#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:06:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180287 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/01/7150122.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_7150122
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            'C35 H22 O3'
_chemical_formula_weight         490.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.755(2)
_cell_angle_beta                 103.475(2)
_cell_angle_gamma                90.167(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0236(11)
_cell_length_b                   10.4368(11)
_cell_length_c                   12.1152(13)
_cell_measurement_reflns_used    1117
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.25
_cell_volume                     1155.4(2)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_sigmaI/netI    0.1008
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6182
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.089
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.803
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.803
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0456
_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)+(0.0136P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                2534
_reflns_number_total             4034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b417538g-cryst.txt
_cod_data_source_block           jmwrg61
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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-1   '
_cod_database_code               7150122
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.9098(2) 0.6945(2) 0.31402(19) 0.0268(6) Uani 1 1 d . . .
H1 H 0.9701 0.6809 0.2619 0.032 Uiso 1 1 calc R . .
C1A C 0.8381(2) 0.8109(2) 0.33502(18) 0.0201(5) Uani 1 1 d . . .
C2 C 0.8958(2) 0.5981(2) 0.3669(2) 0.0301(6) Uani 1 1 d . . .
H2 H 0.9464 0.5198 0.3521 0.036 Uiso 1 1 calc R . .
C3 C 0.8069(2) 0.6184(2) 0.4413(2) 0.0313(6) Uani 1 1 d . . .
H3 H 0.7916 0.5509 0.4746 0.038 Uiso 1 1 calc R . .
C4 C 0.7399(2) 0.7364(2) 0.46786(19) 0.0278(6) Uani 1 1 d . . .
H4 H 0.6797 0.7489 0.5200 0.033 Uiso 1 1 calc R . .
C4A C 0.7586(2) 0.8380(2) 0.41983(18) 0.0206(5) Uani 1 1 d . . .
C5 C 0.6581(2) 1.0133(2) 0.57056(18) 0.0251(6) Uani 1 1 d . . .
H5 H 0.6412 0.9455 0.6030 0.030 Uiso 1 1 calc R . .
C5A C 0.7103(2) 0.9761(2) 0.46698(18) 0.0205(5) Uani 1 1 d . . .
C6 C 0.6309(2) 1.1460(2) 0.62620(19) 0.0286(6) Uani 1 1 d . . .
H6 H 0.5940 1.1680 0.6952 0.034 Uiso 1 1 calc R . .
C7 C 0.6569(2) 1.2467(2) 0.58244(19) 0.0298(6) Uani 1 1 d . . .
H7 H 0.6408 1.3387 0.6220 0.036 Uiso 1 1 calc R . .
C8 C 0.7069(2) 1.2117(2) 0.47978(19) 0.0275(6) Uani 1 1 d . . .
H8 H 0.7248 1.2809 0.4491 0.033 Uiso 1 1 calc R . .
C8A C 0.7317(2) 1.0782(2) 0.42050(18) 0.0209(5) Uani 1 1 d . . .
C9 C 0.7869(2) 1.0461(2) 0.31039(18) 0.0206(5) Uani 1 1 d . . .
C10 C 0.8459(2) 0.9038(2) 0.26623(18) 0.0193(5) Uani 1 1 d . . .
C11 C 0.7752(2) 0.8432(2) 0.12326(18) 0.0204(5) Uani 1 1 d . . .
C12 C 0.6371(2) 0.9060(2) 0.12228(18) 0.0206(5) Uani 1 1 d . . .
C13 C 0.6855(2) 1.0570(2) 0.19117(18) 0.0213(5) Uani 1 1 d . . .
C14 C 0.7917(2) 1.0812(2) 0.12451(19) 0.0243(6) Uani 1 1 d . . .
H14 H 0.7521 1.1166 0.0578 0.029 Uiso 1 1 calc R . .
C15 C 0.8524(2) 0.9369(2) 0.07924(19) 0.0228(6) Uani 1 1 d . . .
H15 H 0.8426 0.9006 -0.0102 0.027 Uiso 1 1 calc R . .
C16 C 1.0002(2) 0.9464(2) 0.1524(2) 0.0257(6) Uani 1 1 d . . .
C17 C 0.9880(2) 0.9764(2) 0.28001(18) 0.0238(6) Uani 1 1 d . . .
H17 H 1.0687 0.9588 0.3376 0.029 Uiso 1 1 calc R . .
C18 C 0.9285(2) 1.1201(2) 0.32487(19) 0.0248(6) Uani 1 1 d . . .
H18 H 0.9755 1.1840 0.4078 0.030 Uiso 1 1 calc R . .
