#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720329.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_7720329
loop_
_publ_author_name
'Korchagin, D. V.'
'Shilov, G. V.'
'Zhidkov, M. V.'
'Dmitriev, A. I.'
'Palii, A. V.'
'Yagubskii, E. B.'
'Aldoshin, S. M.'
_publ_section_title
;
 Dihalogen-substituted
 [MnIII(3,5-diHal-sal₂323)]BPh₄ salts: so
 similar but so different.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5064
_journal_page_last               5074
_journal_paper_doi               10.1039/d5dt03065j
_journal_volume                  55
_journal_year                    2026
_chemical_absolute_configuration none
_chemical_formula_moiety         'C22 H24 Br2 Cl2 Mn N4 O2, C24 H20 B'
_chemical_formula_sum            'C46 H44 B Br2 Cl2 Mn N4 O2'
_chemical_formula_weight         981.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-25 deposited with the CCDC.	2026-02-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.578(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8323(4)
_cell_length_b                   22.6587(5)
_cell_length_c                   14.1871(5)
_cell_measurement_reflns_used    8547
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.3260
_cell_measurement_theta_min      3.2150
_cell_volume                     4264.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Mercury, CCDC'
_computing_publication_material  'enCIFer 1.7.3'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25535
_diffrn_reflns_point_group_measured_fraction_full 0.649
_diffrn_reflns_point_group_measured_fraction_max 0.622
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.873
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.353
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.123
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.023(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1051
_refine_ls_number_reflns         15475
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0420
_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)+(0.0388P)²+0.7042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0969
_reflns_Friedel_coverage         0.244
_reflns_Friedel_fraction_full    0.298
_reflns_Friedel_fraction_max     0.244
_reflns_number_gt                11353
_reflns_number_total             15475
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           3_170
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_cell_volume        4264.2(2)
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7720329
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.853
_oxdiff_exptl_absorpt_empirical_full_max 1.171
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, 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 0.88591(4) 0.82270(3) 0.62019(5) 0.02557(14) Uani 1 1 d . . . . .
O1 O 1.02439(19) 0.83225(13) 0.7055(2) 0.0305(6) Uani 1 1 d . . . . .
O2 O 0.74700(19) 0.81185(12) 0.5436(2) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.8649(2) 0.91159(15) 0.5728(3) 0.0298(8) Uani 1 1 d . . . . .
N2 N 0.9167(3) 0.81292(17) 0.4804(3) 0.0354(9) Uani 1 1 d . . . . .
N3 N 0.8955(3) 0.72630(16) 0.6128(3) 0.0350(9) Uani 1 1 d . . . . .
N4 N 0.8739(2) 0.81062(15) 0.7598(3) 0.0297(8) Uani 1 1 d . . . . .
Cl1 Cl 1.22434(8) 0.87688(6) 0.75097(10) 0.0435(3) Uani 1 1 d . . . . .
Cl2 Cl 0.56269(8) 0.75435(5) 0.52191(11) 0.0498(3) Uani 1 1 d . . . . .
Br1 Br 1.21332(4) 0.98375(3) 1.09580(5) 0.06197(18) Uani 1 1 d . . . . .
Br2 Br 0.39673(5) 0.97546(3) 0.43053(8) 0.0930(3) Uani 1 1 d . . . . .
C1 C 1.0636(3) 0.86443(17) 0.7924(3) 0.0269(8) Uani 1 1 d . . . . .
C2 C 1.1585(3) 0.89109(19) 0.8244(4) 0.0328(9) Uani 1 1 d . . . . .
C3 C 1.2021(3) 0.92564(19) 0.9135(4) 0.0371(10) Uani 1 1 d . . . . .
H3A H 1.266252 0.943072 0.932842 0.045 Uiso 1 1 calc R U . . .
C4 C 1.1527(3) 0.93497(19) 0.9747(4) 0.0380(10) Uani 1 1 d . . . . .
C5 C 1.0621(3) 0.90795(18) 0.9510(4) 0.0345(10) Uani 1 1 d . . . . .
H5A H 1.030119 0.913035 0.995315 0.041 Uiso 1 1 calc R U . . .
C6 C 1.0175(3) 0.87267(17) 0.8601(3) 0.0283(8) Uani 1 1 d . . . . .
C7 C 0.9297(3) 0.83785(17) 0.8449(3) 0.0299(9) Uani 1 1 d . . . . .
H7A H 0.912814 0.835200 0.901888 0.036 Uiso 1 1 calc R U . . .
C8 C 0.6751(3) 0.85013(17) 0.5297(3) 0.0271(8) Uani 1 1 d . . . . .
C9 C 0.5805(3) 0.82948(18) 0.5150(4) 0.0331(9) Uani 1 1 d . . . . .
C10 C 0.4993(3) 0.8664(2) 0.4892(4) 0.0396(11) Uani 1 1 d . . . . .
H10A H 0.436421 0.851409 0.481129 0.048 Uiso 1 1 calc R U . . .
C11 C 0.5111(3) 0.9258(2) 0.4752(4) 0.0455(12) Uani 1 1 d . . . . .
C12 C 0.6016(3) 0.9488(2) 0.4914(4) 0.0414(11) Uani 1 1 d . . . . .
H12A H 0.608029 0.989878 0.482052 0.050 Uiso 1 1 calc R U . . .
C13 C 0.6855(3) 0.91133(18) 0.5220(3) 0.0313(9) Uani 1 1 d . . . . .
C14 C 0.7794(3) 0.93760(18) 0.5344(3) 0.0329(9) Uani 1 1 d . . . . .
H14A H 0.777209 0.977344 0.512162 0.039 Uiso 1 1 calc R U . . .
C15 C 0.9475(3) 0.94227(19) 0.5614(4) 0.0370(10) Uani 1 1 d . . . . .
H15A H 1.012015 0.935484 0.624903 0.044 Uiso 1 1 calc R U . . .
H15B H 0.934262 0.985269 0.554220 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9548(4) 0.9192(2) 0.4649(4) 0.0451(12) Uani 1 1 d . . . . .
H16A H 0.887894 0.923393 0.403398 0.054 Uiso 1 1 calc R U . . .
H16B H 1.002613 0.944411 0.451997 0.054 Uiso 1 1 calc R U . . .
C17 C 0.9881(4) 0.8560(2) 0.4708(4) 0.0432(11) Uani 1 1 d . . . . .
H17A H 0.995878 0.846638 0.406713 0.052 Uiso 1 1 calc R U . . .
H17B H 1.054891 0.851420 0.532285 0.052 Uiso 1 1 calc R U . . .
C18 C 0.9495(4) 0.7522(2) 0.4778(4) 0.0426(11) Uani 1 1 d . . . . .
H18A H 1.021705 0.747766 0.527845 0.051 Uiso 1 1 calc R U . . .
H18B H 0.941010 0.742552 0.406199 0.051 Uiso 1 1 calc R U . . .
C19 C 0.8862(4) 0.7105(2) 0.5080(4) 0.0425(12) Uani 1 1 d . . . . .
H19A H 0.814640 0.712991 0.455055 0.051 Uiso 1 1 calc R U . . .
H19B H 0.909196 0.669335 0.509192 0.051 Uiso 1 1 calc R U . . .
C20 C 0.8246(3) 0.6917(2) 0.6384(4) 0.0394(11) Uani 1 1 d . . . . .
H20A H 0.837592 0.649146 0.634419 0.047 Uiso 1 1 calc R U . . .
H20B H 0.754831 0.699984 0.584773 0.047 Uiso 1 1 calc R U . . .
C21 C 0.8327(3) 0.7050(2) 0.7465(4) 0.0412(11) Uani 1 1 d . . . . .
H21A H 0.903411 0.698437 0.799223 0.049 Uiso 1 1 calc R U . . .
H21B H 0.790456 0.676178 0.761296 0.049 Uiso 1 1 calc R U . . .
C22 C 0.8018(3) 0.7668(2) 0.7631(4) 0.0394(11) Uani 1 1 d . . . . .
H22A H 0.733322 0.775689 0.707371 0.047 Uiso 1 1 calc R U . . .
H22B H 0.800402 0.768789 0.832128 0.047 Uiso 1 1 calc R U . . .
Mn2 Mn 0.37863(4) 0.32090(3) 0.62222(5) 0.02663(14) Uani 1 1 d . . . . .
O3 O 0.51768(19) 0.32789(12) 0.7057(2) 0.0301(6) Uani 1 1 d . . . . .
O4 O 0.23845(19) 0.31465(12) 0.5443(2) 0.0310(7) Uani 1 1 d . . . . .
