#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:17:06 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/82/7158245.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_7158245
loop_
_publ_author_name
'Hoshi, Keita'
'Yasuda, Masashi'
'Nakamura, Takumi'
'Yoshida, Yasushi'
'Ueta, Shoko'
'Minagawa, Keiji'
'Kawamura, Yasuhiko'
'Imada, Yasushi'
'Yagishita, Fumitoshi'
_publ_section_title
;
 Unexpected formation of poly-functionalized fulvenes by the reaction of a
 tetraaryl[5]cumulene with iodine.
;
_journal_issue                   35
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              7594
_journal_page_last               7597
_journal_paper_doi               10.1039/d1ob01270c
_journal_volume                  19
_journal_year                    2021
_chemical_formula_moiety         'C34 H28 I2 O4'
_chemical_formula_sum            'C34 H28 I2 O4'
_chemical_formula_weight         754.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2021-06-10 deposited with the CCDC.	2021-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 103.830(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4916(3)
_cell_length_b                   14.1803(3)
_cell_length_c                   18.3463(5)
_cell_measurement_reflns_used    31495
_cell_measurement_temperature    93
_cell_measurement_theta_max      68.36
_cell_measurement_theta_min      3.12
_cell_volume                     3155.55(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1702
_diffrn_reflns_av_unetI/netI     0.1029
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34209
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         3.888
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.930
_exptl_absorpt_correction_T_max  0.620
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1480.00
_exptl_crystal_size_max          0.153
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.35
_refine_diff_density_min         -1.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     439
_refine_ls_number_reflns         5690
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0978P)²+5.3489P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4413
_reflns_number_total             5690
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1ob01270c2.cif
_cod_data_source_block           yasuda20200115
_cod_depositor_comments
'Adding full bibliography for 7158245--7158249.cif.'
_cod_original_cell_volume        3155.55(17)
_cod_database_code               7158245
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+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_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
I1 I 0.55897(5) 0.68728(4) 0.78330(4) 0.0591(2) Uani 1 1 d . . . . .
I2 I 0.36066(5) 0.49242(4) 0.77906(3) 0.0544(2) Uani 1 1 d . . . . .
O1 O 0.3232(7) 0.0533(4) 0.6317(5) 0.083(2) Uani 1 1 d . . . . .
O2 O 0.7643(6) 0.2511(4) 0.4284(3) 0.0611(17) Uani 1 1 d . . . . .
O3 O 1.0989(5) 0.4617(5) 0.6048(4) 0.0650(18) Uani 1 1 d . . . . .
O4 O 0.5873(10) 0.9903(6) 0.6090(6) 0.056(3) Uani 0.652(18) 1 d . U P A 1
C1 C 0.5427(6) 0.5718(5) 0.7102(5) 0.0426(19) Uani 1 1 d . . . . .
C2 C 0.4807(8) 0.4960(5) 0.7170(5) 0.045(2) Uani 1 1 d . . . . .
C3 C 0.5080(6) 0.4189(5) 0.6713(4) 0.0381(18) Uani 1 1 d . . . . .
C4 C 0.5905(6) 0.4496(5) 0.6412(4) 0.0352(16) Uani 1 1 d . . . . .
C5 C 0.6179(6) 0.5479(5) 0.6641(5) 0.0383(17) Uani 1 1 d . . . . .
C6 C 0.4533(7) 0.3261(5) 0.6584(5) 0.046(2) Uani 1 1 d . . . . .
C7 C 0.4426(8) 0.2694(6) 0.7207(5) 0.053(2) Uani 1 1 d . . . . .
H7 H 0.466562 0.293498 0.770259 0.064 Uiso 1 1 calc R U . . .
C8 C 0.3972(10) 0.1790(6) 0.7095(6) 0.067(3) Uani 1 1 d . . . . .
H8 H 0.389637 0.141818 0.751057 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3639(9) 0.1445(6) 0.6379(7) 0.063(3) Uani 1 1 d . . . . .
C10 C 0.3656(9) 0.2001(6) 0.5748(6) 0.058(3) Uani 1 1 d . . . . .
