#------------------------------------------------------------------------------
#$Date: 2022-12-07 10:52:47 +0200 (Wed, 07 Dec 2022) $
#$Revision: 279768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/63/8106353.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_8106353
loop_
_publ_author_name
'Yuan, Xian-You'
'Yuan, Lin'
'Zhang, Min'
'Li, Zhong-Yan'
_publ_section_title
;
 Crystal structure of
 (5-ethyl-2-(4-methoxyphenyl)-1,3-dioxan-5-yl)methanol, C14H20O4
;
_journal_issue                   5
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              937
_journal_page_last               938
_journal_paper_doi               10.1515/ncrs-2018-0114
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C14 H20 O4'
_chemical_formula_sum            'C14 H20 O4'
_chemical_formula_weight         252.30
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                100.673(2)
_cell_angle_beta                 92.465(2)
_cell_angle_gamma                98.973(2)
_cell_formula_units_Z            4
_cell_length_a                   6.1028(13)
_cell_length_b                   10.885(2)
_cell_length_c                   20.737(4)
_cell_measurement_reflns_used    3868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      2.34
_cell_volume                     1333.5(5)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12893
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.002
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0470 before and 0.0368 after correction.
The Ratio of minimum to maximum transmission is 0.9144.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4683
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0640P)²+0.1362P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1225
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3531
_reflns_number_total             4683
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2018-0114_suppl.cif
_cod_data_source_block           1
_cod_database_code               8106353
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Riding coordinates:
 O4(H4), O8(H8A)
2.b Ternary CH refined with riding coordinates:
 C8(H8), C22(H22)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C12(H12A,H12B), C11(H11A,H11B), C14(H14A,H14B), C23(H23A,H23B),
 C25(H25A,H25B), C28(H28A,H28B), C26(H26A,H26B)
2.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4A), C6(H6), C7(H7), C20(H20), C18(H18), C21(H21), C17(H17)
2.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.44859(17) 0.34516(10) 0.21887(5) 0.0503(3) Uani 1 1 d . . . . .
O3 O 0.82794(17) 0.41785(10) 0.22107(5) 0.0509(3) Uani 1 1 d . . . . .
O4 O 0.8917(2) 0.09975(11) 0.07063(6) 0.0587(3) Uani 1 1 d . . . . .
H4 H 0.8670 0.1112 0.0332 0.088 Uiso 1 1 d R . . . .
O1 O 0.5588(2) 0.83716(11) 0.43992(6) 0.0607(3) Uani 1 1 d . . . . .
C5 C 0.6233(3) 0.51324(15) 0.30519(7) 0.0451(4) Uani 1 1 d . . . . .
C8 C 0.6450(3) 0.39293(16) 0.25922(8) 0.0480(4) Uani 1 1 d . . . . .
H8 H 0.6744 0.3299 0.2852 0.058 Uiso 1 1 calc R . . . .
C10 C 0.6617(2) 0.23656(14) 0.13540(7) 0.0410(4) Uani 1 1 d . . . . .
C9 C 0.4655(3) 0.22577(15) 0.17870(8) 0.0506(4) Uani 1 1 d . . . . .
H9A H 0.3289 0.1942 0.1510 0.061 Uiso 1 1 calc R . . . .
H9B H 0.4839 0.1653 0.2066 0.061 Uiso 1 1 calc R . . . .
C3 C 0.4165(3) 0.67435(16) 0.35137(8) 0.0549(4) Uani 1 1 d . . . . .
H3 H 0.2868 0.7093 0.3513 0.066 Uiso 1 1 calc R . . . .
C2 C 0.5931(3) 0.73228(15) 0.39629(8) 0.0474(4) Uani 1 1 d . . . . .
C4 C 0.4302(3) 0.56577(16) 0.30683(8) 0.0532(4) Uani 1 1 d . . . . .
H4A H 0.3088 0.5272 0.2775 0.064 Uiso 1 1 calc R . . . .
C12 C 0.6232(3) 0.31489(15) 0.08293(8) 0.0480(4) Uani 1 1 d . . . . .
H12A H 0.5997 0.3980 0.1050 0.058 Uiso 1 1 calc R . . . .
H12B H 0.7578 0.3269 0.0600 0.058 Uiso 1 1 calc R . . . .
