#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720333.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_7720333
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         'C24 H20 B, C22 H24 Br2 Cl2 Mn N4 O2'
_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                 116.662(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8718(5)
_cell_length_b                   22.7589(6)
_cell_length_c                   14.2705(5)
_cell_measurement_reflns_used    5808
_cell_measurement_temperature    240(2)
_cell_measurement_theta_max      26.5700
_cell_measurement_theta_min      3.2150
_cell_volume                     4316.5(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      240(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2060
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0240
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19319
_diffrn_reflns_point_group_measured_fraction_full 0.651
_diffrn_reflns_point_group_measured_fraction_max 0.643
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.317
_diffrn_reflns_theta_min         2.810
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.324
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89544
_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    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Flack x determined using 1495 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.036(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1026
_refine_ls_number_reflns         11289
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0507P)²+0.7019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.287
_reflns_Friedel_fraction_full    0.302
_reflns_Friedel_fraction_max     0.287
_reflns_number_gt                7816
_reflns_number_total             11289
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           3_240
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_sg_symbol_H-M      'P c'
_cod_database_code               7720333
_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 0.871
_oxdiff_exptl_absorpt_empirical_full_max 1.219
_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 0.88458(6) 0.82243(4) 0.62036(7) 0.0365(2) Uani 1 1 d . . . . .
O1 O 1.0232(3) 0.83192(17) 0.7049(3) 0.0415(10) Uani 1 1 d . . . . .
O2 O 0.7458(3) 0.81229(16) 0.5436(3) 0.0405(9) Uani 1 1 d . . . . .
N1 N 0.8647(4) 0.9105(2) 0.5713(4) 0.0401(12) Uani 1 1 d . . . . .
N2 N 0.9152(5) 0.8113(3) 0.4819(4) 0.0541(15) Uani 1 1 d . . . . .
N3 N 0.8934(5) 0.7263(2) 0.6152(5) 0.0528(15) Uani 1 1 d . . . . .
N4 N 0.8724(4) 0.8120(2) 0.7592(4) 0.0389(11) Uani 1 1 d . . . . .
Cl1 Cl 1.22286(12) 0.87527(9) 0.74915(14) 0.0622(5) Uani 1 1 d . . . . .
Cl2 Cl 0.56119(13) 0.75606(8) 0.52087(16) 0.0678(5) Uani 1 1 d . . . . .
Br1 Br 1.21504(7) 0.98293(4) 1.09215(7) 0.0880(3) Uani 1 1 d . . . . .
Br2 Br 0.39866(8) 0.97680(5) 0.43217(12) 0.1282(6) Uani 1 1 d . . . . .
C1 C 1.0630(4) 0.8645(2) 0.7920(4) 0.0366(13) Uani 1 1 d . . . . .
C2 C 1.1577(5) 0.8895(3) 0.8226(5) 0.0462(15) Uani 1 1 d . . . . .
C3 C 1.2026(5) 0.9239(3) 0.9119(5) 0.0528(17) Uani 1 1 d . . . . .
H3A H 1.266433 0.940385 0.931061 0.063 Uiso 1 1 calc R U . . .
C4 C 1.1535(5) 0.9340(3) 0.9727(5) 0.0521(16) Uani 1 1 d . . . . .
C5 C 1.0639(5) 0.9087(3) 0.9487(5) 0.0476(15) Uani 1 1 d . . . . .
H5 H 1.032070 0.915064 0.991755 0.057 Uiso 1 1 calc R U . . .
C6 C 1.0174(4) 0.8725(2) 0.8584(5) 0.0395(13) Uani 1 1 d . . . . .
C7 C 0.9289(4) 0.8391(3) 0.8439(5) 0.0411(14) Uani 1 1 d . . . . .
H7 H 0.912133 0.837238 0.899970 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6743(4) 0.8507(3) 0.5297(4) 0.0380(13) Uani 1 1 d . . . . .
C9 C 0.5796(5) 0.8309(3) 0.5152(5) 0.0455(15) Uani 1 1 d . . . . .
C10 C 0.4995(5) 0.8680(3) 0.4892(5) 0.0548(17) Uani 1 1 d . . . . .
H10 H 0.436915 0.853477 0.480173 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5119(6) 0.9268(3) 0.4765(6) 0.065(2) Uani 1 1 d . . . . .
C12 C 0.6038(5) 0.9491(3) 0.4922(5) 0.0541(17) Uani 1 1 d . . . . .
H12 H 0.610648 0.989478 0.482805 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6860(5) 0.9120(3) 0.5218(4) 0.0413(14) Uani 1 1 d . . . . .
C14 C 0.7802(5) 0.9371(3) 0.5339(4) 0.0424(14) Uani 1 1 d . . . . .
H14 H 0.778900 0.976261 0.512308 0.051 Uiso 1 1 calc R U . . .
C15 C 0.9465(5) 0.9405(3) 0.5591(5) 0.0530(17) Uani 1 1 d . . . . .
H15A H 1.010466 0.934121 0.621630 0.064 Uiso 1 1 calc R U . . .
H15B H 0.933467 0.982893 0.551124 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9533(6) 0.9167(3) 0.4635(6) 0.066(2) Uani 1 1 d . . . . .
H16A H 1.000921 0.941067 0.450566 0.079 Uiso 1 1 calc R U . . .
H16B H 0.887254 0.921085 0.402917 0.079 Uiso 1 1 calc R U . . .
C17 C 0.9855(6) 0.8533(4) 0.4697(6) 0.067(2) Uani 1 1 d . . . . .
H17A H 0.991316 0.843387 0.405734 0.081 Uiso 1 1 calc R U . . .
H17B H 1.052250 0.848672 0.529143 0.081 Uiso 1 1 calc R U . . .
C18 C 0.9471(6) 0.7496(3) 0.4815(6) 0.066(2) Uani 1 1 d . . . . .
H18A H 1.018177 0.745018 0.531623 0.079 Uiso 1 1 calc R U . . .
H18B H 0.939305 0.739186 0.411633 0.079 Uiso 1 1 calc R U . . .
C19 C 0.8843(6) 0.7101(3) 0.5109(5) 0.065(2) Uani 1 1 d . . . . .
H19A H 0.813811 0.713127 0.458418 0.078 Uiso 1 1 calc R U . . .
H19B H 0.906016 0.669345 0.512285 0.078 Uiso 1 1 calc R U . . .
C20 C 0.8233(6) 0.6927(3) 0.6420(6) 0.0608(19) Uani 1 1 d . . . . .
H20A H 0.836701 0.650645 0.639983 0.073 Uiso 1 1 calc R U . . .
H20B H 0.754361 0.700224 0.588699 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8310(6) 0.7074(3) 0.7485(6) 0.0599(19) Uani 1 1 d . . . . .
H21A H 0.900749 0.701053 0.800859 0.072 Uiso 1 1 calc R U . . .
H21B H 0.789070 0.679454 0.763671 0.072 Uiso 1 1 calc R U . . .
C22 C 0.8006(5) 0.7689(3) 0.7636(5) 0.0507(16) Uani 1 1 d . . . . .
H22A H 0.732864 0.777595 0.708545 0.061 Uiso 1 1 calc R U . . .
H22B H 0.799390 0.771615 0.831545 0.061 Uiso 1 1 calc R U . . .
Mn2 Mn 0.37990(6) 0.32126(4) 0.62167(7) 0.0371(2) Uani 1 1 d . . . . .
O3 O 0.5183(3) 0.32918(17) 0.7050(3) 0.0412(10) Uani 1 1 d . . . . .
O4 O 0.2404(3) 0.31381(17) 0.5435(3) 0.0409(9) Uani 1 1 d . . . . .
N5 N 0.3667(3) 0.3172(2) 0.7601(4) 0.0390(11) Uani 1 1 d . . . . .
N6 N 0.3803(5) 0.2238(2) 0.6252(5) 0.0616(17) Uani 1 1 d . . . . .
N7 N 0.4099(5) 0.3008(3) 0.4856(5) 0.0626(17) Uani 1 1 d . . . . .
N8 N 0.3661(4) 0.4074(2) 0.5612(4) 0.0443(12) Uani 1 1 d . . . . .
Cl3 Cl 0.72017(12) 0.36859(9) 0.74415(13) 0.0611(5) Uani 1 1 d . . . . .
Cl4 Cl 0.05072(13) 0.26563(9) 0.52161(15) 0.0719(6) Uani 1 1 d . . . . .
Br3 Br 0.72652(8) 0.48066(4) 1.08948(7) 0.0936(4) Uani 1 1 d . . . . .
Br4 Br -0.09543(8) 0.48922(5) 0.40783(12) 0.1282(6) Uani 1 1 d . . . . .
C23 C 0.5618(4) 0.3619(2) 0.7909(4) 0.0386(13) Uani 1 1 d . . . . .
C24 C 0.6597(5) 0.3845(3) 0.8213(5) 0.0450(15) Uani 1 1 d . . . . .
C25 C 0.7074(5) 0.4191(3) 0.9092(5) 0.0526(17) Uani 1 1 d . . . . .
H25 H 0.771864 0.434180 0.927120 0.063 Uiso 1 1 calc R U . . .
C26 C 0.6601(6) 0.4315(3) 0.9710(5) 0.0563(18) Uani 1 1 d . . . . .
C27 C 0.5677(5) 0.4090(3) 0.9478(5) 0.0495(16) Uani 1 1 d . . . . .
H27 H 0.537149 0.417139 0.991442 0.059 Uiso 1 1 calc R U . . .
C28 C 0.5177(5) 0.3734(2) 0.8581(4) 0.0390(13) Uani 1 1 d . . . . .
C29 C 0.4262(5) 0.3438(3) 0.8443(5) 0.0419(14) Uani 1 1 d . . . . .
