#------------------------------------------------------------------------------
#$Date: 2022-10-07 03:09:40 +0200 (Fri 07 de Oct de 2022) $
#$Revision: 278453 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/17/7061711.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_7061711
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         '2(C22 H24 Br2 F2 Mn N4 O2), 2(C24 H20 B)'
_chemical_formula_sum            'C92 H88 B2 Br4 F4 Mn2 N8 O4'
_chemical_formula_weight         1896.84
_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                105.613(7)
_cell_angle_beta                 102.473(6)
_cell_angle_gamma                111.889(8)
_cell_formula_units_Z            1
_cell_length_a                   13.1318(9)
_cell_length_b                   13.4997(13)
_cell_length_c                   14.3197(10)
_cell_measurement_reflns_used    3516
_cell_measurement_temperature    240.0(1)
_cell_measurement_theta_max      29.107
_cell_measurement_theta_min      2.9581
_cell_volume                     2121.7(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      240.00(10)
_diffrn_detector_area_resol_mean 16.2060
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.856
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17180
_diffrn_reflns_point_group_measured_fraction_full 0.703
_diffrn_reflns_point_group_measured_fraction_max 0.574
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.049
_diffrn_reflns_theta_min         2.964
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82126
_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    1.485
_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         1.041
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.107
_refine_ls_abs_structure_details
;
 Flack x determined using 2117 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.040(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1045
_refine_ls_number_reflns         13019
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0797
_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)+(0.1309P)²+2.5294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2410
_reflns_Friedel_coverage         0.341
_reflns_Friedel_fraction_full    0.407
_reflns_Friedel_fraction_max     0.292
_reflns_number_gt                9196
_reflns_number_total             13019
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj02872g2.cif
_cod_data_source_block           6_240
_cod_depositor_comments
'Adding full bibliography for 7061703--7061711.cif.'
_cod_original_cell_volume        2121.7(3)
_cod_database_code               7061711
_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 0.15827(14) 0.03414(13) 0.48726(12) 0.0695(5) Uani 1 1 d . . . . .
Br2 Br -0.80707(14) -1.00844(16) -0.00998(13) 0.0772(5) Uani 1 1 d . . . . .
Mn1 Mn -0.32269(14) -0.83401(14) 0.45695(13) 0.0387(4) Uani 1 1 d . . . . .
Mn2 Mn 0.31290(14) 0.53075(14) 0.94911(13) 0.0393(4) Uani 1 1 d . . . . .
Br1 Br -0.0148(3) -0.2032(2) 0.6140(3) 0.1548(13) Uani 1 1 d . . . . .
Br3 Br 0.95398(17) 0.8828(2) 1.1274(3) 0.1570(16) Uani 1 1 d . . . . .
O1 O -0.1751(7) -0.7053(7) 0.5312(7) 0.046(2) Uani 1 1 d . . . . .
F3 F 0.5596(6) 0.8973(6) 1.0414(6) 0.0573(19) Uani 1 1 d . . . . .
F1 F 0.0418(7) -0.5719(8) 0.5496(8) 0.076(3) Uani 1 1 d . . . . .
O3 O 0.4352(7) 0.6808(7) 1.0214(6) 0.0438(19) Uani 1 1 d . . . . .
O4 O 0.1895(7) 0.3827(7) 0.8716(6) 0.046(2) Uani 1 1 d . . . . .
O2 O -0.4688(7) -0.9637(7) 0.3763(6) 0.0428(19) Uani 1 1 d . . . . .
F2 F -0.7002(7) -1.0796(9) 0.3273(7) 0.071(2) Uani 1 1 d . . . . .
F4 F 0.0819(9) 0.1559(8) 0.8287(7) 0.080(3) Uani 1 1 d . . . . .
C9 C -0.6605(11) -1.0325(11) 0.2611(10) 0.048(3) Uani 1 1 d . . . . .
N5 N 0.3076(9) 0.5487(8) 0.8062(7) 0.040(2) Uani 1 1 d . . . . .
C12 C -0.5811(11) -0.9423(12) 0.1268(10) 0.048(3) Uani 1 1 d . . . . .
H12A H -0.554581 -0.913259 0.080022 0.057 Uiso 1 1 calc R U . . .
N3 N -0.2260(9) -0.9360(9) 0.4684(8) 0.046(2) Uani 1 1 d . . . . .
H33A H -0.279545 -1.015422 0.418896 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6153(9) 0.8326(10) 1.0519(8) 0.037(2) Uani 1 1 d . . . . .
C57 C 0.5181(16) -0.3195(13) 0.4178(12) 0.065(4) Uani 1 1 d . . . . .
N1 N -0.3995(9) -0.7243(9) 0.5033(7) 0.044(2) Uani 1 1 d . . . . .
C13 C -0.4993(10) -0.9305(10) 0.2177(8) 0.038(2) Uani 1 1 d . . . . .
C2 C -0.0340(12) -0.5213(12) 0.5528(9) 0.050(3) Uani 1 1 d . . . . .
N6 N 0.4348(9) 0.4701(9) 0.9950(7) 0.043(2) Uani 1 1 d . . . . .
C35 C 0.2285(10) 0.3438(9) 0.7121(8) 0.037(2) Uani 1 1 d . . . . .
