#------------------------------------------------------------------------------
#$Date: 2018-09-09 23:07:32 +0200 (dom 09 de sep de 2018) $
#$Revision: 210687 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/47/7104786.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_7104786
loop_
_publ_author_name
'Ongayi, Owendi'
'Fronczek, Frank R.'
'Vicente, M. Graça H.'
_publ_section_title
;
 Benzoylbiliverdins from chemical oxidation of dodeca-substituted
 porphyrins
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   18
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2298
_journal_page_last               2299
_journal_paper_doi               10.1039/b306586c
_journal_year                    2003
_chemical_compound_source        'local laboratory'
_chemical_formula_moiety
'C60 H52 N4 Ni O2, C H2 Cl2, C H4 O, 0.5 (H2 O)'
_chemical_formula_sum            'C62 H59 Cl2 N4 Ni O3.5'
_chemical_formula_weight         1045.74
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 101.90(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.426(13)
_cell_length_b                   13.713(13)
_cell_length_c                   23.955(19)
_cell_measurement_reflns_used    8252
_cell_measurement_temperature    100
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      2.5
_cell_volume                     5923(8)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et al., 1999)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_av_sigmaI/netI    0.113
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28976
_diffrn_reflns_theta_full        23.3
_diffrn_reflns_theta_max         23.3
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.58
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         7610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.192
_refine_ls_R_factor_gt           0.130
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.331
_refine_ls_wR_factor_ref         0.370
_reflns_number_gt                4441
_reflns_number_total             7610
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b306586c.txt
_cod_data_source_block           Compound4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c        '
_cod_original_formula_sum        'C62 H59 Cl2 N4 Ni O3.50'
_cod_database_code               7104786
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.67543(7) 0.52286(8) 0.16293(5) 0.0567(5) Uani 1 1 d . . .
O1 O 0.7076(6) 0.2967(5) 0.1709(3) 0.089(2) Uani 1 1 d . . .
O2 O 0.5799(4) 0.5390(4) 0.2438(3) 0.0682(19) Uani 1 1 d . . .
N21 N 0.6165(5) 0.4143(5) 0.1477(3) 0.060(2) Uani 1 1 d . . .
N22 N 0.6094(5) 0.5965(5) 0.1084(3) 0.0502(19) Uani 1 1 d . . .
N23 N 0.7578(5) 0.6011(5) 0.1637(3) 0.063(2) Uani 1 1 d . . .
N24 N 0.7196(5) 0.4730(5) 0.2337(3) 0.058(2) Uani 1 1 d . . .
C1 C 0.6404(8) 0.3189(8) 0.1563(4) 0.069(3) Uani 1 1 d . . .
C2 C 0.5754(7) 0.2544(7) 0.1429(4) 0.066(3) Uani 1 1 d . . .
C3 C 0.5152(7) 0.3072(7) 0.1245(3) 0.062(3) Uani 1 1 d . . .
C4 C 0.5413(6) 0.4101(6) 0.1245(3) 0.052(3) Uani 1 1 d . . .
C5 C 0.5004(7) 0.4932(6) 0.1022(4) 0.058(3) Uani 1 1 d . . .
C6 C 0.5358(6) 0.5832(6) 0.0953(3) 0.050(2) Uani 1 1 d . . .
C7 C 0.5006(6) 0.6726(6) 0.0691(3) 0.048(2) Uani 1 1 d . . .
C8 C 0.5544(6) 0.7388(6) 0.0686(3) 0.052(2) Uani 1 1 d . . .
C9 C 0.6258(6) 0.6911(6) 0.0928(3) 0.051(2) Uani 1 1 d . . .
C10 C 0.6972(6) 0.7274(6) 0.0988(4) 0.057(3) Uani 1 1 d . . .
C11 C 0.7621(6) 0.6738(7) 0.1258(4) 0.059(3) Uani 1 1 d . . .
C12 C 0.8372(6) 0.6880(7) 0.1202(4) 0.062(3) Uani 1 1 d . . .
C13 C 0.8787(6) 0.6176(8) 0.1550(4) 0.067(3) Uani 1 1 d . . .
C14 C 0.8296(6) 0.5649(7) 0.1839(4) 0.061(3) Uani 1 1 d . . .
C15 C 0.8465(6) 0.4966(7) 0.2270(4) 0.065(3) Uani 1 1 d . . .
C16 C 0.7940(7) 0.4549(7) 0.2539(4) 0.064(3) Uani 1 1 d . . .
C17 C 0.8027(7) 0.4010(7) 0.3076(4) 0.069(3) Uani 1 1 d . . .
C18 C 0.7315(7) 0.3903(7) 0.3173(4) 0.064(3) Uani 1 1 d . . .
C19 C 0.6819(6) 0.4352(7) 0.2705(4) 0.060(3) Uani 1 1 d . . .
C20 C 0.6026(6) 0.4579(6) 0.2621(4) 0.053(2) Uani 1 1 d . . .
C21 C 0.5794(9) 0.1442(7) 0.1476(4) 0.095(5) Uani 1 1 d . . .
H21A H 0.6229 0.1206 0.1332 0.114 Uiso 1 1 calc R . .
H21B H 0.5862 0.1251 0.1882 0.114 Uiso 1 1 calc R . .
