#------------------------------------------------------------------------------
#$Date: 2017-10-25 01:44:14 +0300 (Wed, 25 Oct 2017) $
#$Revision: 202279 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/66/4126633.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_4126633
loop_
_publ_author_name
'Jie, Kecheng'
'Zhou, Yujuan'
'Li, Errui'
'Li, Zhengtao'
'Zhao, Run'
'Huang, Feihe'
_publ_section_title
;
 Reversible Iodine Capture by Non-Porous Pillar[6]arene Crystals.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b09850
_journal_year                    2017
_chemical_formula_moiety         'I2, C66 H84 O12'
_chemical_formula_sum            'C66 H84 I2 O12'
_chemical_formula_weight         1323.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-05-09
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_cell_angle_alpha                106.470(2)
_cell_angle_beta                 103.657(2)
_cell_angle_gamma                110.715(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4135(5)
_cell_length_b                   13.1885(6)
_cell_length_c                   13.7554(7)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    173
_cell_measurement_theta_max      66.63
_cell_measurement_theta_min      3.92
_cell_volume                     1570.83(14)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16006
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        66.625
_diffrn_reflns_theta_max         66.625
_diffrn_reflns_theta_min         3.614
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.342
_exptl_absorpt_correction_T_max  0.3182
_exptl_absorpt_correction_T_min  0.1841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0995 before and 0.0396 after correction. The Ratio of minimum to maximum transmission is 0.5786. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_refine_diff_density_max         0.970
_refine_diff_density_min         -1.198
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+2.1442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5164
_reflns_number_total             5496
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja7b09850_si_002.cif
_cod_data_source_block           170503zd_pt_red_0m
_cod_original_cell_volume        1570.83(13)
_cod_database_code               4126633
_shelx_shelxl_version_number     2014/7
_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
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C9(H9A,H9B), C12(H12A,H12B), C17(H17A,H17B), C20(H20A,H20B),
 C23(H23A,H23B), C28(H28A,H28B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C14(H14), C19(H19), C25(H25), C30(H30)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C24(H24A,H24B,
 H24C), C29(H29A,H29B,H29C), C33(H33A,H33B,H33C)
;
_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
I1 I 0.50018(2) 0.39440(2) 0.48405(2) 0.05491(9) Uani 1 1 d .
O1 O 0.9897(2) 0.64454(15) 0.81443(15) 0.0320(4) Uani 1 1 d .
O2 O 0.9639(2) 0.24037(16) 0.87164(15) 0.0346(4) Uani 1 1 d .
O3 O 0.8750(2) 0.24331(18) 0.56681(16) 0.0386(5) Uani 1 1 d .
O4 O 0.26820(18) 0.06705(16) 0.38566(14) 0.0309(4) Uani 1 1 d .
O5 O 0.5855(2) 0.01571(16) 0.16662(15) 0.0336(4) Uani 1 1 d .
O6 O 0.5899(2) 0.41884(16) 0.11784(16) 0.0333(4) Uani 1 1 d .
C1 C 0.9805(3) 0.5413(2) 0.8242(2) 0.0257(5) Uani 1 1 d .
C2 C 1.1038(3) 0.5526(2) 0.90233(19) 0.0254(5) Uani 1 1 d .
C3 C 1.0984(3) 0.4521(2) 0.9187(2) 0.0267(5) Uani 1 1 d .
H3 H 1.1807 0.4585 0.9726 0.032 Uiso 1 1 calc R
C4 C 0.9754(3) 0.3424(2) 0.8580(2) 0.0268(5) Uani 1 1 d .
C5 C 1.0824(3) 0.2486(3) 0.9553(2) 0.0347(6) Uani 1 1 d .
H5A H 1.1002 0.3067 1.0270 0.042 Uiso 1 1 calc R
H5B H 1.1744 0.2746 0.9401 0.042 Uiso 1 1 calc R
C6 C 1.0384(4) 0.1274(3) 0.9564(3) 0.0478(8) Uani 1 1 d .
H6A H 1.0178 0.0702 0.8842 0.072 Uiso 1 1 calc GR
H6B H 0.9495 0.1039 0.9741 0.072 Uiso 1 1 calc GR
H6C H 1.1194 0.1291 1.0115 0.072 Uiso 1 1 calc GR
C7 C 0.8542(3) 0.3305(2) 0.7769(2) 0.0271(5) Uani 1 1 d .
