#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:25 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105671.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_7105671
loop_
_publ_author_name
'Hongyin Gao'
'Xingxing Wu'
'Junliang Zhang'
_publ_section_title
;
 Exo/endo selectivity-control in Lewis-acid catalyzed tandem
 heterocyclization/formal [4+3] cycloaddition: synthesis of
 polyheterocycles from 2-(1-alkynyl)-2-alken-1-ones and
 1,3-diphenylisobenzofuran
;
_journal_name_full               Chem.Commun.
_journal_page_first              8764
_journal_paper_doi               10.1039/c0cc02778b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C38 H28 O2'
_chemical_formula_weight         516.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.4516(5)
_cell_length_b                   10.4221(3)
_cell_length_c                   15.5783(5)
_cell_measurement_temperature    173(2)
_cell_volume                     2671.06(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0127
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.868250
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.448
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.236
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.143
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1.2(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.4455P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                4603
_reflns_number_total             4698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02778B.TXT
_cod_data_source_block           z_4a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pca2(1)
_cod_database_code               7105671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.24784(5) 0.94216(8) 0.56507(6) 0.02329(19) Uani 1 1 d . . .
O2 O 0.12487(5) 1.11193(9) 0.79177(6) 0.0280(2) Uani 1 1 d . . .
C1 C 0.07756(9) 1.35853(14) 0.76961(10) 0.0344(3) Uani 1 1 d . . .
H1A H 0.0497 1.3048 0.8092 0.041 Uiso 1 1 calc R . .
C2 C 0.06502(10) 1.48983(15) 0.77176(11) 0.0394(4) Uani 1 1 d . . .
H2A H 0.0289 1.5255 0.8129 0.047 Uiso 1 1 calc R . .
C3 C 0.10470(9) 1.56950(14) 0.71454(12) 0.0381(4) Uani 1 1 d . . .
H3A H 0.0972 1.6598 0.7172 0.046 Uiso 1 1 calc R . .
C4 C 0.15525(9) 1.51637(14) 0.65358(11) 0.0362(3) Uani 1 1 d . . .
H4A H 0.1814 1.5704 0.6130 0.043 Uiso 1 1 calc R . .
C5 C 0.16836(8) 1.38555(13) 0.65075(10) 0.0310(3) Uani 1 1 d . . .
H5A H 0.2033 1.3507 0.6082 0.037 Uiso 1 1 calc R . .
C6 C 0.13079(8) 1.30408(13) 0.70973(9) 0.0264(3) Uani 1 1 d . . .
C7 C 0.15091(7) 1.16741(13) 0.71615(8) 0.0246(3) Uani 1 1 d . . .
C8 C 0.15900(8) 0.99247(13) 0.79718(9) 0.0274(3) Uani 1 1 d . . .
C9 C 0.20596(8) 0.97040(12) 0.72772(9) 0.0243(3) Uani 1 1 d . . .
C10 C 0.19804(7) 1.08133(12) 0.67314(8) 0.0227(3) Uani 1 1 d . . .
C11 C 0.24242(7) 1.07762(11) 0.58757(8) 0.0234(3) Uani 1 1 d . . .
C12 C 0.33048(7) 1.10876(13) 0.60677(8) 0.0236(3) Uani 1 1 d . . .
C13 C 0.37083(8) 1.22496(13) 0.60771(10) 0.0296(3) Uani 1 1 d . . .
H13A H 0.3435 1.3019 0.5922 0.035 Uiso 1 1 calc R . .
C14 C 0.45179(9) 1.22696(14) 0.63163(11) 0.0369(3) Uani 1 1 d . . .
H14A H 0.4811 1.3054 0.6307 0.044 Uiso 1 1 calc R . .
C15 C 0.49017(9) 1.11507(15) 0.65692(11) 0.0392(4) Uani 1 1 d . . .
H15A H 0.5457 1.1178 0.6734 0.047 Uiso 1 1 calc R . .
C16 C 0.44895(8) 0.99880(14) 0.65869(10) 0.0316(3) Uani 1 1 d . . .
H16A H 0.4753 0.9230 0.6780 0.038 Uiso 1 1 calc R . .
C17 C 0.36882(8) 0.99553(12) 0.63175(8) 0.0245(3) Uani 1 1 d . . .