C22 C 0.5132(10) 0.0990(8) 0.1156(5) 0.106(5) Uani 1 1 d . . .
H22A H 0.5110 0.0300 0.1273 0.127 Uiso 1 1 calc R . .
H22B H 0.5137 0.1007 0.0743 0.127 Uiso 1 1 calc R . .
C23 C 0.4451(9) 0.1544(8) 0.1268(5) 0.098(5) Uani 1 1 d . . .
H23A H 0.4456 0.1520 0.1682 0.117 Uiso 1 1 calc R . .
H23B H 0.3998 0.1203 0.1069 0.117 Uiso 1 1 calc R . .
C24 C 0.4404(8) 0.2645(7) 0.1072(4) 0.087(4) Uani 1 1 d . . .
H24A H 0.4232 0.2688 0.0653 0.105 Uiso 1 1 calc R . .
H24B H 0.4048 0.3004 0.1255 0.105 Uiso 1 1 calc R . .
C25 C 0.4197(6) 0.6940(6) 0.0474(4) 0.056(3) Uani 1 1 d . . .
H25A H 0.3973 0.6415 0.0211 0.068 Uiso 1 1 calc R . .
H25B H 0.3941 0.6951 0.0799 0.068 Uiso 1 1 calc R . .
C26 C 0.4089(7) 0.7898(6) 0.0171(4) 0.076(3) Uani 1 1 d . . .
H26A H 0.4191 0.7822 -0.0217 0.091 Uiso 1 1 calc R . .
H26B H 0.3567 0.8107 0.0130 0.091 Uiso 1 1 calc R . .
C27 C 0.4585(7) 0.8661(7) 0.0483(5) 0.078(3) Uani 1 1 d . . .
H27A H 0.4491 0.8726 0.0873 0.094 Uiso 1 1 calc R . .
H27B H 0.4470 0.9295 0.0287 0.094 Uiso 1 1 calc R . .
C28 C 0.5407(6) 0.8421(6) 0.0520(4) 0.056(3) Uani 1 1 d . . .
H28A H 0.5540 0.8539 0.0146 0.067 Uiso 1 1 calc R . .
H28B H 0.5719 0.8848 0.0806 0.067 Uiso 1 1 calc R . .
C29 C 0.8683(7) 0.7537(8) 0.0783(5) 0.076(3) Uani 1 1 d . . .
H29A H 0.8461 0.7349 0.0386 0.091 Uiso 1 1 calc R . .
H29B H 0.8553 0.8226 0.0838 0.091 Uiso 1 1 calc R . .
C30 C 0.9504(7) 0.7432(9) 0.0884(5) 0.087(4) Uani 1 1 d . . .
H30A H 0.9731 0.7848 0.1212 0.105 Uiso 1 1 calc R . .
H30B H 0.9677 0.7675 0.0545 0.105 Uiso 1 1 calc R . .
C31 C 0.9770(7) 0.6406(10) 0.1002(5) 0.097(4) Uani 1 1 d . . .
H31A H 1.0314 0.6382 0.1032 0.116 Uiso 1 1 calc R . .
H31B H 0.9535 0.5982 0.0681 0.116 Uiso 1 1 calc R . .
C32 C 0.9582(7) 0.6028(9) 0.1554(5) 0.083(3) Uani 1 1 d . . .
H32A H 0.9702 0.5324 0.1596 0.100 Uiso 1 1 calc R . .
H32B H 0.9885 0.6376 0.1883 0.100 Uiso 1 1 calc R . .
C33 C 0.8704(7) 0.3732(9) 0.3499(4) 0.084(4) Uani 1 1 d . . .
H33A H 0.8972 0.4328 0.3658 0.101 Uiso 1 1 calc R . .
H33B H 0.9037 0.3349 0.3307 0.101 Uiso 1 1 calc R . .
C34 C 0.8506(8) 0.3128(12) 0.3982(5) 0.116(5) Uani 1 1 d . . .
H34A H 0.8431 0.2442 0.3854 0.140 Uiso 1 1 calc R . .
H34B H 0.8930 0.3142 0.4312 0.140 Uiso 1 1 calc R . .
C35 C 0.7843(7) 0.3458(10) 0.4172(5) 0.095(4) Uani 1 1 d . . .
H35A H 0.7940 0.4118 0.4339 0.114 Uiso 1 1 calc R . .
H35B H 0.7756 0.3018 0.4480 0.114 Uiso 1 1 calc R . .
C36 C 0.7153(6) 0.3495(7) 0.3721(4) 0.071(3) Uani 1 1 d . . .
H36A H 0.6781 0.3910 0.3851 0.085 Uiso 1 1 calc R . .
H36B H 0.6944 0.2831 0.3651 0.085 Uiso 1 1 calc R . .
C37 C 0.4183(6) 0.4832(6) 0.0861(4) 0.058(3) Uani 1 1 d . . .
C38 C 0.3767(8) 0.4970(9) 0.1269(4) 0.087(4) Uani 1 1 d . . .
H38 H 0.3997 0.5154 0.1647 0.105 Uiso 1 1 calc R . .
C39 C 0.2998(9) 0.4835(14) 0.1118(6) 0.139(7) Uani 1 1 d . . .
H39 H 0.2708 0.4917 0.1401 0.166 Uiso 1 1 calc R . .
