#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:54:25 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105670.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_7105670
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           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n 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                   20.5140(6)
_cell_length_b                   14.3651(4)
_cell_length_c                   9.3329(3)
_cell_measurement_temperature    296(2)
_cell_volume                     2750.27(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31013
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.791935
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.301
_exptl_crystal_size_min          0.229
_refine_diff_density_max         0.088
_refine_diff_density_min         -0.125
_refine_diff_density_rms         0.025
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.6(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4732
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0328
_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)+(0.0350P)²+0.3126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                4195
_reflns_number_total             4732
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02778B.TXT
_cod_data_source_block           z_3a
_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      Pna2(1)
_cod_database_code               7105670
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'
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 0.13279(5) 0.12423(7) 0.22651(12) 0.0342(2) Uani 1 1 d . . .
O2 O 0.23519(6) 0.17559(8) 0.64465(13) 0.0472(3) Uani 1 1 d . . .
C1 C 0.16467(11) 0.27524(14) 0.8338(2) 0.0587(5) Uani 1 1 d . . .
H1A H 0.2070 0.2555 0.8529 0.070 Uiso 1 1 calc R . .
C2 C 0.13082(14) 0.32368(16) 0.9368(2) 0.0754(7) Uani 1 1 d . . .
H2A H 0.1501 0.3351 1.0253 0.090 Uiso 1 1 calc R . .
C3 C 0.06886(13) 0.35535(16) 0.9103(2) 0.0716(7) Uani 1 1 d . . .
H3A H 0.0464 0.3890 0.9796 0.086 Uiso 1 1 calc R . .
C4 C 0.04087(12) 0.33684(16) 0.7816(2) 0.0683(6) Uani 1 1 d . . .
H4A H -0.0011 0.3582 0.7627 0.082 Uiso 1 1 calc R . .
C5 C 0.07393(10) 0.28673(15) 0.6785(2) 0.0573(5) Uani 1 1 d . . .
H5A H 0.0535 0.2739 0.5918 0.069 Uiso 1 1 calc R . .
C6 C 0.13678(9) 0.25517(11) 0.70125(18) 0.0423(4) Uani 1 1 d . . .
C7 C 0.17364(8) 0.20023(11) 0.59694(19) 0.0397(4) Uani 1 1 d . . .
C8 C 0.26177(9) 0.11584(13) 0.5471(2) 0.0460(4) Uani 1 1 d . . .
C9 C 0.21991(8) 0.10245(11) 0.43798(19) 0.0380(4) Uani 1 1 d . . .
C10 C 0.16345(8) 0.15849(11) 0.46740(18) 0.0365(4) Uani 1 1 d . . .
C11 C 0.10584(8) 0.14639(11) 0.36649(17) 0.0358(4) Uani 1 1 d . . .
C12 C 0.07616(8) 0.05377(11) 0.40989(19) 0.0375(4) Uani 1 1 d . . .
C13 C 0.03074(9) 0.03190(13) 0.5141(2) 0.0477(5) Uani 1 1 d . . .
H13A H 0.0098 0.0785 0.5656 0.057 Uiso 1 1 calc R . .
C14 C 0.01725(10) -0.06074(14) 0.5400(2) 0.0569(5) Uani 1 1 d . . .
H14A H -0.0133 -0.0768 0.6093 0.068 Uiso 1 1 calc R . .
C15 C 0.04863(10) -0.12959(14) 0.4641(3) 0.0595(5) Uani 1 1 d . . .
H15A H 0.0386 -0.1917 0.4819 0.071 Uiso 1 1 calc R . .
C16 C 0.09499(9) -0.10768(12) 0.3615(2) 0.0499(5) Uani 1 1 d . . .
H16A H 0.1163 -0.1545 0.3111 0.060 Uiso 1 1 calc R . .
C17 C 0.10892(8) -0.01528(11) 0.33540(18) 0.0378(4) Uani 1 1 d . . .
C18 C 0.15842(8) 0.03074(10) 0.23587(18) 0.0354(4) Uani 1 1 d . . .
C19 C 0.22707(8) 0.04080(11) 0.30783(18) 0.0375(4) Uani 1 1 d . . .
