#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:36:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180147 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104411.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_7104411
loop_
_publ_author_name
'Zhang, Yong-Qiang'
'Chen, Zhi-Hua'
'Tu, Yong-Qiang'
'Fan, Chun-An'
'Zhang, Fu-Min'
'Wang, Ai-Xia'
'Yuan, Dao-Yi'
_publ_section_title
;
 Gold-catalyzed reaction of enynols by a dimerization-fragmentation
 process: an expeditious assembly of enyne molecular architecture.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2706
_journal_page_last               2708
_journal_paper_doi               10.1039/b900378a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C35 H22 S2'
_chemical_formula_weight         506.65
_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                72.464(1)
_cell_angle_beta                 70.535(1)
_cell_angle_gamma                66.002(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4462(3)
_cell_length_b                   11.3402(3)
_cell_length_c                   12.9205(4)
_cell_measurement_reflns_used    9998
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.09
_cell_volume                     1293.72(6)
_computing_cell_refinement       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_collection       'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_data_reduction        'Rapid Auto Version 3.0 (Rigaku 2004)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_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            12796
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_correction_T_min  0.9161
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       0.0061(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0373
_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)+(0.0716P)²+0.7160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1275
_reflns_number_gt                4685
_reflns_number_total             5890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900378a.txt
_cod_data_source_block           y2488
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104411
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
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.54151(5) 0.40165(4) 0.88280(4) 0.03063(13) Uani 1 1 d . . .
S2 S 0.65357(5) -0.32509(4) 0.76434(5) 0.03472(14) Uani 1 1 d . . .
C1 C 0.62958(18) -0.06341(16) 0.71163(14) 0.0221(3) Uani 1 1 d . . .
C2 C 0.54460(18) -0.00827(16) 0.63989(14) 0.0249(3) Uani 1 1 d . . .
H2 H 0.5329 -0.0559 0.5965 0.030 Uiso 1 1 calc R . .
C3 C 0.46924(18) 0.13779(16) 0.63511(14) 0.0233(3) Uani 1 1 d . . .
H3 H 0.5057 0.1857 0.5592 0.028 Uiso 1 1 calc R . .
C4 C 0.52458(17) 0.15980(15) 0.71955(14) 0.0213(3) Uani 1 1 d . . .
C5 C 0.49886(17) 0.27714(15) 0.74723(14) 0.0222(3) Uani 1 1 d . . .
C6 C 0.56428(17) 0.26986(15) 0.82911(14) 0.0222(3) Uani 1 1 d . . .
C7 C 0.65403(17) 0.15084(16) 0.87989(14) 0.0219(3) Uani 1 1 d . . .
C8 C 0.68286(16) 0.03152(15) 0.84815(13) 0.0195(3) Uani 1 1 d . . .
C9 C 0.61806(17) 0.03859(15) 0.76753(14) 0.0209(3) Uani 1 1 d . . .
C10 C 0.70188(19) 0.17150(18) 0.96351(15) 0.0278(4) Uani 1 1 d . . .
H10 H 0.7632 0.1031 1.0071 0.033 Uiso 1 1 calc R . .
C11 C 0.6495(2) 0.29929(19) 0.97278(18) 0.0337(4) Uani 1 1 d . . .
H11 H 0.6703 0.3298 1.0241 0.040 Uiso 1 1 calc R . .
C12 C 0.72545(18) -0.20183(16) 0.72615(14) 0.0231(3) Uani 1 1 d . . .
C13 C 0.87487(19) -0.25253(16) 0.70894(14) 0.0257(4) Uani 1 1 d . . .
H13 H 0.9347 -0.2005 0.6873 0.031 Uiso 1 1 calc R . .
C14 C 0.9267(2) -0.39250(18) 0.72794(17) 0.0339(4) Uani 1 1 d . . .
H14 H 1.0260 -0.4444 0.7206 0.041 Uiso 1 1 calc R . .
C15 C 0.8198(2) -0.44465(18) 0.75764(19) 0.0383(5) Uani 1 1 d . . .
H15 H 0.8358 -0.5362 0.7727 0.046 Uiso 1 1 calc R . .
C16 C 0.30593(18) 0.17778(16) 0.65877(14) 0.0234(3) Uani 1 1 d . . .
C17 C 0.2268(2) 0.14156(19) 0.76598(16) 0.0308(4) Uani 1 1 d . . .
H17 H 0.2737 0.0980 0.8256 0.037 Uiso 1 1 calc R . .
C18 C 0.0789(2) 0.1693(2) 0.78568(18) 0.0387(5) Uani 1 1 d . . .
