#------------------------------------------------------------------------------
#$Date: 2016-03-21 04:30:10 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178471 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/92/4029258.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_4029258
loop_
_publ_author_name
'Hu, Yancheng'
'Yi, Ruxia'
'Wang, Chunxiang'
'Xin, Xiaoyi'
'Wu, Fan'
'Wan, Boshun'
_publ_section_title
;
 From Propargylamides to Oxazole Derivatives: NIS-Mediated Cyclization and
 Further Oxidation by Dioxygen.
;
_journal_issue                   7
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3052
_journal_page_last               3059
_journal_paper_doi               10.1021/jo5001719
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C38 H36 I N2 O7 S'
_chemical_formula_weight         791.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.711(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0257(8)
_cell_length_b                   21.929(2)
_cell_length_c                   15.9556(14)
_cell_measurement_temperature    296(2)
_cell_volume                     3506.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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_measurement_device_type  'Smart Apex II CCD'
_diffrn_measurement_method       'omega scans'
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0472
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.9898
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.951
_refine_diff_density_min         -1.369
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6163
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      2.137
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0582
_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)+(0.0793P)²+0.7262P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1730
_reflns_number_gt                3644
_reflns_number_total             6163
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo5001719_si_001.cif
_cod_data_source_block           123
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for
 ./tmp-cod-update-bibliographies-12971/cifs/4029258.cif.
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4029258
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
O6 O 1.2044(6) -0.0151(3) 0.3325(5) 0.0680(18) Uani 1 1 d .
I1 I 1.08183(13) 0.05853(5) 0.17355(6) 0.1336(6) Uani 1 1 d U
S1 S 0.9084(2) 0.27905(11) 0.35901(15) 0.0526(6) Uani 1 1 d .
O5 O 0.9402(5) 0.1088(3) 0.4139(3) 0.0488(14) Uani 1 1 d .
O1 O 0.9455(6) 0.2930(3) 0.2762(4) 0.0693(19) Uani 1 1 d .
C10 C 0.8949(9) 0.2244(5) 0.5750(6) 0.061(3) Uani 1 1 d .
H10A H 0.9777 0.2462 0.5730 0.073 Uiso 1 1 d R
C14 C 0.9560(8) 0.1698(4) 0.4419(5) 0.046(2) Uani 1 1 d .
O7 O 1.2813(7) 0.0564(4) 0.4202(5) 0.092(2) Uani 1 1 d .
C5 C 0.7398(8) 0.3007(4) 0.3648(5) 0.050(2) Uani 1 1 d .
N2 N 1.0980(6) 0.1780(3) 0.4673(4) 0.0477(17) Uani 1 1 d .
O3 O 1.1896(6) 0.2172(4) 0.3469(5) 0.079(2) Uani 1 1 d .
C4 C 0.6846(9) 0.3141(5) 0.4402(6) 0.063(3) Uani 1 1 d .
H4A H 0.7361 0.3082 0.4912 0.075 Uiso 1 1 d R
C18 C 1.2016(8) 0.1992(4) 0.4176(6) 0.058(2) Uani 1 1 d .
C19 C 0.9730(8) 0.1074(4) 0.3306(5) 0.050(2) Uani 1 1 d .
C20 C 0.9292(9) 0.1667(4) 0.2907(5) 0.052(2) Uani 1 1 d .
H20A H 0.9993 0.1825 0.2572 0.062 Uiso 1 1 d R
C11 C 0.8643(7) 0.1815(4) 0.5145(5) 0.046(2) Uani 1 1 d .
C6 C 0.6649(10) 0.3085(5) 0.2923(6) 0.071(3) Uani 1 1 d .
H6A H 0.7034 0.2990 0.2395 0.086 Uiso 1 1 d R
C12 C 0.7465(8) 0.1487(5) 0.5179(6) 0.059(2) Uani 1 1 d .
H12A H 0.7243 0.1188 0.4758 0.071 Uiso 1 1 d R
C3 C 0.5545(10) 0.3352(5) 0.4418(6) 0.067(3) Uani 1 1 d .
