#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:42:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180092 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/38/7053857.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_7053857
loop_
_publ_author_name
'Tan, Li-Li'
'Zhang, Yumo'
'Li, Bao'
'Wang, Kai'
'Zhang, Sean Xiao-An'
'Tao, Yanchun'
'Yang, Ying-Wei'
_publ_section_title
;
 Selective recognition of “solvent” molecules in solution
 and the solid state by 1,4-dimethoxypillar[5]arene driven by attractive
 forces
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              845
_journal_paper_doi               10.1039/c3nj01498c
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety         'C45 H50 O10, C4 H8 O2'
_chemical_formula_sum            'C49 H58 O12'
_chemical_formula_weight         838.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.030(2)
_cell_length_b                   15.030(2)
_cell_length_c                   40.076(8)
_cell_measurement_reflns_used    21944
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      3.05
_cell_volume                     9053(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            42013
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9541
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3584
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.035
_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     290
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1173
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0929P)²+3.2084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1788
_refine_ls_wR_factor_ref         0.2071
_reflns_number_gt                2798
_reflns_number_total             5178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj01498c.txt
_cod_data_source_block           tll-d
_cod_original_cell_volume        9053(3)
_cod_original_sg_symbol_H-M      I4(1)/a
_cod_database_code               7053857
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
C1 C 1.08954(17) 0.72768(15) 0.01429(5) 0.0592(6) Uani 1 1 d . . .
C2 C 1.02486(17) 0.66193(15) 0.01366(5) 0.0609(6) Uani 1 1 d . . .
H2 H 1.0421 0.6025 0.0131 0.073 Uiso 1 1 calc R . .
C3 C 0.93495(17) 0.68287(14) 0.01386(5) 0.0582(6) Uani 1 1 d . . .
C4 C 0.86596(18) 0.60946(16) 0.01466(6) 0.0665(6) Uani 1 1 d . . .
H4A H 0.8902 0.5565 0.0042 0.080 Uiso 1 1 calc R . .
H4B H 0.8141 0.6278 0.0020 0.080 Uiso 1 1 calc R . .
C5 C 0.83834(16) 0.58778(14) 0.05009(6) 0.0591(6) Uani 1 1 d . . .
C6 C 0.88118(16) 0.52311(16) 0.06902(6) 0.0637(6) Uani 1 1 d . . .
C7 C 0.85611(16) 0.50745(16) 0.10200(6) 0.0655(6) Uani 1 1 d . . .
H7 H 0.8842 0.4625 0.1140 0.079 Uiso 1 1 calc R . .
C8 C 0.79023(16) 0.55738(16) 0.11736(6) 0.0633(6) Uani 1 1 d . . .
C9 C 0.74804(17) 0.62248(16) 0.09850(7) 0.0693(7) Uani 1 1 d . . .
C10 C 0.77123(16) 0.63593(16) 0.06534(7) 0.0673(7) Uani 1 1 d . . .
H10 H 0.7407 0.6786 0.0530 0.081 Uiso 1 1 calc R . .
C11 C 0.76689(18) 0.54175(19) 0.15370(7) 0.0762(7) Uani 1 1 d . . .
H11A H 0.7053 0.5585 0.1573 0.091 Uiso 1 1 calc R . .
H11B H 0.7724 0.4788 0.1586 0.091 Uiso 1 1 calc R . .
C12 C 0.82539(17) 0.59355(17) 0.17759(6) 0.0675(6) Uani 1 1 d . . .
C13 C 0.90700(18) 0.56064(17) 0.18793(6) 0.0690(7) Uani 1 1 d . . .
C14 C 0.96131(18) 0.60998(19) 0.20858(6) 0.0715(7) Uani 1 1 d . . .
H14 H 1.0155 0.5862 0.2153 0.086 Uiso 1 1 calc R . .
C15 C 0.93717(17) 0.69473(18) 0.21969(6) 0.0672(6) Uani 1 1 d . . .
C16 C 0.85439(18) 0.72720(18) 0.20990(7) 0.0735(7) Uani 1 1 d . . .
C17 C 0.79974(18) 0.67691(19) 0.18940(7) 0.0745(7) Uani 1 1 d . . .
H17 H 0.7444 0.6994 0.1833 0.089 Uiso 1 1 calc R . .