H18 H 0.0253 0.1448 0.8590 0.046 Uiso 1 1 calc R . .
C19 C 0.0095(2) 0.2321(2) 0.6999(2) 0.0417(5) Uani 1 1 d . . .
H19 H -0.0910 0.2491 0.7134 0.050 Uiso 1 1 calc R . .
C20 C 0.0873(2) 0.2698(2) 0.5944(2) 0.0427(5) Uani 1 1 d . . .
H20 H 0.0399 0.3146 0.5352 0.051 Uiso 1 1 calc R . .
C21 C 0.2349(2) 0.24272(19) 0.57386(16) 0.0327(4) Uani 1 1 d . . .
H21 H 0.2874 0.2692 0.5007 0.039 Uiso 1 1 calc R . .
C22 C 0.41662(18) 0.40394(16) 0.69523(15) 0.0243(3) Uani 1 1 d . . .
C23 C 0.36028(19) 0.51641(16) 0.65579(15) 0.0265(4) Uani 1 1 d . . .
C24 C 0.29578(17) 0.65338(16) 0.61259(15) 0.0242(3) Uani 1 1 d . . .
C25 C 0.23980(18) 0.69493(17) 0.51833(15) 0.0272(4) Uani 1 1 d . . .
H25 H 0.2431 0.6321 0.4819 0.033 Uiso 1 1 calc R . .
C26 C 0.17923(19) 0.82852(18) 0.47810(16) 0.0308(4) Uani 1 1 d . . .
H26 H 0.1411 0.8568 0.4140 0.037 Uiso 1 1 calc R . .
C27 C 0.17407(18) 0.92028(17) 0.53059(17) 0.0309(4) Uani 1 1 d . . .
H27 H 0.1321 1.0114 0.5026 0.037 Uiso 1 1 calc R . .
C28 C 0.2297(2) 0.88040(17) 0.62385(17) 0.0309(4) Uani 1 1 d . . .
H28 H 0.2257 0.9440 0.6599 0.037 Uiso 1 1 calc R . .
C29 C 0.2914(2) 0.74725(17) 0.66451(16) 0.0291(4) Uani 1 1 d . . .
H29 H 0.3309 0.7198 0.7278 0.035 Uiso 1 1 calc R . .
C30 C 0.77928(17) -0.09326(15) 0.90223(13) 0.0211(3) Uani 1 1 d . . .
C31 C 0.92469(19) -0.11169(17) 0.88545(16) 0.0282(4) Uani 1 1 d . . .
H31 H 0.9616 -0.0436 0.8412 0.034 Uiso 1 1 calc R . .
C32 C 1.0156(2) -0.22957(19) 0.93339(18) 0.0358(4) Uani 1 1 d . . .
H32 H 1.1150 -0.2423 0.9202 0.043 Uiso 1 1 calc R . .
C33 C 0.9625(2) -0.32822(18) 0.99999(16) 0.0349(4) Uani 1 1 d . . .
H33 H 1.0248 -0.4081 1.0334 0.042 Uiso 1 1 calc R . .
C34 C 0.8178(2) -0.31019(18) 1.01788(16) 0.0334(4) Uani 1 1 d . . .
H34 H 0.7810 -0.3780 1.0635 0.040 Uiso 1 1 calc R . .
C35 C 0.72667(19) -0.19331(17) 0.96925(14) 0.0262(4) Uani 1 1 d . . .
H35 H 0.6277 -0.1816 0.9818 0.031 Uiso 1 1 calc R . .
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'
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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 S1 C6 90.97(8) . . ?
C11 S1 S2 106.29(7) . 1_565 ?
C6 S1 S2 132.06(6) . 1_565 ?
C15 S2 C12 92.30(9) . . ?
C2 C1 C12 124.46(15) . . ?
C2 C1 C9 109.14(14) . . ?
C12 C1 C9 126.29(15) . . ?
C1 C2 C3 112.78(15) . . ?
C1 C2 H2 123.6 . . ?
C3 C2 H2 123.6 . . ?
C2 C3 C4 101.17(13) . . ?
C2 C3 C16 112.52(14) . . ?
C4 C3 C16 115.62(13) . . ?
C2 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C16 C3 H3 109.1 . . ?
C5 C4 C9 121.64(16) . . ?
C5 C4 C3 128.11(15) . . ?
C9 C4 C3 110.19(14) . . ?
C4 C5 C6 116.51(15) . . ?
C4 C5 C22 124.69(16) . . ?
C6 C5 C22 118.74(15) . . ?
C5 C6 C7 122.87(15) . . ?
C5 C6 S1 125.24(12) . . ?
