#------------------------------------------------------------------------------
#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061707.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_7061707
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_absolute_configuration unk
_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      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_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                105.671(5)
_cell_angle_beta                 102.257(4)
_cell_angle_gamma                111.727(6)
_cell_formula_units_Z            2
_cell_length_a                   13.0849(7)
_cell_length_b                   13.4898(9)
_cell_length_c                   14.2694(6)
_cell_measurement_reflns_used    5613
_cell_measurement_temperature    160.0(1)
_cell_measurement_theta_max      32.3160
_cell_measurement_theta_min      2.9661
_cell_volume                     2111.0(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      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  0.0341
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21030
_diffrn_reflns_point_group_measured_fraction_full 0.661
_diffrn_reflns_point_group_measured_fraction_max 0.641
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.070
_diffrn_reflns_theta_min         2.972
_exptl_absorpt_coefficient_mu    2.258
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81551
_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    1.492
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.881
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.021(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         14503
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1251P)²+7.1504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2163
_refine_ls_wR_factor_ref         0.2329
_reflns_Friedel_coverage         0.283
_reflns_Friedel_fraction_full    0.324
_reflns_Friedel_fraction_max     0.283
_reflns_number_gt                11596
_reflns_number_total             14503
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           6_160
_cod_depositor_comments
;
Adding full bibliography for 7061703--7061711.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C92 H88 B2 Br4 F4 Mn2 N8 O4'
_cod_original_formula_weight         1896.84
_cod_original_formula_moiety         '2(C22 H24 Br2 F2 Mn N4 O2), 2(C24 H20 B)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2111.0(2)
_cod_database_code               7061707
_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'
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
Br4 Br 0.15986(11) 0.03399(9) 0.48607(9) 0.0442(3) Uani 1 1 d . . . . .
Br2 Br -0.80595(11) -1.00690(12) -0.01073(10) 0.0500(3) Uani 1 1 d . . . . .
Mn1 Mn -0.32255(12) -0.83555(11) 0.45781(10) 0.0237(3) Uani 1 1 d . . . . .
Mn2 Mn 0.31154(12) 0.53098(11) 0.94932(10) 0.0241(3) Uani 1 1 d . . . . .
Br1 Br -0.0153(2) -0.20400(14) 0.6115(2) 0.1049(8) Uani 1 1 d . . . . .
Br3 Br 0.95511(14) 0.88572(18) 1.1312(3) 0.1113(10) Uani 1 1 d . . . . .
O1 O -0.1753(6) -0.7063(6) 0.5313(5) 0.0292(14) Uani 1 1 d . . . . .
F3 F 0.5573(5) 0.8982(5) 1.0416(5) 0.0374(14) Uani 1 1 d . . . . .
F1 F 0.0434(6) -0.5734(6) 0.5493(6) 0.0459(17) Uani 1 1 d . . . . .
O3 O 0.4322(6) 0.6819(6) 1.0220(5) 0.0288(14) Uani 1 1 d . . . . .
O4 O 0.1879(6) 0.3831(6) 0.8721(5) 0.0273(14) Uani 1 1 d . . . . .
O2 O -0.4677(6) -0.9645(6) 0.3769(5) 0.0270(14) Uani 1 1 d . . . . .
F2 F -0.7005(6) -1.0816(7) 0.3271(5) 0.0453(16) Uani 1 1 d . . . . .
F4 F 0.0798(8) 0.1551(6) 0.8280(6) 0.055(2) Uani 1 1 d . . . . .
C9 C -0.6603(8) -1.0359(8) 0.2613(7) 0.0274(19) Uani 1 1 d . . . . .
N5 N 0.3067(7) 0.5489(7) 0.8078(6) 0.0260(16) Uani 1 1 d . . . . .
C12 C -0.5792(10) -0.9425(9) 0.1263(8) 0.031(2) Uani 1 1 d . . . . .
H12A H -0.552135 -0.913545 0.079419 0.037 Uiso 1 1 calc R U . . .
N3 N -0.2253(8) -0.9397(8) 0.4696(7) 0.0317(18) Uani 1 1 d . . . . .
H33A H -0.278373 -1.019266 0.420601 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6143(8) 0.8339(8) 1.0519(7) 0.0248(18) Uani 1 1 d . . . . .
C57 C 0.5137(12) -0.3176(10) 0.4201(9) 0.040(3) Uani 1 1 d . . . . .
N1 N -0.4000(8) -0.7261(8) 0.5030(6) 0.0286(17) Uani 1 1 d . . . . .
C13 C -0.4984(8) -0.9305(8) 0.2177(7) 0.0239(18) Uani 1 1 d . . . . .
C2 C -0.0321(9) -0.5250(9) 0.5525(7) 0.033(2) Uani 1 1 d . . . . .
N6 N 0.4337(7) 0.4701(7) 0.9954(6) 0.0261(16) Uani 1 1 d . . . . .
C35 C 0.2292(8) 0.3437(7) 0.7119(6) 0.0222(17) Uani 1 1 d . . . . .
N7 N 0.2697(8) 0.5086(8) 1.0851(7) 0.036(2) Uani 1 1 d . . . . .