H3A H 0.5166 0.3446 0.4948 0.081 Uiso 1 1 d R
C16 C 1.2958(8) 0.1628(5) 0.5485(6) 0.063(3) Uani 1 1 d .
H16A H 1.3138 0.1885 0.5962 0.075 Uiso 1 1 d R
H16B H 1.3466 0.1258 0.5549 0.075 Uiso 1 1 d R
C27 C 1.0325(9) 0.0594(5) 0.2990(6) 0.063(3) Uani 1 1 d .
C8 C 0.6916(11) 0.2036(6) 0.6422(7) 0.080(3) Uani 1 1 d .
H8A H 0.6301 0.2118 0.6858 0.096 Uiso 1 1 d R
C13 C 0.6611(9) 0.1605(6) 0.5832(7) 0.077(3) Uani 1 1 d .
H13A H 0.5800 0.1376 0.5873 0.092 Uiso 1 1 d R
C30 C 1.4352(9) -0.0021(4) 0.3437(6) 0.057(2) Uani 1 1 d .
C35 C 1.4511(10) -0.0375(5) 0.2733(7) 0.074(3) Uani 1 1 d .
H35A H 1.3748 -0.0512 0.2408 0.089 Uiso 1 1 d R
C21 C 0.8015(10) 0.1618(4) 0.2381(6) 0.061(3) Uani 1 1 d .
C29 C 1.3015(10) 0.0171(5) 0.3701(7) 0.062(3) Uani 1 1 d .
C28 C 1.0694(9) 0.0035(5) 0.3486(7) 0.072(3) Uani 1 1 d .
H28A H 1.0613 0.0119 0.4073 0.087 Uiso 1 1 d R
H28B H 1.0089 -0.0289 0.3337 0.087 Uiso 1 1 d R
C2 C 0.4782(9) 0.3435(5) 0.3689(7) 0.064(3) Uani 1 1 d .
C17 C 1.3292(9) 0.1953(5) 0.4683(6) 0.067(3) Uani 1 1 d .
H17A H 1.3632 0.2354 0.4800 0.080 Uiso 1 1 d R
H17B H 1.3950 0.1728 0.4386 0.080 Uiso 1 1 d R
C7 C 0.5364(11) 0.3303(5) 0.2951(7) 0.076(3) Uani 1 1 d .
H7A H 0.4866 0.3362 0.2434 0.092 Uiso 1 1 d R
C22 C 0.6836(11) 0.1441(5) 0.2742(7) 0.080(3) Uani 1 1 d .
H22A H 0.6812 0.1376 0.3336 0.096 Uiso 1 1 d R
C24 C 0.5722(18) 0.1467(6) 0.1409(11) 0.106(5) Uani 1 1 d .
H24A H 0.4931 0.1403 0.1067 0.127 Uiso 1 1 d R
C33 C 1.6871(11) -0.0362(6) 0.2978(9) 0.088(4) Uani 1 1 d .
H33A H 1.7746 -0.0486 0.2819 0.105 Uiso 1 1 d R
C31 C 1.5473(10) 0.0151(5) 0.3915(7) 0.071(3) Uani 1 1 d .
H31A H 1.5360 0.0396 0.4406 0.085 Uiso 1 1 d R
C32 C 1.6721(12) -0.0016(6) 0.3686(9) 0.086(3) Uani 1 1 d .
H32A H 1.7490 0.0100 0.4022 0.104 Uiso 1 1 d R
C34 C 1.5794(12) -0.0534(6) 0.2498(8) 0.086(3) Uani 1 1 d U
H34A H 1.5925 -0.0763 0.1995 0.104 Uiso 1 1 d R
C9 C 0.8077(11) 0.2357(6) 0.6389(6) 0.078(3) Uani 1 1 d .
