#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150121.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_7150121
loop_
_publ_author_name
'Wooi, Goh Yit'
'White, Jonathan M.'
_publ_section_title
;
 Structural manifestations of the cheletropic reaction.
;
_journal_issue                   6
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              972
_journal_page_last               974
_journal_paper_doi               10.1039/b417538g
_journal_volume                  3
_journal_year                    2005
_chemical_formula_sum            'C38 H26.5 N1.5 O'
_chemical_formula_weight         520.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 104.376(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.7668(18)
_cell_length_b                   10.7728(8)
_cell_length_c                   25.1640(18)
_cell_measurement_reflns_used    7638
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.21
_cell_volume                     5453.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14041
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.076
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         4789
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0807P)²+0.9702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1369
_reflns_number_gt                4195
_reflns_number_total             4789
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417538g-cryst.txt
_cod_data_source_block           jmwrg68
_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      'C2/c  '
_cod_original_formula_sum        'C38 H26.50 N1.50 O'
_cod_database_code               7150121
loop_
_symmetry_equiv_pos_as_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'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.13779(8) 0.27449(13) -0.01091(6) 0.0250(3) Uani 1 1 d . . .
H1 H 0.1722 0.3104 0.0170 0.030 Uiso 1 1 calc R . .
C1A C 0.07563(7) 0.24932(13) 0.00002(5) 0.0220(3) Uani 1 1 d . . .
C2 C 0.14955(8) 0.24809(14) -0.06102(6) 0.0291(4) Uani 1 1 d . . .
H2 H 0.1920 0.2645 -0.0674 0.035 Uiso 1 1 calc R . .
C3 C 0.09898(8) 0.19696(15) -0.10290(6) 0.0309(4) Uani 1 1 d . . .
H3 H 0.1063 0.1832 -0.1382 0.037 Uiso 1 1 calc R . .
C4 C 0.03907(8) 0.16684(14) -0.09280(6) 0.0276(3) Uani 1 1 d . . .
H4 H 0.0057 0.1300 -0.1212 0.033 Uiso 1 1 calc R . .
C4A C 0.02531(7) 0.18907(13) -0.04115(5) 0.0227(3) Uani 1 1 d . . .
C5 C -0.08316(7) 0.07295(14) -0.06553(6) 0.0254(3) Uani 1 1 d . . .
H5 H -0.0760 0.0536 -0.1004 0.030 Uiso 1 1 calc R . .
C5A C -0.03604(7) 0.14689(13) -0.02870(5) 0.0220(3) Uani 1 1 d . . .
C6 C -0.13898(7) 0.02846(13) -0.05208(6) 0.0269(3) Uani 1 1 d . . .
H6 H -0.1704 -0.0189 -0.0781 0.032 Uiso 1 1 calc R . .
C7 C -0.14997(7) 0.05233(13) -0.00038(6) 0.0253(3) Uani 1 1 d . . .
H7 H -0.1883 0.0200 0.0090 0.030 Uiso 1 1 calc R . .
C8 C -0.10507(7) 0.12277(13) 0.03679(5) 0.0218(3) Uani 1 1 d . . .
H8 H -0.1122 0.1376 0.0721 0.026 Uiso 1 1 calc R . .
C8A C -0.04848(7) 0.17352(12) 0.02329(5) 0.0205(3) Uani 1 1 d . . .
C9 C -0.00013(7) 0.24683(12) 0.06108(5) 0.0200(3) Uani 1 1 d . . .
C10 C 0.05933(7) 0.27928(12) 0.05087(5) 0.0206(3) Uani 1 1 d . . .
C11 C 0.10372(7) 0.33919(13) 0.10356(5) 0.0209(3) Uani 1 1 d . . .
C12 C 0.04476(7) 0.40148(13) 0.12142(5) 0.0207(3) Uani 1 1 d . . .
C13 C -0.00083(7) 0.28579(13) 0.12000(5) 0.0206(3) Uani 1 1 d . . .
C14 C 0.11478(7) 0.23435(13) 0.14673(5) 0.0207(3) Uani 1 1 d . . .
C15 C 0.17132(7) 0.16776(13) 0.17181(5) 0.0225(3) Uani 1 1 d . . .
H15 H 0.2130 0.1868 0.1645 0.027 Uiso 1 1 calc R . .