H77B H 0.337219 0.569463 1.145896 0.044 Uiso 1 1 calc R U . . .
C1 C -0.1501(9) -0.6010(8) 0.5379(7) 0.029(2) Uani 1 1 d . . . . .
C10 C -0.7375(8) -1.0464(10) 0.1741(8) 0.036(2) Uani 1 1 d . . . . .
H10A H -0.817872 -1.086917 0.158674 0.044 Uiso 1 1 calc R U . . .
N8 N 0.1925(8) 0.6129(8) 0.9554(7) 0.035(2) Uani 1 1 d . . . . .
H88B H 0.114851 0.554469 0.905090 0.042 Uiso 1 1 calc R U . . .
N2 N -0.2924(8) -0.8418(8) 0.3167(7) 0.0309(18) Uani 1 1 d . . . . .
C27 C 0.7278(10) 0.7030(10) 1.0728(8) 0.036(2) Uani 1 1 d . . . . .
H27A H 0.767419 0.659039 1.079134 0.043 Uiso 1 1 calc R U . . .
C33 C 0.1677(8) 0.1448(8) 0.6048(8) 0.029(2) Uani 1 1 d . . . . .
C34 C 0.2200(9) 0.2612(8) 0.6211(7) 0.0272(19) Uani 1 1 d . . . . .
H34A H 0.248730 0.284587 0.572417 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1258(10) 0.1897(9) 0.7619(8) 0.034(2) Uani 1 1 d . . . . .
C8 C -0.5375(7) -0.9743(7) 0.2888(7) 0.0228(17) Uani 1 1 d . U . . .
C11 C -0.6953(9) -0.9962(9) 0.1079(8) 0.033(2) Uani 1 1 d . . . . .
C29 C 0.5464(9) 0.5330(9) 1.0349(7) 0.0282(19) Uani 1 1 d . . . . .
H29A H 0.592066 0.499254 1.057221 0.034 Uiso 1 1 calc R U . . .
C25 C 0.7345(9) 0.8862(9) 1.0769(7) 0.029(2) Uani 1 1 d . . . . .
H25A H 0.776250 0.962540 1.084852 0.035 Uiso 1 1 calc R U . . .
C30 C 0.1822(8) 0.3086(7) 0.7840(7) 0.0256(19) Uani 1 1 d . . . . .
C58 C 0.4684(12) -0.2816(9) 0.3426(7) 0.037(2) Uani 1 1 d . . . . .
H58A H 0.391375 -0.292406 0.327519 0.044 Uiso 1 1 calc R U . . .
C19 C -0.3127(11) -0.9654(10) 0.6008(9) 0.040(3) Uani 1 1 d . . . . .
H19A H -0.375139 -1.039873 0.551140 0.048 Uiso 1 1 calc R U . . .
H19B H -0.298996 -0.967624 0.669536 0.048 Uiso 1 1 calc R U . . .
C3 C 0.0077(11) -0.4116(11) 0.5705(9) 0.042(3) Uani 1 1 d . . . . .
H3A H 0.084640 -0.366230 0.577547 0.051 Uiso 1 1 calc R U . . .
C26 C 0.7892(10) 0.8173(11) 1.0894(10) 0.039(3) Uani 1 1 d . . . . .
N4 N -0.3475(8) -0.8726(7) 0.5973(7) 0.0295(17) Uani 1 1 d . . . . .
H44C H -0.291874 -0.802840 0.658709 0.035 Uiso 1 1 calc R U . . .
C48 C 0.2758(12) -0.7696(11) 0.3235(8) 0.040(3) Uani 1 1 d . . . . .
H48A H 0.243232 -0.849582 0.291067 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1727(9) -0.8144(10) 0.3152(9) 0.038(2) Uani 1 1 d . . . . .
H15A H -0.117846 -0.738498 0.367916 0.045 Uiso 1 1 calc R U . . .
H15B H -0.170141 -0.812806 0.248120 0.045 Uiso 1 1 calc R U . . .
C56 C 0.2230(12) -0.4003(11) 0.3869(8) 0.039(3) Uani 1 1 d . . . . .
H56A H 0.210465 -0.468050 0.336246 0.046 Uiso 1 1 calc R U . . .
C23 C 0.5464(9) 0.7186(9) 1.0375(7) 0.0278(19) Uani 1 1 d . . . . .
C6 C -0.2272(10) -0.5509(9) 0.5410(8) 0.033(2) Uani 1 1 d . . . . .
C45 C 0.3709(9) -0.5264(9) 0.4170(7) 0.0259(19) Uani 1 1 d . . . . .
C38 C 0.3530(12) 0.3711(10) 1.1019(8) 0.041(3) Uani 1 1 d . . . . .
H38A H 0.420038 0.432055 1.161485 0.050 Uiso 1 1 calc R U . . .
H38B H 0.333967 0.299967 1.113867 0.050 Uiso 1 1 calc R U . . .
C67 C 0.5783(11) -0.4033(12) 0.7437(8) 0.039(3) Uani 1 1 d . . . . .
H67A H 0.572145 -0.461021 0.769308 0.047 Uiso 1 1 calc R U . . .
C63 C 0.5109(11) -0.3503(9) 0.5991(8) 0.038(2) Uani 1 1 d . . . . .