C19 C 0.9064(2) 1.1771(2) 0.2235(2) 0.0267(6) Uani 1 1 d . . .
C20 C 0.7711(2) 0.6923(2) 0.05766(18) 0.0223(5) Uani 1 1 d . . .
C21 C 0.8541(2) 0.6388(2) -0.02128(18) 0.0283(6) Uani 1 1 d . . .
H21 H 0.9158 0.6987 -0.0339 0.034 Uiso 1 1 calc R . .
C22 C 0.8480(2) 0.4997(3) -0.0816(2) 0.0360(7) Uani 1 1 d . . .
H22 H 0.9047 0.4652 -0.1360 0.043 Uiso 1 1 calc R . .
C23 C 0.7607(2) 0.4102(3) -0.0638(2) 0.0370(7) Uani 1 1 d . . .
H23 H 0.7578 0.3145 -0.1046 0.044 Uiso 1 1 calc R . .
C24 C 0.6775(2) 0.4621(2) 0.0146(2) 0.0318(6) Uani 1 1 d . . .
H24 H 0.6167 0.4016 0.0274 0.038 Uiso 1 1 calc R . .
C25 C 0.6821(2) 0.6011(2) 0.07428(19) 0.0259(6) Uani 1 1 d . . .
H25 H 0.6239 0.6352 0.1274 0.031 Uiso 1 1 calc R . .
C26 C 0.5784(2) 1.1583(2) 0.20870(18) 0.0213(5) Uani 1 1 d . . .
C27 C 0.4496(2) 1.1202(2) 0.21918(18) 0.0255(6) Uani 1 1 d . . .
H27 H 0.4272 1.0282 0.2103 0.031 Uiso 1 1 calc R . .
C28 C 0.3539(2) 1.2153(2) 0.24237(18) 0.0265(6) Uani 1 1 d . . .
H28 H 0.2664 1.1880 0.2489 0.032 Uiso 1 1 calc R . .
C29 C 0.3856(2) 1.3489(2) 0.25596(19) 0.0318(6) Uani 1 1 d . . .
H29 H 0.3206 1.4142 0.2733 0.038 Uiso 1 1 calc R . .
C30 C 0.5118(2) 1.3883(2) 0.2445(2) 0.0330(6) Uani 1 1 d . . .
H30 H 0.5337 1.4804 0.2535 0.040 Uiso 1 1 calc R . .
C31 C 0.6065(2) 1.2926(2) 0.21976(19) 0.0278(6) Uani 1 1 d . . .
H31 H 0.6924 1.3199 0.2102 0.033 Uiso 1 1 calc R . .
O1 O 0.52257(15) 0.84924(15) 0.07866(13) 0.0292(4) Uani 1 1 d . . .
O2 O 1.10344(15) 0.93238(16) 0.11559(13) 0.0332(4) Uani 1 1 d . . .
O3 O 0.97024(16) 1.27451(16) 0.22052(14) 0.0350(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'
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 122.0(2) . . ?
C2 C1 H1 119.0 . . ?
C1A C1 H1 119.0 . . ?
C1 C1A C4A 119.4(2) . . ?
C1 C1A C10 119.6(2) . . ?
C4A C1A C10 120.99(19) . . ?
C3 C2 C1 118.4(2) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C4A 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C4A C4 H4 119.2 . . ?
C1A C4A C4 117.6(2) . . ?
C1A C4A C5A 120.3(2) . . ?
C4 C4A C5A 121.6(2) . . ?
C6 C5 C5A 121.5(2) . . ?
C6 C5 H5 119.2 . . ?
C5A C5 H5 119.2 . . ?
C8A C5A C5 117.6(2) . . ?
C8A C5A C4A 121.5(2) . . ?
C5 C5A C4A 120.4(2) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 118.8(2) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C7 C8 C8A 121.7(2) . . ?
C7 C8 H8 119.1 . . ?
C8A C8 H8 119.1 . . ?
C8 C8A C5A 119.8(2) . . ?
C8 C8A C9 119.5(2) . . ?
C5A C8A C9 120.64(19) . . ?
C8A C9 C18 117.57(18) . . ?
C8A C9 C10 116.94(18) . . ?
C18 C9 C10 90.41(15) . . ?
C8A C9 C13 116.87(17) . . ?
C18 C9 C13 106.71(17) . . ?
C10 C9 C13 104.65(16) . . ?
C1A C10 C17 119.30(17) . . ?
C1A C10 C9 117.23(18) . . ?
C17 C10 C9 90.15(16) . . ?
C1A C10 C11 116.26(18) . . ?
C17 C10 C11 106.02(16) . . ?
C9 C10 C11 104.06(16) . . ?
