#------------------------------------------------------------------------------
#$Date: 2026-04-05 14:14:40 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305399 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/03/7720323.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_7720323
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 I4 Mn N4 O2'
_chemical_formula_sum            'C46 H44 B I4 Mn N4 O2'
_chemical_formula_weight         1258.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_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                 115.065(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2030(4)
_cell_length_b                   22.8440(5)
_cell_length_c                   14.1868(4)
_cell_measurement_reflns_used    7509
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2330
_cell_measurement_theta_min      3.2230
_cell_volume                     4463.0(2)
_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      100(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  0.0205
_diffrn_reflns_av_unetI/netI     0.0410
_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       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9477
_diffrn_reflns_point_group_measured_fraction_full 0.687
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.316
_diffrn_reflns_theta_min         2.958
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91637
_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    1.873
_exptl_crystal_description       prism
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.232
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Flack x determined using 1452 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0303
_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)+(0.0196P)²+14.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0611
_refine_ls_wR_factor_ref         0.0628
_reflns_Friedel_coverage         0.346
_reflns_Friedel_fraction_full    0.374
_reflns_Friedel_fraction_max     0.346
_reflns_number_gt                5841
_reflns_number_total             6101
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03065j2.cif
_cod_data_source_block           2_100
_cod_depositor_comments
'Adding full bibliography for 7720322--7720333.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7720323
_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.
;
_shelx_estimated_absorpt_t_min   0.456
_shelx_estimated_absorpt_t_max   0.653
_oxdiff_exptl_absorpt_empirical_full_min 0.913
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_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'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, 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
I3 I 1.01162(3) 0.64029(2) 0.75042(3) 0.01890(10) Uani 1 1 d . . . . .
I2 I 0.33578(4) 0.74783(3) 0.54112(4) 0.03836(16) Uani 1 1 d . . . . .
I4 I 0.99239(4) 0.51101(3) 1.10900(4) 0.04047(17) Uani 1 1 d . . . . .
I1 I 0.19431(4) 0.50380(3) 0.42263(6) 0.0553(2) Uani 1 1 d . . . . .
Mn1 Mn 0.66377(8) 0.67939(5) 0.63408(8) 0.0150(2) Uani 1 1 d . . . . .
O2 O 0.7976(3) 0.6710(2) 0.7179(4) 0.0155(11) Uani 1 1 d . . . . .
O1 O 0.5288(3) 0.6867(2) 0.5583(4) 0.0180(11) Uani 1 1 d . . . . .
N4 N 0.6485(4) 0.6837(3) 0.7722(5) 0.0189(14) Uani 1 1 d . . . . .
C13 C 0.7899(5) 0.6239(3) 0.8673(5) 0.0149(15) Uani 1 1 d . . . . .
C14 C 0.7009(5) 0.6539(3) 0.8523(6) 0.0187(16) Uani 1 1 d . . . . .
H14 H 0.680072 0.651079 0.906506 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4785(5) 0.5860(3) 0.5250(6) 0.0180(16) Uani 1 1 d . . . . .
N1 N 0.6516(4) 0.5944(3) 0.5727(5) 0.0230(14) Uani 1 1 d . . . . .
C8 C 0.8374(5) 0.6380(3) 0.8022(5) 0.0149(14) Uani 1 1 d . . . . .
C4 C 0.3111(5) 0.5630(4) 0.4778(6) 0.0274(19) Uani 1 1 d . . . . .
C7 C 0.5716(5) 0.5653(3) 0.5332(6) 0.0227(17) Uani 1 1 d . . . . .
H7 H 0.573793 0.527257 0.507345 0.027 Uiso 1 1 calc R U . . .
C25 C 0.3491(6) 0.4027(4) 0.6969(7) 0.0294(19) Uani 1 1 d . . . . .
H25 H 0.303969 0.433670 0.685423 0.035 Uiso 1 1 calc R U . . .
N3 N 0.6687(5) 0.7763(3) 0.6399(5) 0.0318(17) Uani 1 1 d . . . . .
H3 H 0.735309 0.787456 0.691796 0.038 Uiso 1 1 calc R U . . .
N2 N 0.6963(5) 0.7004(3) 0.4975(5) 0.0296(17) Uani 1 1 d . . . . .
H2 H 0.633850 0.695704 0.433955 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4685(6) 0.3548(3) 0.6492(6) 0.0220(17) Uani 1 1 d . . . . .
C28 C 0.4769(6) 0.3131(3) 0.7253(6) 0.0224(17) Uani 1 1 d . . . . .
H28 H 0.520041 0.281093 0.735898 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4020(5) 0.5450(4) 0.4916(6) 0.0243(18) Uani 1 1 d . . . . .
H5 H 0.413046 0.505487 0.478790 0.029 Uiso 1 1 calc R U . . .
C12 C 0.8347(5) 0.5887(3) 0.9554(5) 0.0173(15) Uani 1 1 d . . . . .
H12 H 0.801293 0.579399 0.996843 0.021 Uiso 1 1 calc R U . . .
C26 C 0.3612(6) 0.3622(4) 0.7711(6) 0.0241(18) Uani 1 1 d . . . . .