N5 N 0.3648(2) 0.31873(15) 0.7615(3) 0.0294(8) Uani 1 1 d . . . . .
N6 N 0.3758(3) 0.22241(17) 0.6265(4) 0.0458(11) Uani 1 1 d . . . . .
N7 N 0.4083(3) 0.2977(2) 0.4870(3) 0.0452(11) Uani 1 1 d . . . . .
N8 N 0.3663(2) 0.40659(15) 0.5584(3) 0.0318(8) Uani 1 1 d . . . . .
Cl3 Cl 0.72007(8) 0.36666(6) 0.74368(9) 0.0441(3) Uani 1 1 d . . . . .
Cl4 Cl 0.04702(8) 0.26897(6) 0.52245(10) 0.0528(3) Uani 1 1 d . . . . .
Br3 Br 0.72971(5) 0.48013(3) 1.09189(5) 0.0703(2) Uani 1 1 d . . . . .
Br4 Br -0.09383(5) 0.49408(3) 0.39946(7) 0.0847(3) Uani 1 1 d . . . . .
C23 C 0.5620(3) 0.36060(17) 0.7919(3) 0.0270(8) Uani 1 1 d . . . . .
C24 C 0.6599(3) 0.38308(19) 0.8214(4) 0.0338(10) Uani 1 1 d . . . . .
C25 C 0.7088(3) 0.4173(2) 0.9101(4) 0.0396(11) Uani 1 1 d . . . . .
H25A H 0.774814 0.431547 0.928352 0.048 Uiso 1 1 calc R U . . .
C26 C 0.6621(3) 0.43103(19) 0.9729(4) 0.0411(11) Uani 1 1 d . . . . .
C27 C 0.5683(3) 0.40887(18) 0.9494(4) 0.0362(10) Uani 1 1 d . . . . .
H27A H 0.537397 0.417344 0.993754 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5185(3) 0.37367(17) 0.8596(3) 0.0291(9) Uani 1 1 d . . . . .
C29 C 0.4253(3) 0.34495(17) 0.8459(3) 0.0296(9) Uani 1 1 d . . . . .
H29A H 0.408711 0.345821 0.903219 0.036 Uiso 1 1 calc R U . . .
C30 C 0.1708(3) 0.35701(18) 0.5226(3) 0.0281(8) Uani 1 1 d . . . . .
C31 C 0.0725(3) 0.3421(2) 0.5065(3) 0.0357(10) Uani 1 1 d . . . . .
C32 C -0.0043(3) 0.3824(2) 0.4736(4) 0.0428(12) Uani 1 1 d . . . . .
H32A H -0.069405 0.371108 0.464261 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0143(3) 0.4399(2) 0.4542(4) 0.0439(12) Uani 1 1 d . . . . .
C34 C 0.1092(3) 0.4574(2) 0.4714(4) 0.0411(11) Uani 1 1 d . . . . .
H34A H 0.121333 0.497138 0.458730 0.049 Uiso 1 1 calc R U . . .
C35 C 0.1884(3) 0.41596(18) 0.5078(3) 0.0307(9) Uani 1 1 d . . . . .
C36 C 0.2855(3) 0.4363(2) 0.5175(3) 0.0343(10) Uani 1 1 d . . . . .
H36A H 0.288346 0.474438 0.491293 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2874(3) 0.2806(2) 0.7685(4) 0.0433(12) Uani 1 1 d . . . . .
H37A H 0.220693 0.289292 0.709190 0.052 Uiso 1 1 calc R U . . .
H37B H 0.283490 0.288473 0.835192 0.052 Uiso 1 1 calc R U . . .
C38 C 0.3143(4) 0.2161(2) 0.7644(4) 0.0522(15) Uani 1 1 d . . . . .
H38A H 0.385103 0.209945 0.817263 0.063 Uiso 1 1 calc R U . . .
H38B H 0.271276 0.191460 0.785412 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3030(4) 0.1945(2) 0.6586(5) 0.0565(16) Uani 1 1 d . . . . .
H39A H 0.312764 0.151185 0.661953 0.068 Uiso 1 1 calc R U . . .
H39B H 0.233549 0.202822 0.604313 0.068 Uiso 1 1 calc R U . . .
C40 C 0.3626(4) 0.2008(2) 0.5240(5) 0.0592(17) Uani 1 1 d . . . . .
H40A H 0.291468 0.206010 0.471208 0.071 Uiso 1 1 calc R U . . .
H40B H 0.378730 0.158189 0.528925 0.071 Uiso 1 1 calc R U . . .
C41 C 0.4305(4) 0.2342(3) 0.4898(5) 0.0646(18) Uani 1 1 d . . . . .
H41A H 0.501910 0.226745 0.539779 0.077 Uiso 1 1 calc R U . . .
H41B H 0.419355 0.220693 0.419040 0.077 Uiso 1 1 calc R U . . .
C42 C 0.4874(4) 0.3325(3) 0.4751(5) 0.0634(17) Uani 1 1 d . . . . .
H42A H 0.496907 0.316600 0.415190 0.076 Uiso 1 1 calc R U . . .
H42B H 0.551977 0.328008 0.539639 0.076 Uiso 1 1 calc R U . . .
C43 C 0.4534(3) 0.4298(2) 0.5449(4) 0.0465(13) Uani 1 1 d . . . . .
H43A H 0.516178 0.424623 0.611122 0.056 Uiso 1 1 calc R U . . .
H43B H 0.444066 0.472491 0.528412 0.056 Uiso 1 1 calc R U . . .
C44 C 0.4615(4) 0.3971(3) 0.4566(4) 0.0665(19) Uani 1 1 d . . . . .
H44A H 0.396445 0.400863 0.392575 0.080 Uiso 1 1 calc R U . . .
H44B H 0.513466 0.416755 0.441918 0.080 Uiso 1 1 calc R U . . .
B1 B 0.7514(4) 0.1537(2) 0.5679(3) 0.0358(11) Uani 1 1 d D . . . .
C45 C 0.8655(4) 0.1291(2) 0.6399(4) 0.0404(11) Uani 1 1 d . . . . .
C46 C 0.8798(4) 0.0748(2) 0.6927(4) 0.0436(11) Uani 1 1 d . . . . .
H46A H 0.823009 0.055631 0.693116 0.052 Uiso 1 1 calc R U . . .
C47 C 0.9734(4) 0.0481(3) 0.7440(4) 0.0563(15) Uani 1 1 d . . . . .
H47A H 0.979335 0.011055 0.777612 0.068 Uiso 1 1 calc R U . . .
C48 C 1.0577(4) 0.0748(3) 0.7469(4) 0.0624(17) Uani 1 1 d . . . . .
H48A H 1.121914 0.056619 0.782459 0.075 Uiso 1 1 calc R U . . .
C49 C 1.0478(4) 0.1279(3) 0.6979(5) 0.0658(17) Uani 1 1 d . . . . .
H49A H 1.105876 0.146788 0.699967 0.079 Uiso 1 1 calc R U . . .
C50 C 0.9533(4) 0.1549(3) 0.6444(4) 0.0554(14) Uani 1 1 d . . . . .
H50A H 0.948577 0.191737 0.610420 0.066 Uiso 1 1 calc R U . . .
C51 C 0.6884(3) 0.15092(19) 0.6406(4) 0.0357(10) Uani 1 1 d . . . . .
C52 C 0.6939(3) 0.1956(2) 0.7108(3) 0.0363(10) Uani 1 1 d . . . . .
H52A H 0.733981 0.229284 0.715680 0.044 Uiso 1 1 calc R U . . .
C53 C 0.6451(4) 0.1938(2) 0.7730(4) 0.0429(11) Uani 1 1 d . . . . .
H53A H 0.651457 0.225788 0.818908 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5864(4) 0.1454(2) 0.7690(4) 0.0459(12) Uani 1 1 d . . . . .
H54A H 0.552794 0.143484 0.812303 0.055 Uiso 1 1 calc R U . . .
C55 C 0.5781(5) 0.1008(2) 0.7017(5) 0.0601(16) Uani 1 1 d . . . . .
H55A H 0.536962 0.067654 0.696670 0.072 Uiso 1 1 calc R U . . .
C56 C 0.6295(4) 0.1030(2) 0.6395(5) 0.0536(14) Uani 1 1 d . . . . .
H56A H 0.623824 0.070541 0.594822 0.064 Uiso 1 1 calc R U . . .
C57 C 0.7481(3) 0.2232(2) 0.5298(4) 0.0376(10) Uani 1 1 d . . . . .