C40 C 0.2649(9) 0.4587(11) 0.0568(7) 0.119(5) Uani 1 1 d . . .
H40 H 0.2128 0.4481 0.0473 0.143 Uiso 1 1 calc R . .
C41 C 0.3084(9) 0.4497(8) 0.0156(5) 0.091(4) Uani 1 1 d . . .
H41 H 0.2856 0.4362 -0.0230 0.109 Uiso 1 1 calc R . .
C42 C 0.3839(7) 0.4602(6) 0.0307(4) 0.065(3) Uani 1 1 d . . .
H42 H 0.4131 0.4516 0.0027 0.078 Uiso 1 1 calc R . .
C43 C 0.7094(6) 0.8246(7) 0.0765(4) 0.063(3) Uani 1 1 d . . .
C44 C 0.7029(6) 0.8422(7) 0.0190(4) 0.070(3) Uani 1 1 d . . .
H44 H 0.6871 0.7921 -0.0081 0.084 Uiso 1 1 calc R . .
C45 C 0.7202(7) 0.9372(8) 0.0009(5) 0.086(4) Uani 1 1 d . . .
H45 H 0.7157 0.9504 -0.0386 0.103 Uiso 1 1 calc R . .
C46 C 0.7435(7) 1.0102(7) 0.0406(5) 0.075(3) Uani 1 1 d . . .
H46 H 0.7569 1.0724 0.0285 0.090 Uiso 1 1 calc R . .
C47 C 0.7469(7) 0.9924(7) 0.0962(5) 0.072(3) Uani 1 1 d . . .
H47 H 0.7604 1.0436 0.1230 0.086 Uiso 1 1 calc R . .
C48 C 0.7312(6) 0.9013(7) 0.1149(4) 0.066(3) Uani 1 1 d . . .
H48 H 0.7354 0.8903 0.1546 0.079 Uiso 1 1 calc R . .
C49 C 0.9254(7) 0.4715(9) 0.2503(5) 0.076(3) Uani 1 1 d . . .
C50 C 0.9723(8) 0.5334(11) 0.2900(5) 0.099(4) Uani 1 1 d . . .
H50 H 0.9550 0.5937 0.3018 0.119 Uiso 1 1 calc R . .
C51 C 1.0491(9) 0.4998(12) 0.3121(6) 0.107(4) Uani 1 1 d . . .
H51 H 1.0825 0.5374 0.3392 0.129 Uiso 1 1 calc R . .
C52 C 1.0713(8) 0.4123(13) 0.2923(6) 0.103(4) Uani 1 1 d . . .
H52 H 1.1214 0.3922 0.3049 0.124 Uiso 1 1 calc R . .
C53 C 1.0241(9) 0.3531(11) 0.2551(7) 0.100(4) Uani 1 1 d . . .
H53 H 1.0414 0.2924 0.2439 0.120 Uiso 1 1 calc R . .
C54 C 0.9530(7) 0.3808(9) 0.2343(5) 0.085(3) Uani 1 1 d . . .
H54 H 0.9210 0.3391 0.2086 0.102 Uiso 1 1 calc R . .
C55 C 0.5481(6) 0.3868(6) 0.2757(3) 0.057(3) Uani 1 1 d . . .
C56 C 0.5651(7) 0.2867(6) 0.2813(4) 0.066(3) Uani 1 1 d . . .
H56 H 0.6133 0.2636 0.2798 0.079 Uiso 1 1 calc R . .
C57 C 0.5099(8) 0.2227(8) 0.2889(4) 0.073(3) Uani 1 1 d . . .
H57 H 0.5207 0.1551 0.2940 0.088 Uiso 1 1 calc R . .
C58 C 0.4390(7) 0.2562(8) 0.2892(4) 0.065(3) Uani 1 1 d . . .
H58 H 0.4011 0.2113 0.2933 0.079 Uiso 1 1 calc R . .
C59 C 0.4233(7) 0.3533(8) 0.2838(4) 0.072(3) Uani 1 1 d . . .
H59 H 0.3748 0.3756 0.2849 0.086 Uiso 1 1 calc R . .
C60 C 0.4763(7) 0.4185(7) 0.2767(4) 0.066(3) Uani 1 1 d . . .
H60 H 0.4644 0.4859 0.2724 0.080 Uiso 1 1 calc R . .
Cl1 Cl 0.7856(3) 0.7865(4) 0.2758(2) 0.1569(18) Uani 1 1 d . . .
Cl2 Cl 0.7758(5) 0.6612(6) 0.3704(3) 0.252(4) Uani 1 1 d . . .
C1S C 0.7536(13) 0.6958(12) 0.3089(7) 0.163(8) Uani 1 1 d . . .
H1S1 H 0.6996 0.7080 0.3031 0.195 Uiso 1 1 calc R . .
H1S2 H 0.7589 0.6374 0.2858 0.195 Uiso 1 1 calc R . .
O2S O 0.1833(9) 0.6719(10) 0.3099(6) 0.061(4) Uani 0.42 1 d P . .
C2S C 0.1638(13) 0.6478(14) 0.2481(9) 0.098(7) Uani 0.63 1 d P . .
O3S O 0.242(4) 0.611(3) 0.2323(12) 0.28(4) Uani 0.37 1 d P . .