H26 H 0.326161 0.364995 0.812739 0.029 Uiso 1 1 calc R U . . .
C27 C 0.4260(6) 0.3162(3) 0.7852(6) 0.0237(17) Uani 1 1 d . . . . .
H27 H 0.434855 0.287021 0.836258 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2932(5) 0.6204(4) 0.4952(6) 0.0253(18) Uani 1 1 d . . . . .
H3A H 0.230392 0.632133 0.486881 0.030 Uiso 1 1 calc R U . . .
C2 C 0.3683(5) 0.6603(3) 0.5248(6) 0.0217(16) Uani 1 1 d . . . . .
C22 C 0.5756(6) 0.7228(4) 0.7805(6) 0.034(2) Uani 1 1 d . . . . .
H22A H 0.571258 0.715871 0.847323 0.041 Uiso 1 1 calc R U . . .
H22B H 0.511128 0.714684 0.723192 0.041 Uiso 1 1 calc R U . . .
C9 C 0.9317(5) 0.6174(3) 0.8342(5) 0.0147(14) Uani 1 1 d . . . . .
C17 C 0.7683(6) 0.6637(5) 0.4813(7) 0.048(3) Uani 1 1 d . . . . .
H17A H 0.831727 0.667831 0.542368 0.058 Uiso 1 1 calc R U . . .
H17B H 0.776200 0.678286 0.419626 0.058 Uiso 1 1 calc R U . . .
C1 C 0.4628(5) 0.6452(3) 0.5387(5) 0.0162(15) Uani 1 1 d . . . . .
C19 C 0.6589(7) 0.7977(4) 0.5367(7) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.590525 0.794093 0.484885 0.053 Uiso 1 1 calc R U . . .
H19B H 0.677610 0.839484 0.541717 0.053 Uiso 1 1 calc R U . . .
C16 C 0.7412(7) 0.5995(5) 0.4657(7) 0.048(3) Uani 1 1 d . . . . .
H16A H 0.677618 0.595626 0.404900 0.058 Uiso 1 1 calc R U . . .
H16B H 0.789891 0.578511 0.449248 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7221(7) 0.7628(4) 0.5031(7) 0.044(3) Uani 1 1 d . . . . .
H18A H 0.714750 0.776441 0.433925 0.053 Uiso 1 1 calc R U . . .
H18B H 0.790721 0.768215 0.553011 0.053 Uiso 1 1 calc R U . . .
C21 C 0.6043(7) 0.7869(4) 0.7747(7) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.561730 0.812388 0.793810 0.053 Uiso 1 1 calc R U . . .
H21B H 0.671638 0.792678 0.827797 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7349(6) 0.5703(4) 0.5581(7) 0.033(2) Uani 1 1 d . . . . .
H15A H 0.726712 0.527509 0.546321 0.040 Uiso 1 1 calc R U . . .
H15B H 0.795547 0.577203 0.621426 0.040 Uiso 1 1 calc R U . . .
C11 C 0.9277(6) 0.5672(3) 0.9826(6) 0.0204(16) Uani 1 1 d . . . . .
C24 C 0.4020(6) 0.3998(3) 0.6369(6) 0.0259(18) Uani 1 1 d . . . . .
H24 H 0.392461 0.429192 0.586178 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5988(7) 0.8072(4) 0.6709(7) 0.043(2) Uani 1 1 d . . . . .
H20A H 0.532053 0.800820 0.616776 0.052 Uiso 1 1 calc R U . . .
H20B H 0.612054 0.849812 0.674549 0.052 Uiso 1 1 calc R U . . .
B1 B 0.5378(4) 0.3509(2) 0.5809(4) 0.029(2) Uani 1 1 d D . . . .
C10 C 0.9766(5) 0.5820(3) 0.9228(6) 0.0212(16) Uani 1 1 d . . . . .
H10 H 1.040825 0.568080 0.941764 0.025 Uiso 1 1 calc R U . . .
