#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204815.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_7204815
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) 0.51(C H2 O2) 1.03(H2 O)'
_chemical_formula_sum            'C38.5 H33.11 O4.06'
_chemical_formula_weight         560.65
_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                   35.283(4)
_cell_length_b                   35.283(4)
_cell_length_c                   12.4990(10)
_cell_measurement_temperature    173(2)
_cell_volume                     13475(2)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            53165
_diffrn_reflns_theta_full        25.85
_diffrn_reflns_theta_max         25.85
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   'no absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             5338
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5635
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+4.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1153
_reflns_number_gt                4324
_reflns_number_total             5635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316094g.txt
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C38.50 H33.11 O4.06'
_cod_database_code               7204815
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 0.86458(3) 0.06340(3) 0.83021(8) 0.0295(2) Uani 1 1 d . . .
H1O1 H 0.8879 0.0875 0.8728 0.074(15) Uiso 0.65(5) 1 d PR . .
H2O1 H 0.8617 0.0365 0.8476 0.029(18) Uiso 0.35(5) 1 d PR . .
O2 O 0.92581(3) 0.13102(3) 0.94842(8) 0.0294(2) Uani 1 1 d . . .
H1O2 H 0.9475 0.1287 0.9861 0.178(17) Uiso 1 1 d R . .
C1 C 0.89578(4) 0.15398(4) 0.77017(11) 0.0231(3) Uani 1 1 d . . .
C2 C 0.90301(4) 0.12484(4) 0.70837(11) 0.0231(3) Uani 1 1 d . . .
C3 C 0.93713(5) 0.14213(5) 0.63443(12) 0.0283(3) Uani 1 1 d . . .
H3 H 0.9419 0.1227 0.5914 0.032(4) Uiso 1 1 calc R . .
C4 C 0.96432(5) 0.18692(5) 0.62190(13) 0.0311(3) Uani 1 1 d . . .
H4 H 0.9873 0.1979 0.5707 0.037(4) Uiso 1 1 calc R . .
C5 C 0.95780(5) 0.21539(5) 0.68398(13) 0.0319(3) Uani 1 1 d . . .
H5 H 0.9765 0.2461 0.6768 0.041(5) Uiso 1 1 calc R . .
C6 C 0.92367(5) 0.19891(5) 0.75716(12) 0.0286(3) Uani 1 1 d . . .
H6 H 0.9192 0.2187 0.7994 0.031(4) Uiso 1 1 calc R . .
C7 C 0.85795(4) 0.14045(4) 0.84621(12) 0.0237(3) Uani 1 1 d . . .
C8 C 0.86111(5) 0.13823(4) 0.95798(12) 0.0255(3) Uani 1 1 d . . .
C9 C 0.82477(5) 0.12950(5) 1.02020(13) 0.0335(4) Uani 1 1 d . . .
H9 H 0.8266 0.1281 1.0958 0.045(5) Uiso 1 1 calc R . .
C10 C 0.78611(5) 0.12281(5) 0.97480(14) 0.0379(4) Uani 1 1 d . . .
H10 H 0.7619 0.1171 1.0190 0.042(5) Uiso 1 1 calc R . .
C11 C 0.78280(5) 0.12438(5) 0.86531(14) 0.0362(4) Uani 1 1 d . . .
H11 H 0.7563 0.1195 0.8335 0.039(5) Uiso 1 1 calc R . .
C12 C 0.81847(5) 0.13309(5) 0.80193(13) 0.0297(3) Uani 1 1 d . . .
H12 H 0.8160 0.1341 0.7264 0.041(5) Uiso 1 1 calc R . .
C13 C 0.87338(4) 0.07476(4) 0.71844(11) 0.0239(3) Uani 1 1 d . . .
C14 C 0.89604(4) 0.05008(4) 0.67663(12) 0.0239(3) Uani 1 1 d . . .
C15 C 0.87956(5) 0.01979(5) 0.59416(13) 0.0294(3) Uani 1 1 d . . .
H15 H 0.8540 0.0149 0.5572 0.036(4) Uiso 1 1 calc R . .
