#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/34/7203420.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_7203420
loop_
_publ_author_name
'Xiaowei Zhan'
'Chad Risko'
'Alexander Korlyukov'
'Francis Sena'
'Tatiana V. Timofeeva'
'Mikhail Yu. Antipin'
'Stephen Barlow'
'Jean-Luc Brédas'
'Seth R. Marder'
_publ_section_title
;
 Comparative studies of the geometric and electronic properties of
 1,1-disubstituted-2,3,4,5-tetraphenylsiloles and
 1,1,2,2-tetramethyl-3,4,5,6-tetraphenyl-1,2-disila-3,5-cyclohexadiene
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3814
_journal_paper_doi               10.1039/b605343b
_journal_volume                  16
_journal_year                    2006
_chemical_formula_moiety         'C62 H52 Si2, CHCl3'
_chemical_formula_sum            'C63 H53 Cl3 Si2'
_chemical_formula_weight         972.58
_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                97.790(8)
_cell_angle_beta                 104.678(8)
_cell_angle_gamma                99.573(9)
_cell_formula_units_Z            2
_cell_length_a                   10.356(4)
_cell_length_b                   13.044(5)
_cell_length_c                   19.594(7)
_cell_measurement_reflns_used    708
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      2.47
_cell_volume                     2480.6(16)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.2249
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18367
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  0.9945
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.773
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.2242
_refine_ls_R_factor_gt           0.0704
_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)+(0.0231P)²+1.66P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                3945
_reflns_number_total             13000
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b605343b.txt
_cod_data_source_block           COMPOUND_II_CHLOROFORM_SOLVATE
_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_cell_volume        2480.6(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7203420
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
Si1 Si 0.54212(12) 0.76740(9) 0.08474(6) 0.0349(3) Uani 1 1 d . . .
Si1' Si 0.25957(12) 0.93375(9) 0.48572(7) 0.0397(3) Uani 1 1 d . . .
Cl3S Cl 0.67189(13) 0.67943(10) 0.40040(8) 0.0761(4) Uani 1 1 d . . .
Cl2S Cl 0.93470(15) 0.76515(12) 0.39355(10) 0.0975(6) Uani 1 1 d . . .
Cl1S Cl 0.89766(18) 0.59951(12) 0.47170(10) 0.1156(7) Uani 1 1 d . . .
C4 C 0.4189(4) 0.6884(3) -0.0498(2) 0.0308(9) Uani 1 1 d . . .
C3 C 0.5233(4) 0.7833(3) -0.0476(2) 0.0305(9) Uani 1 1 d . . .
C5' C 0.2050(4) 0.9455(3) 0.3906(2) 0.0339(10) Uani 1 1 d . . .
C52 C 0.3140(4) 0.4747(3) -0.0053(2) 0.0322(10) Uani 1 1 d . . .
H52A H 0.3666 0.4623 -0.0377 0.039 Uiso 1 1 calc R . .
C3' C 0.2615(4) 0.7749(3) 0.3910(2) 0.0335(10) Uani 1 1 d . . .
C21 C 0.7016(4) 0.9337(3) 0.0326(2) 0.0317(10) Uani 1 1 d . . .
C41 C 0.3328(4) 0.6241(3) -0.1191(2) 0.0306(9) Uani 1 1 d . . .
C26 C 0.6785(4) 1.0182(3) -0.0014(2) 0.0347(10) Uani 1 1 d . . .
H26A H 0.5949 1.0116 -0.0374 0.042 Uiso 1 1 calc R . .
C5 C 0.4097(4) 0.6683(3) 0.0144(2) 0.0297(9) Uani 1 1 d . . .
C2 C 0.5998(4) 0.8360(3) 0.0175(2) 0.0310(9) Uani 1 1 d . . .
C41' C 0.1656(4) 0.8324(3) 0.2712(2) 0.0320(10) Uani 1 1 d . . .
C22' C 0.2750(4) 0.7204(3) 0.5693(2) 0.0411(11) Uani 1 1 d . . .
H22A H 0.2022 0.7546 0.5728 0.049 Uiso 1 1 calc R . .
C31' C 0.2787(4) 0.6771(3) 0.3512(2) 0.0372(10) Uani 1 1 d . . .
C53 C 0.2326(4) 0.3912(3) 0.0079(2) 0.0375(10) Uani 1 1 d . . .
H53A H 0.2291 0.3213 -0.0150 0.045 Uiso 1 1 calc R . .
C4' C 0.2104(4) 0.8558(3) 0.3504(2) 0.0337(10) Uani 1 1 d . . .
C42' C 0.0687(4) 0.7438(3) 0.2324(2) 0.0364(10) Uani 1 1 d . . .
H42A H 0.0327 0.6941 0.2576 0.044 Uiso 1 1 calc R . .
C42 C 0.3885(4) 0.5764(3) -0.1689(2) 0.0372(10) Uani 1 1 d . . .
H42B H 0.4848 0.5849 -0.1585 0.045 Uiso 1 1 calc R . .
C51' C 0.1441(4) 1.0308(3) 0.3628(2) 0.0348(10) Uani 1 1 d . . .
C43' C 0.0233(4) 0.7251(3) 0.1598(2) 0.0389(11) Uani 1 1 d . . .
H43A H -0.0449 0.6642 0.1349 0.047 Uiso 1 1 calc R . .
C51 C 0.3221(4) 0.5768(3) 0.0272(2) 0.0322(10) Uani 1 1 d . . .