N7 N 0.2722(10) 0.5077(12) 1.0850(9) 0.058(3) Uani 1 1 d . . . . .
H77B H 0.340142 0.568421 1.145728 0.070 Uiso 1 1 calc R U . . .
C1 C -0.1482(12) -0.5987(11) 0.5380(10) 0.048(3) Uani 1 1 d . . . . .
C10 C -0.7366(11) -1.0448(13) 0.1752(11) 0.058(4) Uani 1 1 d . . . . .
H10A H -0.816805 -1.086511 0.159653 0.069 Uiso 1 1 calc R U . . .
N8 N 0.1961(10) 0.6120(11) 0.9535(9) 0.059(3) Uani 1 1 d . . . . .
H88B H 0.118571 0.553787 0.902572 0.070 Uiso 1 1 calc R U . . .
N2 N -0.2933(9) -0.8395(10) 0.3170(8) 0.045(2) Uani 1 1 d . . . . .
C27 C 0.7274(11) 0.7012(12) 1.0721(10) 0.053(3) Uani 1 1 d . . . . .
H27A H 0.766299 0.656776 1.078037 0.063 Uiso 1 1 calc R U . . .
C33 C 0.1679(11) 0.1454(11) 0.6050(10) 0.051(3) Uani 1 1 d . . . . .
C34 C 0.2188(12) 0.2598(11) 0.6209(9) 0.049(3) Uani 1 1 d . . . . .
H34A H 0.247113 0.282996 0.572209 0.059 Uiso 1 1 calc R U . . .
C31 C 0.1257(11) 0.1906(10) 0.7595(9) 0.045(3) Uani 1 1 d . . . . .
C8 C -0.5368(9) -0.9723(10) 0.2890(9) 0.039(3) Uani 1 1 d . . . . .
C11 C -0.6964(12) -0.9955(12) 0.1090(10) 0.049(3) Uani 1 1 d . . . . .
C29 C 0.5472(11) 0.5325(11) 1.0356(9) 0.043(3) Uani 1 1 d . . . . .
H29A H 0.593230 0.500107 1.059810 0.051 Uiso 1 1 calc R U . . .
C25 C 0.7356(10) 0.8837(11) 1.0758(10) 0.046(3) Uani 1 1 d . . . . .
H25A H 0.777606 0.959345 1.081951 0.055 Uiso 1 1 calc R U . . .
C30 C 0.1829(9) 0.3089(10) 0.7847(9) 0.039(3) Uani 1 1 d . . . . .
C58 C 0.4721(14) -0.2800(12) 0.3423(9) 0.053(3) Uani 1 1 d . . . . .
H58A H 0.395956 -0.289054 0.329178 0.064 Uiso 1 1 calc R U . . .
C19 C -0.3134(14) -0.9651(13) 0.5978(12) 0.061(4) Uani 1 1 d . . . . .
H19A H -0.376237 -1.039862 0.548506 0.073 Uiso 1 1 calc R U . . .
H19B H -0.298586 -0.966728 0.666562 0.073 Uiso 1 1 calc R U . . .
C3 C 0.0053(13) -0.4107(12) 0.5712(12) 0.064(4) Uani 1 1 d . . . . .
H3A H 0.082538 -0.365608 0.579115 0.077 Uiso 1 1 calc R U . . .
C26 C 0.7894(11) 0.8164(13) 1.0899(12) 0.058(4) Uani 1 1 d . . . . .
N4 N -0.3467(10) -0.8725(10) 0.5940(9) 0.049(3) Uani 1 1 d . . . . .
H44C H -0.290230 -0.802920 0.655412 0.059 Uiso 1 1 calc R U . . .
C48 C 0.2739(16) -0.7683(14) 0.3234(11) 0.066(4) Uani 1 1 d . . . . .
H48A H 0.239709 -0.848343 0.290242 0.079 Uiso 1 1 calc R U . . .
C15 C -0.1736(11) -0.8125(14) 0.3144(11) 0.058(4) Uani 1 1 d . . . . .
H15A H -0.117839 -0.736834 0.367373 0.070 Uiso 1 1 calc R U . . .
H15B H -0.171849 -0.810533 0.247557 0.070 Uiso 1 1 calc R U . . .
C56 C 0.2284(14) -0.3976(15) 0.3877(11) 0.065(4) Uani 1 1 d . . . . .
H56A H 0.216750 -0.463230 0.335151 0.077 Uiso 1 1 calc R U . . .
C23 C 0.5472(10) 0.7180(11) 1.0356(9) 0.041(3) Uani 1 1 d . . . . .
C6 C -0.2282(12) -0.5500(11) 0.5432(9) 0.048(3) Uani 1 1 d . . . . .
C45 C 0.3722(11) -0.5256(12) 0.4157(9) 0.042(3) Uani 1 1 d . . . . .
C38 C 0.3543(16) 0.3735(14) 1.1024(11) 0.069(5) Uani 1 1 d . . . . .
H38A H 0.421403 0.435863 1.161346 0.083 Uiso 1 1 calc R U . . .
H38B H 0.336366 0.303375 1.115839 0.083 Uiso 1 1 calc R U . . .
