 C24 114.4(2) . . ?
C28 C23 B1 123.5(2) . . ?
C24 C23 B1 121.9(2) . . ?
C27 C28 C23 123.4(2) . . ?
C27 C28 H28A 118.3 . . ?
C23 C28 H28A 118.3 . . ?
C26 C27 C28 119.9(3) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C5 C4 F1 119.4(3) . . ?
C5 C4 C3 122.3(2) . . ?
F1 C4 C3 118.3(2) . . ?
C10 C9 C8 116.2(2) . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9B 108.2 . . ?
C8 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C32 C33 C34 120.4(3) . . ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 . . ?
N2 C15 C14 110.07(18) . . ?
N2 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
N2 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
N4 C12 C11 109.17(18) . . ?
N4 C12 H12A 109.8 . . ?
C11 C12 H12A 109.8 . . ?
N4 C12 H12B 109.8 . . ?
C11 C12 H12B 109.8 . . ?
H12A C12 H12B 108.3 . . ?
N3 C11 C12 109.7(2) . . ?
N3 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N3 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C41' B1 C23 100.8(5) . . ?
C41' B1 C29 117.7(5) . . ?
C23 B1 C29 107.75(17) . . ?
C41' B1 C35 110.2(5) . . ?
C23 B1 C35 110.33(18) . . ?
C29 B1 C35 109.66(18) . . ?
C23 B1 C41 112.16(19) . . ?
C29 B1 C41 105.37(18) . . ?
C35 B1 C41 111.37(18) . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31A 119.8 . . ?
C30 C31 H31A 119.8 . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C26 C25 C24 120.3(3) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
N1 C8 C9 110.16(18) . . ?
N1 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N1 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N4 C13 C14 113.04(17) . . ?
N4 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N4 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
C25 C24 C23 123.2(3) . . ?
C25 C24 H24A 118.4 . . ?
C23 C24 H24A 118.4 . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 B1 121.44(15) . . ?
C46 C41 B1 118.55(15) . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C41 C46 H46A 120.0 . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' B1 118.7(6) . . ?
C46' C41' B1 120.7(6) . . ?
C41' C42' C43' 120.0 . . ?
C41' C42' H42B 120.0 . . ?
C43' C42' H42B 120.0 . . ?
C44' C43' C42' 120.0 . . ?
C44' C43' H43B 120.0 . . ?
C42' C43' H43B 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C43' C44' H44B 120.0 . . ?
C45' C44' H44B 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45B 120.0 . . ?
C44' C45' H45B 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C45' C46' H46C 120.0 . . ?
C41' C46' H46C 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
Mn1 O2 1.8617(13) . ?
Mn1 O1 1.8751(14) . ?
Mn1 N2 2.0838(17) . ?
Mn1 N1 2.0919(18) . ?
Mn1 N4 2.1720(19) . ?
Mn1 N3 2.187(2) . ?
F4 C21 1.360(2) . ?
F2 C2 1.342(3) . ?
F3 C19 1.359(2) . ?
N2 C16 1.281(3) . ?
N2 C15 1.477(2) . ?
O1 C1 1.329(2) . ?
C26 C25 1.372(4) . ?
C26 C27 1.381(4) . ?
C26 H26A 0.9300 . ?
O2 C22 1.328(2) . ?
N1 C7 1.281(3) . ?
N1 C8 1.475(3) . ?
N3 C11 1.472(3) . ?
N3 C10 1.480(3) . ?
N3 H3 0.83(2) . ?
N4 C12 1.477(3) . ?
N4 C13 1.485(3) . ?
N4 H4 0.84(2) . ?
F1 C4 1.362(3) . ?
C29 C34 1.397(3) . ?
C29 C30 1.397(3) . ?
C29 B1 1.650(3) . ?
C19 C18 1.362(3) . ?
C19 C20 1.375(3) . ?
C22 C21 1.394(3) . ?
C22 C17 1.404(3) . ?
C17 C18 1.404(3) . ?
C17 C16 1.449(3) . ?
C38 C39 1.378(3) . ?
C38 C37 1.381(3) . ?
C38 H38A 0.9300 . ?
C16 H16A 0.9300 . ?
C1 C2 1.403(3) . ?
C1 C6 1.408(3) . ?
C5 C4 1.356(4) . ?
C5 C6 1.402(3) . ?
C5 H5A 0.9300 . ?
C35 C40 1.401(3) . ?
C35 C36 1.402(3) . ?
C35 B1 1.654(3) . ?
C30 C31 1.386(3) . ?
C30 H30A 0.9300 . ?
C2 C3 1.365(3) . ?
C34 C33 1.385(3) . ?
C34 H34A 0.9300 . ?
C20 C21 1.363(3) . ?
C20 H20A 0.9300 . ?
C40 C39 1.384(3) . ?
C40 H40A 0.9300 . ?
