#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/48/7204818.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_7204818
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) 0.31(C4 H8 O2) 1.00(H2 O)'
_chemical_formula_sum            'C39.22 H34.5 O3.61'
_chemical_formula_weight         563.61
_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                   35.248(3)
_cell_length_b                   35.248(3)
_cell_length_c                   12.5070(10)
_cell_measurement_temperature    173(2)
_cell_volume                     13457.1(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 0.955
_diffrn_measured_fraction_theta_max 0.955
_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  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35481
_diffrn_reflns_theta_full        25.90
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   'no absorption correction'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       needle
_exptl_crystal_F_000             5377
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0438
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0650P)²+8.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                4470
_reflns_number_total             5555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b316094g.txt
_cod_data_source_block           1d
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C39.22 H34.50 O3.61'
_cod_database_code               7204818
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 0.19870(3) 0.06226(3) 0.83042(8) 0.0304(2) Uani 1 1 d . . .
H1O1 H 0.2002 0.0845 0.8740 0.086(8) Uiso 1 1 d R . .
O2 O 0.20502(3) 0.13032(3) 0.94896(8) 0.0294(2) Uani 1 1 d . . .
H1O2 H 0.1803 0.1259 0.9881 0.099(9) Uiso 1 1 d R . .
C1 C 0.25792(4) 0.15357(4) 0.77092(12) 0.0243(3) Uani 1 1 d . . .
C2 C 0.22153(4) 0.12425(4) 0.70922(12) 0.0246(3) Uani 1 1 d . . .
C3 C 0.20465(5) 0.14153(5) 0.63509(13) 0.0308(3) Uani 1 1 d . . .
H3 H 0.1804 0.1220 0.5922 0.034(4) Uiso 1 1 calc R . .
C4 C 0.22220(5) 0.18635(5) 0.62206(13) 0.0332(4) Uani 1 1 d . . .
H4 H 0.2101 0.1972 0.5707 0.031(4) Uiso 1 1 calc R . .
C5 C 0.25720(5) 0.21493(5) 0.68405(14) 0.0338(4) Uani 1 1 d . . .
H5 H 0.2691 0.2457 0.6767 0.041(5) Uiso 1 1 calc R . .
C6 C 0.27492(5) 0.19856(5) 0.75723(13) 0.0301(3) Uani 1 1 d . . .
H6 H 0.2993 0.2185 0.7992 0.032(4) Uiso 1 1 calc R . .
C7 C 0.28225(4) 0.14007(4) 0.84705(12) 0.0248(3) Uani 1 1 d . . .
C8 C 0.27682(4) 0.13776(4) 0.95838(12) 0.0262(3) Uani 1 1 d . . .
C9 C 0.30444(5) 0.12892(5) 1.02087(14) 0.0353(4) Uani 1 1 d . . .
H9 H 0.3010 0.1272 1.0964 0.040(5) Uiso 1 1 calc R . .
C10 C 0.33664(5) 0.12258(6) 0.97516(15) 0.0399(4) Uani 1 1 d . . .
H10 H 0.3553 0.1171 1.0193 0.041(5) Uiso 1 1 calc R . .
C11 C 0.34162(5) 0.12426(5) 0.86600(15) 0.0377(4) Uani 1 1 d . . .
H11 H 0.3634 0.1195 0.8343 0.047(5) Uiso 1 1 calc R . .
C12 C 0.31453(5) 0.13296(5) 0.80234(13) 0.0311(3) Uani 1 1 d . . .
H12 H 0.3180 0.1341 0.7269 0.042(5) Uiso 1 1 calc R . .
C13 C 0.20135(4) 0.07420(4) 0.71959(12) 0.0256(3) Uani 1 1 d . . .
C14 C 0.15378(4) 0.04929(4) 0.67747(12) 0.0262(3) Uani 1 1 d . . .
C15 C 0.14030(5) 0.01952(5) 0.59433(13) 0.0324(3) Uani 1 1 d . . .
H15 H 0.1612 0.0150 0.5570 0.038(5) Uiso 1 1 calc R . .