C37 C 0.3887(10) 0.3582(9) 1.0099(8) 0.035(2) Uani 1 1 d . . . . .
H37A H 0.322072 0.299590 0.948737 0.042 Uiso 1 1 calc R U . . .
H37B H 0.449529 0.333255 1.018330 0.042 Uiso 1 1 calc R U . . .
C50 C 0.4256(11) -0.5811(10) 0.3627(8) 0.037(2) Uani 1 1 d . . . . .
H50A H 0.495377 -0.535461 0.356711 0.045 Uiso 1 1 calc R U . . .
B1 B 0.4288(12) -0.3853(11) 0.4786(9) 0.034(2) Uani 1 1 d . . . . .
C46 C 0.2680(10) -0.6013(10) 0.4233(8) 0.035(2) Uani 1 1 d . . . . .
H46A H 0.229624 -0.569699 0.460445 0.042 Uiso 1 1 calc R U . . .
C44 C 0.3274(9) 0.6630(8) 0.8015(8) 0.031(2) Uani 1 1 d . . . . .
H44A H 0.330131 0.660471 0.733490 0.037 Uiso 1 1 calc R U . . .
H44B H 0.402361 0.722601 0.853188 0.037 Uiso 1 1 calc R U . . .
C60 C 0.6495(16) -0.2173(11) 0.3101(10) 0.057(4) Uani 1 1 d . . . . .
H60A H 0.692897 -0.189870 0.270790 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2745(9) 0.4640(8) 0.7215(7) 0.0280(19) Uani 1 1 d . . . . .
H36A H 0.280447 0.480011 0.662928 0.034 Uiso 1 1 calc R U . . .
C14 C -0.3736(8) -0.8776(8) 0.2321(7) 0.0268(18) Uani 1 1 d . . . . .
H14A H -0.352968 -0.870027 0.175041 0.032 Uiso 1 1 calc R U . . .
C47 C 0.2198(10) -0.7207(10) 0.3772(8) 0.039(3) Uani 1 1 d . . . . .
H47A H 0.150029 -0.767155 0.382609 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1192(10) 0.1086(8) 0.6734(8) 0.035(2) Uani 1 1 d . . . . .
H32A H 0.082275 0.030210 0.660782 0.042 Uiso 1 1 calc R U . . .
C68 C 0.5077(9) -0.4331(9) 0.6421(7) 0.029(2) Uani 1 1 d . . . . .
H68A H 0.456752 -0.510531 0.601516 0.035 Uiso 1 1 calc R U . . .
C43 C 0.2312(10) 0.6917(9) 0.8197(8) 0.036(2) Uani 1 1 d . . . . .
H43A H 0.239953 0.759262 0.803750 0.043 Uiso 1 1 calc R U . . .
H43B H 0.156855 0.628125 0.770577 0.043 Uiso 1 1 calc R U . . .
C41 C 0.1820(11) 0.6358(11) 1.0584(9) 0.045(3) Uani 1 1 d . . . . .
H41A H 0.114884 0.650815 1.057679 0.054 Uiso 1 1 calc R U . . .
H41B H 0.251736 0.704037 1.109018 0.054 Uiso 1 1 calc R U . . .
C18 C -0.2026(11) -0.9406(10) 0.5749(9) 0.039(3) Uani 1 1 d . . . . .
H18A H -0.140255 -0.866275 0.624850 0.047 Uiso 1 1 calc R U . . .
H18B H -0.177878 -0.999407 0.578326 0.047 Uiso 1 1 calc R U . . .
C61 C 0.6970(14) -0.2448(12) 0.3902(13) 0.054(3) Uani 1 1 d . . . . .
H61A H 0.775611 -0.229024 0.408855 0.065 Uiso 1 1 calc R U . . .
C39 C 0.2503(11) 0.3981(10) 1.0981(8) 0.040(3) Uani 1 1 d . . . . .
H39A H 0.181559 0.335557 1.040943 0.047 Uiso 1 1 calc R U . . .
H39B H 0.234035 0.401415 1.161802 0.047 Uiso 1 1 calc R U . . .
C7 C -0.3469(10) -0.6155(10) 0.5340(8) 0.033(2) Uani 1 1 d . . . . .
H7A H -0.387639 -0.574459 0.553126 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0712(15) -0.3644(11) 0.5782(11) 0.056(4) Uani 1 1 d . . . . .
C52 C 0.3381(10) -0.2426(10) 0.5479(8) 0.036(2) Uani 1 1 d . . . . .
H52A H 0.403290 -0.202794 0.608778 0.043 Uiso 1 1 calc R U . . .
C21 C -0.4996(10) -0.8054(11) 0.6129(8) 0.036(2) Uani 1 1 d . . . . .
H21A H -0.572303 -0.826060 0.627230 0.044 Uiso 1 1 calc R U . . .
H21B H -0.439321 -0.736505 0.671432 0.044 Uiso 1 1 calc R U . . .
C17 C -0.1162(9) -0.9025(11) 0.4442(9) 0.040(3) Uani 1 1 d . . . . .
H17A H -0.081150 -0.953092 0.452294 0.048 Uiso 1 1 calc R U . . .