C67 C 0.5800(15) -0.4025(17) 0.7427(11) 0.069(5) Uani 1 1 d . . . . .
H67A H 0.570850 -0.460189 0.768763 0.083 Uiso 1 1 calc R U . . .
C63 C 0.5169(13) -0.3494(12) 0.5973(10) 0.056(3) Uani 1 1 d . . . . .
C37 C 0.3890(13) 0.3591(12) 1.0110(10) 0.055(3) Uani 1 1 d . . . . .
H37A H 0.321909 0.299968 0.950259 0.066 Uiso 1 1 calc R U . . .
H37B H 0.449215 0.333653 1.019910 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4274(14) -0.5820(12) 0.3626(11) 0.054(3) Uani 1 1 d . . . . .
H50A H 0.498414 -0.537639 0.357963 0.065 Uiso 1 1 calc R U . . .
B1 B 0.4348(15) -0.3840(16) 0.4792(12) 0.053(4) Uani 1 1 d . . . . .
C46 C 0.2718(13) -0.6002(13) 0.4225(10) 0.054(3) Uani 1 1 d . . . . .
H46A H 0.235058 -0.568338 0.461153 0.064 Uiso 1 1 calc R U . . .
C44 C 0.3298(13) 0.6627(11) 0.8021(10) 0.050(3) Uani 1 1 d . . . . .
H44A H 0.334373 0.661732 0.735158 0.060 Uiso 1 1 calc R U . . .
H44B H 0.404332 0.721572 0.855152 0.060 Uiso 1 1 calc R U . . .
C60 C 0.652(2) -0.2167(15) 0.3085(14) 0.084(6) Uani 1 1 d . . . . .
H60A H 0.694079 -0.190816 0.268227 0.100 Uiso 1 1 calc R U . . .
C36 C 0.2751(10) 0.4628(10) 0.7216(10) 0.042(3) Uani 1 1 d . . . . .
H36A H 0.281954 0.477995 0.663072 0.050 Uiso 1 1 calc R U . . .
C14 C -0.3751(11) -0.8769(11) 0.2314(9) 0.044(3) Uani 1 1 d . . . . .
H14A H -0.354888 -0.869721 0.174335 0.053 Uiso 1 1 calc R U . . .
C47 C 0.2206(14) -0.7210(14) 0.3755(12) 0.068(4) Uani 1 1 d . . . . .
H47A H 0.150713 -0.767140 0.380759 0.081 Uiso 1 1 calc R U . . .
C32 C 0.1194(12) 0.1079(12) 0.6735(11) 0.055(3) Uani 1 1 d . . . . .
H32A H 0.083793 0.029709 0.662116 0.066 Uiso 1 1 calc R U . . .
C68 C 0.5086(12) -0.4317(13) 0.6401(9) 0.048(3) Uani 1 1 d . . . . .
H68A H 0.454422 -0.508610 0.600167 0.058 Uiso 1 1 calc R U . . .
C43 C 0.2349(12) 0.6910(12) 0.8185(11) 0.057(3) Uani 1 1 d . . . . .
H43A H 0.160465 0.627317 0.769251 0.068 Uiso 1 1 calc R U . . .
H43B H 0.244158 0.758673 0.802669 0.068 Uiso 1 1 calc R U . . .
C41 C 0.1845(13) 0.6348(15) 1.0567(12) 0.067(4) Uani 1 1 d . . . . .
H41A H 0.253953 0.703523 1.107565 0.080 Uiso 1 1 calc R U . . .
H41B H 0.117315 0.649369 1.054953 0.080 Uiso 1 1 calc R U . . .
C18 C -0.2040(13) -0.9395(13) 0.5708(11) 0.062(4) Uani 1 1 d . . . . .
H18A H -0.141113 -0.865620 0.621557 0.075 Uiso 1 1 calc R U . . .
H18B H -0.179788 -0.998781 0.572599 0.075 Uiso 1 1 calc R U . . .
C61 C 0.6992(19) -0.2433(17) 0.3877(18) 0.088(6) Uani 1 1 d . . . . .
H61A H 0.778188 -0.225605 0.407543 0.106 Uiso 1 1 calc R U . . .
C39 C 0.2517(13) 0.3990(13) 1.0976(10) 0.059(4) Uani 1 1 d . . . . .
H39A H 0.183212 0.336306 1.040129 0.071 Uiso 1 1 calc R U . . .
H39B H 0.235071 0.402223 1.160884 0.071 Uiso 1 1 calc R U . . .
C7 C -0.3473(11) -0.6152(12) 0.5360(9) 0.046(3) Uani 1 1 d . . . . .
H7A H -0.387712 -0.574682 0.556547 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0689(19) -0.3636(13) 0.5786(13) 0.080(5) Uani 1 1 d . . . . .
C52 C 0.3418(15) -0.2443(14) 0.5489(12) 0.064(4) Uani 1 1 d . . . . .
H52A H 0.406373 -0.206503 0.610147 0.077 Uiso 1 1 calc R U . . .
C21 C -0.4984(13) -0.8054(14) 0.6121(10) 0.059(4) Uani 1 1 d . . . . .
H21A H -0.571884 -0.828259 0.624586 0.071 Uiso 1 1 calc R U . . .