C3S C 0.285(2) 0.552(3) 0.2529(13) 0.085(9) Uani 0.37 1 d P . .
O4S O 0.170(4) 0.588(3) 0.207(2) 0.13(2) Uani 0.21 1 d P . .
O5S O 0.188(2) 0.854(2) 0.4271(15) 0.112(11) Uiso 0.25 1 d P . .
O6S O 0.1775(17) 0.7386(19) 0.3701(12) 0.078(8) Uiso 0.25 1 d P . .
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'
Ni Ni 0.3393 1.1124 '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'
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
N21 Ni1 N24 90.7(3) . . ?
N21 Ni1 N23 157.0(3) . . ?
N24 Ni1 N23 90.0(4) . . ?
N21 Ni1 N22 91.5(4) . . ?
N24 Ni1 N22 158.6(3) . . ?
N23 Ni1 N22 96.1(4) . . ?
C1 N21 C4 106.5(9) . . ?
C1 N21 Ni1 125.5(9) . . ?
C4 N21 Ni1 128.0(6) . . ?
C6 N22 C9 109.1(7) . . ?
C6 N22 Ni1 124.6(6) . . ?
C9 N22 Ni1 122.5(7) . . ?
C11 N23 C14 108.0(8) . . ?
C11 N23 Ni1 125.2(7) . . ?
C14 N23 Ni1 120.7(6) . . ?
C19 N24 C16 108.2(8) . . ?
C19 N24 Ni1 123.9(8) . . ?
C16 N24 Ni1 127.3(6) . . ?
O1 C1 N21 122.6(11) . . ?
O1 C1 C2 128.9(10) . . ?
N21 C1 C2 108.5(11) . . ?
C3 C2 C1 109.4(10) . . ?
C3 C2 C21 126.5(11) . . ?
C1 C2 C21 124.0(12) . . ?
C2 C3 C24 123.2(10) . . ?
C2 C3 C4 105.7(10) . . ?
C24 C3 C4 131.1(10) . . ?
N21 C4 C5 122.2(8) . . ?
N21 C4 C3 109.6(8) . . ?
C5 C4 C3 128.2(11) . . ?
C4 C5 C6 121.6(10) . . ?
C4 C5 C37 117.4(8) . . ?
C6 C5 C37 121.1(8) . . ?
N22 C6 C5 123.9(8) . . ?
N22 C6 C7 108.9(8) . . ?
C5 C6 C7 127.1(10) . . ?
C8 C7 C6 107.8(9) . . ?
C8 C7 C25 123.1(8) . . ?
C6 C7 C25 129.1(8) . . ?
C7 C8 C9 107.3(8) . . ?
C7 C8 C28 124.2(9) . . ?
C9 C8 C28 128.3(9) . . ?
C10 C9 N22 123.9(9) . . ?
C10 C9 C8 129.1(8) . . ?
N22 C9 C8 107.0(8) . . ?
C9 C10 C11 123.1(8) . . ?
C9 C10 C43 120.0(9) . . ?
C11 C10 C43 116.9(9) . . ?
N23 C11 C12 110.6(9) . . ?
N23 C11 C10 121.1(9) . . ?
C12 C11 C10 128.2(9) . . ?
C13 C12 C11 105.8(8) . . ?
C13 C12 C29 124.1(10) . . ?
C11 C12 C29 129.5(10) . . ?
C12 C13 C14 108.3(10) . . ?
C12 C13 C32 121.3(9) . . ?
C14 C13 C32 130.3(10) . . ?
C15 C14 N23 123.2(9) . . ?
C15 C14 C13 129.3(10) . . ?
N23 C14 C13 107.3(8) . . ?
C14 C15 C16 123.7(10) . . ?
C14 C15 C49 119.2(9) . . ?
C16 C15 C49 116.8(9) . . ?
N24 C16 C15 119.9(9) . . ?
N24 C16 C17 108.7(9) . . ?
C15 C16 C17 130.9(11) . . ?
C18 C17 C16 105.4(9) . . ?
C18 C17 C33 123.2(9) . . ?
C16 C17 C33 130.8(11) . . ?
C17 C18 C19 107.1(8) . . ?
C17 C18 C36 123.2(9) . . ?
C19 C18 C36 129.2(10) . . ?
N24 C19 C18 110.5(10) . . ?
N24 C19 C20 117.8(8) . . ?
C18 C19 C20 130.9(9) . . ?
O2 C20 C19 119.7(8) . . ?
O2 C20 C55 118.3(9) . . ?
C19 C20 C55 122.1(8) . . ?
C22 C21 C2 111.6(11) . . ?
C22 C21 H21A 109.3 . . ?
C2 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C2 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 109.0(10) . . ?
C21 C22 H22A 109.9 . . ?
C23 C22 H22A 109.9 . . ?
C21 C22 H22B 109.9 . . ?
C23 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 C24 114.7(11) . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C3 C24 C23 107.7(10) . . ?
C3 C24 H24A 110.2 . . ?
C23 C24 H24A 110.2 . . ?
C3 C24 H24B 110.2 . . ?
C23 C24 H24B 110.2 . . ?
H24A C24 H24B 108.5 . . ?
C26 C25 C7 111.2(8) . . ?
C26 C25 H25A 109.4 . . ?
C7 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C7 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 C26 C25 111.6(9) . . ?