H17B H -0.060925 -0.824843 0.493480 0.048 Uiso 1 1 calc R U . . .
C16 C -0.1362(10) -0.9041(12) 0.3353(10) 0.042(3) Uani 1 1 d . . . . .
H16A H -0.196503 -0.980277 0.286769 0.051 Uiso 1 1 calc R U . . .
H16B H -0.064458 -0.892135 0.320624 0.051 Uiso 1 1 calc R U . . .
C20 C -0.4656(10) -0.9038(11) 0.6048(9) 0.038(2) Uani 1 1 d . . . . .
H20A H -0.467225 -0.923167 0.665326 0.046 Uiso 1 1 calc R U . . .
H20B H -0.523006 -0.971723 0.543902 0.046 Uiso 1 1 calc R U . . .
C62 C 0.6305(13) -0.2945(12) 0.4420(12) 0.050(3) Uani 1 1 d . . . . .
H62A H 0.664830 -0.313604 0.493918 0.060 Uiso 1 1 calc R U . . .
C49 C 0.3799(13) -0.7003(12) 0.3177(8) 0.044(3) Uani 1 1 d . . . . .
H49A H 0.419691 -0.733132 0.283696 0.053 Uiso 1 1 calc R U . . .
C55 C 0.1390(11) -0.3597(10) 0.3707(9) 0.038(2) Uani 1 1 d . . . . .
H55A H 0.072281 -0.401159 0.311039 0.046 Uiso 1 1 calc R U . . .
C51 C 0.3251(10) -0.3441(9) 0.4754(7) 0.029(2) Uani 1 1 d . . . . .
C59 C 0.5329(13) -0.2323(10) 0.2901(9) 0.046(3) Uani 1 1 d . . . . .
H59A H 0.500707 -0.208527 0.241151 0.055 Uiso 1 1 calc R U . . .
C40 C 0.1673(12) 0.5350(13) 1.0889(9) 0.051(3) Uani 1 1 d . . . . .
H40A H 0.094248 0.468147 1.041708 0.062 Uiso 1 1 calc R U . . .
H40B H 0.164388 0.552844 1.158522 0.062 Uiso 1 1 calc R U . . .
C28 C 0.6063(9) 0.6527(9) 1.0466(7) 0.030(2) Uani 1 1 d . . . . .
C53 C 0.2580(12) -0.1989(10) 0.5329(10) 0.043(3) Uani 1 1 d . . . . .
H53A H 0.272242 -0.129712 0.582472 0.051 Uiso 1 1 calc R U . . .
C22 C -0.5154(9) -0.7771(9) 0.5163(8) 0.031(2) Uani 1 1 d . . . . .
H22A H -0.569579 -0.846924 0.455874 0.037 Uiso 1 1 calc R U . . .
H22B H -0.548111 -0.722795 0.522882 0.037 Uiso 1 1 calc R U . . .
C42 C 0.2244(10) 0.7149(10) 0.9262(9) 0.041(3) Uani 1 1 d . . . . .
H42A H 0.299923 0.775426 0.976229 0.049 Uiso 1 1 calc R U . . .
H42B H 0.166881 0.743404 0.930658 0.049 Uiso 1 1 calc R U . . .
C5 C -0.1869(13) -0.4331(10) 0.5622(9) 0.045(3) Uani 1 1 d . . . . .
H5A H -0.238331 -0.400733 0.565672 0.054 Uiso 1 1 calc R U . . .
C54 C 0.1550(12) -0.2577(11) 0.4435(10) 0.044(3) Uani 1 1 d . . . . .
H54A H 0.100377 -0.229331 0.433816 0.053 Uiso 1 1 calc R U . . .
C64 C 0.5920(13) -0.2374(12) 0.6652(11) 0.058(4) Uani 1 1 d . . . . .
H64A H 0.601188 -0.178885 0.640211 0.069 Uiso 1 1 calc R U . . .
C65 C 0.6593(15) -0.2085(13) 0.7658(12) 0.069(5) Uani 1 1 d . . . . .
H65A H 0.708504 -0.131271 0.808332 0.083 Uiso 1 1 calc R U . . .
C66 C 0.6544(13) -0.2937(13) 0.8044(9) 0.052(3) Uani 1 1 d . . . . .
H66A H 0.702998 -0.274763 0.871054 0.063 Uiso 1 1 calc R U . . .
C82 C 0.8790(8) 0.3476(9) 0.8541(7) 0.0263(18) Uani 1 1 d . . . . .
H82A H 0.899553 0.289186 0.856889 0.032 Uiso 1 1 calc R U . . .
C71 C 0.4186(10) 0.1419(13) 0.8179(8) 0.043(3) Uani 1 1 d . . . . .
H71A H 0.364371 0.165301 0.791176 0.052 Uiso 1 1 calc R U . . .
C80 C 0.9251(9) 0.2905(9) 1.1215(8) 0.030(2) Uani 1 1 d . . . . .
H80A H 0.925431 0.353206 1.169203 0.036 Uiso 1 1 calc R U . . .
C73 C 0.4634(13) -0.0020(13) 0.8544(12) 0.062(4) Uani 1 1 d . . . . .