C6 C 0.7988(3) 0.57326(17) 0.34948(9) 0.0588(5) Uani 1 1 d . . . . .
H6 H 0.9301 0.5398 0.3488 0.071 Uiso 1 1 calc R . . . .
C11 C 0.8667(3) 0.30232(16) 0.18084(8) 0.0511(4) Uani 1 1 d . . . . .
H11A H 0.9061 0.2457 0.2088 0.061 Uiso 1 1 calc R . . . .
H11B H 0.9909 0.3208 0.1545 0.061 Uiso 1 1 calc R . . . .
C14 C 0.6938(3) 0.10291(15) 0.10514(8) 0.0516(4) Uani 1 1 d . . . . .
H14A H 0.6999 0.0542 0.1397 0.062 Uiso 1 1 calc R . . . .
H14B H 0.5663 0.0627 0.0749 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7862(3) 0.68148(18) 0.39481(9) 0.0594(5) Uani 1 1 d . . . . .
H7 H 0.9074 0.7200 0.4242 0.071 Uiso 1 1 calc R . . . .
C13 C 0.4300(3) 0.25958(19) 0.03219(10) 0.0706(5) Uani 1 1 d . . . . .
H13A H 0.4576 0.1811 0.0067 0.106 Uiso 1 1 calc GR . . . .
H13B H 0.4141 0.3182 0.0036 0.106 Uiso 1 1 calc GR . . . .
H13C H 0.2958 0.2443 0.0541 0.106 Uiso 1 1 calc GR . . . .
C1 C 0.7448(4) 0.90499(19) 0.48291(10) 0.0767(6) Uani 1 1 d . . . . .
H1A H 0.8653 0.9303 0.4573 0.115 Uiso 1 1 calc GR . . . .
H1B H 0.7908 0.8515 0.5110 0.115 Uiso 1 1 calc GR . . . .
H1C H 0.7035 0.9789 0.5093 0.115 Uiso 1 1 calc GR . . . .
O6 O 0.81422(18) -0.08568(11) 0.20359(5) 0.0524(3) Uani 1 1 d . . . . .
O7 O 1.1217(2) -0.12335(12) 0.26251(6) 0.0614(3) Uani 1 1 d . . . . .
O8 O 1.1052(2) -0.10886(12) 0.06112(6) 0.0663(4) Uani 1 1 d . . . . .
H8A H 1.0315 -0.0515 0.0681 0.100 Uiso 1 1 d R . . . .
O5 O 0.9048(2) 0.36610(14) 0.44044(7) 0.0781(4) Uani 1 1 d . . . . .
C15 C 0.7140(4) 0.3921(2) 0.47389(12) 0.0964(8) Uani 1 1 d . . . . .
H15A H 0.5942 0.3924 0.4424 0.145 Uiso 1 1 calc GR . . . .
H15B H 0.7480 0.4735 0.5027 0.145 Uiso 1 1 calc GR . . . .
H15C H 0.6708 0.3280 0.4992 0.145 Uiso 1 1 calc GR . . . .
C24 C 1.0409(2) -0.23339(14) 0.14809(8) 0.0446(4) Uani 1 1 d . . . . .
C23 C 0.8096(3) -0.19931(16) 0.15622(9) 0.0537(4) Uani 1 1 d . . . . .
H23A H 0.7472 -0.1887 0.1142 0.064 Uiso 1 1 calc R . . . .
H23B H 0.7139 -0.2683 0.1699 0.064 Uiso 1 1 calc R . . . .
C22 C 0.9028(3) -0.09792(17) 0.26591(8) 0.0557(4) Uani 1 1 d . . . . .
H22 H 0.8091 -0.1669 0.2811 0.067 Uiso 1 1 calc R . . . .
C19 C 0.9009(3) 0.02380(17) 0.31245(8) 0.0537(4) Uani 1 1 d . . . . .
C25 C 1.1350(3) -0.23750(17) 0.21695(8) 0.0573(5) Uani 1 1 d . . . . .
H25A H 1.0526 -0.3092 0.2320 0.069 Uiso 1 1 calc R . . . .
H25B H 1.2891 -0.2493 0.2153 0.069 Uiso 1 1 calc R . . . .