H29 H 0.409606 0.344056 0.900565 0.050 Uiso 1 1 calc R U . . .
C30 C 0.1717(4) 0.3551(3) 0.5247(4) 0.0386(13) Uani 1 1 d . . . . .
C31 C 0.0752(5) 0.3397(3) 0.5083(5) 0.0483(16) Uani 1 1 d . . . . .
C32 C -0.0032(5) 0.3780(4) 0.4776(5) 0.059(2) Uani 1 1 d . . . . .
H32 H -0.066834 0.365527 0.468452 0.071 Uiso 1 1 calc R U . . .
C33 C 0.0140(5) 0.4366(4) 0.4599(6) 0.066(2) Uani 1 1 d . . . . .
C34 C 0.1072(5) 0.4548(3) 0.4764(5) 0.0552(18) Uani 1 1 d . . . . .
H34 H 0.117683 0.494239 0.464644 0.066 Uiso 1 1 calc R U . . .
C35 C 0.1875(5) 0.4149(3) 0.5107(4) 0.0433(15) Uani 1 1 d . . . . .
C36 C 0.2848(5) 0.4360(3) 0.5220(5) 0.0492(16) Uani 1 1 d . . . . .
H36 H 0.286942 0.474167 0.497865 0.059 Uiso 1 1 calc R U . . .
C37 C 0.2912(5) 0.2779(3) 0.7669(5) 0.0594(19) Uani 1 1 d . . . . .
H37A H 0.224806 0.286412 0.709292 0.071 Uiso 1 1 calc R U . . .
H37B H 0.288115 0.284654 0.833152 0.071 Uiso 1 1 calc R U . . .
C38 C 0.3184(6) 0.2144(3) 0.7607(6) 0.073(2) Uani 1 1 d . . . . .
H38A H 0.388169 0.208006 0.813183 0.088 Uiso 1 1 calc R U . . .
H38B H 0.275522 0.189323 0.779677 0.088 Uiso 1 1 calc R U . . .
C39 C 0.3082(6) 0.1947(3) 0.6553(6) 0.073(2) Uani 1 1 d . . . . .
H39A H 0.318512 0.152115 0.656913 0.088 Uiso 1 1 calc R U . . .
H39B H 0.239645 0.202959 0.601692 0.088 Uiso 1 1 calc R U . . .
C40 C 0.3685(6) 0.2034(3) 0.5216(7) 0.083(3) Uani 1 1 d . . . . .
H40A H 0.298254 0.208148 0.469242 0.099 Uiso 1 1 calc R U . . .
H40B H 0.385726 0.161666 0.525524 0.099 Uiso 1 1 calc R U . . .
C41 C 0.4350(6) 0.2379(4) 0.4895(6) 0.079(3) Uani 1 1 d . . . . .
H41A H 0.505522 0.231625 0.539817 0.095 Uiso 1 1 calc R U . . .
H41B H 0.425797 0.224804 0.420354 0.095 Uiso 1 1 calc R U . . .
C42 C 0.4862(6) 0.3379(5) 0.4729(7) 0.090(3) Uani 1 1 d . . . . .
H42A H 0.494289 0.323913 0.412237 0.108 Uiso 1 1 calc R U . . .
H42B H 0.551055 0.333450 0.535131 0.108 Uiso 1 1 calc R U . . .
C43 C 0.4511(5) 0.4319(3) 0.5482(6) 0.062(2) Uani 1 1 d . . . . .
H43A H 0.513583 0.426028 0.612591 0.075 Uiso 1 1 calc R U . . .
H43B H 0.441280 0.474200 0.534684 0.075 Uiso 1 1 calc R U . . .
C44 C 0.4585(7) 0.4020(5) 0.4580(6) 0.090(3) Uani 1 1 d . . . . .
H44A H 0.393635 0.406001 0.395687 0.108 Uiso 1 1 calc R U . . .
H44B H 0.508757 0.422876 0.443801 0.108 Uiso 1 1 calc R U . . .
B1 B 0.7555(4) 0.15394(18) 0.5711(3) 0.0474(18) Uani 1 1 d D . . . .
C45 C 0.8685(6) 0.1229(7) 0.6391(13) 0.054(2) Uani 0.671(8) 1 d DG U P A 1
C46 C 0.8732(5) 0.0704(7) 0.6908(15) 0.057(2) Uani 0.671(8) 1 d G U P A 1
H46 H 0.814656 0.054597 0.690363 0.069 Uiso 0.671(8) 1 calc R U P A 1
C47 C 0.9646(7) 0.0413(5) 0.7431(12) 0.066(3) Uani 0.671(8) 1 d G U P A 1
H47 H 0.967743 0.005747 0.778113 0.079 Uiso 0.671(8) 1 calc R U P A 1
C48 C 1.0512(5) 0.0646(4) 0.7438(10) 0.072(3) Uani 0.671(8) 1 d G U P A 1
H48 H 1.112930 0.044931 0.779152 0.086 Uiso 0.671(8) 1 calc R U P A 1
C49 C 1.0465(7) 0.1172(4) 0.6920(10) 0.078(3) Uani 0.671(8) 1 d G U P A 1
H49 H 1.105030 0.132966 0.692441 0.094 Uiso 0.671(8) 1 calc R U P A 1
C50 C 0.9551(9) 0.1463(4) 0.6397(9) 0.065(3) Uani 0.671(8) 1 d G U P A 1
H50 H 0.951944 0.181818 0.604690 0.078 Uiso 0.671(8) 1 calc R U P A 1
C45A C 0.8719(11) 0.1311(15) 0.647(3) 0.054(2) Uani 0.329(8) 1 d DG . P A 2
C46A C 0.8908(10) 0.0765(15) 0.695(3) 0.057(2) Uani 0.329(8) 1 d G . P A 2
H46A H 0.837453 0.054222 0.695360 0.069 Uiso 0.329(8) 1 calc R U P A 2
C47A C 0.9884(14) 0.0547(10) 0.744(2) 0.066(3) Uani 0.329(8) 1 d G . P A 2
H47A H 1.001155 0.017725 0.777037 0.079 Uiso 0.329(8) 1 calc R U P A 2
C48A C 1.0672(9) 0.0876(9) 0.744(2) 0.072(3) Uani 0.329(8) 1 d G . P A 2
H48A H 1.133287 0.072847 0.777291 0.086 Uiso 0.329(8) 1 calc R U P A 2
C49A C 1.0484(15) 0.1422(9) 0.696(2) 0.078(3) Uani 0.329(8) 1 d G . P A 2
H49A H 1.101718 0.164467 0.695867 0.094 Uiso 0.329(8) 1 calc R U P A 2
C50A C 0.9508(19) 0.1640(10) 0.647(2) 0.065(3) Uani 0.329(8) 1 d G . P A 2
H50A H 0.938017 0.200964 0.614189 0.078 Uiso 0.329(8) 1 calc R U P A 2
C51 C 0.6938(5) 0.1497(3) 0.6436(5) 0.0492(16) Uani 1 1 d D . . . .
C52 C 0.6952(5) 0.1949(3) 0.7114(5) 0.0501(16) Uani 1 1 d . . . . .
H52 H 0.733455 0.228625 0.716018 0.060 Uiso 1 1 calc R U . . .
C53 C 0.6442(5) 0.1928(3) 0.7714(5) 0.0579(18) Uani 1 1 d . . . . .
H53 H 0.647415 0.224900 0.814301 0.069 Uiso 1 1 calc R U . . .
C54 C 0.5886(6) 0.1441(4) 0.7690(6) 0.062(2) Uani 1 1 d . . . . .
H54 H 0.554159 0.142208 0.810330 0.074 Uiso 1 1 calc R U . . .
C55 C 0.5846(8) 0.0994(4) 0.7065(8) 0.088(3) Uani 1 1 d . . . . .
H55 H 0.546941 0.065789 0.704249 0.105 Uiso 1 1 calc R U . . .
C56 C 0.6352(7) 0.1016(3) 0.6446(7) 0.073(2) Uani 1 1 d . . . . .
H56 H 0.629784 0.069325 0.601350 0.087 Uiso 1 1 calc R U . . .