H19A H 0.2411 -0.0209 0.3401 0.045 Uiso 1 1 calc R . .
C20 C 0.16277(8) -0.01161(11) 0.08779(18) 0.0377(4) Uani 1 1 d . . .
C21 C 0.18864(9) -0.10046(12) 0.0700(2) 0.0503(5) Uani 1 1 d . . .
H21A H 0.2031 -0.1335 0.1496 0.060 Uiso 1 1 calc R . .
C22 C 0.19313(11) -0.14004(13) -0.0640(3) 0.0615(6) Uani 1 1 d . . .
H22A H 0.2098 -0.1999 -0.0741 0.074 Uiso 1 1 calc R . .
C23 C 0.17318(12) -0.09179(14) -0.1822(2) 0.0654(6) Uani 1 1 d . . .
H23A H 0.1763 -0.1185 -0.2728 0.079 Uiso 1 1 calc R . .
C24 C 0.14834(11) -0.00321(14) -0.1664(2) 0.0610(5) Uani 1 1 d . . .
H24A H 0.1349 0.0300 -0.2467 0.073 Uiso 1 1 calc R . .
C25 C 0.14324(9) 0.03638(12) -0.0325(2) 0.0455(4) Uani 1 1 d . . .
H25A H 0.1264 0.0962 -0.0232 0.055 Uiso 1 1 calc R . .
C26 C 0.27427(9) 0.16767(13) 0.1513(2) 0.0482(4) Uani 1 1 d . . .
H26A H 0.2430 0.2084 0.1871 0.058 Uiso 1 1 calc R . .
C27 C 0.31726(10) 0.19814(16) 0.0484(2) 0.0599(5) Uani 1 1 d . . .
H27A H 0.3147 0.2590 0.0149 0.072 Uiso 1 1 calc R . .
C28 C 0.36372(11) 0.13923(19) -0.0049(2) 0.0722(7) Uani 1 1 d . . .
H28A H 0.3921 0.1595 -0.0761 0.087 Uiso 1 1 calc R . .
C29 C 0.36826(11) 0.0504(2) 0.0468(3) 0.0736(7) Uani 1 1 d . . .
H29A H 0.4006 0.0109 0.0127 0.088 Uiso 1 1 calc R . .
C30 C 0.32508(9) 0.01909(14) 0.1494(2) 0.0561(5) Uani 1 1 d . . .
H30A H 0.3284 -0.0416 0.1832 0.067 Uiso 1 1 calc R . .
C31 C 0.27689(8) 0.07696(12) 0.20248(19) 0.0408(4) Uani 1 1 d . . .
C32 C -0.00450(9) 0.22313(13) 0.3360(2) 0.0496(4) Uani 1 1 d . . .
H32A H -0.0245 0.1655 0.3473 0.059 Uiso 1 1 calc R . .
C33 C -0.04202(10) 0.30179(15) 0.3131(3) 0.0640(6) Uani 1 1 d . . .
H33A H -0.0872 0.2968 0.3101 0.077 Uiso 1 1 calc R . .
C34 C -0.01316(12) 0.38700(14) 0.2949(2) 0.0626(6) Uani 1 1 d . . .
H34A H -0.0387 0.4399 0.2820 0.075 Uiso 1 1 calc R . .
C35 C 0.05355(11) 0.39395(13) 0.2958(2) 0.0560(5) Uani 1 1 d . . .
H35A H 0.0733 0.4513 0.2797 0.067 Uiso 1 1 calc R . .
C36 C 0.09138(10) 0.31634(11) 0.3204(2) 0.0459(4) Uani 1 1 d . . .
H36A H 0.1365 0.3219 0.3224 0.055 Uiso 1 1 calc R . .
C37 C 0.06271(8) 0.23005(11) 0.34205(18) 0.0384(4) Uani 1 1 d . . .
C38 C 0.32770(11) 0.07962(17) 0.5813(3) 0.0723(7) Uani 1 1 d . . .
H38A H 0.3421 0.0393 0.5056 0.108 Uiso 1 1 calc R . .