C58 C 0.6797(3) 0.24164(19) 0.4292(4) 0.0355(10) Uani 1 1 d . . . . .
H58A H 0.636753 0.212849 0.381644 0.043 Uiso 1 1 calc R U . . .
C59 C 0.6707(3) 0.3000(2) 0.3944(4) 0.0430(11) Uani 1 1 d . . . . .
H59A H 0.622104 0.310089 0.325231 0.052 Uiso 1 1 calc R U . . .
C60 C 0.7326(4) 0.3429(2) 0.4608(5) 0.0522(14) Uani 1 1 d . . . . .
H60A H 0.727313 0.382796 0.438329 0.063 Uiso 1 1 calc R U . . .
C61 C 0.8026(4) 0.3266(2) 0.5608(5) 0.0537(14) Uani 1 1 d . . . . .
H61A H 0.846026 0.355582 0.607259 0.064 Uiso 1 1 calc R U . . .
C62 C 0.8104(4) 0.2686(2) 0.5943(4) 0.0486(12) Uani 1 1 d . . . . .
H62A H 0.859697 0.258999 0.663429 0.058 Uiso 1 1 calc R U . . .
C63 C 0.6909(12) 0.1121(11) 0.4607(13) 0.0354(19) Uani 0.469(12) 1 d DG U P A 1
C64 C 0.7477(8) 0.0887(10) 0.4139(13) 0.0377(18) Uani 0.469(12) 1 d G U P A 1
H64A H 0.819008 0.092718 0.447520 0.045 Uiso 0.469(12) 1 calc R U P A 1
C65 C 0.7002(9) 0.0594(7) 0.3179(10) 0.046(2) Uani 0.469(12) 1 d G U P A 1
H65A H 0.739040 0.043463 0.285915 0.055 Uiso 0.469(12) 1 calc R U P A 1
C66 C 0.5959(9) 0.0535(6) 0.2687(6) 0.050(3) Uani 0.469(12) 1 d G U P A 1
H66A H 0.563452 0.033548 0.203127 0.060 Uiso 0.469(12) 1 calc R U P A 1
C67 C 0.5391(8) 0.0769(8) 0.3156(10) 0.046(2) Uani 0.469(12) 1 d G U P A 1
H67A H 0.467831 0.072888 0.281944 0.055 Uiso 0.469(12) 1 calc R U P A 1
C68 C 0.5866(12) 0.1062(9) 0.4116(13) 0.044(2) Uani 0.469(12) 1 d G U P A 1
H68A H 0.547798 0.122143 0.443550 0.053 Uiso 0.469(12) 1 calc R U P A 1
C63A C 0.7075(11) 0.1118(9) 0.4599(12) 0.0354(19) Uani 0.531(12) 1 d DG . P A 2
C64A C 0.7754(7) 0.0882(8) 0.4273(11) 0.0377(18) Uani 0.531(12) 1 d G . P A 2
H64B H 0.845804 0.092901 0.469695 0.045 Uiso 0.531(12) 1 calc R U P A 2
C65A C 0.7402(8) 0.0576(6) 0.3325(9) 0.046(2) Uani 0.531(12) 1 d G . P A 2
H65B H 0.786527 0.041419 0.310165 0.055 Uiso 0.531(12) 1 calc R U P A 2
C66A C 0.6371(9) 0.0506(5) 0.2704(6) 0.050(3) Uani 0.531(12) 1 d G . P A 2
H66B H 0.613044 0.029745 0.205654 0.060 Uiso 0.531(12) 1 calc R U P A 2
C67A C 0.5693(7) 0.0743(6) 0.3031(8) 0.046(2) Uani 0.531(12) 1 d G . P A 2
H67B H 0.498836 0.069554 0.260672 0.055 Uiso 0.531(12) 1 calc R U P A 2
C68A C 0.6045(10) 0.1049(8) 0.3979(12) 0.044(2) Uani 0.531(12) 1 d G . P A 2
H68B H 0.558112 0.121037 0.420202 0.053 Uiso 0.531(12) 1 calc R U P A 2
B2 B 0.2653(4) 0.6499(2) 0.5810(4) 0.0333(11) Uani 1 1 d D . . . .
C69 C 0.1935(4) 0.64520(18) 0.6439(4) 0.0363(10) Uani 1 1 d . . . . .
C70 C 0.1946(3) 0.68722(19) 0.7161(3) 0.0344(10) Uani 1 1 d . . . . .
H70A H 0.235770 0.721197 0.727796 0.041 Uiso 1 1 calc R U . . .
C71 C 0.1384(3) 0.6817(2) 0.7717(4) 0.0384(10) Uani 1 1 d . . . . .
H71A H 0.141082 0.711885 0.819404 0.046 Uiso 1 1 calc R U . . .
C72 C 0.0786(4) 0.6327(2) 0.7583(4) 0.0441(12) Uani 1 1 d . . . . .
H72A H 0.041857 0.627899 0.798078 0.053 Uiso 1 1 calc R U . . .
C73 C 0.0738(4) 0.5910(2) 0.6857(5) 0.0584(15) Uani 1 1 d . . . . .
H73A H 0.030741 0.557786 0.672717 0.070 Uiso 1 1 calc R U . . .
C74 C 0.1309(4) 0.5968(2) 0.6312(5) 0.0572(14) Uani 1 1 d . . . . .
H74A H 0.127375 0.566593 0.583173 0.069 Uiso 1 1 calc R U . . .
C75 C 0.2042(4) 0.6214(2) 0.4614(4) 0.0392(10) Uani 1 1 d . . . . .
C76 C 0.1008(4) 0.6303(3) 0.4013(5) 0.0640(17) Uani 1 1 d . . . . .
H76A H 0.064682 0.651700 0.430944 0.077 Uiso 1 1 calc R U . . .
C77 C 0.0494(5) 0.6086(3) 0.2993(6) 0.086(2) Uani 1 1 d . U . . .
H77A H -0.020751 0.616065 0.260091 0.104 Uiso 1 1 calc R U . . .
C78 C 0.0989(5) 0.5765(3) 0.2545(5) 0.076(2) Uani 1 1 d . U . . .
H78A H 0.063504 0.561538 0.184842 0.091 Uiso 1 1 calc R U . . .
C79 C 0.2003(5) 0.5666(2) 0.3120(4) 0.0565(15) Uani 1 1 d . . . . .
H79A H 0.235546 0.544368 0.282294 0.068 Uiso 1 1 calc R U . . .
C80 C 0.2516(4) 0.58881(19) 0.4134(4) 0.0397(11) Uani 1 1 d . . . . .
H80A H 0.321877 0.581459 0.451615 0.048 Uiso 1 1 calc R U . . .
C81 C 0.3750(9) 0.6140(9) 0.640(2) 0.036(2) Uani 0.469(12) 1 d DG U P A 1
C82 C 0.4603(12) 0.6334(7) 0.6322(16) 0.037(2) Uani 0.469(12) 1 d G U P A 1
H82A H 0.457552 0.668563 0.594539 0.044 Uiso 0.469(12) 1 calc R U P A 1
C83 C 0.5495(9) 0.6014(6) 0.6794(13) 0.047(3) Uani 0.469(12) 1 d G U P A 1
H83A H 0.607746 0.614708 0.674013 0.057 Uiso 0.469(12) 1 calc R U P A 1
C84 C 0.5535(7) 0.5500(6) 0.7345(13) 0.058(4) Uani 0.469(12) 1 d G U P A 1
H84A H 0.614448 0.528115 0.766803 0.070 Uiso 0.469(12) 1 calc R U P A 1
C85 C 0.4682(10) 0.5305(6) 0.7424(15) 0.058(3) Uani 0.469(12) 1 d G U P A 1
H85A H 0.470955 0.495376 0.780119 0.070 Uiso 0.469(12) 1 calc R U P A 1
C86 C 0.3790(8) 0.5625(9) 0.695(2) 0.048(2) Uani 0.469(12) 1 d G U P A 1
H86A H 0.320759 0.549230 0.700644 0.058 Uiso 0.469(12) 1 calc R U P A 1
C81A C 0.3673(9) 0.6072(8) 0.6470(19) 0.036(2) Uani 0.531(12) 1 d G . P A 2
C82A C 0.4599(11) 0.6228(6) 0.6520(14) 0.037(2) Uani 0.531(12) 1 d G . P A 2
H82B H 0.466671 0.658814 0.621365 0.044 Uiso 0.531(12) 1 calc R U P A 2
C83A C 0.5427(8) 0.5859(6) 0.7018(12) 0.047(3) Uani 0.531(12) 1 d G . P A 2
H83B H 0.606027 0.596588 0.705251 0.057 Uiso 0.531(12) 1 calc R U P A 2
C84A C 0.5329(7) 0.5332(5) 0.7467(11) 0.058(4) Uani 0.531(12) 1 d G . P A 2
H84B H 0.589441 0.507972 0.780756 0.070 Uiso 0.531(12) 1 calc R U P A 2
C85A C 0.4402(9) 0.5176(5) 0.7417(14) 0.058(3) Uani 0.531(12) 1 d G . P A 2
H85B H 0.433499 0.481582 0.772375 0.070 Uiso 0.531(12) 1 calc R U P A 2
C86A C 0.3575(7) 0.5545(8) 0.6919(18) 0.048(2) Uani 0.531(12) 1 d G . P A 2
H86B H 0.294141 0.543807 0.688489 0.058 Uiso 0.531(12) 1 calc R U P A 2
C87 C 0.2890(3) 0.72002(19) 0.5756(4) 0.0355(10) Uani 1 1 d . . . . .