C27 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 108.0 . . ?
C26 C27 C28 112.1(9) . . ?
C26 C27 H27A 109.2 . . ?
C28 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C28 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C8 C28 C27 109.5(8) . . ?
C8 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
C8 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C12 109.8(9) . . ?
C30 C29 H29A 109.7 . . ?
C12 C29 H29A 109.7 . . ?
C30 C29 H29B 109.7 . . ?
C12 C29 H29B 109.7 . . ?
H29A C29 H29B 108.2 . . ?
C29 C30 C31 113.8(10) . . ?
C29 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
C29 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 C32 111.1(10) . . ?
C30 C31 H31A 109.4 . . ?
C32 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
C32 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C13 C32 C31 110.4(10) . . ?
C13 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C13 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C17 C33 C34 111.0(11) . . ?
C17 C33 H33A 109.4 . . ?
C34 C33 H33A 109.4 . . ?
C17 C33 H33B 109.5 . . ?
C34 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C35 C34 C33 114.4(11) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.6 . . ?
C35 C34 H34B 108.6 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 115.3(10) . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 C18 110.6(10) . . ?
C35 C36 H36A 109.5 . . ?
C18 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C18 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C42 120.1(11) . . ?
C38 C37 C5 119.4(9) . . ?
C42 C37 C5 120.6(9) . . ?
C37 C38 C39 118.8(11) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C40 C39 C38 121.6(12) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 118.2(14) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 H40 120.9 . . ?
C42 C41 C40 120.1(12) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 121.1(10) . . ?
C41 C42 H42 119.4 . . ?
C37 C42 H42 119.4 . . ?
C44 C43 C48 118.6(8) . . ?
C44 C43 C10 122.2(9) . . ?
C48 C43 C10 119.2(8) . . ?
C43 C44 C45 119.0(9) . . ?
C43 C44 H44 120.5 . . ?
C45 C44 H44 120.5 . . ?
C46 C45 C44 120.4(9) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 119.6(9) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C46 C47 C48 121.2(9) . . ?
C46 C47 H47 119.4 . . ?
C48 C47 H47 119.4 . . ?
C47 C48 C43 121.2(9) . . ?
C47 C48 H48 119.4 . . ?
C43 C48 H48 119.4 . . ?
C50 C49 C54 119.9(12) . . ?
C50 C49 C15 121.6(11) . . ?
C54 C49 C15 118.4(11) . . ?
C49 C50 C51 117.2(13) . . ?
C49 C50 H50 121.4 . . ?
C51 C50 H50 121.4 . . ?
C52 C51 C50 118.5(14) . . ?
C52 C51 H51 120.8 . . ?
C50 C51 H51 120.7 . . ?
C53 C52 C51 122.8(14) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C54 C53 C52 120.5(14) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C53 C54 C49 121.0(13) . . ?
C53 C54 H54 119.5 . . ?
C49 C54 H54 119.5 . . ?
C60 C55 C56 119.7(10) . . ?
C60 C55 C20 119.0(8) . . ?
C56 C55 C20 120.9(10) . . ?
C57 C56 C55 118.4(11) . . ?
C57 C56 H56 120.8 . . ?
C55 C56 H56 120.8 . . ?
C56 C57 C58 120.6(10) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
C59 C58 C57 120.3(10) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 120.8(12) . . ?
C60 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C59 C60 C55 120.2(10) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
Cl2 C1S Cl1 130.5(14) . . ?
Cl2 C1S H1S1 104.6 . . ?
Cl1 C1S H1S1 104.6 . . ?
Cl2 C1S H1S2 104.6 . . ?
Cl1 C1S H1S2 104.6 . . ?
H1S1 C1S H1S2 105.7 . . ?
C2S O2S O6S 154.7(17) . . ?
O4S C2S O2S 148(3) . . ?
O4S C2S O3S 54(3) . . ?
O2S C2S O3S 104.7(19) . . ?
C3S O3S O4S 122(6) . . ?
C3S O3S C2S 132(5) . . ?
O4S O3S C2S 50(3) . . ?
C2S O4S O3S 76(4) . . ?
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
Ni1 N21 1.835(8) . ?
Ni1 N24 1.853(8) . ?
Ni1 N23 1.856(8) . ?
Ni1 N22 1.884(7) . ?
O1 C1 1.253(14) . ?
O2 C20 1.235(10) . ?
N21 C1 1.382(12) . ?
N21 C4 1.383(12) . ?
N22 C6 1.341(12) . ?
N22 C9 1.400(11) . ?
N23 C11 1.361(11) . ?
N23 C14 1.403(12) . ?
N24 C19 1.334(11) . ?
N24 C16 1.379(13) . ?
C1 C2 1.470(16) . ?
C2 C3 1.322(14) . ?
C2 C21 1.515(14) . ?
C3 C24 1.477(16) . ?
C3 C4 1.492(12) . ?
C4 C5 1.409(13) . ?
C5 C6 1.421(13) . ?
C5 C37 1.488(15) . ?
C6 C7 1.467(12) . ?
C7 C8 1.346(12) . ?
C7 C25 1.502(13) . ?
C8 C9 1.476(13) . ?
C8 C28 1.479(12) . ?
C9 C10 1.386(13) . ?
C10 C11 1.439(14) . ?
C10 C43 1.471(12) . ?