H21B H -0.439357 -0.736522 0.671480 0.071 Uiso 1 1 calc R U . . .
C17 C -0.1162(12) -0.9007(14) 0.4442(12) 0.064(4) Uani 1 1 d . . . . .
H17A H -0.083242 -0.952837 0.451368 0.077 Uiso 1 1 calc R U . . .
H17B H -0.059375 -0.823311 0.493637 0.077 Uiso 1 1 calc R U . . .
C16 C -0.1390(13) -0.9023(16) 0.3328(12) 0.067(4) Uani 1 1 d . . . . .
H16A H -0.068420 -0.891487 0.316779 0.080 Uiso 1 1 calc R U . . .
H16B H -0.200627 -0.978271 0.284670 0.080 Uiso 1 1 calc R U . . .
C20 C -0.4625(13) -0.9029(13) 0.6034(11) 0.055(3) Uani 1 1 d . . . . .
H20A H -0.462150 -0.921619 0.664263 0.066 Uiso 1 1 calc R U . . .
H20B H -0.520729 -0.971477 0.543308 0.066 Uiso 1 1 calc R U . . .
C62 C 0.6311(17) -0.2962(16) 0.4387(17) 0.083(5) Uani 1 1 d . . . . .
H62A H 0.665390 -0.316402 0.489614 0.100 Uiso 1 1 calc R U . . .
C49 C 0.3777(19) -0.7018(17) 0.3175(12) 0.076(5) Uani 1 1 d . . . . .
H49A H 0.415499 -0.736615 0.283138 0.091 Uiso 1 1 calc R U . . .
C55 C 0.1435(15) -0.3604(15) 0.3730(13) 0.067(4) Uani 1 1 d . . . . .
H55A H 0.075343 -0.403051 0.314561 0.081 Uiso 1 1 calc R U . . .
C51 C 0.3299(12) -0.3447(13) 0.4748(9) 0.048(3) Uani 1 1 d . . . . .
C59 C 0.5355(19) -0.2303(14) 0.2901(11) 0.073(5) Uani 1 1 d . . . . .
H59A H 0.503444 -0.205167 0.242432 0.088 Uiso 1 1 calc R U . . .
C40 C 0.1699(15) 0.5366(19) 1.0877(12) 0.089(7) Uani 1 1 d . . . . .
H40A H 0.096356 0.469767 1.040965 0.107 Uiso 1 1 calc R U . . .
H40B H 0.167272 0.555697 1.157156 0.107 Uiso 1 1 calc R U . . .
C28 C 0.6042(10) 0.6511(11) 1.0448(9) 0.045(3) Uani 1 1 d . . . . .
C53 C 0.2663(17) -0.1987(13) 0.5376(15) 0.076(5) Uani 1 1 d . . . . .
H53A H 0.282148 -0.129546 0.588081 0.091 Uiso 1 1 calc R U . . .
C22 C -0.5126(11) -0.7764(12) 0.5171(10) 0.049(3) Uani 1 1 d . . . . .
H22A H -0.566466 -0.846359 0.456516 0.059 Uiso 1 1 calc R U . . .
H22B H -0.545999 -0.722946 0.523520 0.059 Uiso 1 1 calc R U . . .
C42 C 0.2287(12) 0.7145(13) 0.9264(12) 0.065(4) Uani 1 1 d . . . . .
H42A H 0.304530 0.774630 0.976541 0.078 Uiso 1 1 calc R U . . .
H42B H 0.171777 0.743382 0.931242 0.078 Uiso 1 1 calc R U . . .
C5 C -0.1881(14) -0.4342(12) 0.5632(12) 0.064(4) Uani 1 1 d . . . . .
H5A H -0.239016 -0.401606 0.566760 0.076 Uiso 1 1 calc R U . . .
C54 C 0.1614(18) -0.2576(16) 0.4473(14) 0.078(5) Uani 1 1 d . . . . .
H54A H 0.107483 -0.228593 0.438374 0.094 Uiso 1 1 calc R U . . .
C64 C 0.5996(19) -0.2375(16) 0.6619(15) 0.099(7) Uani 1 1 d . . . . .
H64A H 0.610583 -0.179726 0.635781 0.119 Uiso 1 1 calc R U . . .
C65 C 0.6657(19) -0.2073(18) 0.7618(17) 0.118(9) Uani 1 1 d . . . . .
H65A H 0.714739 -0.129598 0.803664 0.142 Uiso 1 1 calc R U . . .
C66 C 0.6606(17) -0.2932(18) 0.8028(13) 0.089(6) Uani 1 1 d . . . . .
H66A H 0.710980 -0.274308 0.868573 0.107 Uiso 1 1 calc R U . . .
C82 C 0.8790(10) 0.3478(11) 0.8554(8) 0.043(3) Uani 1 1 d . . . . .
H82A H 0.900105 0.290061 0.859079 0.051 Uiso 1 1 calc R U . . .
C71 C 0.4215(15) 0.145(2) 0.8197(11) 0.076(5) Uani 1 1 d . . . . .
H71A H 0.368157 0.169073 0.792095 0.091 Uiso 1 1 calc R U . . .
C80 C 0.9238(11) 0.2910(13) 1.1217(10) 0.050(3) Uani 1 1 d . . . . .
