#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:10:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180379 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204819.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_7204819
loop_
_publ_author_name
'Ingeborg Csöregh'
'Shinya Hirano'
'Shinji Toyota'
'Petra Bombicz'
'Fumio Toda'
_publ_section_title
;
 Versatility in stabilization of crystalline inclusion complexes of a
 bulky diol host by various closely related acidic and ester guests
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              60
_journal_page_last               69
_journal_paper_doi               10.1039/b316094g
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         '(C38 H30 O2) 0.35(C4 H8 O2) 0.50(H2 O)'
_chemical_formula_sum            'C39.39 H33.78 O3.22'
_chemical_formula_weight         558.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   35.267(3)
_cell_length_b                   35.267(3)
_cell_length_c                   12.5300(10)
_cell_measurement_temperature    173(2)
_cell_volume                     13496.4(19)
_computing_cell_refinement
'STOE & CIE GmbH, 1997 (Publication 4805-014)'
_computing_data_collection
'STOE & CIE GmbH, 1997 (Publication 4805-014)'
_computing_data_reduction
'STOE & CIE GmbH, 1997 (Publication 4805-014)'
_computing_molecular_graphics    'SHELXTL/XP/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'STOE IPDS'
_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  0.1462
_diffrn_reflns_av_sigmaI/netI    0.0655
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36546
_diffrn_reflns_theta_full        25.95
_diffrn_reflns_theta_max         25.95
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   'no absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             5326
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5755
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+16.2000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                4385
_reflns_number_total             5755
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316094g.txt
_cod_data_source_block           1e
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7204819
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.20094(4) 0.06252(4) 0.82672(10) 0.0358(3) Uani 1 1 d D . .
H1O1 H 0.2011 0.0841 0.8701 0.038(13) Uiso 0.63(6) 1 d PR . .
H2O1 H 0.1817 0.0327 0.8517 0.11(4) Uiso 0.37(6) 1 d PR . .
O2 O 0.20565(4) 0.13036(4) 0.94726(10) 0.0357(3) Uani 1 1 d . . .
H1O2 H 0.1823 0.1292 0.9818 0.122(14) Uiso 1 1 d R . .
C1 C 0.25853(6) 0.15393(6) 0.77005(14) 0.0287(4) Uani 1 1 d . . .
C2 C 0.22270(6) 0.12457(6) 0.70722(14) 0.0289(4) Uani 1 1 d . . .
C3 C 0.20594(6) 0.14183(6) 0.63292(15) 0.0342(4) Uani 1 1 d . . .
H3 H 0.1821 0.1223 0.5890 0.033(5) Uiso 1 1 calc R . .
C4 C 0.22290(6) 0.18650(6) 0.62113(16) 0.0367(4) Uani 1 1 d . . .
H4 H 0.2110 0.1973 0.5695 0.048(6) Uiso 1 1 calc R . .
C5 C 0.25720(6) 0.21507(6) 0.68494(16) 0.0379(4) Uani 1 1 d . . .
H5 H 0.2686 0.2457 0.6788 0.045(6) Uiso 1 1 calc R . .
C6 C 0.27485(6) 0.19881(6) 0.75794(15) 0.0347(4) Uani 1 1 d . . .
H6 H 0.2987 0.2187 0.8010 0.043(6) Uiso 1 1 calc R . .
C7 C 0.28298(5) 0.14077(5) 0.84618(15) 0.0294(4) Uani 1 1 d . . .
C8 C 0.27785(6) 0.13894(6) 0.95785(15) 0.0313(4) Uani 1 1 d . . .
C9 C 0.30587(6) 0.13087(7) 1.02022(17) 0.0394(4) Uani 1 1 d . . .
H9 H 0.3028 0.1298 1.0957 0.053(7) Uiso 1 1 calc R . .
C10 C 0.33804(7) 0.12444(7) 0.97503(18) 0.0445(5) Uani 1 1 d . . .
H10 H 0.3570 0.1194 1.0192 0.053(6) Uiso 1 1 calc R . .
C11 C 0.34250(6) 0.12540(7) 0.86540(18) 0.0427(5) Uani 1 1 d . . .