C29A C 0.6364(12) 0.3906(12) 0.650(3) 0.027(3) Uani 0.520(7) 1 d DG U P A 1
C30A C 0.7269(16) 0.3755(8) 0.655(2) 0.035(4) Uani 0.520(7) 1 d G U P A 1
H30A H 0.734378 0.340307 0.622876 0.041 Uiso 0.520(7) 1 calc R U P A 1
C31A C 0.8063(11) 0.4118(6) 0.7058(17) 0.038(4) Uani 0.520(7) 1 d G U P A 1
H31A H 0.868159 0.401427 0.709214 0.045 Uiso 0.520(7) 1 calc R U P A 1
C32A C 0.7954(7) 0.4632(5) 0.7521(15) 0.031(4) Uani 0.520(7) 1 d G U P A 1
H32A H 0.849695 0.488010 0.787126 0.038 Uiso 0.520(7) 1 calc R U P A 1
C33A C 0.7049(10) 0.4783(8) 0.7471(19) 0.029(4) Uani 0.520(7) 1 d G U P A 1
H33A H 0.697450 0.513475 0.778700 0.035 Uiso 0.520(7) 1 calc R U P A 1
C34A C 0.6255(7) 0.4420(12) 0.696(3) 0.027(2) Uani 0.520(7) 1 d G U P A 1
H34A H 0.563667 0.452356 0.692363 0.033 Uiso 0.520(7) 1 calc R U P A 1
C29B C 0.6415(12) 0.3843(13) 0.654(3) 0.027(3) Uani 0.480(7) 1 d DG . P A 2
C30B C 0.7265(18) 0.3596(8) 0.657(2) 0.035(4) Uani 0.480(7) 1 d G . P A 2
H30B H 0.724794 0.322504 0.626533 0.041 Uiso 0.480(7) 1 calc R U P A 2
C31B C 0.8141(13) 0.3892(7) 0.7067(19) 0.038(4) Uani 0.480(7) 1 d G . P A 2
H31B H 0.872289 0.372390 0.709421 0.045 Uiso 0.480(7) 1 calc R U P A 2
C32B C 0.8167(7) 0.4435(6) 0.7520(17) 0.031(4) Uani 0.480(7) 1 d G . P A 2
H32B H 0.876575 0.463802 0.785679 0.038 Uiso 0.480(7) 1 calc R U P A 2
C33B C 0.7316(10) 0.4682(8) 0.748(2) 0.029(4) Uani 0.480(7) 1 d G . P A 2
H33B H 0.733364 0.505328 0.779050 0.035 Uiso 0.480(7) 1 calc R U P A 2
C34B C 0.6440(8) 0.4386(13) 0.699(3) 0.027(2) Uani 0.480(7) 1 d G . P A 2
H34B H 0.585867 0.455442 0.696163 0.033 Uiso 0.480(7) 1 calc R U P A 2
C35A C 0.4796(17) 0.3869(9) 0.4690(10) 0.027(2) Uani 0.520(7) 1 d DG U P A 1
C36A C 0.3801(16) 0.3914(6) 0.4094(12) 0.031(4) Uani 0.520(7) 1 d G U P A 1
H36A H 0.336185 0.375139 0.434030 0.037 Uiso 0.520(7) 1 calc R U P A 1
C37A C 0.3447(12) 0.4196(6) 0.3136(11) 0.049(4) Uani 0.520(7) 1 d G U P A 1
H37A H 0.276665 0.422667 0.272804 0.059 Uiso 0.520(7) 1 calc R U P A 1
C38A C 0.4089(15) 0.4433(8) 0.2775(9) 0.048(4) Uani 0.520(7) 1 d G U P A 1
H38A H 0.384727 0.462638 0.212047 0.058 Uiso 0.520(7) 1 calc R U P A 1
C39A C 0.5084(14) 0.4389(11) 0.3372(17) 0.033(3) Uani 0.520(7) 1 d G U P A 1
H39A H 0.552309 0.455082 0.312514 0.040 Uiso 0.520(7) 1 calc R U P A 1
C40A C 0.5438(12) 0.4106(12) 0.4330(17) 0.021(3) Uani 0.520(7) 1 d G U P A 1
H40A H 0.611832 0.407555 0.473740 0.025 Uiso 0.520(7) 1 calc R U P A 1
C35B C 0.4878(18) 0.3847(10) 0.4667(10) 0.027(2) Uani 0.480(7) 1 d DG . P A 2
C36B C 0.3908(17) 0.3710(6) 0.4070(13) 0.031(4) Uani 0.480(7) 1 d G . P A 2
H36B H 0.357061 0.346440 0.434586 0.037 Uiso 0.480(7) 1 calc R U P A 2
C37B C 0.3431(14) 0.3934(7) 0.3068(12) 0.049(4) Uani 0.480(7) 1 d G . P A 2
H37B H 0.276742 0.384118 0.266039 0.059 Uiso 0.480(7) 1 calc R U P A 2
C38B C 0.3924(17) 0.4294(10) 0.2664(9) 0.048(4) Uani 0.480(7) 1 d G . P A 2
H38B H 0.359793 0.444722 0.197992 0.058 Uiso 0.480(7) 1 calc R U P A 2
C39B C 0.4894(16) 0.4430(12) 0.3261(17) 0.033(3) Uani 0.480(7) 1 d G . P A 2
H39B H 0.523162 0.467651 0.298494 0.040 Uiso 0.480(7) 1 calc R U P A 2
C40B C 0.5372(14) 0.4207(12) 0.4262(17) 0.021(3) Uani 0.480(7) 1 d G . P A 2
H40B H 0.603483 0.429974 0.467043 0.025 Uiso 0.480(7) 1 calc R U P A 2