C37 C36 1.389(3) . ?
C37 H37A 0.9300 . ?
C7 C6 1.449(3) . ?
C7 H7A 0.9300 . ?
C14 C13 1.509(3) . ?
C14 C15 1.522(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C10 C9 1.514(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C36 H36A 0.9300 . ?
C18 H18A 0.9300 . ?
C39 H39A 0.9300 . ?
C23 C28 1.393(3) . ?
C23 C24 1.400(3) . ?
C23 B1 1.650(3) . ?
C28 C27 1.385(3) . ?
C28 H28A 0.9300 . ?
C27 H27A 0.9300 . ?
C4 C3 1.372(4) . ?
C9 C8 1.519(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C33 C32 1.374(4) . ?
C33 H33A 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C12 C11 1.510(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
B1 C41' 1.567(7) . ?
B1 C41 1.711(3) . ?
C31 C32 1.375(4) . ?
C31 H31A 0.9300 . ?
C3 H3A 0.9300 . ?
C25 C24 1.381(4) . ?
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 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C43 1.3900 . ?
C42 H42A 0.9300 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9300 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9300 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9300 . ?
C46 H46A 0.9300 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C42' H42B 0.9300 . ?
C43' C44' 1.3900 . ?
C43' H43B 0.9300 . ?
C44' C45' 1.3900 . ?
C44' H44B 0.9300 . ?
C45' C46' 1.3900 . ?
C45' H45B 0.9300 . ?
C46' H46C 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 62.47(16) . . . . ?
N1 Mn1 O1 C1 -44.93(16) . . . . ?
N4 Mn1 O1 C1 147.59(16) . . . . ?
N3 Mn1 O1 C1 -131.92(16) . . . . ?
N2 Mn1 O2 C22 -38.99(15) . . . . ?
N1 Mn1 O2 C22 68.48(15) . . . . ?
N4 Mn1 O2 C22 -124.09(15) . . . . ?
N3 Mn1 O2 C22 155.56(16) . . . . ?
Mn1 O2 C22 C21 -152.08(15) . . . . ?
Mn1 O2 C22 C17 31.9(3) . . . . ?
O2 C22 C17 C18 174.33(19) . . . . ?
C21 C22 C17 C18 -1.7(3) . . . . ?
O2 C22 C17 C16 3.2(3) . . . . ?
C21 C22 C17 C16 -172.89(19) . . . . ?
C15 N2 C16 C17 165.94(19) . . . . ?
Mn1 N2 C16 C17 -5.1(3) . . . . ?
C22 C17 C16 N2 -15.6(3) . . . . ?
C18 C17 C16 N2 173.1(2) . . . . ?
Mn1 O1 C1 C2 -145.56(17) . . . . ?
Mn1 O1 C1 C6 36.3(3) . . . . ?
C34 C29 C30 C31 -0.8(3) . . . . ?
B1 C29 C30 C31 -175.6(2) . . . . ?
O1 C1 C2 F2 1.9(3) . . . . ?
C6 C1 C2 F2 -179.8(2) . . . . ?
O1 C1 C2 C3 -179.1(2) . . . . ?
C6 C1 C2 C3 -0.8(4) . . . . ?
C30 C29 C34 C33 1.6(3) . . . . ?
B1 C29 C34 C33 176.3(2) . . . . ?
F3 C19 C20 C21 179.51(19) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C36 C35 C40 C39 0.8(3) . . . . ?
B1 C35 C40 C39 -178.1(2) . . . . ?
C39 C38 C37 C36 1.1(3) . . . . ?
C8 N1 C7 C6 168.4(2) . . . . ?
Mn1 N1 C7 C6 -5.2(3) . . . . ?
C19 C20 C21 F4 -178.0(2) . . . . ?
C19 C20 C21 C22 0.3(3) . . . . ?
O2 C22 C21 F4 2.7(3) . . . . ?
C17 C22 C21 F4 179.03(18) . . . . ?
O2 C22 C21 C20 -175.6(2) . . . . ?
C17 C22 C21 C20 0.7(3) . . . . ?
C11 N3 C10 C9 178.6(2) . . . . ?
Mn1 N3 C10 C9 -57.5(2) . . . . ?
C38 C37 C36 C35 -1.1(3) . . . . ?
C40 C35 C36 C37 0.1(3) . . . . ?
B1 C35 C36 C37 179.0(2) . . . . ?
F3 C19 C18 C17 179.46(19) . . . . ?
C20 C19 C18 C17 -0.8(3) . . . . ?
C22 C17 C18 C19 1.8(3) . . . . ?
C16 C17 C18 C19 173.17(19) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C4 C5 C6 C7 174.6(2) . . . . ?
O1 C1 C6 C5 178.1(2) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
O1 C1 C6 C7 4.4(3) . . . . ?
C2 C1 C6 C7 -173.7(2) . . . . ?