C16 C 0.16588(7) 0.07199(13) 0.20802(6) 0.0246(3) Uani 1 1 d . . .
H16 H 0.2045 0.0277 0.2265 0.030 Uiso 1 1 calc R . .
C17 C 0.10481(7) 0.04084(13) 0.21735(6) 0.0250(3) Uani 1 1 d . . .
H17 H 0.1021 -0.0248 0.2420 0.030 Uiso 1 1 calc R . .
C18 C 0.04713(7) 0.10476(12) 0.19100(5) 0.0219(3) Uani 1 1 d . . .
H18 H 0.0051 0.0816 0.1964 0.026 Uiso 1 1 calc R . .
C19 C 0.05273(7) 0.20320(13) 0.15660(5) 0.0203(3) Uani 1 1 d . . .
C20 C 0.15659(7) 0.43175(13) 0.09937(5) 0.0215(3) Uani 1 1 d . . .
C21 C 0.22022(7) 0.43460(14) 0.13416(6) 0.0281(3) Uani 1 1 d . . .
H21 H 0.2332 0.3727 0.1616 0.034 Uiso 1 1 calc R . .
C22 C 0.26512(8) 0.52723(15) 0.12907(7) 0.0322(4) Uani 1 1 d . . .
H22 H 0.3087 0.5268 0.1525 0.039 Uiso 1 1 calc R . .
C23 C 0.24675(8) 0.61972(14) 0.09019(6) 0.0294(4) Uani 1 1 d . . .
H23 H 0.2775 0.6827 0.0869 0.035 Uiso 1 1 calc R . .
C24 C 0.18309(8) 0.61993(14) 0.05597(6) 0.0275(3) Uani 1 1 d . . .
H24 H 0.1701 0.6837 0.0294 0.033 Uiso 1 1 calc R . .
C25 C 0.13856(7) 0.52736(13) 0.06049(6) 0.0253(3) Uani 1 1 d . . .
H25 H 0.0950 0.5284 0.0369 0.030 Uiso 1 1 calc R . .
C26 C -0.06498(7) 0.32029(13) 0.13396(5) 0.0207(3) Uani 1 1 d . . .
C27 C -0.10958(7) 0.39639(13) 0.09718(6) 0.0258(3) Uani 1 1 d . . .
H27 H -0.1002 0.4187 0.0633 0.031 Uiso 1 1 calc R . .
C28 C -0.16696(8) 0.43966(14) 0.10926(6) 0.0297(4) Uani 1 1 d . . .
H28 H -0.1968 0.4906 0.0836 0.036 Uiso 1 1 calc R . .
C29 C -0.18121(8) 0.40904(14) 0.15874(6) 0.0311(4) Uani 1 1 d . . .
H29 H -0.2207 0.4386 0.1671 0.037 Uiso 1 1 calc R . .
C30 C -0.13737(8) 0.33507(15) 0.19568(6) 0.0311(4) Uani 1 1 d . . .
H30 H -0.1468 0.3137 0.2296 0.037 Uiso 1 1 calc R . .
C31 C -0.07962(7) 0.29173(14) 0.18364(6) 0.0266(3) Uani 1 1 d . . .
H31 H -0.0497 0.2419 0.2097 0.032 Uiso 1 1 calc R . .
O1 O 0.03648(5) 0.50725(9) 0.13267(4) 0.0286(3) Uani 1 1 d . . .
C34 C 0.0000 0.5977(2) 0.2500 0.0494(7) Uani 1 2 d S . .
H34A H -0.0060 0.5674 0.2852 0.074 Uiso 0.50 1 calc PR . .
H34B H 0.0424 0.5674 0.2446 0.074 Uiso 0.50 1 calc PR . .
H34C H -0.0364 0.5674 0.2202 0.074 Uiso 0.50 1 calc PR . .
C35 C 0.0000 0.7325(2) 0.2500 0.0318(5) Uani 1 2 d S . .
N2 N 0.0000 0.8378(2) 0.2500 0.0448(5) Uani 1 2 d S . .
C32 C 0.14743(11) 0.72454(17) 0.17916(7) 0.0455(5) Uani 1 1 d . . .
H32A H 0.0995 0.7191 0.1628 0.068 Uiso 1 1 calc R . .
H32B H 0.1697 0.6528 0.1677 0.068 Uiso 1 1 calc R . .