H73A H 0.440328 -0.077681 0.849724 0.074 Uiso 1 1 calc R U . . .
C75 C 0.8467(9) 0.2426(9) 1.0186(8) 0.031(2) Uani 1 1 d . . . . .
B2 B 0.7585(10) 0.2970(10) 0.9810(9) 0.028(2) Uani 1 1 d . . . . .
C81 C 0.8097(8) 0.3680(8) 0.9100(7) 0.0269(19) Uani 1 1 d . . . . .
C84 C 0.8982(10) 0.5007(11) 0.7927(8) 0.038(3) Uani 1 1 d . . . . .
H84A H 0.929000 0.545105 0.756476 0.046 Uiso 1 1 calc R U . . .
C86 C 0.7843(10) 0.4594(10) 0.9016(9) 0.036(2) Uani 1 1 d . . . . .
H86A H 0.735133 0.476277 0.934509 0.043 Uiso 1 1 calc R U . . .
C70 C 0.5387(10) 0.2229(11) 0.8655(7) 0.034(2) Uani 1 1 d . . . . .
H70A H 0.562655 0.297325 0.866367 0.041 Uiso 1 1 calc R U . . .
C89 C 0.8348(12) 0.5652(12) 1.2332(10) 0.050(3) Uani 1 1 d . . . . .
H89A H 0.889721 0.642661 1.266855 0.060 Uiso 1 1 calc R U . . .
C87 C 0.7523(9) 0.3813(9) 1.0838(7) 0.0270(19) Uani 1 1 d . . . . .
C77 C 0.9317(11) 0.1052(10) 0.9845(10) 0.039(2) Uani 1 1 d . . . . .
H77A H 0.932427 0.042570 0.937678 0.047 Uiso 1 1 calc R U . . .
C88 C 0.8354(10) 0.4979(10) 1.1408(8) 0.035(2) Uani 1 1 d . . . . .
H88A H 0.893364 0.531390 1.115278 0.042 Uiso 1 1 calc R U . . .
C91 C 0.6689(13) 0.4042(13) 1.2220(9) 0.046(3) Uani 1 1 d . . . . .
H91A H 0.611398 0.371259 1.248229 0.055 Uiso 1 1 calc R U . . .
C92 C 0.6698(11) 0.3388(10) 1.1290(8) 0.036(2) Uani 1 1 d . . . . .
H92A H 0.612292 0.262437 1.094781 0.043 Uiso 1 1 calc R U . . .
C79 C 1.0019(9) 0.2484(11) 1.1549(9) 0.035(2) Uani 1 1 d . . . . .
H79A H 1.050699 0.281830 1.224085 0.042 Uiso 1 1 calc R U . . .
C69 C 0.6211(10) 0.1925(10) 0.9109(8) 0.033(2) Uani 1 1 d . . . . .
C78 C 1.0064(10) 0.1577(11) 1.0865(10) 0.041(3) Uani 1 1 d . . . . .
H78A H 1.059868 0.131544 1.108964 0.049 Uiso 1 1 calc R U . . .
C83 C 0.9201(9) 0.4075(10) 0.7943(8) 0.033(2) Uani 1 1 d . . . . .
H83A H 0.962322 0.385511 0.755276 0.040 Uiso 1 1 calc R U . . .
C85 C 0.8289(11) 0.5244(11) 0.8472(9) 0.042(3) Uani 1 1 d . . . . .
H85A H 0.812101 0.585566 0.847121 0.051 Uiso 1 1 calc R U . . .
C74 C 0.5801(11) 0.0794(11) 0.9051(10) 0.045(3) Uani 1 1 d . . . . .
H74A H 0.633127 0.057312 0.936608 0.054 Uiso 1 1 calc R U . . .
C76 C 0.8523(10) 0.1506(9) 0.9526(8) 0.035(2) Uani 1 1 d . . . . .
H76A H 0.802147 0.115870 0.883715 0.042 Uiso 1 1 calc R U . . .
C72 C 0.3802(12) 0.0293(14) 0.8102(10) 0.056(4) Uani 1 1 d . . . . .
H72A H 0.301414 -0.024163 0.776691 0.067 Uiso 1 1 calc R U . . .
C90 C 0.7519(13) 0.5165(13) 1.2752(9) 0.050(3) Uani 1 1 d . . . . .
H90A H 0.752899 0.559833 1.338701 0.060 Uiso 1 1 calc R U . . .
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'
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'
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 176.5(3) . . ?
O2 Mn1 N2 86.7(3) . . ?
O1 Mn1 N2 89.8(3) . . ?
O2 Mn1 N1 93.3(3) . . ?
O1 Mn1 N1 88.0(3) . . ?
N2 Mn1 N1 112.8(3) . . ?
O2 Mn1 N3 94.3(3) . . ?
O1 Mn1 N3 85.5(3) . . ?
N2 Mn1 N3 86.4(3) . . ?
N1 Mn1 N3 159.7(3) . . ?
O2 Mn1 N4 88.2(3) . . ?
O1 Mn1 N4 95.2(3) . . ?
N2 Mn1 N4 164.3(3) . . ?
N1 Mn1 N4 82.4(3) . . ?
