#------------------------------------------------------------------------------
#$Date: 2023-11-06 09:27:38 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287343 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/73/7247315.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_7247315
loop_
_publ_author_name
'Dutta, Dipjyoti'
'Gogoi, Anamika'
'Dutta, Rupjyoti'
'Harmalkar, Sarvesh S.'
'Lama, Prem'
'Dey, Sandeep Kumar'
_publ_section_title
;
 C--H hydrogen bond and halogen bond directed self-assembly of ethereal
 podands and C--X⋯F−/HF2− halogen bonding in solution
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              5650
_journal_page_last               5659
_journal_paper_doi               10.1039/D3CE00599B
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C30 H27 I3 O3'
_chemical_formula_weight         816.21
_chemical_name_systematic        1,3,5-tris(4-iodo-phenoxymethyl)mesitylene
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2023-06-09 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                106.195(10)
_cell_angle_beta                 93.337(10)
_cell_angle_gamma                93.160(9)
_cell_formula_units_Z            2
_cell_length_a                   9.645(3)
_cell_length_b                   12.616(4)
_cell_length_c                   14.168(5)
_cell_measurement_reflns_used    8917
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.50
_cell_volume                     1648.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-III photon detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11722
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.121
_exptl_absorpt_coefficient_mu    2.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       rod
_exptl_crystal_F_000             780
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetone dmf'
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.5417
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5791
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0693P)²+7.3666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3938
_reflns_number_total             5791
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce00599b2.cif
_cod_data_source_block           POD_I
_cod_depositor_comments
'Adding full bibliography for 7247314--7247317.cif.'
_cod_database_code               7247315
_shelx_shelxl_version_number     2019/2
_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.
;
_shelx_estimated_absorpt_t_min   0.451
_shelx_estimated_absorpt_t_max   0.598
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
O1 O 0.7810(7) 0.3713(5) 0.3748(5) 0.0763(19) Uani 1 1 d . . . . .
O2 O 0.2483(6) 0.5998(6) 0.3076(5) 0.0741(18) Uani 1 1 d . . . . .
O3 O 0.6000(8) 0.8479(6) 0.6265(6) 0.094(2) Uani 1 1 d . . . . .
C1 C 0.4821(11) 0.4151(9) 0.2852(8) 0.083(3) Uani 1 1 d . . . . .
H1A H 0.524564 0.354773 0.301581 0.125 Uiso 1 1 calc R U . . .
H1B H 0.383465 0.407759 0.290505 0.125 Uiso 1 1 calc R U . . .
H1C H 0.499741 0.413890 0.218964 0.125 Uiso 1 1 calc R U . . .
C2 C 0.5411(8) 0.5204(7) 0.3536(7) 0.055(2) Uani 1 1 d . . . . .
C3 C 0.4926(8) 0.6192(8) 0.3422(7) 0.060(2) Uani 1 1 d . . . . .
C4 C 0.5440(9) 0.7211(7) 0.4076(7) 0.060(2) Uani 1 1 d . . . . .
C5 C 0.4844(12) 0.8297(8) 0.3996(9) 0.084(3) Uani 1 1 d . . . . .
H5A H 0.530939 0.891066 0.449609 0.126 Uiso 1 1 calc R U . . .
H5B H 0.498713 0.838858 0.335782 0.126 Uiso 1 1 calc R U . . .
H5C H 0.386505 0.826603 0.408524 0.126 Uiso 1 1 calc R U . . .
C6 C 0.6505(9) 0.7248(8) 0.4808(7) 0.066(2) Uani 1 1 d . . . . .
C7 C 0.7020(8) 0.6248(8) 0.4887(7) 0.059(2) Uani 1 1 d . . . . .
C8 C 0.8234(11) 0.6290(10) 0.5634(8) 0.088(3) Uani 1 1 d . . . . .
H8A H 0.850924 0.704663 0.598587 0.132 Uiso 1 1 calc R U . . .
H8B H 0.795450 0.589669 0.609108 0.132 Uiso 1 1 calc R U . . .
H8C H 0.900303 0.595247 0.529835 0.132 Uiso 1 1 calc R U . . .
C9 C 0.6446(9) 0.5247(7) 0.4294(7) 0.058(2) Uani 1 1 d . . . . .
C10 C 0.6873(9) 0.4186(8) 0.4468(8) 0.067(2) Uani 1 1 d . . . . .
H10A H 0.732594 0.433101 0.512543 0.081 Uiso 1 1 calc R U . . .
H10B H 0.605991 0.367783 0.441055 0.081 Uiso 1 1 calc R U . . .
C11 C 0.8079(9) 0.2638(8) 0.3679(8) 0.067(2) Uani 1 1 d . . . . .
C12 C 0.7919(12) 0.2143(9) 0.4426(9) 0.086(3) Uani 1 1 d . . . . .
