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#$Date: 2024-09-02 12:36:32 +0300 (Mon, 02 Sep 2024) $
#$Revision: 294326 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/17/7061710.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_7061710
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                105.615(6)
_cell_angle_beta                 102.221(5)
_cell_angle_gamma                111.652(6)
_cell_formula_units_Z            2
_cell_length_a                   13.0486(7)
_cell_length_b                   13.4558(9)
_cell_length_c                   14.2222(9)
_cell_measurement_reflns_used    4697
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      31.5986
_cell_measurement_theta_min      2.9761
_cell_volume                     2096.0(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      100.0(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  0.0358
_diffrn_reflns_av_unetI/netI     0.0764
_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       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18399
_diffrn_reflns_point_group_measured_fraction_full 0.668
_diffrn_reflns_point_group_measured_fraction_max 0.633
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.069
_diffrn_reflns_theta_min         2.982
_exptl_absorpt_coefficient_mu    2.274
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84566
_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    1.503
_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         2.678
_refine_diff_density_min         -2.319
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details
;
 Flack x determined using 2199 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         14200
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0760
_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)+(0.0990P)²+10.8716P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1975
_refine_ls_wR_factor_ref         0.2100
_reflns_Friedel_coverage         0.267
_reflns_Friedel_fraction_full    0.337
_reflns_Friedel_fraction_max     0.266
_reflns_number_gt                11894
_reflns_number_total             14200
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           6_100
_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        2096.0(2)
_cod_database_code               7061710
_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 0.16054(10) 0.03386(8) 0.48547(9) 0.0287(3) Uani 1 1 d . . . . .
Br2 Br -0.80538(10) -1.00566(10) -0.01145(9) 0.0330(3) Uani 1 1 d . . . . .
Mn1 Mn -0.32268(12) -0.83702(11) 0.45812(11) 0.0157(3) Uani 1 1 d . . . . .
Mn2 Mn 0.31052(13) 0.53104(11) 0.94936(11) 0.0166(3) Uani 1 1 d . . . . .
Br1 Br -0.01479(18) -0.20472(12) 0.60909(18) 0.0681(6) Uani 1 1 d . . . . .
Br3 Br 0.95654(13) 0.88808(14) 1.1359(2) 0.0725(7) Uani 1 1 d . . . . .
O1 O -0.1754(6) -0.7086(6) 0.5321(6) 0.0191(14) Uani 1 1 d . . . . .
F3 F 0.5558(5) 0.8986(5) 1.0417(5) 0.0245(13) Uani 1 1 d . . . . .
F1 F 0.0441(6) -0.5745(6) 0.5498(6) 0.0294(14) Uani 1 1 d . . . . .
O3 O 0.4318(6) 0.6817(6) 1.0220(5) 0.0188(14) Uani 1 1 d . . . . .
O4 O 0.1857(6) 0.3822(6) 0.8720(5) 0.0196(14) Uani 1 1 d . . . . .
O2 O -0.4687(6) -0.9649(6) 0.3771(5) 0.0173(14) Uani 1 1 d . . . . .
F2 F -0.7003(6) -1.0831(6) 0.3266(6) 0.0327(15) Uani 1 1 d . . . . .
F4 F 0.0776(7) 0.1546(5) 0.8277(6) 0.0376(18) Uani 1 1 d . . . . .
C9 C -0.6613(9) -1.0367(8) 0.2610(8) 0.0202(19) Uani 1 1 d . . . . .
N5 N 0.3072(8) 0.5506(7) 0.8084(7) 0.0214(18) Uani 1 1 d . . . . .
C12 C -0.5783(10) -0.9424(9) 0.1260(9) 0.022(2) Uani 1 1 d . . . . .
H12A H -0.550797 -0.913298 0.079079 0.026 Uiso 1 1 calc R U . . .
N3 N -0.2257(8) -0.9409(7) 0.4706(7) 0.0205(17) Uani 1 1 d . . . . .
H33A H -0.278803 -1.020691 0.421768 0.025 Uiso 1 1 calc R U . . .
C24 C 0.6142(9) 0.8353(8) 1.0531(7) 0.0161(18) Uani 1 1 d . . . . .
C57 C 0.5115(11) -0.3174(9) 0.4215(9) 0.025(2) Uani 1 1 d . . . . .
N1 N -0.4008(8) -0.7271(7) 0.5024(6) 0.0180(16) Uani 1 1 d . . . . .
C13 C -0.4977(9) -0.9312(8) 0.2181(8) 0.0186(19) Uani 1 1 d . . . . .
C2 C -0.0326(9) -0.5275(9) 0.5520(8) 0.022(2) Uani 1 1 d . . . . .
N6 N 0.4342(8) 0.4703(7) 0.9950(6) 0.0179(16) Uani 1 1 d . . . . .
C35 C 0.2283(9) 0.3431(8) 0.7117(8) 0.0178(19) Uani 1 1 d . . . . .
N7 N 0.2687(8) 0.5084(8) 1.0858(7) 0.0237(19) Uani 1 1 d . . . . .
H77B H 0.336143 0.569088 1.146862 0.028 Uiso 1 1 calc R U . . .