C16 C 0.90016(5) -0.00363(5) 0.56491(14) 0.0349(4) Uani 1 1 d . . .
H16 H 0.8886 -0.0241 0.5079 0.043(5) Uiso 1 1 calc R . .
C17 C 0.93692(5) 0.00272(5) 0.61785(14) 0.0358(4) Uani 1 1 d . . .
H17 H 0.9506 -0.0136 0.5984 0.043(5) Uiso 1 1 calc R . .
C18 C 0.95393(6) 0.03310(6) 0.69991(14) 0.0415(4) Uani 1 1 d . . .
H18 H 0.9795 0.0378 0.7366 0.057(6) Uiso 1 1 calc R . .
C19 C 0.93379(5) 0.05662(6) 0.72861(13) 0.0359(4) Uani 1 1 d . . .
H19 H 0.9459 0.0776 0.7846 0.047(5) Uiso 1 1 calc R . .
C20 C 0.82998(4) 0.06045(4) 0.66039(12) 0.0252(3) Uani 1 1 d . . .
C21 C 0.79030(5) 0.02947(5) 0.70526(15) 0.0352(4) Uani 1 1 d . . .
H21 H 0.7899 0.0174 0.7735 0.050(5) Uiso 1 1 calc R . .
C22 C 0.75140(5) 0.01622(6) 0.65061(17) 0.0444(4) Uani 1 1 d . . .
H22 H 0.7245 -0.0050 0.6817 0.063(6) Uiso 1 1 calc R . .
C23 C 0.75135(5) 0.03353(6) 0.55142(16) 0.0427(4) Uani 1 1 d . . .
H23 H 0.7246 0.0243 0.5144 0.045(5) Uiso 1 1 calc R . .
C24 C 0.79072(5) 0.06446(5) 0.50650(14) 0.0357(4) Uani 1 1 d . . .
H24 H 0.7911 0.0765 0.4383 0.043(5) Uiso 1 1 calc R . .
C25 C 0.82960(5) 0.07782(5) 0.56097(12) 0.0294(3) Uani 1 1 d . . .
H25 H 0.8564 0.0992 0.5298 0.029(4) Uiso 1 1 calc R . .
C26 C 0.90357(5) 0.14750(5) 1.01475(12) 0.0252(3) Uani 1 1 d . . .
C27 C 0.93316(5) 0.19698(5) 1.02809(12) 0.0307(3) Uani 1 1 d . . .
C28 C 0.91619(6) 0.22233(5) 1.06791(14) 0.0427(4) Uani 1 1 d . . .
H28 H 0.8860 0.2089 1.0856 0.046(5) Uiso 1 1 calc R . .
C29 C 0.94307(8) 0.26719(6) 1.08205(18) 0.0611(6) Uani 1 1 d . . .
H29 H 0.9313 0.2842 1.1099 0.078(7) Uiso 1 1 calc R . .
C30 C 0.98684(9) 0.28706(7) 1.0557(2) 0.0713(7) Uani 1 1 d . . .
H30 H 1.0052 0.3177 1.0653 0.093(8) Uiso 1 1 calc R . .
C31 C 1.00377(8) 0.26238(7) 1.0157(2) 0.0693(7) Uani 1 1 d . . .
H31 H 1.0339 0.2761 0.9975 0.105(10) Uiso 1 1 calc R . .
C32 C 0.97725(6) 0.21768(6) 1.00154(16) 0.0472(5) Uani 1 1 d . . .
H32 H 0.9893 0.2010 0.9734 0.056(6) Uiso 1 1 calc R . .
C33 C 0.89452(5) 0.12262(5) 1.12143(12) 0.0291(3) Uani 1 1 d . . .
C34 C 0.86719(6) 0.07735(5) 1.12017(14) 0.0424(4) Uani 1 1 d . . .
H34 H 0.8528 0.0633 1.0557 0.055(6) Uiso 1 1 calc R . .
C35 C 0.86069(7) 0.05253(6) 1.21111(16) 0.0553(5) Uani 1 1 d . . .
H35 H 0.8420 0.0217 1.2089 0.073(7) Uiso 1 1 calc R . .
