#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/81/1518157.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_1518157
loop_
_publ_author_name
'Adachi, Kazuhiko'
'Hirao, Yasukazu'
'Matsumoto, Kouzou'
'Kubo, Takashi'
'Kurata, Hiroyuki'
_publ_section_title
;
 Synthesis of sexithiophene-bridged cage compound: a new class of
 three-dimensionally expanded oligothiophenes.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5870
_journal_page_last               5873
_journal_paper_doi               10.1021/ol5027816
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C106 H136 S12'
_chemical_formula_weight         1794.87
_chemical_name_common
;
Beta-ethano-linked bis(sexithienyl) cycle
;
_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                100.8821(15)
_cell_angle_beta                 113.4271(16)
_cell_angle_gamma                110.000(3)
_cell_formula_units_Z            1
_cell_length_a                   14.1021(9)
_cell_length_b                   14.4560(9)
_cell_length_c                   15.5321(16)
_cell_measurement_reflns_used    19474
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      54.98
_cell_measurement_theta_min      6.03
_cell_volume                     2529.1(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
;
Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku/Varimax Rapid/007HF'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25200
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1219P)²+0.0185P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.1938
_reflns_number_gt                8891
_reflns_number_total             11479
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5027816_si_001.cif
_cod_data_source_block           Cycle6T
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

 Adding full bibliography for 1518156--1518157.cif.
;
_cod_original_cell_volume        2529.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1518157
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 0.5130(2) 0.93962(17) 0.19503(17) 0.0510(6) Uani 1 1 d .
C2 C 0.5028(3) 0.9654(2) 0.1010(2) 0.0756(9) Uani 1 1 d .
H1 H 0.5421 0.9355 0.0734 0.113 Uiso 1 1 calc R
H2 H 0.5394 1.0426 0.1201 0.113 Uiso 1 1 calc R
H3 H 0.4203 0.9344 0.0497 0.113 Uiso 1 1 calc R
C3 C 0.4538(2) 0.9880(2) 0.2391(2) 0.0761(9) Uani 1 1 d .
H4 H 0.3721 0.9605 0.1874 0.114 Uiso 1 1 calc R
H5 H 0.4938 1.0655 0.2610 0.114 Uiso 1 1 calc R
H6 H 0.4573 0.9692 0.2973 0.114 Uiso 1 1 calc R
S1 S 0.31024(5) 0.74604(4) 0.06918(4) 0.04853(17) Uani 1 1 d .
C4 C 0.45419(19) 0.81928(16) 0.16467(15) 0.0441(5) Uani 1 1 d .
C5 C 0.4943(2) 0.75485(18) 0.20292(18) 0.0528(6) Uani 1 1 d .
H7 H 0.5717 0.7797 0.2560 0.063 Uiso 1 1 calc R
C6 C 0.4084(2) 0.64575(18) 0.15524(17) 0.0522(6) Uani 1 1 d .
H8 H 0.4232 0.5911 0.1738 0.063 Uiso 1 1 calc R
C7 C 0.30367(19) 0.62736(16) 0.08118(15) 0.0417(5) Uani 1 1 d .
S2 S 0.19352(5) 0.42377(4) 0.06529(4) 0.04373(16) Uani 1 1 d .
C8 C 0.19720(19) 0.52645(16) 0.02226(15) 0.0401(4) Uani 1 1 d .
C9 C 0.09186(18) 0.49529(16) -0.06403(15) 0.0385(4) Uani 1 1 d .
C10 C 0.00821(18) 0.38830(16) -0.09367(15) 0.0390(4) Uani 1 1 d .
C11 C 0.05083(18) 0.33918(16) -0.03032(15) 0.0412(4) Uani 1 1 d .
S3 S 0.02988(5) 0.22481(4) 0.08878(4) 0.04481(16) Uani 1 1 d .
C12 C -0.00776(19) 0.23531(16) -0.02863(16) 0.0413(4) Uani 1 1 d .
C13 C -0.09320(19) 0.13903(17) -0.10510(16) 0.0436(5) Uani 1 1 d .
H9 H -0.1257 0.1289 -0.1748 0.052 Uiso 1 1 calc R
C14 C -0.12852(18) 0.05626(16) -0.07084(16) 0.0406(4) Uani 1 1 d .
C15 C -0.06837(18) 0.09220(16) 0.03330(16) 0.0402(4) Uani 1 1 d .
C16 C -0.2090(2) -0.06080(17) -0.13185(17) 0.0480(5) Uani 1 1 d .
H10 H -0.1658 -0.0939 -0.1511 0.058 Uiso 1 1 calc R
H11 H -0.2742 -0.0696 -0.1950 0.058 Uiso 1 1 calc R
C17 C -0.2588(2) -0.1191(2) -0.07597(18) 0.0566(6) Uani 1 1 d .
H12 H -0.3258 -0.1077 -0.0810 0.068 Uiso 1 1 calc R
H13 H -0.2880 -0.1962 -0.1094 0.068 Uiso 1 1 calc R
S4 S -0.00104(5) 0.04847(4) 0.21182(4) 0.04280(16) Uani 1 1 d .