C57 C 0.7585(14) 0.2245(3) 0.5385(14) 0.053(2) Uani 0.671(8) 1 d DG U P A 1
C58 C 0.6873(13) 0.2429(4) 0.4402(12) 0.054(2) Uani 0.671(8) 1 d G U P A 1
H58 H 0.642426 0.215665 0.392805 0.064 Uiso 0.671(8) 1 calc R U P A 1
C59 C 0.6824(10) 0.3018(4) 0.4121(8) 0.059(3) Uani 0.671(8) 1 d G U P A 1
H59 H 0.634274 0.314262 0.345695 0.071 Uiso 0.671(8) 1 calc R U P A 1
C60 C 0.7488(10) 0.3421(2) 0.4823(9) 0.071(3) Uani 0.671(8) 1 d G U P A 1
H60 H 0.745519 0.381870 0.463279 0.085 Uiso 0.671(8) 1 calc R U P A 1
C61 C 0.8200(10) 0.3236(4) 0.5805(9) 0.072(3) Uani 0.671(8) 1 d G U P A 1
H61 H 0.864918 0.350882 0.627974 0.087 Uiso 0.671(8) 1 calc R U P A 1
C62 C 0.8249(12) 0.2648(5) 0.6086(10) 0.070(3) Uani 0.671(8) 1 d G U P A 1
H62 H 0.873071 0.252285 0.675087 0.085 Uiso 0.671(8) 1 calc R U P A 1
C57A C 0.743(3) 0.2224(7) 0.525(3) 0.053(2) Uani 0.329(8) 1 d DG . P A 2
C58A C 0.673(3) 0.2358(8) 0.423(3) 0.054(2) Uani 0.329(8) 1 d G . P A 2
H58A H 0.631967 0.206054 0.378954 0.064 Uiso 0.329(8) 1 calc R U P A 2
C59A C 0.663(2) 0.2933(9) 0.3869(18) 0.059(3) Uani 0.329(8) 1 d G . P A 2
H59A H 0.615866 0.302359 0.318102 0.071 Uiso 0.329(8) 1 calc R U P A 2
C60A C 0.724(2) 0.3373(5) 0.452(2) 0.071(3) Uani 0.329(8) 1 d G . P A 2
H60A H 0.717383 0.376123 0.427865 0.085 Uiso 0.329(8) 1 calc R U P A 2
C61A C 0.794(2) 0.3238(9) 0.554(2) 0.072(3) Uani 0.329(8) 1 d G . P A 2
H61A H 0.835002 0.353582 0.598481 0.087 Uiso 0.329(8) 1 calc R U P A 2
C62A C 0.804(3) 0.2664(12) 0.591(2) 0.070(3) Uani 0.329(8) 1 d G . P A 2
H62A H 0.851104 0.257277 0.659335 0.085 Uiso 0.329(8) 1 calc R U P A 2
C63 C 0.6926(7) 0.1137(6) 0.4623(7) 0.044(2) Uani 0.671(8) 1 d DG U P A 1
C64 C 0.7497(5) 0.0904(5) 0.4162(7) 0.051(3) Uani 0.671(8) 1 d G U P A 1
H64 H 0.820092 0.094135 0.449888 0.061 Uiso 0.671(8) 1 calc R U P A 1
C65 C 0.7025(7) 0.0617(5) 0.3203(7) 0.068(3) Uani 0.671(8) 1 d G U P A 1
H65 H 0.741078 0.045922 0.289122 0.082 Uiso 0.671(8) 1 calc R U P A 1
C66 C 0.5984(7) 0.0562(5) 0.2705(6) 0.079(4) Uani 0.671(8) 1 d G U P A 1
H66 H 0.566488 0.036705 0.205591 0.095 Uiso 0.671(8) 1 calc R U P A 1
C67 C 0.5413(5) 0.0794(6) 0.3165(8) 0.080(4) Uani 0.671(8) 1 d G U P A 1
H67 H 0.470912 0.075702 0.282827 0.096 Uiso 0.671(8) 1 calc R U P A 1
C68 C 0.5885(7) 0.1082(6) 0.4124(8) 0.067(3) Uani 0.671(8) 1 d G U P A 1
H68 H 0.549926 0.123916 0.443594 0.081 Uiso 0.671(8) 1 calc R U P A 1
C63A C 0.7176(17) 0.1117(13) 0.4657(16) 0.044(2) Uani 0.329(8) 1 d DG . P A 2
C64A C 0.7840(12) 0.0863(12) 0.4333(15) 0.051(3) Uani 0.329(8) 1 d G . P A 2
H64A H 0.853698 0.088711 0.476211 0.061 Uiso 0.329(8) 1 calc R U P A 2
C65A C 0.7472(14) 0.0572(11) 0.3376(15) 0.068(3) Uani 0.329(8) 1 d G . P A 2
H65A H 0.792146 0.040040 0.315720 0.082 Uiso 0.329(8) 1 calc R U P A 2
C66A C 0.6441(15) 0.0536(12) 0.2742(11) 0.079(4) Uani 0.329(8) 1 d G . P A 2
H66A H 0.619283 0.033953 0.209472 0.095 Uiso 0.329(8) 1 calc R U P A 2
C67A C 0.5777(12) 0.0790(13) 0.3066(16) 0.080(4) Uani 0.329(8) 1 d G . P A 2
H67A H 0.507971 0.076537 0.263715 0.096 Uiso 0.329(8) 1 calc R U P A 2
C68A C 0.6144(16) 0.1080(13) 0.4023(19) 0.067(3) Uani 0.329(8) 1 d G . P A 2
H68A H 0.569522 0.125208 0.424207 0.081 Uiso 0.329(8) 1 calc R U P A 2
B2 B 0.2654(4) 0.65000(18) 0.5799(3) 0.0486(19) Uani 1 1 d D . . . .
C69 C 0.1968(5) 0.6459(3) 0.6454(5) 0.0496(16) Uani 1 1 d D . . . .
C70 C 0.1952(5) 0.6880(3) 0.7155(4) 0.0458(15) Uani 1 1 d . . . . .
H70 H 0.234830 0.721888 0.725924 0.055 Uiso 1 1 calc R U . . .
C71 C 0.1395(5) 0.6835(3) 0.7705(5) 0.0555(18) Uani 1 1 d . . . . .
H71 H 0.140532 0.714167 0.815041 0.067 Uiso 1 1 calc R U . . .
C72 C 0.0827(6) 0.6344(4) 0.7605(5) 0.061(2) Uani 1 1 d . . . . .
H72 H 0.046862 0.630155 0.800151 0.074 Uiso 1 1 calc R U . . .
C73 C 0.0792(7) 0.5919(3) 0.6919(7) 0.081(3) Uani 1 1 d . . . . .
H73 H 0.038876 0.558493 0.682478 0.097 Uiso 1 1 calc R U . . .
C74 C 0.1346(7) 0.5972(3) 0.6358(7) 0.076(2) Uani 1 1 d . . . . .
H74 H 0.130317 0.566959 0.589175 0.091 Uiso 1 1 calc R U . . .
C75 C 0.1982(8) 0.6180(7) 0.4632(6) 0.046(3) Uani 0.671(8) 1 d DG U P A 1
C76 C 0.0940(8) 0.6233(5) 0.4125(8) 0.077(4) Uani 0.671(8) 1 d G U P A 1
H76 H 0.060277 0.642403 0.445921 0.092 Uiso 0.671(8) 1 calc R U P A 1
C77 C 0.0398(6) 0.6004(6) 0.3123(7) 0.096(5) Uani 0.671(8) 1 d G U P A 1
H77 H -0.030646 0.603968 0.277982 0.115 Uiso 0.671(8) 1 calc R U P A 1
C78 C 0.0897(7) 0.5721(6) 0.2629(5) 0.081(4) Uani 0.671(8) 1 d G U P A 1
H78 H 0.053042 0.556634 0.195113 0.097 Uiso 0.671(8) 1 calc R U P A 1
C79 C 0.1939(7) 0.5668(6) 0.3136(8) 0.065(3) Uani 0.671(8) 1 d G U P A 1
H79 H 0.227653 0.547737 0.280182 0.078 Uiso 0.671(8) 1 calc R U P A 1
C80 C 0.2481(6) 0.5898(8) 0.4138(8) 0.050(2) Uani 0.671(8) 1 d G U P A 1
H80 H 0.318578 0.586173 0.448121 0.060 Uiso 0.671(8) 1 calc R U P A 1
C75A C 0.215(2) 0.6217(15) 0.4604(13) 0.046(3) Uani 0.329(8) 1 d DG . P A 2
C76A C 0.1145(19) 0.6329(12) 0.3947(17) 0.077(4) Uani 0.329(8) 1 d G . P A 2
H76A H 0.076701 0.656172 0.418516 0.092 Uiso 0.329(8) 1 calc R U P A 2
C77A C 0.0696(14) 0.6097(12) 0.2939(14) 0.096(5) Uani 0.329(8) 1 d G . P A 2
H77A H 0.001376 0.617258 0.249555 0.115 Uiso 0.329(8) 1 calc R U P A 2
C78A C 0.1255(17) 0.5753(13) 0.2588(10) 0.081(4) Uani 0.329(8) 1 d G . P A 2
H78A H 0.095146 0.559551 0.190635 0.097 Uiso 0.329(8) 1 calc R U P A 2
C79A C 0.2264(17) 0.5640(14) 0.3244(17) 0.065(3) Uani 0.329(8) 1 d G . P A 2
H79A H 0.264242 0.540758 0.300675 0.078 Uiso 0.329(8) 1 calc R U P A 2
C80A C 0.2713(14) 0.5873(16) 0.4252(16) 0.050(2) Uani 0.329(8) 1 d G . P A 2
H80A H 0.339569 0.579671 0.469637 0.060 Uiso 0.329(8) 1 calc R U P A 2
C81 C 0.3753(6) 0.6145(6) 0.6436(13) 0.051(2) Uani 0.671(8) 1 d DG U P A 1
C82 C 0.4600(8) 0.6351(5) 0.6363(11) 0.057(2) Uani 0.671(8) 1 d G U P A 1
H82 H 0.456525 0.670178 0.600065 0.069 Uiso 0.671(8) 1 calc R U P A 1
C83 C 0.5497(6) 0.6039(4) 0.6828(9) 0.068(3) Uani 0.671(8) 1 d G U P A 1
H83 H 0.606973 0.617831 0.677918 0.082 Uiso 0.671(8) 1 calc R U P A 1
C84 C 0.5548(5) 0.5520(4) 0.7364(8) 0.069(3) Uani 0.671(8) 1 d G U P A 1
H84 H 0.615510 0.530927 0.767851 0.083 Uiso 0.671(8) 1 calc R U P A 1
C85 C 0.4702(7) 0.5314(4) 0.7436(8) 0.065(3) Uani 0.671(8) 1 d G U P A 1
