#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/78/7107862.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_7107862
loop_
_publ_author_name
'Stephen J. Murray'
'Helge Muller-Bunz'
'Hasim Ibrahim'
_publ_section_title
;
 Congested C2-symmetric aryliodanes based on an anti-dimethanoanthracene
 backbone
;
_journal_name_full               Chem.Commun.
_journal_page_first              6268
_journal_paper_doi               10.1039/c2cc32280c
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C22 H22 I, C7 H7 O3 S, 2 (C H Cl3)'
_chemical_formula_sum            'C31 H31 Cl6 I O3 S'
_chemical_formula_weight         823.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.086(2)
_cell_angle_beta                 76.784(2)
_cell_angle_gamma                89.133(2)
_cell_formula_units_Z            2
_cell_length_a                   11.4318(9)
_cell_length_b                   11.7919(9)
_cell_length_c                   13.3530(10)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.13
_cell_volume                     1725.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13766
_diffrn_reflns_theta_full        24.86
_diffrn_reflns_theta_max         24.86
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    1.484
_exptl_absorpt_correction_T_max  0.7080
_exptl_absorpt_correction_T_min  0.5529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) for selected reflections was 0.047 before and 0.020 after
correction. The Ratio of minimum to maximum transmission is 0.780998.
The λ/2 correction factor is 0.0015
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.107
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0365
_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)+(0.0466P)²+2.1430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                5321
_reflns_number_total             5891
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2cc32280c.txt
_cod_data_source_block           has21
_cod_original_formula_sum        'C31 H31 O3 S Cl6 I'
_cod_database_code               7107862
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I I 0.30028(2) 0.622664(19) 0.463200(18) 0.02909(9) Uani 1 1 d .
C1 C 0.2924(3) 0.7804(3) 0.3639(3) 0.0279(8) Uani 1 1 d .
C2 C 0.2884(4) 0.8818(3) 0.4020(3) 0.0422(10) Uani 1 1 d .
C3 C 0.2852(8) 0.9106(4) 0.5085(4) 0.087(2) Uani 1 1 d .
H3 H 0.3196 0.8509 0.5557 0.104 Uiso 1 1 calc R
C4 C 0.1638(11) 0.9406(7) 0.5505(6) 0.140(4) Uani 1 1 d .
H4A H 0.1521 0.9505 0.6242 0.169 Uiso 1 1 calc R
H4B H 0.1055 0.8816 0.5457 0.169 Uiso 1 1 calc R
C5 C 0.1517(10) 1.0533(5) 0.4807(5) 0.138(4) Uani 1 1 d .
H5A H 0.1316 1.1157 0.5223 0.166 Uiso 1 1 calc R
H5B H 0.0879 1.0468 0.4427 0.166 Uiso 1 1 calc R
C6 C 0.2775(7) 1.0784(4) 0.4021(4) 0.084(2) Uani 1 1 d .
H6 H 0.2945 1.1595 0.3645 0.101 Uiso 1 1 calc R
C7 C 0.2851(4) 0.9860(3) 0.3345(3) 0.0448(10) Uani 1 1 d .
C8 C 0.3610(10) 1.0303(6) 0.4713(6) 0.145(4) Uani 1 1 d .
H8A H 0.3603 1.0733 0.5288 0.174 Uiso 1 1 calc R
H8B H 0.4443 1.0217 0.4319 0.174 Uiso 1 1 calc R
C9 C 0.2857(5) 0.9888(4) 0.2312(4) 0.0561(13) Uani 1 1 d .
H9 H 0.2820 1.0597 0.1860 0.067 Uiso 1 1 calc R
C10 C 0.2917(5) 0.8868(4) 0.1953(3) 0.0472(11) Uani 1 1 d .
C11 C 0.2983(6) 0.8614(4) 0.0873(4) 0.0669(15) Uani 1 1 d .
H11 H 0.2677 0.9227 0.0387 0.080 Uiso 1 1 calc R
C12 C 0.4249(6) 0.8296(5) 0.0513(4) 0.0744(16) Uani 1 1 d .
H12A H 0.4808 0.8871 0.0622 0.089 Uiso 1 1 calc R
H12B H 0.4431 0.8236 -0.0237 0.089 Uiso 1 1 calc R
C13 C 0.4346(5) 0.7142(4) 0.1177(3) 0.0542(12) Uani 1 1 d .