C36 C 0.88147(7) 0.07271(7) 1.30478(16) 0.0553(5) Uani 1 1 d . . .
H36 H 0.8772 0.0558 1.3674 0.068(7) Uiso 1 1 calc R . .
C37 C 0.90850(7) 0.11750(7) 1.30767(15) 0.0510(5) Uani 1 1 d . . .
H37 H 0.9226 0.1314 1.3726 0.061(6) Uiso 1 1 calc R . .
C38 C 0.91514(5) 0.14239(6) 1.21603(13) 0.0366(4) Uani 1 1 d . . .
H38 H 0.9340 0.1732 1.2185 0.046(5) Uiso 1 1 calc R . .
O1F O 0.99257(5) 0.12696(5) 1.06027(14) 0.0690(5) Uani 1 1 d D . .
C1F' C 0.9978(5) 0.0963(4) 1.0319(15) 0.110(8) Uani 0.20 1 d PDU . .
O2F' O 0.9710(6) 0.0684(4) 0.9637(11) 0.152(8) Uani 0.20 1 d PDU . .
O2F O 0.9498(4) 0.0560(2) 1.0395(11) 0.234(9) Uani 0.31 1 d PDU . .
C1F C 0.9748(4) 0.08954(16) 1.0971(8) 0.113(5) Uani 0.31 1 d PD . .
O2W O 1.0360(3) 0.0964(4) 0.8907(8) 0.087(3) Uani 0.21 1 d PU . .
O3W O 1.0000 0.0000 0.9424(6) 0.241(4) Uani 1 3 d S . .
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 108.0 . . ?
C13 O1 H2O1 114.1 . . ?
H1O1 O1 H2O1 111.8 . . ?
C26 O2 H1O2 112.2 . . ?
C6 C1 C2 118.90(13) . . ?
C6 C1 C7 116.28(12) . . ?
C2 C1 C7 124.71(12) . . ?
C3 C2 C1 118.47(13) . . ?
C3 C2 C13 119.84(12) . . ?
C1 C2 C13 121.67(12) . . ?
C4 C3 C2 121.83(14) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C5 C4 C3 119.65(14) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 119.51(14) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 121.61(14) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
C12 C7 C8 118.84(13) . . ?
C12 C7 C1 116.83(13) . . ?
C8 C7 C1 124.14(12) . . ?
C9 C8 C7 118.42(13) . . ?
C9 C8 C26 118.66(13) . . ?
C7 C8 C26 122.83(12) . . ?
C10 C9 C8 121.82(16) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 119.78(14) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.43(15) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.70(15) . . ?
C11 C12 H12 119.2 . . ?
C7 C12 H12 119.2 . . ?
O1 C13 C20 108.99(11) . . ?
O1 C13 C14 105.80(11) . . ?
C20 C13 C14 111.65(11) . . ?
O1 C13 C2 108.97(11) . . ?
C20 C13 C2 109.35(11) . . ?
C14 C13 C2 111.96(11) . . ?
C15 C14 C19 118.18(13) . . ?
C15 C14 C13 123.54(12) . . ?
C19 C14 C13 118.17(13) . . ?
C14 C15 C16 120.64(14) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.49(15) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.50(14) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.18(15) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C14 121.00(15) . . ?
C18 C19 H19 119.5 . . ?
C14 C19 H19 119.5 . . ?
C25 C20 C21 118.63(14) . . ?
C25 C20 C13 120.42(12) . . ?
C21 C20 C13 120.94(14) . . ?
C22 C21 C20 120.18(17) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.79(16) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.28(15) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C25 120.05(17) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 121.06(15) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
O2 C26 C27 108.85(11) . . ?
O2 C26 C8 108.44(11) . . ?
C27 C26 C8 109.20(11) . . ?
O2 C26 C33 105.46(11) . . ?
C27 C26 C33 112.63(12) . . ?
C8 C26 C33 112.09(12) . . ?
C32 C27 C28 118.40(15) . . ?
C32 C27 C26 121.30(14) . . ?