N3 Mn1 N4 79.2(3) . . ?
O4 Mn2 O3 177.1(3) . . ?
O4 Mn2 N5 86.8(3) . . ?
O3 Mn2 N5 90.9(3) . . ?
O4 Mn2 N6 94.0(3) . . ?
O3 Mn2 N6 88.5(3) . . ?
N5 Mn2 N6 111.0(3) . . ?
O4 Mn2 N7 86.3(3) . . ?
O3 Mn2 N7 95.5(3) . . ?
N5 Mn2 N7 164.7(3) . . ?
N6 Mn2 N7 83.0(3) . . ?
O4 Mn2 N8 93.1(3) . . ?
O3 Mn2 N8 85.0(3) . . ?
N5 Mn2 N8 86.5(3) . . ?
N6 Mn2 N8 161.4(3) . . ?
N7 Mn2 N8 80.4(4) . . ?
C1 O1 Mn1 125.6(6) . . ?
C23 O3 Mn2 127.5(6) . . ?
C30 O4 Mn2 124.6(6) . . ?
C8 O2 Mn1 123.4(6) . . ?
F2 C9 C10 119.9(9) . . ?
F2 C9 C8 117.6(8) . . ?
C10 C9 C8 122.4(10) . . ?
C36 N5 C44 116.7(8) . . ?
C36 N5 Mn2 123.9(7) . . ?
C44 N5 Mn2 119.0(6) . . ?
C11 C12 C13 119.6(10) . . ?
C18 N3 C17 111.8(9) . . ?
C18 N3 Mn1 107.0(6) . . ?
C17 N3 Mn1 115.9(7) . . ?
F3 C24 C25 117.9(9) . . ?
F3 C24 C23 117.3(9) . . ?
C25 C24 C23 124.8(9) . . ?
C62 C57 C58 115.7(11) . . ?
C62 C57 B1 123.0(10) . . ?
C58 C57 B1 121.3(11) . . ?
C7 N1 C22 116.8(9) . . ?
C7 N1 Mn1 124.1(8) . . ?
C22 N1 Mn1 118.3(7) . . ?
C8 C13 C12 121.0(9) . . ?
C8 C13 C14 120.9(8) . . ?
C12 C13 C14 118.0(9) . . ?
C3 C2 F1 119.6(10) . . ?
C3 C2 C1 124.3(11) . . ?
F1 C2 C1 116.1(9) . . ?
C29 N6 C37 115.6(8) . . ?
C29 N6 Mn2 124.6(7) . . ?
C37 N6 Mn2 117.8(7) . . ?
C30 C35 C34 120.5(8) . . ?
C30 C35 C36 121.2(8) . . ?
C34 C35 C36 117.9(8) . . ?
C39 N7 C40 111.5(9) . . ?
C39 N7 Mn2 118.3(7) . . ?
C40 N7 Mn2 108.0(7) . . ?
O1 C1 C6 125.3(10) . . ?
O1 C1 C2 118.6(10) . . ?
C6 C1 C2 115.8(9) . . ?
C9 C10 C11 119.6(9) . . ?
C41 N8 C42 113.7(10) . . ?
C41 N8 Mn2 107.2(7) . . ?
C42 N8 Mn2 115.2(7) . . ?
C14 N2 C15 118.2(9) . . ?
C14 N2 Mn1 122.9(7) . . ?
C15 N2 Mn1 118.6(7) . . ?
C26 C27 C28 120.1(10) . . ?
C32 C33 C34 120.7(9) . . ?
C32 C33 Br4 119.2(7) . . ?
C34 C33 Br4 120.0(8) . . ?
C33 C34 C35 119.6(9) . . ?
F4 C31 C32 119.8(9) . . ?
F4 C31 C30 118.6(9) . . ?
C32 C31 C30 121.6(10) . . ?
O2 C8 C13 124.7(8) . . ?
O2 C8 C9 119.0(9) . . ?
C13 C8 C9 116.3(8) . . ?
C12 C11 C10 120.8(9) . . ?
C12 C11 Br2 120.6(9) . . ?
C10 C11 Br2 118.6(7) . . ?
N6 C29 C28 124.4(9) . . ?
C24 C25 C26 115.6(10) . . ?
O4 C30 C31 118.8(9) . . ?
O4 C30 C35 123.4(8) . . ?
C31 C30 C35 117.8(8) . . ?
C59 C58 C57 122.7(13) . . ?
N4 C19 C18 108.8(9) . . ?
C2 C3 C4 117.6(12) . . ?
C27 C26 C25 122.6(10) . . ?
C27 C26 Br3 119.4(9) . . ?
C25 C26 Br3 118.0(9) . . ?
C20 N4 C19 110.4(9) . . ?
C20 N4 Mn1 116.8(6) . . ?
C19 N4 Mn1 107.5(7) . . ?
C47 C48 C49 119.8(11) . . ?
N2 C15 C16 110.9(9) . . ?
C55 C56 C51 123.5(10) . . ?
O3 C23 C28 124.8(10) . . ?
O3 C23 C24 118.5(9) . . ?
C28 C23 C24 116.6(9) . . ?
C5 C6 C1 120.7(11) . . ?
