#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/79/2017932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2017932
loop_
_publ_author_name
'Strübe, Frank'
'Mattay, Jochen'
'Neumann, Beate'
'Stammler, Hans-Georg'
_publ_section_title
;
 Rotationally-hindered furyl fulgides
;
_journal_coeditor_code           EG3067
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o33
_journal_page_last               o36
_journal_paper_doi               10.1107/S0108270110049401
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C19 H18 O5'
_chemical_formula_moiety         'C19 H18 O5'
_chemical_formula_sum            'C19 H18 O5'
_chemical_formula_weight         326.33
_chemical_name_systematic
;
3-isopropylidene-4-[(E)-1-(5-methoxy-2-methyl-1-benzofuran-3-
yl)ethylidene]tetrahydrofuran-2,5-dione
;
_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                103.8136(12)
_cell_angle_beta                 91.1022(13)
_cell_angle_gamma                106.5927(12)
_cell_formula_units_Z            4
_cell_length_a                   7.1750(2)
_cell_length_b                   12.0569(2)
_cell_length_c                   19.9592(4)
_cell_measurement_reflns_used    28103
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1599.77(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Bruker, 2004)'
_computing_data_reduction
'SCALEPACK and DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_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  0.040
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38746
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(DENZO and SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.277
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0396
_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)+(0.0575P)²+0.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1069
_reflns_number_gt                5802
_reflns_number_total             7318
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3067.cif
_cod_data_source_block           III-E
_cod_database_code               2017932
_cod_database_fobs_code          2017932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O1 0.83247(13) 0.42934(8) -0.10941(5) 0.0278(2) Uani d . 1 . .
O O2 0.84769(13) 0.57350(8) -0.01315(5) 0.0276(2) Uani d . 1 . .
O O3 0.78118(16) 0.25524(10) -0.18915(5) 0.0395(3) Uani d . 1 . .
O O4 0.54766(12) 0.08759(7) 0.09187(4) 0.02121(19) Uani d . 1 . .
O O5 -0.03222(13) 0.25903(8) 0.20856(5) 0.0249(2) Uani d . 1 . .
O O6 0.19367(13) 1.06123(8) 0.57325(5) 0.0270(2) Uani d . 1 . .
O O7 0.24410(13) 1.08504(8) 0.46656(5) 0.0286(2) Uani d . 1 . .
O O8 0.12701(16) 0.98909(10) 0.66622(5) 0.0371(3) Uani d . 1 . .
O O9 0.01193(12) 0.50256(7) 0.40880(4) 0.02073(19) Uani d . 1 . .
O O10 0.68627(13) 0.55086(8) 0.27943(5) 0.0271(2) Uani d . 1 . .
C C1 0.77789(18) 0.47028(11) -0.04341(7) 0.0229(3) Uani d . 1 . .
C C2 0.64341(17) 0.36724(10) -0.02416(6) 0.0194(2) Uani d . 1 . .
C C3 0.58961(18) 0.26948(11) -0.08837(6) 0.0212(3) Uani d . 1 . .
C C4 0.73649(19) 0.30723(12) -0.13588(7) 0.0261(3) Uani d . 1 . .
C C5 0.41913(18) 0.18098(11) -0.11029(6) 0.0211(3) Uani d . 1 . .
C C6 0.3731(2) 0.09948(12) -0.18220(6) 0.0264(3) Uani d . 1 . .
H H6A 0.4871 0.1173 -0.2085 0.040 Uiso calc R 1 . .
H H6B 0.2621 0.1119 -0.2055 0.040 Uiso calc R 1 . .
H H6C 0.3400 0.0161 -0.1795 0.040 Uiso calc R 1 . .
C C7 0.25495(18) 0.16127(11) -0.06501(7) 0.0245(3) Uani d . 1 . .
H H7A 0.2666 0.1032 -0.0394 0.037 Uiso calc R 1 . .
H H7B 0.1300 0.1305 -0.0938 0.037 Uiso calc R 1 . .
H H7C 0.2609 0.2372 -0.0322 0.037 Uiso calc R 1 . .
C C8 0.60882(17) 0.37010(10) 0.04286(6) 0.0191(2) Uani d . 1 . .
C C9 0.65576(18) 0.48588(11) 0.09897(6) 0.0217(3) Uani d . 1 . .
H H9A 0.7960 0.5138 0.1138 0.033 Uiso calc R 1 . .
H H9B 0.5820 0.4724 0.1386 0.033 Uiso calc R 1 . .
H H9C 0.6197 0.5464 0.0809 0.033 Uiso calc R 1 . .
C C10 0.54151(17) 0.26032(10) 0.06656(6) 0.0188(2) Uani d . 1 . .
C C11 0.39070(17) 0.23068(10) 0.11249(6) 0.0187(2) Uani d . 1 . .