C28 C 1.1906(3) -0.13095(15) 0.12186(8) 0.0497(4) Uani 1 1 d . . . . .
H28A H 1.2104 -0.0525 0.1542 0.060 Uiso 1 1 calc R . . . .
H28B H 1.3357 -0.1556 0.1162 0.060 Uiso 1 1 calc R . . . .
C16 C 0.8904(3) 0.25229(18) 0.39823(9) 0.0593(5) Uani 1 1 d . . . . .
C26 C 1.0175(3) -0.36285(16) 0.10254(10) 0.0623(5) Uani 1 1 d . . . . .
H26A H 0.9007 -0.4199 0.1174 0.075 Uiso 1 1 calc R . . . .
H26B H 0.9683 -0.3538 0.0588 0.075 Uiso 1 1 calc R . . . .
C20 C 1.0828(3) 0.1214(2) 0.32277(9) 0.0664(5) Uani 1 1 d . . . . .
H20 H 1.2101 0.1101 0.3008 0.080 Uiso 1 1 calc R . . . .
C18 C 0.7135(3) 0.04527(18) 0.34414(10) 0.0648(5) Uani 1 1 d . . . . .
H18 H 0.5881 -0.0176 0.3365 0.078 Uiso 1 1 calc R . . . .
C21 C 1.0775(3) 0.2342(2) 0.36490(10) 0.0706(5) Uani 1 1 d . . . . .
H21 H 1.2004 0.2986 0.3710 0.085 Uiso 1 1 calc R . . . .
C17 C 0.7061(3) 0.15755(19) 0.38699(10) 0.0675(5) Uani 1 1 d . . . . .
H17 H 0.5777 0.1694 0.4082 0.081 Uiso 1 1 calc R . . . .
C27 C 1.2224(4) -0.42525(19) 0.09700(12) 0.0772(6) Uani 1 1 d . . . . .
H27A H 1.1892 -0.5041 0.0660 0.116 Uiso 1 1 calc GR . . . .
H27B H 1.2675 -0.4410 0.1392 0.116 Uiso 1 1 calc GR . . . .
H27C H 1.3405 -0.3703 0.0823 0.116 Uiso 1 1 calc GR . . . .
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
C8 O2 C9 110.25(12) . .
C8 O3 C11 110.10(12) . .
C14 O4 H4 109.5 . .
C2 O1 C1 116.96(14) . .
C4 C5 C8 122.94(14) . .
C6 C5 C8 119.24(14) . .
C6 C5 C4 117.79(15) . .
O2 C8 O3 110.97(12) . .
O2 C8 C5 110.82(12) . .
O2 C8 H8 108.8 . .
O3 C8 C5 108.57(13) . .
O3 C8 H8 108.8 . .
C5 C8 H8 108.8 . .
C9 C10 C12 111.34(13) . .
C11 C10 C9 106.84(13) . .
C11 C10 C12 109.60(13) . .
C14 C10 C9 107.69(12) . .
C14 C10 C12 112.04(13) . .
C14 C10 C11 109.17(13) . .
O2 C9 C10 111.71(12) . .
O2 C9 H9A 109.3 . .
O2 C9 H9B 109.3 . .
C10 C9 H9A 109.3 . .
C10 C9 H9B 109.3 . .
H9A C9 H9B 107.9 . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C4 C3 C2 120.83(16) . .
O1 C2 C3 116.02(14) . .
O1 C2 C7 124.97(15) . .
C7 C2 C3 119.01(15) . .
C5 C4 H4A 119.7 . .
C3 C4 C5 120.66(15) . .
C3 C4 H4A 119.7 . .
C10 C12 H12A 108.3 . .
C10 C12 H12B 108.3 . .
H12A C12 H12B 107.4 . .
C13 C12 C10 116.10(14) . .
C13 C12 H12A 108.3 . .
C13 C12 H12B 108.3 . .
C5 C6 H6 119.0 . .
C5 C6 C7 122.05(16) . .
C7 C6 H6 119.0 . .
O3 C11 C10 111.58(12) . .
O3 C11 H11A 109.3 . .
O3 C11 H11B 109.3 . .
C10 C11 H11A 109.3 . .
C10 C11 H11B 109.3 . .
H11A C11 H11B 108.0 . .
O4 C14 C10 113.06(13) . .