C5 C6 C7 117.2(11) . . ?
C1 C6 C7 121.8(10) . . ?
C46 C45 C50 114.7(10) . . ?
C46 C45 B1 121.6(10) . . ?
C50 C45 B1 123.4(10) . . ?
C37 C38 C39 117.0(9) . . ?
C66 C67 C68 121.1(11) . . ?
C64 C63 C68 114.2(10) . . ?
C64 C63 B1 123.2(10) . . ?
C68 C63 B1 122.6(9) . . ?
C38 C37 N6 110.6(10) . . ?
C49 C50 C45 122.7(12) . . ?
C51 B1 C45 110.3(9) . . ?
C51 B1 C63 111.7(10) . . ?
C45 B1 C63 108.4(8) . . ?
C51 B1 C57 107.4(9) . . ?
C45 B1 C57 110.0(9) . . ?
C63 B1 C57 108.9(10) . . ?
C47 C46 C45 123.4(11) . . ?
N5 C44 C43 110.2(8) . . ?
C61 C60 C59 117.9(13) . . ?
N5 C36 C35 122.9(9) . . ?
N2 C14 C13 124.2(9) . . ?
C48 C47 C46 119.5(12) . . ?
C33 C32 C31 119.7(9) . . ?
C67 C68 C63 122.5(10) . . ?
C42 C43 C44 116.9(9) . . ?
N8 C41 C40 110.7(10) . . ?
N3 C18 C19 109.4(9) . . ?
C62 C61 C60 121.2(15) . . ?
N7 C39 C38 113.9(9) . . ?
N1 C7 C6 123.9(10) . . ?
C5 C4 C3 121.1(11) . . ?
C5 C4 Br1 120.4(12) . . ?
C3 C4 Br1 118.5(11) . . ?
C53 C52 C51 122.9(10) . . ?
C22 C21 C20 114.3(9) . . ?
N3 C17 C16 113.5(9) . . ?
C17 C16 C15 115.4(10) . . ?
N4 C20 C21 112.1(9) . . ?
C61 C62 C57 122.5(13) . . ?
C48 C49 C50 119.8(12) . . ?
C54 C55 C56 120.3(11) . . ?
C52 C51 C56 115.0(10) . . ?
C52 C51 B1 124.3(9) . . ?
C56 C51 B1 119.8(9) . . ?
C58 C59 C60 119.7(12) . . ?
C41 C40 N7 109.3(10) . . ?
C27 C28 C23 120.2(10) . . ?
C27 C28 C29 117.8(10) . . ?
C23 C28 C29 121.9(10) . . ?
C52 C53 C54 121.2(11) . . ?
N1 C22 C21 109.7(8) . . ?
N8 C42 C43 114.4(9) . . ?
C4 C5 C6 120.3(13) . . ?
C55 C54 C53 117.1(11) . . ?
C65 C64 C63 123.0(13) . . ?
C64 C65 C66 120.6(13) . . ?
C67 C66 C65 118.4(11) . . ?
C81 C82 C83 125.0(10) . . ?
C72 C71 C70 121.6(11) . . ?
C79 C80 C75 123.0(11) . . ?
C74 C73 C72 120.2(14) . . ?
C76 C75 C80 114.9(10) . . ?
C76 C75 B2 123.4(9) . . ?
C80 C75 B2 121.6(10) . . ?
C87 B2 C81 111.7(8) . . ?
C87 B2 C75 108.9(8) . . ?
C81 B2 C75 108.5(8) . . ?
C87 B2 C69 107.0(8) . . ?
C81 B2 C69 109.5(8) . . ?
C75 B2 C69 111.3(8) . . ?
C82 C81 C86 113.2(10) . . ?
C82 C81 B2 125.9(9) . . ?
C86 C81 B2 121.0(9) . . ?
C85 C84 C83 117.2(10) . . ?
C85 C86 C81 123.1(11) . . ?
C69 C70 C71 120.7(12) . . ?
C90 C89 C88 119.8(12) . . ?
C92 C87 C88 114.1(10) . . ?
C92 C87 B2 121.6(9) . . ?
C88 C87 B2 123.9(9) . . ?
C78 C77 C76 118.0(11) . . ?
C89 C88 C87 123.1(12) . . ?
C90 C91 C92 120.3(13) . . ?
C91 C92 C87 123.7(12) . . ?
C78 C79 C80 120.5(10) . . ?
C70 C69 C74 116.9(11) . . ?
C70 C69 B2 118.4(10) . . ?
C74 C69 B2 124.3(9) . . ?
C79 C78 C77 120.1(10) . . ?
C82 C83 C84 119.9(10) . . ?
C86 C85 C84 121.4(11) . . ?
C73 C74 C69 122.7(13) . . ?
C75 C76 C77 123.5(10) . . ?
C71 C72 C73 117.8(12) . . ?
C91 C90 C89 119.0(11) . . ?
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
Br4 C33 1.886(10) . ?
Br2 C11 1.912(9) . ?
Mn1 O2 1.872(7) . ?
Mn1 O1 1.876(7) . ?
Mn1 N2 2.119(9) . ?
Mn1 N1 2.120(9) . ?