C16 C 0.09614(5) -0.00401(5) 0.56469(15) 0.0387(4) Uani 1 1 d . . .
H16 H 0.0873 -0.0242 0.5070 0.058(6) Uiso 1 1 calc R . .
C17 C 0.06552(5) 0.00180(5) 0.61830(15) 0.0388(4) Uani 1 1 d . . .
H17 H 0.0355 -0.0145 0.5986 0.047(5) Uiso 1 1 calc R . .
C18 C 0.07869(6) 0.03165(6) 0.70134(15) 0.0440(4) Uani 1 1 d . . .
H18 H 0.0576 0.0359 0.7386 0.060(6) Uiso 1 1 calc R . .
C19 C 0.12237(5) 0.05534(6) 0.73053(14) 0.0378(4) Uani 1 1 d . . .
H19 H 0.1311 0.0759 0.7873 0.043(5) Uiso 1 1 calc R . .
C20 C 0.23049(4) 0.05996(4) 0.66090(13) 0.0277(3) Uani 1 1 d . . .
C21 C 0.23902(5) 0.02889(5) 0.70551(16) 0.0391(4) Uani 1 1 d . . .
H21 H 0.2273 0.0167 0.7735 0.051(6) Uiso 1 1 calc R . .
C22 C 0.26476(6) 0.01573(6) 0.65061(18) 0.0487(5) Uani 1 1 d . . .
H22 H 0.2705 -0.0055 0.6816 0.067(6) Uiso 1 1 calc R . .
C23 C 0.28210(5) 0.03312(6) 0.55164(17) 0.0462(5) Uani 1 1 d . . .
H23 H 0.2995 0.0238 0.5145 0.051(5) Uiso 1 1 calc R . .
C24 C 0.27386(5) 0.06421(6) 0.50716(15) 0.0389(4) Uani 1 1 d . . .
H24 H 0.2857 0.0764 0.4391 0.048(5) Uiso 1 1 calc R . .
C25 C 0.24832(5) 0.07763(5) 0.56193(13) 0.0322(3) Uani 1 1 d . . .
H25 H 0.2430 0.0992 0.5312 0.037(5) Uiso 1 1 calc R . .
C26 C 0.24357(5) 0.14696(5) 1.01533(12) 0.0268(3) Uani 1 1 d . . .
C27 C 0.26372(5) 0.19671(5) 1.02872(13) 0.0324(3) Uani 1 1 d . . .
C28 C 0.30616(6) 0.22216(6) 1.06766(15) 0.0450(4) Uani 1 1 d . . .
H28 H 0.3229 0.2087 1.0850 0.054(6) Uiso 1 1 calc R . .
C29 C 0.32428(8) 0.26712(7) 1.08152(18) 0.0644(6) Uani 1 1 d . . .
H29 H 0.3531 0.2841 1.1090 0.072(7) Uiso 1 1 calc R . .
C30 C 0.30033(10) 0.28698(7) 1.0554(2) 0.0765(8) Uani 1 1 d . . .
H30 H 0.3126 0.3176 1.0652 0.102(9) Uiso 1 1 calc R . .
C31 C 0.25877(10) 0.26228(7) 1.0151(2) 0.0748(7) Uani 1 1 d . . .
H31 H 0.2424 0.2760 0.9960 0.103(10) Uiso 1 1 calc R . .
C32 C 0.24040(7) 0.21741(6) 1.00217(17) 0.0510(5) Uani 1 1 d . . .
H32 H 0.2115 0.2007 0.9748 0.070(7) Uiso 1 1 calc R . .
C33 C 0.22796(5) 0.12217(5) 1.12212(13) 0.0307(3) Uani 1 1 d . . .
C34 C 0.20968(6) 0.07679(6) 1.12057(15) 0.0441(4) Uani 1 1 d . . .
H34 H 0.2097 0.0626 1.0560 0.056(6) Uiso 1 1 calc R . .
C35 C 0.19153(8) 0.05217(7) 1.21188(18) 0.0592(6) Uani 1 1 d . . .