C42A C 0.5275(8) 0.1874(4) 0.4988(8) 0.036(3) Uani 0.520(7) 1 d G U P A 1
H42A H 0.486511 0.164255 0.441331 0.044 Uiso 0.520(7) 1 calc R U P A 1
C46A C 0.5090(7) 0.2469(4) 0.5012(8) 0.027(3) Uani 0.520(7) 1 d G U P A 1
H46A H 0.455374 0.264316 0.445428 0.033 Uiso 0.520(7) 1 calc R U P A 1
C41A C 0.5689(8) 0.2808(3) 0.5853(9) 0.019(3) Uani 0.520(7) 1 d DG U P A 1
C43A C 0.6473(7) 0.2553(4) 0.6669(8) 0.031(3) Uani 0.520(7) 1 d G U P A 1
H43A H 0.688221 0.278474 0.724370 0.038 Uiso 0.520(7) 1 calc R U P A 1
C44A C 0.6658(7) 0.1959(4) 0.6645(8) 0.043(4) Uani 0.520(7) 1 d G U P A 1
H44A H 0.719358 0.178414 0.720276 0.051 Uiso 0.520(7) 1 calc R U P A 1
C45A C 0.6059(9) 0.1619(3) 0.5804(10) 0.038(3) Uani 0.520(7) 1 d G U P A 1
H45A H 0.618506 0.121304 0.578756 0.046 Uiso 0.520(7) 1 calc R U P A 1
C42B C 0.4663(8) 0.2004(4) 0.4263(8) 0.036(3) Uani 0.480(7) 1 d G . P A 2
H42B H 0.418868 0.185397 0.362553 0.044 Uiso 0.480(7) 1 calc R U P A 2
C46B C 0.4644(8) 0.2592(4) 0.4508(8) 0.027(3) Uani 0.480(7) 1 d G . P A 2
H46B H 0.415768 0.284314 0.403887 0.033 Uiso 0.480(7) 1 calc R U P A 2
C41B C 0.5338(9) 0.2812(3) 0.5440(9) 0.019(3) Uani 0.480(7) 1 d DG . P A 2
C43B C 0.6050(8) 0.2445(5) 0.6127(8) 0.031(3) Uani 0.480(7) 1 d G . P A 2
H43B H 0.652406 0.259498 0.676410 0.038 Uiso 0.480(7) 1 calc R U P A 2
C44B C 0.6068(9) 0.1857(4) 0.5881(10) 0.043(4) Uani 0.480(7) 1 d G . P A 2
H44B H 0.655507 0.160581 0.635078 0.051 Uiso 0.480(7) 1 calc R U P A 2
C45B C 0.5375(10) 0.1637(3) 0.4949(11) 0.038(3) Uani 0.480(7) 1 d G . P A 2
H45B H 0.538740 0.123529 0.478150 0.046 Uiso 0.480(7) 1 calc R U P A 2
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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1 Mn1 O2 176.2(2) . . ?
O1 Mn1 N4 90.2(2) . . ?
O2 Mn1 N4 86.1(2) . . ?
O1 Mn1 N1 87.8(2) . . ?
O2 Mn1 N1 92.8(2) . . ?
N4 Mn1 N1 114.2(2) . . ?
O1 Mn1 N3 86.8(2) . . ?
O2 Mn1 N3 93.9(2) . . ?
N4 Mn1 N3 86.1(3) . . ?
N1 Mn1 N3 158.9(3) . . ?
O1 Mn1 N2 94.2(2) . . ?
O2 Mn1 N2 89.6(2) . . ?
N4 Mn1 N2 163.8(3) . . ?
N1 Mn1 N2 81.6(3) . . ?
N3 Mn1 N2 78.6(3) . . ?
C8 O2 Mn1 126.0(4) . . ?
C1 O1 Mn1 127.2(4) . . ?
C14 N4 C22 117.6(6) . . ?
C14 N4 Mn1 122.6(5) . . ?
C22 N4 Mn1 119.8(5) . . ?
C12 C13 C8 121.3(6) . . ?
C12 C13 C14 118.3(6) . . ?
C8 C13 C14 119.6(6) . . ?
N4 C14 C13 125.2(6) . . ?
N4 C14 H14 117.4 . . ?
C13 C14 H14 117.4 . . ?
C1 C6 C5 121.5(7) . . ?
C1 C6 C7 121.4(7) . . ?
C5 C6 C7 116.7(7) . . ?
C7 N1 C15 117.1(7) . . ?
C7 N1 Mn1 123.9(5) . . ?
C15 N1 Mn1 118.2(5) . . ?
O2 C8 C9 120.1(6) . . ?
O2 C8 C13 123.3(6) . . ?
C9 C8 C13 116.5(6) . . ?
C5 C4 C3 121.5(7) . . ?
C5 C4 I1 120.0(6) . . ?
C3 C4 I1 118.5(6) . . ?
N1 C7 C6 125.3(7) . . ?
N1 C7 H7 117.3 . . ?
C6 C7 H7 117.3 . . ?
C26 C25 C24 121.1(8) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C20 N3 C19 110.4(7) . . ?
C20 N3 Mn1 117.9(5) . . ?
C19 N3 Mn1 107.6(5) . . ?
C20 N3 H3 106.8 . . ?
C19 N3 H3 106.8 . . ?
Mn1 N3 H3 106.8 . . ?
C18 N2 C17 111.2(7) . . ?
C18 N2 Mn1 108.2(5) . . ?
C17 N2 Mn1 117.6(5) . . ?
C18 N2 H2 106.4 . . ?
C17 N2 H2 106.4 . . ?
Mn1 N2 H2 106.4 . . ?
C24 C23 C28 114.8(7) . . ?
C24 C23 B1 123.6(6) . . ?
C28 C23 B1 121.6(6) . . ?
C27 C28 C23 123.3(7) . . ?
C27 C28 H28 118.3 . . ?
C23 C28 H28 118.3 . . ?