Mn1 N3 2.232(8) . ?
Mn1 N4 2.238(9) . ?
Mn2 O4 1.865(7) . ?
Mn2 O3 1.870(7) . ?
Mn2 N5 2.088(8) . ?
Mn2 N6 2.116(8) . ?
Mn2 N7 2.188(9) . ?
Mn2 N8 2.221(10) . ?
Br1 C4 1.889(12) . ?
Br3 C26 1.895(11) . ?
O1 C1 1.305(12) . ?
F3 C24 1.353(10) . ?
F1 C2 1.373(13) . ?
O3 C23 1.333(13) . ?
O4 C30 1.349(11) . ?
O2 C8 1.329(11) . ?
F2 C9 1.348(12) . ?
F4 C31 1.320(13) . ?
C9 C10 1.362(14) . ?
C9 C8 1.412(12) . ?
N5 C36 1.291(12) . ?
N5 C44 1.493(12) . ?
C12 C11 1.347(15) . ?
C12 C13 1.421(13) . ?
N3 C18 1.473(15) . ?
N3 C17 1.485(15) . ?
C24 C25 1.379(14) . ?
C24 C23 1.407(14) . ?
C57 C62 1.39(2) . ?
C57 C58 1.426(16) . ?
C57 B1 1.679(18) . ?
N1 C7 1.284(14) . ?
N1 C22 1.488(13) . ?
C13 C8 1.400(14) . ?
C13 C14 1.460(13) . ?
C2 C3 1.348(16) . ?
C2 C1 1.434(15) . ?
N6 C29 1.294(13) . ?
N6 C37 1.494(13) . ?
C35 C30 1.406(14) . ?
C35 C34 1.410(12) . ?
C35 C36 1.461(13) . ?
N7 C39 1.486(16) . ?
N7 C40 1.517(17) . ?
C1 C6 1.408(16) . ?
C10 C11 1.395(17) . ?
N8 C41 1.465(15) . ?
N8 C42 1.483(16) . ?
N2 C14 1.256(13) . ?
N2 C15 1.477(14) . ?
C27 C26 1.373(17) . ?
C27 C28 1.393(15) . ?
C33 C32 1.377(16) . ?
C33 C34 1.388(13) . ?
C31 C32 1.391(15) . ?
C31 C30 1.403(13) . ?
C29 C28 1.454(14) . ?
C25 C26 1.391(16) . ?
C58 C59 1.356(17) . ?
C19 N4 1.490(14) . ?
C19 C18 1.503(19) . ?
C3 C4 1.41(2) . ?
N4 C20 1.481(14) . ?
C48 C47 1.373(19) . ?
C48 C49 1.37(2) . ?
C15 C16 1.527(18) . ?
C56 C55 1.403(16) . ?
C56 C51 1.404(15) . ?
C23 C28 1.399(15) . ?
C6 C5 1.395(14) . ?
C6 C7 1.449(16) . ?
C45 C46 1.391(15) . ?
C45 C50 1.405(15) . ?
C45 B1 1.647(16) . ?
C38 C37 1.473(17) . ?
C38 C39 1.51(2) . ?
C67 C66 1.334(19) . ?
C67 C68 1.400(14) . ?
C63 C64 1.392(17) . ?
C63 C68 1.404(15) . ?
C63 B1 1.654(16) . ?
C50 C49 1.386(17) . ?
B1 C51 1.643(18) . ?
C46 C47 1.386(16) . ?
C44 C43 1.499(16) . ?
C60 C61 1.39(2) . ?
C60 C59 1.42(2) . ?
C43 C42 1.496(17) . ?
C41 C40 1.50(2) . ?
C61 C62 1.365(19) . ?
C4 C5 1.38(2) . ?
C52 C53 1.386(18) . ?
C52 C51 1.401(15) . ?
C21 C22 1.520(15) . ?
C21 C20 1.533(18) . ?
C17 C16 1.514(18) . ?
C55 C54 1.393(17) . ?
C53 C54 1.416(19) . ?
C64 C65 1.377(19) . ?
C65 C66 1.39(2) . ?
C82 C81 1.380(14) . ?
C82 C83 1.384(14) . ?
C71 C72 1.38(2) . ?
C71 C70 1.413(16) . ?
C80 C79 1.388(14) . ?
C80 C75 1.408(14) . ?
C73 C74 1.386(18) . ?
C73 C72 1.40(2) . ?
C75 C76 1.377(16) . ?
C75 B2 1.654(15) . ?
B2 C87 1.634(15) . ?
B2 C81 1.653(16) . ?
B2 C69 1.679(15) . ?
C81 C86 1.418(14) . ?
C84 C85 1.382(18) . ?
C84 C83 1.395(17) . ?
C86 C85 1.376(17) . ?
C70 C69 1.388(16) . ?
C89 C90 1.39(2) . ?
C89 C88 1.387(17) . ?
C87 C92 1.394(15) . ?
C87 C88 1.409(16) . ?
C77 C78 1.380(18) . ?
C77 C76 1.443(16) . ?
C91 C90 1.36(2) . ?
C91 C92 1.386(16) . ?
C79 C78 1.373(18) . ?
C69 C74 1.389(17) . ?