C C12 0.24555(17) 0.28075(11) 0.13935(6) 0.0200(2) Uani d . 1 . .
H H12 0.2343 0.3524 0.1301 0.024 Uiso calc R 1 . .
C C13 0.11888(17) 0.22168(11) 0.17993(6) 0.0209(3) Uani d . 1 . .
C C14 0.13627(18) 0.11643(11) 0.19469(6) 0.0224(3) Uani d . 1 . .
H H14 0.0499 0.0798 0.2240 0.027 Uiso calc R 1 . .
C C15 0.27723(18) 0.06540(11) 0.16719(6) 0.0226(3) Uani d . 1 . .
H H15 0.2886 -0.0064 0.1762 0.027 Uiso calc R 1 . .
C C16 0.40091(18) 0.12450(10) 0.12591(6) 0.0203(2) Uani d . 1 . .
C C17 0.62971(17) 0.17192(10) 0.05623(6) 0.0193(2) Uani d . 1 . .
C C18 0.79861(18) 0.15372(11) 0.01844(6) 0.0222(3) Uani d . 1 . .
H H18A 0.7516 0.0930 -0.0255 0.033 Uiso calc R 1 . .
H H18B 0.8816 0.1269 0.0467 0.033 Uiso calc R 1 . .
H H18C 0.8743 0.2292 0.0092 0.033 Uiso calc R 1 . .
C C19 -0.0470(2) 0.37033(12) 0.19978(7) 0.0266(3) Uani d . 1 . .
H H19A 0.0734 0.4341 0.2202 0.040 Uiso calc R 1 . .
H H19B -0.1581 0.3883 0.2229 0.040 Uiso calc R 1 . .
H H19C -0.0664 0.3651 0.1503 0.040 Uiso calc R 1 . .
C C20 0.23237(17) 1.02088(11) 0.50498(7) 0.0225(3) Uani d . 1 . .
C C21 0.23856(17) 0.89626(10) 0.49370(6) 0.0199(2) Uani d . 1 . .
C C22 0.23080(17) 0.87166(11) 0.56294(6) 0.0212(3) Uani d . 1 . .
C C23 0.17559(19) 0.97184(12) 0.60832(7) 0.0257(3) Uani d . 1 . .
C C24 0.30070(17) 0.79572(11) 0.58899(6) 0.0217(3) Uani d . 1 . .
C C25 0.2977(2) 0.79252(13) 0.66383(7) 0.0291(3) Uani d . 1 . .
H H25A 0.4298 0.8305 0.6874 0.044 Uiso calc R 1 . .
H H25B 0.2520 0.7092 0.6668 0.044 Uiso calc R 1 . .
H H25C 0.2095 0.8358 0.6861 0.044 Uiso calc R 1 . .
C C26 0.39663(18) 0.71076(11) 0.54697(7) 0.0228(3) Uani d . 1 . .
H H26A 0.3006 0.6316 0.5304 0.034 Uiso calc R 1 . .
H H26B 0.5040 0.7050 0.5758 0.034 Uiso calc R 1 . .
H H26C 0.4481 0.7401 0.5072 0.034 Uiso calc R 1 . .
C C27 0.22750(17) 0.82663(10) 0.42822(6) 0.0195(2) Uani d . 1 . .
C C28 0.25997(19) 0.87850(11) 0.36601(7) 0.0238(3) Uani d . 1 . .
H H28A 0.1476 0.9045 0.3556 0.036 Uiso calc R 1 . .
H H28B 0.2750 0.8174 0.3260 0.036 Uiso calc R 1 . .
H H28C 0.3784 0.9472 0.3761 0.036 Uiso calc R 1 . .
C C29 0.17468(17) 0.69556(10) 0.41283(6) 0.0188(2) Uani d . 1 . .
C C30 0.27989(18) 0.61997(10) 0.37302(6) 0.0193(2) Uani d . 1 . .
C C31 0.45498(18) 0.64168(11) 0.34141(6) 0.0211(2) Uani d . 1 . .
H H31 0.5284 0.7204 0.3405 0.025 Uiso calc R 1 . .
C C32 0.51657(18) 0.54338(11) 0.31157(6) 0.0214(3) Uani d . 1 . .
C C33 0.40928(19) 0.42672(11) 0.31314(6) 0.0228(3) Uani d . 1 . .
H H33 0.4557 0.3616 0.2920 0.027 Uiso calc R 1 . .
C C34 0.23757(18) 0.40485(11) 0.34486(6) 0.0216(3) Uani d . 1 . .
H H34 0.1652 0.3264 0.3467 0.026 Uiso calc R 1 . .
C C35 0.17672(18) 0.50393(11) 0.37380(6) 0.0199(2) Uani d . 1 . .
C C36 0.01579(18) 0.62109(10) 0.43240(6) 0.0198(2) Uani d . 1 . .