O4 C14 H14A 109.0 . .
O4 C14 H14B 109.0 . .
C10 C14 H14A 109.0 . .
C10 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
C2 C7 C6 119.65(16) . .
C2 C7 H7 120.2 . .
C6 C7 H7 120.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C22 O6 C23 110.89(12) . .
C22 O7 C25 112.51(13) . .
C28 O8 H8A 109.5 . .
C16 O5 C15 118.06(16) . .
O5 C15 H15A 109.5 . .
O5 C15 H15B 109.5 . .
O5 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C23 C24 C25 106.06(14) . .
C23 C24 C28 110.48(13) . .
C23 C24 C26 108.29(13) . .
C28 C24 C25 108.48(13) . .
C28 C24 C26 112.10(14) . .
C26 C24 C25 111.27(13) . .
O6 C23 C24 111.86(13) . .
O6 C23 H23A 109.2 . .
O6 C23 H23B 109.2 . .
C24 C23 H23A 109.2 . .
C24 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
O6 C22 H22 109.5 . .
O6 C22 C19 107.58(13) . .
O7 C22 O6 110.88(13) . .
O7 C22 H22 109.5 . .
O7 C22 C19 109.94(15) . .
C19 C22 H22 109.5 . .
C20 C19 C22 121.60(16) . .
C18 C19 C22 120.50(17) . .
C18 C19 C20 117.82(18) . .
O7 C25 C24 111.38(13) . .
O7 C25 H25A 109.4 . .
O7 C25 H25B 109.4 . .
C24 C25 H25A 109.4 . .
C24 C25 H25B 109.4 . .
H25A C25 H25B 108.0 . .
O8 C28 C24 113.29(13) . .
O8 C28 H28A 108.9 . .
O8 C28 H28B 108.9 . .
C24 C28 H28A 108.9 . .
C24 C28 H28B 108.9 . .
H28A C28 H28B 107.7 . .
O5 C16 C21 115.63(18) . .
O5 C16 C17 125.10(17) . .
C21 C16 C17 119.26(18) . .
C24 C26 H26A 108.0 . .
C24 C26 H26B 108.0 . .
H26A C26 H26B 107.3 . .
C27 C26 C24 117.00(15) . .
C27 C26 H26A 108.0 . .
C27 C26 H26B 108.0 . .
C19 C20 H20 119.5 . .
C21 C20 C19 121.05(18) . .
C21 C20 H20 119.5 . .
C19 C18 H18 119.1 . .
C19 C18 C17 121.81(18) . .
C17 C18 H18 119.1 . .
C16 C21 H21 119.9 . .
C20 C21 C16 120.28(19) . .
C20 C21 H21 119.9 . .
C16 C17 H17 120.1 . .
C18 C17 C16 119.71(17) . .
C18 C17 H17 120.1 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C8 1.4020(19) .
O2 C9 1.4289(18) .
O3 C8 1.4165(19) .
O3 C11 1.4334(18) .
O4 H4 0.8202 .
O4 C14 1.4320(19) .
O1 C2 1.3689(18) .
O1 C1 1.427(2) .
C5 C8 1.498(2) .
C5 C4 1.386(2) .
C5 C6 1.376(2) .
C8 H8 0.9800 .
C10 C9 1.530(2) .
C10 C12 1.533(2) .
C10 C11 1.528(2) .
C10 C14 1.520(2) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C3 H3 0.9300 .
C3 C2 1.382(2) .
C3 C4 1.375(2) .
C2 C7 1.377(2) .
C4 H4A 0.9300 .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C12 C13 1.516(2) .
C6 H6 0.9300 .
C6 C7 1.379(2) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C7 H7 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
O6 C23 1.4255(19) .
O6 C22 1.417(2) .
O7 C22 1.408(2) .
O7 C25 1.430(2) .
O8 H8A 0.8199 .
O8 C28 1.418(2) .
O5 C15 1.420(3) .
O5 C16 1.366(2) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C24 C23 1.523(2) .
C24 C25 1.527(2) .
C24 C28 1.524(2) .
C24 C26 1.527(2) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C22 H22 0.9800 .
C22 C19 1.490(2) .
C19 C20 1.391(3) .
C19 C18 1.373(2) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C16 C21 1.381(3) .