C1 C -0.1481(9) -0.6022(8) 0.5384(8) 0.0167(18) Uani 1 1 d . . . . .
C10 C -0.7380(9) -1.0463(9) 0.1730(9) 0.025(2) Uani 1 1 d . . . . .
H10A H -0.818538 -1.086769 0.157358 0.030 Uiso 1 1 calc R U . . .
N8 N 0.1920(8) 0.6135(8) 0.9555(7) 0.025(2) Uani 1 1 d . . . . .
H88B H 0.114167 0.555287 0.905108 0.030 Uiso 1 1 calc R U . . .
N2 N -0.2924(8) -0.8442(7) 0.3171(7) 0.0219(18) Uani 1 1 d . . . . .
C27 C 0.7267(9) 0.7031(9) 1.0727(9) 0.023(2) Uani 1 1 d . . . . .
H27A H 0.766354 0.658774 1.078165 0.027 Uiso 1 1 calc R U . . .
C33 C 0.1682(9) 0.1462(8) 0.6049(8) 0.022(2) Uani 1 1 d . . . . .
C34 C 0.2205(9) 0.2616(8) 0.6215(8) 0.0194(19) Uani 1 1 d . . . . .
H34A H 0.250430 0.285406 0.573280 0.023 Uiso 1 1 calc R U . . .
C31 C 0.1249(9) 0.1900(8) 0.7617(8) 0.022(2) Uani 1 1 d . . . . .
C8 C -0.5374(9) -0.9739(8) 0.2894(7) 0.0168(18) Uani 1 1 d . U . . .
C11 C -0.6964(9) -0.9962(9) 0.1074(9) 0.024(2) Uani 1 1 d . . . . .
C29 C 0.5452(10) 0.5321(8) 1.0348(8) 0.021(2) Uani 1 1 d . . . . .
H29A H 0.590927 0.498560 1.058238 0.025 Uiso 1 1 calc R U . . .
C25 C 0.7340(9) 0.8864(9) 1.0784(8) 0.020(2) Uani 1 1 d . . . . .
H25A H 0.775799 0.962836 1.086452 0.024 Uiso 1 1 calc R U . . .
C30 C 0.1815(8) 0.3082(8) 0.7840(8) 0.0177(18) Uani 1 1 d . . . . .
C58 C 0.4672(12) -0.2825(9) 0.3422(8) 0.030(3) Uani 1 1 d . . . . .
H58A H 0.389948 -0.293350 0.325782 0.036 Uiso 1 1 calc R U . . .
C19 C -0.3134(10) -0.9662(9) 0.6033(9) 0.026(2) Uani 1 1 d . . . . .
H19A H -0.375558 -1.041573 0.555035 0.031 Uiso 1 1 calc R U . . .
H19B H -0.298394 -0.966236 0.673087 0.031 Uiso 1 1 calc R U . . .
C3 C 0.0079(11) -0.4113(9) 0.5697(9) 0.028(2) Uani 1 1 d . . . . .
H3A H 0.085051 -0.365797 0.576950 0.034 Uiso 1 1 calc R U . . .
C26 C 0.7890(9) 0.8193(10) 1.0913(10) 0.028(2) Uani 1 1 d . . . . .
N4 N -0.3493(8) -0.8750(7) 0.5972(8) 0.0220(18) Uani 1 1 d . . . . .
H44C H -0.293929 -0.804804 0.658508 0.026 Uiso 1 1 calc R U . . .
C48 C 0.2742(10) -0.7711(9) 0.3220(8) 0.027(2) Uani 1 1 d . . . . .
H48A H 0.241197 -0.851146 0.289219 0.033 Uiso 1 1 calc R U . . .
C15 C -0.1709(9) -0.8163(10) 0.3165(9) 0.027(2) Uani 1 1 d . . . . .
H15A H -0.116349 -0.740384 0.369471 0.032 Uiso 1 1 calc R U . . .
H15B H -0.167597 -0.814528 0.249407 0.032 Uiso 1 1 calc R U . . .
C56 C 0.2189(10) -0.4013(10) 0.3859(8) 0.025(2) Uani 1 1 d . . . . .
H56A H 0.205984 -0.469654 0.335818 0.030 Uiso 1 1 calc R U . . .
C23 C 0.5447(9) 0.7180(9) 1.0373(8) 0.0200(19) Uani 1 1 d . . . . .
C6 C -0.2280(9) -0.5527(8) 0.5394(8) 0.021(2) Uani 1 1 d . . . . .
C45 C 0.3688(9) -0.5262(9) 0.4178(7) 0.0175(19) Uani 1 1 d . . . . .
C38 C 0.3537(11) 0.3718(9) 1.1022(9) 0.028(2) Uani 1 1 d . . . . .
H38A H 0.420992 0.433841 1.161108 0.034 Uiso 1 1 calc R U . . .
H38B H 0.335918 0.301419 1.115673 0.034 Uiso 1 1 calc R U . . .
C67 C 0.5756(10) -0.4064(10) 0.7440(9) 0.025(2) Uani 1 1 d . . . . .
H67A H 0.569997 -0.465125 0.768347 0.030 Uiso 1 1 calc R U . . .
C63 C 0.5073(10) -0.3521(8) 0.5998(9) 0.024(2) Uani 1 1 d . . . . .