C11 C12 1.431(14) . ?
C12 C13 1.395(14) . ?
C12 C29 1.545(13) . ?
C13 C14 1.441(13) . ?
C13 C32 1.478(15) . ?
C14 C15 1.381(13) . ?
C15 C16 1.391(14) . ?
C15 C49 1.487(15) . ?
C16 C17 1.462(13) . ?
C17 C18 1.387(14) . ?
C17 C33 1.486(15) . ?
C18 C19 1.432(14) . ?
C18 C36 1.510(13) . ?
C19 C20 1.466(14) . ?
C20 C55 1.485(13) . ?
C21 C22 1.440(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.54(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.578(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.495(12) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.486(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.533(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.488(16) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.498(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.460(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.490(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.373(14) . ?
C37 C42 1.385(13) . ?
C38 C39 1.402(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.384(19) . ?
C39 H39 0.9500 . ?
C40 C41 1.402(18) . ?
C40 H40 0.9500 . ?
C41 C42 1.370(16) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.378(13) . ?
C43 C48 1.400(13) . ?
C44 C45 1.430(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(15) . ?
C45 H45 0.9500 . ?
C46 C47 1.342(14) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.426(17) . ?
C49 C54 1.425(16) . ?
C50 C51 1.478(19) . ?
C50 H50 0.9500 . ?
C51 C52 1.382(19) . ?
C51 H51 0.9500 . ?
C52 C53 1.374(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.358(17) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.398(14) . ?
C55 C56 1.409(12) . ?
C56 C57 1.384(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.386(15) . ?
C57 H57 0.9500 . ?
C58 C59 1.363(14) . ?
C58 H58 0.9500 . ?
C59 C60 1.360(14) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
Cl1 C1S 1.650(15) . ?
Cl2 C1S 1.520(16) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
O2S C2S 1.49(3) . ?
O2S O6S 1.73(3) . ?
C2S O4S 1.31(5) . ?
C2S O3S 1.64(6) . ?
O3S C3S 1.17(4) . ?
O3S O4S 1.37(8) . ?
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
N24 Ni1 N21 C1 -46.6(7) . . . . ?
N23 Ni1 N21 C1 45.2(12) . . . . ?
N22 Ni1 N21 C1 154.7(7) . . . . ?
N24 Ni1 N21 C4 135.1(7) . . . . ?
N23 Ni1 N21 C4 -133.1(9) . . . . ?
N22 Ni1 N21 C4 -23.5(7) . . . . ?
N21 Ni1 N22 C6 31.6(7) . . . . ?
N24 Ni1 N22 C6 -64.2(12) . . . . ?
N23 Ni1 N22 C6 -170.1(6) . . . . ?
N21 Ni1 N22 C9 -172.8(7) . . . . ?
N24 Ni1 N22 C9 91.4(12) . . . . ?
N23 Ni1 N22 C9 -14.6(7) . . . . ?
N21 Ni1 N23 C11 97.9(11) . . . . ?
N24 Ni1 N23 C11 -170.2(8) . . . . ?
N22 Ni1 N23 C11 -10.8(8) . . . . ?
N21 Ni1 N23 C14 -51.2(12) . . . . ?
N24 Ni1 N23 C14 40.7(7) . . . . ?
N22 Ni1 N23 C14 -159.9(7) . . . . ?
N21 Ni1 N24 C19 -47.7(7) . . . . ?
N23 Ni1 N24 C19 155.2(7) . . . . ?
N22 Ni1 N24 C19 48.2(13) . . . . ?
N21 Ni1 N24 C16 121.9(8) . . . . ?
N23 Ni1 N24 C16 -35.1(8) . . . . ?
N22 Ni1 N24 C16 -142.1(9) . . . . ?
C4 N21 C1 O1 171.8(8) . . . . ?
Ni1 N21 C1 O1 -6.7(12) . . . . ?
C4 N21 C1 C2 -5.7(9) . . . . ?
Ni1 N21 C1 C2 175.8(6) . . . . ?
O1 C1 C2 C3 -174.5(9) . . . . ?
N21 C1 C2 C3 2.8(10) . . . . ?
O1 C1 C2 C21 3.1(15) . . . . ?
N21 C1 C2 C21 -179.6(8) . . . . ?
C1 C2 C3 C24 179.8(8) . . . . ?
C21 C2 C3 C24 2.4(14) . . . . ?
C1 C2 C3 C4 1.1(9) . . . . ?
C21 C2 C3 C4 -176.4(8) . . . . ?
C1 N21 C4 C5 -170.1(7) . . . . ?
Ni1 N21 C4 C5 8.4(11) . . . . ?
C1 N21 C4 C3 6.4(9) . . . . ?
Ni1 N21 C4 C3 -175.1(5) . . . . ?
C2 C3 C4 N21 -4.7(9) . . . . ?
C24 C3 C4 N21 176.7(9) . . . . ?
C2 C3 C4 C5 171.5(8) . . . . ?
C24 C3 C4 C5 -7.1(14) . . . . ?
N21 C4 C5 C6 8.4(12) . . . . ?
C3 C4 C5 C6 -167.4(8) . . . . ?
N21 C4 C5 C37 -171.4(7) . . . . ?
C3 C4 C5 C37 12.8(12) . . . . ?