H11 H 0.3642 0.1206 0.8337 0.059(7) Uiso 1 1 calc R . .
C12 C 0.31517(6) 0.13344(6) 0.80214(16) 0.0358(4) Uani 1 1 d . . .
H12 H 0.3184 0.1340 0.7268 0.043(6) Uiso 1 1 calc R . .
C13 C 0.20292(6) 0.07463(6) 0.71620(14) 0.0302(4) Uani 1 1 d . . .
C14 C 0.15523(6) 0.04983(6) 0.67579(14) 0.0306(4) Uani 1 1 d . . .
C15 C 0.14115(6) 0.02002(6) 0.59313(16) 0.0374(4) Uani 1 1 d . . .
H15 H 0.1618 0.0153 0.5553 0.047(6) Uiso 1 1 calc R . .
C16 C 0.09711(6) -0.00327(7) 0.56440(18) 0.0439(5) Uani 1 1 d . . .
H16 H 0.0880 -0.0235 0.5069 0.066(8) Uiso 1 1 calc R . .
C17 C 0.06682(6) 0.00283(7) 0.61861(18) 0.0445(5) Uani 1 1 d . . .
H17 H 0.0367 -0.0133 0.5995 0.058(7) Uiso 1 1 calc R . .
C18 C 0.08046(7) 0.03273(8) 0.70132(18) 0.0496(5) Uani 1 1 d . . .
H18 H 0.0597 0.0373 0.7391 0.061(7) Uiso 1 1 calc R . .
C19 C 0.12423(7) 0.05608(7) 0.72933(17) 0.0430(5) Uani 1 1 d . . .
H19 H 0.1333 0.0767 0.7860 0.057(7) Uiso 1 1 calc R . .
C20 C 0.23166(6) 0.06064(6) 0.65601(15) 0.0324(4) Uani 1 1 d . . .
C21 C 0.24001(7) 0.02908(7) 0.69864(19) 0.0444(5) Uani 1 1 d . . .
H21 H 0.2283 0.0165 0.7663 0.058(7) Uiso 1 1 calc R . .
C22 C 0.26543(8) 0.01600(7) 0.6425(2) 0.0549(6) Uani 1 1 d . . .
H22 H 0.2709 -0.0056 0.6720 0.087(9) Uiso 1 1 calc R . .
C23 C 0.28291(7) 0.03394(7) 0.5445(2) 0.0513(6) Uani 1 1 d . . .
H23 H 0.3004 0.0249 0.5067 0.058(7) Uiso 1 1 calc R . .
C24 C 0.27476(7) 0.06525(7) 0.50165(18) 0.0445(5) Uani 1 1 d . . .
H24 H 0.2865 0.0777 0.4340 0.055(7) Uiso 1 1 calc R . .
C25 C 0.24942(6) 0.07852(6) 0.55739(16) 0.0370(4) Uani 1 1 d . . .
H25 H 0.2441 0.1002 0.5275 0.043(6) Uiso 1 1 calc R . .
C26 C 0.24404(6) 0.14724(6) 1.01429(14) 0.0310(4) Uani 1 1 d . . .
C27 C 0.26312(7) 0.19667(6) 1.02945(15) 0.0369(4) Uani 1 1 d . . .
C28 C 0.30531(8) 0.22260(7) 1.06852(18) 0.0503(5) Uani 1 1 d . . .
H28 H 0.3228 0.2097 1.0841 0.061(7) Uiso 1 1 calc R . .
C29 C 0.32223(10) 0.26715(8) 1.0851(2) 0.0700(8) Uani 1 1 d . . .
H29 H 0.3510 0.2846 1.1124 0.094(10) Uiso 1 1 calc R . .
C30 C 0.29692(13) 0.28588(9) 1.0615(3) 0.0827(10) Uani 1 1 d . . .
H30 H 0.3083 0.3163 1.0730 0.114(12) Uiso 1 1 calc R . .
C31 C 0.25551(13) 0.26064(10) 1.0217(3) 0.0811(9) Uani 1 1 d . . .