C37 C 0.3885(10) 0.3572(9) 1.0079(9) 0.025(2) Uani 1 1 d . . . . .
H37A H 0.321135 0.299324 0.946840 0.030 Uiso 1 1 calc R U . . .
H37B H 0.448862 0.331194 1.015404 0.030 Uiso 1 1 calc R U . . .
C50 C 0.4259(10) -0.5796(9) 0.3643(8) 0.023(2) Uani 1 1 d . . . . .
H50A H 0.496719 -0.532926 0.360202 0.028 Uiso 1 1 calc R U . . .
B1 B 0.4266(12) -0.3868(10) 0.4792(10) 0.023(2) Uani 1 1 d . . . . .
C46 C 0.2656(10) -0.6019(9) 0.4239(8) 0.022(2) Uani 1 1 d . . . . .
H46A H 0.226951 -0.570675 0.461468 0.027 Uiso 1 1 calc R U . . .
C44 C 0.3280(10) 0.6643(8) 0.8022(9) 0.022(2) Uani 1 1 d . . . . .
H44A H 0.331447 0.662190 0.734218 0.026 Uiso 1 1 calc R U . . .
H44B H 0.402653 0.724005 0.854427 0.026 Uiso 1 1 calc R U . . .
C60 C 0.6511(13) -0.2177(9) 0.3114(10) 0.037(3) Uani 1 1 d . . . . .
H60A H 0.695254 -0.190050 0.272528 0.044 Uiso 1 1 calc R U . . .
C36 C 0.2734(9) 0.4636(8) 0.7218(8) 0.0195(19) Uani 1 1 d . . . . .
H36A H 0.278268 0.479223 0.662647 0.023 Uiso 1 1 calc R U . . .
C14 C -0.3730(9) -0.8786(8) 0.2316(8) 0.0194(19) Uani 1 1 d . . . . .
H14A H -0.351867 -0.870116 0.174668 0.023 Uiso 1 1 calc R U . . .
C47 C 0.2175(10) -0.7213(9) 0.3768(9) 0.026(2) Uani 1 1 d . . . . .
H47A H 0.147416 -0.768000 0.381897 0.031 Uiso 1 1 calc R U . . .
C32 C 0.1182(10) 0.1079(8) 0.6738(8) 0.023(2) Uani 1 1 d . . . . .
H32A H 0.081236 0.029435 0.661229 0.027 Uiso 1 1 calc R U . . .
C68 C 0.5055(9) -0.4340(9) 0.6426(8) 0.021(2) Uani 1 1 d . . . . .
H68A H 0.454817 -0.511419 0.601500 0.025 Uiso 1 1 calc R U . . .
C43 C 0.2293(10) 0.6924(8) 0.8199(9) 0.024(2) Uani 1 1 d . . . . .
H43A H 0.236962 0.759509 0.803172 0.029 Uiso 1 1 calc R U . . .
H43B H 0.155133 0.628051 0.771190 0.029 Uiso 1 1 calc R U . . .
C41 C 0.1813(10) 0.6363(10) 1.0589(9) 0.029(2) Uani 1 1 d . . . . .
H41A H 0.114095 0.651464 1.058414 0.035 Uiso 1 1 calc R U . . .
H41B H 0.251158 0.704390 1.109746 0.035 Uiso 1 1 calc R U . . .
C18 C -0.2030(10) -0.9416(9) 0.5761(9) 0.025(2) Uani 1 1 d . . . . .
H18A H -0.140448 -0.867088 0.625760 0.030 Uiso 1 1 calc R U . . .
H18B H -0.177921 -1.000354 0.579639 0.030 Uiso 1 1 calc R U . . .
C61 C 0.6973(13) -0.2442(10) 0.3922(12) 0.036(3) Uani 1 1 d . . . . .
H61A H 0.776122 -0.228438 0.411819 0.044 Uiso 1 1 calc R U . . .
C39 C 0.2486(10) 0.3984(10) 1.0979(8) 0.026(2) Uani 1 1 d . . . . .
H39A H 0.180260 0.336094 1.040085 0.031 Uiso 1 1 calc R U . . .
H39B H 0.231480 0.400868 1.161391 0.031 Uiso 1 1 calc R U . . .
C7 C -0.3475(10) -0.6166(9) 0.5324(8) 0.022(2) Uani 1 1 d . . . . .
H7A H -0.388404 -0.575203 0.550844 0.026 Uiso 1 1 calc R U . . .
C4 C -0.0700(13) -0.3652(9) 0.5761(10) 0.037(3) Uani 1 1 d . . . . .
C52 C 0.3349(11) -0.2421(9) 0.5473(9) 0.026(2) Uani 1 1 d . . . . .
H52A H 0.400224 -0.201457 0.608243 0.032 Uiso 1 1 calc R U . . .
C21 C -0.4990(10) -0.8029(10) 0.6138(9) 0.026(2) Uani 1 1 d . . . . .
H21A H -0.571174 -0.821810 0.629267 0.031 Uiso 1 1 calc R U . . .
H21B H -0.437471 -0.733967 0.671480 0.031 Uiso 1 1 calc R U . . .