H13A H 0.4973 0.7172 0.1576 0.065 Uiso 1 1 calc R
H13B H 0.4547 0.6539 0.0738 0.065 Uiso 1 1 calc R
C14 C 0.3096(4) 0.6900(4) 0.1920(3) 0.0451(10) Uani 1 1 d .
H14 H 0.2897 0.6086 0.2278 0.054 Uiso 1 1 calc R
C15 C 0.2961(3) 0.7810(3) 0.2605(3) 0.0322(8) Uani 1 1 d .
C16 C 0.2319(5) 0.7441(5) 0.1119(5) 0.0745(18) Uani 1 1 d .
H16A H 0.2425 0.7052 0.0505 0.089 Uiso 1 1 calc R
H16B H 0.1455 0.7481 0.1451 0.089 Uiso 1 1 calc R
C17 C 0.1197(3) 0.6207(3) 0.5476(3) 0.0307(8) Uani 1 1 d .
C18 C 0.0287(3) 0.6451(3) 0.4957(3) 0.0356(9) Uani 1 1 d .
H18 H 0.0461 0.6632 0.4216 0.043 Uiso 1 1 calc R
C19 C -0.0877(4) 0.6427(3) 0.5532(4) 0.0411(10) Uani 1 1 d .
H19 H -0.1516 0.6599 0.5188 0.049 Uiso 1 1 calc R
C20 C -0.1117(4) 0.6155(4) 0.6600(4) 0.0495(11) Uani 1 1 d .
H20 H -0.1924 0.6138 0.6994 0.059 Uiso 1 1 calc R
C21 C -0.0195(4) 0.5906(4) 0.7106(4) 0.0565(13) Uani 1 1 d .
H21 H -0.0370 0.5723 0.7847 0.068 Uiso 1 1 calc R
C22 C 0.0982(4) 0.5921(4) 0.6542(3) 0.0444(10) Uani 1 1 d .
H22 H 0.1622 0.5739 0.6883 0.053 Uiso 1 1 calc R
O1 O 0.7017(2) 0.6041(2) 0.42925(19) 0.0362(6) Uani 1 1 d .
O2 O 0.6911(3) 0.5688(2) 0.2603(2) 0.0416(7) Uani 1 1 d .
O3 O 0.5315(2) 0.6687(3) 0.3577(3) 0.0539(8) Uani 1 1 d .
S S 0.65739(8) 0.64412(7) 0.33633(7) 0.0281(2) Uani 1 1 d .
C23 C 0.7327(3) 0.7770(3) 0.2781(3) 0.0280(8) Uani 1 1 d .
C24 C 0.6684(4) 0.8706(3) 0.2441(3) 0.0357(9) Uani 1 1 d .
H24 H 0.5835 0.8647 0.2549 0.043 Uiso 1 1 calc R
C25 C 0.7291(4) 0.9726(3) 0.1945(3) 0.0470(11) Uani 1 1 d .
H25 H 0.6852 1.0368 0.1708 0.056 Uiso 1 1 calc R
C26 C 0.8502(5) 0.9829(4) 0.1791(4) 0.0534(12) Uani 1 1 d .
C29 C 0.9169(6) 1.0951(5) 0.1243(5) 0.085(2) Uani 1 1 d .
H29A H 0.9678 1.0840 0.0571 0.127 Uiso 1 1 calc R
H29B H 0.9671 1.1186 0.1680 0.127 Uiso 1 1 calc R
H29C H 0.8587 1.1549 0.1125 0.127 Uiso 1 1 calc R
C27 C 0.9138(4) 0.8891(4) 0.2149(4) 0.0539(12) Uani 1 1 d .
H27 H 0.9985 0.8961 0.2057 0.065 Uiso 1 1 calc R
C28 C 0.8550(4) 0.7857(3) 0.2638(3) 0.0411(10) Uani 1 1 d .
H28 H 0.8989 0.7214 0.2872 0.049 Uiso 1 1 calc R
C30 C 0.5379(3) 0.3730(3) 0.2415(3) 0.0331(8) Uani 1 1 d .
H30 H 0.5800 0.4501 0.2218 0.040 Uiso 1 1 calc R
Cl1 Cl 0.44353(10) 0.36559(11) 0.15577(8) 0.0489(3) Uani 1 1 d .
Cl2 Cl 0.64709(11) 0.26661(11) 0.22962(10) 0.0589(3) Uani 1 1 d .
