#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:43:35 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179593 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/57/4505746.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_4505746
loop_
_publ_author_name
'Morimoto, Masakazu'
'Kobatake, Seiya'
'Irie, Masahiro'
_publ_section_title
;
 Aryl−Perfluoroaryl Interaction in Photochromic Diarylethene
 Crystals
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              847
_journal_paper_doi               10.1021/cg034076t
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C30 H11 F16 S2'
_chemical_formula_weight         739.51
_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                91.569(6)
_cell_angle_beta                 101.802(5)
_cell_angle_gamma                100.209(6)
_cell_formula_units_Z            2
_cell_length_a                   8.565(3)
_cell_length_b                   12.886(4)
_cell_length_c                   12.896(4)
_cell_measurement_reflns_used    3158
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      1.61
_cell_volume                     1368.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0847
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8743
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.327
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0709P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                3851
_reflns_number_total             5518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034076tsi20030702_111828.cif
_cod_data_source_block           1a/Bz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1368.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4505746
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
C1 C 0.0326(4) 0.0675(2) 0.6226(2) 0.0141(6) Uani 1 1 d .
C2 C -0.1220(4) 0.0543(2) 0.6403(2) 0.0147(6) Uani 1 1 d .
C3 C -0.2009(4) 0.1395(2) 0.6081(2) 0.0153(6) Uani 1 1 d .
H3 H -0.3064 0.1421 0.6144 0.018 Uiso 1 1 calc R
C4 C -0.1064(4) 0.2173(2) 0.5672(2) 0.0164(7) Uani 1 1 d .
C5 C -0.2033(3) -0.0405(2) 0.6846(2) 0.0146(6) Uani 1 1 d .
C6 C -0.3759(4) -0.0907(3) 0.6320(2) 0.0171(7) Uani 1 1 d .
C7 C -0.4293(4) -0.1721(3) 0.7062(3) 0.0185(7) Uani 1 1 d .
C8 C -0.2676(4) -0.1956(3) 0.7701(2) 0.0171(7) Uani 1 1 d .
C9 C -0.1447(3) -0.0965(2) 0.7638(2) 0.0137(6) Uani 1 1 d .
C10 C 0.0937(3) 0.0160(2) 0.8897(2) 0.0159(7) Uani 1 1 d .
C11 C 0.0108(3) -0.0794(2) 0.8403(2) 0.0139(6) Uani 1 1 d .
C12 C 0.0894(4) -0.1656(3) 0.8751(2) 0.0161(6) Uani 1 1 d .
H12 H 0.0492 -0.2353 0.8487 0.019 Uiso 1 1 calc R
C13 C 0.2289(4) -0.1357(2) 0.9505(2) 0.0156(6) Uani 1 1 d .
C14 C 0.1563(4) -0.0027(3) 0.6434(2) 0.0174(7) Uani 1 1 d .
H14A H 0.2283 0.0188 0.7109 0.026 Uiso 1 1 calc R
H14B H 0.2174 0.0027 0.5885 0.026 Uiso 1 1 calc R
H14C H 0.1023 -0.0745 0.6441 0.026 Uiso 1 1 calc R
C15 C 0.0523(4) 0.1233(3) 0.8803(2) 0.0186(7) Uani 1 1 d .
H15A H 0.1030 0.1591 0.8280 0.028 Uiso 1 1 calc R
H15B H 0.0905 0.1629 0.9476 0.028 Uiso 1 1 calc R
H15C H -0.0634 0.1171 0.8592 0.028 Uiso 1 1 calc R
C16 C -0.1505(4) 0.3162(2) 0.5266(2) 0.0172(7) Uani 1 1 d .
C17 C -0.2371(4) 0.3747(3) 0.5792(3) 0.0212(7) Uani 1 1 d .
C18 C -0.2850(4) 0.4653(3) 0.5410(3) 0.0264(8) Uani 1 1 d .
C19 C -0.2481(4) 0.5005(3) 0.4484(3) 0.0266(8) Uani 1 1 d .