H10 H 0.336468 0.177412 0.525286 0.070 Uiso 1 1 calc R U . . .
C11 C 0.4119(7) 0.2901(5) 0.5879(5) 0.048(2) Uani 1 1 d . . . . .
H11 H 0.414913 0.328273 0.545871 0.058 Uiso 1 1 calc R U . . .
C12 C 0.2988(12) 0.0106(7) 0.5614(9) 0.099(5) Uani 1 1 d . . . . .
H12A H 0.246135 0.049683 0.525869 0.148 Uiso 1 1 calc R U . . .
H12B H 0.266483 -0.051750 0.564977 0.148 Uiso 1 1 calc R U . . .
H12C H 0.366554 0.003614 0.543841 0.148 Uiso 1 1 calc R U . . .
C13 C 0.6365(6) 0.4008(5) 0.5832(4) 0.0354(17) Uani 1 1 d . . . . .
C14 C 0.6793(8) 0.3079(5) 0.5984(5) 0.047(2) Uani 1 1 d . . . . .
H14 H 0.678075 0.277457 0.644353 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7228(8) 0.2628(6) 0.5449(5) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.754121 0.201863 0.555631 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7218(7) 0.3039(6) 0.4766(5) 0.046(2) Uani 1 1 d . . . . .
C17 C 0.6810(6) 0.3954(6) 0.4624(5) 0.0442(19) Uani 1 1 d . . . . .
H17 H 0.683293 0.426293 0.416902 0.053 Uiso 1 1 calc R U . . .
C18 C 0.6373(6) 0.4402(6) 0.5152(5) 0.0409(18) Uani 1 1 d . . . . .
H18 H 0.606273 0.501226 0.503918 0.049 Uiso 1 1 calc R U . . .
C19 C 0.7607(9) 0.2905(7) 0.3575(5) 0.058(2) Uani 1 1 d . . . . .
H19A H 0.789042 0.244716 0.326716 0.087 Uiso 1 1 calc R U . . .
H19B H 0.806206 0.347591 0.363533 0.087 Uiso 1 1 calc R U . . .
H19C H 0.684388 0.306636 0.332729 0.087 Uiso 1 1 calc R U . . .
C20 C 0.6978(6) 0.6039(5) 0.6469(4) 0.0368(17) Uani 1 1 d . . . . .
C21 C 0.8016(6) 0.5659(5) 0.6350(4) 0.0381(17) Uani 1 1 d . . . . .
C22 C 0.8506(7) 0.4878(5) 0.6765(5) 0.046(2) Uani 1 1 d . . . . .
H22 H 0.815257 0.459210 0.711340 0.056 Uiso 1 1 calc R U . . .
C23 C 0.9494(7) 0.4514(6) 0.6678(5) 0.046(2) Uani 1 1 d . . . . .
H23 H 0.980564 0.397926 0.696289 0.055 Uiso 1 1 calc R U . . .
C24 C 1.0034(7) 0.4920(6) 0.6181(5) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.9559(8) 0.5725(7) 0.5781(5) 0.056(2) Uani 1 1 d . . . . .
H25 H 0.992148 0.601960 0.544173 0.067 Uiso 1 1 calc R U . . .
C26 C 0.8600(7) 0.6087(6) 0.5872(5) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.831260 0.664229 0.560672 0.058 Uiso 1 1 calc R U . . .
C27 C 1.1377(8) 0.3707(7) 0.6339(7) 0.066(3) Uani 1 1 d . . . . .
H27A H 1.081479 0.323059 0.614116 0.099 Uiso 1 1 calc R U . . .
H27B H 1.152594 0.371735 0.688800 0.099 Uiso 1 1 calc R U . . .
H27C H 1.205665 0.355282 0.618596 0.099 Uiso 1 1 calc R U . . .