C17 C -0.1135(9) -0.9048(9) 0.4469(9) 0.025(2) Uani 1 1 d . . . . .
H17A H -0.080232 -0.957192 0.453908 0.030 Uiso 1 1 calc R U . . .
H17B H -0.057073 -0.827639 0.496762 0.030 Uiso 1 1 calc R U . . .
C16 C -0.1349(10) -0.9054(10) 0.3369(9) 0.027(2) Uani 1 1 d . . . . .
H16A H -0.063570 -0.894115 0.321331 0.033 Uiso 1 1 calc R U . . .
H16B H -0.195734 -0.981496 0.288598 0.033 Uiso 1 1 calc R U . . .
C20 C -0.4665(10) -0.9039(10) 0.6051(9) 0.027(2) Uani 1 1 d . . . . .
H20A H -0.468631 -0.923303 0.665863 0.033 Uiso 1 1 calc R U . . .
H20B H -0.524605 -0.971440 0.544202 0.033 Uiso 1 1 calc R U . . .
C62 C 0.6293(12) -0.2936(10) 0.4443(11) 0.035(3) Uani 1 1 d . . . . .
H62A H 0.663424 -0.312025 0.497158 0.042 Uiso 1 1 calc R U . . .
C49 C 0.3797(12) -0.7018(10) 0.3163(9) 0.029(2) Uani 1 1 d . . . . .
H49A H 0.419624 -0.734434 0.281822 0.035 Uiso 1 1 calc R U . . .
C55 C 0.1358(10) -0.3608(10) 0.3683(9) 0.026(2) Uani 1 1 d . . . . .
H55A H 0.069417 -0.402027 0.308193 0.031 Uiso 1 1 calc R U . . .
C51 C 0.3220(9) -0.3450(9) 0.4753(8) 0.0188(19) Uani 1 1 d . . . . .
C59 C 0.5333(12) -0.2342(9) 0.2899(9) 0.031(3) Uani 1 1 d . . . . .
H59A H 0.501239 -0.211732 0.239393 0.038 Uiso 1 1 calc R U . . .
C40 C 0.1663(11) 0.5340(11) 1.0895(10) 0.032(3) Uani 1 1 d . . . . .
H40A H 0.163014 0.551278 1.159242 0.039 Uiso 1 1 calc R U . . .
H40B H 0.093419 0.467005 1.041975 0.039 Uiso 1 1 calc R U . . .
C28 C 0.6055(9) 0.6529(8) 1.0458(8) 0.0194(19) Uani 1 1 d . . . . .
C53 C 0.2542(11) -0.1988(9) 0.5310(10) 0.030(2) Uani 1 1 d . . . . .
H53A H 0.267698 -0.129532 0.580232 0.037 Uiso 1 1 calc R U . . .
C22 C -0.5154(9) -0.7770(9) 0.5166(8) 0.022(2) Uani 1 1 d . . . . .
H22A H -0.569672 -0.847539 0.456735 0.027 Uiso 1 1 calc R U . . .
H22B H -0.548368 -0.722669 0.522104 0.027 Uiso 1 1 calc R U . . .
C42 C 0.2237(10) 0.7161(9) 0.9270(9) 0.027(2) Uani 1 1 d . . . . .
H42A H 0.299538 0.776450 0.976723 0.032 Uiso 1 1 calc R U . . .
H42B H 0.166192 0.744982 0.932125 0.032 Uiso 1 1 calc R U . . .
C5 C -0.1853(12) -0.4332(9) 0.5610(9) 0.029(2) Uani 1 1 d . . . . .
H5A H -0.236110 -0.399921 0.564956 0.035 Uiso 1 1 calc R U . . .
C54 C 0.1526(11) -0.2575(10) 0.4416(9) 0.029(2) Uani 1 1 d . . . . .
H54A H 0.098143 -0.228738 0.431386 0.034 Uiso 1 1 calc R U . . .
C64 C 0.5870(12) -0.2365(10) 0.6684(11) 0.039(3) Uani 1 1 d . . . . .
H64A H 0.593530 -0.177292 0.644575 0.047 Uiso 1 1 calc R U . . .
C65 C 0.6555(12) -0.2081(10) 0.7693(10) 0.039(3) Uani 1 1 d . . . . .
H65A H 0.704443 -0.130917 0.812423 0.047 Uiso 1 1 calc R U . . .
C66 C 0.6514(11) -0.2954(10) 0.8068(9) 0.032(3) Uani 1 1 d . . . . .
H66A H 0.699825 -0.277159 0.873508 0.039 Uiso 1 1 calc R U . . .
C82 C 0.8792(8) 0.3475(8) 0.8533(7) 0.0169(18) Uani 1 1 d . . . . .
H82A H 0.901487 0.290134 0.857028 0.020 Uiso 1 1 calc R U . . .
C71 C 0.4170(10) 0.1407(11) 0.8167(9) 0.029(2) Uani 1 1 d . . . . .
H71A H 0.362680 0.164356 0.790144 0.035 Uiso 1 1 calc R U . . .
C80 C 0.9225(9) 0.2891(9) 1.1199(8) 0.0186(19) Uani 1 1 d . . . . .
H80A H 0.921579 0.351057 1.167848 0.022 Uiso 1 1 calc R U . . .