C20 C -0.1624(4) 0.4466(3) 0.3949(3) 0.0254(8) Uani 1 1 d .
C21 C -0.1135(4) 0.3559(3) 0.4330(3) 0.0203(7) Uani 1 1 d .
C22 C 0.3398(4) -0.2017(2) 1.0028(2) 0.0171(7) Uani 1 1 d .
C23 C 0.3796(4) -0.2836(3) 0.9479(2) 0.0185(7) Uani 1 1 d .
C24 C 0.4892(4) -0.3442(3) 0.9949(3) 0.0216(7) Uani 1 1 d .
C25 C 0.5586(4) -0.3255(3) 1.1015(3) 0.0244(8) Uani 1 1 d .
C26 C 0.5191(4) -0.2476(3) 1.1600(3) 0.0214(7) Uani 1 1 d .
C27 C 0.4122(4) -0.1863(3) 1.1113(2) 0.0189(7) Uani 1 1 d .
C28 C 0.9218(5) 0.5859(3) 0.9864(3) 0.0349(9) Uani 1 1 d .
H28 H 0.8706 0.6439 0.9775 0.042 Uiso 1 1 calc R
C29 C 0.8953(5) 0.5096(3) 0.9050(3) 0.0397(10) Uani 1 1 d .
H29 H 0.8242 0.5155 0.8413 0.048 Uiso 1 1 calc R
C30 C 0.9734(5) 0.4244(3) 0.9168(3) 0.0394(10) Uani 1 1 d .
H30 H 0.9568 0.3739 0.8608 0.047 Uiso 1 1 calc R
F1 F -0.3830(2) -0.13758(15) 0.53458(14) 0.0232(4) Uani 1 1 d .
F2 F -0.4791(2) -0.02106(15) 0.61468(15) 0.0220(4) Uani 1 1 d .
F3 F -0.5290(2) -0.25897(15) 0.65618(15) 0.0265(5) Uani 1 1 d .
F4 F -0.5066(2) -0.12910(16) 0.77290(15) 0.0246(4) Uani 1 1 d .
F5 F -0.2330(2) -0.28289(14) 0.72635(15) 0.0230(4) Uani 1 1 d .
F6 F -0.2796(2) -0.21696(15) 0.87068(14) 0.0215(4) Uani 1 1 d .
F7 F -0.2736(2) 0.34288(16) 0.67177(15) 0.0283(5) Uani 1 1 d .
F8 F -0.3650(3) 0.51887(17) 0.59596(18) 0.0376(5) Uani 1 1 d .
F9 F -0.2943(3) 0.58864(16) 0.4116(2) 0.0426(6) Uani 1 1 d .
F10 F -0.1239(3) 0.48173(17) 0.30351(16) 0.0364(5) Uani 1 1 d .
F11 F -0.0324(2) 0.30451(16) 0.37746(15) 0.0281(5) Uani 1 1 d .
F12 F 0.3147(2) -0.30592(15) 0.84467(14) 0.0239(4) Uani 1 1 d .
F13 F 0.5297(2) -0.41772(16) 0.93616(16) 0.0309(5) Uani 1 1 d .
F14 F 0.6665(2) -0.38260(17) 1.14889(17) 0.0356(5) Uani 1 1 d .
F15 F 0.5841(2) -0.22945(17) 1.26399(15) 0.0327(5) Uani 1 1 d .
F16 F 0.3795(2) -0.10958(16) 1.17082(14) 0.0270(5) Uani 1 1 d .
S1 S 0.08089(9) 0.18471(6) 0.56679(6) 0.01680(19) Uani 1 1 d .
S2 S 0.26539(9) 0.00009(6) 0.97879(6) 0.01686(19) 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'
F F 0.0171 0.0103 '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'
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
C2 C1 C14 130.6(3) .
C2 C1 S1 110.7(2) .
C14 C1 S1 118.7(2) .
C1 C2 C3 113.0(3) .
C1 C2 C5 124.4(3) .
C3 C2 C5 122.5(3) .