H32C H 0.1648 0.8011 0.1669 0.068 Uiso 1 1 calc R . .
C33 C 0.15965(7) 0.72545(15) 0.23831(7) 0.0309(4) Uani 1 1 d . . .
N1 N 0.16868(7) 0.72724(16) 0.28497(6) 0.0485(4) Uani 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'
O O 0.0106 0.0060 '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'
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
C2 C1 C1A 121.28(14) . . ?
C2 C1 H1 119.4 . . ?
C1A C1 H1 119.4 . . ?
C1 C1A C4A 118.99(13) . . ?
C1 C1A C10 123.96(13) . . ?
C4A C1A C10 117.05(13) . . ?
C1 C2 C3 120.06(14) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 119.94(13) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C4A 121.94(14) . . ?
C3 C4 H4 119.0 . . ?
C4A C4 H4 119.0 . . ?
C4 C4A C1A 117.56(13) . . ?
C4 C4A C5A 121.99(13) . . ?
C1A C4A C5A 120.37(12) . . ?
C6 C5 C5A 121.63(13) . . ?
C6 C5 H5 119.2 . . ?
C5A C5 H5 119.2 . . ?
C5 C5A C8A 117.48(13) . . ?
C5 C5A C4A 122.28(12) . . ?
C8A C5A C4A 120.14(12) . . ?
C5 C6 C7 120.52(13) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 119.65(14) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C8A 120.99(13) . . ?
C7 C8 H8 119.5 . . ?
C8A C8 H8 119.5 . . ?
C8 C8A C5A 119.65(12) . . ?
C8 C8A C9 122.72(12) . . ?
C5A C8A C9 117.55(12) . . ?
C10 C9 C8A 122.12(12) . . ?
C10 C9 C13 109.56(12) . . ?
C8A C9 C13 127.84(12) . . ?
C9 C10 C1A 122.15(13) . . ?
C9 C10 C11 108.54(11) . . ?
C1A C10 C11 129.11(13) . . ?
C20 C11 C14 123.35(12) . . ?
C20 C11 C10 120.23(11) . . ?
C14 C11 C10 104.44(11) . . ?
C20 C11 C12 111.96(11) . . ?
C14 C11 C12 95.88(10) . . ?
C10 C11 C12 94.75(10) . . ?
O1 C12 C11 130.40(12) . . ?
O1 C12 C13 130.08(13) . . ?
C11 C12 C13 99.52(11) . . ?
C26 C13 C19 123.55(11) . . ?
C26 C13 C9 120.70(11) . . ?
C19 C13 C9 103.88(11) . . ?
C26 C13 C12 111.37(11) . . ?
C19 C13 C12 95.97(10) . . ?
C9 C13 C12 95.09(10) . . ?
C15 C14 C19 120.23(13) . . ?
C15 C14 C11 131.28(13) . . ?
C19 C14 C11 108.34(12) . . ?
C14 C15 C16 118.78(13) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 120.91(13) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 120.81(13) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.45(13) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C14 120.74(13) . . ?
C18 C19 C13 130.79(13) . . ?
C14 C19 C13 108.23(11) . . ?
C21 C20 C25 117.93(13) . . ?
C21 C20 C11 124.41(13) . . ?
C25 C20 C11 117.45(12) . . ?
C20 C21 C22 120.69(14) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.53(14) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.58(14) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.08(14) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C20 121.15(14) . . ?
C24 C25 H25 119.4 . . ?
C20 C25 H25 119.4 . . ?
C31 C26 C27 117.83(13) . . ?
C31 C26 C13 123.91(13) . . ?
C27 C26 C13 117.93(12) . . ?
C28 C27 C26 121.13(13) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C27 C28 C29 120.29(14) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.26(14) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 120.51(14) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C30 C31 C26 120.97(14) . . ?
C30 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N2 C35 C34 180.000(1) . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N1 C33 C32 179.15(19) . . ?
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
C1 C2 1.372(2) . ?
C1 C1A 1.411(2) . ?
C1 H1 0.9500 . ?
C1A C4A 1.431(2) . ?
C1A C10 1.4391(19) . ?
C2 C3 1.403(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(2) . ?
C3 H3 0.9500 . ?
C4 C4A 1.4187(19) . ?