C88 C 0.3674(4) 0.74849(19) 0.6604(4) 0.0427(11) Uani 1 1 d . . . . .
H88A H 0.411706 0.725265 0.718432 0.051 Uiso 1 1 calc R U . . .
C89 C 0.3833(4) 0.8085(2) 0.6638(5) 0.0549(14) Uani 1 1 d . . . . .
H89A H 0.437424 0.825792 0.723163 0.066 Uiso 1 1 calc R U . . .
C90 C 0.3203(4) 0.8434(2) 0.5805(5) 0.0558(15) Uani 1 1 d . . . . .
H90A H 0.330957 0.884851 0.582600 0.067 Uiso 1 1 calc R U . . .
C91 C 0.2433(4) 0.8186(2) 0.4956(5) 0.0507(14) Uani 1 1 d . . . . .
H91A H 0.199487 0.842713 0.438642 0.061 Uiso 1 1 calc R U . . .
C92 C 0.2283(4) 0.7572(2) 0.4921(4) 0.0419(11) Uani 1 1 d . . . . .
H92A H 0.175342 0.740382 0.431179 0.050 Uiso 1 1 calc R U . . .
H6 H 0.438(4) 0.215(2) 0.678(4) 0.056(16) Uiso 1 1 d . . . . .
H2 H 0.861(3) 0.8181(17) 0.429(3) 0.020(11) Uiso 1 1 d . . . . .
H7 H 0.351(3) 0.305(2) 0.432(4) 0.038(13) Uiso 1 1 d . . . . .
H3 H 0.952(3) 0.719(2) 0.652(4) 0.038(14) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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'
B B 0.0013 0.0007 '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 176.02(14) . . ?
O2 Mn1 N4 89.67(13) . . ?
O1 Mn1 N4 86.37(13) . . ?
O2 Mn1 N1 88.45(12) . . ?
O1 Mn1 N1 93.38(13) . . ?
N4 Mn1 N1 111.48(14) . . ?
O2 Mn1 N3 85.36(13) . . ?
O1 Mn1 N3 94.02(14) . . ?
N4 Mn1 N3 87.12(14) . . ?
N1 Mn1 N3 160.39(15) . . ?
O2 Mn1 N2 94.67(14) . . ?
O1 Mn1 N2 89.08(14) . . ?
N4 Mn1 N2 165.40(14) . . ?
N1 Mn1 N2 82.62(14) . . ?
N3 Mn1 N2 79.37(15) . . ?
C1 O1 Mn1 124.3(2) . . ?
C8 O2 Mn1 127.5(3) . . ?
C14 N1 C15 116.6(4) . . ?
C14 N1 Mn1 123.7(3) . . ?
C15 N1 Mn1 118.3(3) . . ?
C18 N2 C17 110.9(4) . . ?
C18 N2 Mn1 108.5(3) . . ?
C17 N2 Mn1 116.8(3) . . ?
C18 N2 H2 109(3) . . ?
C17 N2 H2 108(3) . . ?
Mn1 N2 H2 104(3) . . ?
C19 N3 C20 111.2(4) . . ?
C19 N3 Mn1 108.2(3) . . ?
C20 N3 Mn1 116.5(3) . . ?
C19 N3 H3 105(4) . . ?
C20 N3 H3 111(4) . . ?
Mn1 N3 H3 104(4) . . ?
C7 N4 C22 117.9(4) . . ?
C7 N4 Mn1 122.7(3) . . ?
C22 N4 Mn1 119.3(3) . . ?
O1 C1 C2 119.9(4) . . ?
O1 C1 C6 124.0(3) . . ?
C2 C1 C6 116.1(4) . . ?
C3 C2 C1 122.1(4) . . ?
C3 C2 Cl1 119.6(3) . . ?
C1 C2 Cl1 118.2(3) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 Br1 119.8(4) . . ?
C3 C4 Br1 119.3(3) . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5A 120.5 . . ?
C6 C5 H5A 120.5 . . ?
C5 C6 C1 121.6(4) . . ?
C5 C6 C7 117.9(4) . . ?
C1 C6 C7 120.0(4) . . ?
N4 C7 C6 124.2(4) . . ?
N4 C7 H7A 117.9 . . ?
C6 C7 H7A 117.9 . . ?
O2 C8 C9 119.4(4) . . ?
O2 C8 C13 123.4(4) . . ?
C9 C8 C13 117.1(4) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 Cl2 118.4(3) . . ?
C8 C9 Cl2 119.2(3) . . ?
C9 C10 C11 118.6(4) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
C12 C11 C10 121.8(4) . . ?
C12 C11 Br2 119.8(4) . . ?
C10 C11 Br2 118.3(4) . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12A 120.3 . . ?
C13 C12 H12A 120.3 . . ?
C8 C13 C12 120.5(4) . . ?
C8 C13 C14 121.9(4) . . ?
C12 C13 C14 117.3(4) . . ?
N1 C14 C13 125.3(4) . . ?
N1 C14 H14A 117.4 . . ?
C13 C14 H14A 117.4 . . ?
N1 C15 C16 109.5(4) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 115.7(4) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
N2 C17 C16 113.6(4) . . ?
N2 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
N2 C18 C19 108.8(4) . . ?
N2 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
N2 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
N3 C19 C18 110.0(4) . . ?
N3 C19 H19A 109.7 . . ?
C18 C19 H19A 109.7 . . ?
N3 C19 H19B 109.7 . . ?
C18 C19 H19B 109.7 . . ?
H19A C19 H19B 108.2 . . ?
N3 C20 C21 113.6(4) . . ?
N3 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
N3 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 116.5(4) . . ?
C20 C21 H21A 108.2 . . ?
C22 C21 H21A 108.2 . . ?
C20 C21 H21B 108.2 . . ?
C22 C21 H21B 108.2 . . ?
H21A C21 H21B 107.3 . . ?
N4 C22 C21 110.0(4) . . ?
N4 C22 H22A 109.7 . . ?
C21 C22 H22A 109.7 . . ?
N4 C22 H22B 109.7 . . ?
C21 C22 H22B 109.7 . . ?
H22A C22 H22B 108.2 . . ?
O3 Mn2 O4 177.30(14) . . ?
O3 Mn2 N5 87.13(13) . . ?
O4 Mn2 N5 90.23(13) . . ?
O3 Mn2 N8 93.04(13) . . ?
O4 Mn2 N8 87.48(12) . . ?
N5 Mn2 N8 113.72(14) . . ?
O3 Mn2 N7 88.73(14) . . ?
O4 Mn2 N7 93.97(14) . . ?
N5 Mn2 N7 163.98(16) . . ?
N8 Mn2 N7 81.94(16) . . ?
O3 Mn2 N6 95.53(14) . . ?
O4 Mn2 N6 84.89(14) . . ?
N5 Mn2 N6 86.52(16) . . ?
N8 Mn2 N6 158.41(16) . . ?
N7 Mn2 N6 78.48(18) . . ?
C23 O3 Mn2 125.6(2) . . ?
C30 O4 Mn2 127.5(3) . . ?
C29 N5 C37 116.8(4) . . ?
C29 N5 Mn2 123.7(3) . . ?
C37 N5 Mn2 119.3(3) . . ?
C40 N6 C39 111.7(4) . . ?
C40 N6 Mn2 107.7(3) . . ?
C39 N6 Mn2 117.3(3) . . ?
C40 N6 H6 112(4) . . ?
C39 N6 H6 107(4) . . ?