C18 C 0.30737(8) 0.88591(12) 0.62227(8) 0.0242(3) Uani 1 1 d . . .
C19 C 0.25843(8) 0.85537(12) 0.70713(9) 0.0245(3) Uani 1 1 d . . .
H19A H 0.2206 0.7833 0.6931 0.029 Uiso 1 1 calc R . .
C20 C 0.33910(8) 0.76301(12) 0.58190(9) 0.0254(3) Uani 1 1 d . . .
C21 C 0.40872(9) 0.70200(14) 0.61224(10) 0.0336(3) Uani 1 1 d . . .
H21A H 0.4375 0.7378 0.6593 0.040 Uiso 1 1 calc R . .
C22 C 0.43647(9) 0.58993(14) 0.57470(11) 0.0386(3) Uani 1 1 d . . .
H22A H 0.4843 0.5500 0.5959 0.046 Uiso 1 1 calc R . .
C23 C 0.39525(10) 0.53604(14) 0.50700(11) 0.0376(3) Uani 1 1 d . . .
H23A H 0.4150 0.4601 0.4805 0.045 Uiso 1 1 calc R . .
C24 C 0.32470(11) 0.59364(15) 0.47783(10) 0.0382(3) Uani 1 1 d . . .
H24A H 0.2951 0.5556 0.4321 0.046 Uiso 1 1 calc R . .
C25 C 0.29682(9) 0.70606(13) 0.51465(9) 0.0306(3) Uani 1 1 d . . .
H25A H 0.2484 0.7447 0.4938 0.037 Uiso 1 1 calc R . .
C26 C 0.35328(9) 0.89526(14) 0.83373(9) 0.0314(3) Uani 1 1 d . . .
H26A H 0.3488 0.9849 0.8238 0.038 Uiso 1 1 calc R . .
C27 C 0.40216(9) 0.85058(16) 0.89994(10) 0.0365(3) Uani 1 1 d . . .
H27A H 0.4312 0.9098 0.9348 0.044 Uiso 1 1 calc R . .
C28 C 0.40883(9) 0.72049(16) 0.91545(10) 0.0384(4) Uani 1 1 d . . .
H28A H 0.4423 0.6903 0.9609 0.046 Uiso 1 1 calc R . .
C29 C 0.36689(10) 0.63497(15) 0.86495(10) 0.0373(3) Uani 1 1 d . . .
H29A H 0.3713 0.5454 0.8755 0.045 Uiso 1 1 calc R . .
C30 C 0.31814(9) 0.67934(13) 0.79863(10) 0.0310(3) Uani 1 1 d . . .
H30A H 0.2893 0.6196 0.7641 0.037 Uiso 1 1 calc R . .
C31 C 0.31077(8) 0.81004(13) 0.78180(8) 0.0264(3) Uani 1 1 d . . .
C32 C 0.24663(9) 1.19562(13) 0.44592(9) 0.0292(3) Uani 1 1 d . . .
H32A H 0.3042 1.1897 0.4472 0.035 Uiso 1 1 calc R . .
C33 C 0.20845(10) 1.25433(15) 0.37673(10) 0.0357(3) Uani 1 1 d . . .
H33A H 0.2400 1.2887 0.3311 0.043 Uiso 1 1 calc R . .
C34 C 0.12482(10) 1.26291(15) 0.37409(10) 0.0369(3) Uani 1 1 d . . .
H34A H 0.0987 1.3027 0.3266 0.044 Uiso 1 1 calc R . .
C35 C 0.07922(9) 1.21358(15) 0.44060(10) 0.0351(3) Uani 1 1 d . . .
H35A H 0.0216 1.2201 0.4391 0.042 Uiso 1 1 calc R . .
C36 C 0.11708(8) 1.15449(13) 0.50963(9) 0.0299(3) Uani 1 1 d . . .
H36A H 0.0852 1.1198 0.5549 0.036 Uiso 1 1 calc R . .
C37 C 0.20131(8) 1.14555(12) 0.51315(8) 0.0239(3) Uani 1 1 d . . .
C38 C 0.13608(10) 0.91599(16) 0.87357(10) 0.0390(4) Uani 1 1 d . . .
H38A H 0.1637 0.8327 0.8716 0.059 Uiso 1 1 calc R . .