C4 C5 C6 119.0(8) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C25 C26 C27 118.8(7) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 119.9(7) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C4 C3 C2 118.7(7) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C2 C1 123.0(7) . . ?
C3 C2 I2 117.4(5) . . ?
C1 C2 I2 119.5(6) . . ?
N4 C22 C21 109.5(7) . . ?
N4 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
N4 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.2 . . ?
C8 C9 C10 122.1(6) . . ?
C8 C9 I3 119.7(5) . . ?
C10 C9 I3 118.2(5) . . ?
N2 C17 C16 113.6(7) . . ?
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 . . ?
O1 C1 C6 124.3(6) . . ?
O1 C1 C2 119.5(6) . . ?
C6 C1 C2 116.1(7) . . ?
C18 C19 N3 109.5(7) . . ?
C18 C19 H19A 109.8 . . ?
N3 C19 H19A 109.8 . . ?
C18 C19 H19B 109.8 . . ?
N3 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C15 C16 C17 114.5(7) . . ?
C15 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
C15 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N2 C18 C19 110.3(7) . . ?
N2 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C21 C22 116.4(7) . . ?
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 . . ?
N1 C15 C16 109.3(7) . . ?
N1 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N1 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
C10 C11 C12 119.4(6) . . ?
C10 C11 I4 119.8(5) . . ?
C12 C11 I4 120.7(5) . . ?
C25 C24 C23 122.0(7) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
N3 C20 C21 112.9(7) . . ?
N3 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
N3 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C29B B1 C35B 108.4(18) . . ?
C29B B1 C23 106.0(14) . . ?
C35B B1 C23 113.1(11) . . ?
C23 B1 C41A 105.2(6) . . ?
C29B B1 C41B 122.1(12) . . ?
C35B B1 C41B 101.3(10) . . ?
C23 B1 C41B 106.1(6) . . ?
C23 B1 C29A 105.0(13) . . ?
C41A B1 C29A 109.3(11) . . ?
C23 B1 C35A 108.0(10) . . ?
C41A B1 C35A 122.5(10) . . ?
C29A B1 C35A 105.7(16) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C30A C29A C34A 120.0 . . ?
C30A C29A B1 121.4(16) . . ?
C34A C29A B1 118.5(16) . . ?
C29A C30A C31A 120.0 . . ?
C29A C30A H30A 120.0 . . ?
C31A C30A H30A 120.0 . . ?
C32A C31A C30A 120.0 . . ?
C32A C31A H31A 120.0 . . ?
C30A C31A H31A 120.0 . . ?
C31A C32A C33A 120.0 . . ?
C31A C32A H32A 120.0 . . ?
C33A C32A H32A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C29A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C29A C34A H34A 120.0 . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B B1 117.5(18) . . ?
C34B C29B B1 122.0(17) . . ?
C31B C30B C29B 120.0 . . ?
C31B C30B H30B 120.0 . . ?
C29B C30B H30B 120.0 . . ?
C32B C31B C30B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C34B C33B C32B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B H34B 120.0 . . ?
C29B C34B H34B 120.0 . . ?
C36A C35A C40A 120.0 . . ?
C36A C35A B1 128.1(14) . . ?
C40A C35A B1 111.7(14) . . ?
C37A C36A C35A 120.0 . . ?
C37A C36A H36A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
C38A C37A C36A 120.0 . . ?
C38A C37A H37A 120.0 . . ?
C36A C37A H37A 120.0 . . ?
C37A C38A C39A 120.0 . . ?
C37A C38A H38A 120.0 . . ?
C39A C38A H38A 120.0 . . ?
C40A C39A C38A 120.0 . . ?
C40A C39A H39A 120.0 . . ?
C38A C39A H39A 120.0 . . ?
C39A C40A C35A 120.0 . . ?
C39A C40A H40A 120.0 . . ?
C35A C40A H40A 120.0 . . ?
C36B C35B C40B 120.0 . . ?
C36B C35B B1 114.8(15) . . ?
C40B C35B B1 125.0(15) . . ?
C37B C36B C35B 120.0 . . ?
C37B C36B H36B 120.0 . . ?
C35B C36B H36B 120.0 . . ?
C36B C37B C38B 120.0 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B H37B 120.0 . . ?
C39B C38B C37B 120.0 . . ?
C39B C38B H38B 120.0 . . ?
C37B C38B H38B 120.0 . . ?
C40B C39B C38B 120.0 . . ?
C40B C39B H39B 120.0 . . ?
C38B C39B H39B 120.0 . . ?
C39B C40B C35B 120.0 . . ?
C39B C40B H40B 120.0 . . ?
C35B C40B H40B 120.0 . . ?
C46A C42A C45A 120.0 . . ?
C46A C42A H42A 120.0 . . ?
C45A C42A H42A 120.0 . . ?
C41A C46A C42A 120.0 . . ?
C41A C46A H46A 120.0 . . ?
C42A C46A H46A 120.0 . . ?
C43A C41A C46A 120.0 . . ?
C43A C41A B1 124.4(6) . . ?
C46A C41A B1 115.6(6) . . ?
C41A C43A C44A 120.0 . . ?
