#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201886.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_7201886
loop_
_publ_author_name
'Sureshan, Kana M.'
'Uchimaru, Tadafumi'
'Yao, Yonghui'
'Watanabe, Yutaka'
_publ_section_title
;
 Strength from weakness: CH⋯π stabilized conformational tuning
 of benzyl ethers and a consequent co-operative edge-to-face
 CH⋯π network
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              493
_journal_paper_doi               10.1039/b718099c
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C23 H28 O6 '
_chemical_formula_sum            'C23 H28 O6'
_chemical_formula_weight         400.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 108.853(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3702(18)
_cell_length_b                   14.102(3)
_cell_length_c                   13.0089(14)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      25.6
_cell_volume                     2147.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8.1'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC7S'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3361
_diffrn_reflns_theta_full        60.12
_diffrn_reflns_theta_max         60.12
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     122
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0458
_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)+(0.0680P)²+0.5202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                2509
_reflns_number_total             3192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718099c.txt
_cod_data_source_block           '__Inositol'
_cod_original_formula_sum        'C23 H28 O6 '
_cod_database_code               7201886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.17226(11) 0.41638(10) 0.68134(12) 0.0505(4) Uani 1 1 d . A .
O2 O 0.34749(11) 0.34662(9) 0.72386(11) 0.0440(4) Uani 1 1 d . A .
O3 O 0.43847(11) 0.18392(11) 0.84388(11) 0.0504(4) Uani 1 1 d . . .
O4 O 0.30429(11) 0.14246(10) 0.62692(12) 0.0508(4) Uani 1 1 d . A .
H4O H 0.3537 0.1837 0.6403 0.076 Uiso 1 1 calc R . .
O5 O 0.08894(12) 0.13230(12) 0.75744(13) 0.0592(4) Uani 1 1 d . . .
H5O H 0.0593 0.1803 0.7719 0.089 Uiso 1 1 calc R . .
O6 O -0.00511(10) 0.27481(11) 0.58986(10) 0.0465(4) Uani 1 1 d . A .
C1 C 0.16437(16) 0.32417(14) 0.72377(15) 0.0400(5) Uani 1 1 d . A .
H1 H 0.1176 0.3267 0.7718 0.048 Uiso 1 1 calc R . .
C2 C 0.28805(15) 0.30313(14) 0.78964(15) 0.0400(5) Uani 1 1 d . . .
H2 H 0.3074 0.3364 0.8594 0.048 Uiso 1 1 calc R A .
C3 C 0.31804(15) 0.19906(15) 0.81012(15) 0.0414(5) Uani 1 1 d . A .
H3 H 0.2919 0.1792 0.8703 0.050 Uiso 1 1 calc R . .
C4 C 0.26278(16) 0.13335(14) 0.71596(17) 0.0440(5) Uani 1 1 d . . .
H4 H 0.2748 0.0678 0.7423 0.053 Uiso 1 1 calc R A .
C5 C 0.13465(17) 0.15230(14) 0.67254(17) 0.0451(5) Uani 1 1 d . A .
H5 H 0.0996 0.1097 0.6113 0.054 Uiso 1 1 calc R . .
C6 C 0.11423(15) 0.25401(14) 0.63362(15) 0.0385(4) Uani 1 1 d . . .
H6 H 0.1493 0.2640 0.5768 0.046 Uiso 1 1 calc R A .
C7 C 0.28730(17) 0.43299(14) 0.68454(18) 0.0483(5) Uani 1 1 d . . .
C8 C 0.2922(2) 0.45141(19) 0.5726(2) 0.0683(7) Uani 1 1 d . A .
H8A H 0.2601 0.3985 0.5265 0.102 Uiso 1 1 calc R . .
H8B H 0.3703 0.4599 0.5760 0.102 Uiso 1 1 calc R . .
H8C H 0.2494 0.5076 0.5437 0.102 Uiso 1 1 calc R . .