C73 C 0.4634(12) -0.0029(10) 0.8531(12) 0.038(3) Uani 1 1 d . . . . .
H73A H 0.439989 -0.078489 0.849258 0.046 Uiso 1 1 calc R U . . .
C75 C 0.8461(9) 0.2436(8) 1.0188(8) 0.0202(19) Uani 1 1 d . . . . .
B2 B 0.7568(11) 0.2953(9) 0.9799(9) 0.018(2) Uani 1 1 d . . . . .
C81 C 0.8065(9) 0.3671(8) 0.9079(8) 0.0177(18) Uani 1 1 d . . . . .
C84 C 0.8963(10) 0.5008(9) 0.7917(9) 0.025(2) Uani 1 1 d . . . . .
H84A H 0.926002 0.544817 0.754550 0.030 Uiso 1 1 calc R U . . .
C86 C 0.7837(9) 0.4602(9) 0.9013(8) 0.022(2) Uani 1 1 d . . . . .
H86A H 0.736369 0.478892 0.936029 0.026 Uiso 1 1 calc R U . . .
C70 C 0.5363(10) 0.2206(10) 0.8648(8) 0.025(2) Uani 1 1 d . . . . .
H70A H 0.559336 0.295490 0.866857 0.030 Uiso 1 1 calc R U . . .
C89 C 0.8323(11) 0.5644(10) 1.2332(10) 0.032(2) Uani 1 1 d . . . . .
H89A H 0.887126 0.641970 1.266825 0.039 Uiso 1 1 calc R U . . .
C87 C 0.7511(9) 0.3807(9) 1.0833(8) 0.0195(19) Uani 1 1 d . . . . .
C77 C 0.9306(11) 0.1043(9) 0.9840(10) 0.026(2) Uani 1 1 d . . . . .
H77A H 0.930716 0.040882 0.937276 0.032 Uiso 1 1 calc R U . . .
C88 C 0.8339(10) 0.4973(9) 1.1404(9) 0.024(2) Uani 1 1 d . . . . .
H88A H 0.892208 0.531135 1.115025 0.029 Uiso 1 1 calc R U . . .
C91 C 0.6675(12) 0.4029(12) 1.2226(9) 0.032(3) Uani 1 1 d . . . . .
H91A H 0.611758 0.370012 1.250689 0.038 Uiso 1 1 calc R U . . .
C92 C 0.6670(11) 0.3366(10) 1.1276(8) 0.025(2) Uani 1 1 d . . . . .
H92A H 0.608691 0.260485 1.092652 0.030 Uiso 1 1 calc R U . . .
C79 C 1.0016(9) 0.2480(9) 1.1549(9) 0.024(2) Uani 1 1 d . . . . .
H79A H 1.050647 0.282525 1.224292 0.029 Uiso 1 1 calc R U . . .
C69 C 0.6215(9) 0.1923(9) 0.9095(8) 0.022(2) Uani 1 1 d . . . . .
C78 C 1.0067(10) 0.1577(10) 1.0877(10) 0.029(2) Uani 1 1 d . . . . .
H78A H 1.060468 0.131768 1.110559 0.035 Uiso 1 1 calc R U . . .
C83 C 0.9199(9) 0.4093(9) 0.7935(8) 0.022(2) Uani 1 1 d . . . . .
H83A H 0.963179 0.388771 0.754736 0.027 Uiso 1 1 calc R U . . .
C85 C 0.8283(10) 0.5247(10) 0.8458(9) 0.028(2) Uani 1 1 d . . . . .
H85A H 0.811404 0.586012 0.845477 0.033 Uiso 1 1 calc R U . . .
C74 C 0.5807(11) 0.0769(10) 0.9027(10) 0.032(3) Uani 1 1 d . . . . .
H74A H 0.634039 0.053804 0.932473 0.038 Uiso 1 1 calc R U . . .
C76 C 0.8537(10) 0.1500(9) 0.9529(9) 0.023(2) Uani 1 1 d . . . . .
H76A H 0.804487 0.115579 0.883640 0.028 Uiso 1 1 calc R U . . .
C72 C 0.3793(11) 0.0279(11) 0.8084(9) 0.034(3) Uani 1 1 d . . . . .
H72A H 0.300674 -0.026042 0.774378 0.041 Uiso 1 1 calc R U . . .
C90 C 0.7515(13) 0.5176(11) 1.2748(10) 0.036(3) Uani 1 1 d . . . . .
H90A H 0.752194 0.562022 1.337852 0.043 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
O1 Mn1 O2 176.7(3) . . ?
O1 Mn1 N2 90.2(3) . . ?
O2 Mn1 N2 86.6(3) . . ?
O1 Mn1 N1 88.3(3) . . ?
O2 Mn1 N1 92.6(3) . . ?
N2 Mn1 N1 112.7(3) . . ?
O1 Mn1 N3 85.2(3) . . ?
O2 Mn1 N3 95.0(3) . . ?
N2 Mn1 N3 86.3(3) . . ?
N1 Mn1 N3 159.9(3) . . ?
O1 Mn1 N4 95.3(3) . . ?
O2 Mn1 N4 87.9(3) . . ?