H85 H 0.473600 0.496369 0.779932 0.078 Uiso 0.671(8) 1 calc R U P A 1
C86 C 0.3804(5) 0.5627(6) 0.6972(11) 0.059(2) Uani 0.671(8) 1 d G U P A 1
H86 H 0.323151 0.548715 0.702079 0.071 Uiso 0.671(8) 1 calc R U P A 1
C81A C 0.3661(14) 0.6092(12) 0.645(3) 0.051(2) Uani 0.329(8) 1 d DG . P A 2
C82A C 0.4613(17) 0.6230(9) 0.655(2) 0.057(2) Uani 0.329(8) 1 d G . P A 2
H82A H 0.471516 0.658113 0.626679 0.069 Uiso 0.329(8) 1 calc R U P A 2
C83A C 0.5413(11) 0.5849(9) 0.7082(19) 0.068(3) Uani 0.329(8) 1 d G . P A 2
H83A H 0.605671 0.594255 0.715407 0.082 Uiso 0.329(8) 1 calc R U P A 2
C84A C 0.5261(10) 0.5330(7) 0.7504(17) 0.069(3) Uani 0.329(8) 1 d G . P A 2
H84A H 0.580271 0.507219 0.786179 0.083 Uiso 0.329(8) 1 calc R U P A 2
C85A C 0.4310(13) 0.5192(9) 0.7397(18) 0.065(3) Uani 0.329(8) 1 d G . P A 2
H85A H 0.420715 0.484040 0.768225 0.078 Uiso 0.329(8) 1 calc R U P A 2
C86A C 0.3509(10) 0.5572(13) 0.687(2) 0.059(2) Uani 0.329(8) 1 d G . P A 2
H86A H 0.286558 0.547899 0.679498 0.071 Uiso 0.329(8) 1 calc R U P A 2
C87 C 0.2943(6) 0.72105(18) 0.5798(6) 0.039(2) Uani 0.671(8) 1 d DG U P A 1
C88 C 0.3719(6) 0.7476(2) 0.6658(5) 0.054(2) Uani 0.671(8) 1 d G U P A 1
H88 H 0.415034 0.724698 0.723272 0.065 Uiso 0.671(8) 1 calc R U P A 1
C89 C 0.3858(5) 0.8080(2) 0.6668(6) 0.059(3) Uani 0.671(8) 1 d G U P A 1
H89 H 0.438246 0.826012 0.724974 0.071 Uiso 0.671(8) 1 calc R U P A 1
C90 C 0.3220(6) 0.84193(17) 0.5818(7) 0.052(3) Uani 0.671(8) 1 d G U P A 1
H90 H 0.331402 0.882800 0.582521 0.062 Uiso 0.671(8) 1 calc R U P A 1
C91 C 0.2445(6) 0.8154(2) 0.4958(6) 0.062(3) Uani 0.671(8) 1 d G U P A 1
H91 H 0.201346 0.838276 0.438367 0.074 Uiso 0.671(8) 1 calc R U P A 1
C92 C 0.2306(5) 0.7549(3) 0.4948(5) 0.047(2) Uani 0.671(8) 1 d G U P A 1
H92 H 0.178132 0.736962 0.436664 0.057 Uiso 0.671(8) 1 calc R U P A 1
C87A C 0.2641(13) 0.7197(3) 0.5471(12) 0.039(2) Uani 0.329(8) 1 d DG . P A 2
C88A C 0.3383(12) 0.7534(5) 0.6246(11) 0.054(2) Uani 0.329(8) 1 d G . P A 2
H88A H 0.385925 0.735378 0.686160 0.065 Uiso 0.329(8) 1 calc R U P A 2
C89A C 0.3419(12) 0.8137(5) 0.6110(11) 0.050(2) Uani 0.329(8) 1 d G . P A 2
H89A H 0.392080 0.836425 0.663444 0.060 Uiso 0.329(8) 1 calc R U P A 2
C90A C 0.2714(13) 0.8403(3) 0.5200(13) 0.052(3) Uani 0.329(8) 1 d G . P A 2
H90A H 0.273920 0.881044 0.510799 0.062 Uiso 0.329(8) 1 calc R U P A 2
C91A C 0.1973(12) 0.8066(5) 0.4425(11) 0.062(3) Uani 0.329(8) 1 d G . P A 2
H91A H 0.149604 0.824615 0.380869 0.074 Uiso 0.329(8) 1 calc R U P A 2
C92A C 0.1936(11) 0.7463(5) 0.4560(11) 0.047(2) Uani 0.329(8) 1 d G . P A 2
H92A H 0.143448 0.723567 0.403582 0.057 Uiso 0.329(8) 1 calc R U P A 2
H6 H 0.444(6) 0.212(3) 0.676(6) 0.07(2) Uiso 1 1 d . . . . .
H2 H 0.859(4) 0.812(2) 0.427(4) 0.023(14) Uiso 1 1 d . . . . .
H7A H 0.348(4) 0.305(2) 0.435(4) 0.020(13) Uiso 1 1 d . . . . .
H3 H 0.953(5) 0.718(3) 0.659(5) 0.05(2) 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 176.60(18) . . ?
O2 Mn1 N4 89.97(18) . . ?
O1 Mn1 N4 86.62(18) . . ?
O2 Mn1 N1 88.24(18) . . ?
O1 Mn1 N1 93.09(19) . . ?
N4 Mn1 N1 111.49(19) . . ?
O2 Mn1 N3 85.7(2) . . ?
O1 Mn1 N3 94.1(2) . . ?
N4 Mn1 N3 87.2(2) . . ?
N1 Mn1 N3 160.4(2) . . ?
O2 Mn1 N2 94.4(2) . . ?
O1 Mn1 N2 88.9(2) . . ?
N4 Mn1 N2 165.6(2) . . ?
N1 Mn1 N2 82.4(2) . . ?
N3 Mn1 N2 79.5(2) . . ?
C1 O1 Mn1 124.2(3) . . ?
C8 O2 Mn1 127.6(4) . . ?
C14 N1 C15 116.2(5) . . ?
C14 N1 Mn1 123.8(4) . . ?
C15 N1 Mn1 118.8(4) . . ?
C17 N2 C18 111.5(6) . . ?
C17 N2 Mn1 117.8(4) . . ?
C18 N2 Mn1 107.6(4) . . ?
C17 N2 H2 109(4) . . ?
C18 N2 H2 102(4) . . ?
Mn1 N2 H2 108(4) . . ?
C20 N3 C19 112.1(6) . . ?
C20 N3 Mn1 116.6(4) . . ?
C19 N3 Mn1 107.6(4) . . ?
C20 N3 H3 109(5) . . ?
C19 N3 H3 106(5) . . ?
Mn1 N3 H3 105(5) . . ?
C7 N4 C22 117.5(5) . . ?
C7 N4 Mn1 122.9(4) . . ?
C22 N4 Mn1 119.4(4) . . ?
O1 C1 C2 118.7(5) . . ?
O1 C1 C6 123.7(5) . . ?
C2 C1 C6 117.5(5) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 Cl1 119.2(5) . . ?
C1 C2 Cl1 119.4(5) . . ?
C4 C3 C2 120.0(6) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.7(6) . . ?
C5 C4 Br1 120.2(5) . . ?
C3 C4 Br1 119.1(5) . . ?
C4 C5 C6 120.1(6) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 C7 121.1(5) . . ?
C5 C6 C7 118.4(5) . . ?
N4 C7 C6 123.8(5) . . ?
N4 C7 H7 118.1 . . ?
C6 C7 H7 118.1 . . ?
O2 C8 C9 119.9(5) . . ?
O2 C8 C13 122.9(5) . . ?
C9 C8 C13 117.0(5) . . ?
C10 C9 C8 122.5(6) . . ?
C10 C9 Cl2 118.8(5) . . ?
C8 C9 Cl2 118.5(5) . . ?
C9 C10 C11 118.9(6) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C10 C11 C12 121.3(6) . . ?
C10 C11 Br2 118.6(6) . . ?
C12 C11 Br2 120.1(6) . . ?
C11 C12 C13 119.9(6) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C8 120.1(6) . . ?
C12 C13 C14 118.0(6) . . ?
C8 C13 C14 121.7(5) . . ?
N1 C14 C13 125.5(5) . . ?
N1 C14 H14 117.2 . . ?
C13 C14 H14 117.2 . . ?
N1 C15 C16 109.5(5) . . ?
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 . . ?
C15 C16 C17 116.0(6) . . ?
C15 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
N2 C17 C16 113.6(6) . . ?
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 109.2(6) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.3 . . ?
N3 C19 C18 110.4(6) . . ?
N3 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
N3 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N3 C20 C21 113.8(6) . . ?
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 117.1(6) . . ?
C20 C21 H21A 108.0 . . ?
C22 C21 H21A 108.0 . . ?
C20 C21 H21B 108.0 . . ?
C22 C21 H21B 108.0 . . ?
H21A C21 H21B 107.3 . . ?
N4 C22 C21 110.0(5) . . ?
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 177.46(19) . . ?
O3 Mn2 N5 86.89(18) . . ?
O4 Mn2 N5 90.61(18) . . ?
O3 Mn2 N8 92.74(18) . . ?
O4 Mn2 N8 87.83(18) . . ?
N5 Mn2 N8 113.4(2) . . ?
O3 Mn2 N6 95.2(2) . . ?
O4 Mn2 N6 85.1(2) . . ?
N5 Mn2 N6 86.2(2) . . ?
N8 Mn2 N6 159.2(2) . . ?
O3 Mn2 N7 88.9(2) . . ?
O4 Mn2 N7 93.6(2) . . ?
N5 Mn2 N7 164.4(2) . . ?
N8 Mn2 N7 81.9(2) . . ?
N6 Mn2 N7 79.1(3) . . ?
C23 O3 Mn2 125.6(4) . . ?
C30 O4 Mn2 127.3(4) . . ?
C29 N5 C37 116.8(5) . . ?
C29 N5 Mn2 123.6(4) . . ?
C37 N5 Mn2 119.4(4) . . ?
C39 N6 C40 111.9(6) . . ?
C39 N6 Mn2 117.4(5) . . ?
C40 N6 Mn2 107.0(5) . . ?
C39 N6 H6 104(4) . . ?
C40 N6 H6 108(4) . . ?
Mn2 N6 H6 108(4) . . ?
C41 N7 C42 111.2(7) . . ?
C41 N7 Mn2 108.4(5) . . ?
