#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:32:22 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178395 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/17/4021735.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_4021735
loop_
_publ_author_name
'Shigeo Kohmoto'
'Yasunobu Someya'
'Hyuma Masu'
'Kentaro Yamaguchi'
'Keiki Kishikawa'
_publ_contact_author_address
;
 Department of Applied Chemistry and Biotechnology,
 Faculty of Engineering, Chiba University,
 1-33, Yayoi-cho, Inage-ku, Chiba 263-8522, Japan
;
_publ_contact_author_email       kohmoto@faculty.chiba-u.jp
_publ_contact_author_name        'Shigeo Kohmoto'
_publ_contact_author_phone       +81-43-290-3420
_publ_section_title
;
 Liquid Crystal and Crystal Structure of Octahomotetraoxacalix[4]arenes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4509
_journal_page_last               4515
_journal_paper_doi               10.1021/jo060355m
_journal_volume                  71
_journal_year                    2006
_chemical_formula_sum            'C68 H96 O16'
_chemical_formula_weight         1169.45
_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                102.227(2)
_cell_angle_beta                 94.988(2)
_cell_angle_gamma                99.295(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7628(9)
_cell_length_b                   12.5244(11)
_cell_length_c                   13.9344(12)
_cell_measurement_reflns_used    2085
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.3575
_cell_measurement_theta_min      2.4505
_cell_volume                     1630.3(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      150
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker Smart1000 CCD'
_diffrn_measurement_method       'ω 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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9851
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.9754
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.191
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0715
_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)+(0.1120P)²+0.5752P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2268
_reflns_number_gt                4272
_reflns_number_total             7111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo060355msi20060221_055154.cif
_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_database_code               4021735
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
O7 O 0.19562(18) 0.37878(15) 0.33354(12) 0.0419(5) Uani 1 1 d .
O3 O 0.40167(19) 0.84777(14) 0.49737(13) 0.0411(5) Uani 1 1 d .
O4 O 0.38160(18) 0.60183(13) 0.28639(12) 0.0372(4) Uani 1 1 d .
O8 O 0.62658(19) 0.88678(15) 0.68310(12) 0.0407(4) Uani 1 1 d .
O5 O 0.4841(2) 0.30071(16) -0.06342(14) 0.0551(6) Uani 1 1 d .
O6 O 0.4609(2) 0.13329(15) -0.02537(14) 0.0495(5) Uani 1 1 d .
O2 O 0.8801(2) 0.77399(18) 0.23231(14) 0.0535(5) Uani 1 1 d .
C5 C 0.6419(3) 0.7755(2) 0.31747(18) 0.0351(6) Uani 1 1 d .
H5 H 0.6399 0.7349 0.2514 0.042 Uiso 1 1 calc R
C6 C 0.5180(3) 0.77838(19) 0.35874(18) 0.0341(6) Uani 1 1 d .
C1 C 0.5234(3) 0.83815(19) 0.45620(18) 0.0343(6) Uani 1 1 d .
C18 C 0.2635(3) 0.3456(2) 0.25247(17) 0.0356(6) Uani 1 1 d .
C2 C 0.6499(3) 0.8953(2) 0.51154(18) 0.0364(6) Uani 1 1 d .
C22 C 0.3505(3) 0.2044(2) 0.14445(18) 0.0382(6) Uani 1 1 d .
H22 H 0.3685 0.1309 0.1276 0.046 Uiso 1 1 calc R
C21 C 0.3850(3) 0.2759(2) 0.08347(18) 0.0375(6) Uani 1 1 d .
C16 C 0.3836(3) 0.7174(2) 0.29684(19) 0.0370(6) Uani 1 1 d .
H16A H 0.3028 0.7389 0.3294 0.044 Uiso 1 1 calc R
H16B H 0.3782 0.7357 0.2311 0.044 Uiso 1 1 calc R
C3 C 0.7716(3) 0.8915(2) 0.46839(18) 0.0389(6) Uani 1 1 d .
H3 H 0.8584 0.9303 0.5052 0.047 Uiso 1 1 calc R
C20 C 0.3575(3) 0.3829(2) 0.10772(18) 0.0385(6) Uani 1 1 d .
H20 H 0.3812 0.4323 0.0660 0.046 Uiso 1 1 calc R
C4 C 0.7689(3) 0.8314(2) 0.37148(18) 0.0375(6) Uani 1 1 d .
C19 C 0.2961(3) 0.4191(2) 0.19157(18) 0.0360(6) Uani 1 1 d .
O1 O 1.0159(2) 0.8709(2) 0.37112(16) 0.0675(7) Uani 1 1 d .