C28 C 0.6736(15) 0.7063(14) 0.6435(11) 0.030(3) Uani 0.652(18) 1 d . U P A 1
C29 C 0.7527(14) 0.7772(10) 0.6696(10) 0.038(3) Uani 0.652(18) 1 d . U P A 1
H29 H 0.825108 0.759042 0.695224 0.045 Uiso 0.652(18) 1 calc R U P A 1
C30 C 0.7287(15) 0.8721(10) 0.6592(9) 0.042(3) Uani 0.652(18) 1 d . U P A 1
H30 H 0.783640 0.918236 0.677445 0.050 Uiso 0.652(18) 1 calc R U P A 1
C31 C 0.6236(16) 0.8987(11) 0.6220(9) 0.046(3) Uani 0.652(18) 1 d . U P A 1
C32 C 0.5461(14) 0.8311(10) 0.5943(10) 0.047(3) Uani 0.652(18) 1 d . U P A 1
H32 H 0.473927 0.850286 0.568989 0.056 Uiso 0.652(18) 1 calc R U P A 1
C33 C 0.5701(18) 0.7344(12) 0.6021(14) 0.043(3) Uani 0.652(18) 1 d . U P A 1
H33 H 0.516665 0.688830 0.579510 0.051 Uiso 0.652(18) 1 calc R U P A 1
C34 C 0.6672(14) 1.0619(11) 0.6330(9) 0.062(4) Uani 0.652(18) 1 d . U P A 1
H34A H 0.720882 1.060441 0.601882 0.092 Uiso 0.652(18) 1 calc R U P A 1
H34B H 0.705085 1.051046 0.685608 0.092 Uiso 0.652(18) 1 calc R U P A 1
H34C H 0.630731 1.123525 0.628185 0.092 Uiso 0.652(18) 1 calc R U P A 1
O4A O 0.6787(18) 1.0014(13) 0.6407(13) 0.056(5) Uani 0.348(18) 1 d . U P A 2
C28A C 0.697(3) 0.710(3) 0.636(3) 0.044(6) Uani 0.348(18) 1 d . U P A 2
C29A C 0.589(4) 0.753(2) 0.611(3) 0.046(5) Uani 0.348(18) 1 d . U P A 2
H29A H 0.523864 0.717142 0.594860 0.055 Uiso 0.348(18) 1 calc R U P A 2
C30A C 0.677(3) 0.899(2) 0.640(2) 0.050(5) Uani 0.348(18) 1 d . U P A 2
C31A C 0.775(3) 0.857(2) 0.666(2) 0.050(5) Uani 0.348(18) 1 d . U P A 2
H31A H 0.839038 0.894950 0.683575 0.060 Uiso 0.348(18) 1 calc R U P A 2
C32A C 0.588(3) 0.850(2) 0.6118(19) 0.048(5) Uani 0.348(18) 1 d . U P A 2
H32A H 0.520258 0.882037 0.591528 0.058 Uiso 0.348(18) 1 calc R U P A 2
C33A C 0.785(3) 0.760(2) 0.668(2) 0.045(5) Uani 0.348(18) 1 d . U P A 2
H33A H 0.852718 0.730201 0.691814 0.054 Uiso 0.348(18) 1 calc R U P A 2
C34A C 0.571(3) 1.050(2) 0.6231(18) 0.063(7) Uani 0.348(18) 1 d . U P A 2
H34D H 0.538093 1.044986 0.569186 0.094 Uiso 0.348(18) 1 calc R U P A 2
H34E H 0.581968 1.116377 0.637340 0.094 Uiso 0.348(18) 1 calc R U P A 2
H34F H 0.522693 1.020237 0.651174 0.094 Uiso 0.348(18) 1 calc R U P A 2
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
I I -0.3257 6.8362
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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
C9 O1 C12 118.6(9) . . ?
C16 O2 C19 116.8(7) . . ?
C24 O3 C27 117.1(7) . . ?
C31 O4 C34 116.2(13) . . ?
C2 C1 C5 109.6(7) . . ?
C2 C1 I1 122.3(6) . . ?
C5 C1 I1 125.5(5) . . ?
C1 C2 C3 108.9(8) . . ?
C1 C2 I2 124.9(6) . . ?
C3 C2 I2 126.1(6) . . ?
C4 C3 C2 107.3(7) . . ?
C4 C3 C6 126.2(7) . . ?
C2 C3 C6 126.4(7) . . ?