C31 C 0.5341(4) 0.8113(3) -0.1169(2) 0.0332(10) Uani 1 1 d . . .
C22 C 0.8236(4) 0.9471(3) 0.0853(2) 0.0406(11) Uani 1 1 d . . .
H22B H 0.8408 0.8915 0.1107 0.049 Uiso 1 1 calc R . .
C25 C 0.7739(4) 1.1107(3) 0.0157(2) 0.0371(10) Uani 1 1 d . . .
H25A H 0.7561 1.1678 -0.0081 0.045 Uiso 1 1 calc R . .
C35 C 0.4353(5) 0.8551(3) -0.2297(2) 0.0443(12) Uani 1 1 d . . .
H35A H 0.3600 0.8723 -0.2618 0.053 Uiso 1 1 calc R . .
C32 C 0.6516(4) 0.8097(3) -0.1367(2) 0.0412(11) Uani 1 1 d . . .
H32A H 0.7283 0.7953 -0.1040 0.049 Uiso 1 1 calc R . .
C46' C 0.2175(4) 0.9019(3) 0.2320(2) 0.0364(10) Uani 1 1 d . . .
H46A H 0.2852 0.9634 0.2565 0.044 Uiso 1 1 calc R . .
C54 C 0.1554(4) 0.4079(3) 0.0542(2) 0.0420(11) Uani 1 1 d . . .
H54A H 0.0987 0.3496 0.0636 0.050 Uiso 1 1 calc R . .
C46 C 0.1938(4) 0.6100(3) -0.1360(2) 0.0411(11) Uani 1 1 d . . .
H46B H 0.1530 0.6419 -0.1027 0.049 Uiso 1 1 calc R . .
C23 C 0.9206(4) 1.0391(3) 0.1015(2) 0.0467(12) Uani 1 1 d . . .
H23A H 1.0054 1.0458 0.1365 0.056 Uiso 1 1 calc R . .
C56 C 0.2441(4) 0.5905(3) 0.0736(2) 0.0415(11) Uani 1 1 d . . .
H56A H 0.2490 0.6600 0.0976 0.050 Uiso 1 1 calc R . .
C2' C 0.2844(4) 0.7983(3) 0.4626(2) 0.0365(10) Uani 1 1 d . . .
C45' C 0.1726(4) 0.8828(3) 0.1588(2) 0.0415(11) Uani 1 1 d . . .
H45A H 0.2087 0.9315 0.1330 0.050 Uiso 1 1 calc R . .
C8 C 0.6625(4) 0.7246(3) 0.1576(2) 0.0392(11) Uani 1 1 d . . .
H8A H 0.6286 0.6535 0.1665 0.047 Uiso 1 1 calc R . .
H8B H 0.7565 0.7320 0.1530 0.047 Uiso 1 1 calc R . .
C43 C 0.3071(5) 0.5172(3) -0.2329(2) 0.0440(12) Uani 1 1 d . . .
H43B H 0.3472 0.4844 -0.2662 0.053 Uiso 1 1 calc R . .
C21' C 0.3347(4) 0.7329(3) 0.5146(2) 0.0412(11) Uani 1 1 d . . .
C25' C 0.4862(4) 0.6230(3) 0.5615(3) 0.0510(13) Uani 1 1 d . . .
H25B H 0.5602 0.5898 0.5589 0.061 Uiso 1 1 calc R . .
C55 C 0.1601(4) 0.5078(3) 0.0865(2) 0.0488(12) Uani 1 1 d . . .
H55A H 0.1054 0.5200 0.1178 0.059 Uiso 1 1 calc R . .
C52' C 0.0184(4) 1.0135(3) 0.3123(2) 0.0409(11) Uani 1 1 d . . .
H52B H -0.0299 0.9429 0.2922 0.049 Uiso 1 1 calc R . .
C6 C 0.5154(4) 0.8444(3) 0.1650(2) 0.0406(11) Uani 1 1 d . . .
H6A H 0.5240 0.9210 0.1645 0.049 Uiso 1 1 calc R . .
H6B H 0.4307 0.8146 0.1763 0.049 Uiso 1 1 calc R . .
C8' C 0.1644(4) 0.9687(3) 0.5497(2) 0.0470(12) Uani 1 1 d . . .
H8'A H 0.1122 1.0241 0.5380 0.056 Uiso 1 1 calc R . .
H8'B H 0.1067 0.9071 0.5595 0.056 Uiso 1 1 calc R . .
C6' C 0.3966(4) 1.0251(3) 0.5584(2) 0.0466(12) Uani 1 1 d . . .
H6'A H 0.4811 0.9979 0.5735 0.056 Uiso 1 1 calc R . .
H6'B H 0.4170 1.0981 0.5494 0.056 Uiso 1 1 calc R . .
C34 C 0.5524(5) 0.8514(3) -0.2496(2) 0.0510(13) Uani 1 1 d . . .
H34A H 0.5576 0.8644 -0.2955 0.061 Uiso 1 1 calc R . .
C36 C 0.4253(4) 0.8345(3) -0.1650(2) 0.0420(11) Uani 1 1 d . . .
H36A H 0.3426 0.8362 -0.1527 0.050 Uiso 1 1 calc R . .
C44 C 0.1693(5) 0.5049(3) -0.2493(2) 0.0454(12) Uani 1 1 d . . .