C23 C 0.2902(3) 0.2377(2) 0.22959(18) 0.0364(6) Uani 1 1 d .
C30 C 0.4487(3) 0.2404(2) -0.00886(19) 0.0425(6) Uani 1 1 d .
C17 C 0.2673(3) 0.5356(2) 0.21698(19) 0.0396(6) Uani 1 1 d .
H17A H 0.2592 0.5652 0.1567 0.048 Uiso 1 1 calc R
H17B H 0.1786 0.5363 0.2463 0.048 Uiso 1 1 calc R
C34 C 0.6508(3) 0.9590(2) 0.61620(18) 0.0409(6) Uani 1 1 d .
H34A H 0.7423 1.0094 0.6386 0.049 Uiso 1 1 calc R
H34B H 0.5775 1.0053 0.6179 0.049 Uiso 1 1 calc R
C33 C 0.7474(3) 0.8435(2) 0.7068(2) 0.0428(6) Uani 1 1 d .
H33A H 0.8237 0.9045 0.7429 0.051 Uiso 1 1 calc R
H33B H 0.7798 0.8055 0.6454 0.051 Uiso 1 1 calc R
C25 C 0.1944(3) 0.4353(2) 0.50717(19) 0.0448(7) Uani 1 1 d .
H25A H 0.1343 0.3634 0.5065 0.054 Uiso 1 1 calc R
H25B H 0.1325 0.4871 0.4934 0.054 Uiso 1 1 calc R
C24 C 0.2868(3) 0.4181(2) 0.42667(18) 0.0416(6) Uani 1 1 d .
H24A H 0.3495 0.4887 0.4271 0.050 Uiso 1 1 calc R
H24B H 0.3450 0.3625 0.4365 0.050 Uiso 1 1 calc R
C26 C 0.2766(3) 0.4819(2) 0.60951(19) 0.0443(6) Uani 1 1 d .
H26A H 0.3387 0.5528 0.6096 0.053 Uiso 1 1 calc R
H26B H 0.3365 0.4292 0.6240 0.053 Uiso 1 1 calc R
C10 C 0.3399(3) 0.7524(2) 0.5314(2) 0.0452(7) Uani 1 1 d .
H10A H 0.4073 0.7356 0.5809 0.054 Uiso 1 1 calc R
H10B H 0.3137 0.6866 0.4752 0.054 Uiso 1 1 calc R
C31 C 0.5172(3) 0.0880(2) -0.1158(2) 0.0477(7) Uani 1 1 d .
H31A H 0.4818 0.1200 -0.1701 0.057 Uiso 1 1 calc R
H31B H 0.4853 0.0064 -0.1352 0.057 Uiso 1 1 calc R
C7 C 0.9018(3) 0.8298(2) 0.3282(2) 0.0463(7) Uani 1 1 d .
C27 C 0.1825(3) 0.5025(3) 0.6912(2) 0.0532(8) Uani 1 1 d .
H27A H 0.1212 0.5539 0.6757 0.064 Uiso 1 1 calc R
H27B H 0.1218 0.4313 0.6918 0.064 Uiso 1 1 calc R
C8 C 1.0031(3) 0.7653(4) 0.1819(2) 0.0698(10) Uani 1 1 d .
H8A H 1.0562 0.7132 0.2060 0.084 Uiso 1 1 calc R
H8B H 1.0651 0.8389 0.1939 0.084 Uiso 1 1 calc R
C32 C 0.6714(4) 0.1141(3) -0.1006(2) 0.0598(8) Uani 1 1 d .
H32A H 0.7028 0.1947 -0.0783 0.090 Uiso 1 1 calc R
H32B H 0.7075 0.0873 -0.1630 0.090 Uiso 1 1 calc R
H32C H 0.7065 0.0776 -0.0503 0.090 Uiso 1 1 calc R
C28 C 0.2629(4) 0.5510(3) 0.7928(2) 0.0730(10) Uani 1 1 d .
H28A H 0.3313 0.6176 0.7904 0.088 Uiso 1 1 calc R
H28B H 0.3159 0.4959 0.8115 0.088 Uiso 1 1 calc R
C11 C 0.2124(4) 0.7795(3) 0.5770(3) 0.0739(11) Uani 1 1 d .
H11A H 0.1564 0.7106 0.5875 0.089 Uiso 1 1 calc R
H11B H 0.1541 0.8090 0.5308 0.089 Uiso 1 1 calc R
C29 C 0.1690(6) 0.5833(4) 0.8722(3) 0.1030(16) Uani 1 1 d .