C3 C4 C5 109.6(6) . . ?
C3 C4 C13 127.0(7) . . ?
C5 C4 C13 122.6(6) . . ?
C20 C5 C1 127.6(7) . . ?
C20 C5 C4 127.9(7) . . ?
C1 C5 C4 104.5(6) . . ?
C11 C6 C7 117.3(8) . . ?
C11 C6 C3 122.5(8) . . ?
C7 C6 C3 120.1(8) . . ?
C8 C7 C6 120.7(9) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.2(9) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 O1 115.7(9) . . ?
C8 C9 C10 122.0(8) . . ?
O1 C9 C10 122.3(10) . . ?
C11 C10 C9 117.2(9) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C6 C11 C10 123.3(9) . . ?
C6 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 118.2(7) . . ?
C18 C13 C4 123.2(7) . . ?
C14 C13 C4 118.6(7) . . ?
C15 C14 C13 118.7(8) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C16 C15 C14 121.9(7) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
O2 C16 C15 116.0(7) . . ?
O2 C16 C17 125.0(8) . . ?
C15 C16 C17 119.0(7) . . ?
C18 C17 C16 119.2(8) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
C13 C18 C17 122.9(7) . . ?
C13 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C20 C21 122.7(7) . . ?
C5 C20 C28 115.1(8) . . ?
C21 C20 C28 122.2(8) . . ?
C5 C20 C28A 128.7(15) . . ?
C21 C20 C28A 108.6(15) . . ?
C22 C21 C26 117.2(8) . . ?
C22 C21 C20 119.8(7) . . ?
C26 C21 C20 122.9(7) . . ?
C23 C22 C21 121.3(8) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.7(8) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
O3 C24 C23 125.5(8) . . ?
O3 C24 C25 116.6(8) . . ?
C23 C24 C25 118.0(8) . . ?
C26 C25 C24 121.3(8) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C21 121.4(8) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
O3 C27 H27A 109.5 . . ?
O3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 117.7(16) . . ?
C33 C28 C20 117.2(16) . . ?
C29 C28 C20 124.4(15) . . ?
C30 C29 C28 122.4(15) . . ?
C30 C29 H29 118.8 . . ?
C28 C29 H29 118.8 . . ?
C31 C30 C29 119.0(13) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C32 C31 O4 114.9(15) . . ?
C32 C31 C30 119.8(14) . . ?
O4 C31 C30 125.4(16) . . ?
C31 C32 C33 122.0(15) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C32 118.9(15) . . ?
C28 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
O4 C34 H34A 109.5 . . ?
O4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30A O4A C34A 117(2) . . ?
C33A C28A C29A 121(4) . . ?
C33A C28A C20 120(4) . . ?
C29A C28A C20 116(3) . . ?
C32A C29A C28A 116(3) . . ?
C32A C29A H29A 122.1 . . ?
C28A C29A H29A 122.0 . . ?
C32A C30A C31A 121(3) . . ?
C32A C30A O4A 123(3) . . ?
C31A C30A O4A 116(3) . . ?
C30A C31A C33A 121(3) . . ?
C30A C31A H31A 119.3 . . ?
C33A C31A H31A 119.3 . . ?
C30A C32A C29A 122(3) . . ?
C30A C32A H32A 119.2 . . ?
C29A C32A H32A 119.2 . . ?
C28A C33A C31A 118(3) . . ?
C28A C33A H33A 121.2 . . ?
C31A C33A H33A 121.2 . . ?
O4A C34A H34D 109.5 . . ?
O4A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
O4A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
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
I1 C1 2.095(8) . ?
I2 C2 2.089(9) . ?
O1 C9 1.385(10) . ?
O1 C12 1.391(15) . ?
O2 C16 1.359(9) . ?
O2 C19 1.408(11) . ?
O3 C24 1.343(10) . ?
O3 C27 1.435(11) . ?
O4 C31 1.379(18) . ?
O4 C34 1.417(19) . ?
C1 C2 1.349(11) . ?
C1 C5 1.446(11) . ?
C2 C3 1.466(10) . ?