C18 C 1.0000 0.7500 0.24059(9) 0.0743(10) Uani 1 2 d S . .
H18A H 1.0344 0.7108 0.2548 0.089 Uiso 0.50 1 calc PR . .
H18B H 0.9656 0.7892 0.2548 0.089 Uiso 0.50 1 calc PR . .
C19 C 1.2075(2) 0.62041(18) 0.01637(8) 0.0854(8) Uani 1 1 d U . .
H19A H 1.1826 0.5928 0.0358 0.128 Uiso 1 1 calc R . .
H19B H 1.2712 0.6179 0.0175 0.128 Uiso 1 1 calc R . .
H19C H 1.1874 0.5895 -0.0032 0.128 Uiso 1 1 calc R . .
C20 C 1.0083(2) 0.4271(2) 0.07176(7) 0.0859(8) Uani 1 1 d . . .
H20A H 1.0365 0.4652 0.0878 0.129 Uiso 1 1 calc R . .
H20B H 1.0525 0.4021 0.0572 0.129 Uiso 1 1 calc R . .
H20C H 0.9776 0.3800 0.0832 0.129 Uiso 1 1 calc R . .
C21 C 0.6453(3) 0.7429(3) 0.09646(12) 0.150(2) Uani 1 1 d . . .
H21A H 0.6917 0.7804 0.0879 0.225 Uiso 1 1 calc R . .
H21B H 0.6075 0.7768 0.1110 0.225 Uiso 1 1 calc R . .
H21C H 0.6108 0.7199 0.0782 0.225 Uiso 1 1 calc R . .
C22 C 1.0159(3) 0.4462(2) 0.17957(9) 0.1128(12) Uani 1 1 d . . .
H22A H 1.0565 0.4919 0.1727 0.169 Uiso 1 1 calc R . .
H22B H 1.0243 0.3944 0.1659 0.169 Uiso 1 1 calc R . .
H22C H 1.0268 0.4311 0.2025 0.169 Uiso 1 1 calc R . .
C23 C 0.7484(3) 0.8465(3) 0.21323(11) 0.1323(16) Uani 1 1 d . . .
H23A H 0.7477 0.8598 0.1898 0.198 Uiso 1 1 calc R . .
H23B H 0.7383 0.9000 0.2257 0.198 Uiso 1 1 calc R . .
H23C H 0.7026 0.8041 0.2182 0.198 Uiso 1 1 calc R . .
C24 C 0.8540(9) 0.8614(9) 0.1403(3) 0.198(5) Uani 0.50 1 d P A 1
H24A H 0.8463 0.9245 0.1379 0.297 Uiso 0.50 1 calc PR A 1
H24B H 0.8752 0.8486 0.1624 0.297 Uiso 0.50 1 calc PR A 1
H24C H 0.7981 0.8320 0.1368 0.297 Uiso 0.50 1 calc PR A 1
C25 C 0.9157(4) 0.8313(3) 0.11696(11) 0.1217(14) Uani 0.50 1 d P A 1
O6 O 0.9127(10) 0.8649(9) 0.0939(3) 0.314(9) Uani 0.50 1 d P A 1
O7 O 0.9666(3) 0.7644(4) 0.11752(16) 0.209(2) Uani 0.50 1 d P . 1
C25' C 0.9157(4) 0.8313(3) 0.11696(11) 0.1217(14) Uani 0.50 1 d P B 2
H25A H 0.9425 0.8792 0.1292 0.183 Uiso 0.50 1 calc PR B 2
H25B H 0.8597 0.8161 0.1270 0.183 Uiso 0.50 1 calc PR B 2
H25C H 0.9061 0.8494 0.0943 0.183 Uiso 0.50 1 calc PR B 2
C26 C 0.9666(3) 0.7644(4) 0.11752(16) 0.209(2) Uani 0.50 1 d P . 2
H26A H 0.9428 0.7348 0.1371 0.251 Uiso 0.50 1 calc PR . 2
H26B H 0.9414 0.7314 0.0990 0.251 Uiso 0.50 1 calc PR . 2
O1 O 1.17987(12) 0.71003(11) 0.01483(4) 0.0740(5) Uani 1 1 d U . .
O2 O 0.94753(15) 0.47638(14) 0.05297(4) 0.0912(6) Uani 1 1 d U . .