H80A H 0.923399 0.352597 1.170015 0.060 Uiso 1 1 calc R U . . .
C73 C 0.466(2) 0.0033(17) 0.8579(17) 0.107(8) Uani 1 1 d . . . . .
H73A H 0.442470 -0.072374 0.853418 0.129 Uiso 1 1 calc R U . . .
C75 C 0.8464(11) 0.2427(11) 1.0181(9) 0.042(3) Uani 1 1 d . . . . .
B2 B 0.7598(12) 0.2975(12) 0.9809(10) 0.039(3) Uani 1 1 d . . . . .
C81 C 0.8108(10) 0.3681(11) 0.9112(9) 0.043(3) Uani 1 1 d . . . . .
C84 C 0.8988(13) 0.4987(14) 0.7953(11) 0.060(4) Uani 1 1 d . . . . .
H84A H 0.931608 0.545088 0.761454 0.072 Uiso 1 1 calc R U . . .
C86 C 0.7860(12) 0.4589(12) 0.9027(11) 0.051(3) Uani 1 1 d . . . . .
H86A H 0.738099 0.476799 0.936128 0.061 Uiso 1 1 calc R U . . .
C70 C 0.5394(12) 0.2236(15) 0.8673(10) 0.055(3) Uani 1 1 d . . . . .
H70A H 0.563794 0.298166 0.868323 0.066 Uiso 1 1 calc R U . . .
C89 C 0.8400(18) 0.5653(17) 1.2330(15) 0.081(5) Uani 1 1 d . . . . .
H89A H 0.895236 0.642824 1.266625 0.097 Uiso 1 1 calc R U . . .
C87 C 0.7557(11) 0.3830(12) 1.0846(9) 0.043(3) Uani 1 1 d . . . . .
C77 C 0.9298(15) 0.1046(13) 0.9861(13) 0.060(4) Uani 1 1 d . . . . .
H77A H 0.929233 0.040925 0.939736 0.072 Uiso 1 1 calc R U . . .
C88 C 0.8396(13) 0.4998(13) 1.1415(12) 0.060(4) Uani 1 1 d . . . . .
H88A H 0.896967 0.533596 1.115772 0.072 Uiso 1 1 calc R U . . .
C91 C 0.6793(18) 0.4096(19) 1.2245(13) 0.076(5) Uani 1 1 d . . . . .
H91A H 0.623446 0.376810 1.252021 0.092 Uiso 1 1 calc R U . . .
C92 C 0.6759(14) 0.3433(14) 1.1307(10) 0.056(4) Uani 1 1 d . . . . .
H92A H 0.616328 0.267624 1.096722 0.067 Uiso 1 1 calc R U . . .
C79 C 1.0023(11) 0.2471(14) 1.1536(12) 0.056(4) Uani 1 1 d . . . . .
H79A H 1.053018 0.280861 1.222111 0.067 Uiso 1 1 calc R U . . .
C69 C 0.6216(11) 0.1950(13) 0.9131(10) 0.050(3) Uani 1 1 d . . . . .
C78 C 1.0043(12) 0.1552(14) 1.0844(14) 0.064(4) Uani 1 1 d . . . . .
H78A H 1.057218 0.128391 1.105894 0.077 Uiso 1 1 calc R U . . .
C83 C 0.9195(11) 0.4067(14) 0.7935(9) 0.053(3) Uani 1 1 d . . . . .
H83A H 0.959165 0.383618 0.752623 0.064 Uiso 1 1 calc R U . . .
C85 C 0.8298(14) 0.5222(16) 0.8470(13) 0.069(4) Uani 1 1 d . . . . .
H85A H 0.811889 0.582143 0.844769 0.082 Uiso 1 1 calc R U . . .
C74 C 0.5791(13) 0.0814(14) 0.9074(13) 0.067(4) Uani 1 1 d . . . . .
H74A H 0.631312 0.058966 0.939153 0.081 Uiso 1 1 calc R U . . .
C76 C 0.8500(14) 0.1489(13) 0.9519(12) 0.057(3) Uani 1 1 d . . . . .
H76A H 0.799532 0.113301 0.883212 0.069 Uiso 1 1 calc R U . . .
C72 C 0.3824(15) 0.034(2) 0.8127(12) 0.079(5) Uani 1 1 d . . . . .
H72A H 0.303594 -0.019521 0.779395 0.095 Uiso 1 1 calc R U . . .
C90 C 0.7592(19) 0.5177(19) 1.2758(11) 0.085(6) Uani 1 1 d . . . . .
H90A H 0.761375 0.561107 1.339510 0.102 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 177.1(4) . . ?
O1 Mn1 N2 90.0(4) . . ?
O2 Mn1 N2 87.1(4) . . ?
O1 Mn1 N1 88.2(4) . . ?
O2 Mn1 N1 93.2(4) . . ?
N2 Mn1 N1 112.9(4) . . ?
O1 Mn1 N3 84.8(4) . . ?
O2 Mn1 N3 94.7(4) . . ?
N2 Mn1 N3 86.4(4) . . ?
N1 Mn1 N3 159.5(4) . . ?
O1 Mn1 N4 95.1(4) . . ?