H29A H 0.1155 0.6374 0.8540 0.154 Uiso 1 1 calc R
H29B H 0.2269 0.6164 0.9359 0.154 Uiso 1 1 calc R
H29C H 0.1044 0.5170 0.8777 0.154 Uiso 1 1 calc R
C13 C 0.1336(6) 0.8856(6) 0.7330(5) 0.135(2) Uani 1 1 d .
H13A H 0.0748 0.8122 0.7291 0.162 Uiso 1 1 calc R
H13B H 0.0765 0.9274 0.6979 0.162 Uiso 1 1 calc R
C12 C 0.2508(5) 0.8664(4) 0.6777(3) 0.0901(13) Uani 1 1 d .
H12A H 0.3207 0.8414 0.7195 0.108 Uiso 1 1 calc R
H12B H 0.2957 0.9380 0.6651 0.108 Uiso 1 1 calc R
C15 C 0.0630(9) 0.9421(7) 0.9000(5) 0.185(4) Uani 1 1 d .
H15A H -0.0108 0.9801 0.8796 0.278 Uiso 1 1 calc R
H15B H 0.1061 0.9797 0.9674 0.278 Uiso 1 1 calc R
H15C H 0.0226 0.8647 0.8983 0.278 Uiso 1 1 calc R
C14 C 0.1608(7) 0.9444(7) 0.8377(7) 0.185(4) Uani 1 1 d .
H14A H 0.2403 0.9172 0.8674 0.222 Uiso 1 1 calc R
H14B H 0.1947 1.0237 0.8391 0.222 Uiso 1 1 calc R
C9 C 0.9518(4) 0.7231(4) 0.0736(3) 0.0908(14) Uani 1 1 d .
H9A H 0.8942 0.6489 0.0625 0.136 Uiso 1 1 calc R
H9B H 1.0320 0.7192 0.0362 0.136 Uiso 1 1 calc R
H9C H 0.8958 0.7737 0.0516 0.136 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
C18 O7 C24 114.42(19) . .
C1 O3 C10 115.07(18) . .
C16 O4 C17 112.07(18) . .
C33 O8 C34 111.6(2) . .
C30 O6 C31 116.9(2) . .
C7 O2 C8 116.8(2) . .
C6 C5 C4 120.8(2) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C1 118.6(2) . .
C5 C6 C16 118.6(2) . .
C1 C6 C16 122.7(2) . .
O3 C1 C2 118.4(2) . .
O3 C1 C6 120.0(2) . .
C2 C1 C6 121.4(2) . .
O7 C18 C23 119.6(2) . .
O7 C18 C19 119.0(2) . .
C23 C18 C19 121.3(2) . .
C3 C2 C1 118.7(2) . .
C3 C2 C34 121.7(2) . .
C1 C2 C34 119.6(2) . .
C21 C22 C23 121.4(2) . .
C21 C22 H22 119.3 . .
C23 C22 H22 119.3 . .
C22 C21 C20 119.2(2) . .
C22 C21 C30 121.8(2) . .
C20 C21 C30 119.0(2) . .
O4 C16 C6 107.5(2) . .
O4 C16 H16A 110.2 . .
C6 C16 H16A 110.2 . .
O4 C16 H16B 110.2 . .
C6 C16 H16B 110.2 . .
H16A C16 H16B 108.5 . .
C2 C3 C4 120.9(3) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C19 C20 C21 121.2(2) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C5 C4 C3 119.5(2) . .
C5 C4 C7 121.4(2) . .
C3 C4 C7 119.0(2) . .
C20 C19 C18 118.5(2) . .
C20 C19 C17 120.5(2) . .
C18 C19 C17 121.0(2) . .
C22 C23 C18 118.4(2) . .
C22 C23 C33 119.6(2) . 2_666
C18 C23 C33 122.0(2) . 2_666
O5 C30 O6 123.7(2) . .
O5 C30 C21 124.3(2) . .
O6 C30 C21 112.0(2) . .
O4 C17 C19 107.4(2) . .
O4 C17 H17A 110.2 . .
C19 C17 H17A 110.2 . .
O4 C17 H17B 110.2 . .
C19 C17 H17B 110.2 . .
H17A C17 H17B 108.5 . .
O8 C34 C2 112.2(2) . .
O8 C34 H34A 109.2 . .
C2 C34 H34A 109.2 . .
O8 C34 H34B 109.2 . .
C2 C34 H34B 109.2 . .
H34A C34 H34B 107.9 . .
O8 C33 C23 108.2(2) . 2_666
O8 C33 H33A 110.1 . .