C20 C11 C12 117.42(18) . . ?
C20 C11 C15 116.37(18) . . ?
C12 C11 C15 101.39(17) . . ?
C20 C11 C10 118.72(17) . . ?
C12 C11 C10 99.47(15) . . ?
C15 C11 C10 100.28(17) . . ?
O1 C12 C13 130.5(2) . . ?
O1 C12 C11 128.4(2) . . ?
C13 C12 C11 101.09(18) . . ?
C26 C13 C12 118.49(18) . . ?
C26 C13 C14 116.39(18) . . ?
C12 C13 C14 101.67(17) . . ?
C26 C13 C9 117.26(17) . . ?
C12 C13 C9 99.79(16) . . ?
C14 C13 C9 100.11(16) . . ?
C19 C14 C13 104.66(17) . . ?
C19 C14 C15 106.59(16) . . ?
C13 C14 C15 104.15(18) . . ?
C19 C14 H14 113.5 . . ?
C13 C14 H14 113.5 . . ?
C15 C14 H14 113.5 . . ?
C16 C15 C11 102.66(17) . . ?
C16 C15 C14 109.38(17) . . ?
C11 C15 C14 104.72(16) . . ?
C16 C15 H15 113.1 . . ?
C11 C15 H15 113.1 . . ?
C14 C15 H15 113.1 . . ?
O2 C16 C17 128.2(2) . . ?
O2 C16 C15 127.6(2) . . ?
C17 C16 C15 104.24(17) . . ?
C16 C17 C10 104.88(17) . . ?
C16 C17 C18 108.93(17) . . ?
C10 C17 C18 89.84(15) . . ?
C16 C17 H17 116.6 . . ?
C10 C17 H17 116.6 . . ?
C18 C17 H17 116.6 . . ?
C19 C18 C9 105.48(17) . . ?
C19 C18 C17 107.78(17) . . ?
C9 C18 C17 89.59(16) . . ?
C19 C18 H18 116.8 . . ?
C9 C18 H18 116.8 . . ?
C17 C18 H18 116.8 . . ?
O3 C19 C18 127.5(2) . . ?
O3 C19 C14 128.0(2) . . ?
C18 C19 C14 104.38(19) . . ?
C21 C20 C25 118.0(2) . . ?
C21 C20 C11 121.7(2) . . ?
C25 C20 C11 120.4(2) . . ?
C22 C21 C20 120.8(2) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 120.9(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C22 C23 C24 118.9(2) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C20 120.9(2) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C31 C26 C27 118.0(2) . . ?
C31 C26 C13 121.2(2) . . ?
C27 C26 C13 120.7(2) . . ?
C28 C27 C26 120.7(2) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.0(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C26 C31 C30 121.3(2) . . ?
C26 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
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 1.385(3) . ?
C1 C1A 1.392(3) . ?
C1 H1 0.9500 . ?
C1A C4A 1.398(3) . ?
C1A C10 1.489(3) . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C4A 1.402(3) . ?
C4 H4 0.9500 . ?
C4A C5A 1.488(3) . ?
C5 C6 1.380(3) . ?
C5 C5A 1.406(3) . ?
C5 H5 0.9500 . ?
C5A C8A 1.400(3) . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C8A 1.389(3) . ?
C8 H8 0.9500 . ?
C8A C9 1.497(3) . ?
C9 C18 1.558(3) . ?
C9 C10 1.567(3) . ?
C9 C13 1.600(3) . ?
C10 C17 1.558(3) . ?
C10 C11 1.608(3) . ?
C11 C20 1.500(3) . ?
C11 C12 1.533(3) . ?
C11 C15 1.543(3) . ?
C12 O1 1.204(2) . ?
C12 C13 1.528(3) . ?
C13 C26 1.508(3) . ?
C13 C14 1.545(3) . ?
C14 C19 1.517(3) . ?
C14 C15 1.593(3) . ?
C14 H14 1.0000 . ?
C15 C16 1.523(3) . ?
C15 H15 1.0000 . ?
C16 O2 1.209(2) . ?
C16 C17 1.505(3) . ?
C17 C18 1.583(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.509(3) . ?
C18 H18 1.0000 . ?
C19 O3 1.215(3) . ?
C20 C21 1.390(3) . ?
C20 C25 1.397(3) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.385(3) . ?
C26 C27 1.396(3) . ?
C27 C28 1.388(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.375(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 H31 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
C2 C1 C1A C4A 5.6(3) . . . . ?
C2 C1 C1A C10 -173.8(2) . . . . ?
C1A C1 C2 C3 0.7(3) . . . . ?