Cl3 Cl 0.45432(9) 0.35956(8) 0.37033(7) 0.0375(2) Uani 1 1 d .
C31 C 0.8105(4) 0.6472(4) 0.0366(3) 0.0406(9) Uani 1 1 d .
H31 H 0.7727 0.6434 0.1125 0.049 Uiso 1 1 calc R
Cl4 Cl 0.96580(10) 0.64371(10) 0.02251(10) 0.0540(3) Uani 1 1 d .
Cl5 Cl 0.75697(11) 0.52757(10) -0.00375(10) 0.0549(3) Uani 1 1 d .
Cl6 Cl 0.76732(12) 0.77456(11) -0.03075(12) 0.0703(4) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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_3
C1 I C17 95.69(14) .
C1 I O3 76.15(11) .
C17 I O3 168.97(12) .
C1 I O1 170.55(11) 2_666
C17 I O1 84.17(11) 2_666
O3 I O1 105.11(8) 2_666
C15 C1 C2 120.6(3) .
C15 C1 I 119.4(3) .
C2 C1 I 119.9(3) .
C1 C2 C7 119.2(4) .
C1 C2 C3 133.8(4) .
C7 C2 C3 107.1(4) .
C4 C3 C2 106.7(6) .
C4 C3 C8 105.8(6) .
C2 C3 C8 98.2(4) .
C4 C3 H3 114.8 .
C2 C3 H3 114.8 .
C8 C3 H3 114.8 .
C3 C4 C5 102.2(7) .
C3 C4 H4A 111.3 .
C5 C4 H4A 111.3 .
C3 C4 H4B 111.3 .
C5 C4 H4B 111.3 .
H4A C4 H4B 109.2 .
C4 C5 C6 105.7(7) .
C4 C5 H5A 110.6 .
C6 C5 H5A 110.6 .
C4 C5 H5B 110.6 .
C6 C5 H5B 110.6 .
H5A C5 H5B 108.7 .
C8 C6 C7 100.3(4) .
C8 C6 C5 100.9(6) .
C7 C6 C5 103.6(5) .
C8 C6 H6 116.5 .
C7 C6 H6 116.5 .
C5 C6 H6 116.5 .
C9 C7 C2 121.3(4) .
C9 C7 C6 133.4(4) .
C2 C7 C6 105.2(4) .
C6 C8 C3 91.7(6) .
C6 C8 H8A 113.3 .
C3 C8 H8A 113.3 .
C6 C8 H8B 113.3 .
C3 C8 H8B 113.3 .
H8A C8 H8B 110.7 .
C10 C9 C7 118.1(4) .
C10 C9 H9 120.9 .
C7 C9 H9 120.9 .
C9 C10 C15 122.1(4) .
C9 C10 C11 130.9(4) .
C15 C10 C11 107.0(4) .
C12 C11 C10 104.0(5) .
C12 C11 C16 102.1(4) .
C10 C11 C16 101.6(4) .
C12 C11 H11 115.7 .
C10 C11 H11 115.7 .
C16 C11 H11 115.7 .
C11 C12 C13 104.3(5) .
C11 C12 H12A 110.9 .
C13 C12 H12A 110.9 .
C11 C12 H12B 110.9 .
C13 C12 H12B 110.9 .
H12A C12 H12B 108.9 .
C12 C13 C14 104.9(4) .
C12 C13 H13A 110.8 .
C14 C13 H13A 110.8 .
C12 C13 H13B 110.8 .
C14 C13 H13B 110.8 .
H13A C13 H13B 108.8 .
C15 C14 C13 105.0(4) .
C15 C14 C16 100.0(3) .
C13 C14 C16 97.7(4) .
C15 C14 H14 117.0 .
C13 C14 H14 117.0 .
C16 C14 H14 117.0 .
C1 C15 C10 118.7(3) .
C1 C15 C14 134.7(4) .
C10 C15 C14 106.6(3) .
C11 C16 C14 93.2(4) .
C11 C16 H16A 113.1 .
C14 C16 H16A 113.1 .
C11 C16 H16B 113.1 .
C14 C16 H16B 113.1 .
H16A C16 H16B 110.4 .
C22 C17 C18 122.5(4) .
C22 C17 I 117.2(3) .
C18 C17 I 120.3(3) .
C19 C18 C17 118.7(4) .
C19 C18 H18 120.7 .
C17 C18 H18 120.7 .
C20 C19 C18 120.1(4) .
C20 C19 H19 119.9 .