O3 O 0.68324(14) 0.67182(14) 0.11436(6) 0.1001(7) Uani 1 1 d . . .
O4 O 0.92840(15) 0.47677(13) 0.17608(5) 0.0949(6) Uani 1 1 d . . .
O5 O 0.83239(14) 0.81031(14) 0.22199(6) 0.0990(7) Uani 1 1 d . . .
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
O1 C1 C2 123.5(2) . .
O1 C1 C3 116.4(2) . 6_664
C2 C1 C3 120.1(2) . 6_664
C1 C2 C3 121.4(2) . .
C1 C2 H2 119.3 . .
C3 C2 H2 119.3 . .
C2 C3 C1 118.4(2) . 6_664
C2 C3 C4 120.1(2) . .
C1 C3 C4 121.4(2) 6_664 .
C3 C4 C5 111.36(18) . .
C3 C4 H4A 109.4 . .
C5 C4 H4A 109.4 . .
C3 C4 H4B 109.4 . .
C5 C4 H4B 109.4 . .
H4A C4 H4B 108.0 . .
C10 C5 C6 117.5(2) . .
C10 C5 C4 120.1(2) . .
C6 C5 C4 122.3(2) . .
O2 C6 C5 115.9(2) . .
O2 C6 C7 123.5(2) . .
C5 C6 C7 120.6(2) . .
C8 C7 C6 121.5(2) . .
C8 C7 H7 119.3 . .
C6 C7 H7 119.3 . .
C7 C8 C9 117.8(2) . .
C7 C8 C11 120.5(2) . .
C9 C8 C11 121.7(2) . .
O3 C9 C10 122.7(2) . .
O3 C9 C8 116.8(2) . .
C10 C9 C8 120.6(2) . .
C5 C10 C9 122.0(2) . .
C5 C10 H10 119.0 . .
C9 C10 H10 119.0 . .
C12 C11 C8 113.1(2) . .
C12 C11 H11A 109.0 . .
C8 C11 H11A 109.0 . .
C12 C11 H11B 109.0 . .
C8 C11 H11B 109.0 . .
H11A C11 H11B 107.8 . .
C13 C12 C17 117.7(3) . .
C13 C12 C11 121.3(2) . .
C17 C12 C11 121.1(2) . .
C14 C13 O4 123.9(2) . .
C14 C13 C12 120.8(2) . .
O4 C13 C12 115.3(3) . .
C13 C14 C15 121.9(2) . .
C13 C14 H14 119.1 . .
C15 C14 H14 119.1 . .
C16 C15 C14 117.5(3) . .
C16 C15 C18 121.4(2) . .
C14 C15 C18 121.0(2) . .
O5 C16 C17 124.0(2) . .
O5 C16 C15 115.6(2) . .
C17 C16 C15 120.3(2) . .
C16 C17 C12 121.8(2) . .
C16 C17 H17 119.1 . .
C12 C17 H17 119.1 . .
C15 C18 C15 112.7(3) . 6_664
C15 C18 H18A 109.1 . .
C15 C18 H18A 109.1 6_664 .
C15 C18 H18B 109.1 . .
C15 C18 H18B 109.1 6_664 .
H18A C18 H18B 107.8 . .
O1 C19 H19A 109.5 . .
O1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O2 C20 H20A 109.5 . .
O2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O3 C21 H21A 109.5 . .
O3 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O3 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
O4 C22 H22A 109.5 . .
O4 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O4 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C25 C24 H24A 109.5 . .
C25 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C25 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
O6 C25 O7 114.9(8) . .
O6 C25 C24 114.0(9) . .
O7 C25 C24 130.5(7) . .
O7 O7 C25 150.5(9) 6_664 .
C1 O1 C19 118.2(2) . .
C6 O2 C20 119.5(2) . .
C9 O3 C21 117.3(2) . .
C13 O4 C22 118.9(3) . .
C16 O5 C23 118.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.384(3) .
C1 C2 1.386(3) .
C1 C3 1.394(3) 6_664
C2 C3 1.388(3) .
C2 H2 0.9300 .
C3 C1 1.394(3) 6_664
C3 C4 1.515(3) .
C4 C5 1.515(3) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C10 1.384(3) .