C28 C27 C26 120.29(14) . . ?
C29 C28 C27 120.57(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.74(19) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 120.5(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 120.7(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
C38 C33 C34 118.48(15) . . ?
C38 C33 C26 123.16(14) . . ?
C34 C33 C26 118.11(14) . . ?
C35 C34 C33 121.17(17) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 119.67(18) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C37 119.98(17) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C38 120.26(18) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.44(17) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C1F O1F C1F' 52.3(10) . . ?
C1F C1F' O1F 63.7(6) . . ?
C1F C1F' O2F' 98.4(14) . . ?
O1F C1F' O2F' 119.0(6) . . ?
C1F C1F' O2F 54.0(9) . . ?
O1F C1F' O2F 102.1(11) . . ?
O2F' C1F' O2F 45.9(10) . . ?
O2F O2F' C1F' 80.5(12) . . ?
O2F O2F' C1F 45.2(4) . . ?
C1F' O2F' C1F 36.6(9) . . ?
O2W O2F O2F' 150.2(18) 12_547 . ?
O2W O2F C1F 90.0(9) 12_547 . ?
O2F' O2F C1F 95.4(9) . . ?
O2W O2F C1F' 120.0(12) 12_547 . ?
O2F' O2F C1F' 53.6(8) . . ?
C1F O2F C1F' 43.2(6) . . ?
C1F' C1F O1F 64.1(6) . . ?
C1F' C1F O2F 82.8(10) . . ?
O1F C1F O2F 121.6(7) . . ?
C1F' C1F O2W 111.5(11) . 12_547 ?
O1F C1F O2W 159.7(7) . 12_547 ?
O2F C1F O2W 39.6(6) . 12_547 ?
C1F' C1F O2F' 45.0(7) . . ?
O1F C1F O2F' 89.5(6) . . ?
O2F C1F O2F' 39.3(8) . . ?
O2W C1F O2F' 75.9(7) 12_547 . ?
O2F O2W C1F 50.4(5) 11_667 11_667 ?
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 1.4437(18) . ?
O1 H1O1 0.9924 . ?
O1 H2O1 0.9291 . ?
O2 C26 1.4480(17) . ?
O2 H1O2 0.9352 . ?
C1 C6 1.396(2) . ?
C1 C2 1.408(2) . ?
C1 C7 1.5084(19) . ?
C2 C3 1.393(2) . ?
C2 C13 1.5440(19) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.397(2) . ?
C7 C8 1.407(2) . ?
C8 C9 1.396(2) . ?
C8 C26 1.538(2) . ?
C9 C10 1.384(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.534(2) . ?
C13 C14 1.5383(19) . ?
C14 C15 1.386(2) . ?
C14 C19 1.394(2) . ?
C15 C16 1.395(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.371(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.389(2) . ?
C20 C21 1.392(2) . ?
C21 C22 1.388(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.531(2) . ?
C26 C33 1.540(2) . ?
C27 C32 1.388(2) . ?
C27 C28 1.393(2) . ?
C28 C29 1.391(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.373(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.381(2) . ?
C33 C34 1.393(2) . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.379(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1F C1F 1.233(4) . ?
O1F C1F' 1.237(4) . ?
C1F' C1F 1.09(2) . ?
C1F' O2F' 1.288(5) . ?
C1F' O2F 1.58(2) . ?
O2F' O2F 1.15(2) . ?
O2F' C1F 1.804(14) . ?
O2F O2W 1.065(13) 12_547 ?
O2F C1F 1.286(5) . ?
C1F O2W 1.670(10) 12_547 ?
O2W O2F 1.065(13) 11_667 ?
O2W C1F 1.670(10) 11_667 ?
O3W O3W 1.440(14) 10_757 ?
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 -1.7(2) . . . . ?
C7 C1 C2 C3 174.39(13) . . . . ?
C6 C1 C2 C13 -179.85(12) . . . . ?
C7 C1 C2 C13 -3.8(2) . . . . ?
C1 C2 C3 C4 1.2(2) . . . . ?
C13 C2 C3 C4 179.37(13) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -1.0(2) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C2 C1 C6 C5 0.9(2) . . . . ?