C18 C19 H19 119.9 .
C19 C20 C21 120.4(4) .
C19 C20 H20 119.8 .
C21 C20 H20 119.8 .
C20 C21 C22 120.4(4) .
C20 C21 H21 119.8 .
C22 C21 H21 119.8 .
C17 C22 C21 117.9(4) .
C17 C22 H22 121.0 .
C21 C22 H22 121.0 .
S O3 I 152.61(17) .
O3 S O2 113.1(2) .
O3 S O1 113.67(18) .
O2 S O1 111.62(16) .
O3 S C23 105.74(17) .
O2 S C23 105.80(16) .
O1 S C23 106.12(16) .
C28 C23 C24 120.5(3) .
C28 C23 S 119.6(3) .
C24 C23 S 119.8(3) .
C25 C24 C23 119.3(4) .
C25 C24 H24 120.4 .
C23 C24 H24 120.4 .
C26 C25 C24 121.2(4) .
C26 C25 H25 119.4 .
C24 C25 H25 119.4 .
C25 C26 C27 119.2(4) .
C25 C26 C29 121.1(5) .
C27 C26 C29 119.7(5) .
C26 C29 H29A 109.5 .
C26 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C26 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C28 C27 C26 120.6(4) .
C28 C27 H27 119.7 .
C26 C27 H27 119.7 .
C23 C28 C27 119.3(4) .
C23 C28 H28 120.4 .
C27 C28 H28 120.4 .
Cl3 C30 Cl1 110.8(2) .
Cl3 C30 Cl2 110.8(2) .
Cl1 C30 Cl2 110.4(2) .
Cl3 C30 H30 108.2 .
Cl1 C30 H30 108.2 .
Cl2 C30 H30 108.2 .
Cl6 C31 Cl4 111.6(2) .
Cl6 C31 Cl5 110.5(2) .
Cl4 C31 Cl5 111.2(2) .
Cl6 C31 H31 107.8 .
Cl4 C31 H31 107.8 .
Cl5 C31 H31 107.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I C1 2.104(3) .
I C17 2.112(4) .
I O3 2.709(3) .
I O1 2.807(2) 2_666
C1 C15 1.370(5) .
C1 C2 1.374(5) .
C2 C7 1.399(5) .
C2 C3 1.510(6) .
C3 C4 1.437(12) .
C3 C8 1.609(11) .
C3 H3 1.0000 .
C4 C5 1.510(9) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.572(11) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C8 1.514(9) .
C6 C7 1.519(6) .
C6 H6 1.0000 .
C7 C9 1.373(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.365(6) .
C9 H9 0.9500 .
C10 C15 1.400(5) .
C10 C11 1.507(6) .
C11 C12 1.481(8) .
C11 C16 1.536(8) .
C11 H11 1.0000 .
C12 C13 1.507(7) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.541(6) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.510(5) .
C14 C16 1.588(7) .
C14 H14 1.0000 .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 C22 1.370(6) .
C17 C18 1.377(5) .
C18 C19 1.374(6) .
C18 H18 0.9500 .
C19 C20 1.370(6) .
C19 H19 0.9500 .
C20 C21 1.380(7) .
C20 H20 0.9500 .
C21 C22 1.382(6) .
C21 H21 0.9500 .
C22 H22 0.9500 .
O1 S 1.448(3) .
O2 S 1.445(3) .
O3 S 1.437(3) .
S C23 1.766(4) .
C23 C28 1.369(5) .
C23 C24 1.386(5) .
C24 C25 1.382(6) .
C24 H24 0.9500 .
C25 C26 1.357(7) .
C25 H25 0.9500 .
C26 C27 1.390(7) .
C26 C29 1.519(6) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C27 C28 1.385(6) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C30 Cl3 1.748(4) .
C30 Cl1 1.756(4) .
C30 Cl2 1.757(4) .
C30 H30 1.0000 .
C31 Cl6 1.739(4) .
C31 Cl4 1.743(4) .
C31 Cl5 1.759(4) .
C31 H31 1.0000 .
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
C17 I C1 C15 -109.4(3) .
O3 I C1 C15 78.1(3) .
O1 I C1 C15 -20.7(9) 2_666
C17 I C1 C2 73.2(3) .
O3 I C1 C2 -99.3(3) .
O1 I C1 C2 161.9(5) 2_666
C15 C1 C2 C7 1.6(6) .
I C1 C2 C7 179.0(3) .