Mn2 N6 H6 101(3) . . ?
C41 N7 C42 110.1(4) . . ?
C41 N7 Mn2 109.7(4) . . ?
C42 N7 Mn2 116.5(3) . . ?
C41 N7 H7 108(3) . . ?
C42 N7 H7 108(3) . . ?
Mn2 N7 H7 104(3) . . ?
C36 N8 C43 116.9(4) . . ?
C36 N8 Mn2 124.6(3) . . ?
C43 N8 Mn2 117.8(3) . . ?
O3 C23 C28 123.9(3) . . ?
O3 C23 C24 119.6(4) . . ?
C28 C23 C24 116.5(4) . . ?
C25 C24 C23 121.7(4) . . ?
C25 C24 Cl3 119.3(3) . . ?
C23 C24 Cl3 119.0(3) . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C27 C26 C25 120.4(4) . . ?
C27 C26 Br3 120.5(4) . . ?
C25 C26 Br3 119.2(3) . . ?
C26 C27 C28 119.6(4) . . ?
C26 C27 H27A 120.2 . . ?
C28 C27 H27A 120.2 . . ?
C27 C28 C23 121.6(4) . . ?
C27 C28 C29 117.3(4) . . ?
C23 C28 C29 120.7(4) . . ?
N5 C29 C28 124.0(4) . . ?
N5 C29 H29A 118.0 . . ?
C28 C29 H29A 118.0 . . ?
O4 C30 C35 123.8(4) . . ?
O4 C30 C31 119.1(4) . . ?
C35 C30 C31 117.0(4) . . ?
C32 C31 C30 122.5(4) . . ?
C32 C31 Cl4 119.0(3) . . ?
C30 C31 Cl4 118.4(3) . . ?
C31 C32 C33 119.1(4) . . ?
C31 C32 H32A 120.4 . . ?
C33 C32 H32A 120.4 . . ?
C34 C33 C32 121.0(4) . . ?
C34 C33 Br4 119.9(4) . . ?
C32 C33 Br4 119.1(3) . . ?
C33 C34 C35 119.4(5) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C30 C35 C34 120.8(4) . . ?
C30 C35 C36 122.1(4) . . ?
C34 C35 C36 116.7(4) . . ?
N8 C36 C35 124.6(4) . . ?
N8 C36 H36A 117.7 . . ?
C35 C36 H36A 117.7 . . ?
N5 C37 C38 109.5(4) . . ?
N5 C37 H37A 109.8 . . ?
C38 C37 H37A 109.8 . . ?
N5 C37 H37B 109.8 . . ?
C38 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C39 C38 C37 115.7(4) . . ?
C39 C38 H38A 108.3 . . ?
C37 C38 H38A 108.3 . . ?
C39 C38 H38B 108.3 . . ?
C37 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
N6 C39 C38 113.1(4) . . ?
N6 C39 H39A 109.0 . . ?
C38 C39 H39A 109.0 . . ?
N6 C39 H39B 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
N6 C40 C41 110.0(4) . . ?
N6 C40 H40A 109.7 . . ?
C41 C40 H40A 109.7 . . ?
N6 C40 H40B 109.7 . . ?
C41 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
N7 C41 C40 109.0(4) . . ?
N7 C41 H41A 109.9 . . ?
C40 C41 H41A 109.9 . . ?
N7 C41 H41B 109.9 . . ?
C40 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
N7 C42 C44 112.5(4) . . ?
N7 C42 H42A 109.1 . . ?
C44 C42 H42A 109.1 . . ?
N7 C42 H42B 109.1 . . ?
C44 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
N8 C43 C44 109.3(4) . . ?
N8 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
N8 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.3 . . ?
C42 C44 C43 116.3(5) . . ?
C42 C44 H44A 108.2 . . ?
C43 C44 H44A 108.2 . . ?
C42 C44 H44B 108.2 . . ?
C43 C44 H44B 108.2 . . ?
H44A C44 H44B 107.4 . . ?
C45 B1 C57 113.5(4) . . ?
C45 B1 C63A 104.4(7) . . ?
C57 B1 C63A 107.4(9) . . ?
C45 B1 C63 111.1(8) . . ?
C57 B1 C63 108.4(11) . . ?
C45 B1 C51 108.0(3) . . ?
C57 B1 C51 107.1(3) . . ?
C63A B1 C51 116.7(8) . . ?
C63 B1 C51 108.6(8) . . ?
C50 C45 C46 115.2(5) . . ?
C50 C45 B1 124.5(5) . . ?
C46 C45 B1 119.9(4) . . ?
C47 C46 C45 122.6(5) . . ?
C47 C46 H46A 118.7 . . ?
C45 C46 H46A 118.7 . . ?
C48 C47 C46 120.5(6) . . ?
C48 C47 H47A 119.7 . . ?
C46 C47 H47A 119.7 . . ?
C49 C48 C47 119.0(5) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 121.0(6) . . ?
C48 C49 H49A 119.5 . . ?
C50 C49 H49A 119.5 . . ?
C49 C50 C45 121.7(6) . . ?
C49 C50 H50A 119.1 . . ?
C45 C50 H50A 119.1 . . ?
C56 C51 C52 114.3(4) . . ?
C56 C51 B1 123.0(4) . . ?
C52 C51 B1 122.7(4) . . ?
C53 C52 C51 123.9(5) . . ?
C53 C52 H52A 118.0 . . ?
C51 C52 H52A 118.0 . . ?
C52 C53 C54 120.0(5) . . ?
C52 C53 H53A 120.0 . . ?
C54 C53 H53A 120.0 . . ?
C55 C54 C53 118.4(5) . . ?
C55 C54 H54A 120.8 . . ?
C53 C54 H54A 120.8 . . ?
C54 C55 C56 120.8(5) . . ?
C54 C55 H55A 119.6 . . ?
C56 C55 H55A 119.6 . . ?
C51 C56 C55 122.5(5) . . ?
C51 C56 H56A 118.7 . . ?
C55 C56 H56A 118.7 . . ?
C58 C57 C62 114.2(4) . . ?
C58 C57 B1 121.3(4) . . ?
C62 C57 B1 124.4(4) . . ?
C57 C58 C59 123.8(4) . . ?
C57 C58 H58A 118.1 . . ?
C59 C58 H58A 118.1 . . ?
C60 C59 C58 119.8(5) . . ?
C60 C59 H59A 120.1 . . ?
C58 C59 H59A 120.1 . . ?
C59 C60 C61 118.5(5) . . ?
C59 C60 H60A 120.8 . . ?
C61 C60 H60A 120.8 . . ?
C60 C61 C62 121.1(5) . . ?
C60 C61 H61A 119.5 . . ?
C62 C61 H61A 119.5 . . ?
C61 C62 C57 122.6(5) . . ?
C61 C62 H62A 118.7 . . ?
C57 C62 H62A 118.7 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 B1 117.2(10) . . ?
C68 C63 B1 122.3(10) . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65A 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66A 120.0 . . ?
C67 C66 H66A 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67A 120.0 . . ?
C68 C67 H67A 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C63 C68 H68A 120.0 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A B1 118.9(9) . . ?
C68A C63A B1 120.8(9) . . ?
C65A C64A C63A 120.0 . . ?
C65A C64A H64B 120.0 . . ?
C63A C64A H64B 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65B 120.0 . . ?
C64A C65A H65B 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66B 120.0 . . ?
C65A C66A H66B 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67B 120.0 . . ?
C68A C67A H67B 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68B 120.0 . . ?
C63A C68A H68B 120.0 . . ?
C87 B2 C75 111.1(4) . . ?
C87 B2 C69 106.8(3) . . ?
C75 B2 C69 109.6(4) . . ?
C87 B2 C81 108.3(8) . . ?
C75 B2 C81 106.8(11) . . ?
C69 B2 C81 114.3(9) . . ?
C87 B2 C81A 115.2(7) . . ?
C75 B2 C81A 106.9(10) . . ?
C69 B2 C81A 107.2(8) . . ?
C70 C69 C74 114.8(4) . . ?
C70 C69 B2 123.3(4) . . ?
C74 C69 B2 121.8(4) . . ?
C71 C70 C69 123.0(4) . . ?
C71 C70 H70A 118.5 . . ?
C69 C70 H70A 118.5 . . ?
C72 C71 C70 120.5(4) . . ?
C72 C71 H71A 119.8 . . ?
C70 C71 H71A 119.8 . . ?
C73 C72 C71 118.1(5) . . ?
C73 C72 H72A 121.0 . . ?
C71 C72 H72A 121.0 . . ?