H9A H 0.8290 0.2657 0.6810 0.094 Uiso 1 1 d R
C1 C 0.3378(10) 0.3686(6) 0.3711(8) 0.089(4) Uani 1 1 d .
H1B H 0.3005 0.3711 0.3151 0.133 Uiso 1 1 d R
H1C H 0.2834 0.3424 0.4041 0.133 Uiso 1 1 d R
H1D H 0.3407 0.4085 0.3957 0.133 Uiso 1 1 d R
C26 C 0.8017(13) 0.1736(6) 0.1539(6) 0.084(4) Uani 1 1 d .
H26A H 0.8829 0.1867 0.1291 0.101 Uiso 1 1 d R
C25 C 0.6869(19) 0.1664(8) 0.1047(8) 0.110(5) Uani 1 1 d .
H25A H 0.6871 0.1757 0.0459 0.132 Uiso 1 1 d R
C23 C 0.5695(13) 0.1366(6) 0.2249(10) 0.108(5) Uani 1 1 d .
H23A H 0.4881 0.1231 0.2491 0.129 Uiso 1 1 d R
N1 N 0.9164(6) 0.2045(3) 0.3666(4) 0.0446(16) Uani 1 1 d .
O2 O 0.9785(6) 0.3038(3) 0.4309(4) 0.0638(17) Uani 1 1 d .
O4 O 1.0856(6) 0.1179(3) 0.5860(4) 0.0677(19) Uani 1 1 d .
C15 C 1.1503(8) 0.1490(5) 0.5403(6) 0.054(2) Uani 1 1 d .
C36 C 0.562(3) 1.0071(13) 0.017(2) 0.237(14) Uani 1 1 d D
H36B H 0.5476 1.0044 0.0766 0.355 Uiso 1 1 d R
H36C H 0.5840 1.0483 0.0032 0.355 Uiso 1 1 d R
C37 C 0.672(3) 0.9647(14) -0.0039(19) 0.224(11) Uani 1 1 d DU
H37A H 0.6930 0.9671 -0.0621 0.269 Uiso 1 1 d R
H37B H 0.6564 0.9230 0.0118 0.269 Uiso 1 1 d R
C38 C 0.767(4) 0.996(2) 0.052(3) 0.35(2) Uani 1 1 d DU
H38A H 0.8521 0.9758 0.0473 0.532 Uiso 1 1 d R
H38B H 0.7754 1.0376 0.0350 0.532 Uiso 1 1 d R
H38C H 0.7390 0.9937 0.1084 0.532 Uiso 1 1 d 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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C29 O6 C28 116.5(8) .
O1 S1 O2 121.9(4) .
O1 S1 N1 105.7(4) .
O2 S1 N1 107.2(4) .
O1 S1 C5 105.7(4) .
O2 S1 C5 107.7(4) .
N1 S1 C5 108.0(4) .
C19 O5 C14 107.2(6) .
C11 C10 C9 120.4(9) .
C11 C10 H10A 119.6 .
C9 C10 H10A 120.0 .
O5 C14 N1 102.0(6) .
O5 C14 N2 107.4(6) .
N1 C14 N2 113.3(6) .
O5 C14 C11 109.6(6) .
N1 C14 C11 112.4(6) .
N2 C14 C11 111.6(7) .
C4 C5 C6 119.2(8) .
C4 C5 S1 121.2(7) .
C6 C5 S1 119.4(7) .
C18 N2 C15 110.6(7) .
C18 N2 C14 127.4(7) .
C15 N2 C14 120.0(6) .
C5 C4 C3 119.5(9) .
C5 C4 H4A 119.7 .
C3 C4 H4A 120.8 .
O3 C18 N2 125.9(8) .
O3 C18 C17 126.0(8) .
N2 C18 C17 108.1(8) .
C27 C19 O5 120.6(8) .
C27 C19 C20 131.0(8) .
O5 C19 C20 108.3(7) .
N1 C20 C19 99.7(7) .
N1 C20 C21 113.7(7) .
C19 C20 C21 113.8(8) .