H38B H 0.0771 0.9027 0.8740 0.059 Uiso 1 1 calc R . .
H38C H 0.1523 0.9620 0.9257 0.059 Uiso 1 1 calc R . .
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
C18 O1 C11 106.59(8) . . ?
C8 O2 C7 107.84(10) . . ?
C2 C1 C6 120.68(14) . . ?
C2 C1 H1A 119.7 . . ?
C6 C1 H1A 119.7 . . ?
C3 C2 C1 120.52(15) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C4 C3 C2 119.20(14) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.85(15) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 120.70(14) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C1 117.98(13) . . ?
C5 C6 C7 122.43(12) . . ?
C1 C6 C7 119.33(13) . . ?
C10 C7 O2 108.69(11) . . ?
C10 C7 C6 137.32(13) . . ?
O2 C7 C6 113.28(11) . . ?
C9 C8 O2 109.92(12) . . ?
C9 C8 C38 134.29(14) . . ?
O2 C8 C38 115.77(12) . . ?
C8 C9 C10 106.53(12) . . ?
C8 C9 C19 129.22(12) . . ?
C10 C9 C19 124.24(12) . . ?
C7 C10 C9 106.84(12) . . ?
C7 C10 C11 136.17(12) . . ?
C9 C10 C11 116.97(11) . . ?
O1 C11 C12 101.33(9) . . ?
O1 C11 C37 107.19(10) . . ?
C12 C11 C37 118.50(11) . . ?
O1 C11 C10 105.36(10) . . ?
C12 C11 C10 106.30(10) . . ?
C37 C11 C10 116.36(10) . . ?
C13 C12 C17 121.47(12) . . ?
C13 C12 C11 130.52(12) . . ?
C17 C12 C11 107.86(11) . . ?
C12 C13 C14 118.61(13) . . ?
C12 C13 H13A 120.7 . . ?
C14 C13 H13A 120.7 . . ?
C13 C14 C15 120.23(13) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C14 C15 C16 121.22(13) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C17 C16 C15 118.72(13) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C12 119.67(12) . . ?
C16 C17 C18 132.53(12) . . ?
C12 C17 C18 107.80(11) . . ?
O1 C18 C20 108.60(10) . . ?
O1 C18 C17 101.75(10) . . ?
C20 C18 C17 116.21(11) . . ?
O1 C18 C19 104.58(10) . . ?
C20 C18 C19 110.58(10) . . ?
C17 C18 C19 113.93(10) . . ?
C9 C19 C31 114.01(11) . . ?
C9 C19 C18 107.98(10) . . ?
C31 C19 C18 114.42(10) . . ?
C9 C19 H19A 106.6 . . ?
C31 C19 H19A 106.6 . . ?
C18 C19 H19A 106.6 . . ?
C25 C20 C21 118.18(13) . . ?
C25 C20 C18 119.98(12) . . ?
C21 C20 C18 121.80(12) . . ?
C22 C21 C20 120.88(14) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 120.44(14) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C24 119.27(14) . . ?
C22 C23 H23A 120.4 . . ?
C24 C23 H23A 120.4 . . ?
C25 C24 C23 120.64(14) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C20 120.55(13) . . ?
C24 C25 H25A 119.7 . . ?
C20 C25 H25A 119.7 . . ?
C27 C26 C31 120.63(14) . . ?
C27 C26 H26A 119.7 . . ?
C31 C26 H26A 119.7 . . ?
C28 C27 C26 120.34(15) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C29 C28 C27 119.77(14) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.01(14) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C31 121.11(14) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C26 C31 C30 118.14(13) . . ?
C26 C31 C19 122.07(12) . . ?
C30 C31 C19 119.78(12) . . ?
C37 C32 C33 120.54(13) . . ?
C37 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 120.17(14) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C35 C34 C33 119.75(13) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 120.26(14) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 120.53(14) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C32 C37 C36 118.74(13) . . ?
C32 C37 C11 120.84(12) . . ?
C36 C37 C11 120.38(12) . . ?
C8 C38 H38A 109.5 . . ?
C8 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C8 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
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
O1 C18 1.4481(15) . ?
O1 C11 1.4574(14) . ?
O2 C8 1.3683(16) . ?
O2 C7 1.3805(16) . ?
C1 C2 1.384(2) . ?