N2 Mn1 N4 163.9(3) . . ?
N1 Mn1 N4 82.6(3) . . ?
N3 Mn1 N4 79.1(3) . . ?
O3 Mn2 O4 177.3(3) . . ?
O3 Mn2 N5 90.4(3) . . ?
O4 Mn2 N5 87.5(3) . . ?
O3 Mn2 N6 88.0(3) . . ?
O4 Mn2 N6 94.3(3) . . ?
N5 Mn2 N6 110.5(3) . . ?
O3 Mn2 N7 95.5(3) . . ?
O4 Mn2 N7 86.2(3) . . ?
N5 Mn2 N7 165.1(4) . . ?
N6 Mn2 N7 83.4(3) . . ?
O3 Mn2 N8 85.1(3) . . ?
O4 Mn2 N8 93.2(3) . . ?
N5 Mn2 N8 86.4(3) . . ?
N6 Mn2 N8 161.8(3) . . ?
N7 Mn2 N8 80.5(4) . . ?
C1 O1 Mn1 126.1(7) . . ?
C23 O3 Mn2 127.8(6) . . ?
C30 O4 Mn2 123.8(6) . . ?
C8 O2 Mn1 123.5(6) . . ?
F2 C9 C10 121.1(9) . . ?
F2 C9 C8 116.9(9) . . ?
C10 C9 C8 121.9(10) . . ?
C36 N5 C44 117.5(9) . . ?
C36 N5 Mn2 122.6(7) . . ?
C44 N5 Mn2 119.3(6) . . ?
C11 C12 C13 119.4(9) . . ?
C18 N3 C17 110.2(8) . . ?
C18 N3 Mn1 107.2(6) . . ?
C17 N3 Mn1 117.2(6) . . ?
F3 C24 C25 119.1(8) . . ?
F3 C24 C23 116.5(8) . . ?
C25 C24 C23 124.4(9) . . ?
C62 C57 C58 115.0(10) . . ?
C62 C57 B1 122.5(10) . . ?
C58 C57 B1 122.5(11) . . ?
C7 N1 C22 116.8(9) . . ?
C7 N1 Mn1 123.8(7) . . ?
C22 N1 Mn1 118.5(6) . . ?
C8 C13 C12 121.1(9) . . ?
C8 C13 C14 121.6(9) . . ?
C12 C13 C14 117.3(9) . . ?
F1 C2 C3 119.0(10) . . ?
F1 C2 C1 116.4(9) . . ?
C3 C2 C1 124.6(10) . . ?
C29 N6 C37 115.6(9) . . ?
C29 N6 Mn2 125.1(7) . . ?
C37 N6 Mn2 117.3(7) . . ?
C30 C35 C34 120.9(8) . . ?
C30 C35 C36 120.7(8) . . ?
C34 C35 C36 117.9(9) . . ?
C39 N7 C40 110.9(8) . . ?
C39 N7 Mn2 118.1(6) . . ?
C40 N7 Mn2 108.1(7) . . ?
O1 C1 C2 120.0(9) . . ?
O1 C1 C6 123.8(9) . . ?
C2 C1 C6 116.1(9) . . ?
C9 C10 C11 120.4(10) . . ?
C41 N8 C42 113.3(9) . . ?
C41 N8 Mn2 107.1(7) . . ?
C42 N8 Mn2 115.8(6) . . ?
C14 N2 C15 118.0(9) . . ?
C14 N2 Mn1 123.6(7) . . ?
C15 N2 Mn1 118.2(7) . . ?
C26 C27 C28 120.1(10) . . ?
C34 C33 C32 121.4(9) . . ?
C34 C33 Br4 120.4(8) . . ?
C32 C33 Br4 118.3(7) . . ?
C33 C34 C35 119.4(9) . . ?
F4 C31 C32 118.8(9) . . ?
F4 C31 C30 118.8(9) . . ?
C32 C31 C30 122.4(9) . . ?
O2 C8 C13 124.8(9) . . ?
O2 C8 C9 118.8(9) . . ?
C13 C8 C9 116.4(9) . . ?
C12 C11 C10 120.5(11) . . ?
C12 C11 Br2 120.2(8) . . ?
C10 C11 Br2 119.4(8) . . ?
N6 C29 C28 124.0(10) . . ?
C26 C25 C24 116.7(9) . . ?
O4 C30 C31 118.6(9) . . ?
O4 C30 C35 123.8(8) . . ?
C31 C30 C35 117.6(8) . . ?
C59 C58 C57 122.5(13) . . ?
N4 C19 C18 108.4(8) . . ?
C2 C3 C4 117.6(11) . . ?
C25 C26 C27 122.1(10) . . ?
C25 C26 Br3 118.8(8) . . ?
C27 C26 Br3 119.1(9) . . ?
C20 N4 C19 111.3(8) . . ?
C20 N4 Mn1 116.9(7) . . ?
C19 N4 Mn1 108.3(6) . . ?
C49 C48 C47 120.1(10) . . ?
N2 C15 C16 110.7(8) . . ?
C55 C56 C51 124.2(10) . . ?
O3 C23 C28 125.4(9) . . ?
O3 C23 C24 118.7(9) . . ?