H38B H 0.3261 0.0454 0.6696 0.108 Uiso 1 1 calc R . .
H38C H 0.3576 0.1307 0.5908 0.108 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 106.71(11) . . ?
C8 O2 C7 108.09(13) . . ?
C2 C1 C6 121.2(2) . . ?
C2 C1 H1A 119.4 . . ?
C6 C1 H1A 119.4 . . ?
C3 C2 C1 120.6(2) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C3 C4 C5 120.8(2) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
C4 C5 C6 121.5(2) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 116.83(17) . . ?
C5 C6 C7 123.80(16) . . ?
C1 C6 C7 119.34(17) . . ?
C10 C7 O2 108.18(14) . . ?
C10 C7 C6 138.29(16) . . ?
O2 C7 C6 113.26(15) . . ?
C9 C8 O2 109.86(15) . . ?
C9 C8 C38 133.97(18) . . ?
O2 C8 C38 116.17(16) . . ?
C8 C9 C10 106.84(15) . . ?
C8 C9 C19 129.07(15) . . ?
C10 C9 C19 124.09(15) . . ?
C7 C10 C9 106.96(15) . . ?
C7 C10 C11 135.83(15) . . ?
C9 C10 C11 116.35(14) . . ?
O1 C11 C37 105.16(13) . . ?
O1 C11 C12 101.56(12) . . ?
C37 C11 C12 120.19(14) . . ?
O1 C11 C10 106.61(12) . . ?
C37 C11 C10 117.25(13) . . ?
C12 C11 C10 104.27(13) . . ?
C13 C12 C17 121.14(16) . . ?
C13 C12 C11 131.06(16) . . ?
C17 C12 C11 107.40(14) . . ?
C14 C13 C12 118.49(18) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
C15 C14 C13 120.60(19) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C14 C15 C16 120.88(17) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 118.86(18) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C12 119.99(17) . . ?
C16 C17 C18 131.44(16) . . ?
C12 C17 C18 108.54(14) . . ?
O1 C18 C20 109.88(13) . . ?
O1 C18 C17 101.37(12) . . ?
C20 C18 C17 114.90(13) . . ?
O1 C18 C19 105.49(12) . . ?
C20 C18 C19 112.07(13) . . ?
C17 C18 C19 112.14(14) . . ?
C9 C19 C31 112.81(13) . . ?
C9 C19 C18 108.15(13) . . ?
C31 C19 C18 111.16(14) . . ?
C9 C19 H19A 108.2 . . ?
C31 C19 H19A 108.2 . . ?
C18 C19 H19A 108.2 . . ?
C25 C20 C21 118.18(16) . . ?
C25 C20 C18 121.77(14) . . ?
C21 C20 C18 120.03(15) . . ?
C22 C21 C20 120.84(19) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C21 120.27(18) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 119.51(19) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24A 119.8 . . ?
C23 C24 H24A 119.8 . . ?
C24 C25 C20 120.74(17) . . ?
C24 C25 H25A 119.6 . . ?
C20 C25 H25A 119.6 . . ?
C27 C26 C31 120.92(19) . . ?
C27 C26 H26A 119.5 . . ?
C31 C26 H26A 119.5 . . ?
C28 C27 C26 120.3(2) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 119.7(2) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 H30A 119.6 . . ?
C31 C30 H30A 119.6 . . ?
C30 C31 C26 117.92(17) . . ?
C30 C31 C19 120.67(16) . . ?
C26 C31 C19 121.35(15) . . ?
C37 C32 C33 120.13(18) . . ?
C37 C32 H32A 119.9 . . ?
C33 C32 H32A 119.9 . . ?
C34 C33 C32 120.55(19) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.68(18) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C36 120.26(19) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C37 120.59(19) . . ?
C35 C36 H36A 119.7 . . ?
C37 C36 H36A 119.7 . . ?
C32 C37 C36 118.73(16) . . ?
C32 C37 C11 122.21(15) . . ?
C36 C37 C11 119.02(15) . . ?
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 1.4449(18) . ?
O1 C11 1.4538(19) . ?
O2 C8 1.365(2) . ?
O2 C7 1.385(2) . ?