C1 C6 1.400(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.382(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.378(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4657(19) . ?
C7 C10 1.3620(19) . ?
C8 C9 1.349(2) . ?
C8 C38 1.481(2) . ?
C9 C10 1.4410(18) . ?
C9 C19 1.5116(18) . ?
C10 C11 1.5203(18) . ?
C11 C12 1.5146(17) . ?
C11 C37 1.5175(17) . ?
C12 C13 1.3810(19) . ?
C12 C17 1.3936(18) . ?
C13 C14 1.383(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.389(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.3838(19) . ?
C16 H16A 0.9500 . ?
C17 C18 1.5327(18) . ?
C18 C20 1.5194(19) . ?
C18 C19 1.5802(18) . ?
C19 C31 1.5225(18) . ?
C19 H19A 1.0000 . ?
C20 C25 1.3906(19) . ?
C20 C21 1.393(2) . ?
C21 C22 1.384(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.374(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.384(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
C26 C27 1.388(2) . ?
C26 C31 1.390(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.381(2) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(2) . ?
C28 H28A 0.9500 . ?
C29 C30 1.387(2) . ?
C29 H29A 0.9500 . ?
C30 C31 1.3924(19) . ?
C30 H30A 0.9500 . ?
C32 C37 1.3874(19) . ?
C32 C33 1.390(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.379(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.379(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.387(2) . ?
C35 H35A 0.9500 . ?
C36 C37 1.3900(19) . ?
C36 H36A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
C6 C1 C2 C3 0.2(2) . . . . ?
C1 C2 C3 C4 1.8(2) . . . . ?
C2 C3 C4 C5 -1.9(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C1 2.1(2) . . . . ?
C4 C5 C6 C7 -171.97(13) . . . . ?
C2 C1 C6 C5 -2.2(2) . . . . ?
C2 C1 C6 C7 172.11(13) . . . . ?
C8 O2 C7 C10 2.49(13) . . . . ?
C8 O2 C7 C6 -169.57(11) . . . . ?
C5 C6 C7 C10 -5.7(2) . . . . ?
C1 C6 C7 C10 -179.70(14) . . . . ?
C5 C6 C7 O2 163.21(12) . . . . ?
C1 C6 C7 O2 -10.82(17) . . . . ?
C7 O2 C8 C9 0.17(14) . . . . ?
C7 O2 C8 C38 -178.33(12) . . . . ?
O2 C8 C9 C10 -2.59(14) . . . . ?
C38 C8 C9 C10 175.53(16) . . . . ?
O2 C8 C9 C19 177.01(12) . . . . ?
C38 C8 C9 C19 -4.9(3) . . . . ?
O2 C7 C10 C9 -4.01(13) . . . . ?
C6 C7 C10 C9 165.21(15) . . . . ?
O2 C7 C10 C11 177.56(13) . . . . ?
C6 C7 C10 C11 -13.2(3) . . . . ?
C8 C9 C10 C7 4.07(14) . . . . ?
C19 C9 C10 C7 -175.55(12) . . . . ?
C8 C9 C10 C11 -177.15(11) . . . . ?
C19 C9 C10 C11 3.23(18) . . . . ?
C18 O1 C11 C12 38.25(11) . . . . ?
C18 O1 C11 C37 163.11(10) . . . . ?
C18 O1 C11 C10 -72.35(11) . . . . ?
C7 C10 C11 O1 -154.00(14) . . . . ?
C9 C10 C11 O1 27.69(14) . . . . ?
C7 C10 C11 C12 98.99(16) . . . . ?
C9 C10 C11 C12 -79.33(13) . . . . ?
C7 C10 C11 C37 -35.4(2) . . . . ?
C9 C10 C11 C37 146.25(11) . . . . ?
O1 C11 C12 C13 158.79(14) . . . . ?
C37 C11 C12 C13 41.9(2) . . . . ?
C10 C11 C12 C13 -91.32(17) . . . . ?
O1 C11 C12 C17 -25.66(13) . . . . ?
C37 C11 C12 C17 -142.52(11) . . . . ?
C10 C11 C12 C17 84.22(12) . . . . ?
C17 C12 C13 C14 2.0(2) . . . . ?
C11 C12 C13 C14 177.00(14) . . . . ?