C28 C23 C24 115.8(9) . . ?
C5 C6 C1 119.1(10) . . ?
C5 C6 C7 117.9(10) . . ?
C1 C6 C7 122.5(9) . . ?
C46 C45 C50 115.3(9) . . ?
C46 C45 B1 122.0(9) . . ?
C50 C45 B1 122.4(9) . . ?
C37 C38 C39 116.7(10) . . ?
C66 C67 C68 120.7(10) . . ?
C68 C63 C64 114.0(11) . . ?
C68 C63 B1 122.9(9) . . ?
C64 C63 B1 123.1(10) . . ?
C38 C37 N6 109.2(9) . . ?
C45 C50 C49 122.7(10) . . ?
C45 B1 C63 108.9(9) . . ?
C45 B1 C51 110.1(9) . . ?
C63 B1 C51 111.5(9) . . ?
C45 B1 C57 110.7(8) . . ?
C63 B1 C57 109.2(9) . . ?
C51 B1 C57 106.5(9) . . ?
C47 C46 C45 123.3(10) . . ?
N5 C44 C43 109.7(8) . . ?
C61 C60 C59 117.5(10) . . ?
N5 C36 C35 124.1(9) . . ?
N2 C14 C13 122.9(9) . . ?
C46 C47 C48 119.9(10) . . ?
C31 C32 C33 118.3(8) . . ?
C63 C68 C67 123.7(10) . . ?
C42 C43 C44 116.3(9) . . ?
N8 C41 C40 110.6(9) . . ?
N3 C18 C19 109.9(9) . . ?
C62 C61 C60 121.2(13) . . ?
N7 C39 C38 113.3(8) . . ?
N1 C7 C6 124.0(9) . . ?
C5 C4 C3 121.3(10) . . ?
C5 C4 Br1 120.0(10) . . ?
C3 C4 Br1 118.7(9) . . ?
C53 C52 C51 122.7(11) . . ?
C22 C21 C20 113.6(9) . . ?
N3 C17 C16 111.3(9) . . ?
C15 C16 C17 116.5(9) . . ?
N4 C20 C21 112.2(8) . . ?
C61 C62 C57 123.0(13) . . ?
C48 C49 C50 118.6(10) . . ?
C56 C55 C54 119.6(11) . . ?
C52 C51 C56 114.3(10) . . ?
C52 C51 B1 124.5(10) . . ?
C56 C51 B1 120.2(9) . . ?
C58 C59 C60 120.6(12) . . ?
N7 C40 C41 108.9(8) . . ?
C27 C28 C23 120.7(9) . . ?
C27 C28 C29 117.7(10) . . ?
C23 C28 C29 121.4(9) . . ?
C52 C53 C54 121.3(10) . . ?
N1 C22 C21 109.7(9) . . ?
N8 C42 C43 113.7(9) . . ?
C4 C5 C6 121.2(11) . . ?
C55 C54 C53 117.9(11) . . ?
C65 C64 C63 122.8(11) . . ?
C64 C65 C66 120.3(11) . . ?
C67 C66 C65 118.5(11) . . ?
C83 C82 C81 123.5(9) . . ?
C72 C71 C70 120.8(11) . . ?
C75 C80 C79 124.2(10) . . ?
C74 C73 C72 121.3(11) . . ?
C80 C75 C76 113.5(10) . . ?
C80 C75 B2 123.0(9) . . ?
C76 C75 B2 123.6(10) . . ?
C75 B2 C87 108.1(8) . . ?
C75 B2 C69 112.4(8) . . ?
C87 B2 C69 107.8(8) . . ?
C75 B2 C81 109.2(8) . . ?
C87 B2 C81 111.0(7) . . ?
C69 B2 C81 108.4(8) . . ?
C82 C81 C86 113.3(9) . . ?
C82 C81 B2 124.7(8) . . ?
C86 C81 B2 121.9(8) . . ?
C85 C84 C83 117.9(9) . . ?
C85 C86 C81 123.1(10) . . ?
C69 C70 C71 122.7(11) . . ?
C90 C89 C88 120.5(11) . . ?
C92 C87 C88 114.7(9) . . ?
C92 C87 B2 120.5(9) . . ?
C88 C87 B2 124.5(9) . . ?
C78 C77 C76 117.6(10) . . ?
C89 C88 C87 122.9(10) . . ?
C90 C91 C92 119.9(11) . . ?
C91 C92 C87 122.4(11) . . ?
C78 C79 C80 120.2(11) . . ?
C70 C69 C74 115.7(10) . . ?
C70 C69 B2 119.8(9) . . ?
C74 C69 B2 123.9(10) . . ?
C79 C78 C77 119.6(10) . . ?
C84 C83 C82 120.3(9) . . ?
C84 C85 C86 121.6(10) . . ?
C73 C74 C69 121.8(12) . . ?
C75 C76 C77 124.8(11) . . ?
C71 C72 C73 117.7(11) . . ?
C89 C90 C91 119.5(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 1.901(10) . ?
Br2 C11 1.904(12) . ?
Mn1 O1 1.871(7) . ?
Mn1 O2 1.872(7) . ?
Mn1 N2 2.108(9) . ?
Mn1 N1 2.122(8) . ?