H35 H 0.1792 0.0213 1.2099 0.079(8) Uiso 1 1 calc R . .
C36 C 0.19127(8) 0.07251(7) 1.30606(18) 0.0594(6) Uani 1 1 d . . .
H36 H 0.1788 0.0556 1.3688 0.072(7) Uiso 1 1 calc R . .
C37 C 0.20914(7) 0.11722(7) 1.30873(16) 0.0553(5) Uani 1 1 d . . .
H37 H 0.2090 0.1312 1.3735 0.075(7) Uiso 1 1 calc R . .
C38 C 0.22744(6) 0.14214(6) 1.21682(14) 0.0410(4) Uani 1 1 d . . .
H38 H 0.2396 0.1730 1.2192 0.056(6) Uiso 1 1 calc R . .
O1B O 0.13450(6) 0.12515(6) 1.06042(19) 0.0926(7) Uani 1 1 d D . .
H1OB H 0.1349 0.1475 1.1054 0.029(9) Uiso 0.45 1 d PR . .
O2B O 0.0681(4) 0.1052(5) 1.002(2) 0.370(16) Uani 0.31 1 d PDU . .
C1B C 0.0950(3) 0.0938(3) 1.0332(18) 0.244(12) Uani 0.31 1 d PDU . .
C2B C 0.07945(17) 0.0446(3) 1.0469(18) 0.201(11) Uani 0.31 1 d PDU . .
C3B C 0.0394(5) 0.0222(7) 0.9800(14) 0.292(16) Uani 0.31 1 d PDU . .
C4B C 0.0000 0.0000 1.048(2) 0.131(13) Uani 0.30 3 d SPD . .
O2W O 0.0981(3) 0.0364(3) 1.1053(9) 0.140(4) Uani 0.31 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 110.4 . . ?
C26 O2 H1O2 111.9 . . ?
C6 C1 C2 118.82(13) . . ?
C6 C1 C7 116.50(12) . . ?
C2 C1 C7 124.56(12) . . ?
C3 C2 C1 118.33(13) . . ?
C3 C2 C13 120.11(13) . . ?
C1 C2 C13 121.53(12) . . ?
C4 C3 C2 122.00(14) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C5 C4 C3 119.55(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 121.78(14) . . ?
C5 C6 H6 119.1 . . ?
C1 C6 H6 119.1 . . ?
C12 C7 C8 119.09(13) . . ?
C12 C7 C1 116.47(13) . . ?
C8 C7 C1 124.23(12) . . ?
C9 C8 C7 118.54(14) . . ?
C9 C8 C26 118.45(14) . . ?
C7 C8 C26 122.93(12) . . ?
C10 C9 C8 121.51(16) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C11 C10 C9 120.03(15) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.44(15) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C11 C12 C7 121.38(16) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
O1 C13 C20 108.74(11) . . ?
O1 C13 C2 109.93(11) . . ?
C20 C13 C2 109.40(11) . . ?
O1 C13 C14 105.61(11) . . ?
C20 C13 C14 111.36(12) . . ?
C2 C13 C14 111.70(11) . . ?
C15 C14 C19 118.43(13) . . ?
C15 C14 C13 123.46(13) . . ?
C19 C14 C13 118.00(13) . . ?
C14 C15 C16 120.52(15) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C17 C16 C15 120.51(16) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.44(15) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C17 C18 C19 120.40(16) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C14 120.70(16) . . ?
C18 C19 H19 119.7 . . ?
C14 C19 H19 119.7 . . ?
C25 C20 C21 118.98(14) . . ?
C25 C20 C13 120.41(13) . . ?
C21 C20 C13 120.60(15) . . ?
C20 C21 C22 119.97(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 120.85(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.38(16) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C23 C24 C25 120.01(18) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.81(15) . . ?
C20 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
O2 C26 C27 109.30(11) . . ?
O2 C26 C33 105.77(11) . . ?
C27 C26 C33 112.54(12) . . ?
O2 C26 C8 108.05(11) . . ?
C27 C26 C8 108.94(12) . . ?
C33 C26 C8 112.07(12) . . ?