C41A C43A H43A 120.0 . . ?
C44A C43A H43A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A H44A 120.0 . . ?
C43A C44A H44A 120.0 . . ?
C44A C45A C42A 120.0 . . ?
C44A C45A H45A 120.0 . . ?
C42A C45A H45A 120.0 . . ?
C46B C42B C45B 120.0 . . ?
C46B C42B H42B 120.0 . . ?
C45B C42B H42B 120.0 . . ?
C42B C46B C41B 120.0 . . ?
C42B C46B H46B 120.0 . . ?
C41B C46B H46B 120.0 . . ?
C46B C41B C43B 120.0 . . ?
C46B C41B B1 123.7(7) . . ?
C43B C41B B1 116.3(7) . . ?
C44B C43B C41B 120.0 . . ?
C44B C43B H43B 120.0 . . ?
C41B C43B H43B 120.0 . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C44B C45B C42B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C42B C45B H45B 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
I3 C9 2.095(7) . ?
I2 C2 2.097(8) . ?
I4 C11 2.082(7) . ?
I1 C4 2.103(8) . ?
Mn1 O1 1.877(5) . ?
Mn1 O2 1.882(5) . ?
Mn1 N4 2.071(6) . ?
Mn1 N1 2.104(6) . ?
Mn1 N3 2.216(7) . ?
Mn1 N2 2.245(6) . ?
O2 C8 1.324(8) . ?
O1 C1 1.323(8) . ?
N4 C14 1.274(9) . ?
N4 C22 1.467(9) . ?
C13 C12 1.396(10) . ?
C13 C8 1.429(9) . ?
C13 C14 1.450(10) . ?
C14 H14 0.9500 . ?
C6 C1 1.400(10) . ?
C6 C5 1.409(10) . ?
C6 C7 1.450(10) . ?
N1 C7 1.287(9) . ?
N1 C15 1.473(9) . ?
C8 C9 1.389(9) . ?
C4 C5 1.373(11) . ?
C4 C3 1.381(12) . ?
C7 H7 0.9500 . ?
C25 C26 1.356(11) . ?
C25 C24 1.398(11) . ?
C25 H25 0.9500 . ?
N3 C20 1.490(12) . ?
N3 C19 1.490(11) . ?
N3 H3 1.0000 . ?
N2 C18 1.471(11) . ?
N2 C17 1.472(11) . ?
N2 H2 1.0000 . ?
C23 C24 1.400(10) . ?
C23 C28 1.405(10) . ?
C23 B1 1.710(10) . ?
C28 C27 1.372(10) . ?
C28 H28 0.9500 . ?
C5 H5 0.9500 . ?
C12 C11 1.389(10) . ?
C12 H12 0.9500 . ?
C26 C27 1.396(11) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C3 C2 1.380(11) . ?
C3 H3A 0.9500 . ?
C2 C1 1.408(10) . ?
C22 C21 1.540(13) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C9 C10 1.404(10) . ?
C17 C16 1.515(15) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C18 1.473(13) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C16 C15 1.510(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C20 1.513(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C11 C10 1.386(10) . ?
C24 H24 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
B1 C29B 1.659(6) . ?
B1 C35B 1.659(6) . ?
B1 C41A 1.664(5) . ?
B1 C41B 1.669(5) . ?
B1 C29A 1.668(6) . ?
B1 C35A 1.669(6) . ?
C10 H10 0.9500 . ?
C29A C30A 1.3900 . ?
C29A C34A 1.3900 . ?
C30A C31A 1.3900 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.3900 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.3900 . ?
C32A H32A 0.9500 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A H34A 0.9500 . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B C31B 1.3900 . ?
C30B H30B 0.9500 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B H34B 0.9500 . ?
C35A C36A 1.3900 . ?
C35A C40A 1.3900 . ?
C36A C37A 1.3900 . ?
C36A H36A 0.9500 . ?
C37A C38A 1.3900 . ?
C37A H37A 0.9500 . ?
C38A C39A 1.3900 . ?
C38A H38A 0.9500 . ?
C39A C40A 1.3900 . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?
C35B C36B 1.3900 . ?
C35B C40B 1.3900 . ?
C36B C37B 1.3900 . ?
C36B H36B 0.9500 . ?
C37B C38B 1.3900 . ?
C37B H37B 0.9500 . ?
C38B C39B 1.3900 . ?
C38B H38B 0.9500 . ?
C39B C40B 1.3900 . ?
C39B H39B 0.9500 . ?
C40B H40B 0.9500 . ?
C42A C46A 1.3900 . ?
C42A C45A 1.3900 . ?
C42A H42A 0.9500 . ?
C46A C41A 1.3900 . ?
C46A H46A 0.9500 . ?
C41A C43A 1.3900 . ?
C43A C44A 1.3900 . ?
C43A H43A 0.9500 . ?
C44A C45A 1.3900 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C42B C46B 1.3900 . ?
C42B C45B 1.3900 . ?
C42B H42B 0.9500 . ?
C46B C41B 1.3900 . ?
C46B H46B 0.9500 . ?
C41B C43B 1.3900 . ?
C43B C44B 1.3900 . ?
C43B H43B 0.9500 . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B H45B 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 O2 C8 42.4(5) . . . . ?