C7 C6 S1 111.86(13) . . ?
C6 C7 C8 119.94(15) . . ?
C6 C7 C10 111.10(15) . . ?
C8 C7 C10 128.94(15) . . ?
C9 C8 C7 117.22(14) . . ?
C9 C8 C30 123.70(14) . . ?
C7 C8 C30 119.07(14) . . ?
C8 C9 C4 121.75(14) . . ?
C8 C9 C1 131.56(14) . . ?
C4 C9 C1 106.66(14) . . ?
C11 C10 C7 112.32(16) . . ?
C11 C10 H10 123.8 . . ?
C7 C10 H10 123.8 . . ?
C10 C11 S1 113.75(15) . . ?
C10 C11 H11 123.1 . . ?
S1 C11 H11 123.1 . . ?
C13 C12 C1 129.01(15) . . ?
C13 C12 S2 111.35(12) . . ?
C1 C12 S2 119.59(12) . . ?
C12 C13 C14 111.34(16) . . ?
C12 C13 H13 124.3 . . ?
C14 C13 H13 124.3 . . ?
C15 C14 C13 113.35(17) . . ?
C15 C14 H14 123.3 . . ?
C13 C14 H14 123.3 . . ?
C14 C15 S2 111.66(14) . . ?
C14 C15 H15 124.2 . . ?
S2 C15 H15 124.2 . . ?
C21 C16 C17 118.88(17) . . ?
C21 C16 C3 121.01(16) . . ?
C17 C16 C3 119.99(15) . . ?
C16 C17 C18 119.95(18) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 120.68(19) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.29(19) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 120.69(19) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C5 170.49(19) . . ?
C22 C23 C24 176.7(2) . . ?
C25 C24 C29 119.38(15) . . ?
C25 C24 C23 121.28(16) . . ?
C29 C24 C23 119.33(16) . . ?
C26 C25 C24 119.76(17) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C27 C26 C25 120.42(17) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.39(16) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.80(17) . . ?
C27 C28 H28 120.1 . . ?
C29 C28 H28 120.1 . . ?
C28 C29 C24 120.24(17) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
C35 C30 C31 119.01(15) . . ?
C35 C30 C8 120.85(15) . . ?
C31 C30 C8 120.14(15) . . ?
C32 C31 C30 120.14(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.48(18) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 119.71(17) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 120.16(18) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C30 120.49(17) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
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
S1 C11 1.723(2) . ?
S1 C6 1.7312(16) . ?
S1 S2 3.4948(6) 1_565 ?
S2 C15 1.708(2) . ?
S2 C12 1.7182(17) . ?
C1 C2 1.336(2) . ?
C1 C12 1.473(2) . ?
C1 C9 1.485(2) . ?
C2 C3 1.509(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.513(2) . ?
C3 C16 1.522(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.379(2) . ?
C4 C9 1.423(2) . ?
C5 C6 1.406(2) . ?
C5 C22 1.433(2) . ?
C6 C7 1.406(2) . ?
C7 C8 1.418(2) . ?
C7 C10 1.442(2) . ?
C8 C9 1.388(2) . ?
C8 C30 1.490(2) . ?
C10 C11 1.353(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.390(2) . ?
C13 C14 1.424(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.363(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.381(2) . ?
C16 C17 1.393(3) . ?
C17 C18 1.394(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.376(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C23 1.196(2) . ?
C23 C24 1.434(2) . ?
C24 C25 1.397(2) . ?
C24 C29 1.398(2) . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.392(2) . ?
C30 C31 1.396(2) . ?
C31 C32 1.390(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.381(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
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
C12 C1 C2 C3 -174.50(15) . . . . ?
C9 C1 C2 C3 2.0(2) . . . . ?
C1 C2 C3 C4 -0.59(19) . . . . ?
C1 C2 C3 C16 -124.57(16) . . . . ?
C2 C3 C4 C5 176.15(16) . . . . ?
C16 C3 C4 C5 -62.0(2) . . . . ?
C2 C3 C4 C9 -1.09(17) . . . . ?
C16 C3 C4 C9 120.76(15) . . . . ?
C9 C4 C5 C6 -2.9(2) . . . . ?
C3 C4 C5 C6 -179.88(15) . . . . ?
C9 C4 C5 C22 174.20(15) . . . . ?
C3 C4 C5 C22 -2.8(3) . . . . ?
C4 C5 C6 C7 1.2(2) . . . . ?
C22 C5 C6 C7 -176.08(15) . . . . ?
C4 C5 C6 S1 -176.70(12) . . . . ?
C22 C5 C6 S1 6.0(2) . . . . ?