C32 C27 C28 118.29(16) . . ?
C32 C27 C26 121.15(15) . . ?
C28 C27 C26 120.55(14) . . ?
C27 C28 C29 120.74(19) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 119.71(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 . . ?
C27 C32 C31 120.7(2) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C33 C34 118.68(15) . . ?
C38 C33 C26 123.11(14) . . ?
C34 C33 C26 117.92(14) . . ?
C35 C34 C33 120.79(18) . . ?
C35 C34 H34 119.6 . . ?
C33 C34 H34 119.6 . . ?
C36 C35 C34 119.99(19) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 119.85(18) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.32(19) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 120.37(17) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C1B O1B H1OB 114.5 . . ?
C2B O2B C1B 120.6(12) 12_557 . ?
C2B O2B O2W 50.7(12) 12_557 12_557 ?
C1B O2B O2W 109(2) . 12_557 ?
C2B C1B O1B 123.1(6) . . ?
C2B C1B O2B 119.3(5) . . ?
O1B C1B O2B 117.4(6) . . ?
C2B C1B C3B 37.0(5) . . ?
O1B C1B C3B 157.3(9) . . ?
O2B C1B C3B 84.2(9) . . ?
C1B C2B O2B 107.5(14) . 11_557 ?
C1B C2B C3B 104.1(9) . . ?
O2B C2B C3B 103(2) 11_557 . ?
C1B C2B O2W 116.1(11) . . ?
O2B C2B O2W 70.9(15) 11_557 . ?
C3B C2B O2W 139.5(13) . . ?
C2B C3B C3B 99(2) . 11_557 ?
C2B C3B C3B 99.7(19) . 12_557 ?
C3B C3B C3B 106.3(16) 11_557 12_557 ?
C2B C3B C4B 162(2) . 10_557 ?
C3B C3B C4B 70.2(7) 11_557 10_557 ?
C3B C3B C4B 70.2(7) 12_557 10_557 ?
C2B C3B C4B 110.6(9) . . ?
C3B C3B C4B 53.3(7) 11_557 . ?
C3B C3B C4B 53.3(7) 12_557 . ?
C4B C3B C4B 51(2) 10_557 . ?
C2B C3B C1B 38.9(5) . . ?
C3B C3B C1B 136(2) 11_557 . ?
C3B C3B C1B 76.6(17) 12_557 . ?
C4B C3B C1B 143(2) 10_557 . ?
C4B C3B C1B 117.3(9) . . ?
C4B C4B C3B 74.0(17) 10_557 10_557 ?
C4B C4B C3B 74.0(17) 10_557 12_557 ?
C3B C4B C3B 112.7(15) 10_557 12_557 ?
C4B C4B C3B 74.0(17) 10_557 11_557 ?
C3B C4B C3B 112.7(15) 10_557 11_557 ?
C3B C4B C3B 112.7(15) 12_557 11_557 ?
C4B C4B C3B 55.0(10) 10_557 3 ?
C3B C4B C3B 56.5(9) 10_557 3 ?
C3B C4B C3B 129(2) 12_557 3 ?
C3B C4B C3B 56.5(9) 11_557 3 ?
C4B C4B C3B 55.0(10) 10_557 2 ?
C3B C4B C3B 56.5(9) 10_557 2 ?
C3B C4B C3B 56.5(9) 12_557 2 ?
C3B C4B C3B 129(2) 11_557 2 ?
C3B C4B C3B 90.3(14) 3 2 ?
C4B C4B C3B 55.0(10) 10_557 . ?
C3B C4B C3B 129(2) 10_557 . ?
C3B C4B C3B 56.5(9) 12_557 . ?
C3B C4B C3B 56.5(9) 11_557 . ?
C3B C4B C3B 90.3(14) 3 . ?
C3B C4B C3B 90.3(14) 2 . ?
C2B O2W O2B 58.4(12) . 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 1.4380(18) . ?
O1 H1O1 0.9346 . ?
O2 C26 1.4429(17) . ?
O2 H1O2 0.9422 . ?
C1 C6 1.397(2) . ?