C8 C 0.8574(3) 0.4309(2) 0.7625(2) 0.0282(5) Uani 1 1 d .
H8 H 0.7744 0.4246 0.7095 0.034 Uiso 1 1 calc R
C9 C 0.7241(3) 0.2085(2) 0.7076(2) 0.0315(6) Uani 1 1 d .
H9A H 0.7601 0.1483 0.7069 0.038 Uiso 1 1 calc R
H9B H 0.6509 0.1966 0.7431 0.038 Uiso 1 1 calc R
C10 C 0.6460(3) 0.1864(2) 0.5906(2) 0.0268(5) Uani 1 1 d .
C11 C 0.7240(3) 0.2048(2) 0.5220(2) 0.0288(5) Uani 1 1 d .
C12 C 0.9644(4) 0.3208(5) 0.5306(3) 0.0804(15) Uani 1 1 d .
H12A H 0.9333 0.3833 0.5297 0.096 Uiso 1 1 calc R
H12B H 0.9541 0.2764 0.4556 0.096 Uiso 1 1 calc R
C13 C 1.1228(4) 0.3755(5) 0.6078(4) 0.0820(15) Uani 1 1 d .
H13A H 1.1859 0.4333 0.5866 0.123 Uiso 1 1 calc GR
H13B H 1.1548 0.3135 0.6046 0.123 Uiso 1 1 calc GR
H13C H 1.1310 0.4155 0.6825 0.123 Uiso 1 1 calc GR
C14 C 0.6509(3) 0.1806(2) 0.4139(2) 0.0286(5) Uani 1 1 d .
H14 H 0.7067 0.1952 0.3695 0.034 Uiso 1 1 calc R
C15 C 0.4977(3) 0.1355(2) 0.3688(2) 0.0249(5) Uani 1 1 d .
C16 C 0.4188(3) 0.1152(2) 0.4367(2) 0.0248(5) Uani 1 1 d .
C17 C 0.1779(3) 0.0392(3) 0.4462(2) 0.0368(6) Uani 1 1 d .
H17A H 0.1936 0.1124 0.5038 0.044 Uiso 1 1 calc R
H17B H 0.2013 -0.0114 0.4812 0.044 Uiso 1 1 calc R
C18 C 0.0199(3) -0.0260(3) 0.3646(3) 0.0495(8) Uani 1 1 d .
H18A H 0.0069 -0.0973 0.3075 0.074 Uiso 1 1 calc GR
H18B H -0.0017 0.0257 0.3314 0.074 Uiso 1 1 calc GR
H18C H -0.0478 -0.0486 0.4020 0.074 Uiso 1 1 calc GR
C19 C 0.4926(3) 0.1419(2) 0.5460(2) 0.0269(5) Uani 1 1 d .
H19 H 0.4372 0.1296 0.5911 0.032 Uiso 1 1 calc R
C20 C 0.4121(3) 0.1032(2) 0.2500(2) 0.0277(5) Uani 1 1 d .
H20A H 0.3672 0.0162 0.2099 0.033 Uiso 1 1 calc R
H20B H 0.3303 0.1255 0.2460 0.033 Uiso 1 1 calc R
C21 C 0.5032(3) 0.1612(2) 0.19293(19) 0.0253(5) Uani 1 1 d .
C22 C 0.5894(3) 0.1152(2) 0.1513(2) 0.0249(5) Uani 1 1 d .
C23 C 0.6732(3) -0.0356(2) 0.1286(2) 0.0314(6) Uani 1 1 d .
H23A H 0.7786 0.0237 0.1606 0.038 Uiso 1 1 calc R
H23B H 0.6393 -0.0656 0.0479 0.038 Uiso 1 1 calc R
C24 C 0.6535(3) -0.1356(3) 0.1647(3) 0.0424(7) Uani 1 1 d .
H24A H 0.5487 -0.1935 0.1322 0.064 Uiso 1 1 calc GR
H24B H 0.6866 -0.1045 0.2446 0.064 Uiso 1 1 calc GR
H24C H 0.7123 -0.1741 0.1409 0.064 Uiso 1 1 calc GR
C25 C 0.6727(3) 0.1697(2) 0.09871(19) 0.0251(5) Uani 1 1 d .