C42 N7 Mn2 116.7(4) . . ?
C41 N7 H7A 107(3) . . ?
C42 N7 H7A 114(3) . . ?
Mn2 N7 H7A 99(3) . . ?
C36 N8 C43 117.1(5) . . ?
C36 N8 Mn2 123.9(4) . . ?
C43 N8 Mn2 118.2(4) . . ?
O3 C23 C28 123.4(5) . . ?
O3 C23 C24 119.5(5) . . ?
C28 C23 C24 117.0(5) . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 Cl3 119.6(5) . . ?
C23 C24 Cl3 118.9(5) . . ?
C24 C25 C26 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.9(6) . . ?
C27 C26 Br3 120.4(5) . . ?
C25 C26 Br3 118.7(5) . . ?
C26 C27 C28 120.1(6) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 H27 120.0 . . ?
C23 C28 C27 120.4(6) . . ?
C23 C28 C29 121.1(5) . . ?
C27 C28 C29 118.1(6) . . ?
N5 C29 C28 123.9(5) . . ?
N5 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
O4 C30 C31 120.0(5) . . ?
O4 C30 C35 123.4(5) . . ?
C31 C30 C35 116.4(6) . . ?
C32 C31 C30 124.2(6) . . ?
C32 C31 Cl4 117.5(5) . . ?
C30 C31 Cl4 118.2(5) . . ?
C31 C32 C33 118.0(7) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 120.7(7) . . ?
C34 C33 Br4 120.5(7) . . ?
C32 C33 Br4 118.8(6) . . ?
C33 C34 C35 120.4(7) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 120.2(6) . . ?
C34 C35 C36 118.2(6) . . ?
C30 C35 C36 121.4(6) . . ?
N8 C36 C35 125.7(6) . . ?
N8 C36 H36 117.2 . . ?
C35 C36 H36 117.2 . . ?
N5 C37 C38 110.2(6) . . ?
N5 C37 H37A 109.6 . . ?
C38 C37 H37A 109.6 . . ?
N5 C37 H37B 109.6 . . ?
C38 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 115.5(6) . . ?
C39 C38 H38A 108.4 . . ?
C37 C38 H38A 108.4 . . ?
C39 C38 H38B 108.4 . . ?
C37 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
N6 C39 C38 113.3(6) . . ?
N6 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
N6 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
N6 C40 C41 110.2(6) . . ?
N6 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N6 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
N7 C41 C40 109.4(6) . . ?
N7 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
N7 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.2 . . ?
N7 C42 C44 113.1(7) . . ?
N7 C42 H42A 109.0 . . ?
C44 C42 H42A 109.0 . . ?
N7 C42 H42B 109.0 . . ?
C44 C42 H42B 109.0 . . ?
H42A C42 H42B 107.8 . . ?
N8 C43 C44 109.6(6) . . ?
N8 C43 H43A 109.8 . . ?
C44 C43 H43A 109.8 . . ?
N8 C43 H43B 109.8 . . ?
C44 C43 H43B 109.8 . . ?
H43A C43 H43B 108.2 . . ?
C42 C44 C43 116.0(6) . . ?
C42 C44 H44A 108.3 . . ?
C43 C44 H44A 108.3 . . ?
C42 C44 H44B 108.3 . . ?
C43 C44 H44B 108.3 . . ?
H44A C44 H44B 107.4 . . ?
C63A B1 C45A 103.9(17) . . ?
C63A B1 C51 118.2(11) . . ?
C45A B1 C51 106.4(14) . . ?
C63A B1 C57A 104.6(19) . . ?
C45A B1 C57A 116.6(19) . . ?
C51 B1 C57A 107.7(19) . . ?
C51 B1 C45 107.8(7) . . ?
C51 B1 C57 108.6(9) . . ?
C45 B1 C57 114.8(9) . . ?
C51 B1 C63 108.0(5) . . ?
C45 B1 C63 107.6(8) . . ?
C57 B1 C63 109.8(9) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 B1 117.9(9) . . ?
C50 C45 B1 122.0(9) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C46A C45A C50A 120.0 . . ?
C46A C45A B1 121.5(19) . . ?
C50A C45A B1 117.7(19) . . ?
C45A C46A C47A 120.0 . . ?
C45A C46A H46A 120.0 . . ?
C47A C46A H46A 120.0 . . ?
C46A C47A C48A 120.0 . . ?
C46A C47A H47A 120.0 . . ?
C48A C47A H47A 120.0 . . ?
C47A C48A C49A 120.0 . . ?
C47A C48A H48A 120.0 . . ?
C49A C48A H48A 120.0 . . ?
C50A C49A C48A 120.0 . . ?
C50A C49A H49A 120.0 . . ?
C48A C49A H49A 120.0 . . ?
C49A C50A C45A 120.0 . . ?
C49A C50A H50A 120.0 . . ?
C45A C50A H50A 120.0 . . ?
C56 C51 C52 112.5(6) . . ?
C56 C51 B1 124.7(5) . . ?
C52 C51 B1 122.9(5) . . ?
C53 C52 C51 124.1(7) . . ?
C53 C52 H52 117.9 . . ?
C51 C52 H52 117.9 . . ?
C52 C53 C54 120.3(7) . . ?
C52 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C55 C54 C53 118.5(7) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C54 C55 C56 121.3(8) . . ?
C54 C55 H55 119.3 . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 123.3(7) . . ?
C55 C56 H56 118.4 . . ?
C51 C56 H56 118.4 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 B1 117.8(9) . . ?
C62 C57 B1 122.1(9) . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C58A C57A C62A 120.0 . . ?
C58A C57A B1 121(2) . . ?
C62A C57A B1 119(2) . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C58A C59A C60A 120.0 . . ?
C58A C59A H59A 120.0 . . ?
C60A C59A H59A 120.0 . . ?
C61A C60A C59A 120.0 . . ?
C61A C60A H60A 120.0 . . ?
C59A C60A H60A 120.0 . . ?
C62A C61A C60A 120.0 . . ?
C62A C61A H61A 120.0 . . ?
C60A C61A H61A 120.0 . . ?
C61A C62A C57A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C57A C62A H62A 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 B1 116.1(6) . . ?
C68 C63 B1 123.5(6) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C64A C63A C68A 120.0 . . ?
C64A C63A B1 122.7(14) . . ?
C68A C63A B1 116.9(14) . . ?
C63A C64A C65A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C65A C64A H64A 120.0 . . ?
C66A C65A C64A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C65A C66A C67A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C68A C67A C66A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C67A C68A C63A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C63A C68A H68A 120.0 . . ?
C81A B2 C87A 126.3(13) . . ?
C81A B2 C75A 103.5(18) . . ?
C87A B2 C75A 98.0(15) . . ?
C81A B2 C69 106.5(12) . . ?
C87A B2 C69 106.3(8) . . ?
C75A B2 C69 116.8(12) . . ?
C69 B2 C87 106.1(5) . . ?
C69 B2 C75 106.9(6) . . ?
C87 B2 C75 117.3(7) . . ?
C69 B2 C81 111.2(6) . . ?
C87 B2 C81 106.1(6) . . ?
C75 B2 C81 109.3(9) . . ?
C70 C69 C74 112.8(6) . . ?
C70 C69 B2 125.1(5) . . ?
C74 C69 B2 122.0(5) . . ?
C71 C70 C69 124.4(6) . . ?
C71 C70 H70 117.8 . . ?
C69 C70 H70 117.8 . . ?
C72 C71 C70 120.2(7) . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C73 C72 C71 118.5(7) . . ?
C73 C72 H72 120.8 . . ?
C71 C72 H72 120.8 . . ?
C72 C73 C74 120.8(8) . . ?
C72 C73 H73 119.6 . . ?
C74 C73 H73 119.6 . . ?
C73 C74 C69 123.1(7) . . ?
C73 C74 H74 118.4 . . ?
C69 C74 H74 118.4 . . ?
C76 C75 C80 120.0 . . ?
C76 C75 B2 120.6(8) . . ?
C80 C75 B2 119.3(7) . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 C79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C78 C79 C80 120.0 . . ?
C78 C79 H79 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C75 120.0 . . ?
C79 C80 H80 120.0 . . ?
C75 C80 H80 120.0 . . ?
C76A C75A C80A 120.0 . . ?
C76A C75A B2 118.2(17) . . ?
C80A C75A B2 121.8(17) . . ?
C77A C76A C75A 120.0 . . ?
C77A C76A H76A 120.0 . . ?
C75A C76A H76A 120.0 . . ?
C78A C77A C76A 120.0 . . ?
C78A C77A H77A 120.0 . . ?
C76A C77A H77A 120.0 . . ?
C77A C78A C79A 120.0 . . ?
C77A C78A H78A 120.0 . . ?
C79A C78A H78A 120.0 . . ?
C80A C79A C78A 120.0 . . ?
C80A C79A H79A 120.0 . . ?
C78A C79A H79A 120.0 . . ?
C79A C80A C75A 120.0 . . ?
C79A C80A H80A 120.0 . . ?
C75A C80A H80A 120.0 . . ?
C82 C81 C86 120.0 . . ?
C82 C81 B2 119.4(8) . . ?
C86 C81 B2 120.4(8) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C83 C84 H84 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C81 C86 H86 120.0 . . ?
C82A C81A C86A 120.0 . . ?
C82A C81A B2 123.9(16) . . ?
C86A C81A B2 116.0(16) . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82A 120.0 . . ?
C81A C82A H82A 120.0 . . ?
C84A C83A C82A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C83A C84A C85A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C81A C86A H86A 120.0 . . ?
C88 C87 C92 120.0 . . ?
C88 C87 B2 122.1(4) . . ?
C92 C87 B2 117.5(4) . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C89 C88 H88 120.0 . . ?
C90 C89 C88 120.0 . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C89 C90 H90 120.0 . . ?