C9 C 0.3360(2) 0.51334(18) 0.7635(2) 0.0741(8) Uani 1 1 d . A .
H9A H 0.2909 0.5694 0.7396 0.111 Uiso 1 1 calc R . .
H9B H 0.4133 0.5255 0.7665 0.111 Uiso 1 1 calc R . .
H9C H 0.3347 0.4959 0.8345 0.111 Uiso 1 1 calc R . .
C10 C 0.4994(2) 0.2228(2) 0.9418(2) 0.0599(10) Uani 0.785(5) 1 d PDU A 1
H10A H 0.4561 0.2166 0.9917 0.072 Uiso 0.785(5) 1 calc PR A 1
H10B H 0.5107 0.2899 0.9322 0.072 Uiso 0.785(5) 1 calc PR A 1
C11 C 0.6125(5) 0.1759(6) 0.9893(4) 0.0576(15) Uani 0.785(5) 1 d PDU A 1
C12 C 0.7047(6) 0.2295(5) 1.0513(4) 0.0785(19) Uani 0.785(5) 1 d PDU A 1
H12 H 0.6957 0.2946 1.0570 0.094 Uiso 0.785(5) 1 calc PR A 1
C13 C 0.8084(5) 0.1894(9) 1.1042(5) 0.102(3) Uani 0.785(5) 1 d PDU A 1
H13 H 0.8685 0.2263 1.1468 0.122 Uiso 0.785(5) 1 calc PR A 1
C14 C 0.8223(7) 0.0945(9) 1.0937(7) 0.116(4) Uani 0.785(5) 1 d PDU A 1
H14 H 0.8923 0.0662 1.1296 0.139 Uiso 0.785(5) 1 calc PR A 1
C15 C 0.7336(8) 0.0406(6) 1.0304(6) 0.105(3) Uani 0.785(5) 1 d PDU A 1
H15 H 0.7443 -0.0240 1.0226 0.126 Uiso 0.785(5) 1 calc PR A 1
C16 C 0.6283(5) 0.0811(5) 0.9778(5) 0.0732(16) Uani 0.785(5) 1 d PDU A 1
H16 H 0.5686 0.0440 0.9349 0.088 Uiso 0.785(5) 1 calc PR A 1
C10A C 0.4849(9) 0.1212(9) 0.9251(9) 0.066(4) Uani 0.215(5) 1 d PDU A 2
H10C H 0.4714 0.0579 0.8946 0.079 Uiso 0.215(5) 1 calc PR A 2
H10D H 0.4438 0.1265 0.9770 0.079 Uiso 0.215(5) 1 calc PR A 2
C11A C 0.6100(13) 0.1304(18) 0.9862(10) 0.058(5) Uani 0.215(5) 1 d PDU A 2
C12A C 0.6562(19) 0.2176(13) 1.0191(18) 0.061(5) Uani 0.215(5) 1 d PDU A 2
H12A H 0.6112 0.2718 0.9999 0.073 Uiso 0.215(5) 1 calc PR A 2
C13A C 0.771(2) 0.2251(12) 1.0820(19) 0.072(5) Uani 0.215(5) 1 d PDU A 2
H13A H 0.8036 0.2831 1.1096 0.086 Uiso 0.215(5) 1 calc PR A 2
C14A C 0.8370(19) 0.1415(12) 1.102(2) 0.065(5) Uani 0.215(5) 1 d PDU A 2
H14A H 0.9145 0.1461 1.1406 0.078 Uiso 0.215(5) 1 calc PR A 2
C15A C 0.7917(19) 0.0512(12) 1.066(2) 0.069(5) Uani 0.215(5) 1 d PDU A 2
H15A H 0.8365 -0.0032 1.0821 0.083 Uiso 0.215(5) 1 calc PR A 2
C16A C 0.6741(17) 0.0477(15) 1.0053(17) 0.075(6) Uani 0.215(5) 1 d PDU A 2
H16A H 0.6400 -0.0098 0.9781 0.090 Uiso 0.215(5) 1 calc PR A 2
C17 C -0.05802(17) 0.24448(18) 0.47972(17) 0.0530(6) Uani 1 1 d . . .