Mn1 N3 2.221(9) . ?
Mn1 N4 2.236(9) . ?
Mn2 O3 1.869(7) . ?
Mn2 O4 1.876(7) . ?
Mn2 N5 2.084(9) . ?
Mn2 N6 2.124(9) . ?
Mn2 N7 2.191(8) . ?
Mn2 N8 2.214(10) . ?
Br1 C4 1.888(11) . ?
Br3 C26 1.909(11) . ?
O1 C1 1.314(11) . ?
F3 C24 1.354(11) . ?
F1 C2 1.369(13) . ?
O3 C23 1.316(12) . ?
O4 C30 1.350(11) . ?
O2 C8 1.319(12) . ?
F2 C9 1.342(12) . ?
F4 C31 1.327(12) . ?
C9 C10 1.368(15) . ?
C9 C8 1.422(14) . ?
N5 C36 1.302(13) . ?
N5 C44 1.484(12) . ?
C12 C11 1.368(15) . ?
C12 C13 1.428(15) . ?
N3 C18 1.469(14) . ?
N3 C17 1.506(13) . ?
C24 C25 1.371(14) . ?
C24 C23 1.426(14) . ?
C57 C62 1.394(18) . ?
C57 C58 1.426(16) . ?
C57 B1 1.676(15) . ?
N1 C7 1.283(13) . ?
N1 C22 1.479(12) . ?
C13 C8 1.394(14) . ?
C13 C14 1.460(13) . ?
C2 C3 1.381(15) . ?
C2 C1 1.404(14) . ?
N6 C29 1.273(14) . ?
N6 C37 1.494(12) . ?
C35 C30 1.401(14) . ?
C35 C34 1.402(13) . ?
C35 C36 1.460(13) . ?
N7 C39 1.470(14) . ?
N7 C40 1.505(15) . ?
C1 C6 1.430(14) . ?
C10 C11 1.379(16) . ?
N8 C41 1.468(14) . ?
N8 C42 1.481(14) . ?
N2 C14 1.263(14) . ?
N2 C15 1.492(14) . ?
C27 C26 1.387(15) . ?
C27 C28 1.386(14) . ?
C33 C34 1.373(13) . ?
C33 C32 1.395(15) . ?
C31 C32 1.388(14) . ?
C31 C30 1.392(13) . ?
C29 C28 1.467(13) . ?
C25 C26 1.370(15) . ?
C58 C59 1.357(16) . ?
C19 N4 1.483(13) . ?
C19 C18 1.512(16) . ?
C3 C4 1.380(19) . ?
N4 C20 1.470(14) . ?
C48 C49 1.383(17) . ?
C48 C47 1.391(17) . ?
C15 C16 1.512(17) . ?
C56 C55 1.388(16) . ?
C56 C51 1.417(15) . ?
C23 C28 1.393(15) . ?
C6 C5 1.411(14) . ?
C6 C7 1.442(14) . ?
C45 C46 1.395(14) . ?
C45 C50 1.411(14) . ?
C45 B1 1.627(15) . ?
C38 C37 1.493(15) . ?
C38 C39 1.533(18) . ?
C67 C66 1.352(16) . ?
C67 C68 1.399(16) . ?
C63 C68 1.390(15) . ?
C63 C64 1.419(15) . ?
C63 B1 1.646(18) . ?
C50 C49 1.423(16) . ?
B1 C51 1.653(17) . ?
C46 C47 1.386(15) . ?
C44 C43 1.520(15) . ?
C60 C61 1.38(2) . ?
C60 C59 1.42(2) . ?
C43 C42 1.494(16) . ?
C41 C40 1.511(18) . ?
C61 C62 1.373(16) . ?
C4 C5 1.374(18) . ?
C52 C53 1.387(17) . ?
C52 C51 1.410(14) . ?
C21 C22 1.506(15) . ?
C21 C20 1.549(16) . ?
C17 C16 1.526(16) . ?
C55 C54 1.403(16) . ?
C53 C54 1.404(18) . ?
C64 C65 1.383(18) . ?
C65 C66 1.403(18) . ?
C82 C83 1.393(14) . ?
C82 C81 1.399(13) . ?
C71 C72 1.373(18) . ?
C71 C70 1.402(16) . ?
C80 C75 1.379(15) . ?
C80 C79 1.404(15) . ?
C73 C74 1.384(18) . ?
C73 C72 1.40(2) . ?
C75 C76 1.403(15) . ?
C75 B2 1.638(15) . ?
B2 C87 1.639(15) . ?
B2 C69 1.655(16) . ?
B2 C81 1.659(14) . ?
C81 C86 1.412(13) . ?
C84 C85 1.361(16) . ?
C84 C83 1.381(15) . ?
C86 C85 1.381(15) . ?
C70 C69 1.388(16) . ?
C89 C90 1.354(18) . ?
C89 C88 1.394(16) . ?
C87 C92 1.403(14) . ?
C87 C88 1.407(15) . ?
C77 C78 1.400(18) . ?
C77 C76 1.413(16) . ?
C91 C90 1.387(19) . ?
C91 C92 1.402(15) . ?
C79 C78 1.363(17) . ?
C69 C74 1.412(15) . ?