H25 H 0.7297 0.1364 0.0695 0.030 Uiso 1 1 calc R
C26 C 0.6741(3) 0.2720(2) 0.08822(19) 0.0244(5) Uani 1 1 d .
C27 C 0.5878(3) 0.3187(2) 0.1308(2) 0.0258(5) Uani 1 1 d .
C28 C 0.5151(3) 0.4739(3) 0.1716(2) 0.0369(6) Uani 1 1 d .
H28A H 0.5485 0.4872 0.2497 0.044 Uiso 1 1 calc R
H28B H 0.4068 0.4224 0.1372 0.044 Uiso 1 1 calc R
C29 C 0.5507(4) 0.5903(3) 0.1610(3) 0.0519(8) Uani 1 1 d .
H29A H 0.5150 0.5760 0.0835 0.078 Uiso 1 1 calc GR
H29B H 0.6581 0.6401 0.1942 0.078 Uiso 1 1 calc GR
H29C H 0.5022 0.6305 0.1985 0.078 Uiso 1 1 calc GR
C30 C 0.5035(3) 0.2623(2) 0.1814(2) 0.0265(5) Uani 1 1 d .
H30 H 0.4442 0.2940 0.2089 0.032 Uiso 1 1 calc R
C31 C 1.2375(3) 0.6721(2) 0.9721(2) 0.0267(5) Uani 1 1 d .
H31A H 1.3047 0.6628 1.0295 0.032 Uiso 1 1 calc R
H31B H 1.2035 0.7275 1.0093 0.032 Uiso 1 1 calc R
C32 C 0.8760(3) 0.6371(3) 0.7277(3) 0.0410(7) Uani 1 1 d .
H32A H 0.7806 0.6081 0.7378 0.049 Uiso 1 1 calc R
H32B H 0.8644 0.5815 0.6568 0.049 Uiso 1 1 calc R
C33 C 0.9205(4) 0.7593(3) 0.7295(3) 0.0490(8) Uani 1 1 d .
H33A H 0.8444 0.7572 0.6702 0.074 Uiso 1 1 calc GR
H33B H 1.0151 0.7871 0.7195 0.074 Uiso 1 1 calc GR
H33C H 0.9311 0.8134 0.7998 0.074 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 0.0180 0.0090 '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'
I I -0.3260 6.8360 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0490 0.0320 '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
C1 O1 C32 118.5(2) . .
C4 O2 C5 118.2(2) . .
C11 O3 C12 116.9(2) . .
C16 O4 C17 118.8(2) . .
C22 O5 C23 119.01(19) . .
C27 O6 C28 117.0(2) . .
O1 C1 C2 115.7(2) . .
O1 C1 C8 123.9(2) . .
C8 C1 C2 120.3(2) . .
C1 C2 C31 121.3(2) . .
C3 C2 C1 118.2(2) . .
C3 C2 C31 120.4(2) . .
C2 C3 H3 119.3 . .
C4 C3 C2 121.4(2) . .
C4 C3 H3 119.3 . .
O2 C4 C3 123.7(2) . .
O2 C4 C7 116.0(2) . .
C3 C4 C7 120.2(2) . .
O2 C5 H5A 110.3 . .
O2 C5 H5B 110.3 . .
O2 C5 C6 107.3(2) . .
H5A C5 H5B 108.5 . .
C6 C5 H5A 110.3 . .
C6 C5 H5B 110.3 . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6B 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 C9 119.3(2) . .
C8 C7 C4 118.5(2) . .
C8 C7 C9 122.2(2) . .
C1 C8 H8 119.4 . .
C7 C8 C1 121.2(2) . .
C7 C8 H8 119.4 . .
C7 C9 H9A 108.4 . .
C7 C9 H9B 108.4 . .
H9A C9 H9B 107.4 . .
C10 C9 C7 115.6(2) . .
C10 C9 H9A 108.4 . .
C10 C9 H9B 108.4 . .
C11 C10 C9 121.3(2) . .
C19 C10 C9 120.9(2) . .
C19 C10 C11 117.7(2) . .
O3 C11 C10 116.5(2) . .
O3 C11 C14 122.5(2) . .
C14 C11 C10 120.9(2) . .
O3 C12 H12A 110.0 . .
O3 C12 H12B 110.0 . .
O3 C12 C13 108.3(3) . .
H12A C12 H12B 108.4 . .
C13 C12 H12A 110.0 . .