C C37 -0.15005(18) 0.64132(11) 0.47109(7) 0.0225(3) Uani d . 1 . .
H H37A -0.1381 0.6253 0.5166 0.034 Uiso calc R 1 . .
H H37B -0.2728 0.5876 0.4452 0.034 Uiso calc R 1 . .
H H37C -0.1492 0.7246 0.4772 0.034 Uiso calc R 1 . .
C C38 0.7970(2) 0.66647(12) 0.27383(7) 0.0302(3) Uani d . 1 . .
H H38A 0.7176 0.6974 0.2468 0.045 Uiso calc R 1 . .
H H38B 0.9143 0.6607 0.2506 0.045 Uiso calc R 1 . .
H H38C 0.8353 0.7208 0.3202 0.045 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 O1 C4 . . 110.42(9) ?
C17 O4 C16 . . 106.12(9) ?
C13 O5 C19 . . 116.75(9) ?
C20 O6 C23 . . 110.26(9) ?
C35 O9 C36 . . 106.03(9) ?
C32 O10 C38 . . 116.90(10) ?
O2 C1 O1 . . 118.97(11) ?
O2 C1 C2 . . 132.87(12) ?
O1 C1 C2 . . 108.09(10) ?
C8 C2 C1 . . 121.62(11) ?
C8 C2 C3 . . 132.19(11) ?
C1 C2 C3 . . 105.69(10) ?
C5 C3 C2 . . 129.69(11) ?
C5 C3 C4 . . 122.85(11) ?
C2 C3 C4 . . 105.08(10) ?
O3 C4 O1 . . 118.97(12) ?
O3 C4 C3 . . 133.00(13) ?
O1 C4 C3 . . 108.02(10) ?
C3 C5 C7 . . 121.93(11) ?
C3 C5 C6 . . 123.77(11) ?
C7 C5 C6 . . 114.22(11) ?
C5 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
C5 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
C5 C7 H7A . . 109.5 ?
C5 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C5 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C2 C8 C10 . . 121.83(11) ?
C2 C8 C9 . . 122.35(11) ?
C10 C8 C9 . . 115.56(10) ?
C8 C9 H9A . . 109.5 ?
C8 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C8 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C17 C10 C11 . . 106.31(10) ?
C17 C10 C8 . . 124.95(11) ?
C11 C10 C8 . . 128.23(11) ?
C16 C11 C12 . . 119.84(11) ?
C16 C11 C10 . . 105.59(10) ?
C12 C11 C10 . . 134.45(11) ?
C13 C12 C11 . . 117.45(11) ?
C13 C12 H12 . . 121.3 ?
C11 C12 H12 . . 121.3 ?
O5 C13 C12 . . 123.86(11) ?
O5 C13 C14 . . 114.50(10) ?
C12 C13 C14 . . 121.64(11) ?
C15 C14 C13 . . 121.09(11) ?
C15 C14 H14 . . 119.5 ?
C13 C14 H14 . . 119.5 ?
C14 C15 C16 . . 116.59(11) ?
C14 C15 H15 . . 121.7 ?
C16 C15 H15 . . 121.7 ?
O4 C16 C15 . . 126.11(11) ?
O4 C16 C11 . . 110.54(10) ?
C15 C16 C11 . . 123.34(11) ?
C10 C17 O4 . . 111.44(10) ?
C10 C17 C18 . . 132.88(11) ?
O4 C17 C18 . . 115.58(10) ?
C17 C18 H18A . . 109.5 ?
C17 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C17 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
O5 C19 H19A . . 109.5 ?
O5 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O5 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
O7 C20 O6 . . 118.97(11) ?
O7 C20 C21 . . 132.16(12) ?
O6 C20 C21 . . 108.73(10) ?
C27 C21 C20 . . 120.29(11) ?
C27 C21 C22 . . 133.53(11) ?
C20 C21 C22 . . 105.65(10) ?
C24 C22 C21 . . 130.98(11) ?
C24 C22 C23 . . 122.02(11) ?
C21 C22 C23 . . 105.27(10) ?
O8 C23 O6 . . 118.50(12) ?
O8 C23 C22 . . 133.05(13) ?
O6 C23 C22 . . 108.41(10) ?
C22 C24 C26 . . 123.43(11) ?
C22 C24 C25 . . 123.25(11) ?
C26 C24 C25 . . 113.27(11) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C21 C27 C29 . . 122.25(11) ?
C21 C27 C28 . . 122.29(11) ?
C29 C27 C28 . . 115.41(10) ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C36 C29 C30 . . 106.59(10) ?
C36 C29 C27 . . 126.72(11) ?
C30 C29 C27 . . 126.69(11) ?
C35 C30 C31 . . 119.89(11) ?
C35 C30 C29 . . 105.56(10) ?
C31 C30 C29 . . 134.40(11) ?