C1 C2 1.408(2) . ?
C1 C7 1.509(2) . ?
C2 C3 1.395(2) . ?
C2 C13 1.5429(19) . ?
C3 C4 1.388(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.398(2) . ?
C7 C8 1.402(2) . ?
C8 C9 1.399(2) . ?
C8 C26 1.539(2) . ?
C9 C10 1.385(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C20 1.537(2) . ?
C13 C14 1.5453(19) . ?
C14 C15 1.382(2) . ?
C14 C19 1.396(2) . ?
C15 C16 1.399(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.387(2) . ?
C20 C21 1.389(2) . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(2) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.537(2) . ?
C26 C33 1.539(2) . ?
C27 C32 1.385(2) . ?
C27 C28 1.392(2) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.383(2) . ?
C33 C34 1.394(2) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.375(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.394(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O1B C1B 1.317(5) . ?
O1B H1OB 0.9636 . ?
O2B C2B 1.23(2) 12_557 ?
O2B C1B 1.265(5) . ?
O2B O2W 1.36(3) 12_557 ?
C1B C2B 1.546(7) . ?
C1B C3B 2.389(11) . ?
C2B O2B 1.23(2) 11_557 ?
C2B C3B 1.483(10) . ?
C2B O2W 1.113(17) . ?
C3B C3B 1.306(18) 11_557 ?
C3B C3B 1.306(18) 12_557 ?
C3B C4B 1.255(14) 10_557 ?
C3B C4B 1.474(10) . ?
C4B C4B 1.19(5) 10_557 ?
C4B C3B 1.255(14) 10_557 ?
C4B C3B 1.255(14) 12_557 ?
C4B C3B 1.255(14) 11_557 ?
C4B C3B 1.474(10) 3 ?
C4B C3B 1.474(10) 2 ?
O2W O2B 1.36(3) 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 1.5(2) . . . . ?
C7 C1 C2 C3 -174.40(14) . . . . ?
C6 C1 C2 C13 179.48(13) . . . . ?
C7 C1 C2 C13 3.6(2) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C13 C2 C3 C4 -179.06(14) . . . . ?
C2 C3 C4 C5 -0.3(2) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C4 C5 C6 C1 -0.7(2) . . . . ?
C2 C1 C6 C5 -0.6(2) . . . . ?
C7 C1 C6 C5 175.55(14) . . . . ?
C6 C1 C7 C12 -92.13(16) . . . . ?
C2 C1 C7 C12 83.82(17) . . . . ?
C6 C1 C7 C8 82.64(17) . . . . ?
C2 C1 C7 C8 -101.41(17) . . . . ?
C12 C7 C8 C9 0.8(2) . . . . ?
C1 C7 C8 C9 -173.85(13) . . . . ?
C12 C7 C8 C26 177.38(13) . . . . ?
C1 C7 C8 C26 2.7(2) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C26 C8 C9 C10 -176.64(14) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 C12 0.9(3) . . . . ?
C10 C11 C12 C7 0.0(2) . . . . ?
C8 C7 C12 C11 -0.9(2) . . . . ?
C1 C7 C12 C11 174.18(14) . . . . ?
C3 C2 C13 O1 -139.41(13) . . . . ?
C1 C2 C13 O1 42.61(17) . . . . ?
C3 C2 C13 C20 101.25(15) . . . . ?
C1 C2 C13 C20 -76.73(16) . . . . ?
C3 C2 C13 C14 -22.51(19) . . . . ?
C1 C2 C13 C14 159.51(13) . . . . ?
O1 C13 C14 C15 -120.47(15) . . . . ?
C20 C13 C14 C15 -2.6(2) . . . . ?
C2 C13 C14 C15 120.04(15) . . . . ?
O1 C13 C14 C19 55.60(16) . . . . ?
C20 C13 C14 C19 173.46(13) . . . . ?
C2 C13 C14 C19 -63.89(18) . . . . ?
C19 C14 C15 C16 -0.2(2) . . . . ?
C13 C14 C15 C16 175.82(14) . . . . ?
C14 C15 C16 C17 -0.6(3) . . . . ?