O2 Mn1 N4 87.7(4) . . ?
N2 Mn1 N4 163.9(4) . . ?
N1 Mn1 N4 82.6(4) . . ?
N3 Mn1 N4 78.9(4) . . ?
O4 Mn2 O3 177.4(4) . . ?
O4 Mn2 N6 93.9(4) . . ?
O3 Mn2 N6 87.7(4) . . ?
O4 Mn2 N5 86.6(4) . . ?
O3 Mn2 N5 90.9(4) . . ?
N6 Mn2 N5 110.9(4) . . ?
O4 Mn2 N7 86.5(4) . . ?
O3 Mn2 N7 95.8(4) . . ?
N6 Mn2 N7 82.7(4) . . ?
N5 Mn2 N7 165.1(4) . . ?
O4 Mn2 N8 93.4(4) . . ?
O3 Mn2 N8 85.7(4) . . ?
N6 Mn2 N8 162.1(4) . . ?
N5 Mn2 N8 85.9(4) . . ?
N7 Mn2 N8 81.4(5) . . ?
C1 O1 Mn1 125.7(8) . . ?
C23 O3 Mn2 128.6(8) . . ?
C30 O4 Mn2 125.0(8) . . ?
C8 O2 Mn1 122.4(7) . . ?
C10 C9 F2 120.0(12) . . ?
C10 C9 C8 123.3(13) . . ?
F2 C9 C8 116.6(11) . . ?
C36 N5 C44 118.9(10) . . ?
C36 N5 Mn2 122.8(9) . . ?
C44 N5 Mn2 118.0(7) . . ?
C11 C12 C13 119.8(12) . . ?
C18 N3 C17 110.8(10) . . ?
C18 N3 Mn1 107.8(8) . . ?
C17 N3 Mn1 117.7(8) . . ?
F3 C24 C25 118.0(11) . . ?
F3 C24 C23 117.6(10) . . ?
C25 C24 C23 124.4(11) . . ?
C62 C57 C58 115.8(15) . . ?
C62 C57 B1 123.2(14) . . ?
C58 C57 B1 120.9(14) . . ?
C7 N1 C22 116.8(11) . . ?
C7 N1 Mn1 124.7(9) . . ?
C22 N1 Mn1 117.5(8) . . ?
C8 C13 C12 121.1(10) . . ?
C8 C13 C14 121.1(10) . . ?
C12 C13 C14 117.8(10) . . ?
C3 C2 F1 120.2(13) . . ?
C3 C2 C1 126.3(14) . . ?
F1 C2 C1 113.5(12) . . ?
C29 N6 C37 115.1(10) . . ?
C29 N6 Mn2 125.1(8) . . ?
C37 N6 Mn2 117.3(9) . . ?
C30 C35 C34 120.2(11) . . ?
C30 C35 C36 121.6(10) . . ?
C34 C35 C36 117.8(11) . . ?
C39 N7 C40 112.2(12) . . ?
C39 N7 Mn2 118.9(9) . . ?
C40 N7 Mn2 106.5(9) . . ?
O1 C1 C2 121.2(12) . . ?
O1 C1 C6 123.0(12) . . ?
C2 C1 C6 115.5(12) . . ?
C9 C10 C11 120.0(12) . . ?
C42 N8 C41 113.0(13) . . ?
C42 N8 Mn2 115.8(9) . . ?
C41 N8 Mn2 107.1(9) . . ?
C14 N2 C15 117.3(11) . . ?
C14 N2 Mn1 123.2(9) . . ?
C15 N2 Mn1 119.1(8) . . ?
C26 C27 C28 119.4(12) . . ?
C34 C33 C32 121.2(12) . . ?
C34 C33 Br4 120.5(11) . . ?
C32 C33 Br4 118.3(10) . . ?
C33 C34 C35 120.0(12) . . ?
F4 C31 C32 118.6(11) . . ?
F4 C31 C30 116.8(11) . . ?
C32 C31 C30 124.4(12) . . ?
O2 C8 C13 126.0(10) . . ?
O2 C8 C9 118.7(11) . . ?
C13 C8 C9 115.2(10) . . ?
C12 C11 C10 120.4(12) . . ?
C12 C11 Br2 120.5(11) . . ?
C10 C11 Br2 119.1(10) . . ?
N6 C29 C28 122.3(11) . . ?
C26 C25 C24 116.1(12) . . ?
O4 C30 C31 120.5(11) . . ?
O4 C30 C35 123.4(10) . . ?
C31 C30 C35 116.2(10) . . ?
C59 C58 C57 122.5(15) . . ?
N4 C19 C18 107.5(11) . . ?
C2 C3 C4 118.6(15) . . ?
C25 C26 C27 122.6(12) . . ?
C25 C26 Br3 118.2(11) . . ?
C27 C26 Br3 119.1(10) . . ?
C20 N4 C19 109.7(10) . . ?
C20 N4 Mn1 117.5(8) . . ?
C19 N4 Mn1 108.5(8) . . ?
C47 C48 C49 121.1(15) . . ?
N2 C15 C16 110.6(11) . . ?
C51 C56 C55 125.2(15) . . ?
O3 C23 C28 122.9(11) . . ?
O3 C23 C24 119.3(11) . . ?