N1 Mn1 O2 C8 -71.7(5) . . . . ?
N3 Mn1 O2 C8 128.3(5) . . . . ?
N2 Mn1 O2 C8 -153.2(5) . . . . ?
N4 Mn1 O1 C1 -79.3(5) . . . . ?
N1 Mn1 O1 C1 35.0(5) . . . . ?
N3 Mn1 O1 C1 -165.4(5) . . . . ?
N2 Mn1 O1 C1 116.3(5) . . . . ?
C22 N4 C14 C13 -164.9(7) . . . . ?
Mn1 N4 C14 C13 14.4(10) . . . . ?
C12 C13 C14 N4 -174.4(7) . . . . ?
C8 C13 C14 N4 15.4(11) . . . . ?
Mn1 O2 C8 C9 155.3(5) . . . . ?
Mn1 O2 C8 C13 -27.8(9) . . . . ?
C12 C13 C8 O2 179.8(7) . . . . ?
C14 C13 C8 O2 -10.4(10) . . . . ?
C12 C13 C8 C9 -3.2(10) . . . . ?
C14 C13 C8 C9 166.6(7) . . . . ?
C15 N1 C7 C6 -169.9(7) . . . . ?
Mn1 N1 C7 C6 -0.2(11) . . . . ?
C1 C6 C7 N1 14.6(12) . . . . ?
C5 C6 C7 N1 -172.1(8) . . . . ?
C24 C23 C28 C27 -1.3(12) . . . . ?
B1 C23 C28 C27 176.8(6) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
I1 C4 C5 C6 177.7(5) . . . . ?
C1 C6 C5 C4 -3.7(11) . . . . ?
C7 C6 C5 C4 -177.0(7) . . . . ?
C8 C13 C12 C11 1.0(11) . . . . ?
C14 C13 C12 C11 -169.0(7) . . . . ?
C24 C25 C26 C27 -1.6(12) . . . . ?
C23 C28 C27 C26 0.7(12) . . . . ?
C25 C26 C27 C28 0.8(12) . . . . ?
C5 C4 C3 C2 1.4(11) . . . . ?
I1 C4 C3 C2 -175.8(5) . . . . ?
C4 C3 C2 C1 -0.3(11) . . . . ?
C4 C3 C2 I2 176.2(6) . . . . ?
C14 N4 C22 C21 112.3(8) . . . . ?
Mn1 N4 C22 C21 -67.1(8) . . . . ?
O2 C8 C9 C10 -179.6(6) . . . . ?
C13 C8 C9 C10 3.3(10) . . . . ?
O2 C8 C9 I3 1.3(9) . . . . ?
C13 C8 C9 I3 -175.8(5) . . . . ?
C18 N2 C17 C16 -175.1(7) . . . . ?
Mn1 N2 C17 C16 59.5(9) . . . . ?
Mn1 O1 C1 C6 -32.3(9) . . . . ?
Mn1 O1 C1 C2 151.1(5) . . . . ?
C5 C6 C1 O1 -172.0(6) . . . . ?
C7 C6 C1 O1 1.0(11) . . . . ?
C5 C6 C1 C2 4.6(10) . . . . ?
C7 C6 C1 C2 177.6(6) . . . . ?
C3 C2 C1 O1 174.1(7) . . . . ?
I2 C2 C1 O1 -2.3(9) . . . . ?
C3 C2 C1 C6 -2.7(11) . . . . ?
I2 C2 C1 C6 -179.1(5) . . . . ?
C20 N3 C19 C18 -174.8(7) . . . . ?
Mn1 N3 C19 C18 -44.9(8) . . . . ?
N2 C17 C16 C15 -63.4(10) . . . . ?
C17 N2 C18 C19 -170.5(7) . . . . ?
Mn1 N2 C18 C19 -40.0(8) . . . . ?
N3 C19 C18 N2 58.2(9) . . . . ?
N4 C22 C21 C20 68.7(10) . . . . ?
C7 N1 C15 C16 96.5(9) . . . . ?
Mn1 N1 C15 C16 -73.8(8) . . . . ?
C17 C16 C15 N1 67.9(9) . . . . ?
C13 C12 C11 C10 1.3(11) . . . . ?
C13 C12 C11 I4 -176.6(5) . . . . ?
C26 C25 C24 C23 0.9(13) . . . . ?
C28 C23 C24 C25 0.5(12) . . . . ?
B1 C23 C24 C25 -177.6(7) . . . . ?
C19 N3 C20 C21 179.2(8) . . . . ?
Mn1 N3 C20 C21 55.1(9) . . . . ?
C22 C21 C20 N3 -64.6(11) . . . . ?
C24 C23 B1 C29B 92.4(15) . . . . ?
C28 C23 B1 C29B -85.5(15) . . . . ?
C24 C23 B1 C35B -26.2(13) . . . . ?
C28 C23 B1 C35B 155.9(11) . . . . ?
C24 C23 B1 C41A -158.0(8) . . . . ?
C28 C23 B1 C41A 24.0(9) . . . . ?
C24 C23 B1 C41B -136.4(8) . . . . ?
C28 C23 B1 C41B 45.6(9) . . . . ?