C4 C3 C2 113.1(3) .
C3 C4 C16 127.2(3) .
C3 C4 S1 110.5(2) .
C16 C4 S1 122.4(2) .
C9 C5 C2 129.9(3) .
C9 C5 C6 110.8(3) .
C2 C5 C6 119.2(3) .
F2 C6 F1 105.5(2) .
F2 C6 C7 110.5(2) .
F1 C6 C7 110.6(3) .
F2 C6 C5 113.9(3) .
F1 C6 C5 111.2(2) .
C7 C6 C5 105.2(2) .
F3 C7 F4 107.9(2) .
F3 C7 C6 113.8(3) .
F4 C7 C6 109.6(3) .
F3 C7 C8 112.8(3) .
F4 C7 C8 109.2(2) .
C6 C7 C8 103.5(2) .
F5 C8 F6 106.3(2) .
F5 C8 C9 112.7(2) .
F6 C8 C9 113.4(2) .
F5 C8 C7 109.9(2) .
F6 C8 C7 110.7(2) .
C9 C8 C7 103.9(2) .
C5 C9 C11 131.8(3) .
C5 C9 C8 110.4(3) .
C11 C9 C8 117.8(3) .
C11 C10 C15 130.1(3) .
C11 C10 S2 110.8(2) .
C15 C10 S2 119.0(2) .
C10 C11 C12 112.6(3) .
C10 C11 C9 125.8(3) .
C12 C11 C9 121.6(3) .
C13 C12 C11 113.5(3) .
C12 C13 C22 128.4(3) .
C12 C13 S2 110.0(2) .
C22 C13 S2 121.6(2) .
C21 C16 C17 116.0(3) .
C21 C16 C4 122.9(3) .
C17 C16 C4 121.1(3) .
F7 C17 C18 118.2(3) .
F7 C17 C16 119.4(3) .
C18 C17 C16 122.3(3) .
F8 C18 C19 120.7(3) .
F8 C18 C17 119.5(3) .
C19 C18 C17 119.7(3) .
F9 C19 C20 120.4(3) .
F9 C19 C18 119.6(3) .
C20 C19 C18 120.0(3) .
F10 C20 C19 120.2(3) .
F10 C20 C21 119.2(3) .
C19 C20 C21 120.5(3) .
F11 C21 C20 118.7(3) .
F11 C21 C16 119.9(3) .
C20 C21 C16 121.4(3) .
C23 C22 C27 115.9(3) .
C23 C22 C13 121.9(3) .
C27 C22 C13 122.2(3) .
F12 C23 C24 116.8(3) .
F12 C23 C22 120.5(3) .
C24 C23 C22 122.7(3) .
F13 C24 C25 120.9(3) .
F13 C24 C23 119.7(3) .
C25 C24 C23 119.3(3) .
F14 C25 C26 119.3(3) .
F14 C25 C24 120.5(3) .
C26 C25 C24 120.1(3) .
F15 C26 C25 120.8(3) .
F15 C26 C27 119.5(3) .
C25 C26 C27 119.8(3) .
F16 C27 C26 117.9(3) .
F16 C27 C22 120.0(3) .
C26 C27 C22 122.1(3) .
C29 C28 C30 119.6(4) 2_767
C28 C29 C30 120.5(4) .
C29 C30 C28 119.8(4) 2_767
C1 S1 C4 92.66(15) .
C10 S2 C13 93.07(15) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.371(4) .
C1 C14 1.500(4) .
C1 S1 1.712(3) .
C2 C3 1.417(4) .
C2 C5 1.484(4) .
C3 C4 1.362(4) .
C4 C16 1.472(4) .
C4 S1 1.729(3) .
C5 C9 1.333(4) .
C5 C6 1.514(4) .
C6 F2 1.359(4) .
C6 F1 1.364(4) .
C6 C7 1.513(4) .
C7 F3 1.340(4) .
C7 F4 1.350(4) .
C7 C8 1.544(4) .
C8 F5 1.351(4) .
C8 F6 1.354(3) .