C7 C1 C6 C5 -175.50(14) . . . . ?
C6 C1 C7 C12 92.60(16) . . . . ?
C2 C1 C7 C12 -83.58(17) . . . . ?
C6 C1 C7 C8 -82.26(17) . . . . ?
C2 C1 C7 C8 101.56(17) . . . . ?
C12 C7 C8 C9 -1.1(2) . . . . ?
C1 C7 C8 C9 173.64(13) . . . . ?
C12 C7 C8 C26 -177.64(12) . . . . ?
C1 C7 C8 C26 -2.9(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C26 C8 C9 C10 177.07(14) . . . . ?
C8 C9 C10 C11 0.5(2) . . . . ?
C9 C10 C11 C12 -0.6(2) . . . . ?
C10 C11 C12 C7 -0.1(2) . . . . ?
C8 C7 C12 C11 1.0(2) . . . . ?
C1 C7 C12 C11 -174.14(13) . . . . ?
C3 C2 C13 O1 139.16(13) . . . . ?
C1 C2 C13 O1 -42.71(17) . . . . ?
C3 C2 C13 C20 -101.80(15) . . . . ?
C1 C2 C13 C20 76.33(16) . . . . ?
C3 C2 C13 C14 22.47(18) . . . . ?
C1 C2 C13 C14 -159.40(13) . . . . ?
O1 C13 C14 C15 120.41(14) . . . . ?
C20 C13 C14 C15 1.97(19) . . . . ?
C2 C13 C14 C15 -121.01(14) . . . . ?
O1 C13 C14 C19 -55.66(16) . . . . ?
C20 C13 C14 C19 -174.10(13) . . . . ?
C2 C13 C14 C19 62.92(17) . . . . ?
C19 C14 C15 C16 0.5(2) . . . . ?
C13 C14 C15 C16 -175.62(14) . . . . ?
C14 C15 C16 C17 0.5(2) . . . . ?
C15 C16 C17 C18 -0.9(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C14 0.5(3) . . . . ?
C15 C14 C19 C18 -0.9(2) . . . . ?
C13 C14 C19 C18 175.34(15) . . . . ?
O1 C13 C20 C25 161.99(12) . . . . ?
C14 C13 C20 C25 -81.49(15) . . . . ?
C2 C13 C20 C25 42.96(16) . . . . ?
O1 C13 C20 C21 -18.88(17) . . . . ?
C14 C13 C20 C21 97.63(15) . . . . ?
C2 C13 C20 C21 -137.92(13) . . . . ?
C25 C20 C21 C22 0.5(2) . . . . ?
C13 C20 C21 C22 -178.65(14) . . . . ?
C20 C21 C22 C23 -0.2(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C23 C24 C25 C20 0.5(2) . . . . ?
C21 C20 C25 C24 -0.6(2) . . . . ?
C13 C20 C25 C24 178.51(13) . . . . ?
C9 C8 C26 O2 147.35(13) . . . . ?
C7 C8 C26 O2 -36.13(17) . . . . ?
C9 C8 C26 C27 -94.18(15) . . . . ?
C7 C8 C26 C27 82.34(16) . . . . ?
C9 C8 C26 C33 31.34(18) . . . . ?
C7 C8 C26 C33 -152.14(13) . . . . ?
O2 C26 C27 C32 -14.5(2) . . . . ?
C8 C26 C27 C32 -132.67(16) . . . . ?
C33 C26 C27 C32 102.12(17) . . . . ?
O2 C26 C27 C28 165.79(14) . . . . ?
C8 C26 C27 C28 47.57(19) . . . . ?
C33 C26 C27 C28 -77.64(18) . . . . ?
C32 C27 C28 C29 -0.9(3) . . . . ?
C26 C27 C28 C29 178.83(16) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C29 C30 C31 C32 0.0(4) . . . . ?
C30 C31 C32 C27 -0.3(3) . . . . ?
C28 C27 C32 C31 0.8(3) . . . . ?
C26 C27 C32 C31 -178.95(18) . . . . ?