C92 C91 C90 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 H91 120.0 . . ?
C91 C92 C87 120.0 . . ?
C91 C92 H92 120.0 . . ?
C87 C92 H92 120.0 . . ?
C88A C87A C92A 120.0 . . ?
C88A C87A B2 113.6(8) . . ?
C92A C87A B2 126.3(8) . . ?
C89A C88A C87A 120.0 . . ?
C89A C88A H88A 120.0 . . ?
C87A C88A H88A 120.0 . . ?
C90A C89A C88A 120.0 . . ?
C90A C89A H89A 120.0 . . ?
C88A C89A H89A 120.0 . . ?
C89A C90A C91A 120.0 . . ?
C89A C90A H90A 120.0 . . ?
C91A C90A H90A 120.0 . . ?
C92A C91A C90A 120.0 . . ?
C92A C91A H91A 120.0 . . ?
C90A C91A H91A 120.0 . . ?
C91A C92A C87A 120.0 . . ?
C91A C92A H92A 120.0 . . ?
C87A C92A H92A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 O2 1.866(4) . ?
Mn1 O1 1.876(4) . ?
Mn1 N4 2.082(5) . ?
Mn1 N1 2.101(5) . ?
Mn1 N3 2.194(6) . ?
Mn1 N2 2.233(6) . ?
O1 C1 1.336(7) . ?
O2 C8 1.321(7) . ?
N1 C14 1.276(7) . ?
N1 C15 1.473(7) . ?
N2 C17 1.482(9) . ?
N2 C18 1.484(9) . ?
N2 H2 0.85(5) . ?
N3 C20 1.476(9) . ?
N3 C19 1.479(9) . ?
N3 H3 0.84(7) . ?
N4 C7 1.278(7) . ?
N4 C22 1.472(7) . ?
Cl1 C2 1.748(6) . ?
Cl2 C9 1.734(6) . ?
Br1 C4 1.893(6) . ?
Br2 C11 1.891(7) . ?
C1 C2 1.395(8) . ?
C1 C6 1.403(8) . ?
C2 C3 1.385(9) . ?
C3 C4 1.380(9) . ?
C3 H3A 0.9400 . ?
C4 C5 1.348(9) . ?
C5 C6 1.420(8) . ?
C5 H5 0.9400 . ?
C6 C7 1.453(8) . ?
C7 H7 0.9400 . ?
C8 C9 1.402(8) . ?
C8 C13 1.418(8) . ?
C9 C10 1.368(9) . ?
C10 C11 1.373(10) . ?
C10 H10 0.9400 . ?
C11 C12 1.379(10) . ?
C12 C13 1.387(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.449(8) . ?
C14 H14 0.9400 . ?
C15 C16 1.512(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C16 C17 1.512(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C18 C19 1.485(11) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.510(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 C22 1.516(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
Mn2 O3 1.868(4) . ?
Mn2 O4 1.871(4) . ?
Mn2 N5 2.072(5) . ?
Mn2 N8 2.115(5) . ?
Mn2 N6 2.219(6) . ?
Mn2 N7 2.228(6) . ?
O3 C23 1.329(7) . ?
O4 C30 1.324(7) . ?
N5 C29 1.280(7) . ?
N5 C37 1.473(8) . ?
N6 C39 1.477(10) . ?
N6 C40 1.482(10) . ?
N6 H6 0.94(7) . ?
N7 C41 1.474(10) . ?
N7 C42 1.489(10) . ?
N7 H7A 0.88(5) . ?
N8 C36 1.261(8) . ?
N8 C43 1.467(7) . ?
Cl3 C24 1.743(6) . ?
Cl4 C31 1.752(7) . ?
Br3 C26 1.893(6) . ?
Br4 C33 1.884(7) . ?
C23 C28 1.407(8) . ?
C23 C24 1.416(8) . ?
C24 C25 1.378(9) . ?
C25 C26 1.382(10) . ?
C25 H25 0.9400 . ?
C26 C27 1.361(9) . ?
C27 C28 1.412(8) . ?
C27 H27 0.9400 . ?
C28 C29 1.451(8) . ?
C29 H29 0.9400 . ?
C30 C31 1.391(8) . ?
C30 C35 1.412(8) . ?
C31 C32 1.361(9) . ?
C32 C33 1.402(11) . ?
C32 H32 0.9400 . ?
C33 C34 1.362(10) . ?
C34 C35 1.402(9) . ?
C34 H34 0.9400 . ?
C35 C36 1.463(9) . ?
C36 H36 0.9400 . ?
C37 C38 1.514(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.511(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.487(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 C44 1.504(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C43 C44 1.503(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
B1 C63A 1.657(6) . ?
B1 C45A 1.660(6) . ?
B1 C51 1.666(5) . ?
B1 C57A 1.668(6) . ?
B1 C45 1.674(5) . ?
B1 C57 1.677(5) . ?
B1 C63 1.680(5) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9400 . ?
C47 C48 1.3900 . ?
C47 H47 0.9400 . ?
C48 C49 1.3900 . ?
C48 H48 0.9400 . ?
C49 C50 1.3900 . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C45A C46A 1.3900 . ?
C45A C50A 1.3900 . ?
C46A C47A 1.3900 . ?
C46A H46A 0.9400 . ?
C47A C48A 1.3900 . ?
C47A H47A 0.9400 . ?
C48A C49A 1.3900 . ?
C48A H48A 0.9400 . ?
C49A C50A 1.3900 . ?
C49A H49A 0.9400 . ?
C50A H50A 0.9400 . ?
C51 C56 1.402(9) . ?
C51 C52 1.405(9) . ?
C52 C53 1.377(9) . ?
C52 H52 0.9400 . ?
C53 C54 1.375(10) . ?
C53 H53 0.9400 . ?
C54 C55 1.335(11) . ?
C54 H54 0.9400 . ?
C55 C56 1.396(11) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9400 . ?
C59 C60 1.3900 . ?
C59 H59 0.9400 . ?
C60 C61 1.3900 . ?
C60 H60 0.9400 . ?
C61 C62 1.3900 . ?
C61 H61 0.9400 . ?
C62 H62 0.9400 . ?
C57A C58A 1.3900 . ?
C57A C62A 1.3900 . ?
C58A C59A 1.3900 . ?
C58A H58A 0.9400 . ?
C59A C60A 1.3900 . ?
C59A H59A 0.9400 . ?
C60A C61A 1.3900 . ?
C60A H60A 0.9400 . ?
C61A C62A 1.3900 . ?
C61A H61A 0.9400 . ?
C62A H62A 0.9400 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9400 . ?
C65 C66 1.3900 . ?
C65 H65 0.9400 . ?
C66 C67 1.3900 . ?
C66 H66 0.9400 . ?
C67 C68 1.3900 . ?
C67 H67 0.9400 . ?
C68 H68 0.9400 . ?
C63A C64A 1.3900 . ?
C63A C68A 1.3900 . ?
C64A C65A 1.3900 . ?
C64A H64A 0.9400 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9400 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9400 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9400 . ?
C68A H68A 0.9400 . ?
B2 C81A 1.648(6) . ?
B2 C87A 1.652(5) . ?
B2 C75A 1.654(6) . ?
B2 C69 1.668(5) . ?
B2 C87 1.673(5) . ?
B2 C75 1.675(5) . ?
B2 C81 1.678(5) . ?
C69 C70 1.394(8) . ?
C69 C74 1.411(10) . ?
C70 C71 1.377(9) . ?
C70 H70 0.9400 . ?
C71 C72 1.369(10) . ?
C71 H71 0.9400 . ?
C72 C73 1.361(11) . ?
C72 H72 0.9400 . ?
C73 C74 1.387(11) . ?
C73 H73 0.9400 . ?
C74 H74 0.9400 . ?
C75 C76 1.3900 . ?
C75 C80 1.3900 . ?
C76 C77 1.3900 . ?
C76 H76 0.9400 . ?
C77 C78 1.3900 . ?
C77 H77 0.9400 . ?
C78 C79 1.3900 . ?
C78 H78 0.9400 . ?
C79 C80 1.3900 . ?
C79 H79 0.9400 . ?
C80 H80 0.9400 . ?
C75A C76A 1.3900 . ?
C75A C80A 1.3900 . ?
C76A C77A 1.3900 . ?
C76A H76A 0.9400 . ?
C77A C78A 1.3900 . ?
C77A H77A 0.9400 . ?
C78A C79A 1.3900 . ?
C78A H78A 0.9400 . ?
C79A C80A 1.3900 . ?
C79A H79A 0.9400 . ?
C80A H80A 0.9400 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82 0.9400 . ?
C83 C84 1.3900 . ?
C83 H83 0.9400 . ?
C84 C85 1.3900 . ?
C84 H84 0.9400 . ?
C85 C86 1.3900 . ?
C85 H85 0.9400 . ?
C86 H86 0.9400 . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C82A C83A 1.3900 . ?
C82A H82A 0.9400 . ?
C83A C84A 1.3900 . ?
C83A H83A 0.9400 . ?
C84A C85A 1.3900 . ?
C84A H84A 0.9400 . ?
C85A C86A 1.3900 . ?
C85A H85A 0.9400 . ?
C86A H86A 0.9400 . ?
C87 C88 1.3900 . ?
C87 C92 1.3900 . ?
C88 C89 1.3900 . ?
C88 H88 0.9400 . ?
C89 C90 1.3900 . ?
C89 H89 0.9400 . ?
C90 C91 1.3900 . ?
C90 H90 0.9400 . ?
C91 C92 1.3900 . ?
C91 H91 0.9400 . ?
C92 H92 0.9400 . ?
C87A C88A 1.3900 . ?
C87A C92A 1.3900 . ?
C88A C89A 1.3900 . ?
C88A H88A 0.9400 . ?