H31 H 0.2384 0.2737 1.0048 0.124(13) Uiso 1 1 calc R . .
C32 C 0.23850(9) 0.21629(8) 1.0059(2) 0.0577(6) Uani 1 1 d . . .
H32 H 0.2096 0.1991 0.9787 0.065(8) Uiso 1 1 calc R . .
C33 C 0.22837(6) 0.12185(6) 1.12003(15) 0.0351(4) Uani 1 1 d . . .
C34 C 0.21165(8) 0.07674(7) 1.11818(18) 0.0482(5) Uani 1 1 d . . .
H34 H 0.2127 0.0631 1.0538 0.058(7) Uiso 1 1 calc R . .
C35 C 0.19353(9) 0.05154(9) 1.2082(2) 0.0621(7) Uani 1 1 d . . .
H35 H 0.1824 0.0208 1.2056 0.093(11) Uiso 1 1 calc R . .
C36 C 0.19168(9) 0.07106(9) 1.3021(2) 0.0650(7) Uani 1 1 d . . .
H36 H 0.1792 0.0538 1.3642 0.084(9) Uiso 1 1 calc R . .
C37 C 0.20796(9) 0.11553(9) 1.3053(2) 0.0628(7) Uani 1 1 d . . .
H37 H 0.2068 0.1290 1.3700 0.073(8) Uiso 1 1 calc R . .
C38 C 0.22602(7) 0.14094(8) 1.21468(17) 0.0461(5) Uani 1 1 d . . .
H38 H 0.2368 0.1716 1.2175 0.056(7) Uiso 1 1 calc R . .
O1W O 0.13857(16) 0.12491(15) 1.0741(5) 0.0831(14) Uani 0.50 1 d P . .
O1E O 0.1246(2) 0.12515(19) 1.0207(6) 0.191(8) Uani 0.35 1 d PDU . .
O2E O 0.05368(17) 0.07478(18) 1.0057(6) 0.089(2) Uani 0.35 1 d PD . .
C1E C 0.0949(2) 0.0868(2) 1.0326(6) 0.123(2) Uani 0.70 1 d PD . .
C2E C 0.1024(3) 0.0536(3) 1.0714(9) 0.159(3) Uani 0.70 1 d P . .
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
C13 O1 H1O1 109.7 . . ?
C13 O1 H2O1 122.1 . . ?
H1O1 O1 H2O1 114.2 . . ?
C26 O2 H1O2 112.4 . . ?
C6 C1 C2 118.87(16) . . ?
C6 C1 C7 116.32(15) . . ?
C2 C1 C7 124.70(15) . . ?
C3 C2 C1 118.21(16) . . ?
C3 C2 C13 119.94(16) . . ?
C1 C2 C13 121.82(15) . . ?
C4 C3 C2 122.07(17) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.46(17) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.57(17) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.77(17) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C12 C7 C8 118.78(17) . . ?
C12 C7 C1 116.75(16) . . ?
C8 C7 C1 124.26(16) . . ?
C9 C8 C7 118.53(17) . . ?
C9 C8 C26 118.51(17) . . ?
C7 C8 C26 122.91(15) . . ?
C10 C9 C8 121.73(19) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 119.71(18) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.52(19) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C7 121.71(19) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
O1 C13 C20 108.66(14) . . ?
O1 C13 C2 109.65(14) . . ?
C20 C13 C2 109.78(14) . . ?
O1 C13 C14 105.68(14) . . ?
C20 C13 C14 111.46(14) . . ?
C2 C13 C14 111.50(14) . . ?
C15 C14 C19 118.12(17) . . ?
C15 C14 C13 123.60(16) . . ?
C19 C14 C13 118.19(16) . . ?
C14 C15 C16 120.90(18) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 120.40(19) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.35(19) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 120.99(19) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C25 C20 C21 118.54(18) . . ?
C25 C20 C13 120.94(16) . . ?
C21 C20 C13 120.52(18) . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 121.07(19) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
O2 C26 C27 109.16(14) . . ?
O2 C26 C8 108.12(14) . . ?
C27 C26 C8 109.41(15) . . ?
O2 C26 C33 105.72(14) . . ?