C8 C9 1.519(4) .
C9 C11 1.463(4) .
C10 C11 1.372(4) .
C10 C15 1.490(4) .
C10 S2 1.718(3) .
C11 C12 1.435(4) .
C12 C13 1.365(4) .
C13 C22 1.463(4) .
C13 S2 1.736(3) .
C16 C21 1.397(4) .
C16 C17 1.398(5) .
C17 F7 1.351(4) .
C17 C18 1.376(5) .
C18 F8 1.338(4) .
C18 C19 1.366(5) .
C19 F9 1.336(4) .
C19 C20 1.364(5) .
C20 F10 1.355(4) .
C20 C21 1.379(5) .
C21 F11 1.332(4) .
C22 C23 1.383(5) .
C22 C27 1.404(4) .
C23 F12 1.336(4) .
C23 C24 1.382(4) .
C24 F13 1.333(4) .
C24 C25 1.377(5) .
C25 F14 1.343(4) .
C25 C26 1.369(5) .
C26 F15 1.339(4) .
C26 C27 1.380(5) .
C27 F16 1.337(4) .
C28 C29 1.374(6) .
C28 C30 1.405(6) 2_767
C29 C30 1.380(6) .
C30 C28 1.405(6) 2_767
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
C14 C1 C2 C3 -179.3(3) . .
S1 C1 C2 C3 0.2(3) . .
C14 C1 C2 C5 -1.6(5) . .
S1 C1 C2 C5 177.9(2) . .
C1 C2 C3 C4 -0.6(4) . .
C5 C2 C3 C4 -178.4(3) . .
C2 C3 C4 C16 180.0(3) . .
C2 C3 C4 S1 0.7(3) . .
C1 C2 C5 C9 41.9(5) . .
C3 C2 C5 C9 -140.6(3) . .
C1 C2 C5 C6 -133.6(3) . .
C3 C2 C5 C6 44.0(4) . .
C9 C5 C6 F2 133.9(3) . .
C2 C5 C6 F2 -49.9(4) . .
C9 C5 C6 F1 -107.1(3) . .
C2 C5 C6 F1 69.2(4) . .
C9 C5 C6 C7 12.7(3) . .
C2 C5 C6 C7 -171.0(3) . .
F2 C6 C7 F3 91.3(3) . .
F1 C6 C7 F3 -25.2(3) . .
C5 C6 C7 F3 -145.3(3) . .
F2 C6 C7 F4 -29.7(3) . .
F1 C6 C7 F4 -146.2(2) . .
C5 C6 C7 F4 93.7(3) . .
F2 C6 C7 C8 -146.0(2) . .
F1 C6 C7 C8 97.5(3) . .
C5 C6 C7 C8 -22.6(3) . .
F3 C7 C8 F5 26.9(3) . .
F4 C7 C8 F5 146.8(2) . .
C6 C7 C8 F5 -96.5(3) . .
F3 C7 C8 F6 -90.2(3) . .
F4 C7 C8 F6 29.8(3) . .
C6 C7 C8 F6 146.5(3) . .
F3 C7 C8 C9 147.7(3) . .
F4 C7 C8 C9 -92.3(3) . .
C6 C7 C8 C9 24.4(3) . .
C2 C5 C9 C11 6.9(6) . .
C6 C5 C9 C11 -177.4(3) . .
C2 C5 C9 C8 -172.2(3) . .
C6 C5 C9 C8 3.5(4) . .
F5 C8 C9 C5 101.0(3) . .
F6 C8 C9 C5 -138.2(3) . .
C7 C8 C9 C5 -17.9(3) . .
F5 C8 C9 C11 -78.3(3) . .
F6 C8 C9 C11 42.6(4) . .
C7 C8 C9 C11 162.8(3) . .
C15 C10 C11 C12 -177.4(3) . .
S2 C10 C11 C12 -0.5(3) . .
C15 C10 C11 C9 -0.1(5) . .
S2 C10 C11 C9 176.7(2) . .