C1 C2 1.375(3) . ?
C1 C6 1.393(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.373(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.358(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5A 0.9300 . ?
C6 C7 1.464(2) . ?
C7 C10 1.366(2) . ?
C8 C9 1.346(2) . ?
C8 C38 1.484(3) . ?
C9 C10 1.437(2) . ?
C9 C19 1.510(2) . ?
C10 C11 1.521(2) . ?
C11 C37 1.510(2) . ?
C11 C12 1.518(2) . ?
C12 C13 1.383(2) . ?
C12 C17 1.385(2) . ?
C13 C14 1.381(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.376(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.386(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.379(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.527(2) . ?
C18 C20 1.513(2) . ?
C18 C19 1.567(2) . ?
C19 C31 1.510(2) . ?
C19 H19A 0.9800 . ?
C20 C25 1.377(2) . ?
C20 C21 1.392(2) . ?
C21 C22 1.377(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.366(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.379(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(3) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.375(3) . ?
C26 C31 1.389(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.368(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.368(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.380(3) . ?
C29 H29A 0.9300 . ?
C30 C31 1.383(2) . ?
C30 H30A 0.9300 . ?
C32 C37 1.383(2) . ?
C32 C33 1.384(3) . ?
C32 H32A 0.9300 . ?
C33 C34 1.370(3) . ?
C33 H33A 0.9300 . ?
C34 C35 1.372(3) . ?
C34 H34A 0.9300 . ?
C35 C36 1.378(3) . ?
C35 H35A 0.9300 . ?
C36 C37 1.387(2) . ?
C36 H36A 0.9300 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
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 -1.4(3) . . . . ?
C1 C2 C3 C4 1.1(4) . . . . ?
C2 C3 C4 C5 0.2(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 0.9(3) . . . . ?
C4 C5 C6 C7 178.75(19) . . . . ?
C2 C1 C6 C5 0.4(3) . . . . ?
C2 C1 C6 C7 -177.56(19) . . . . ?
C8 O2 C7 C10 -2.33(18) . . . . ?
C8 O2 C7 C6 172.86(14) . . . . ?
C5 C6 C7 C10 -6.0(3) . . . . ?
C1 C6 C7 C10 171.8(2) . . . . ?
C5 C6 C7 O2 -179.12(17) . . . . ?
C1 C6 C7 O2 -1.3(2) . . . . ?
C7 O2 C8 C9 0.9(2) . . . . ?
C7 O2 C8 C38 -178.66(17) . . . . ?
O2 C8 C9 C10 0.9(2) . . . . ?
C38 C8 C9 C10 -179.7(2) . . . . ?
O2 C8 C9 C19 -178.33(16) . . . . ?
C38 C8 C9 C19 1.1(4) . . . . ?
O2 C7 C10 C9 2.81(18) . . . . ?
C6 C7 C10 C9 -170.53(19) . . . . ?
O2 C7 C10 C11 171.31(17) . . . . ?
C6 C7 C10 C11 -2.0(3) . . . . ?
C8 C9 C10 C7 -2.29(19) . . . . ?
C19 C9 C10 C7 176.96(15) . . . . ?
C8 C9 C10 C11 -173.37(15) . . . . ?
C19 C9 C10 C11 5.9(2) . . . . ?
C18 O1 C11 C37 -163.66(12) . . . . ?
C18 O1 C11 C12 -37.70(14) . . . . ?
C18 O1 C11 C10 71.18(15) . . . . ?
C7 C10 C11 O1 160.23(18) . . . . ?
C9 C10 C11 O1 -32.05(18) . . . . ?
C7 C10 C11 C37 42.8(3) . . . . ?
C9 C10 C11 C37 -149.48(15) . . . . ?
C7 C10 C11 C12 -92.8(2) . . . . ?
C9 C10 C11 C12 74.91(17) . . . . ?
O1 C11 C12 C13 -163.09(17) . . . . ?
C37 C11 C12 C13 -47.8(3) . . . . ?
C10 C11 C12 C13 86.2(2) . . . . ?
O1 C11 C12 C17 24.28(16) . . . . ?
C37 C11 C12 C17 139.61(15) . . . . ?