C89A C90A 1.3900 . ?
C89A H89A 0.9400 . ?
C90A C91A 1.3900 . ?
C90A H90A 0.9400 . ?
C91A C92A 1.3900 . ?
C91A H91A 0.9400 . ?
C92A H92A 0.9400 . ?
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 -43.6(4) . . . . ?
N1 Mn1 O1 C1 67.7(4) . . . . ?
N3 Mn1 O1 C1 -130.6(4) . . . . ?
N2 Mn1 O1 C1 150.0(4) . . . . ?
N4 Mn1 O2 C8 76.1(5) . . . . ?
N1 Mn1 O2 C8 -35.4(5) . . . . ?
N3 Mn1 O2 C8 163.3(5) . . . . ?
N2 Mn1 O2 C8 -117.6(5) . . . . ?
Mn1 O1 C1 C2 -152.3(4) . . . . ?
Mn1 O1 C1 C6 31.5(7) . . . . ?
O1 C1 C2 C3 179.7(5) . . . . ?
C6 C1 C2 C3 -3.8(9) . . . . ?
O1 C1 C2 Cl1 -2.3(8) . . . . ?
C6 C1 C2 Cl1 174.2(4) . . . . ?
C1 C2 C3 C4 0.1(10) . . . . ?
Cl1 C2 C3 C4 -177.9(5) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C2 C3 C4 Br1 -178.3(5) . . . . ?
C3 C4 C5 C6 -1.8(10) . . . . ?
Br1 C4 C5 C6 179.3(5) . . . . ?
O1 C1 C6 C5 -179.0(5) . . . . ?
C2 C1 C6 C5 4.8(9) . . . . ?
O1 C1 C6 C7 8.3(9) . . . . ?
C2 C1 C6 C7 -168.0(5) . . . . ?
C4 C5 C6 C1 -2.1(9) . . . . ?
C4 C5 C6 C7 170.8(6) . . . . ?
C22 N4 C7 C6 165.8(5) . . . . ?
Mn1 N4 C7 C6 -10.2(8) . . . . ?
C1 C6 C7 N4 -17.8(9) . . . . ?
C5 C6 C7 N4 169.4(6) . . . . ?
Mn1 O2 C8 C9 -150.0(4) . . . . ?
Mn1 O2 C8 C13 34.2(8) . . . . ?
O2 C8 C9 C10 -172.7(6) . . . . ?
C13 C8 C9 C10 3.3(9) . . . . ?
O2 C8 C9 Cl2 2.4(8) . . . . ?
C13 C8 C9 Cl2 178.4(4) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
Cl2 C9 C10 C11 -174.9(5) . . . . ?
C9 C10 C11 C12 -1.8(11) . . . . ?
C9 C10 C11 Br2 176.1(5) . . . . ?
C10 C11 C12 C13 -0.3(11) . . . . ?
Br2 C11 C12 C13 -178.1(5) . . . . ?
C11 C12 C13 C8 3.9(10) . . . . ?
C11 C12 C13 C14 177.9(6) . . . . ?
O2 C8 C13 C12 170.6(6) . . . . ?
C9 C8 C13 C12 -5.3(8) . . . . ?
O2 C8 C13 C14 -3.2(8) . . . . ?
C9 C8 C13 C14 -179.1(5) . . . . ?
C15 N1 C14 C13 169.4(5) . . . . ?
Mn1 N1 C14 C13 1.8(8) . . . . ?
C12 C13 C14 N1 172.0(6) . . . . ?
C8 C13 C14 N1 -14.1(9) . . . . ?
C14 N1 C15 C16 -96.5(7) . . . . ?
Mn1 N1 C15 C16 71.7(6) . . . . ?
N1 C15 C16 C17 -66.4(8) . . . . ?
C18 N2 C17 C16 176.8(6) . . . . ?
Mn1 N2 C17 C16 -58.1(7) . . . . ?
C15 C16 C17 N2 62.1(9) . . . . ?
C17 N2 C18 C19 171.0(6) . . . . ?
Mn1 N2 C18 C19 40.4(6) . . . . ?
C20 N3 C19 C18 173.4(6) . . . . ?
Mn1 N3 C19 C18 43.9(6) . . . . ?
N2 C18 C19 N3 -58.0(8) . . . . ?
C19 N3 C20 C21 179.4(6) . . . . ?
Mn1 N3 C20 C21 -56.0(7) . . . . ?
N3 C20 C21 C22 65.6(8) . . . . ?
C7 N4 C22 C21 -111.9(6) . . . . ?
Mn1 N4 C22 C21 64.2(6) . . . . ?
C20 C21 C22 N4 -67.4(8) . . . . ?
N5 Mn2 O3 C23 -41.5(4) . . . . ?
N8 Mn2 O3 C23 71.8(5) . . . . ?
N6 Mn2 O3 C23 -127.4(5) . . . . ?
N7 Mn2 O3 C23 153.6(5) . . . . ?
N5 Mn2 O4 C30 77.2(5) . . . . ?
N8 Mn2 O4 C30 -36.2(4) . . . . ?
N6 Mn2 O4 C30 163.3(5) . . . . ?
N7 Mn2 O4 C30 -117.9(5) . . . . ?
Mn2 O3 C23 C28 30.3(8) . . . . ?
Mn2 O3 C23 C24 -153.1(4) . . . . ?
O3 C23 C24 C25 179.4(5) . . . . ?
C28 C23 C24 C25 -3.8(9) . . . . ?
O3 C23 C24 Cl3 0.2(8) . . . . ?
C28 C23 C24 Cl3 177.0(4) . . . . ?
C23 C24 C25 C26 1.2(10) . . . . ?
Cl3 C24 C25 C26 -179.6(5) . . . . ?
C24 C25 C26 C27 1.5(10) . . . . ?
C24 C25 C26 Br3 -178.6(5) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
Br3 C26 C27 C28 178.7(5) . . . . ?
O3 C23 C28 C27 -179.5(5) . . . . ?
C24 C23 C28 C27 3.9(8) . . . . ?
O3 C23 C28 C29 7.8(9) . . . . ?
C24 C23 C28 C29 -168.9(5) . . . . ?
C26 C27 C28 C23 -1.4(9) . . . . ?
C26 C27 C28 C29 171.6(6) . . . . ?
C37 N5 C29 C28 165.8(6) . . . . ?
Mn2 N5 C29 C28 -8.5(8) . . . . ?
C23 C28 C29 N5 -17.3(9) . . . . ?
C27 C28 C29 N5 169.8(6) . . . . ?
Mn2 O4 C30 C31 -151.3(4) . . . . ?
Mn2 O4 C30 C35 34.6(7) . . . . ?
O4 C30 C31 C32 -172.7(6) . . . . ?
C35 C30 C31 C32 1.8(9) . . . . ?
O4 C30 C31 Cl4 4.0(8) . . . . ?
C35 C30 C31 Cl4 178.5(4) . . . . ?
C30 C31 C32 C33 0.9(10) . . . . ?
Cl4 C31 C32 C33 -175.8(5) . . . . ?
C31 C32 C33 C34 -2.1(10) . . . . ?
C31 C32 C33 Br4 175.6(5) . . . . ?
C32 C33 C34 C35 0.4(10) . . . . ?
Br4 C33 C34 C35 -177.2(5) . . . . ?
C33 C34 C35 C30 2.4(9) . . . . ?
C33 C34 C35 C36 176.9(6) . . . . ?
O4 C30 C35 C34 170.8(5) . . . . ?
C31 C30 C35 C34 -3.4(8) . . . . ?
O4 C30 C35 C36 -3.4(9) . . . . ?
C31 C30 C35 C36 -177.7(5) . . . . ?
C43 N8 C36 C35 169.2(6) . . . . ?
Mn2 N8 C36 C35 -0.6(9) . . . . ?
C34 C35 C36 N8 172.8(6) . . . . ?
C30 C35 C36 N8 -12.8(10) . . . . ?
C29 N5 C37 C38 -108.0(7) . . . . ?
Mn2 N5 C37 C38 66.6(6) . . . . ?
N5 C37 C38 C39 -69.6(8) . . . . ?
C40 N6 C39 C38 179.9(6) . . . . ?
Mn2 N6 C39 C38 -55.9(8) . . . . ?
C37 C38 C39 N6 66.3(9) . . . . ?
C39 N6 C40 C41 174.4(6) . . . . ?
Mn2 N6 C40 C41 44.5(7) . . . . ?
C42 N7 C41 C40 169.6(6) . . . . ?
Mn2 N7 C41 C40 40.1(7) . . . . ?
N6 C40 C41 N7 -58.3(8) . . . . ?
C41 N7 C42 C44 174.4(6) . . . . ?
Mn2 N7 C42 C44 -60.6(8) . . . . ?
C36 N8 C43 C44 -98.6(8) . . . . ?
Mn2 N8 C43 C44 71.8(7) . . . . ?
N7 C42 C44 C43 63.3(9) . . . . ?
N8 C43 C44 C42 -66.6(9) . . . . ?
C51 B1 C45 C46 43.3(8) . . . . ?
C57 B1 C45 C46 164.4(10) . . . . ?
C63 B1 C45 C46 -73.1(10) . . . . ?
C51 B1 C45 C50 -140.5(9) . . . . ?
C57 B1 C45 C50 -19.4(16) . . . . ?
C63 B1 C45 C50 103.1(11) . . . . ?
C50 C45 C46 C47 0.0 . . . . ?
B1 C45 C46 C47 176.3(13) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C49 C50 C45 0.0 . . . . ?
C46 C45 C50 C49 0.0 . . . . ?
B1 C45 C50 C49 -176.1(14) . . . . ?
C63A B1 C45A C46A -70(2) . . . . ?
C51 B1 C45A C46A 55.4(18) . . . . ?
C57A B1 C45A C46A 176(2) . . . . ?