O2 C26 C33 C38 111.30(15) . . . . ?
C27 C26 C33 C38 -7.3(2) . . . . ?
C8 C26 C33 C38 -130.90(15) . . . . ?
O2 C26 C33 C34 -62.78(17) . . . . ?
C27 C26 C33 C34 178.64(14) . . . . ?
C8 C26 C33 C34 55.02(18) . . . . ?
C38 C33 C34 C35 -0.1(3) . . . . ?
C26 C33 C34 C35 174.30(17) . . . . ?
C33 C34 C35 C36 0.0(3) . . . . ?
C34 C35 C36 C37 0.2(3) . . . . ?
C35 C36 C37 C38 -0.5(3) . . . . ?
C34 C33 C38 C37 -0.2(2) . . . . ?
C26 C33 C38 C37 -174.26(15) . . . . ?
C36 C37 C38 C33 0.5(3) . . . . ?
C1F O1F C1F' O2F' 84.9(19) . . . . ?
C1F O1F C1F' O2F 39.0(8) . . . . ?
C1F C1F' O2F' O2F -13.8(11) . . . . ?
O1F C1F' O2F' O2F -78(2) . . . . ?
O1F C1F' O2F' C1F -64.5(13) . . . . ?
O2F C1F' O2F' C1F 13.8(11) . . . . ?
C1F' O2F' O2F O2W -88(2) . . . 12_547 ?
C1F O2F' O2F O2W -100(2) . . . 12_547 ?
C1F' O2F' O2F C1F 11.5(9) . . . . ?
C1F O2F' O2F C1F' -11.5(9) . . . . ?
C1F C1F' O2F O2W -51.9(15) . . . 12_547 ?
O1F C1F' O2F O2W -96.2(17) . . . 12_547 ?
O2F' C1F' O2F O2W 145.0(19) . . . 12_547 ?
C1F C1F' O2F O2F' 163.1(13) . . . . ?
O1F C1F' O2F O2F' 118.8(12) . . . . ?
O1F C1F' O2F C1F -44.2(7) . . . . ?
O2F' C1F' O2F C1F -163.1(13) . . . . ?
O2F' C1F' C1F O1F -118.2(7) . . . . ?
O2F C1F' C1F O1F -130.4(7) . . . . ?
O1F C1F' C1F O2F 130.4(7) . . . . ?
O2F' C1F' C1F O2F 12.2(10) . . . . ?
O1F C1F' C1F O2W 158.3(8) . . . 12_547 ?
O2F' C1F' C1F O2W 40.1(12) . . . 12_547 ?
O2F C1F' C1F O2W 27.9(8) . . . 12_547 ?
O1F C1F' C1F O2F' 118.2(7) . . . . ?
O2F C1F' C1F O2F' -12.2(10) . . . . ?
C1F' O1F C1F O2F -62.5(13) . . . . ?
C1F' O1F C1F O2W -82(3) . . . 12_547 ?
C1F' O1F C1F O2F' -38.5(5) . . . . ?
O2W O2F C1F C1F' 137.0(15) 12_547 . . . ?
O2F' O2F C1F C1F' -13.6(11) . . . . ?
O2W O2F C1F O1F -169.5(14) 12_547 . . . ?
O2F' O2F C1F O1F 39.9(17) . . . . ?
C1F' O2F C1F O1F 53.5(9) . . . . ?
O2F' O2F C1F O2W -150.7(18) . . . 12_547 ?
C1F' O2F C1F O2W -137.0(14) . . . 12_547 ?
O2W O2F C1F O2F' 150.7(18) 12_547 . . . ?
C1F' O2F C1F O2F' 13.6(11) . . . . ?
O2F O2F' C1F C1F' 160.7(16) . . . . ?
O2F O2F' C1F O1F -146.9(13) . . . . ?
C1F' O2F' C1F O1F 52.4(8) . . . . ?
C1F' O2F' C1F O2F -160.7(16) . . . . ?
O2F O2F' C1F O2W 18.8(11) . . . 12_547 ?
C1F' O2F' C1F O2W -141.9(13) . . . 12_547 ?