C4 H4 0.9500 . ?
C4A C5A 1.458(2) . ?
C5 C6 1.372(2) . ?
C5 C5A 1.414(2) . ?
C5 H5 0.9500 . ?
C5A C8A 1.4242(18) . ?
C6 C7 1.399(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(2) . ?
C7 H7 0.9500 . ?
C8 C8A 1.4118(19) . ?
C8 H8 0.9500 . ?
C8A C9 1.4360(19) . ?
C9 C10 1.368(2) . ?
C9 C13 1.5446(18) . ?
C10 C11 1.5547(18) . ?
C11 C20 1.5059(19) . ?
C11 C14 1.5443(18) . ?
C11 C12 1.5572(19) . ?
C12 O1 1.1968(16) . ?
C12 C13 1.5602(19) . ?
C13 C26 1.506(2) . ?
C13 C19 1.5389(19) . ?
C14 C15 1.387(2) . ?
C14 C19 1.412(2) . ?
C15 C16 1.399(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.398(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.3918(19) . ?
C18 H18 0.9500 . ?
C20 C21 1.393(2) . ?
C20 C25 1.406(2) . ?
C21 C22 1.393(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.3922(19) . ?
C26 C27 1.400(2) . ?
C27 C28 1.382(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(2) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C34 C35 1.452(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 N2 1.134(3) . ?
C32 C33 1.447(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 N1 1.142(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
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C2 C1 C1A C4A 3.3(2) . . . . ?
C2 C1 C1A C10 -177.43(13) . . . . ?
C1A C1 C2 C3 1.1(2) . . . . ?
C1 C2 C3 C4 -3.7(2) . . . . ?
C2 C3 C4 C4A 1.9(2) . . . . ?
C3 C4 C4A C1A 2.5(2) . . . . ?
C3 C4 C4A C5A -174.29(13) . . . . ?
C1 C1A C4A C4 -5.0(2) . . . . ?
C10 C1A C4A C4 175.72(12) . . . . ?
C1 C1A C4A C5A 171.81(12) . . . . ?
C10 C1A C4A C5A -7.46(19) . . . . ?
C6 C5 C5A C8A 0.2(2) . . . . ?
C6 C5 C5A C4A 176.51(13) . . . . ?
C4 C4A C5A C5 5.1(2) . . . . ?
C1A C4A C5A C5 -171.55(13) . . . . ?
C4 C4A C5A C8A -178.66(12) . . . . ?
C1A C4A C5A C8A 4.7(2) . . . . ?
C5A C5 C6 C7 -1.9(2) . . . . ?
C5 C6 C7 C8 1.2(2) . . . . ?
C6 C7 C8 C8A 1.2(2) . . . . ?
C7 C8 C8A C5A -2.8(2) . . . . ?
C7 C8 C8A C9 -179.52(13) . . . . ?
C5 C5A C8A C8 2.12(19) . . . . ?
C4A C5A C8A C8 -174.28(12) . . . . ?
C5 C5A C8A C9 178.98(12) . . . . ?
C4A C5A C8A C9 2.58(19) . . . . ?
C8 C8A C9 C10 169.66(13) . . . . ?
C5A C8A C9 C10 -7.1(2) . . . . ?
C8 C8A C9 C13 -1.6(2) . . . . ?
C5A C8A C9 C13 -178.39(12) . . . . ?
C8A C9 C10 C1A 4.3(2) . . . . ?
C13 C9 C10 C1A 176.98(12) . . . . ?
C8A C9 C10 C11 -170.98(12) . . . . ?
C13 C9 C10 C11 1.73(15) . . . . ?
C1 C1A C10 C9 -176.09(13) . . . . ?
C4A C1A C10 C9 3.1(2) . . . . ?
C1 C1A C10 C11 -1.9(2) . . . . ?
C4A C1A C10 C11 177.34(13) . . . . ?
C9 C10 C11 C20 -153.04(12) . . . . ?
C1A C10 C11 C20 32.1(2) . . . . ?
C9 C10 C11 C14 63.15(14) . . . . ?
C1A C10 C11 C14 -111.67(15) . . . . ?
C9 C10 C11 C12 -34.18(13) . . . . ?
C1A C10 C11 C12 151.01(14) . . . . ?
C20 C11 C12 O1 -1.40(19) . . . . ?