H12 H 0.759183 0.254589 0.501499 0.104 Uiso 1 1 calc R U . . .
C13 C 0.8239(12) 0.1048(9) 0.4315(10) 0.093(3) Uani 1 1 d . . . . .
H13 H 0.814842 0.072806 0.482772 0.112 Uiso 1 1 calc R U . . .
C14 C 0.8677(11) 0.0471(9) 0.3454(11) 0.087(3) Uani 1 1 d . . . . .
C15 C 0.8893(12) 0.0946(10) 0.2708(10) 0.095(4) Uani 1 1 d . . . . .
H15 H 0.922154 0.053985 0.212194 0.114 Uiso 1 1 calc R U . . .
C16 C 0.8614(12) 0.2031(11) 0.2844(9) 0.093(3) Uani 1 1 d . . . . .
H16 H 0.879652 0.236372 0.235025 0.112 Uiso 1 1 calc R U . . .
C17 C 0.3757(8) 0.6154(9) 0.2638(7) 0.070(3) Uani 1 1 d . . . . .
H17A H 0.378405 0.684035 0.245523 0.084 Uiso 1 1 calc R U . . .
H17B H 0.384107 0.554685 0.205353 0.084 Uiso 1 1 calc R U . . .
C18 C 0.1257(8) 0.5971(8) 0.2515(7) 0.062(2) Uani 1 1 d . . . . .
C19 C 0.0046(9) 0.5810(9) 0.2957(8) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.009493 0.572057 0.358753 0.092 Uiso 1 1 calc R U . . .
C20 C -0.1224(11) 0.5784(10) 0.2457(10) 0.088(3) Uani 1 1 d . . . . .
H20 H -0.203400 0.567979 0.275567 0.105 Uiso 1 1 calc R U . . .
C21 C -0.1318(9) 0.5906(8) 0.1549(8) 0.068(3) Uani 1 1 d . . . . .
C22 C -0.0124(10) 0.6061(9) 0.1105(7) 0.079(3) Uani 1 1 d . . . . .
H22 H -0.018016 0.615559 0.047636 0.095 Uiso 1 1 calc R U . . .
C23 C 0.1156(9) 0.6074(8) 0.1595(7) 0.069(3) Uani 1 1 d . . . . .
H23 H 0.196198 0.615541 0.128393 0.083 Uiso 1 1 calc R U . . .
C24 C 0.6989(11) 0.8314(8) 0.5550(8) 0.077(3) Uani 1 1 d . . . . .
H24A H 0.790879 0.827011 0.584601 0.092 Uiso 1 1 calc R U . . .
H24B H 0.702327 0.891477 0.524721 0.092 Uiso 1 1 calc R U . . .
C25 C 0.6170(11) 0.9369(10) 0.7046(9) 0.085(3) Uani 1 1 d . . . . .
C26 C 0.7282(11) 1.0134(8) 0.7302(9) 0.083(3) Uani 1 1 d . . . . .
H26 H 0.801190 1.006851 0.689329 0.099 Uiso 1 1 calc R U . . .
C27 C 0.7349(15) 1.0966(10) 0.8115(11) 0.107(4) Uani 1 1 d . . . . .
H27 H 0.814610 1.144904 0.827224 0.128 Uiso 1 1 calc R U . . .
C28 C 0.6319(15) 1.1146(12) 0.8725(10) 0.109(4) Uani 1 1 d . . . . .
C29 C 0.5163(17) 1.0464(15) 0.8485(13) 0.141(6) Uani 1 1 d . . . . .
H29 H 0.442069 1.059485 0.888199 0.169 Uiso 1 1 calc R U . . .
C30 C 0.5058(14) 0.9565(13) 0.7653(12) 0.127(5) Uani 1 1 d . . . . .
H30 H 0.425193 0.909123 0.749707 0.152 Uiso 1 1 calc R U . . .
I1B I 0.9034(5) -0.1171(4) 0.3177(5) 0.187(3) Uani 0.650(19) 1 d . U P A 2
I1A I 0.9005(4) -0.1245(3) 0.3273(3) 0.071(2) Uani 0.350(19) 1 d . . P A 1
I2A I -0.3271(7) 0.5871(8) 0.0850(4) 0.111(3) Uani 0.350(19) 1 d . . P A 1
I2B I -0.3270(4) 0.5995(4) 0.0808(3) 0.1140(15) Uani 0.650(19) 1 d . U P A 2
I3B I 0.6516(7) 1.2378(5) 1.0078(4) 0.221(4) Uani 0.650(19) 1 d . U P A 2
I3A I 0.6433(4) 1.2477(3) 1.0023(2) 0.075(2) Uani 0.350(19) 1 d . . P A 1
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'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
C11 O1 C10 115.4(7) . . ?
C18 O2 C17 117.0(7) . . ?