N1 C20 H20A 109.7 .
C19 C20 H20A 109.8 .
C21 C20 H20A 109.8 .
C10 C11 C12 120.0(8) .
C10 C11 C14 121.5(7) .
C12 C11 C14 118.5(8) .
C5 C6 C7 120.4(9) .
C5 C6 H6A 119.2 .
C7 C6 H6A 120.4 .
C11 C12 C13 118.5(10) .
C11 C12 H12A 120.4 .
C13 C12 H12A 121.1 .
C4 C3 C2 121.8(9) .
C4 C3 H3A 119.0 .
C2 C3 H3A 119.2 .
C15 C16 C17 105.3(7) .
C15 C16 H16A 110.3 .
C17 C16 H16A 110.7 .
C15 C16 H16B 110.6 .
C17 C16 H16B 111.0 .
H16A C16 H16B 108.9 .
C19 C27 C28 123.9(9) .
C19 C27 I1 120.0(7) .
C28 C27 I1 116.1(7) .
C13 C8 C9 120.4(10) .
C13 C8 H8A 119.7 .
C9 C8 H8A 119.9 .
C8 C13 C12 121.1(10) .
C8 C13 H13A 119.3 .
C12 C13 H13A 119.6 .
C35 C30 C31 119.2(9) .
C35 C30 C29 121.3(9) .
C31 C30 C29 119.4(9) .
C30 C35 C34 119.3(10) .
C30 C35 H35A 120.5 .
C34 C35 H35A 120.2 .
C26 C21 C22 119.2(10) .
C26 C21 C20 120.3(10) .
C22 C21 C20 120.6(8) .
O7 C29 O6 123.2(9) .
O7 C29 C30 124.6(10) .
O6 C29 C30 112.2(9) .
O6 C28 C27 110.8(8) .
O6 C28 H28A 109.6 .
C27 C28 H28A 109.3 .
O6 C28 H28B 109.6 .
C27 C28 H28B 109.2 .
H28A C28 H28B 108.3 .
C7 C2 C3 117.2(9) .
C7 C2 C1 121.4(10) .
C3 C2 C1 121.4(10) .
C18 C17 C16 106.1(7) .
C18 C17 H17A 110.1 .
C16 C17 H17A 110.8 .
C18 C17 H17B 110.6 .
C16 C17 H17B 110.5 .
H17A C17 H17B 108.7 .
C2 C7 C6 121.9(10) .
C2 C7 H7A 119.3 .
C6 C7 H7A 118.8 .
C23 C22 C21 120.0(11) .
C23 C22 H22A 120.1 .
C21 C22 H22A 119.9 .
C23 C24 C25 120.5(13) .
C23 C24 H24A 119.7 .
C25 C24 H24A 119.7 .
C34 C33 C32 120.8(11) .
C34 C33 H33A 119.3 .
C32 C33 H33A 119.9 .
C32 C31 C30 120.8(11) .
C32 C31 H31A 120.1 .
C30 C31 H31A 119.1 .
C31 C32 C33 119.5(11) .
C31 C32 H32A 120.5 .
C33 C32 H32A 120.0 .
C33 C34 C35 120.2(12) .
C33 C34 H34A 119.4 .
C35 C34 H34A 120.4 .
C8 C9 C10 119.6(11) .
C8 C9 H9A 120.0 .
C10 C9 H9A 120.4 .
C2 C1 H1B 109.6 .
C2 C1 H1C 109.8 .
H1B C1 H1C 109.5 .
C2 C1 H1D 108.9 .
H1B C1 H1D 109.5 .
H1C C1 H1D 109.5 .
C21 C26 C25 120.6(13) .
C21 C26 H26A 119.2 .
C25 C26 H26A 120.1 .
C24 C25 C26 119.4(13) .
C24 C25 H25A 120.3 .
C26 C25 H25A 120.3 .
C24 C23 C22 120.1(14) .
C24 C23 H23A 119.3 .
C22 C23 H23A 120.5 .