C13 C12 H12B 110.0 . .
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 . .
C11 C14 H14 119.2 . .
C11 C14 C15 121.6(2) . .
C15 C14 H14 119.2 . .
C14 C15 C16 117.7(2) . .
C14 C15 C20 123.6(2) . .
C16 C15 C20 118.7(2) . .
O4 C16 C15 114.4(2) . .
O4 C16 C19 124.9(2) . .
C19 C16 C15 120.8(2) . .
O4 C17 H17A 110.6 . .
O4 C17 H17B 110.6 . .
O4 C17 C18 105.9(2) . .
H17A C17 H17B 108.7 . .
C18 C17 H17A 110.6 . .
C18 C17 H17B 110.6 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C10 C19 H19 119.4 . .
C16 C19 C10 121.3(2) . .
C16 C19 H19 119.4 . .
C15 C20 H20A 108.6 . .
C15 C20 H20B 108.6 . .
H20A C20 H20B 107.6 . .
C21 C20 C15 114.7(2) . .
C21 C20 H20A 108.6 . .
C21 C20 H20B 108.6 . .
C22 C21 C20 121.0(2) . .
C30 C21 C20 120.6(2) . .
C30 C21 C22 118.3(2) . .
O5 C22 C21 115.4(2) . .
O5 C22 C25 124.3(2) . .
C21 C22 C25 120.3(2) . .
O5 C23 H23A 110.5 . .
O5 C23 H23B 110.5 . .
O5 C23 C24 106.0(2) . .
H23A C23 H23B 108.7 . .
C24 C23 H23A 110.5 . .
C24 C23 H23B 110.5 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25 119.4 . .
C26 C25 C22 121.3(2) . .
C26 C25 H25 119.4 . .
C25 C26 C27 118.4(2) . .
C25 C26 C31 120.3(2) . 2_766
C27 C26 C31 121.3(2) . 2_766
O6 C27 C26 117.0(2) . .
O6 C27 C30 123.2(2) . .
C30 C27 C26 119.7(2) . .
O6 C28 H28A 110.1 . .
O6 C28 H28B 110.1 . .
O6 C28 C29 108.0(2) . .
H28A C28 H28B 108.4 . .
C29 C28 H28A 110.1 . .
C29 C28 H28B 110.1 . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C21 C30 C27 122.0(2) . .
C21 C30 H30 119.0 . .
C27 C30 H30 119.0 . .
C2 C31 C26 115.8(2) . 2_766
C2 C31 H31A 108.3 . .
C2 C31 H31B 108.3 . .
C26 C31 H31A 108.3 2_766 .
C26 C31 H31B 108.3 2_766 .
H31A C31 H31B 107.4 . .
O1 C32 H32A 110.2 . .
O1 C32 H32B 110.2 . .
O1 C32 C33 107.4(2) . .
H32A C32 H32B 108.5 . .
C33 C32 H32A 110.2 . .
C33 C32 H32B 110.2 . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33B 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 I1 2.6955(4) 2_666
O1 C1 1.378(3) .
O1 C32 1.420(3) .
O2 C4 1.379(3) .
O2 C5 1.422(3) .
O3 C11 1.383(3) .
O3 C12 1.411(4) .
O4 C16 1.371(3) .
O4 C17 1.418(3) .
O5 C22 1.375(3) .
O5 C23 1.423(3) .
O6 C27 1.376(3) .
O6 C28 1.432(3) .
C1 C2 1.396(4) .
C1 C8 1.396(4) .
C2 C3 1.391(4) .
C2 C31 1.517(3) .
C3 H3 0.9500 .
C3 C4 1.389(4) .
C4 C7 1.399(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.505(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 C8 1.384(4) .
C7 C9 1.520(3) .
C8 H8 0.9500 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.511(4) .
C10 C11 1.401(4) .
C10 C19 1.394(4) .
C11 C14 1.384(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C12 C13 1.505(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14 0.9500 .
C14 C15 1.391(4) .
C15 C16 1.403(3) .
C15 C20 1.515(3) .
C16 C19 1.392(4) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.512(4) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19 0.9500 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C20 C21 1.509(3) .
C21 C22 1.390(3) .
C21 C30 1.387(4) .
C22 C25 1.394(4) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C23 C24 1.503(4) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25 0.9500 .
C25 C26 1.393(4) .
C26 C27 1.401(4) .