C16 C17 1.382(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C26 C27 1.512(3) .
C20 H20 0.9300 .
C20 C21 1.375(3) .
C18 H18 0.9300 .
C18 C17 1.380(3) .
C21 H21 0.9300 .
C17 H17 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
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
O1 C2 C7 C6 178.30(15) . . . .
C5 C6 C7 C2 -0.1(3) . . . .
C8 O2 C9 C10 -58.69(17) . . . .
C8 O3 C11 C10 58.19(16) . . . .
C8 C5 C4 C3 177.99(15) . . . .
C8 C5 C6 C7 -177.40(16) . . . .
C9 O2 C8 O3 63.56(16) . . . .
C9 O2 C8 C5 -175.73(12) . . . .
C9 C10 C12 C13 -64.22(18) . . . .
C9 C10 C11 O3 -51.69(17) . . . .
C9 C10 C14 O4 -171.91(13) . . . .
C3 C2 C7 C6 -1.0(3) . . . .
C2 C3 C4 C5 -1.2(3) . . . .
C4 C5 C8 O2 1.1(2) . . . .
C4 C5 C8 O3 123.23(17) . . . .
C4 C5 C6 C7 0.6(3) . . . .
C4 C3 C2 O1 -177.70(15) . . . .
C4 C3 C2 C7 1.7(3) . . . .
C12 C10 C9 O2 -67.80(17) . . . .
C12 C10 C11 O3 69.07(16) . . . .
C12 C10 C14 O4 65.33(17) . . . .
C6 C5 C8 O2 178.99(14) . . . .
C6 C5 C8 O3 -58.89(19) . . . .
C6 C5 C4 C3 0.1(2) . . . .
C11 O3 C8 O2 -63.37(16) . . . .
C11 O3 C8 C5 174.60(12) . . . .
C11 C10 C9 O2 51.84(17) . . . .
C11 C10 C12 C13 177.79(14) . . . .
C11 C10 C14 O4 -56.26(17) . . . .
C14 C10 C9 O2 169.01(13) . . . .
C14 C10 C12 C13 56.45(18) . . . .
C14 C10 C11 O3 -167.88(12) . . . .
C1 O1 C2 C3 -174.63(16) . . . .
C1 O1 C2 C7 6.1(2) . . . .
O6 C22 C19 C20 -91.5(2) . . . .
O6 C22 C19 C18 85.22(19) . . . .
O7 C22 C19 C20 29.4(2) . . . .
O7 C22 C19 C18 -153.94(16) . . . .
O5 C16 C21 C20 178.00(17) . . . .
O5 C16 C17 C18 -178.55(17) . . . .
C15 O5 C16 C21 177.32(19) . . . .
C15 O5 C16 C17 -2.4(3) . . . .
C23 O6 C22 O7 60.03(17) . . . .
C23 O6 C22 C19 -179.72(13) . . . .
C23 C24 C25 O7 -52.50(17) . . . .
C23 C24 C28 O8 -57.40(18) . . . .
C23 C24 C26 C27 -169.75(17) . . . .
C22 O6 C23 C24 -59.41(17) . . . .
C22 O7 C25 C24 57.09(18) . . . .
C22 C19 C20 C21 178.75(17) . . . .
C22 C19 C18 C17 -179.34(17) . . . .
C19 C20 C21 C16 0.4(3) . . . .
C19 C18 C17 C16 0.7(3) . . . .
C25 O7 C22 O6 -59.40(18) . . . .
C25 O7 C22 C19 -178.24(12) . . . .
C25 C24 C23 O6 54.32(17) . . . .
C25 C24 C28 O8 -173.26(13) . . . .
C25 C24 C26 C27 -53.6(2) . . . .
C28 C24 C23 O6 -63.04(18) . . . .
C28 C24 C25 O7 66.19(17) . . . .
C28 C24 C26 C27 68.1(2) . . . .
C26 C24 C23 O6 173.84(13) . . . .
C26 C24 C25 O7 -170.05(13) . . . .
C26 C24 C28 O8 63.48(17) . . . .
C20 C19 C18 C17 -2.5(3) . . . .
C18 C19 C20 C21 2.0(3) . . . .
C21 C16 C17 C18 1.7(3) . . . .
C17 C16 C21 C20 -2.3(3) . . . .