C5 C9 C11 C10 40.0(5) . .
C8 C9 C11 C10 -140.9(3) . .
C5 C9 C11 C12 -142.9(3) . .
C8 C9 C11 C12 36.1(4) . .
C10 C11 C12 C13 0.6(4) . .
C9 C11 C12 C13 -176.8(3) . .
C11 C12 C13 C22 -179.4(3) . .
C11 C12 C13 S2 -0.4(3) . .
C3 C4 C16 C21 -136.7(3) . .
S1 C4 C16 C21 42.5(4) . .
C3 C4 C16 C17 41.5(5) . .
S1 C4 C16 C17 -139.3(3) . .
C21 C16 C17 F7 -178.2(3) . .
C4 C16 C17 F7 3.5(5) . .
C21 C16 C17 C18 0.7(5) . .
C4 C16 C17 C18 -177.6(3) . .
F7 C17 C18 F8 0.2(5) . .
C16 C17 C18 F8 -178.8(3) . .
F7 C17 C18 C19 179.1(3) . .
C16 C17 C18 C19 0.1(5) . .
F8 C18 C19 F9 -1.0(5) . .
C17 C18 C19 F9 -179.8(3) . .
F8 C18 C19 C20 178.1(3) . .
C17 C18 C19 C20 -0.7(5) . .
F9 C19 C20 F10 -0.2(5) . .
C18 C19 C20 F10 -179.3(3) . .
F9 C19 C20 C21 179.6(3) . .
C18 C19 C20 C21 0.5(5) . .
F10 C20 C21 F11 -1.3(5) . .
C19 C20 C21 F11 178.9(3) . .
F10 C20 C21 C16 -179.8(3) . .
C19 C20 C21 C16 0.4(5) . .
C17 C16 C21 F11 -179.5(3) . .
C4 C16 C21 F11 -1.2(5) . .
C17 C16 C21 C20 -0.9(5) . .
C4 C16 C21 C20 177.3(3) . .
C12 C13 C22 C23 39.8(5) . .
S2 C13 C22 C23 -139.1(3) . .
C12 C13 C22 C27 -140.1(3) . .
S2 C13 C22 C27 40.9(4) . .
C27 C22 C23 F12 178.8(3) . .
C13 C22 C23 F12 -1.1(5) . .
C27 C22 C23 C24 -2.8(5) . .
C13 C22 C23 C24 177.3(3) . .
F12 C23 C24 F13 2.6(4) . .
C22 C23 C24 F13 -176.0(3) . .
F12 C23 C24 C25 -179.3(3) . .
C22 C23 C24 C25 2.2(5) . .
F13 C24 C25 F14 -1.3(5) . .
C23 C24 C25 F14 -179.4(3) . .
F13 C24 C25 C26 178.2(3) . .
C23 C24 C25 C26 0.1(5) . .
F14 C25 C26 F15 -1.4(5) . .
C24 C25 C26 F15 179.1(3) . .
F14 C25 C26 C27 178.0(3) . .
C24 C25 C26 C27 -1.5(5) . .
F15 C26 C27 F16 0.8(4) . .
C25 C26 C27 F16 -178.6(3) . .
F15 C26 C27 C22 -179.8(3) . .
C25 C26 C27 C22 0.8(5) . .
C23 C22 C27 F16 -179.4(3) . .
C13 C22 C27 F16 0.5(4) . .
C23 C22 C27 C26 1.2(4) . .
C13 C22 C27 C26 -178.8(3) . .
C30 C28 C29 C30 -1.4(7) 2_767 .
C28 C29 C30 C28 1.4(7) . 2_767
C2 C1 S1 C4 0.2(2) . .
C14 C1 S1 C4 179.8(2) . .
C3 C4 S1 C1 -0.5(3) . .
C16 C4 S1 C1 -179.9(3) . .
C11 C10 S2 C13 0.3(2) . .
C15 C10 S2 C13 177.5(2) . .
C12 C13 S2 C10 0.1(2) . .
C22 C13 S2 C10 179.2(2) . .