C14 C11 C12 O1 128.21(15) . . . . ?
C10 C11 C12 O1 -126.72(15) . . . . ?
C20 C11 C12 C13 178.23(10) . . . . ?
C14 C11 C12 C13 -52.17(11) . . . . ?
C10 C11 C12 C13 52.90(10) . . . . ?
C10 C9 C13 C26 150.03(13) . . . . ?
C8A C9 C13 C26 -37.8(2) . . . . ?
C10 C9 C13 C19 -65.99(14) . . . . ?
C8A C9 C13 C19 106.19(15) . . . . ?
C10 C9 C13 C12 31.45(14) . . . . ?
C8A C9 C13 C12 -156.37(13) . . . . ?
O1 C12 C13 C26 1.76(19) . . . . ?
C11 C12 C13 C26 -177.86(10) . . . . ?
O1 C12 C13 C19 -127.85(15) . . . . ?
C11 C12 C13 C19 52.53(11) . . . . ?
O1 C12 C13 C9 127.58(15) . . . . ?
C11 C12 C13 C9 -52.04(11) . . . . ?
C20 C11 C14 C15 -31.0(2) . . . . ?
C10 C11 C14 C15 111.31(16) . . . . ?
C12 C11 C14 C15 -152.23(14) . . . . ?
C20 C11 C14 C19 153.50(12) . . . . ?
C10 C11 C14 C19 -64.14(13) . . . . ?
C12 C11 C14 C19 32.32(13) . . . . ?
C19 C14 C15 C16 -1.74(19) . . . . ?
C11 C14 C15 C16 -176.74(13) . . . . ?
C14 C15 C16 C17 2.3(2) . . . . ?
C15 C16 C17 C18 -0.3(2) . . . . ?
C16 C17 C18 C19 -2.2(2) . . . . ?
C17 C18 C19 C14 2.67(19) . . . . ?
C17 C18 C19 C13 176.28(13) . . . . ?
C15 C14 C19 C18 -0.74(19) . . . . ?
C11 C14 C19 C18 175.31(11) . . . . ?
C15 C14 C19 C13 -175.65(11) . . . . ?
C11 C14 C19 C13 0.40(14) . . . . ?
C26 C13 C19 C18 32.3(2) . . . . ?
C9 C13 C19 C18 -110.33(16) . . . . ?
C12 C13 C19 C18 152.91(14) . . . . ?
C26 C13 C19 C14 -153.47(12) . . . . ?
C9 C13 C19 C14 63.89(13) . . . . ?
C12 C13 C19 C14 -32.87(13) . . . . ?
C14 C11 C20 C21 -1.2(2) . . . . ?
C10 C11 C20 C21 -138.02(14) . . . . ?
C12 C11 C20 C21 112.21(15) . . . . ?
C14 C11 C20 C25 -175.94(12) . . . . ?
C10 C11 C20 C25 47.26(18) . . . . ?
C12 C11 C20 C25 -62.51(15) . . . . ?
C25 C20 C21 C22 -2.2(2) . . . . ?
C11 C20 C21 C22 -176.87(14) . . . . ?
C20 C21 C22 C23 1.5(2) . . . . ?
C21 C22 C23 C24 -0.1(2) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
C23 C24 C25 C20 -0.1(2) . . . . ?
C21 C20 C25 C24 1.5(2) . . . . ?
C11 C20 C25 C24 176.57(13) . . . . ?
C19 C13 C26 C31 6.7(2) . . . . ?
C9 C13 C26 C31 143.45(14) . . . . ?
C12 C13 C26 C31 -106.48(15) . . . . ?
C19 C13 C26 C27 179.88(12) . . . . ?
C9 C13 C26 C27 -43.36(18) . . . . ?
C12 C13 C26 C27 66.72(15) . . . . ?
C31 C26 C27 C28 -1.3(2) . . . . ?
C13 C26 C27 C28 -174.94(13) . . . . ?
C26 C27 C28 C29 0.6(2) . . . . ?
C27 C28 C29 C30 0.1(2) . . . . ?
C28 C29 C30 C31 0.1(2) . . . . ?
C29 C30 C31 C26 -0.8(2) . . . . ?
C27 C26 C31 C30 1.5(2) . . . . ?
C13 C26 C31 C30 174.66(13) . . . . ?