C25 O3 C24 119.4(8) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C9 119.5(8) . . ?
C3 C2 C1 118.5(8) . . ?
C9 C2 C1 122.0(8) . . ?
C2 C3 C4 120.0(8) . . ?
C2 C3 C17 119.9(8) . . ?
C4 C3 C17 119.9(8) . . ?
C3 C4 C6 120.1(8) . . ?
C3 C4 C5 120.4(9) . . ?
C6 C4 C5 119.6(9) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 C7 119.0(8) . . ?
C4 C6 C24 120.5(9) . . ?
C7 C6 C24 120.2(9) . . ?
C9 C7 C6 120.9(8) . . ?
C9 C7 C8 120.0(9) . . ?
C6 C7 C8 119.2(9) . . ?
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 C2 120.3(8) . . ?
C7 C9 C10 120.5(9) . . ?
C2 C9 C10 119.2(8) . . ?
O1 C10 C9 108.3(7) . . ?
O1 C10 H10A 110.0 . . ?
C9 C10 H10A 110.0 . . ?
O1 C10 H10B 110.0 . . ?
C9 C10 H10B 110.0 . . ?
H10A C10 H10B 108.4 . . ?
C16 C11 O1 118.4(10) . . ?
C16 C11 C12 117.3(10) . . ?
O1 C11 C12 124.2(9) . . ?
C11 C12 C13 121.4(11) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C14 C13 C12 118.6(12) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 121.6(11) . . ?
C13 C14 I1B 121.7(10) . . ?
C15 C14 I1B 116.6(9) . . ?
C13 C14 I1A 117.4(10) . . ?
C15 C14 I1A 120.9(9) . . ?
C16 C15 C14 118.8(11) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C11 C16 C15 122.1(12) . . ?
C11 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
O2 C17 C3 105.9(7) . . ?
O2 C17 H17A 110.6 . . ?
C3 C17 H17A 110.6 . . ?
O2 C17 H17B 110.6 . . ?
C3 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C23 C18 O2 125.6(8) . . ?
C23 C18 C19 118.9(8) . . ?
O2 C18 C19 115.5(8) . . ?
C20 C19 C18 119.6(10) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 121.2(9) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.6(9) . . ?
C20 C21 I2A 118.8(8) . . ?
C22 C21 I2A 121.6(8) . . ?
C20 C21 I2B 121.7(8) . . ?
C22 C21 I2B 118.6(8) . . ?
C21 C22 C23 119.7(9) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C18 C23 C22 121.0(9) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
O3 C24 C6 105.3(7) . . ?
O3 C24 H24A 110.7 . . ?
C6 C24 H24A 110.7 . . ?
O3 C24 H24B 110.7 . . ?
C6 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O3 C25 C26 127.3(11) . . ?
O3 C25 C30 116.4(10) . . ?
C26 C25 C30 116.2(12) . . ?
C27 C26 C25 121.7(12) . . ?
C27 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
C26 C27 C28 123.0(12) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C29 C28 C27 118.3(13) . . ?
C29 C28 I3B 119.1(12) . . ?
C27 C28 I3B 122.5(10) . . ?
C29 C28 I3A 118.9(12) . . ?
C27 C28 I3A 122.8(10) . . ?
C28 C29 C30 120.8(14) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C29 C30 C25 119.8(13) . . ?
C29 C30 H30 120.1 . . ?
C25 C30 H30 120.1 . . ?
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 C11 1.371(11) . ?
O1 C10 1.429(10) . ?
O2 C18 1.379(11) . ?
O2 C17 1.436(10) . ?
O3 C25 1.333(13) . ?
O3 C24 1.413(12) . ?
C1 C2 1.471(13) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.402(12) . ?
C2 C9 1.411(12) . ?
C3 C4 1.403(12) . ?
C3 C17 1.525(12) . ?
C4 C6 1.406(13) . ?
C4 C5 1.545(12) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.411(13) . ?
C6 C24 1.488(13) . ?
C7 C9 1.373(12) . ?
C7 C8 1.521(13) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.501(12) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.365(14) . ?
C11 C12 1.384(14) . ?
C12 C13 1.400(15) . ?
C12 H12 0.9300 . ?
C13 C14 1.340(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.373(17) . ?
C14 I1B 2.051(11) . ?
C14 I1A 2.152(11) . ?
C15 C16 1.372(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C23 1.345(13) . ?
C18 C19 1.388(12) . ?
C19 C20 1.373(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.336(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(13) . ?
C21 I2A 2.069(10) . ?
C21 I2B 2.125(9) . ?
C22 C23 1.378(13) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.364(14) . ?
C25 C30 1.404(17) . ?
C26 C27 1.320(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.342(18) . ?
C27 H27 0.9300 . ?
C28 C29 1.337(19) . ?
C28 I3B 2.096(14) . ?
C28 I3A 2.108(13) . ?