H44A H 0.1133 0.4650 -0.2944 0.054 Uiso 1 1 calc R . .
C26' C 0.4411(4) 0.6840(3) 0.5118(2) 0.0449(11) Uani 1 1 d . . .
H26B H 0.4845 0.6923 0.4751 0.054 Uiso 1 1 calc R . .
C44' C 0.0766(4) 0.7951(3) 0.1222(2) 0.0418(11) Uani 1 1 d . . .
H44B H 0.0466 0.7821 0.0713 0.050 Uiso 1 1 calc R . .
C54' C 0.0302(6) 1.1968(4) 0.3197(3) 0.0608(14) Uani 1 1 d . . .
H54B H -0.0101 1.2538 0.3057 0.073 Uiso 1 1 calc R . .
C24' C 0.4241(5) 0.6106(3) 0.6144(3) 0.0529(13) Uani 1 1 d . . .
H24A H 0.4543 0.5678 0.6483 0.063 Uiso 1 1 calc R . .
C56' C 0.2089(5) 1.1349(3) 0.3906(2) 0.0508(13) Uani 1 1 d . . .
H56B H 0.2942 1.1498 0.4265 0.061 Uiso 1 1 calc R . .
C33 C 0.6616(5) 0.8286(3) -0.2027(2) 0.0489(12) Uani 1 1 d . . .
H33A H 0.7435 0.8259 -0.2156 0.059 Uiso 1 1 calc R . .
C53' C -0.0376(5) 1.0951(4) 0.2907(2) 0.0498(12) Uani 1 1 d . . .
H53B H -0.1237 1.0812 0.2556 0.060 Uiso 1 1 calc R . .
C24 C 0.8947(4) 1.1208(3) 0.0671(2) 0.0470(12) Uani 1 1 d . . .
H24B H 0.9609 1.1851 0.0789 0.056 Uiso 1 1 calc R . .
C36' C 0.3584(4) 0.6815(4) 0.3038(2) 0.0492(12) Uani 1 1 d . . .
H36B H 0.4023 0.7483 0.2978 0.059 Uiso 1 1 calc R . .
C7 C 0.6427(5) 0.8158(4) 0.2093(2) 0.0638(14) Uani 1 1 d . . .
H7A H 0.7218 0.8761 0.2227 0.077 Uiso 1 1 calc R . .
H7B H 0.6282 0.7926 0.2533 0.077 Uiso 1 1 calc R . .
C45 C 0.1116(5) 0.5499(3) -0.2009(2) 0.0473(12) Uani 1 1 d . . .
H45B H 0.0151 0.5401 -0.2117 0.057 Uiso 1 1 calc R . .
C32' C 0.2168(4) 0.5793(3) 0.3585(2) 0.0519(13) Uani 1 1 d . . .
H32B H 0.1619 0.5742 0.3906 0.062 Uiso 1 1 calc R . .
C7' C 0.3020(5) 1.0100(4) 0.6069(2) 0.0618(14) Uani 1 1 d . . .
H7'A H 0.3251 0.9576 0.6376 0.074 Uiso 1 1 calc R . .
H7'B H 0.3039 1.0776 0.6373 0.074 Uiso 1 1 calc R . .
C33' C 0.2335(5) 0.4882(4) 0.3196(3) 0.0630(16) Uani 1 1 d . . .
H33B H 0.1908 0.4209 0.3254 0.076 Uiso 1 1 calc R . .
C23' C 0.3190(5) 0.6593(3) 0.6187(2) 0.0534(13) Uani 1 1 d . . .
H23B H 0.2764 0.6510 0.6558 0.064 Uiso 1 1 calc R . .
C34' C 0.3103(6) 0.4945(5) 0.2733(3) 0.0757(18) Uani 1 1 d . . .
H34B H 0.3193 0.4314 0.2461 0.091 Uiso 1 1 calc R . .
C55' C 0.1549(6) 1.2171(4) 0.3684(3) 0.0665(15) Uani 1 1 d . . .
H55B H 0.2040 1.2879 0.3868 0.080 Uiso 1 1 calc R . .
C35' C 0.3748(5) 0.5897(5) 0.2651(3) 0.0653(15) Uani 1 1 d . . .
H35B H 0.4304 0.5934 0.2332 0.078 Uiso 1 1 calc R . .
C1S C 0.8444(5) 0.7102(4) 0.4477(3) 0.0638(14) Uani 1 1 d . . .
H1SA H 0.8586 0.7635 0.4921 0.077 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'
Si Si 0.0817 0.0704 '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'
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
C5 Si1 C2 92.37(18) . . ?
C5 Si1 C6 125.72(18) . . ?
C2 Si1 C6 120.36(18) . . ?
C5 Si1 C8 120.38(17) . . ?
C2 Si1 C8 122.29(18) . . ?
C6 Si1 C8 79.41(18) . . ?
C5 Si1 C7 143.28(18) . . ?
C2 Si1 C7 124.29(18) . . ?
C6 Si1 C7 40.20(15) . . ?
C8 Si1 C7 40.61(15) . . ?
C2' Si1' C5' 92.11(19) . . ?
C2' Si1' C6' 116.83(19) . . ?
C5' Si1' C6' 127.10(19) . . ?
C2' Si1' C8' 122.21(19) . . ?
C5' Si1' C8' 122.97(19) . . ?
C6' Si1' C8' 79.27(19) . . ?
C2' Si1' C7' 119.23(18) . . ?