C28 C23 C24 117.5(11) . . ?
C5 C6 C1 119.0(13) . . ?
C5 C6 C7 117.8(13) . . ?
C1 C6 C7 123.1(12) . . ?
C46 C45 C50 113.7(13) . . ?
C46 C45 B1 123.0(12) . . ?
C50 C45 B1 122.6(12) . . ?
C37 C38 C39 117.2(12) . . ?
C66 C67 C68 121.1(16) . . ?
C64 C63 C68 115.1(13) . . ?
C64 C63 B1 123.1(13) . . ?
C68 C63 B1 121.8(13) . . ?
C38 C37 N6 110.8(12) . . ?
C49 C50 C45 121.5(15) . . ?
C63 B1 C51 112.6(12) . . ?
C63 B1 C45 109.7(11) . . ?
C51 B1 C45 107.7(12) . . ?
C63 B1 C57 109.7(13) . . ?
C51 B1 C57 108.2(11) . . ?
C45 B1 C57 108.8(12) . . ?
C45 C46 C47 124.6(14) . . ?
N5 C44 C43 110.5(12) . . ?
C61 C60 C59 117.6(16) . . ?
N5 C36 C35 123.8(12) . . ?
N2 C14 C13 123.5(11) . . ?
C48 C47 C46 118.6(16) . . ?
C31 C32 C33 117.8(12) . . ?
C63 C68 C67 122.2(15) . . ?
C44 C43 C42 116.0(11) . . ?
C40 C41 N8 111.3(13) . . ?
N3 C18 C19 110.1(11) . . ?
C60 C61 C62 121(2) . . ?
N7 C39 C38 112.9(11) . . ?
N1 C7 C6 123.6(12) . . ?
C3 C4 C5 120.3(14) . . ?
C3 C4 Br1 120.6(14) . . ?
C5 C4 Br1 119.1(15) . . ?
C53 C52 C51 124.9(16) . . ?
C22 C21 C20 113.6(11) . . ?
N3 C17 C16 111.6(11) . . ?
C15 C16 C17 115.4(13) . . ?
N4 C20 C21 113.2(12) . . ?
C57 C62 C61 122.9(18) . . ?
C48 C49 C50 120.2(15) . . ?
C56 C55 C54 119.1(16) . . ?
C56 C51 C52 113.4(13) . . ?
C56 C51 B1 121.9(12) . . ?
C52 C51 B1 123.9(13) . . ?
C58 C59 C60 119.5(15) . . ?
C41 C40 N7 110.2(13) . . ?
C23 C28 C27 119.7(12) . . ?
C23 C28 C29 124.4(11) . . ?
C27 C28 C29 115.7(11) . . ?
C52 C53 C54 119.7(15) . . ?
N1 C22 C21 111.4(10) . . ?
N8 C42 C43 113.7(12) . . ?
C6 C5 C4 120.4(14) . . ?
C55 C54 C53 117.4(15) . . ?
C65 C64 C63 123.4(17) . . ?
C64 C65 C66 120.7(18) . . ?
C67 C66 C65 117.1(15) . . ?
C81 C82 C83 125.7(12) . . ?
C72 C71 C70 120.9(16) . . ?
C75 C80 C79 121.2(14) . . ?
C74 C73 C72 121.0(19) . . ?
C76 C75 C80 115.7(11) . . ?
C76 C75 B2 123.4(11) . . ?
C80 C75 B2 120.9(11) . . ?
C81 B2 C75 108.7(9) . . ?
C81 B2 C87 111.5(10) . . ?
C75 B2 C87 108.5(9) . . ?
C81 B2 C69 110.3(9) . . ?
C75 B2 C69 111.8(10) . . ?
C87 B2 C69 106.1(10) . . ?
C82 C81 C86 112.8(11) . . ?
C82 C81 B2 126.1(11) . . ?
C86 C81 B2 121.1(11) . . ?
C85 C84 C83 119.4(13) . . ?
C85 C86 C81 122.7(12) . . ?
C69 C70 C71 122.2(17) . . ?
C88 C89 C90 120.7(18) . . ?
C92 C87 C88 113.1(12) . . ?
C92 C87 B2 122.4(12) . . ?
C88 C87 B2 124.1(12) . . ?
C78 C77 C76 120.0(14) . . ?
C89 C88 C87 122.6(15) . . ?
C90 C91 C92 121.6(17) . . ?
C87 C92 C91 123.7(16) . . ?
C78 C79 C80 120.9(13) . . ?
C70 C69 C74 115.8(13) . . ?
C70 C69 B2 119.7(13) . . ?
C74 C69 B2 124.2(12) . . ?
C77 C78 C79 119.9(13) . . ?
C84 C83 C82 117.7(12) . . ?
C84 C85 C86 121.2(14) . . ?
C73 C74 C69 122.7(16) . . ?
C75 C76 C77 122.3(14) . . ?
C71 C72 C73 117.3(17) . . ?
C91 C90 C89 118.3(15) . . ?
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 1.875(13) . ?
Br2 C11 1.905(13) . ?
Mn1 O1 1.874(8) . ?
Mn1 O2 1.879(8) . ?
Mn1 N2 2.109(10) . ?
Mn1 N1 2.128(10) . ?