C72 C73 C74 120.8(5) . . ?
C72 C73 H73A 119.6 . . ?
C74 C73 H73A 119.6 . . ?
C73 C74 C69 122.7(5) . . ?
C73 C74 H74A 118.7 . . ?
C69 C74 H74A 118.7 . . ?
C80 C75 C76 115.8(5) . . ?
C80 C75 B2 122.9(4) . . ?
C76 C75 B2 121.3(4) . . ?
C77 C76 C75 121.8(6) . . ?
C77 C76 H76A 119.1 . . ?
C75 C76 H76A 119.1 . . ?
C78 C77 C76 120.7(6) . . ?
C78 C77 H77A 119.6 . . ?
C76 C77 H77A 119.6 . . ?
C79 C78 C77 118.8(6) . . ?
C79 C78 H78A 120.6 . . ?
C77 C78 H78A 120.6 . . ?
C78 C79 C80 120.3(5) . . ?
C78 C79 H79A 119.8 . . ?
C80 C79 H79A 119.8 . . ?
C79 C80 C75 122.5(5) . . ?
C79 C80 H80A 118.7 . . ?
C75 C80 H80A 118.7 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 B2 121.5(12) . . ?
C86 C81 B2 118.5(12) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C83 C84 C85 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C81 C86 H86A 120.0 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A B2 120.2(10) . . ?
C86A C81A B2 119.7(10) . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82B 120.0 . . ?
C81A C82A H82B 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83B 120.0 . . ?
C82A C83A H83B 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A H84B 120.0 . . ?
C85A C84A H84B 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85B 120.0 . . ?
C84A C85A H85B 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86B 120.0 . . ?
C81A C86A H86B 120.0 . . ?
C88 C87 C92 114.9(4) . . ?
C88 C87 B2 121.3(4) . . ?
C92 C87 B2 123.5(4) . . ?
C89 C88 C87 123.2(5) . . ?
C89 C88 H88A 118.4 . . ?
C87 C88 H88A 118.4 . . ?
C88 C89 C90 119.7(5) . . ?
C88 C89 H89A 120.1 . . ?
C90 C89 H89A 120.1 . . ?
C91 C90 C89 120.1(5) . . ?
C91 C90 H90A 120.0 . . ?
C89 C90 H90A 120.0 . . ?
C90 C91 C92 119.9(5) . . ?
C90 C91 H91A 120.1 . . ?
C92 C91 H91A 120.1 . . ?
C87 C92 C91 122.2(5) . . ?
C87 C92 H92A 118.9 . . ?
C91 C92 H92A 118.9 . . ?
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 1.866(3) . ?
Mn1 O1 1.872(3) . ?
Mn1 N4 2.085(4) . ?
Mn1 N1 2.102(3) . ?
Mn1 N3 2.195(4) . ?
Mn1 N2 2.237(4) . ?
O1 C1 1.322(5) . ?
O2 C8 1.319(5) . ?
N1 C14 1.278(5) . ?
N1 C15 1.480(5) . ?
N2 C18 1.466(6) . ?
N2 C17 1.490(6) . ?
N2 H2 0.83(4) . ?
N3 C19 1.474(6) . ?
N3 C20 1.482(6) . ?
N3 H3 0.78(5) . ?
N4 C7 1.276(5) . ?
N4 C22 1.475(5) . ?
Cl1 C2 1.748(5) . ?
Cl2 C9 1.732(4) . ?
Br1 C4 1.897(4) . ?
Br2 C11 1.893(4) . ?
C1 C2 1.407(5) . ?
C1 C6 1.419(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.380(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(6) . ?
C5 C6 1.406(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.454(5) . ?
C7 H7A 0.9500 . ?
C8 C9 1.403(5) . ?
C8 C13 1.405(5) . ?
C9 C10 1.375(6) . ?
C10 C11 1.384(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.360(7) . ?
C12 C13 1.406(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.452(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.514(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.505(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.524(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.514(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.522(7) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
Mn2 O3 1.870(3) . ?
Mn2 O4 1.873(3) . ?
Mn2 N5 2.076(4) . ?
Mn2 N8 2.115(3) . ?
Mn2 N7 2.215(4) . ?
Mn2 N6 2.233(4) . ?
O3 C23 1.326(5) . ?
O4 C30 1.322(5) . ?
N5 C29 1.277(5) . ?
N5 C37 1.476(5) . ?
N6 C40 1.462(7) . ?
N6 C39 1.488(7) . ?
N6 H6 0.91(5) . ?
N7 C41 1.474(7) . ?
N7 C42 1.484(7) . ?
N7 H7 0.87(5) . ?
N8 C36 1.265(5) . ?
N8 C43 1.485(5) . ?
Cl3 C24 1.741(5) . ?
Cl4 C31 1.738(5) . ?
Br3 C26 1.892(5) . ?
Br4 C33 1.888(4) . ?
C23 C28 1.407(6) . ?
C23 C24 1.414(6) . ?
C24 C25 1.376(6) . ?
C25 C26 1.387(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.371(6) . ?
C27 C28 1.401(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.460(5) . ?
C29 H29A 0.9500 . ?
C30 C35 1.395(6) . ?
C30 C31 1.411(5) . ?
C31 C32 1.369(6) . ?
C32 C33 1.384(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.376(7) . ?
C34 C35 1.409(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.459(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.522(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.514(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.504(9) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C44 1.505(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.507(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
B1 C45 1.635(7) . ?
B1 C57 1.658(7) . ?
B1 C63A 1.667(5) . ?
B1 C63 1.669(5) . ?
B1 C51 1.674(7) . ?
C45 C50 1.403(7) . ?
C45 C46 1.406(7) . ?
C46 C47 1.385(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.373(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.363(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.402(7) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C56 1.389(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.371(6) . ?
C52 H52A 0.9500 . ?
C53 C54 1.385(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.358(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.401(7) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 C58 1.394(6) . ?
C57 C62 1.412(7) . ?
C58 C59 1.397(6) . ?
C58 H58A 0.9500 . ?
C59 C60 1.379(7) . ?
C59 H59A 0.9500 . ?
C60 C61 1.381(8) . ?
C60 H60A 0.9500 . ?
C61 C62 1.383(7) . ?
C61 H61A 0.9500 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65A 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66A 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67A 0.9500 . ?
C68 H68A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64B 0.9500 . ?
C65A C66A 1.3900 . ?
C65A H65B 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66B 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67B 0.9500 . ?
C68A H68B 0.9500 . ?
B2 C87 1.638(6) . ?
B2 C75 1.655(7) . ?
B2 C69 1.670(7) . ?
B2 C81 1.671(5) . ?
B2 C81A 1.684(10) . ?
C69 C70 1.394(6) . ?
C69 C74 1.395(7) . ?
C70 C71 1.386(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.380(7) . ?
C71 H71A 0.9500 . ?
C72 C73 1.377(7) . ?
C72 H72A 0.9500 . ?
C73 C74 1.386(8) . ?
C73 H73A 0.9500 . ?
C74 H74A 0.9500 . ?
C75 C80 1.390(6) . ?
C75 C76 1.395(7) . ?
C76 C77 1.389(8) . ?
C76 H76A 0.9500 . ?
C77 C78 1.375(9) . ?
C77 H77A 0.9500 . ?
C78 C79 1.371(8) . ?
C78 H78A 0.9500 . ?
C79 C80 1.387(7) . ?
C79 H79A 0.9500 . ?
C80 H80A 0.9500 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82A 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C82A C83A 1.3900 . ?
C82A H82B 0.9500 . ?
C83A C84A 1.3900 . ?
C83A H83B 0.9500 . ?
C84A C85A 1.3900 . ?
C84A H84B 0.9500 . ?
C85A C86A 1.3900 . ?
C85A H85B 0.9500 . ?
C86A H86B 0.9500 . ?
C87 C88 1.401(7) . ?
C87 C92 1.404(6) . ?
C88 C89 1.377(6) . ?
C88 H88A 0.9500 . ?
C89 C90 1.382(8) . ?
C89 H89A 0.9500 . ?
C90 C91 1.356(8) . ?
C90 H90A 0.9500 . ?
C91 C92 1.406(7) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
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
N4 Mn1 O1 C1 -44.4(3) . . . . ?
N1 Mn1 O1 C1 66.9(3) . . . . ?
N3 Mn1 O1 C1 -131.3(3) . . . . ?
N2 Mn1 O1 C1 149.5(3) . . . . ?
N4 Mn1 O2 C8 77.3(3) . . . . ?