H17A H -0.1390 0.2590 0.4577 0.064 Uiso 1 1 calc R A .
H17B H -0.0501 0.1763 0.4759 0.064 Uiso 1 1 calc R . .
C18 C -0.00708(17) 0.29091(15) 0.40198(15) 0.0455(5) Uani 1 1 d . A .
C19 C -0.0225(2) 0.38604(17) 0.37862(19) 0.0601(6) Uani 1 1 d . . .
H19 H -0.0662 0.4222 0.4103 0.072 Uiso 1 1 calc R A .
C20 C 0.0262(2) 0.42842(18) 0.3084(2) 0.0701(7) Uani 1 1 d . A .
H20 H 0.0149 0.4927 0.2927 0.084 Uiso 1 1 calc R . .
C21 C 0.0912(2) 0.37602(19) 0.2620(2) 0.0672(7) Uani 1 1 d . . .
H21 H 0.1234 0.4045 0.2142 0.081 Uiso 1 1 calc R A .
C22 C 0.1086(2) 0.2822(2) 0.2857(2) 0.0709(7) Uani 1 1 d . A .
H22 H 0.1537 0.2468 0.2550 0.085 Uiso 1 1 calc R . .
C23 C 0.0594(2) 0.23926(17) 0.35530(18) 0.0590(6) Uani 1 1 d . . .
H23 H 0.0714 0.1750 0.3707 0.071 Uiso 1 1 calc R A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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
C1 O1 C7 109.25(14) . . ?
C7 O2 C2 105.61(14) . . ?
C10A O3 C10 64.4(6) . . ?
C10A O3 C3 118.3(5) . . ?
C10 O3 C3 115.66(17) . . ?
C4 O4 H4O 109.5 . . ?
C5 O5 H5O 109.5 . . ?
C6 O6 C17 114.55(14) . . ?
O1 C1 C6 111.07(15) . . ?
O1 C1 C2 102.32(15) . . ?
C6 C1 C2 113.35(15) . . ?
O1 C1 H1 110.0 . . ?
C6 C1 H1 110.0 . . ?
C2 C1 H1 110.0 . . ?
O2 C2 C3 112.05(15) . . ?
O2 C2 C1 101.34(15) . . ?
C3 C2 C1 115.60(16) . . ?
O2 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
O3 C3 C4 108.15(15) . . ?
O3 C3 C2 111.77(16) . . ?
C4 C3 C2 115.47(16) . . ?
O3 C3 H3 107.0 . . ?
C4 C3 H3 107.0 . . ?
C2 C3 H3 107.0 . . ?
O4 C4 C3 114.74(16) . . ?
O4 C4 C5 106.82(16) . . ?
C3 C4 C5 109.66(16) . . ?
O4 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
O5 C5 C6 112.47(16) . . ?
O5 C5 C4 107.71(16) . . ?
C6 C5 C4 109.32(16) . . ?
O5 C5 H5 109.1 . . ?
C6 C5 H5 109.1 . . ?
C4 C5 H5 109.1 . . ?
O6 C6 C1 106.71(15) . . ?
O6 C6 C5 111.49(15) . . ?
C1 C6 C5 112.30(16) . . ?
O6 C6 H6 108.8 . . ?
C1 C6 H6 108.8 . . ?
C5 C6 H6 108.8 . . ?
O1 C7 O2 105.59(15) . . ?
O1 C7 C8 110.64(19) . . ?
O2 C7 C8 108.33(17) . . ?
O1 C7 C9 108.41(18) . . ?
O2 C7 C9 110.25(18) . . ?
C8 C7 C9 113.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O3 C10 C11 111.7(3) . . ?
O3 C10 H10A 109.3 . . ?
C11 C10 H10A 109.3 . . ?