C5 C6 1.391(3) .
C6 O2 1.379(3) .
C6 C7 1.395(3) .
C7 C8 1.387(3) .
C7 H7 0.9300 .
C8 C9 1.389(4) .
C8 C11 1.517(3) .
C9 O3 1.379(3) .
C9 C10 1.388(3) .
C10 H10 0.9300 .
C11 C12 1.515(4) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.386(4) .
C12 C17 1.394(4) .
C13 C14 1.379(4) .
C13 O4 1.385(3) .
C14 C15 1.397(3) .
C14 H14 0.9300 .
C15 C16 1.393(4) .
C15 C18 1.511(3) .
C16 O5 1.380(3) .
C16 C17 1.386(4) .
C17 H17 0.9300 .
C18 C15 1.511(3) 6_664
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O1 1.411(3) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O2 1.397(3) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O3 1.408(4) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 O4 1.400(4) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 O5 1.418(4) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 C25 1.393(11) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 O6 1.056(9) .
C25 O7 1.264(6) .
O7 O7 1.094(8) 6_664
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_4
O1 C1 C2 C3 178.6(2) . .
C3 C1 C2 C3 -2.5(3) 6_664 .
C1 C2 C3 C1 0.8(3) . 6_664
C1 C2 C3 C4 -177.4(2) . .
C2 C3 C4 C5 92.9(3) . .
C1 C3 C4 C5 -85.2(3) 6_664 .
C3 C4 C5 C10 86.1(3) . .
C3 C4 C5 C6 -90.7(3) . .
C10 C5 C6 O2 179.9(2) . .
C4 C5 C6 O2 -3.3(3) . .
C10 C5 C6 C7 0.7(3) . .
C4 C5 C6 C7 177.5(2) . .
O2 C6 C7 C8 178.6(2) . .
C5 C6 C7 C8 -2.2(4) . .
C6 C7 C8 C9 1.6(3) . .
C6 C7 C8 C11 -177.4(2) . .
C7 C8 C9 O3 -179.5(2) . .
C11 C8 C9 O3 -0.5(4) . .
C7 C8 C9 C10 0.5(4) . .
C11 C8 C9 C10 179.4(2) . .
C6 C5 C10 C9 1.5(3) . .
C4 C5 C10 C9 -175.4(2) . .
O3 C9 C10 C5 177.9(2) . .
C8 C9 C10 C5 -2.1(4) . .
C7 C8 C11 C12 86.0(3) . .
C9 C8 C11 C12 -92.9(3) . .
C8 C11 C12 C13 -85.2(3) . .
C8 C11 C12 C17 93.5(3) . .
C17 C12 C13 C14 -1.4(4) . .
C11 C12 C13 C14 177.3(2) . .
C17 C12 C13 O4 178.6(2) . .
C11 C12 C13 O4 -2.7(3) . .
O4 C13 C14 C15 179.5(2) . .
C12 C13 C14 C15 -0.5(4) . .
C13 C14 C15 C16 1.8(4) . .
C13 C14 C15 C18 -176.3(2) . .
C14 C15 C16 O5 178.7(2) . .
C18 C15 C16 O5 -3.3(4) . .
C14 C15 C16 C17 -1.2(4) . .
C18 C15 C16 C17 176.9(3) . .
O5 C16 C17 C12 179.4(3) . .
C15 C16 C17 C12 -0.8(4) . .
C13 C12 C17 C16 2.0(4) . .
C11 C12 C17 C16 -176.7(2) . .
C16 C15 C18 C15 -90.6(2) . 6_664
C14 C15 C18 C15 87.3(2) . 6_664
O6 C25 O7 O7 71.8(15) . 6_664
C24 C25 O7 O7 -117.7(10) . 6_664
C2 C1 O1 C19 -3.0(3) . .
C3 C1 O1 C19 178.0(2) 6_664 .
C5 C6 O2 C20 164.0(2) . .
C7 C6 O2 C20 -16.8(4) . .
C10 C9 O3 C21 -5.2(4) . .
C8 C9 O3 C21 174.7(3) . .
C14 C13 O4 C22 -12.8(4) . .
C12 C13 O4 C22 167.2(3) . .
C17 C16 O5 C23 0.6(5) . .
C15 C16 O5 C23 -179.2(3) . .