C10 C11 C12 C17 -86.40(16) . . . . ?
C17 C12 C13 C14 -1.8(3) . . . . ?
C11 C12 C13 C14 -173.54(18) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.8(3) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C12 -0.8(3) . . . . ?
C15 C16 C17 C18 177.13(18) . . . . ?
C13 C12 C17 C16 2.0(3) . . . . ?
C11 C12 C17 C16 175.54(16) . . . . ?
C13 C12 C17 C18 -176.36(15) . . . . ?
C11 C12 C17 C18 -2.84(18) . . . . ?
C11 O1 C18 C20 157.76(13) . . . . ?
C11 O1 C18 C17 35.79(15) . . . . ?
C11 O1 C18 C19 -81.25(14) . . . . ?
C16 C17 C18 O1 162.06(18) . . . . ?
C12 C17 C18 O1 -19.80(17) . . . . ?
C16 C17 C18 C20 43.6(3) . . . . ?
C12 C17 C18 C20 -138.22(14) . . . . ?
C16 C17 C18 C19 -85.9(2) . . . . ?
C12 C17 C18 C19 92.28(15) . . . . ?
C8 C9 C19 C31 -71.0(2) . . . . ?
C10 C9 C19 C31 109.90(18) . . . . ?
C8 C9 C19 C18 165.62(17) . . . . ?
C10 C9 C19 C18 -13.5(2) . . . . ?
O1 C18 C19 C9 47.81(16) . . . . ?
C20 C18 C19 C9 167.36(13) . . . . ?
C17 C18 C19 C9 -61.68(16) . . . . ?
O1 C18 C19 C31 -76.54(15) . . . . ?
C20 C18 C19 C31 43.01(17) . . . . ?
C17 C18 C19 C31 173.97(13) . . . . ?
O1 C18 C20 C25 -0.8(2) . . . . ?
C17 C18 C20 C25 112.70(17) . . . . ?
C19 C18 C20 C25 -117.76(17) . . . . ?
O1 C18 C20 C21 177.47(15) . . . . ?
C17 C18 C20 C21 -69.0(2) . . . . ?
C19 C18 C20 C21 60.5(2) . . . . ?
C25 C20 C21 C22 -1.5(3) . . . . ?
C18 C20 C21 C22 -179.85(18) . . . . ?
C20 C21 C22 C23 1.1(3) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C23 C24 C25 C20 0.0(3) . . . . ?
C21 C20 C25 C24 0.9(3) . . . . ?
C18 C20 C25 C24 179.26(18) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 -1.5(3) . . . . ?
C27 C28 C29 C30 1.9(3) . . . . ?
C28 C29 C30 C31 -0.5(3) . . . . ?
C29 C30 C31 C26 -1.2(3) . . . . ?
C29 C30 C31 C19 176.13(18) . . . . ?
C27 C26 C31 C30 1.6(3) . . . . ?
C27 C26 C31 C19 -175.71(17) . . . . ?
C9 C19 C31 C30 130.25(17) . . . . ?
C18 C19 C31 C30 -108.08(18) . . . . ?
C9 C19 C31 C26 -52.5(2) . . . . ?
C18 C19 C31 C26 69.15(19) . . . . ?
C37 C32 C33 C34 0.6(3) . . . . ?
C32 C33 C34 C35 1.6(3) . . . . ?
C33 C34 C35 C36 -2.5(3) . . . . ?
C34 C35 C36 C37 1.1(3) . . . . ?
C33 C32 C37 C36 -2.0(3) . . . . ?
C33 C32 C37 C11 -179.89(18) . . . . ?
C35 C36 C37 C32 1.1(3) . . . . ?
C35 C36 C37 C11 179.09(17) . . . . ?
O1 C11 C37 C32 103.25(18) . . . . ?
C12 C11 C37 C32 -10.2(2) . . . . ?
C10 C11 C37 C32 -138.54(17) . . . . ?
O1 C11 C37 C36 -74.64(18) . . . . ?
C12 C11 C37 C36 171.92(15) . . . . ?
C10 C11 C37 C36 43.6(2) . . . . ?