N1 C7 C6 C5 167.0(2) . . . . ?
N1 C7 C6 C1 -19.2(4) . . . . ?
C37 C38 C39 C40 -0.3(4) . . . . ?
C35 C40 C39 C38 -0.7(4) . . . . ?
C24 C23 C28 C27 -0.7(4) . . . . ?
B1 C23 C28 C27 173.8(2) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C23 C28 C27 C26 -0.3(4) . . . . ?
C6 C5 C4 F1 -179.5(2) . . . . ?
C6 C5 C4 C3 -0.9(4) . . . . ?
N3 C10 C9 C8 66.9(3) . . . . ?
C29 C34 C33 C32 -0.5(4) . . . . ?
C16 N2 C15 C14 -104.1(2) . . . . ?
Mn1 N2 C15 C14 67.5(2) . . . . ?
C13 C14 C15 N2 -66.4(2) . . . . ?
C13 N4 C12 C11 170.7(2) . . . . ?
Mn1 N4 C12 C11 40.4(2) . . . . ?
C10 N3 C11 C12 171.30(19) . . . . ?
Mn1 N3 C11 C12 42.5(2) . . . . ?
N4 C12 C11 N3 -56.8(3) . . . . ?
C28 C23 B1 C41' 153.6(5) . . . . ?
C24 C23 B1 C41' -32.3(5) . . . . ?
C28 C23 B1 C29 -82.5(2) . . . . ?
C24 C23 B1 C29 91.6(2) . . . . ?
C28 C23 B1 C35 37.2(3) . . . . ?
C24 C23 B1 C35 -148.7(2) . . . . ?
C28 C23 B1 C41 162.0(2) . . . . ?
C24 C23 B1 C41 -24.0(3) . . . . ?
C34 C29 B1 C41' -96.5(6) . . . . ?
C30 C29 B1 C41' 77.8(6) . . . . ?
C34 C29 B1 C23 150.5(2) . . . . ?
C30 C29 B1 C23 -35.1(3) . . . . ?
C34 C29 B1 C35 30.4(3) . . . . ?
C30 C29 B1 C35 -155.23(19) . . . . ?
C34 C29 B1 C41 -89.5(2) . . . . ?
C30 C29 B1 C41 84.8(2) . . . . ?
C40 C35 B1 C41' 173.1(5) . . . . ?
C36 C35 B1 C41' -5.7(5) . . . . ?
C40 C35 B1 C23 -76.5(3) . . . . ?
C36 C35 B1 C23 104.7(2) . . . . ?
C40 C35 B1 C29 42.0(3) . . . . ?
C36 C35 B1 C29 -136.8(2) . . . . ?
C40 C35 B1 C41 158.3(2) . . . . ?
C36 C35 B1 C41 -20.6(3) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
F2 C2 C3 C4 179.8(2) . . . . ?
C1 C2 C3 C4 0.8(4) . . . . ?
C5 C4 C3 C2 0.0(4) . . . . ?
F1 C4 C3 C2 178.7(2) . . . . ?
C27 C26 C25 C24 -0.8(4) . . . . ?
C7 N1 C8 C9 -109.6(2) . . . . ?
Mn1 N1 C8 C9 64.4(2) . . . . ?
C10 C9 C8 N1 -68.3(3) . . . . ?
C12 N4 C13 C14 174.8(2) . . . . ?
Mn1 N4 C13 C14 -59.5(2) . . . . ?
C15 C14 C13 N4 64.1(3) . . . . ?
C26 C25 C24 C23 -0.3(4) . . . . ?
C28 C23 C24 C25 1.0(4) . . . . ?
B1 C23 C24 C25 -173.6(2) . . . . ?
C34 C33 C32 C31 -1.4(4) . . . . ?
C30 C31 C32 C33 2.1(4) . . . . ?
C23 B1 C41 C42 124.27(18) . . . . ?
C29 B1 C41 C42 7.3(2) . . . . ?
C35 B1 C41 C42 -111.52(19) . . . . ?
C23 B1 C41 C46 -56.5(2) . . . . ?
C29 B1 C41 C46 -173.43(15) . . . . ?
C35 B1 C41 C46 67.7(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
B1 C41 C42 C43 179.2(2) . . . . ?
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 -179.3(2) . . . . ?
C23 B1 C41' C42' 136.4(6) . . . . ?
C29 B1 C41' C42' 19.6(8) . . . . ?
C35 B1 C41' C42' -107.1(6) . . . . ?
C23 B1 C41' C46' -52.1(7) . . . . ?
C29 B1 C41' C46' -168.9(4) . . . . ?
C35 B1 C41' C46' 64.4(7) . . . . ?
C46' C41' C42' C43' 0.0 . . . . ?
B1 C41' C42' C43' 171.5(10) . . . . ?
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' -171.4(10) . . . . ?