C32 C31 C30 . . 117.25(11) ?
C32 C31 H31 . . 121.4 ?
C30 C31 H31 . . 121.4 ?
O10 C32 C31 . . 123.83(11) ?
O10 C32 C33 . . 114.46(11) ?
C31 C32 C33 . . 121.69(11) ?
C34 C33 C32 . . 121.34(11) ?
C34 C33 H33 . . 119.3 ?
C32 C33 H33 . . 119.3 ?
C33 C34 C35 . . 116.29(11) ?
C33 C34 H34 . . 121.9 ?
C35 C34 H34 . . 121.9 ?
O9 C35 C30 . . 110.65(10) ?
O9 C35 C34 . . 125.79(11) ?
C30 C35 C34 . . 123.52(11) ?
C29 C36 O9 . . 111.11(10) ?
C29 C36 C37 . . 133.34(11) ?
O9 C36 C37 . . 115.53(10) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
O10 C38 H38A . . 109.5 ?
O10 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
O10 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . 1.3972(15) ?
O1 C4 . 1.3987(16) ?
O2 C1 . 1.1991(15) ?
O3 C4 . 1.1983(16) ?
O4 C17 . 1.3805(14) ?
O4 C16 . 1.3853(14) ?
O5 C13 . 1.3727(14) ?
O5 C19 . 1.4268(15) ?
O6 C20 . 1.3949(16) ?
O6 C23 . 1.3973(16) ?
O7 C20 . 1.2008(16) ?
O8 C23 . 1.2009(16) ?
O9 C35 . 1.3829(14) ?
O9 C36 . 1.3858(14) ?
O10 C32 . 1.3774(15) ?
O10 C38 . 1.4256(16) ?
C1 C2 . 1.4763(16) ?
C2 C8 . 1.3592(17) ?
C2 C3 . 1.4768(17) ?
C3 C5 . 1.3554(18) ?
C3 C4 . 1.4790(17) ?
C5 C7 . 1.4982(17) ?
C5 C6 . 1.5024(17) ?
C5 C17 . 3.6629(17) ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 C10 . 1.4669(16) ?
C8 C9 . 1.5122(17) ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 C17 . 1.3654(17) ?
C10 C11 . 1.4534(16) ?
C11 C16 . 1.3901(17) ?
C11 C12 . 1.4010(16) ?
C12 C13 . 1.3869(17) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.4072(18) ?
C14 C15 . 1.3850(18) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.3862(17) ?
C15 H15 . 0.9500 ?
C17 C18 . 1.4811(16) ?
C18 H18A . 0.9800 ?
C18 H18B . 0.9800 ?
C18 H18C . 0.9800 ?
C19 H19A . 0.9800 ?
C19 H19B . 0.9800 ?
C19 H19C . 0.9800 ?
C20 C21 . 1.4789(17) ?
C21 C27 . 1.3614(17) ?
C21 C22 . 1.4800(17) ?
C22 C24 . 1.3564(18) ?
C22 C23 . 1.4836(17) ?
C24 C26 . 1.4970(17) ?
C24 C25 . 1.5038(17) ?
C24 C36 . 3.5403(17) ?
C25 H25A . 0.9800 ?
C25 H25B . 0.9800 ?
C25 H25C . 0.9800 ?
C26 H26A . 0.9800 ?
C26 H26B . 0.9800 ?
C26 H26C . 0.9800 ?
C27 C29 . 1.4686(16) ?
C27 C28 . 1.5119(17) ?
C28 H28A . 0.9800 ?
C28 H28B . 0.9800 ?
C28 H28C . 0.9800 ?
C29 C36 . 1.3632(17) ?
C29 C30 . 1.4497(16) ?
C30 C35 . 1.3875(17) ?
C30 C31 . 1.4024(17) ?
C31 C32 . 1.3881(17) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.4055(18) ?
C33 C34 . 1.3829(18) ?
C33 H33 . 0.9500 ?
C34 C35 . 1.3890(17) ?
C34 H34 . 0.9500 ?
C36 C37 . 1.4774(16) ?
C37 H37A . 0.9800 ?
C37 H37B . 0.9800 ?
C37 H37C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 C8 C10 C17 . . . . 52.48(18) ?
C3 C2 C8 C10 . . . . 14.7(2) ?
C8 C2 C3 C5 . . . . 41.9(2) ?
C2 C8 C10 C11 . . . . -136.83(13) ?
C1 C2 C3 C5 . . . . -146.29(13) ?
C21 C27 C29 C36 . . . . 51.58(19) ?
C22 C21 C27 C29 . . . . 9.0(2) ?
C27 C21 C22 C24 . . . . 36.3(2) ?
C21 C27 C29 C30 . . . . -129.36(13) ?
C20 C21 C22 C24 . . . . -152.36(13) ?