C5' Si1' C7' 148.66(18) . . ?
C6' Si1' C7' 40.84(16) . . ?
C8' Si1' C7' 40.73(16) . . ?
C5 C4 C41 124.1(3) . . ?
C5 C4 C3 115.4(3) . . ?
C41 C4 C3 120.5(3) . . ?
C2 C3 C31 125.6(4) . . ?
C2 C3 C4 116.8(4) . . ?
C31 C3 C4 117.6(3) . . ?
C4' C5' C51' 125.0(4) . . ?
C4' C5' Si1' 108.5(3) . . ?
C51' C5' Si1' 125.7(3) . . ?
C53 C52 C51 121.6(4) . . ?
C53 C52 H52A 119.2 . . ?
C51 C52 H52A 119.2 . . ?
C2' C3' C31' 125.5(4) . . ?
C2' C3' C4' 115.6(4) . . ?
C31' C3' C4' 118.9(4) . . ?
C22 C21 C26 117.5(4) . . ?
C22 C21 C2 120.1(3) . . ?
C26 C21 C2 122.3(4) . . ?
C46 C41 C42 117.9(4) . . ?
C46 C41 C4 120.3(4) . . ?
C42 C41 C4 121.8(4) . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
C4 C5 C51 126.2(4) . . ?
C4 C5 Si1 108.0(3) . . ?
C51 C5 Si1 125.4(3) . . ?
C3 C2 C21 126.3(4) . . ?
C3 C2 Si1 107.3(3) . . ?
C21 C2 Si1 126.3(3) . . ?
C42' C41' C46' 116.8(4) . . ?
C42' C41' C4' 122.6(3) . . ?
C46' C41' C4' 120.6(4) . . ?
C21' C22' C23' 121.2(4) . . ?
C21' C22' H22A 119.4 . . ?
C23' C22' H22A 119.4 . . ?
C36' C31' C32' 118.1(4) . . ?
C36' C31' C3' 120.1(4) . . ?
C32' C31' C3' 121.8(4) . . ?
C52 C53 C54 119.8(4) . . ?
C52 C53 H53A 120.1 . . ?
C54 C53 H53A 120.1 . . ?
C5' C4' C41' 124.5(4) . . ?
C5' C4' C3' 115.4(4) . . ?
C41' C4' C3' 120.1(4) . . ?
C43' C42' C41' 122.4(4) . . ?
C43' C42' H42A 118.8 . . ?
C41' C42' H42A 118.8 . . ?
C43 C42 C41 121.0(4) . . ?
C43 C42 H42B 119.5 . . ?
C41 C42 H42B 119.5 . . ?
C52' C51' C56' 116.6(4) . . ?
C52' C51' C5' 123.4(4) . . ?
C56' C51' C5' 119.8(4) . . ?
C42' C43' C44' 119.6(4) . . ?
C42' C43' H43A 120.2 . . ?
C44' C43' H43A 120.2 . . ?
C56 C51 C52 116.9(4) . . ?
C56 C51 C5 120.3(4) . . ?
C52 C51 C5 122.8(4) . . ?
C36 C31 C32 117.8(4) . . ?
C36 C31 C3 121.6(4) . . ?
C32 C31 C3 120.5(4) . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 H22B 119.3 . . ?
C23 C22 H22B 119.3 . . ?
C24 C25 C26 119.9(4) . . ?
C24 C25 H25A 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C36 C35 C34 121.1(4) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C33 C32 C31 121.8(4) . . ?
C33 C32 H32A 119.1 . . ?
C31 C32 H32A 119.1 . . ?
C45' C46' C41' 120.9(4) . . ?
C45' C46' H46A 119.6 . . ?
C41' C46' H46A 119.6 . . ?
C55 C54 C53 120.0(4) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C45 C46 C41 120.9(4) . . ?
C45 C46 H46B 119.5 . . ?
C41 C46 H46B 119.5 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C55 C56 C51 122.3(4) . . ?
C55 C56 H56A 118.8 . . ?
C51 C56 H56A 118.8 . . ?
C3' C2' C21' 126.4(4) . . ?
C3' C2' Si1' 108.1(3) . . ?
C21' C2' Si1' 125.2(3) . . ?
C46' C45' C44' 120.9(4) . . ?
C46' C45' H45A 119.6 . . ?
C44' C45' H45A 119.6 . . ?
C7 C8 Si1 87.2(3) . . ?
C7 C8 H8A 114.1 . . ?
Si1 C8 H8A 114.1 . . ?
C7 C8 H8B 114.1 . . ?
Si1 C8 H8B 114.1 . . ?
H8A C8 H8B 111.3 . . ?
C42 C43 C44 120.6(4) . . ?
C42 C43 H43B 119.7 . . ?
C44 C43 H43B 119.7 . . ?
C26' C21' C22' 117.9(4) . . ?
C26' C21' C2' 122.5(4) . . ?
C22' C21' C2' 119.6(4) . . ?
C26' C25' C24' 119.7(4) . . ?
C26' C25' H25B 120.1 . . ?
C24' C25' H25B 120.1 . . ?
C54 C55 C56 119.3(4) . . ?
C54 C55 H55A 120.3 . . ?
C56 C55 H55A 120.3 . . ?
C53' C52' C51' 121.6(4) . . ?
C53' C52' H52B 119.2 . . ?
C51' C52' H52B 119.2 . . ?
C7 C6 Si1 87.7(3) . . ?