C14 N1 C20 110.7(6) .
C14 N1 S1 126.1(6) .
C20 N1 S1 120.2(6) .
O4 C15 N2 124.1(8) .
O4 C15 C16 127.4(9) .
N2 C15 C16 108.5(7) .
C36 C36 C37 115(3) 3_675
C36 C36 H36B 103.2 3_675
C37 C36 H36B 108.6 .
C36 C36 H36C 109.1 3_675
C37 C36 H36C 110.7 .
H36B C36 H36C 109.5 .
C38 C37 C36 93(3) .
C38 C37 H37A 113.6 .
C36 C37 H37A 112.0 .
C38 C37 H37B 113.2 .
C36 C37 H37B 114.1 .
H37A C37 H37B 110.3 .
C37 C38 H38A 108.3 .
C37 C38 H38B 109.9 .
H38A C38 H38B 109.5 .
C37 C38 H38C 110.3 .
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
O6 C29 1.331(12) .
O6 C28 1.444(11) .
I1 C27 2.075(10) .
S1 O1 1.417(6) .
S1 O2 1.433(7) .
S1 N1 1.642(7) .
S1 C5 1.761(9) .
O5 C19 1.379(9) .
O5 C14 1.416(10) .
C10 C11 1.376(12) .
C10 C9 1.385(13) .
C10 H10A 0.9600 .
C14 N1 1.467(10) .
C14 N2 1.480(10) .
C14 C11 1.522(11) .
O7 C29 1.196(11) .
C5 C4 1.370(12) .
C5 C6 1.372(13) .
N2 C18 1.404(10) .
N2 C15 1.415(11) .
O3 C18 1.198(11) .
C4 C3 1.385(12) .
C4 H4A 0.9600 .
C18 C17 1.497(13) .
C19 C27 1.320(12) .
C19 C20 1.507(12) .
C20 N1 1.476(11) .
C20 C21 1.513(13) .
C20 H20A 0.9600 .
C11 C12 1.385(12) .
C6 C7 1.376(14) .
C6 H6A 0.9599 .
C12 C13 1.392(13) .
C12 H12A 0.9600 .
C3 C2 1.384(14) .
C3 H3A 0.9599 .
C16 C15 1.492(12) .
C16 C17 1.510(13) .
C16 H16A 0.9599 .
C16 H16B 0.9599 .
C27 C28 1.499(14) .
C8 C13 1.362(16) .
C8 C9 1.363(16) .
C8 H8A 0.9600 .
C13 H13A 0.9600 .
C30 C35 1.379(14) .
C30 C31 1.391(13) .
C30 C29 1.479(13) .
C35 C34 1.395(15) .
C35 H35A 0.9601 .
C21 C26 1.369(13) .
C21 C22 1.386(14) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C2 C7 1.361(14) .
C2 C1 1.512(13) .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C7 H7A 0.9601 .
C22 C23 1.379(15) .
C22 H22A 0.9601 .
C24 C23 1.36(2) .
C24 C25 1.37(2) .
C24 H24A 0.9600 .
C33 C34 1.358(16) .
C33 C32 1.372(17) .
C33 H33A 0.9600 .
C31 C32 1.364(15) .
C31 H31A 0.9599 .
C32 H32A 0.9600 .
C34 H34A 0.9600 .
C9 H9A 0.9600 .
C1 H1B 0.9599 .
C1 H1C 0.9600 .
C1 H1D 0.9601 .
C26 C25 1.383(18) .
C26 H26A 0.9600 .
C25 H25A 0.9599 .
C23 H23A 0.9600 .
O4 C15 1.200(10) .
C36 C36 1.38(4) 3_675
C36 C37 1.490(17) .
C36 H36B 0.9601 .
C36 H36C 0.9600 .
C37 C38 1.454(18) .
C37 H37A 0.9601 .
C37 H37B 0.9599 .
C38 H38A 0.9600 .
C38 H38B 0.9599 .
C38 H38C 0.9600 .