O3 C10 H10B 109.3 . . ?
C11 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 118.4(6) . . ?
C16 C11 C10 122.5(7) . . ?
C12 C11 C10 119.0(7) . . ?
C13 C12 C11 121.9(7) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C14 C13 C12 119.0(7) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.2(7) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C16 120.7(7) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 119.7(7) . . ?
C11 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
O3 C10A C11A 117.4(10) . . ?
O3 C10A H10C 107.9 . . ?
C11A C10A H10C 107.9 . . ?
O3 C10A H10D 107.9 . . ?
C11A C10A H10D 107.9 . . ?
H10C C10A H10D 107.2 . . ?
C12A C11A C16A 123.0(14) . . ?
C12A C11A C10A 120(2) . . ?
C16A C11A C10A 117.0(18) . . ?
C11A C12A C13A 119.6(15) . . ?
C11A C12A H12A 120.2 . . ?
C13A C12A H12A 120.2 . . ?
C12A C13A C14A 117.5(17) . . ?
C12A C13A H13A 121.2 . . ?
C14A C13A H13A 121.2 . . ?
C13A C14A C15A 123.6(19) . . ?
C13A C14A H14A 118.2 . . ?
C15A C14A H14A 118.2 . . ?
C14A C15A C16A 116.3(18) . . ?
C14A C15A H15A 121.8 . . ?
C16A C15A H15A 121.8 . . ?
C11A C16A C15A 119.8(16) . . ?
C11A C16A H16A 120.1 . . ?
C15A C16A H16A 120.1 . . ?
O6 C17 C18 112.75(17) . . ?
O6 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
O6 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C23 118.6(2) . . ?
C19 C18 C17 121.0(2) . . ?
C23 C18 C17 120.4(2) . . ?
C18 C19 C20 120.5(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C21 C20 C19 120.1(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.3(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.5(2) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
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 C1 1.428(2) . ?
O1 C7 1.429(2) . ?
O2 C7 1.433(2) . ?
O2 C2 1.434(2) . ?
O3 C10A 1.355(11) . ?
O3 C10 1.367(3) . ?
O3 C3 1.426(2) . ?
O4 C4 1.416(2) . ?
O4 H4O 0.8200 . ?
O5 C5 1.422(2) . ?
O5 H5O 0.8200 . ?
O6 C6 1.430(2) . ?
O6 C17 1.435(3) . ?
C1 C6 1.506(3) . ?
C1 C2 1.522(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.516(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.512(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.525(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.515(3) . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 C8 1.499(3) . ?
C7 C9 1.518(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.490(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.367(7) . ?
C11 C12 1.388(7) . ?
C12 C13 1.367(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.362(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C10A C11A 1.500(15) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A C12A 1.365(16) . ?
C11A C16A 1.387(16) . ?
C12A C13A 1.401(16) . ?
C12A H12A 0.9300 . ?
C13A C14A 1.406(17) . ?
C13A H13A 0.9300 . ?
C14A C15A 1.408(18) . ?
C14A H14A 0.9300 . ?
C15A C16A 1.414(16) . ?
C15A H15A 0.9300 . ?
C16A H16A 0.9300 . ?
C17 C18 1.504(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.375(3) . ?
C18 C23 1.378(3) . ?
C19 C20 1.383(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.367(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
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
C7 O1 C1 C6 -100.95(18) . . . . ?
C7 O1 C1 C2 20.31(19) . . . . ?
C7 O2 C2 C3 163.05(16) . . . . ?
C7 O2 C2 C1 39.22(18) . . . . ?
O1 C1 C2 O2 -36.06(17) . . . . ?
C6 C1 C2 O2 83.62(18) . . . . ?
O1 C1 C2 C3 -157.44(15) . . . . ?
C6 C1 C2 C3 -37.8(2) . . . . ?
C10A O3 C3 C4 -93.5(7) . . . . ?
C10 O3 C3 C4 -166.9(2) . . . . ?