C9 N22 C6 C5 176.0(7) . . . . ?
Ni1 N22 C6 C5 -25.7(10) . . . . ?
C9 N22 C6 C7 0.5(8) . . . . ?
Ni1 N22 C6 C7 158.9(5) . . . . ?
C4 C5 C6 N22 0.8(12) . . . . ?
C37 C5 C6 N22 -179.4(7) . . . . ?
C4 C5 C6 C7 175.5(8) . . . . ?
C37 C5 C6 C7 -4.8(12) . . . . ?
N22 C6 C7 C8 -1.6(9) . . . . ?
C5 C6 C7 C8 -176.9(7) . . . . ?
N22 C6 C7 C25 -179.6(7) . . . . ?
C5 C6 C7 C25 5.1(13) . . . . ?
C6 C7 C8 C9 2.0(9) . . . . ?
C25 C7 C8 C9 -179.9(7) . . . . ?
C6 C7 C8 C28 -172.3(7) . . . . ?
C25 C7 C8 C28 5.9(12) . . . . ?
C6 N22 C9 C10 -177.6(7) . . . . ?
Ni1 N22 C9 C10 23.5(11) . . . . ?
C6 N22 C9 C8 0.7(8) . . . . ?
Ni1 N22 C9 C8 -158.2(5) . . . . ?
C7 C8 C9 C10 176.4(8) . . . . ?
C28 C8 C9 C10 -9.6(14) . . . . ?
C7 C8 C9 N22 -1.7(9) . . . . ?
C28 C8 C9 N22 172.2(7) . . . . ?
N22 C9 C10 C11 -5.0(13) . . . . ?
C8 C9 C10 C11 177.1(8) . . . . ?
N22 C9 C10 C43 174.5(7) . . . . ?
C8 C9 C10 C43 -3.4(13) . . . . ?
C14 N23 C11 C12 -0.4(10) . . . . ?
Ni1 N23 C11 C12 -152.7(6) . . . . ?
C14 N23 C11 C10 -178.2(8) . . . . ?
Ni1 N23 C11 C10 29.4(11) . . . . ?
C9 C10 C11 N23 -22.8(13) . . . . ?
C43 C10 C11 N23 157.6(8) . . . . ?
C9 C10 C11 C12 159.8(9) . . . . ?
C43 C10 C11 C12 -19.8(13) . . . . ?
N23 C11 C12 C13 2.4(10) . . . . ?
C10 C11 C12 C13 180.0(9) . . . . ?
N23 C11 C12 C29 172.9(9) . . . . ?
C10 C11 C12 C29 -9.4(15) . . . . ?
C11 C12 C13 C14 -3.3(10) . . . . ?
C29 C12 C13 C14 -174.6(9) . . . . ?
C11 C12 C13 C32 173.3(9) . . . . ?
C29 C12 C13 C32 2.1(15) . . . . ?
C11 N23 C14 C15 173.8(9) . . . . ?
Ni1 N23 C14 C15 -32.3(12) . . . . ?
C11 N23 C14 C13 -1.7(10) . . . . ?
Ni1 N23 C14 C13 152.1(6) . . . . ?
C12 C13 C14 C15 -172.0(10) . . . . ?
C32 C13 C14 C15 11.8(18) . . . . ?
C12 C13 C14 N23 3.2(11) . . . . ?
C32 C13 C14 N23 -173.0(10) . . . . ?
N23 C14 C15 C16 1.6(16) . . . . ?
C13 C14 C15 C16 176.0(10) . . . . ?
N23 C14 C15 C49 -172.7(9) . . . . ?
C13 C14 C15 C49 1.8(17) . . . . ?
C19 N24 C16 C15 -172.4(9) . . . . ?
Ni1 N24 C16 C15 16.6(13) . . . . ?
C19 N24 C16 C17 0.3(10) . . . . ?
Ni1 N24 C16 C17 -170.7(6) . . . . ?
C14 C15 C16 N24 7.3(15) . . . . ?
C49 C15 C16 N24 -178.3(9) . . . . ?
C14 C15 C16 C17 -163.6(10) . . . . ?
C49 C15 C16 C17 10.8(16) . . . . ?
N24 C16 C17 C18 -0.7(11) . . . . ?
C15 C16 C17 C18 171.0(10) . . . . ?
N24 C16 C17 C33 -172.3(10) . . . . ?
C15 C16 C17 C33 -0.7(18) . . . . ?
C16 C17 C18 C19 0.8(11) . . . . ?
C33 C17 C18 C19 173.2(9) . . . . ?
C16 C17 C18 C36 -172.2(9) . . . . ?
C33 C17 C18 C36 0.3(16) . . . . ?
C16 N24 C19 C18 0.2(10) . . . . ?
Ni1 N24 C19 C18 171.6(6) . . . . ?
C16 N24 C19 C20 171.2(8) . . . . ?
Ni1 N24 C19 C20 -17.4(11) . . . . ?
C17 C18 C19 N24 -0.7(11) . . . . ?
C36 C18 C19 N24 171.8(9) . . . . ?
C17 C18 C19 C20 -170.1(9) . . . . ?
C36 C18 C19 C20 2.3(17) . . . . ?
N24 C19 C20 O2 -34.9(12) . . . . ?
C18 C19 C20 O2 133.9(10) . . . . ?