C7 C6 H6A 114.0 . . ?
Si1 C6 H6A 114.0 . . ?
C7 C6 H6B 114.0 . . ?
Si1 C6 H6B 114.0 . . ?
H6A C6 H6B 111.2 . . ?
C7' C8' Si1' 87.8(3) . . ?
C7' C8' H8'A 114.0 . . ?
Si1' C8' H8'A 114.0 . . ?
C7' C8' H8'B 114.0 . . ?
Si1' C8' H8'B 114.0 . . ?
H8'A C8' H8'B 111.2 . . ?
C7' C6' Si1' 87.2(3) . . ?
C7' C6' H6'A 114.1 . . ?
Si1' C6' H6'A 114.1 . . ?
C7' C6' H6'B 114.1 . . ?
Si1' C6' H6'B 114.1 . . ?
H6'A C6' H6'B 111.3 . . ?
C33 C34 C35 119.2(4) . . ?
C33 C34 H34A 120.4 . . ?
C35 C34 H34A 120.4 . . ?
C35 C36 C31 120.7(4) . . ?
C35 C36 H36A 119.7 . . ?
C31 C36 H36A 119.7 . . ?
C45 C44 C43 119.7(4) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C25' C26' C21' 121.2(4) . . ?
C25' C26' H26B 119.4 . . ?
C21' C26' H26B 119.4 . . ?
C45' C44' C43' 119.4(4) . . ?
C45' C44' H44B 120.3 . . ?
C43' C44' H44B 120.3 . . ?
C55' C54' C53' 120.4(4) . . ?
C55' C54' H54B 119.8 . . ?
C53' C54' H54B 119.8 . . ?
C23' C24' C25' 120.2(4) . . ?
C23' C24' H24A 119.9 . . ?
C25' C24' H24A 119.9 . . ?
C55' C56' C51' 122.2(4) . . ?
C55' C56' H56B 118.9 . . ?
C51' C56' H56B 118.9 . . ?
C34 C33 C32 119.4(4) . . ?
C34 C33 H33A 120.3 . . ?
C32 C33 H33A 120.3 . . ?
C52' C53' C54' 119.8(5) . . ?
C52' C53' H53B 120.1 . . ?
C54' C53' H53B 120.1 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24B 119.8 . . ?
C25 C24 H24B 119.8 . . ?
C31' C36' C35' 121.0(5) . . ?
C31' C36' H36B 119.5 . . ?
C35' C36' H36B 119.5 . . ?
C8 C7 C6 102.2(3) . . ?
C8 C7 Si1 52.2(2) . . ?
C6 C7 Si1 52.1(2) . . ?
C8 C7 H7A 111.3 . . ?
C6 C7 H7A 111.3 . . ?
Si1 C7 H7A 113.1 . . ?
C8 C7 H7B 111.3 . . ?
C6 C7 H7B 111.3 . . ?
Si1 C7 H7B 137.7 . . ?
H7A C7 H7B 109.2 . . ?
C44 C45 C46 119.9(4) . . ?
C44 C45 H45B 120.0 . . ?
C46 C45 H45B 120.0 . . ?
C31' C32' C33' 120.6(5) . . ?
C31' C32' H32B 119.7 . . ?
C33' C32' H32B 119.7 . . ?
C8' C7' C6' 100.0(3) . . ?
C8' C7' Si1' 51.5(2) . . ?
C6' C7' Si1' 51.9(2) . . ?
C8' C7' H7'A 111.8 . . ?
C6' C7' H7'A 111.8 . . ?
Si1' C7' H7'A 110.0 . . ?
C8' C7' H7'B 111.8 . . ?
C6' C7' H7'B 111.8 . . ?
Si1' C7' H7'B 140.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C34' C33' C32' 120.3(5) . . ?
C34' C33' H33B 119.9 . . ?
C32' C33' H33B 119.9 . . ?
C24' C23' C22' 119.7(5) . . ?
C24' C23' H23B 120.1 . . ?
C22' C23' H23B 120.1 . . ?
C35' C34' C33' 121.0(6) . . ?
C35' C34' H34B 119.5 . . ?
C33' C34' H34B 119.5 . . ?
C54' C55' C56' 119.4(5) . . ?
C54' C55' H55B 120.3 . . ?
C56' C55' H55B 120.3 . . ?
C34' C35' C36' 119.0(6) . . ?
C34' C35' H35B 120.5 . . ?
C36' C35' H35B 120.5 . . ?
Cl1S C1S Cl3S 110.6(3) . . ?
Cl1S C1S Cl2S 111.3(3) . . ?
Cl3S C1S Cl2S 107.9(3) . . ?
Cl1S C1S H1SA 109.0 . . ?
Cl3S C1S H1SA 109.0 . . ?
Cl2S C1S H1SA 109.0 . . ?
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
Si1 C5 1.849(4) . ?
Si1 C2 1.854(4) . ?
Si1 C6 1.855(4) . ?
Si1 C8 1.858(4) . ?
Si1 C7 2.348(5) . ?
Si1' C2' 1.840(4) . ?
Si1' C5' 1.841(4) . ?
Si1' C6' 1.848(4) . ?
Si1' C8' 1.836(4) . ?
Si1' C7' 2.346(5) . ?
Cl3S C1S 1.742(5) . ?
Cl2S C1S 1.732(5) . ?
Cl1S C1S 1.710(5) . ?
C4 C5 1.344(5) . ?