C63A B1 C45A C50A 100(2) . . . . ?
C51 B1 C45A C50A -134.8(17) . . . . ?
C57A B1 C45A C50A -15(3) . . . . ?
C50A C45A C46A C47A 0.0 . . . . ?
B1 C45A C46A C47A 170(3) . . . . ?
C45A C46A C47A C48A 0.0 . . . . ?
C46A C47A C48A C49A 0.0 . . . . ?
C47A C48A C49A C50A 0.0 . . . . ?
C48A C49A C50A C45A 0.0 . . . . ?
C46A C45A C50A C49A 0.0 . . . . ?
B1 C45A C50A C49A -170(3) . . . . ?
C63A B1 C51 C56 21.8(15) . . . . ?
C45A B1 C51 C56 -94.4(15) . . . . ?
C57A B1 C51 C56 139.9(14) . . . . ?
C45 B1 C51 C56 -86.9(9) . . . . ?
C57 B1 C51 C56 148.1(8) . . . . ?
C63 B1 C51 C56 29.1(9) . . . . ?
C63A B1 C51 C52 -158.2(13) . . . . ?
C45A B1 C51 C52 85.6(14) . . . . ?
C57A B1 C51 C52 -40.1(14) . . . . ?
C45 B1 C51 C52 93.1(9) . . . . ?
C57 B1 C51 C52 -31.9(9) . . . . ?
C63 B1 C51 C52 -150.9(8) . . . . ?
C56 C51 C52 C53 -0.7(10) . . . . ?
B1 C51 C52 C53 179.3(6) . . . . ?
C51 C52 C53 C54 1.1(11) . . . . ?
C52 C53 C54 C55 -0.7(11) . . . . ?
C53 C54 C55 C56 -0.1(13) . . . . ?
C54 C55 C56 C51 0.6(15) . . . . ?
C52 C51 C56 C55 -0.2(12) . . . . ?
B1 C51 C56 C55 179.8(8) . . . . ?
C51 B1 C57 C58 -97.7(11) . . . . ?
C45 B1 C57 C58 141.6(11) . . . . ?
C63 B1 C57 C58 20.2(14) . . . . ?
C51 B1 C57 C62 78.0(13) . . . . ?
C45 B1 C57 C62 -42.7(17) . . . . ?
C63 B1 C57 C62 -164.1(10) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
B1 C57 C58 C59 175.8(18) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
B1 C57 C62 C61 -175.6(18) . . . . ?
C63A B1 C57A C58A 27(3) . . . . ?
C45A B1 C57A C58A 141(2) . . . . ?
C51 B1 C57A C58A -100(2) . . . . ?
C63A B1 C57A C62A -154(2) . . . . ?
C45A B1 C57A C62A -40(3) . . . . ?
C51 B1 C57A C62A 80(2) . . . . ?
C62A C57A C58A C59A 0.0 . . . . ?
B1 C57A C58A C59A 179(4) . . . . ?
C57A C58A C59A C60A 0.0 . . . . ?
C58A C59A C60A C61A 0.0 . . . . ?
C59A C60A C61A C62A 0.0 . . . . ?
C60A C61A C62A C57A 0.0 . . . . ?
C58A C57A C62A C61A 0.0 . . . . ?
B1 C57A C62A C61A -179(4) . . . . ?
C51 B1 C63 C64 -152.7(7) . . . . ?
C45 B1 C63 C64 -36.5(11) . . . . ?
C57 B1 C63 C64 89.0(12) . . . . ?
C51 B1 C63 C68 34.1(10) . . . . ?
C45 B1 C63 C68 150.3(9) . . . . ?
C57 B1 C63 C68 -84.2(12) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
B1 C63 C64 C65 -173.5(11) . . . . ?
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 173.0(12) . . . . ?
C45A B1 C63A C64A -26(2) . . . . ?
C51 B1 C63A C64A -143.8(14) . . . . ?
C57A B1 C63A C64A 96(2) . . . . ?
C45A B1 C63A C68A 161.3(18) . . . . ?
C51 B1 C63A C68A 43.8(19) . . . . ?
C57A B1 C63A C68A -76(2) . . . . ?
C68A C63A C64A C65A 0.0 . . . . ?
B1 C63A C64A C65A -172(3) . . . . ?
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 173(2) . . . . ?
C81A B2 C69 C70 99.3(15) . . . . ?
C87A B2 C69 C70 -37.7(9) . . . . ?
C75A B2 C69 C70 -145.8(15) . . . . ?
C87 B2 C69 C70 -20.3(8) . . . . ?
C75 B2 C69 C70 -146.2(8) . . . . ?
C81 B2 C69 C70 94.6(9) . . . . ?
C81A B2 C69 C74 -79.6(15) . . . . ?
C87A B2 C69 C74 143.5(8) . . . . ?
C75A B2 C69 C74 35.4(16) . . . . ?
C87 B2 C69 C74 160.8(7) . . . . ?
C75 B2 C69 C74 35.0(9) . . . . ?
C81 B2 C69 C74 -84.3(10) . . . . ?
C74 C69 C70 C71 0.2(10) . . . . ?
B2 C69 C70 C71 -178.8(6) . . . . ?
C69 C70 C71 C72 1.8(10) . . . . ?
C70 C71 C72 C73 -2.9(11) . . . . ?
C71 C72 C73 C74 2.0(13) . . . . ?
C72 C73 C74 C69 0.0(15) . . . . ?
C70 C69 C74 C73 -1.1(12) . . . . ?
B2 C69 C74 C73 177.9(7) . . . . ?
C69 B2 C75 C76 35.6(11) . . . . ?
C87 B2 C75 C76 -83.2(10) . . . . ?
C81 B2 C75 C76 156.0(9) . . . . ?
C69 B2 C75 C80 -149.2(6) . . . . ?
C87 B2 C75 C80 92.0(9) . . . . ?
C81 B2 C75 C80 -28.8(10) . . . . ?
C80 C75 C76 C77 0.0 . . . . ?
B2 C75 C76 C77 175.1(12) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C80 0.0 . . . . ?
C78 C79 C80 C75 0.0 . . . . ?
C76 C75 C80 C79 0.0 . . . . ?
B2 C75 C80 C79 -175.2(12) . . . . ?
C81A B2 C75A C76A 160.0(19) . . . . ?
C87A B2 C75A C76A -70(2) . . . . ?
C69 B2 C75A C76A 43(2) . . . . ?
C81A B2 C75A C80A -20(2) . . . . ?
C87A B2 C75A C80A 110.8(17) . . . . ?
C69 B2 C75A C80A -136.4(14) . . . . ?
C80A C75A C76A C77A 0.0 . . . . ?
B2 C75A C76A C77A -180(3) . . . . ?
C75A C76A C77A C78A 0.0 . . . . ?
C76A C77A C78A C79A 0.0 . . . . ?
C77A C78A C79A C80A 0.0 . . . . ?
C78A C79A C80A C75A 0.0 . . . . ?
C76A C75A C80A C79A 0.0 . . . . ?
B2 C75A C80A C79A 180(3) . . . . ?
C69 B2 C81 C82 -147.6(7) . . . . ?
C87 B2 C81 C82 -32.7(10) . . . . ?
C75 B2 C81 C82 94.7(10) . . . . ?
C69 B2 C81 C86 36.8(11) . . . . ?
C87 B2 C81 C86 151.7(8) . . . . ?
C75 B2 C81 C86 -80.9(11) . . . . ?
C86 C81 C82 C83 0.0 . . . . ?
B2 C81 C82 C83 -175.6(14) . . . . ?
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 175.6(14) . . . . ?
C87A B2 C81A C82A -18(3) . . . . ?
C75A B2 C81A C82A 93(2) . . . . ?
C69 B2 C81A C82A -143.7(16) . . . . ?
C87A B2 C81A C86A 164.0(13) . . . . ?
C75A B2 C81A C86A -85(2) . . . . ?
C69 B2 C81A C86A 38.4(19) . . . . ?
C86A C81A C82A C83A 0.0 . . . . ?
B2 C81A C82A C83A -178(3) . . . . ?
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 178(3) . . . . ?
C69 B2 C87 C88 79.8(6) . . . . ?
C75 B2 C87 C88 -160.9(6) . . . . ?
C81 B2 C87 C88 -38.5(9) . . . . ?
C69 B2 C87 C92 -92.9(5) . . . . ?
C75 B2 C87 C92 26.3(8) . . . . ?
C81 B2 C87 C92 148.8(8) . . . . ?
C92 C87 C88 C89 0.0 . . . . ?
B2 C87 C88 C89 -172.6(7) . . . . ?
C87 C88 C89 C90 0.0 . . . . ?
C88 C89 C90 C91 0.0 . . . . ?
C89 C90 C91 C92 0.0 . . . . ?
C90 C91 C92 C87 0.0 . . . . ?
C88 C87 C92 C91 0.0 . . . . ?
B2 C87 C92 C91 172.9(7) . . . . ?
C81A B2 C87A C88A -40(2) . . . . ?
C75A B2 C87A C88A -152.9(13) . . . . ?
C69 B2 C87A C88A 86.0(9) . . . . ?
C81A B2 C87A C92A 145(2) . . . . ?
C75A B2 C87A C92A 31.9(16) . . . . ?
C69 B2 C87A C92A -89.2(12) . . . . ?
C92A C87A C88A C89A 0.0 . . . . ?
B2 C87A C88A C89A -175.5(14) . . . . ?
C87A C88A C89A C90A 0.0 . . . . ?
C88A C89A C90A C91A 0.0 . . . . ?
C89A C90A C91A C92A 0.0 . . . . ?
C90A C91A C92A C87A 0.0 . . . . ?
C88A C87A C92A C91A 0.0 . . . . ?
B2 C87A C92A C91A 174.9(16) . . . . ?