C3 C4 1.352(10) . ?
C3 C6 1.476(10) . ?
C4 C5 1.473(10) . ?
C4 C13 1.495(10) . ?
C5 C20 1.371(10) . ?
C6 C11 1.371(12) . ?
C6 C7 1.429(12) . ?
C7 C8 1.397(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(15) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(14) . ?
C10 C11 1.399(11) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.369(11) . ?
C13 C14 1.424(10) . ?
C14 C15 1.386(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(11) . ?
C17 C18 1.375(11) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.468(10) . ?
C20 C28 1.48(2) . ?
C20 C28A 1.52(5) . ?
C21 C22 1.399(11) . ?
C21 C26 1.405(11) . ?
C22 C23 1.381(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.408(12) . ?
C25 C26 1.350(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.39(3) . ?
C28 C29 1.41(2) . ?
C29 C30 1.38(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.38(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.37(2) . ?
C32 C33 1.40(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
O4A C30A 1.45(3) . ?
O4A C34A 1.47(4) . ?
C28A C33A 1.32(5) . ?
C28A C29A 1.46(5) . ?
C29A C32A 1.37(4) . ?
C29A H29A 0.9500 . ?
C30A C32A 1.32(4) . ?
C30A C31A 1.34(4) . ?
C31A C33A 1.39(4) . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34A H34D 0.9800 . ?
C34A H34E 0.9800 . ?
C34A H34F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -3.5(10) . . . . ?
I1 C1 C2 C3 -165.7(5) . . . . ?
C5 C1 C2 I2 179.2(6) . . . . ?
I1 C1 C2 I2 16.9(11) . . . . ?
C1 C2 C3 C4 3.3(10) . . . . ?
I2 C2 C3 C4 -179.4(6) . . . . ?
C1 C2 C3 C6 -175.1(8) . . . . ?
I2 C2 C3 C6 2.2(12) . . . . ?
C2 C3 C4 C5 -1.7(9) . . . . ?
C6 C3 C4 C5 176.6(8) . . . . ?
C2 C3 C4 C13 -171.8(7) . . . . ?
C6 C3 C4 C13 6.6(13) . . . . ?
C2 C1 C5 C20 -176.6(8) . . . . ?
I1 C1 C5 C20 -15.0(12) . . . . ?
C2 C1 C5 C4 2.4(9) . . . . ?
I1 C1 C5 C4 163.9(6) . . . . ?
C3 C4 C5 C20 178.7(8) . . . . ?
C13 C4 C5 C20 -10.7(12) . . . . ?
C3 C4 C5 C1 -0.3(9) . . . . ?
C13 C4 C5 C1 170.3(7) . . . . ?
C4 C3 C6 C11 -50.8(12) . . . . ?
C2 C3 C6 C11 127.3(9) . . . . ?
C4 C3 C6 C7 128.7(9) . . . . ?
C2 C3 C6 C7 -53.2(12) . . . . ?
C11 C6 C7 C8 3.5(13) . . . . ?
C3 C6 C7 C8 -176.0(8) . . . . ?
C6 C7 C8 C9 0.6(15) . . . . ?
C7 C8 C9 O1 177.9(9) . . . . ?
C7 C8 C9 C10 -5.2(16) . . . . ?
C12 O1 C9 C8 -173.3(11) . . . . ?
C12 O1 C9 C10 9.8(15) . . . . ?
C8 C9 C10 C11 5.4(15) . . . . ?
O1 C9 C10 C11 -177.9(9) . . . . ?
C7 C6 C11 C10 -3.3(13) . . . . ?
C3 C6 C11 C10 176.2(8) . . . . ?
C9 C10 C11 C6 -1.0(14) . . . . ?
C3 C4 C13 C18 121.1(9) . . . . ?
C5 C4 C13 C18 -47.8(11) . . . . ?
C3 C4 C13 C14 -57.3(11) . . . . ?
C5 C4 C13 C14 133.8(8) . . . . ?
C18 C13 C14 C15 2.0(12) . . . . ?
C4 C13 C14 C15 -179.5(8) . . . . ?