C15 C1 C2 C3 -179.2(6) .
I C1 C2 C3 -1.8(8) .
C1 C2 C3 C4 -104.1(7) .
C7 C2 C3 C4 75.2(6) .
C1 C2 C3 C8 146.5(6) .
C7 C2 C3 C8 -34.2(7) .
C2 C3 C4 C5 -68.7(7) .
C8 C3 C4 C5 35.2(7) .
C3 C4 C5 C6 -1.2(8) .
C4 C5 C6 C8 -34.9(7) .
C4 C5 C6 C7 68.7(7) .
C1 C2 C7 C9 0.0(7) .
C3 C2 C7 C9 -179.4(5) .
C1 C2 C7 C6 178.4(5) .
C3 C2 C7 C6 -1.0(6) .
C8 C6 C7 C9 -143.2(7) .
C5 C6 C7 C9 112.8(7) .
C8 C6 C7 C2 38.7(7) .
C5 C6 C7 C2 -65.3(6) .
C7 C6 C8 C3 -55.7(6) .
C5 C6 C8 C3 50.4(5) .
C4 C3 C8 C6 -55.7(7) .
C2 C3 C8 C6 54.3(6) .
C2 C7 C9 C10 -1.1(8) .
C6 C7 C9 C10 -178.9(6) .
C7 C9 C10 C15 0.6(8) .
C7 C9 C10 C11 -177.6(5) .
C9 C10 C11 C12 105.7(7) .
C15 C10 C11 C12 -72.8(5) .
C9 C10 C11 C16 -148.5(6) .
C15 C10 C11 C16 33.0(5) .
C10 C11 C12 C13 70.0(5) .
C16 C11 C12 C13 -35.4(5) .
C11 C12 C13 C14 -2.0(5) .
C12 C13 C14 C15 -65.8(5) .
C12 C13 C14 C16 36.8(5) .
C2 C1 C15 C10 -2.1(6) .
I C1 C15 C10 -179.5(3) .
C2 C1 C15 C14 174.8(4) .
I C1 C15 C14 -2.6(6) .
C9 C10 C15 C1 0.9(7) .
C11 C10 C15 C1 179.5(4) .
C9 C10 C15 C14 -176.7(5) .
C11 C10 C15 C14 1.9(5) .
C13 C14 C15 C1 -110.9(5) .
C16 C14 C15 C1 148.3(5) .
C13 C14 C15 C10 66.2(4) .
C16 C14 C15 C10 -34.6(5) .
C12 C11 C16 C14 56.7(4) .
C10 C11 C16 C14 -50.5(5) .
C15 C14 C16 C11 51.3(4) .
C13 C14 C16 C11 -55.5(4) .
C1 I C17 C22 -134.6(3) .
O3 I C17 C22 -92.9(7) .
O1 I C17 C22 54.9(3) 2_666
C1 I C17 C18 46.8(3) .
O3 I C17 C18 88.5(7) .
O1 I C17 C18 -123.7(3) 2_666
C22 C17 C18 C19 1.3(6) .
I C17 C18 C19 179.8(3) .
C17 C18 C19 C20 -0.6(6) .
C18 C19 C20 C21 0.2(6) .
C19 C20 C21 C22 -0.4(7) .
C18 C17 C22 C21 -1.5(6) .
I C17 C22 C21 179.9(3) .
C20 C21 C22 C17 1.0(7) .
C1 I O3 S 176.0(5) .
C17 I O3 S 133.0(6) .
O1 I O3 S -13.7(5) 2_666
I O3 S O2 88.4(5) .
I O3 S O1 -40.3(5) .
I O3 S C23 -156.3(4) .
O3 S C23 C28 169.5(3) .
O2 S C23 C28 -70.2(3) .
O1 S C23 C28 48.5(3) .
O3 S C23 C24 -12.5(4) .
O2 S C23 C24 107.7(3) .
O1 S C23 C24 -133.6(3) .
C28 C23 C24 C25 0.7(6) .
S C23 C24 C25 -177.2(3) .
C23 C24 C25 C26 -0.4(6) .
C24 C25 C26 C27 -0.7(7) .
C24 C25 C26 C29 179.9(4) .
C25 C26 C27 C28 1.3(7) .
C29 C26 C27 C28 -179.2(5) .
C24 C23 C28 C27 -0.1(6) .
S C23 C28 C27 177.9(3) .
C26 C27 C28 C23 -1.0(7) .