C15 C16 C17 C18 0.9(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C14 -0.6(3) . . . . ?
C15 C14 C19 C18 0.8(2) . . . . ?
C13 C14 C19 C18 -175.45(15) . . . . ?
O1 C13 C20 C25 -162.21(12) . . . . ?
C2 C13 C20 C25 -42.14(17) . . . . ?
C14 C13 C20 C25 81.82(16) . . . . ?
O1 C13 C20 C21 18.45(18) . . . . ?
C2 C13 C20 C21 138.53(14) . . . . ?
C14 C13 C20 C21 -97.51(16) . . . . ?
C25 C20 C21 C22 -0.5(2) . . . . ?
C13 C20 C21 C22 178.80(15) . . . . ?
C20 C21 C22 C23 -0.1(3) . . . . ?
C21 C22 C23 C24 0.4(3) . . . . ?
C22 C23 C24 C25 -0.1(2) . . . . ?
C21 C20 C25 C24 0.8(2) . . . . ?
C13 C20 C25 C24 -178.50(13) . . . . ?
C23 C24 C25 C20 -0.5(2) . . . . ?
C9 C8 C26 O2 -147.06(13) . . . . ?
C7 C8 C26 O2 36.35(17) . . . . ?
C9 C8 C26 C27 94.29(16) . . . . ?
C7 C8 C26 C27 -82.29(16) . . . . ?
C9 C8 C26 C33 -30.91(18) . . . . ?
C7 C8 C26 C33 152.50(13) . . . . ?
O2 C26 C27 C32 14.7(2) . . . . ?
C33 C26 C27 C32 -102.48(18) . . . . ?
C8 C26 C27 C32 132.58(17) . . . . ?
O2 C26 C27 C28 -165.04(15) . . . . ?
C33 C26 C27 C28 77.76(19) . . . . ?
C8 C26 C27 C28 -47.18(19) . . . . ?
C32 C27 C28 C29 1.3(3) . . . . ?
C26 C27 C28 C29 -178.96(17) . . . . ?
C27 C28 C29 C30 -0.8(3) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 C32 1.1(4) . . . . ?
C28 C27 C32 C31 -0.6(3) . . . . ?
C26 C27 C32 C31 179.61(19) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
O2 C26 C33 C38 -111.99(16) . . . . ?
C27 C26 C33 C38 7.3(2) . . . . ?
C8 C26 C33 C38 130.50(16) . . . . ?
O2 C26 C33 C34 61.75(17) . . . . ?
C27 C26 C33 C34 -178.97(14) . . . . ?
C8 C26 C33 C34 -55.76(18) . . . . ?
C38 C33 C34 C35 -0.2(3) . . . . ?
C26 C33 C34 C35 -174.26(17) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 0.1(3) . . . . ?
C34 C33 C38 C37 0.3(3) . . . . ?
C26 C33 C38 C37 173.99(16) . . . . ?
C36 C37 C38 C33 -0.2(3) . . . . ?
C2B O2B C1B C2B -21(5) 12_557 . . . ?
O2W O2B C1B C2B -76(3) 12_557 . . . ?
C2B O2B C1B O1B 163(2) 12_557 . . . ?
O2W O2B C1B O1B 108.5(19) 12_557 . . . ?
C2B O2B C1B C3B -9(3) 12_557 . . . ?
O2W O2B C1B C3B -64.2(12) 12_557 . . . ?
O1B C1B C2B O2B -56(3) . . . 11_557 ?
O2B C1B C2B O2B 128.8(19) . . . 11_557 ?
C3B C1B C2B O2B 108(3) . . . 11_557 ?
O1B C1B C2B C3B -164.7(17) . . . . ?
O2B C1B C2B C3B 21(3) . . . . ?
O1B C1B C2B O2W 20(3) . . . . ?
O2B C1B C2B O2W -154(2) . . . . ?
C3B C1B C2B O2W -175(3) . . . . ?
C1B C2B C3B C3B -162.5(15) . . . 11_557 ?
O2B C2B C3B C3B 85.6(17) 11_557 . . 11_557 ?