C13 C14 C15 C16 -2.5(14) . . . . ?
C19 O2 C16 C15 177.9(9) . . . . ?
C19 O2 C16 C17 -3.7(13) . . . . ?
C14 C15 C16 O2 -178.2(9) . . . . ?
C14 C15 C16 C17 3.3(14) . . . . ?
O2 C16 C17 C18 178.2(8) . . . . ?
C15 C16 C17 C18 -3.5(13) . . . . ?
C14 C13 C18 C17 -2.4(12) . . . . ?
C4 C13 C18 C17 179.2(7) . . . . ?
C16 C17 C18 C13 3.2(13) . . . . ?
C1 C5 C20 C21 147.7(8) . . . . ?
C4 C5 C20 C21 -31.0(13) . . . . ?
C1 C5 C20 C28 -30.4(14) . . . . ?
C4 C5 C20 C28 150.9(11) . . . . ?
C1 C5 C20 C28A -33(3) . . . . ?
C4 C5 C20 C28A 148(3) . . . . ?
C5 C20 C21 C22 -34.2(11) . . . . ?
C28 C20 C21 C22 143.7(12) . . . . ?
C28A C20 C21 C22 147(2) . . . . ?
C5 C20 C21 C26 150.7(8) . . . . ?
C28 C20 C21 C26 -31.4(15) . . . . ?
C28A C20 C21 C26 -28(2) . . . . ?
C26 C21 C22 C23 -3.3(12) . . . . ?
C20 C21 C22 C23 -178.7(7) . . . . ?
C21 C22 C23 C24 0.6(13) . . . . ?
C27 O3 C24 C23 11.9(13) . . . . ?
C27 O3 C24 C25 -168.8(8) . . . . ?
C22 C23 C24 O3 -179.2(8) . . . . ?
C22 C23 C24 C25 1.5(13) . . . . ?
O3 C24 C25 C26 179.9(9) . . . . ?
C23 C24 C25 C26 -0.8(14) . . . . ?
C24 C25 C26 C21 -2.0(14) . . . . ?
C22 C21 C26 C25 4.0(12) . . . . ?
C20 C21 C26 C25 179.2(8) . . . . ?
C5 C20 C28 C33 -48(2) . . . . ?
C21 C20 C28 C33 133.6(15) . . . . ?
C5 C20 C28 C29 141.5(13) . . . . ?
C21 C20 C28 C29 -37(2) . . . . ?
C33 C28 C29 C30 4(2) . . . . ?
C20 C28 C29 C30 174.0(14) . . . . ?
C28 C29 C30 C31 0(2) . . . . ?
C34 O4 C31 C32 -176.4(14) . . . . ?
C34 O4 C31 C30 3(2) . . . . ?
C29 C30 C31 C32 -2(2) . . . . ?
C29 C30 C31 O4 178.6(14) . . . . ?
O4 C31 C32 C33 179.3(17) . . . . ?
C30 C31 C32 C33 0(3) . . . . ?
C29 C28 C33 C32 -6(3) . . . . ?
C20 C28 C33 C32 -176.7(16) . . . . ?
C31 C32 C33 C28 4(3) . . . . ?
C5 C20 C28A C33A 134(3) . . . . ?
C21 C20 C28A C33A -47(4) . . . . ?
C5 C20 C28A C29A -27(5) . . . . ?
C21 C20 C28A C29A 153(3) . . . . ?
C33A C28A C29A C32A 10(7) . . . . ?
C20 C28A C29A C32A 170(3) . . . . ?
C34A O4A C30A C32A 13(4) . . . . ?
C34A O4A C30A C31A -171(3) . . . . ?
C32A C30A C31A C33A -4(5) . . . . ?
O4A C30A C31A C33A -179(3) . . . . ?
C31A C30A C32A C29A 3(6) . . . . ?
O4A C30A C32A C29A 179(3) . . . . ?
C28A C29A C32A C30A -6(6) . . . . ?
C29A C28A C33A C31A -11(6) . . . . ?
C20 C28A C33A C31A -170(3) . . . . ?
C30A C31A C33A C28A 8(5) . . . . ?