N24 C19 C20 C55 145.9(8) . . . . ?
C18 C19 C20 C55 -45.3(14) . . . . ?
C3 C2 C21 C22 15.4(15) . . . . ?
C1 C2 C21 C22 -161.7(10) . . . . ?
C2 C21 C22 C23 -44.4(13) . . . . ?
C21 C22 C23 C24 62.2(12) . . . . ?
C2 C3 C24 C23 11.4(13) . . . . ?
C4 C3 C24 C23 -170.1(9) . . . . ?
C22 C23 C24 C3 -43.2(12) . . . . ?
C8 C7 C25 C26 9.7(11) . . . . ?
C6 C7 C25 C26 -172.6(8) . . . . ?
C7 C25 C26 C27 -43.1(12) . . . . ?
C25 C26 C27 C28 63.4(12) . . . . ?
C7 C8 C28 C27 12.0(11) . . . . ?
C9 C8 C28 C27 -161.0(8) . . . . ?
C26 C27 C28 C8 -45.6(11) . . . . ?
C13 C12 C29 C30 -10.3(14) . . . . ?
C11 C12 C29 C30 -179.3(9) . . . . ?
C12 C29 C30 C31 40.3(12) . . . . ?
C29 C30 C31 C32 -63.9(14) . . . . ?
C12 C13 C32 C31 -22.4(14) . . . . ?
C14 C13 C32 C31 153.4(11) . . . . ?
C30 C31 C32 C13 51.7(14) . . . . ?
C18 C17 C33 C34 12.1(16) . . . . ?
C16 C17 C33 C34 -177.5(11) . . . . ?
C17 C33 C34 C35 -39.7(17) . . . . ?
C33 C34 C35 C36 57.3(18) . . . . ?
C34 C35 C36 C18 -41.6(15) . . . . ?
C17 C18 C36 C35 13.5(14) . . . . ?
C19 C18 C36 C35 -157.9(10) . . . . ?
C4 C5 C37 C38 86.2(11) . . . . ?
C6 C5 C37 C38 -93.5(11) . . . . ?
C4 C5 C37 C42 -93.8(10) . . . . ?
C6 C5 C37 C42 86.4(11) . . . . ?
C42 C37 C38 C39 2.6(18) . . . . ?
C5 C37 C38 C39 -177.5(12) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C41 -2(3) . . . . ?
C39 C40 C41 C42 3(2) . . . . ?
C40 C41 C42 C37 -2.3(17) . . . . ?
C38 C37 C42 C41 -0.8(15) . . . . ?
C5 C37 C42 C41 179.2(9) . . . . ?
C9 C10 C43 C44 -74.9(13) . . . . ?
C11 C10 C43 C44 104.7(12) . . . . ?
C9 C10 C43 C48 107.8(11) . . . . ?
C11 C10 C43 C48 -72.7(12) . . . . ?
C48 C43 C44 C45 1.4(16) . . . . ?
C10 C43 C44 C45 -176.0(10) . . . . ?
C43 C44 C45 C46 0.3(18) . . . . ?
C44 C45 C46 C47 -2.7(19) . . . . ?
C45 C46 C47 C48 3.3(18) . . . . ?
C46 C47 C48 C43 -1.6(17) . . . . ?
C44 C43 C48 C47 -0.8(16) . . . . ?
C10 C43 C48 C47 176.7(10) . . . . ?
C14 C15 C49 C50 78.4(13) . . . . ?
C16 C15 C49 C50 -96.3(13) . . . . ?
C14 C15 C49 C54 -104.8(12) . . . . ?
C16 C15 C49 C54 80.6(12) . . . . ?
C54 C49 C50 C51 1.0(16) . . . . ?
C15 C49 C50 C51 177.8(9) . . . . ?
C49 C50 C51 C52 1.4(17) . . . . ?
C50 C51 C52 C53 -3(2) . . . . ?
C51 C52 C53 C54 3(2) . . . . ?
C52 C53 C54 C49 0.0(17) . . . . ?
C50 C49 C54 C53 -1.7(16) . . . . ?
C15 C49 C54 C53 -178.6(10) . . . . ?
O2 C20 C55 C60 -10.6(12) . . . . ?
C19 C20 C55 C60 168.5(8) . . . . ?
O2 C20 C55 C56 162.2(8) . . . . ?
C19 C20 C55 C56 -18.6(12) . . . . ?
C60 C55 C56 C57 -1.5(13) . . . . ?
C20 C55 C56 C57 -174.3(8) . . . . ?
C55 C56 C57 C58 2.1(13) . . . . ?
C56 C57 C58 C59 -2.1(14) . . . . ?
C57 C58 C59 C60 1.4(14) . . . . ?
C58 C59 C60 C55 -0.9(14) . . . . ?
C56 C55 C60 C59 0.9(13) . . . . ?
C20 C55 C60 C59 173.8(8) . . . . ?
O6S O2S C2S O4S -173(5) . . . . ?
O6S O2S C2S O3S 144(4) . . . . ?
O4S C2S O3S C3S -101(8) . . . . ?
O2S C2S O3S C3S 52(7) . . . . ?
O2S C2S O3S O4S 153(3) . . . . ?
O2S C2S O4S O3S -55(5) . . . . ?
C3S O3S O4S C2S 120(4) . . . . ?