C27 C26 C33 112.36(15) . . ?
C8 C26 C33 111.90(14) . . ?
C32 C27 C28 118.6(2) . . ?
C32 C27 C26 120.82(19) . . ?
C28 C27 C26 120.56(18) . . ?
C27 C28 C29 120.7(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 119.6(3) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C31 C30 C29 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C31 C32 C27 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 118.34(19) . . ?
C38 C33 C26 123.04(18) . . ?
C34 C33 C26 118.29(17) . . ?
C35 C34 C33 121.1(2) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.8(2) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C37 119.8(2) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C38 120.5(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.4(2) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
O1E O1W C1E 53.2(6) . . ?
O1W O1E C1E 94.2(9) . . ?
C1E O2E C2E 115.7(5) . 12_557 ?
O1E C1E O2E 120.5(6) . . ?
O1E C1E C2E 122.8(7) . . ?
O2E C1E C2E 116.7(6) . . ?
O1E C1E O1W 32.6(4) . . ?
O2E C1E O1W 144.5(5) . . ?
C2E C1E O1W 95.0(6) . . ?
C1E C2E O2E 95.6(7) . 11_557 ?
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 C13 1.441(2) . ?
O1 H1O1 0.9335 . ?
O1 H2O1 0.9750 . ?
O2 C26 1.445(2) . ?
O2 H1O2 0.9104 . ?
C1 C6 1.396(2) . ?
C1 C2 1.407(2) . ?
C1 C7 1.506(2) . ?
C2 C3 1.395(2) . ?
C2 C13 1.540(2) . ?
C3 C4 1.385(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(3) . ?
C7 C8 1.408(3) . ?
C8 C9 1.396(3) . ?
C8 C26 1.535(3) . ?
C9 C10 1.384(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.530(3) . ?
C13 C14 1.542(2) . ?
C14 C15 1.379(3) . ?
C14 C19 1.391(3) . ?
C15 C16 1.393(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.386(3) . ?
C20 C21 1.392(3) . ?
C21 C22 1.388(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.535(3) . ?
C26 C33 1.539(3) . ?
C27 C32 1.386(3) . ?
C27 C28 1.389(3) . ?
C28 C29 1.389(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.386(3) . ?
C33 C34 1.393(3) . ?
C34 C35 1.379(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1W O1E 0.833(8) . ?
O1W C1E 1.543(9) . ?
O1E C1E 1.238(5) . ?
O2E C1E 1.337(7) . ?
O2E C2E 1.442(10) 12_557 ?
C1E C2E 1.408(10) . ?
C2E O2E 1.442(10) 11_557 ?
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 2.0(3) . . . . ?
C7 C1 C2 C3 -174.04(17) . . . . ?
C6 C1 C2 C13 -179.97(16) . . . . ?
C7 C1 C2 C13 4.0(3) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C13 C2 C3 C4 -179.36(17) . . . . ?
C2 C3 C4 C5 -0.5(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C4 C5 C6 C1 -0.8(3) . . . . ?
C2 C1 C6 C5 -1.0(3) . . . . ?
C7 C1 C6 C5 175.34(17) . . . . ?
C6 C1 C7 C12 -93.9(2) . . . . ?
C2 C1 C7 C12 82.2(2) . . . . ?
C6 C1 C7 C8 80.8(2) . . . . ?
C2 C1 C7 C8 -103.1(2) . . . . ?
C12 C7 C8 C9 1.4(3) . . . . ?
C1 C7 C8 C9 -173.12(17) . . . . ?
C12 C7 C8 C26 178.95(16) . . . . ?
C1 C7 C8 C26 4.4(3) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C26 C8 C9 C10 -177.99(18) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 1.0(3) . . . . ?
C10 C11 C12 C7 0.1(3) . . . . ?
C8 C7 C12 C11 -1.3(3) . . . . ?
C1 C7 C12 C11 173.63(17) . . . . ?
C3 C2 C13 O1 -141.06(17) . . . . ?
C1 C2 C13 O1 40.9(2) . . . . ?
C3 C2 C13 C20 99.64(19) . . . . ?