N1 Mn1 O2 C8 -34.2(3) . . . . ?
N3 Mn1 O2 C8 164.4(4) . . . . ?
N2 Mn1 O2 C8 -116.7(3) . . . . ?
Mn1 O1 C1 C2 -151.1(3) . . . . ?
Mn1 O1 C1 C6 31.3(5) . . . . ?
O1 C1 C2 C3 179.1(4) . . . . ?
C6 C1 C2 C3 -3.1(6) . . . . ?
O1 C1 C2 Cl1 -3.6(5) . . . . ?
C6 C1 C2 Cl1 174.2(3) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
Cl1 C2 C3 C4 -177.1(4) . . . . ?
C2 C3 C4 C5 3.1(7) . . . . ?
C2 C3 C4 Br1 -179.0(3) . . . . ?
C3 C4 C5 C6 -3.0(7) . . . . ?
Br1 C4 C5 C6 179.0(3) . . . . ?
C4 C5 C6 C1 -0.1(6) . . . . ?
C4 C5 C6 C7 171.2(4) . . . . ?
O1 C1 C6 C5 -179.3(4) . . . . ?
C2 C1 C6 C5 3.1(6) . . . . ?
O1 C1 C6 C7 9.5(6) . . . . ?
C2 C1 C6 C7 -168.1(4) . . . . ?
C22 N4 C7 C6 166.7(4) . . . . ?
Mn1 N4 C7 C6 -10.2(6) . . . . ?
C5 C6 C7 N4 169.8(4) . . . . ?
C1 C6 C7 N4 -18.7(6) . . . . ?
Mn1 O2 C8 C9 -150.5(3) . . . . ?
Mn1 O2 C8 C13 33.6(6) . . . . ?
O2 C8 C9 C10 -173.1(4) . . . . ?
C13 C8 C9 C10 3.1(6) . . . . ?
O2 C8 C9 Cl2 3.0(6) . . . . ?
C13 C8 C9 Cl2 179.2(3) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
Cl2 C9 C10 C11 -174.8(4) . . . . ?
C9 C10 C11 C12 -3.3(8) . . . . ?
C9 C10 C11 Br2 175.8(4) . . . . ?
C10 C11 C12 C13 0.7(8) . . . . ?
Br2 C11 C12 C13 -178.4(4) . . . . ?
O2 C8 C13 C12 170.3(4) . . . . ?
C9 C8 C13 C12 -5.6(6) . . . . ?
O2 C8 C13 C14 -3.3(7) . . . . ?
C9 C8 C13 C14 -179.2(4) . . . . ?
C11 C12 C13 C8 3.9(7) . . . . ?
C11 C12 C13 C14 177.8(4) . . . . ?
C15 N1 C14 C13 169.5(4) . . . . ?
Mn1 N1 C14 C13 3.0(6) . . . . ?
C8 C13 C14 N1 -14.5(7) . . . . ?
C12 C13 C14 N1 171.7(4) . . . . ?
C14 N1 C15 C16 -95.6(5) . . . . ?
Mn1 N1 C15 C16 71.7(4) . . . . ?
N1 C15 C16 C17 -67.1(5) . . . . ?
C18 N2 C17 C16 175.7(4) . . . . ?
Mn1 N2 C17 C16 -59.3(5) . . . . ?
C15 C16 C17 N2 63.4(5) . . . . ?
C17 N2 C18 C19 169.6(4) . . . . ?
Mn1 N2 C18 C19 40.1(4) . . . . ?
C20 N3 C19 C18 172.6(4) . . . . ?
Mn1 N3 C19 C18 43.4(4) . . . . ?
N2 C18 C19 N3 -57.2(5) . . . . ?
C19 N3 C20 C21 178.5(4) . . . . ?
Mn1 N3 C20 C21 -56.9(4) . . . . ?
N3 C20 C21 C22 66.2(5) . . . . ?
C7 N4 C22 C21 -112.5(4) . . . . ?
Mn1 N4 C22 C21 64.5(4) . . . . ?
C20 C21 C22 N4 -67.6(5) . . . . ?
N5 Mn2 O3 C23 -40.6(3) . . . . ?
N8 Mn2 O3 C23 73.0(3) . . . . ?
N7 Mn2 O3 C23 154.9(3) . . . . ?
N6 Mn2 O3 C23 -126.8(3) . . . . ?
N5 Mn2 O4 C30 79.0(3) . . . . ?
N8 Mn2 O4 C30 -34.7(3) . . . . ?
N7 Mn2 O4 C30 -116.5(3) . . . . ?
N6 Mn2 O4 C30 165.5(4) . . . . ?
Mn2 O3 C23 C28 29.4(5) . . . . ?
Mn2 O3 C23 C24 -152.4(3) . . . . ?
O3 C23 C24 C25 179.9(4) . . . . ?
C28 C23 C24 C25 -1.7(6) . . . . ?
O3 C23 C24 Cl3 -0.4(5) . . . . ?
C28 C23 C24 Cl3 178.0(3) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
Cl3 C24 C25 C26 179.8(4) . . . . ?
C24 C25 C26 C27 2.4(7) . . . . ?
C24 C25 C26 Br3 -178.1(3) . . . . ?
C25 C26 C27 C28 -2.0(7) . . . . ?
Br3 C26 C27 C28 178.6(3) . . . . ?
C26 C27 C28 C23 -0.4(6) . . . . ?
C26 C27 C28 C29 172.1(4) . . . . ?
O3 C23 C28 C27 -179.5(4) . . . . ?
C24 C23 C28 C27 2.2(6) . . . . ?
O3 C23 C28 C29 8.2(6) . . . . ?
C24 C23 C28 C29 -170.1(4) . . . . ?
C37 N5 C29 C28 166.3(4) . . . . ?
Mn2 N5 C29 C28 -7.8(6) . . . . ?
C27 C28 C29 N5 169.6(4) . . . . ?
C23 C28 C29 N5 -17.8(6) . . . . ?
Mn2 O4 C30 C35 32.4(6) . . . . ?
Mn2 O4 C30 C31 -151.8(3) . . . . ?
O4 C30 C31 C32 -173.4(4) . . . . ?
C35 C30 C31 C32 2.6(6) . . . . ?
O4 C30 C31 Cl4 3.2(5) . . . . ?
C35 C30 C31 Cl4 179.2(3) . . . . ?
C30 C31 C32 C33 0.7(7) . . . . ?
Cl4 C31 C32 C33 -175.8(4) . . . . ?
C31 C32 C33 C34 -2.5(7) . . . . ?
C31 C32 C33 Br4 175.6(3) . . . . ?
C32 C33 C34 C35 0.9(7) . . . . ?
Br4 C33 C34 C35 -177.2(3) . . . . ?
O4 C30 C35 C34 171.6(4) . . . . ?
C31 C30 C35 C34 -4.2(6) . . . . ?
O4 C30 C35 C36 -1.4(6) . . . . ?
C31 C30 C35 C36 -177.2(4) . . . . ?
C33 C34 C35 C30 2.6(7) . . . . ?
C33 C34 C35 C36 175.9(4) . . . . ?
C43 N8 C36 C35 169.7(4) . . . . ?
Mn2 N8 C36 C35 -0.1(6) . . . . ?
C30 C35 C36 N8 -13.9(7) . . . . ?
C34 C35 C36 N8 172.8(4) . . . . ?
C29 N5 C37 C38 -107.0(5) . . . . ?
Mn2 N5 C37 C38 67.4(4) . . . . ?
N5 C37 C38 C39 -71.0(5) . . . . ?
C40 N6 C39 C38 -179.7(4) . . . . ?
Mn2 N6 C39 C38 -54.8(5) . . . . ?
C37 C38 C39 N6 66.7(6) . . . . ?
C39 N6 C40 C41 174.6(4) . . . . ?
Mn2 N6 C40 C41 44.5(5) . . . . ?
C42 N7 C41 C40 168.4(4) . . . . ?
Mn2 N7 C41 C40 39.0(5) . . . . ?
N6 C40 C41 N7 -57.1(5) . . . . ?
C41 N7 C42 C44 172.0(5) . . . . ?
Mn2 N7 C42 C44 -62.3(6) . . . . ?
C36 N8 C43 C44 -99.7(5) . . . . ?
Mn2 N8 C43 C44 70.8(5) . . . . ?
N7 C42 C44 C43 64.0(6) . . . . ?
N8 C43 C44 C42 -66.0(5) . . . . ?
C57 B1 C45 C50 -18.6(6) . . . . ?
C63A B1 C45 C50 98.1(10) . . . . ?