C4 C41 1.474(5) . ?
C4 C3 1.489(5) . ?
C3 C2 1.340(5) . ?
C3 C31 1.479(5) . ?
C5' C4' 1.338(5) . ?
C5' C51' 1.470(5) . ?
C52 C53 1.358(5) . ?
C52 C51 1.376(5) . ?
C52 H52A 0.9500 . ?
C3' C2' 1.346(5) . ?
C3' C31' 1.464(5) . ?
C3' C4' 1.492(5) . ?
C21 C22 1.382(5) . ?
C21 C26 1.387(5) . ?
C21 C2 1.454(5) . ?
C41 C46 1.368(5) . ?
C41 C42 1.382(5) . ?
C26 C25 1.368(5) . ?
C26 H26A 0.9500 . ?
C5 C51 1.464(5) . ?
C41' C42' 1.382(5) . ?
C41' C46' 1.392(5) . ?
C41' C4' 1.474(5) . ?
C22' C21' 1.382(5) . ?
C22' C23' 1.373(5) . ?
C22' H22A 0.9500 . ?
C31' C36' 1.391(6) . ?
C31' C32' 1.372(5) . ?
C53 C54 1.372(5) . ?
C53 H53A 0.9500 . ?
C42' C43' 1.355(5) . ?
C42' H42A 0.9500 . ?
C42 C43 1.365(5) . ?
C42 H42B 0.9500 . ?
C51' C52' 1.382(5) . ?
C51' C56' 1.379(5) . ?
C43' C44' 1.378(5) . ?
C43' H43A 0.9500 . ?
C51 C56 1.375(5) . ?
C31 C36 1.379(5) . ?
C31 C32 1.371(5) . ?
C22 C23 1.372(5) . ?
C22 H22B 0.9500 . ?
C25 C24 1.366(5) . ?
C25 H25A 0.9500 . ?
C35 C36 1.357(5) . ?
C35 C34 1.370(6) . ?
C35 H35A 0.9500 . ?
C32 C33 1.374(5) . ?
C32 H32A 0.9500 . ?
C46' C45' 1.364(5) . ?
C46' H46A 0.9500 . ?
C54 C55 1.357(5) . ?
C54 H54A 0.9500 . ?
C46 C45 1.384(5) . ?
C46 H46B 0.9500 . ?
C23 C24 1.364(5) . ?
C23 H23A 0.9500 . ?
C56 C55 1.362(5) . ?
C56 H56A 0.9500 . ?
C2' C21' 1.466(5) . ?
C45' C44' 1.360(5) . ?
C45' H45A 0.9500 . ?
C8 C7 1.530(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C43 C44 1.358(5) . ?
C43 H43B 0.9500 . ?
C21' C26' 1.370(5) . ?
C25' C26' 1.379(5) . ?
C25' C24' 1.365(6) . ?
C25' H25B 0.9500 . ?
C55 H55A 0.9500 . ?
C52' C53' 1.361(5) . ?
C52' H52B 0.9500 . ?
C6 C7 1.517(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8' C7' 1.532(6) . ?
C8' H8'A 0.9900 . ?
C8' H8'B 0.9900 . ?
C6' C7' 1.536(6) . ?
C6' H6'A 0.9900 . ?
C6' H6'B 0.9900 . ?
C34 C33 1.368(6) . ?
C34 H34A 0.9500 . ?
C36 H36A 0.9500 . ?
C44 C45 1.361(6) . ?
C44 H44A 0.9500 . ?
C26' H26B 0.9500 . ?
C44' H44B 0.9500 . ?
C54' C55' 1.357(6) . ?
C54' C53' 1.364(6) . ?
C54' H54B 0.9500 . ?
C24' C23' 1.363(6) . ?
C24' H24A 0.9500 . ?
C56' C55' 1.361(6) . ?
C56' H56B 0.9500 . ?
C33 H33A 0.9500 . ?
C53' H53B 0.9500 . ?
C24 H24B 0.9500 . ?
C36' C35' 1.387(6) . ?
C36' H36B 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C45 H45B 0.9500 . ?
C32' C33' 1.384(6) . ?
C32' H32B 0.9500 . ?
C7' H7'A 0.9900 . ?
C7' H7'B 0.9900 . ?
C33' C34' 1.350(7) . ?
C33' H33B 0.9500 . ?
C23' H23B 0.9500 . ?
C34' C35' 1.360(7) . ?
C34' H34B 0.9500 . ?
C55' H55B 0.9500 . ?
C35' H35B 0.9500 . ?
C1S H1SA 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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C4 C3 C2 2.3(5) . . . . ?
C41 C4 C3 C2 -178.3(4) . . . . ?
C5 C4 C3 C31 -177.8(3) . . . . ?
C41 C4 C3 C31 1.5(5) . . . . ?
C2' Si1' C5' C4' -1.1(3) . . . . ?
C6' Si1' C5' C4' 125.4(3) . . . . ?
C8' Si1' C5' C4' -132.3(3) . . . . ?
C7' Si1' C5' C4' 179.8(3) . . . . ?
C2' Si1' C5' C51' 169.5(3) . . . . ?
C6' Si1' C5' C51' -64.0(4) . . . . ?
C8' Si1' C5' C51' 38.3(4) . . . . ?
C7' Si1' C5' C51' -9.6(6) . . . . ?
C5 C4 C41 C46 58.1(5) . . . . ?