C10A O3 C3 C2 138.3(7) . . . . ?
C10 O3 C3 C2 64.9(2) . . . . ?
O2 C2 C3 O3 47.9(2) . . . . ?
C1 C2 C3 O3 163.30(15) . . . . ?
O2 C2 C3 C4 -76.3(2) . . . . ?
C1 C2 C3 C4 39.1(2) . . . . ?
O3 C3 C4 O4 -55.9(2) . . . . ?
C2 C3 C4 O4 70.1(2) . . . . ?
O3 C3 C4 C5 -176.13(15) . . . . ?
C2 C3 C4 C5 -50.1(2) . . . . ?
O4 C4 C5 O5 173.06(16) . . . . ?
C3 C4 C5 O5 -62.0(2) . . . . ?
O4 C4 C5 C6 -64.4(2) . . . . ?
C3 C4 C5 C6 60.5(2) . . . . ?
C17 O6 C6 C1 155.72(16) . . . . ?
C17 O6 C6 C5 -81.3(2) . . . . ?
O1 C1 C6 O6 -73.54(17) . . . . ?
C2 C1 C6 O6 171.92(15) . . . . ?
O1 C1 C6 C5 164.01(14) . . . . ?
C2 C1 C6 C5 49.5(2) . . . . ?
O5 C5 C6 O6 -61.6(2) . . . . ?
C4 C5 C6 O6 178.77(15) . . . . ?
O5 C5 C6 C1 58.1(2) . . . . ?
C4 C5 C6 C1 -61.5(2) . . . . ?
C1 O1 C7 O2 3.3(2) . . . . ?
C1 O1 C7 C8 120.33(19) . . . . ?
C1 O1 C7 C9 -114.81(19) . . . . ?
C2 O2 C7 O1 -27.5(2) . . . . ?
C2 O2 C7 C8 -146.07(18) . . . . ?
C2 O2 C7 C9 89.4(2) . . . . ?
C10A O3 C10 C11 48.3(6) . . . . ?
C3 O3 C10 C11 159.0(3) . . . . ?
O3 C10 C11 C16 -35.6(5) . . . . ?
O3 C10 C11 C12 147.1(4) . . . . ?
C16 C11 C12 C13 -2.7(8) . . . . ?
C10 C11 C12 C13 174.7(4) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C12 C13 C14 C15 0.3(11) . . . . ?
C13 C14 C15 C16 -1.1(11) . . . . ?
C12 C11 C16 C15 1.9(8) . . . . ?
C10 C11 C16 C15 -175.4(4) . . . . ?
C14 C15 C16 C11 -0.1(9) . . . . ?
C10 O3 C10A C11A -52.0(10) . . . . ?
C3 O3 C10A C11A -158.7(9) . . . . ?
O3 C10A C11A C12A 44.9(14) . . . . ?
O3 C10A C11A C16A -134.4(14) . . . . ?
C16A C11A C12A C13A -5(2) . . . . ?
C10A C11A C12A C13A 175.9(15) . . . . ?
C11A C12A C13A C14A 4(3) . . . . ?
C12A C13A C14A C15A -3(4) . . . . ?
C13A C14A C15A C16A 2(4) . . . . ?
C12A C11A C16A C15A 3(3) . . . . ?
C10A C11A C16A C15A -177.4(19) . . . . ?
C14A C15A C16A C11A -2(4) . . . . ?
C6 O6 C17 C18 -61.0(2) . . . . ?
O6 C17 C18 C19 -69.0(3) . . . . ?
O6 C17 C18 C23 108.9(2) . . . . ?
C23 C18 C19 C20 1.0(3) . . . . ?
C17 C18 C19 C20 178.9(2) . . . . ?
C18 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 -0.6(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C19 C18 C23 C22 -0.6(4) . . . . ?
C17 C18 C23 C22 -178.5(2) . . . . ?
C21 C22 C23 C18 -0.4(4) . . . . ?