C23 C33 H33A 110.1 2_666 .
O8 C33 H33B 110.1 . .
C23 C33 H33B 110.1 2_666 .
H33A C33 H33B 108.4 . .
C24 C25 C26 112.8(2) . .
C24 C25 H25A 109.0 . .
C26 C25 H25A 109.0 . .
C24 C25 H25B 109.0 . .
C26 C25 H25B 109.0 . .
H25A C25 H25B 107.8 . .
O7 C24 C25 107.0(2) . .
O7 C24 H24A 110.3 . .
C25 C24 H24A 110.3 . .
O7 C24 H24B 110.3 . .
C25 C24 H24B 110.3 . .
H24A C24 H24B 108.6 . .
C25 C26 C27 112.9(2) . .
C25 C26 H26A 109.0 . .
C27 C26 H26A 109.0 . .
C25 C26 H26B 109.0 . .
C27 C26 H26B 109.0 . .
H26A C26 H26B 107.8 . .
O3 C10 C11 107.5(2) . .
O3 C10 H10A 110.2 . .
C11 C10 H10A 110.2 . .
O3 C10 H10B 110.2 . .
C11 C10 H10B 110.2 . .
H10A C10 H10B 108.5 . .
O6 C31 C32 110.4(2) . .
O6 C31 H31A 109.6 . .
C32 C31 H31A 109.6 . .
O6 C31 H31B 109.6 . .
C32 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
O1 C7 O2 122.8(3) . .
O1 C7 C4 125.5(3) . .
O2 C7 C4 111.6(2) . .
C28 C27 C26 113.4(3) . .
C28 C27 H27A 108.9 . .
C26 C27 H27A 108.9 . .
C28 C27 H27B 108.9 . .
C26 C27 H27B 108.9 . .
H27A C27 H27B 107.7 . .
O2 C8 C9 106.6(3) . .
O2 C8 H8A 110.4 . .
C9 C8 H8A 110.4 . .
O2 C8 H8B 110.4 . .
C9 C8 H8B 110.4 . .
H8A C8 H8B 108.6 . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C27 C28 C29 113.1(3) . .
C27 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
C27 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C10 C11 C12 112.0(3) . .
C10 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
C10 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C12 C13 C14 119.6(5) . .
C12 C13 H13A 107.4 . .
C14 C13 H13A 107.4 . .
C12 C13 H13B 107.4 . .
C14 C13 H13B 107.4 . .
H13A C13 H13B 107.0 . .
C13 C12 C11 115.2(4) . .
C13 C12 H12A 108.5 . .
C11 C12 H12A 108.5 . .
C13 C12 H12B 108.5 . .
C11 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C15 C14 C13 123.1(7) . .
C15 C14 H14A 106.5 . .
C13 C14 H14A 106.5 . .
C15 C14 H14B 106.5 . .
C13 C14 H14B 106.5 . .
H14A C14 H14B 106.5 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 C18 1.381(3) .
O7 C24 1.451(3) .
O3 C1 1.375(3) .
O3 C10 1.440(3) .
O4 C16 1.421(3) .
O4 C17 1.429(3) .
O8 C33 1.417(3) .
O8 C34 1.439(3) .
O5 C30 1.213(3) .
O6 C30 1.339(3) .
O6 C31 1.460(3) .
O2 C7 1.351(3) .
O2 C8 1.451(3) .
C5 C6 1.386(3) .
C5 C4 1.388(4) .
C5 H5 0.9500 .
C6 C1 1.397(3) .
C6 C16 1.499(4) .
C1 C2 1.395(4) .
C18 C23 1.392(3) .
C18 C19 1.397(3) .
C2 C3 1.381(4) .
C2 C34 1.505(3) .
C22 C21 1.383(3) .
C22 C23 1.385(3) .
C22 H22 0.9500 .
C21 C20 1.387(4) .
C21 C30 1.491(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C3 C4 1.395(4) .
C3 H3 0.9500 .
C20 C19 1.384(4) .
C20 H20 0.9500 .
C4 C7 1.479(4) .
C19 C17 1.505(3) .
O1 C7 1.197(3) .
C23 C33 1.508(3) 2_666
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C33 C23 1.508(3) 2_666
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C25 C24 1.502(4) .
C25 C26 1.522(4) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C26 C27 1.529(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C10 C11 1.501(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C31 C32 1.475(4) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C27 C28 1.509(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C8 C9 1.500(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C28 C29 1.529(5) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C11 C12 1.557(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C13 C12 1.458(6) .
C13 C14 1.468(9) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C15 C14 1.346(9) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