C12 C13 C14 C15 -2.3(2) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C14 C15 C16 C17 2.2(2) . . . . ?
C15 C16 C17 C12 -2.5(2) . . . . ?
C15 C16 C17 C18 177.48(15) . . . . ?
C13 C12 C17 C16 0.4(2) . . . . ?
C11 C12 C17 C16 -175.62(12) . . . . ?
C13 C12 C17 C18 -179.54(13) . . . . ?
C11 C12 C17 C18 4.43(14) . . . . ?
C11 O1 C18 C20 -158.68(10) . . . . ?
C11 O1 C18 C17 -35.59(11) . . . . ?
C11 O1 C18 C19 83.24(11) . . . . ?
C16 C17 C18 O1 -161.26(14) . . . . ?
C12 C17 C18 O1 18.68(13) . . . . ?
C16 C17 C18 C20 -43.5(2) . . . . ?
C12 C17 C18 C20 136.42(12) . . . . ?
C16 C17 C18 C19 86.81(18) . . . . ?
C12 C17 C18 C19 -93.26(13) . . . . ?
C8 C9 C19 C31 -45.81(18) . . . . ?
C10 C9 C19 C31 133.72(13) . . . . ?
C8 C9 C19 C18 -174.16(13) . . . . ?
C10 C9 C19 C18 5.37(16) . . . . ?
O1 C18 C19 C9 -44.69(12) . . . . ?
C20 C18 C19 C9 -161.42(10) . . . . ?
C17 C18 C19 C9 65.53(14) . . . . ?
O1 C18 C19 C31 -172.81(10) . . . . ?
C20 C18 C19 C31 70.47(14) . . . . ?
C17 C18 C19 C31 -62.59(14) . . . . ?
O1 C18 C20 C25 -16.14(16) . . . . ?
C17 C18 C20 C25 -130.04(13) . . . . ?
C19 C18 C20 C25 98.06(14) . . . . ?
O1 C18 C20 C21 166.07(12) . . . . ?
C17 C18 C20 C21 52.17(17) . . . . ?
C19 C18 C20 C21 -79.72(15) . . . . ?
C25 C20 C21 C22 2.0(2) . . . . ?
C18 C20 C21 C22 179.82(13) . . . . ?
C20 C21 C22 C23 -0.6(2) . . . . ?
C21 C22 C23 C24 -1.3(2) . . . . ?
C22 C23 C24 C25 1.7(2) . . . . ?
C23 C24 C25 C20 -0.2(2) . . . . ?
C21 C20 C25 C24 -1.6(2) . . . . ?
C18 C20 C25 C24 -179.47(13) . . . . ?
C31 C26 C27 C28 -0.4(2) . . . . ?
C26 C27 C28 C29 0.1(2) . . . . ?
C27 C28 C29 C30 0.0(2) . . . . ?
C28 C29 C30 C31 0.1(2) . . . . ?
C27 C26 C31 C30 0.5(2) . . . . ?
C27 C26 C31 C19 -178.32(13) . . . . ?
C29 C30 C31 C26 -0.4(2) . . . . ?
C29 C30 C31 C19 178.47(13) . . . . ?
C9 C19 C31 C26 -43.77(17) . . . . ?
C18 C19 C31 C26 81.22(15) . . . . ?
C9 C19 C31 C30 137.39(13) . . . . ?
C18 C19 C31 C30 -97.62(15) . . . . ?
C37 C32 C33 C34 -0.3(2) . . . . ?
C32 C33 C34 C35 0.3(2) . . . . ?
C33 C34 C35 C36 -0.6(2) . . . . ?
C34 C35 C36 C37 0.7(2) . . . . ?
C33 C32 C37 C36 0.4(2) . . . . ?
C33 C32 C37 C11 178.07(12) . . . . ?
C35 C36 C37 C32 -0.7(2) . . . . ?
C35 C36 C37 C11 -178.32(12) . . . . ?
O1 C11 C37 C32 -89.88(13) . . . . ?
C12 C11 C37 C32 23.82(17) . . . . ?
C10 C11 C37 C32 152.55(12) . . . . ?
O1 C11 C37 C36 87.71(14) . . . . ?
C12 C11 C37 C36 -158.58(12) . . . . ?
C10 C11 C37 C36 -29.86(17) . . . . ?