C29 C30 1.383(19) . ?
C29 H29 0.9300 . ?
C30 H30 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
C9 C2 C3 C4 -1.8(12) . . . . ?
C1 C2 C3 C4 178.4(8) . . . . ?
C9 C2 C3 C17 -176.9(7) . . . . ?
C1 C2 C3 C17 3.3(12) . . . . ?
C2 C3 C4 C6 4.1(13) . . . . ?
C17 C3 C4 C6 179.1(8) . . . . ?
C2 C3 C4 C5 -176.1(8) . . . . ?
C17 C3 C4 C5 -1.0(13) . . . . ?
C3 C4 C6 C7 -1.5(13) . . . . ?
C5 C4 C6 C7 178.6(8) . . . . ?
C3 C4 C6 C24 -175.6(8) . . . . ?
C5 C4 C6 C24 4.5(13) . . . . ?
C4 C6 C7 C9 -3.4(13) . . . . ?
C24 C6 C7 C9 170.8(8) . . . . ?
C4 C6 C7 C8 176.2(9) . . . . ?
C24 C6 C7 C8 -9.7(13) . . . . ?
C6 C7 C9 C2 5.6(12) . . . . ?
C8 C7 C9 C2 -173.9(8) . . . . ?
C6 C7 C9 C10 -172.2(8) . . . . ?
C8 C7 C9 C10 8.3(12) . . . . ?
C3 C2 C9 C7 -3.0(12) . . . . ?
C1 C2 C9 C7 176.8(8) . . . . ?
C3 C2 C9 C10 174.8(7) . . . . ?
C1 C2 C9 C10 -5.4(12) . . . . ?
C11 O1 C10 C9 -167.5(8) . . . . ?
C7 C9 C10 O1 -102.8(10) . . . . ?
C2 C9 C10 O1 79.4(9) . . . . ?
C10 O1 C11 C16 161.2(9) . . . . ?
C10 O1 C11 C12 -22.7(13) . . . . ?
C16 C11 C12 C13 -2.6(16) . . . . ?
O1 C11 C12 C13 -178.7(10) . . . . ?
C11 C12 C13 C14 -1.5(18) . . . . ?
C12 C13 C14 C15 3.7(18) . . . . ?
C12 C13 C14 I1B -175.4(9) . . . . ?
C12 C13 C14 I1A -175.3(9) . . . . ?
C13 C14 C15 C16 -1.7(19) . . . . ?
I1B C14 C15 C16 177.4(9) . . . . ?
I1A C14 C15 C16 177.3(9) . . . . ?
O1 C11 C16 C15 -179.0(10) . . . . ?
C12 C11 C16 C15 4.7(17) . . . . ?
C14 C15 C16 C11 -2.7(18) . . . . ?
C18 O2 C17 C3 178.0(8) . . . . ?
C2 C3 C17 O2 83.6(10) . . . . ?
C4 C3 C17 O2 -91.5(10) . . . . ?
C17 O2 C18 C23 0.3(14) . . . . ?
C17 O2 C18 C19 179.5(9) . . . . ?
C23 C18 C19 C20 -1.5(16) . . . . ?
O2 C18 C19 C20 179.3(10) . . . . ?
C18 C19 C20 C21 0.3(18) . . . . ?
C19 C20 C21 C22 0.0(17) . . . . ?
C19 C20 C21 I2A -179.5(9) . . . . ?
C19 C20 C21 I2B -175.1(9) . . . . ?
C20 C21 C22 C23 0.8(16) . . . . ?
I2A C21 C22 C23 -179.7(8) . . . . ?
I2B C21 C22 C23 176.1(8) . . . . ?
O2 C18 C23 C22 -178.5(10) . . . . ?
C19 C18 C23 C22 2.3(15) . . . . ?
C21 C22 C23 C18 -2.0(16) . . . . ?
C25 O3 C24 C6 178.7(9) . . . . ?
C4 C6 C24 O3 80.5(11) . . . . ?
C7 C6 C24 O3 -93.6(10) . . . . ?
C24 O3 C25 C26 -6.0(18) . . . . ?
C24 O3 C25 C30 171.4(12) . . . . ?
O3 C25 C26 C27 -177.8(12) . . . . ?
C30 C25 C26 C27 4.8(19) . . . . ?
C25 C26 C27 C28 -3(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C26 C27 C28 I3B 174.1(11) . . . . ?
C26 C27 C28 I3A 180.0(10) . . . . ?
C27 C28 C29 C30 3(3) . . . . ?
I3B C28 C29 C30 -172.7(14) . . . . ?
I3A C28 C29 C30 -178.4(14) . . . . ?
C28 C29 C30 C25 -1(3) . . . . ?
O3 C25 C30 C29 179.1(15) . . . . ?
C26 C25 C30 C29 -3(2) . . . . ?