C24 C23 B1 C29A 86.8(14) . . . . ?
C28 C23 B1 C29A -91.2(14) . . . . ?
C24 C23 B1 C35A -25.7(12) . . . . ?
C28 C23 B1 C35A 156.3(10) . . . . ?
C12 C11 C10 C9 -1.3(11) . . . . ?
I4 C11 C10 C9 176.7(5) . . . . ?
C8 C9 C10 C11 -1.1(11) . . . . ?
I3 C9 C10 C11 177.9(5) . . . . ?
C23 B1 C29A C30A 145.9(17) . . . . ?
C41A B1 C29A C30A 34(2) . . . . ?
C35A B1 C29A C30A -100(2) . . . . ?
C23 B1 C29A C34A -38.9(17) . . . . ?
C41A B1 C29A C34A -151.3(12) . . . . ?
C35A B1 C29A C34A 75.1(19) . . . . ?
C34A C29A C30A C31A 0.0 . . . . ?
B1 C29A C30A C31A 175(3) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C29A 0.0 . . . . ?
C30A C29A C34A C33A 0.0 . . . . ?
B1 C29A C34A C33A -175(3) . . . . ?
C35B B1 C29B C30B -98(2) . . . . ?
C23 B1 C29B C30B 140.4(16) . . . . ?
C41B B1 C29B C30B 19(3) . . . . ?
C35B B1 C29B C34B 74(2) . . . . ?
C23 B1 C29B C34B -47(2) . . . . ?
C41B B1 C29B C34B -168.8(12) . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?
B1 C29B C30B C31B 172(3) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
B1 C29B C34B C33B -172(3) . . . . ?
C23 B1 C35A C36A -33.8(18) . . . . ?
C41A B1 C35A C36A 88.4(19) . . . . ?
C29A B1 C35A C36A -145.8(18) . . . . ?
C23 B1 C35A C40A 150.9(8) . . . . ?
C41A B1 C35A C40A -86.9(13) . . . . ?
C29A B1 C35A C40A 38.9(15) . . . . ?
C40A C35A C36A C37A 0.0 . . . . ?
B1 C35A C36A C37A -174.9(19) . . . . ?
C35A C36A C37A C38A 0.0 . . . . ?
C36A C37A C38A C39A 0.0 . . . . ?
C37A C38A C39A C40A 0.0 . . . . ?
C38A C39A C40A C35A 0.0 . . . . ?
C36A C35A C40A C39A 0.0 . . . . ?
B1 C35A C40A C39A 175.7(16) . . . . ?
C29B B1 C35B C36B -165.3(16) . . . . ?
C23 B1 C35B C36B -48.1(17) . . . . ?
C41B B1 C35B C36B 65.1(16) . . . . ?
C29B B1 C35B C40B 19.5(18) . . . . ?
C23 B1 C35B C40B 136.7(11) . . . . ?
C41B B1 C35B C40B -110.2(12) . . . . ?
C40B C35B C36B C37B 0.0 . . . . ?
B1 C35B C36B C37B -175.5(18) . . . . ?
C35B C36B C37B C38B 0.0 . . . . ?
C36B C37B C38B C39B 0.0 . . . . ?
C37B C38B C39B C40B 0.0 . . . . ?
C38B C39B C40B C35B 0.0 . . . . ?
C36B C35B C40B C39B 0.0 . . . . ?
B1 C35B C40B C39B 175.0(19) . . . . ?
C45A C42A C46A C41A 0.0 . . . . ?
C42A C46A C41A C43A 0.0 . . . . ?
C42A C46A C41A B1 -178.5(9) . . . . ?
C23 B1 C41A C43A -84.1(8) . . . . ?
C29A B1 C41A C43A 28.2(17) . . . . ?
C35A B1 C41A C43A 152.4(12) . . . . ?
C23 B1 C41A C46A 94.3(7) . . . . ?
C29A B1 C41A C46A -153.5(15) . . . . ?
C35A B1 C41A C46A -29.2(14) . . . . ?
C46A C41A C43A C44A 0.0 . . . . ?
B1 C41A C43A C44A 178.3(10) . . . . ?
C41A C43A C44A C45A 0.0 . . . . ?
C43A C44A C45A C42A 0.0 . . . . ?
C46A C42A C45A C44A 0.0 . . . . ?
C45B C42B C46B C41B 0.0 . . . . ?
C42B C46B C41B C43B 0.0 . . . . ?
C42B C46B C41B B1 -179.9(11) . . . . ?
C29B B1 C41B C46B -148.5(19) . . . . ?
C35B B1 C41B C46B -28.1(13) . . . . ?
C23 B1 C41B C46B 90.2(8) . . . . ?
C29B B1 C41B C43B 32(2) . . . . ?
C35B B1 C41B C43B 152.0(12) . . . . ?
C23 B1 C41B C43B -89.7(7) . . . . ?
C46B C41B C43B C44B 0.0 . . . . ?
B1 C41B C43B C44B 179.9(10) . . . . ?
C41B C43B C44B C45B 0.0 . . . . ?
C43B C44B C45B C42B 0.0 . . . . ?
C46B C42B C45B C44B 0.0 . . . . ?