C63 B1 C45 C50 103.8(11) . . . . ?
C51 B1 C45 C50 -137.2(5) . . . . ?
C57 B1 C45 C46 169.2(4) . . . . ?
C63A B1 C45 C46 -74.2(10) . . . . ?
C63 B1 C45 C46 -68.4(11) . . . . ?
C51 B1 C45 C46 50.6(5) . . . . ?
C50 C45 C46 C47 -1.0(7) . . . . ?
B1 C45 C46 C47 171.9(4) . . . . ?
C45 C46 C47 C48 1.2(8) . . . . ?
C46 C47 C48 C49 -0.3(8) . . . . ?
C47 C48 C49 C50 -0.5(9) . . . . ?
C48 C49 C50 C45 0.6(9) . . . . ?
C46 C45 C50 C49 0.2(8) . . . . ?
B1 C45 C50 C49 -172.4(5) . . . . ?
C45 B1 C51 C56 -93.0(5) . . . . ?
C57 B1 C51 C56 144.3(5) . . . . ?
C63A B1 C51 C56 24.0(11) . . . . ?
C63 B1 C51 C56 27.5(11) . . . . ?
C45 B1 C51 C52 84.4(5) . . . . ?
C57 B1 C51 C52 -38.3(5) . . . . ?
C63A B1 C51 C52 -158.6(10) . . . . ?
C63 B1 C51 C52 -155.1(10) . . . . ?
C56 C51 C52 C53 -0.8(7) . . . . ?
B1 C51 C52 C53 -178.4(4) . . . . ?
C51 C52 C53 C54 0.4(7) . . . . ?
C52 C53 C54 C55 -0.7(7) . . . . ?
C53 C54 C55 C56 1.4(8) . . . . ?
C52 C51 C56 C55 1.6(8) . . . . ?
B1 C51 C56 C55 179.2(5) . . . . ?
C54 C55 C56 C51 -2.0(9) . . . . ?
C45 B1 C57 C58 141.1(4) . . . . ?
C63A B1 C57 C58 26.3(8) . . . . ?
C63 B1 C57 C58 17.3(8) . . . . ?
C51 B1 C57 C58 -99.7(4) . . . . ?
C45 B1 C57 C62 -40.4(6) . . . . ?
C63A B1 C57 C62 -155.2(7) . . . . ?
C63 B1 C57 C62 -164.2(8) . . . . ?
C51 B1 C57 C62 78.7(5) . . . . ?
C62 C57 C58 C59 -1.4(6) . . . . ?
B1 C57 C58 C59 177.2(4) . . . . ?
C57 C58 C59 C60 0.8(7) . . . . ?
C58 C59 C60 C61 0.1(7) . . . . ?
C59 C60 C61 C62 -0.4(8) . . . . ?
C60 C61 C62 C57 -0.4(8) . . . . ?
C58 C57 C62 C61 1.2(7) . . . . ?
B1 C57 C62 C61 -177.4(5) . . . . ?
C45 B1 C63 C64 -35.5(15) . . . . ?
C57 B1 C63 C64 89.8(12) . . . . ?
C51 B1 C63 C64 -154.1(9) . . . . ?
C45 B1 C63 C68 152.2(10) . . . . ?
C57 B1 C63 C68 -82.5(14) . . . . ?
C51 B1 C63 C68 33.5(16) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
B1 C63 C64 C65 -173(2) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
B1 C63 C68 C67 172(2) . . . . ?
C45 B1 C63A C64A -28.6(13) . . . . ?
C57 B1 C63A C64A 92.2(11) . . . . ?
C51 B1 C63A C64A -147.6(8) . . . . ?
C45 B1 C63A C68A 157.3(9) . . . . ?
C57 B1 C63A C68A -81.9(12) . . . . ?
C51 B1 C63A C68A 38.3(15) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
B1 C63A C64A C65A -174.1(18) . . . . ?
C63A C64A C65A C66A 0.0 . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C63A 0.0 . . . . ?
C64A C63A C68A C67A 0.0 . . . . ?
B1 C63A C68A C67A 174.0(18) . . . . ?
C87 B2 C69 C70 -26.1(6) . . . . ?
C75 B2 C69 C70 -146.5(4) . . . . ?
C81 B2 C69 C70 93.7(11) . . . . ?
C81A B2 C69 C70 97.9(9) . . . . ?
C87 B2 C69 C74 157.1(5) . . . . ?
C75 B2 C69 C74 36.7(6) . . . . ?
C81 B2 C69 C74 -83.2(12) . . . . ?
C81A B2 C69 C74 -79.0(10) . . . . ?
C74 C69 C70 C71 0.2(7) . . . . ?
B2 C69 C70 C71 -176.9(4) . . . . ?
C69 C70 C71 C72 0.9(7) . . . . ?
C70 C71 C72 C73 -2.4(7) . . . . ?
C71 C72 C73 C74 2.9(8) . . . . ?
C72 C73 C74 C69 -1.9(10) . . . . ?
C70 C69 C74 C73 0.3(8) . . . . ?
B2 C69 C74 C73 177.4(5) . . . . ?
C87 B2 C75 C80 99.6(5) . . . . ?
C69 B2 C75 C80 -142.7(4) . . . . ?
C81 B2 C75 C80 -18.3(9) . . . . ?
C81A B2 C75 C80 -26.8(9) . . . . ?
C87 B2 C75 C76 -78.8(6) . . . . ?
C69 B2 C75 C76 38.9(6) . . . . ?
C81 B2 C75 C76 163.2(9) . . . . ?
C81A B2 C75 C76 154.8(8) . . . . ?
C80 C75 C76 C77 -1.1(9) . . . . ?
B2 C75 C76 C77 177.4(6) . . . . ?
C75 C76 C77 C78 1.1(11) . . . . ?
C76 C77 C78 C79 -0.4(11) . . . . ?
C77 C78 C79 C80 -0.3(9) . . . . ?
C78 C79 C80 C75 0.3(8) . . . . ?
C76 C75 C80 C79 0.4(7) . . . . ?
B2 C75 C80 C79 -178.1(4) . . . . ?
C87 B2 C81 C82 -30.4(17) . . . . ?
C75 B2 C81 C82 89.3(14) . . . . ?
C69 B2 C81 C82 -149.3(11) . . . . ?
C87 B2 C81 C86 151.7(10) . . . . ?
C75 B2 C81 C86 -88.5(13) . . . . ?
C69 B2 C81 C86 32.8(15) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
B2 C81 C82 C83 -178(2) . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C85 C86 C81 0.0 . . . . ?
C82 C81 C86 C85 0.0 . . . . ?
B2 C81 C86 C85 178(2) . . . . ?
C87 B2 C81A C82A -28.3(16) . . . . ?
C75 B2 C81A C82A 95.6(12) . . . . ?
C69 B2 C81A C82A -147.0(10) . . . . ?
C87 B2 C81A C86A 155.0(8) . . . . ?
C75 B2 C81A C86A -81.0(11) . . . . ?
C69 B2 C81A C86A 36.4(13) . . . . ?
C86A C81A C82A C83A 0.0 . . . . ?
B2 C81A C82A C83A -176.6(19) . . . . ?
C81A C82A C83A C84A 0.0 . . . . ?
C82A C83A C84A C85A 0.0 . . . . ?
C83A C84A C85A C86A 0.0 . . . . ?
C84A C85A C86A C81A 0.0 . . . . ?
C82A C81A C86A C85A 0.0 . . . . ?
B2 C81A C86A C85A 176.6(19) . . . . ?
C75 B2 C87 C88 -157.4(4) . . . . ?
C69 B2 C87 C88 83.1(5) . . . . ?
C81 B2 C87 C88 -40.4(12) . . . . ?
C81A B2 C87 C88 -35.7(11) . . . . ?
C75 B2 C87 C92 28.9(6) . . . . ?
C69 B2 C87 C92 -90.5(5) . . . . ?
C81 B2 C87 C92 145.9(11) . . . . ?
C81A B2 C87 C92 150.6(11) . . . . ?
C92 C87 C88 C89 1.3(7) . . . . ?
B2 C87 C88 C89 -172.9(5) . . . . ?
C87 C88 C89 C90 -0.2(8) . . . . ?
C88 C89 C90 C91 -0.2(8) . . . . ?
C89 C90 C91 C92 -0.7(8) . . . . ?
C88 C87 C92 C91 -2.2(7) . . . . ?
B2 C87 C92 C91 171.9(4) . . . . ?
C90 C91 C92 C87 2.0(8) . . . . ?