O2W C2B C3B C3B 11(3) . . . 11_557 ?
C1B C2B C3B C3B -54.0(17) . . . 12_557 ?
O2B C2B C3B C3B -166(2) 11_557 . . 12_557 ?
O2W C2B C3B C3B 119(4) . . . 12_557 ?
C1B C2B C3B C4B -109(7) . . . 10_557 ?
O2B C2B C3B C4B 139(8) 11_557 . . 10_557 ?
O2W C2B C3B C4B 64(10) . . . 10_557 ?
C1B C2B C3B C4B -108.3(14) . . . . ?
O2B C2B C3B C4B 140(2) 11_557 . . . ?
O2W C2B C3B C4B 65(4) . . . . ?
O2B C2B C3B C1B -112(2) 11_557 . . . ?
O2W C2B C3B C1B 173(4) . . . . ?
O1B C1B C3B C2B 35(4) . . . . ?
O2B C1B C3B C2B -162(3) . . . . ?
C2B C1B C3B C3B 25.2(18) . . . 11_557 ?
O1B C1B C3B C3B 60(5) . . . 11_557 ?
O2B C1B C3B C3B -137(3) . . . 11_557 ?
C2B C1B C3B C3B 124.9(18) . . . 12_557 ?
O1B C1B C3B C3B 160(4) . . . 12_557 ?
O2B C1B C3B C3B -37(2) . . . 12_557 ?
C2B C1B C3B C4B 150(4) . . . 10_557 ?
O1B C1B C3B C4B -175(4) . . . 10_557 ?
O2B C1B C3B C4B -12(4) . . . 10_557 ?
C2B C1B C3B C4B 89.5(14) . . . . ?
O1B C1B C3B C4B 124(4) . . . . ?
O2B C1B C3B C4B -73(3) . . . . ?
C2B C3B C4B C4B -180(2) . . . 10_557 ?
C3B C3B C4B C4B -93.4(16) 11_557 . . 10_557 ?
C3B C3B C4B C4B 93.4(15) 12_557 . . 10_557 ?
C1B C3B C4B C4B 138(2) . . . 10_557 ?
C2B C3B C4B C3B -180(2) . . . 10_557 ?
C3B C3B C4B C3B -93.4(16) 11_557 . . 10_557 ?
C3B C3B C4B C3B 93.4(15) 12_557 . . 10_557 ?
C4B C3B C4B C3B 0.000(6) 10_557 . . 10_557 ?
C1B C3B C4B C3B 138(2) . . . 10_557 ?
C2B C3B C4B C3B 87(3) . . . 12_557 ?
C3B C3B C4B C3B 173(3) 11_557 . . 12_557 ?
C4B C3B C4B C3B -93.4(15) 10_557 . . 12_557 ?
C1B C3B C4B C3B 45(2) . . . 12_557 ?
C2B C3B C4B C3B -86(3) . . . 11_557 ?
C3B C3B C4B C3B -173(3) 12_557 . . 11_557 ?
C4B C3B C4B C3B 93.4(16) 10_557 . . 11_557 ?
C1B C3B C4B C3B -128(3) . . . 11_557 ?
C2B C3B C4B C3B -135(2) . . . 3 ?
C3B C3B C4B C3B -48.3(16) 11_557 . . 3 ?
C3B C3B C4B C3B 138.6(18) 12_557 . . 3 ?
C4B C3B C4B C3B 45.2(7) 10_557 . . 3 ?
C1B C3B C4B C3B -176.7(18) . . . 3 ?
C2B C3B C4B C3B 135(3) . . . 2 ?
C3B C3B C4B C3B -138.6(18) 11_557 . . 2 ?
C3B C3B C4B C3B 48.3(16) 12_557 . . 2 ?
C4B C3B C4B C3B -45.2(7) 10_557 . . 2 ?
C1B C3B C4B C3B 93(3) . . . 2 ?
C1B C2B O2W O2B -100.6(15) . . . 11_557 ?
C3B C2B O2W O2B 87(3) . . . 11_557 ?