C26 C31 1.519(3) 2_766
C27 C30 1.389(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C28 C29 1.504(4) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30 0.9500 .
C31 C26 1.519(3) 2_766
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C32 C33 1.503(4) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
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 177.6(2) . .
O1 C1 C2 C31 0.7(3) . .
O1 C1 C8 C7 -179.3(2) . .
O2 C4 C7 C8 177.6(2) . .
O2 C4 C7 C9 -2.6(3) . .
O3 C11 C14 C15 176.2(2) . .
O4 C16 C19 C10 177.4(2) . .
O5 C22 C25 C26 -178.5(2) . .
O6 C27 C30 C21 179.8(2) . .
C1 O1 C32 C33 -174.6(2) . .
C1 C2 C3 C4 1.2(4) . .
C1 C2 C31 C26 -67.1(3) . 2_766
C2 C1 C8 C7 0.1(4) . .
C2 C3 C4 O2 -179.4(2) . .
C2 C3 C4 C7 1.2(4) . .
C3 C2 C31 C26 116.2(3) . 2_766
C3 C4 C7 C8 -2.9(4) . .
C3 C4 C7 C9 176.9(2) . .
C4 O2 C5 C6 177.0(2) . .
C4 C7 C8 C1 2.3(4) . .
C4 C7 C9 C10 -146.5(2) . .
C5 O2 C4 C3 2.4(4) . .
C5 O2 C4 C7 -178.2(2) . .
C7 C9 C10 C11 53.6(3) . .
C7 C9 C10 C19 -129.3(3) . .
C8 C1 C2 C3 -1.8(4) . .
C8 C1 C2 C31 -178.7(2) . .
C8 C7 C9 C10 33.2(4) . .
C9 C7 C8 C1 -177.5(2) . .
C9 C10 C11 O3 0.4(4) . .
C9 C10 C11 C14 177.9(2) . .
C9 C10 C19 C16 -176.5(2) . .
C10 C11 C14 C15 -1.1(4) . .
C11 O3 C12 C13 165.9(3) . .
C11 C10 C19 C16 0.8(4) . .
C11 C14 C15 C16 0.1(4) . .
C11 C14 C15 C20 -177.6(2) . .
C12 O3 C11 C10 -146.2(3) . .
C12 O3 C11 C14 36.3(4) . .
C14 C15 C16 O4 -177.9(2) . .
C14 C15 C16 C19 1.3(4) . .
C14 C15 C20 C21 -20.5(4) . .
C15 C16 C19 C10 -1.8(4) . .
C15 C20 C21 C22 81.6(3) . .
C15 C20 C21 C30 -98.0(3) . .
C16 O4 C17 C18 -172.8(2) . .
C16 C15 C20 C21 161.9(2) . .
C17 O4 C16 C15 177.8(2) . .
C17 O4 C16 C19 -1.4(4) . .
C19 C10 C11 O3 -176.8(2) . .
C19 C10 C11 C14 0.6(4) . .
C20 C15 C16 O4 -0.1(3) . .
C20 C15 C16 C19 179.1(2) . .
C20 C21 C22 O5 -0.4(3) . .
C20 C21 C22 C25 179.9(2) . .
C20 C21 C30 C27 179.0(2) . .
C21 C22 C25 C26 1.1(4) . .
C22 O5 C23 C24 175.9(2) . .
C22 C21 C30 C27 -0.6(4) . .
C22 C25 C26 C27 -0.8(4) . .
C22 C25 C26 C31 -178.3(2) . 2_766
C23 O5 C22 C21 -178.6(2) . .
C23 O5 C22 C25 1.0(4) . .
C25 C26 C27 O6 -179.1(2) . .
C25 C26 C27 C30 -0.3(3) . .
C26 C27 C30 C21 1.0(4) . .
C27 O6 C28 C29 171.5(2) . .
C28 O6 C27 C26 -173.3(2) . .
C28 O6 C27 C30 7.8(3) . .
C30 C21 C22 O5 179.2(2) . .
C30 C21 C22 C25 -0.4(4) . .
C31 C2 C3 C4 178.1(2) . .
C31 C26 C27 O6 -1.6(3) 2_766 .
C31 C26 C27 C30 177.2(2) 2_766 .
C32 O1 C1 C2 172.4(2) . .
C32 O1 C1 C8 -8.2(4) . .