C1 C2 C13 C20 -78.4(2) . . . . ?
C3 C2 C13 C14 -24.4(2) . . . . ?
C1 C2 C13 C14 157.61(16) . . . . ?
O1 C13 C14 C15 -119.98(19) . . . . ?
C20 C13 C14 C15 -2.1(2) . . . . ?
C2 C13 C14 C15 120.95(19) . . . . ?
O1 C13 C14 C19 56.4(2) . . . . ?
C20 C13 C14 C19 174.26(17) . . . . ?
C2 C13 C14 C19 -62.7(2) . . . . ?
C19 C14 C15 C16 -0.2(3) . . . . ?
C13 C14 C15 C16 176.16(18) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C14 -0.4(3) . . . . ?
C15 C14 C19 C18 0.7(3) . . . . ?
C13 C14 C19 C18 -175.88(19) . . . . ?
O1 C13 C20 C25 -161.60(15) . . . . ?
C2 C13 C20 C25 -41.7(2) . . . . ?
C14 C13 C20 C25 82.3(2) . . . . ?
O1 C13 C20 C21 19.4(2) . . . . ?
C2 C13 C20 C21 139.26(17) . . . . ?
C14 C13 C20 C21 -96.7(2) . . . . ?
C25 C20 C21 C22 -0.3(3) . . . . ?
C13 C20 C21 C22 178.75(18) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -0.3(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C23 C24 C25 C20 -0.4(3) . . . . ?
C21 C20 C25 C24 0.4(3) . . . . ?
C13 C20 C25 C24 -178.68(17) . . . . ?
C9 C8 C26 O2 -147.71(16) . . . . ?
C7 C8 C26 O2 34.8(2) . . . . ?
C9 C8 C26 C27 93.51(19) . . . . ?
C7 C8 C26 C27 -84.0(2) . . . . ?
C9 C8 C26 C33 -31.7(2) . . . . ?
C7 C8 C26 C33 150.81(16) . . . . ?
O2 C26 C27 C32 16.3(3) . . . . ?
C8 C26 C27 C32 134.4(2) . . . . ?
C33 C26 C27 C32 -100.6(2) . . . . ?
O2 C26 C27 C28 -164.58(18) . . . . ?
C8 C26 C27 C28 -46.4(2) . . . . ?
C33 C26 C27 C28 78.5(2) . . . . ?
C32 C27 C28 C29 0.9(3) . . . . ?
C26 C27 C28 C29 -178.2(2) . . . . ?
C27 C28 C29 C30 -0.5(4) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C30 C31 C32 C27 -0.4(5) . . . . ?
C28 C27 C32 C31 -0.4(4) . . . . ?
C26 C27 C32 C31 178.7(2) . . . . ?
O2 C26 C33 C38 -110.2(2) . . . . ?
C27 C26 C33 C38 8.8(3) . . . . ?
C8 C26 C33 C38 132.35(19) . . . . ?
O2 C26 C33 C34 63.1(2) . . . . ?
C27 C26 C33 C34 -177.88(18) . . . . ?
C8 C26 C33 C34 -54.3(2) . . . . ?
C38 C33 C34 C35 -0.6(3) . . . . ?
C26 C33 C34 C35 -174.2(2) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C34 C33 C38 C37 0.9(3) . . . . ?
C26 C33 C38 C37 174.2(2) . . . . ?
C36 C37 C38 C33 -0.8(4) . . . . ?
O1W O1E C1E O2E 146.4(7) . . . . ?
O1W O1E C1E C2E -35.5(10) . . . . ?
C2E O2E C1E O1E 22.7(11) 12_557 . . . ?
C2E O2E C1E C2E -155.6(5) 12_557 . . . ?
C2E O2E C1E O1W 53.6(14) 12_557 . . . ?
O1E O1W C1E O2E -55.2(13) . . . . ?
O1E O1W C1E C2E 150.7(8) . . . . ?
O1E C1E C2E O2E -136.0(7) . . . 11_557 ?
O2E C1E C2E O2E 42.2(10) . . . 11_557 ?
O1W C1E C2E O2E -154.3(5) . . . 11_557 ?