C1 C2 C3 C4 -3.8(3) . . . . ?
C2 C3 C4 C4A 0.6(3) . . . . ?
C1 C1A C4A C4 -8.6(3) . . . . ?
C10 C1A C4A C4 170.84(19) . . . . ?
C1 C1A C4A C5A 164.49(19) . . . . ?
C10 C1A C4A C5A -16.1(3) . . . . ?
C3 C4 C4A C1A 5.6(3) . . . . ?
C3 C4 C4A C5A -167.33(19) . . . . ?
C6 C5 C5A C8A -1.1(3) . . . . ?
C6 C5 C5A C4A 170.69(19) . . . . ?
C1A C4A C5A C8A 5.9(3) . . . . ?
C4 C4A C5A C8A 178.6(2) . . . . ?
C1A C4A C5A C5 -165.6(2) . . . . ?
C4 C4A C5A C5 7.2(3) . . . . ?
C5A C5 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C8 1.9(3) . . . . ?
C6 C7 C8 C8A -0.2(3) . . . . ?
C7 C8 C8A C5A -2.1(3) . . . . ?
C7 C8 C8A C9 -179.50(19) . . . . ?
C5 C5A C8A C8 2.7(3) . . . . ?
C4A C5A C8A C8 -168.98(18) . . . . ?
C5 C5A C8A C9 -179.95(18) . . . . ?
C4A C5A C8A C9 8.4(3) . . . . ?
C8 C8A C9 C18 59.7(3) . . . . ?
C5A C8A C9 C18 -117.6(2) . . . . ?
C8 C8A C9 C10 165.67(18) . . . . ?
C5A C8A C9 C10 -11.7(3) . . . . ?
C8 C8A C9 C13 -69.2(3) . . . . ?
C5A C8A C9 C13 113.5(2) . . . . ?
C1 C1A C10 C17 -61.7(3) . . . . ?
C4A C1A C10 C17 118.9(2) . . . . ?
C1 C1A C10 C9 -168.68(18) . . . . ?
C4A C1A C10 C9 11.9(3) . . . . ?
C1 C1A C10 C11 67.4(3) . . . . ?
C4A C1A C10 C11 -112.1(2) . . . . ?
C8A C9 C10 C1A 1.8(3) . . . . ?
C18 C9 C10 C1A 123.37(19) . . . . ?
C13 C9 C10 C1A -129.22(19) . . . . ?
C8A C9 C10 C17 -121.64(18) . . . . ?
C18 C9 C10 C17 -0.12(15) . . . . ?
C13 C9 C10 C17 107.29(17) . . . . ?
C8A C9 C10 C11 131.79(18) . . . . ?
C18 C9 C10 C11 -106.69(17) . . . . ?
C13 C9 C10 C11 0.7(2) . . . . ?
C1A C10 C11 C20 -30.2(3) . . . . ?
C17 C10 C11 C20 105.0(2) . . . . ?
C9 C10 C11 C20 -160.70(18) . . . . ?
C1A C10 C11 C12 98.4(2) . . . . ?
C17 C10 C11 C12 -126.39(17) . . . . ?
C9 C10 C11 C12 -32.1(2) . . . . ?
C1A C10 C11 C15 -158.07(17) . . . . ?
C17 C10 C11 C15 -22.88(19) . . . . ?
C9 C10 C11 C15 71.41(18) . . . . ?
C20 C11 C12 O1 2.9(3) . . . . ?
C15 C11 C12 O1 130.8(2) . . . . ?
C10 C11 C12 O1 -126.6(2) . . . . ?
C20 C11 C12 C13 -177.37(18) . . . . ?
C15 C11 C12 C13 -49.42(19) . . . . ?
C10 C11 C12 C13 53.18(19) . . . . ?
O1 C12 C13 C26 -1.5(3) . . . . ?
C11 C12 C13 C26 178.70(17) . . . . ?
O1 C12 C13 C14 -130.5(2) . . . . ?
C11 C12 C13 C14 49.77(18) . . . . ?
O1 C12 C13 C9 127.0(2) . . . . ?
C11 C12 C13 C9 -52.80(18) . . . . ?
C8A C9 C13 C26 29.3(3) . . . . ?
C18 C9 C13 C26 -104.7(2) . . . . ?
C10 C9 C13 C26 160.37(19) . . . . ?
C8A C9 C13 C12 -100.0(2) . . . . ?
C18 C9 C13 C12 126.02(18) . . . . ?
C10 C9 C13 C12 31.1(2) . . . . ?
C8A C9 C13 C14 156.12(19) . . . . ?
C18 C9 C13 C14 22.2(2) . . . . ?