C11 S1 C6 C5 177.75(16) . . . . ?
S2 S1 C6 C5 -69.11(16) 1_565 . . . ?
C11 S1 C6 C7 -0.37(13) . . . . ?
S2 S1 C6 C7 112.78(12) 1_565 . . . ?
C5 C6 C7 C8 0.6(2) . . . . ?
S1 C6 C7 C8 178.76(12) . . . . ?
C5 C6 C7 C10 -177.85(15) . . . . ?
S1 C6 C7 C10 0.32(18) . . . . ?
C6 C7 C8 C9 -0.7(2) . . . . ?
C10 C7 C8 C9 177.43(16) . . . . ?
C6 C7 C8 C30 179.45(14) . . . . ?
C10 C7 C8 C30 -2.4(3) . . . . ?
C7 C8 C9 C4 -1.0(2) . . . . ?
C30 C8 C9 C4 178.86(15) . . . . ?
C7 C8 C9 C1 176.67(16) . . . . ?
C30 C8 C9 C1 -3.5(3) . . . . ?
C5 C4 C9 C8 2.9(2) . . . . ?
C3 C4 C9 C8 -179.63(14) . . . . ?
C5 C4 C9 C1 -175.24(14) . . . . ?
C3 C4 C9 C1 2.21(18) . . . . ?
C2 C1 C9 C8 179.50(17) . . . . ?
C12 C1 C9 C8 -4.1(3) . . . . ?
C2 C1 C9 C4 -2.58(18) . . . . ?
C12 C1 C9 C4 173.80(15) . . . . ?
C6 C7 C10 C11 -0.1(2) . . . . ?
C8 C7 C10 C11 -178.34(17) . . . . ?
C7 C10 C11 S1 -0.2(2) . . . . ?
C6 S1 C11 C10 0.34(16) . . . . ?
S2 S1 C11 C10 -134.33(14) 1_565 . . . ?
C2 C1 C12 C13 118.6(2) . . . . ?
C9 C1 C12 C13 -57.2(3) . . . . ?
C2 C1 C12 S2 -58.5(2) . . . . ?
C9 C1 C12 S2 125.62(16) . . . . ?
C15 S2 C12 C13 -0.15(15) . . . . ?
C15 S2 C12 C1 177.49(15) . . . . ?
C1 C12 C13 C14 -177.46(17) . . . . ?
S2 C12 C13 C14 -0.10(19) . . . . ?
C12 C13 C14 C15 0.4(2) . . . . ?
C13 C14 C15 S2 -0.5(2) . . . . ?
C12 S2 C15 C14 0.37(18) . . . . ?
C2 C3 C16 C21 -106.42(18) . . . . ?
C4 C3 C16 C21 138.02(17) . . . . ?
C2 C3 C16 C17 69.5(2) . . . . ?
C4 C3 C16 C17 -46.1(2) . . . . ?
C21 C16 C17 C18 0.9(3) . . . . ?
C3 C16 C17 C18 -175.05(16) . . . . ?
C16 C17 C18 C19 0.3(3) . . . . ?
C17 C18 C19 C20 -1.4(3) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C3 C16 C21 C20 174.92(17) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C4 C5 C22 C23 -151.9(11) . . . . ?
C6 C5 C22 C23 25.1(12) . . . . ?
C5 C22 C23 C24 -22(4) . . . . ?
C22 C23 C24 C25 169(3) . . . . ?
C22 C23 C24 C29 -10(4) . . . . ?
C29 C24 C25 C26 -0.7(3) . . . . ?
C23 C24 C25 C26 -179.41(16) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
C26 C27 C28 C29 0.2(3) . . . . ?
C27 C28 C29 C24 -0.9(3) . . . . ?
C25 C24 C29 C28 1.1(3) . . . . ?
C23 C24 C29 C28 179.87(17) . . . . ?
C9 C8 C30 C35 -64.4(2) . . . . ?
C7 C8 C30 C35 115.41(17) . . . . ?
C9 C8 C30 C31 115.08(18) . . . . ?
C7 C8 C30 C31 -65.1(2) . . . . ?
C35 C30 C31 C32 1.3(3) . . . . ?
C8 C30 C31 C32 -178.22(16) . . . . ?
C30 C31 C32 C33 -1.5(3) . . . . ?
C31 C32 C33 C34 0.9(3) . . . . ?
C32 C33 C34 C35 -0.2(3) . . . . ?
C33 C34 C35 C30 0.0(3) . . . . ?
C31 C30 C35 C34 -0.6(3) . . . . ?
C8 C30 C35 C34 178.94(16) . . . . ?