Mn1 N3 2.206(9) . ?
Mn1 N4 2.217(11) . ?
Mn2 O4 1.862(9) . ?
Mn2 O3 1.866(8) . ?
Mn2 N6 2.115(10) . ?
Mn2 N5 2.115(9) . ?
Mn2 N7 2.195(11) . ?
Mn2 N8 2.195(12) . ?
Br1 C4 1.885(15) . ?
Br3 C26 1.886(13) . ?
O1 C1 1.317(14) . ?
F3 C24 1.349(12) . ?
F1 C2 1.404(16) . ?
O3 C23 1.313(14) . ?
O4 C30 1.331(14) . ?
O2 C8 1.318(13) . ?
F2 C9 1.365(15) . ?
F4 C31 1.351(15) . ?
C9 C10 1.334(19) . ?
C9 C8 1.420(16) . ?
N5 C36 1.283(15) . ?
N5 C44 1.475(16) . ?
C12 C11 1.341(19) . ?
C12 C13 1.424(17) . ?
N3 C18 1.450(18) . ?
N3 C17 1.489(18) . ?
C24 C25 1.385(16) . ?
C24 C23 1.390(17) . ?
C57 C62 1.34(2) . ?
C57 C58 1.44(2) . ?
C57 B1 1.69(2) . ?
N1 C7 1.263(16) . ?
N1 C22 1.470(16) . ?
C13 C8 1.386(17) . ?
C13 C14 1.459(17) . ?
C2 C3 1.311(19) . ?
C2 C1 1.400(19) . ?
N6 C29 1.291(16) . ?
N6 C37 1.495(16) . ?
C35 C30 1.409(17) . ?
C35 C34 1.425(16) . ?
C35 C36 1.444(16) . ?
N7 C39 1.46(2) . ?
N7 C40 1.54(2) . ?
C1 C6 1.437(19) . ?
C10 C11 1.38(2) . ?
N8 C42 1.47(2) . ?
N8 C41 1.479(19) . ?
N2 C14 1.266(15) . ?
N2 C15 1.486(16) . ?
C27 C26 1.378(19) . ?
C27 C28 1.413(18) . ?
C33 C34 1.364(19) . ?
C33 C32 1.39(2) . ?
C31 C32 1.384(19) . ?
C31 C30 1.387(17) . ?
C29 C28 1.446(18) . ?
C25 C26 1.371(18) . ?
C58 C59 1.35(2) . ?
C19 N4 1.480(17) . ?
C19 C18 1.51(2) . ?
C3 C4 1.36(3) . ?
N4 C20 1.468(18) . ?
C48 C47 1.33(2) . ?
C48 C49 1.36(2) . ?
C15 C16 1.51(2) . ?
C56 C51 1.390(19) . ?
C56 C55 1.38(2) . ?
C23 C28 1.384(18) . ?
C6 C5 1.372(18) . ?
C6 C7 1.445(19) . ?
C45 C46 1.372(19) . ?
C45 C50 1.422(18) . ?
C45 B1 1.65(2) . ?
C38 C37 1.46(2) . ?
C38 C39 1.50(2) . ?
C67 C66 1.34(3) . ?
C67 C68 1.418(18) . ?
C63 C64 1.38(2) . ?
C63 C68 1.388(19) . ?
C63 B1 1.63(2) . ?
C50 C49 1.39(2) . ?
B1 C51 1.65(2) . ?
C46 C47 1.40(2) . ?
C44 C43 1.48(2) . ?
C60 C61 1.37(3) . ?
C60 C59 1.42(3) . ?
C43 C42 1.52(2) . ?
C41 C40 1.47(3) . ?
C61 C62 1.39(2) . ?
C4 C5 1.43(2) . ?
C52 C53 1.35(2) . ?
C52 C51 1.41(2) . ?
C21 C22 1.506(18) . ?
C21 C20 1.54(2) . ?
C17 C16 1.55(2) . ?
C55 C54 1.40(2) . ?
C53 C54 1.44(3) . ?
C64 C65 1.36(3) . ?
C65 C66 1.42(3) . ?
C82 C81 1.374(17) . ?
C82 C83 1.403(18) . ?
C71 C72 1.36(3) . ?
C71 C70 1.38(2) . ?
C80 C75 1.412(17) . ?
C80 C79 1.422(17) . ?
C73 C74 1.34(3) . ?
C73 C72 1.40(3) . ?
C75 C76 1.387(19) . ?
C75 B2 1.643(16) . ?
B2 C81 1.637(18) . ?
B2 C87 1.643(18) . ?
B2 C69 1.672(19) . ?
C81 C86 1.407(17) . ?
C84 C85 1.36(2) . ?
C84 C83 1.36(2) . ?
C86 C85 1.38(2) . ?
C70 C69 1.374(19) . ?
C89 C88 1.37(2) . ?
C89 C90 1.38(3) . ?
C87 C92 1.375(19) . ?
C87 C88 1.41(2) . ?
C77 C78 1.34(2) . ?
C77 C76 1.45(2) . ?
C91 C90 1.31(3) . ?
C91 C92 1.38(2) . ?
C79 C78 1.38(2) . ?
C69 C74 1.39(2) . ?