C10 C9 C13 C14 -72.77(19) . . . . ?
C26 C13 C14 C19 87.7(2) . . . . ?
C12 C13 C14 C19 -142.01(17) . . . . ?
C9 C13 C14 C19 -39.7(2) . . . . ?
C26 C13 C14 C15 -160.53(17) . . . . ?
C12 C13 C14 C15 -30.28(19) . . . . ?
C9 C13 C14 C15 72.03(18) . . . . ?
C20 C11 C15 C16 -87.4(2) . . . . ?
C12 C11 C15 C16 143.92(16) . . . . ?
C10 C11 C15 C16 41.98(19) . . . . ?
C20 C11 C15 C14 158.30(16) . . . . ?
C12 C11 C15 C14 29.7(2) . . . . ?
C10 C11 C15 C14 -72.27(18) . . . . ?
C19 C14 C15 C16 1.2(2) . . . . ?
C13 C14 C15 C16 -109.15(19) . . . . ?
C19 C14 C15 C11 110.61(19) . . . . ?
C13 C14 C15 C11 0.3(2) . . . . ?
C11 C15 C16 O2 132.4(2) . . . . ?
C14 C15 C16 O2 -116.8(2) . . . . ?
C11 C15 C16 C17 -47.4(2) . . . . ?
C14 C15 C16 C17 63.4(2) . . . . ?
O2 C16 C17 C10 -148.2(2) . . . . ?
C15 C16 C17 C10 31.5(2) . . . . ?
O2 C16 C17 C18 116.7(3) . . . . ?
C15 C16 C17 C18 -63.6(2) . . . . ?
C1A C10 C17 C16 128.79(19) . . . . ?
C9 C10 C17 C16 -109.46(17) . . . . ?
C11 C10 C17 C16 -4.8(2) . . . . ?
C1A C10 C17 C18 -121.64(19) . . . . ?
C9 C10 C17 C18 0.12(15) . . . . ?
C11 C10 C17 C18 104.80(17) . . . . ?
C8A C9 C18 C19 -130.54(19) . . . . ?
C10 C9 C18 C19 108.47(17) . . . . ?
C13 C9 C18 C19 3.0(2) . . . . ?
C8A C9 C18 C17 121.11(19) . . . . ?
C10 C9 C18 C17 0.12(15) . . . . ?
C13 C9 C18 C17 -105.33(16) . . . . ?
C16 C17 C18 C19 -0.6(2) . . . . ?
C10 C17 C18 C19 -106.26(18) . . . . ?
C16 C17 C18 C9 105.58(18) . . . . ?
C10 C17 C18 C9 -0.12(15) . . . . ?
C9 C18 C19 O3 154.8(2) . . . . ?
C17 C18 C19 O3 -110.6(2) . . . . ?
C9 C18 C19 C14 -28.0(2) . . . . ?
C17 C18 C19 C14 66.7(2) . . . . ?
C13 C14 C19 O3 -139.1(2) . . . . ?
C15 C14 C19 O3 111.0(3) . . . . ?
C13 C14 C19 C18 43.7(2) . . . . ?
C15 C14 C19 C18 -66.3(2) . . . . ?
C12 C11 C20 C21 132.7(2) . . . . ?
C15 C11 C20 C21 12.4(3) . . . . ?
C10 C11 C20 C21 -107.6(2) . . . . ?
C12 C11 C20 C25 -47.0(3) . . . . ?
C15 C11 C20 C25 -167.35(18) . . . . ?
C10 C11 C20 C25 72.7(3) . . . . ?
C25 C20 C21 C22 0.2(3) . . . . ?
C11 C20 C21 C22 -179.47(19) . . . . ?
C20 C21 C22 C23 -0.9(3) . . . . ?
C21 C22 C23 C24 0.9(3) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
C11 C20 C25 C24 -179.90(18) . . . . ?
C12 C13 C26 C31 -151.4(2) . . . . ?
C14 C13 C26 C31 -29.7(3) . . . . ?
C9 C13 C26 C31 88.8(3) . . . . ?
C12 C13 C26 C27 31.2(3) . . . . ?
C14 C13 C26 C27 152.99(19) . . . . ?
C9 C13 C26 C27 -88.6(2) . . . . ?
C31 C26 C27 C28 -1.2(3) . . . . ?
C13 C26 C27 C28 176.21(18) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?
C28 C29 C30 C31 -0.3(3) . . . . ?
C27 C26 C31 C30 2.1(3) . . . . ?
C13 C26 C31 C30 -175.35(18) . . . . ?
C29 C30 C31 C26 -1.3(3) . . . . ?