C3 C4 C41 C46 -121.2(4) . . . . ?
C5 C4 C41 C42 -121.9(4) . . . . ?
C3 C4 C41 C42 58.8(5) . . . . ?
C22 C21 C26 C25 0.9(6) . . . . ?
C2 C21 C26 C25 177.5(4) . . . . ?
C41 C4 C5 C51 4.8(6) . . . . ?
C3 C4 C5 C51 -175.9(3) . . . . ?
C41 C4 C5 Si1 178.0(3) . . . . ?
C3 C4 C5 Si1 -2.7(4) . . . . ?
C2 Si1 C5 C4 2.0(3) . . . . ?
C6 Si1 C5 C4 132.7(3) . . . . ?
C8 Si1 C5 C4 -128.1(3) . . . . ?
C7 Si1 C5 C4 -174.8(3) . . . . ?
C2 Si1 C5 C51 175.3(3) . . . . ?
C6 Si1 C5 C51 -54.0(4) . . . . ?
C8 Si1 C5 C51 45.2(4) . . . . ?
C7 Si1 C5 C51 -1.5(5) . . . . ?
C31 C3 C2 C21 4.0(7) . . . . ?
C4 C3 C2 C21 -176.1(3) . . . . ?
C31 C3 C2 Si1 179.5(3) . . . . ?
C4 C3 C2 Si1 -0.6(4) . . . . ?
C22 C21 C2 C3 -139.3(4) . . . . ?
C26 C21 C2 C3 44.3(6) . . . . ?
C22 C21 C2 Si1 46.1(5) . . . . ?
C26 C21 C2 Si1 -130.4(4) . . . . ?
C5 Si1 C2 C3 -0.7(3) . . . . ?
C6 Si1 C2 C3 -135.3(3) . . . . ?
C8 Si1 C2 C3 127.9(3) . . . . ?
C7 Si1 C2 C3 176.9(3) . . . . ?
C5 Si1 C2 C21 174.8(3) . . . . ?
C6 Si1 C2 C21 40.2(4) . . . . ?
C8 Si1 C2 C21 -56.6(4) . . . . ?
C7 Si1 C2 C21 -7.6(4) . . . . ?
C2' C3' C31' C36' -127.4(4) . . . . ?
C4' C3' C31' C36' 54.7(5) . . . . ?
C2' C3' C31' C32' 53.3(6) . . . . ?
C4' C3' C31' C32' -124.7(4) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C51' C5' C4' C41' 5.0(6) . . . . ?
Si1' C5' C4' C41' 175.7(3) . . . . ?
C51' C5' C4' C3' -172.7(4) . . . . ?
Si1' C5' C4' C3' -2.0(4) . . . . ?
C42' C41' C4' C5' -123.8(4) . . . . ?
C46' C41' C4' C5' 54.4(6) . . . . ?
C42' C41' C4' C3' 53.8(5) . . . . ?
C46' C41' C4' C3' -128.0(4) . . . . ?
C2' C3' C4' C5' 5.6(5) . . . . ?
C31' C3' C4' C5' -176.3(4) . . . . ?
C2' C3' C4' C41' -172.3(3) . . . . ?
C31' C3' C4' C41' 5.9(5) . . . . ?
C46' C41' C42' C43' -1.3(6) . . . . ?
C4' C41' C42' C43' 176.9(4) . . . . ?
C46 C41 C42 C43 0.1(6) . . . . ?
C4 C41 C42 C43 -179.9(4) . . . . ?
C4' C5' C51' C52' 45.9(6) . . . . ?
Si1' C5' C51' C52' -123.2(4) . . . . ?
C4' C5' C51' C56' -138.3(4) . . . . ?
Si1' C5' C51' C56' 52.6(5) . . . . ?
C41' C42' C43' C44' 1.5(6) . . . . ?
C53 C52 C51 C56 0.1(6) . . . . ?
C53 C52 C51 C5 179.5(4) . . . . ?
C4 C5 C51 C56 -132.9(4) . . . . ?
Si1 C5 C51 C56 55.1(5) . . . . ?
C4 C5 C51 C52 47.7(6) . . . . ?
Si1 C5 C51 C52 -124.3(4) . . . . ?
C2 C3 C31 C36 -120.2(4) . . . . ?
C4 C3 C31 C36 59.9(5) . . . . ?
C2 C3 C31 C32 62.9(6) . . . . ?
C4 C3 C31 C32 -116.9(4) . . . . ?
C26 C21 C22 C23 -2.3(6) . . . . ?
C2 C21 C22 C23 -178.9(4) . . . . ?
C21 C26 C25 C24 0.2(6) . . . . ?
C36 C31 C32 C33 -1.2(6) . . . . ?
C3 C31 C32 C33 175.7(4) . . . . ?
C42' C41' C46' C45' 0.8(6) . . . . ?
C4' C41' C46' C45' -177.5(4) . . . . ?
C52 C53 C54 C55 0.2(6) . . . . ?
C42 C41 C46 C45 -0.1(6) . . . . ?
C4 C41 C46 C45 179.9(4) . . . . ?
C21 C22 C23 C24 2.5(7) . . . . ?
C52 C51 C56 C55 -1.2(6) . . . . ?
C5 C51 C56 C55 179.3(4) . . . . ?
C31' C3' C2' C21' 2.2(7) . . . . ?
C4' C3' C2' C21' -179.8(4) . . . . ?
C31' C3' C2' Si1' 176.1(3) . . . . ?
C4' C3' C2' Si1' -6.0(4) . . . . ?
C5' Si1' C2' C3' 4.1(3) . . . . ?
C6' Si1' C2' C3' -130.0(3) . . . . ?
C8' Si1' C2' C3' 135.9(3) . . . . ?
C7' Si1' C2' C3' -176.5(3) . . . . ?
C5' Si1' C2' C21' 178.0(4) . . . . ?
C6' Si1' C2' C21' 44.0(4) . . . . ?
C8' Si1' C2' C21' -50.2(4) . . . . ?
C7' Si1' C2' C21' -2.5(4) . . . . ?
C41' C46' C45' C44' -0.5(6) . . . . ?
C5 Si1 C8 C7 -138.0(3) . . . . ?
C2 Si1 C8 C7 106.7(3) . . . . ?
C6 Si1 C8 C7 -12.7(3) . . . . ?
C41 C42 C43 C44 0.7(6) . . . . ?
C23' C22' C21' C26' -1.2(6) . . . . ?
C23' C22' C21' C2' 179.7(4) . . . . ?
C3' C2' C21' C26' 44.3(6) . . . . ?
Si1' C2' C21' C26' -128.5(4) . . . . ?
C3' C2' C21' C22' -136.5(4) . . . . ?
Si1' C2' C21' C22' 50.6(5) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C51 C56 C55 C54 1.9(7) . . . . ?
C56' C51' C52' C53' 0.6(6) . . . . ?
C5' C51' C52' C53' 176.5(4) . . . . ?
C5 Si1 C6 C7 132.7(3) . . . . ?
C2 Si1 C6 C7 -108.6(3) . . . . ?
C8 Si1 C6 C7 12.8(3) . . . . ?
C2' Si1' C8' C7' 98.8(3) . . . . ?
C5' Si1' C8' C7' -143.8(3) . . . . ?
C6' Si1' C8' C7' -16.3(3) . . . . ?
C2' Si1' C6' C7' -104.6(3) . . . . ?
C5' Si1' C6' C7' 139.7(3) . . . . ?
C8' Si1' C6' C7' 16.2(3) . . . . ?
C36 C35 C34 C33 -1.3(6) . . . . ?
C34 C35 C36 C31 1.2(6) . . . . ?
C32 C31 C36 C35 0.1(6) . . . . ?
C3 C31 C36 C35 -176.9(4) . . . . ?
C42 C43 C44 C45 -1.5(6) . . . . ?
C24' C25' C26' C21' 0.1(6) . . . . ?
C22' C21' C26' C25' 0.8(6) . . . . ?
C2' C21' C26' C25' 180.0(4) . . . . ?
C46' C45' C44' C43' 0.7(6) . . . . ?
C42' C43' C44' C45' -1.1(6) . . . . ?
C26' C25' C24' C23' -0.8(7) . . . . ?
C52' C51' C56' C55' -1.9(7) . . . . ?
C5' C51' C56' C55' -177.9(4) . . . . ?
C35 C34 C33 C32 0.1(6) . . . . ?
C31 C32 C33 C34 1.1(6) . . . . ?
C51' C52' C53' C54' -0.6(7) . . . . ?
C55' C54' C53' C52' 1.9(7) . . . . ?
C22 C23 C24 C25 -1.2(7) . . . . ?
C26 C25 C24 C23 -0.1(6) . . . . ?
C32' C31' C36' C35' 0.0(6) . . . . ?
C3' C31' C36' C35' -179.4(4) . . . . ?
Si1 C8 C7 C6 15.7(3) . . . . ?
Si1 C6 C7 C8 -15.7(3) . . . . ?
C5 Si1 C7 C8 74.7(4) . . . . ?
C2 Si1 C7 C8 -101.4(3) . . . . ?
C6 Si1 C7 C8 160.5(4) . . . . ?
C5 Si1 C7 C6 -85.8(4) . . . . ?
C2 Si1 C7 C6 98.1(3) . . . . ?
C8 Si1 C7 C6 -160.5(4) . . . . ?
C43 C44 C45 C46 1.5(6) . . . . ?
C41 C46 C45 C44 -0.7(6) . . . . ?
C36' C31' C32' C33' -0.1(6) . . . . ?
C3' C31' C32' C33' 179.3(4) . . . . ?
Si1' C8' C7' C6' 19.7(3) . . . . ?
Si1' C6' C7' C8' -19.5(3) . . . . ?
C2' Si1' C7' C8' -106.6(3) . . . . ?
C5' Si1' C7' C8' 72.3(4) . . . . ?
C6' Si1' C7' C8' 155.1(4) . . . . ?
C2' Si1' C7' C6' 98.3(3) . . . . ?
C5' Si1' C7' C6' -82.8(4) . . . . ?
C8' Si1' C7' C6' -155.1(4) . . . . ?
C31' C32' C33' C34' -0.6(7) . . . . ?
C25' C24' C23' C22' 0.5(7) . . . . ?
C21' C22' C23' C24' 0.5(7) . . . . ?
C32' C33' C34' C35' 1.4(8) . . . . ?
C53' C54' C55' C56' -3.1(8) . . . . ?
C51' C56' C55' C54' 3.1(8) . . . . ?
C33' C34' C35' C36' -1.5(7) . . . . ?
C31' C36' C35' C34' 0.8(7) . . . . ?
loop_
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1 ChemSpider 30653671