C18 C -0.08438(18) 0.02048(16) 0.08508(15) 0.0394(4) Uani 1 1 d .
C19 C -0.17080(18) -0.08307(17) 0.03427(16) 0.0435(5) Uani 1 1 d .
C20 C -0.16572(19) -0.14092(17) 0.09890(17) 0.0451(5) Uani 1 1 d .
H14 H -0.2178 -0.2141 0.0758 0.054 Uiso 1 1 calc R
C21 C -0.07901(18) -0.08190(16) 0.19754(16) 0.0399(4) Uani 1 1 d .
S5 S 0.09877(5) -0.02648(4) 0.38847(4) 0.04382(16) Uani 1 1 d .
C22 C -0.04142(17) -0.10820(15) 0.28729(15) 0.0397(4) Uani 1 1 d .
C23 C -0.10228(18) -0.18838(15) 0.31014(15) 0.0387(4) Uani 1 1 d .
C24 C -0.03347(18) -0.18377(15) 0.40936(15) 0.0394(4) Uani 1 1 d .
C25 C 0.07627(18) -0.09843(16) 0.46182(15) 0.0411(4) Uani 1 1 d .
S6 S 0.31279(5) -0.01100(5) 0.60076(4) 0.05511(18) Uani 1 1 d .
C26 C 0.16736(18) -0.06238(15) 0.56657(16) 0.0416(4) Uani 1 1 d .
C27 C 0.1567(2) -0.05951(19) 0.65022(17) 0.0513(5) Uani 1 1 d .
H15 H 0.0838 -0.0845 0.6480 0.062 Uiso 1 1 calc R
C28 C 0.2645(2) -0.0159(2) 0.74065(17) 0.0553(6) Uani 1 1 d .
H16 H 0.2709 -0.0079 0.8052 0.066 Uiso 1 1 calc R
C29 C 0.3577(2) 0.01341(16) 0.72694(16) 0.0466(5) Uani 1 1 d .
C30 C 0.06783(19) 0.56659(16) -0.11933(16) 0.0424(5) Uani 1 1 d .
H17 H 0.0957 0.6369 -0.0691 0.051 Uiso 1 1 calc R
H18 H -0.0175 0.5364 -0.1632 0.051 Uiso 1 1 calc R
C31 C 0.1250(2) 0.58255(18) -0.18497(17) 0.0460(5) Uani 1 1 d .
H19 H 0.2088 0.6032 -0.1439 0.055 Uiso 1 1 calc R
H20 H 0.0885 0.5145 -0.2421 0.055 Uiso 1 1 calc R
C32 C 0.1126(3) 0.6677(2) -0.2266(2) 0.0667(7) Uani 1 1 d .
H21 H 0.1416 0.7333 -0.1696 0.080 Uiso 1 1 calc R
H22 H 0.0288 0.6435 -0.2724 0.080 Uiso 1 1 calc R
C33 C 0.1777(4) 0.6947(3) -0.2845(3) 0.0888(11) Uani 1 1 d .
H23 H 0.1749 0.7579 -0.2989 0.107 Uiso 1 1 calc R
H24 H 0.2606 0.7145 -0.2399 0.107 Uiso 1 1 calc R
C34 C 0.1341(4) 0.6112(3) -0.3789(3) 0.1065(13) Uani 1 1 d .
H25 H 0.0511 0.5900 -0.4244 0.128 Uiso 1 1 calc R
H26 H 0.1394 0.5483 -0.3656 0.128 Uiso 1 1 calc R
C35 C 0.2047(6) 0.6485(5) -0.4316(5) 0.165(3) Uani 1 1 d .
H27 H 0.1865 0.7005 -0.4577 0.248 Uiso 1 1 calc R
H28 H 0.1840 0.5872 -0.4879 0.248 Uiso 1 1 calc R
H29 H 0.2882 0.6812 -0.3827 0.248 Uiso 1 1 calc R
C36 C -0.11463(19) 0.33554(17) -0.18098(16) 0.0440(5) Uani 1 1 d .
H30 H -0.1448 0.3882 -0.1832 0.053 Uiso 1 1 calc R
H31 H -0.1639 0.2777 -0.1691 0.053 Uiso 1 1 calc R
C37 C -0.1260(2) 0.2897(2) -0.28287(17) 0.0517(5) Uani 1 1 d .
H32 H -0.0791 0.2511 -0.2761 0.062 Uiso 1 1 calc R
H33 H -0.0933 0.3488 -0.3027 0.062 Uiso 1 1 calc R
C38 C -0.2510(3) 0.2145(3) -0.3664(2) 0.0861(10) Uani 1 1 d .
H34 H -0.2503 0.1882 -0.4297 0.103 Uiso 1 1 calc R
H35 H -0.2802 0.1525 -0.3487 0.103 Uiso 1 1 calc R
C39 C -0.3329(3) 0.2567(4) -0.3870(3) 0.0996(12) Uani 1 1 d .
H36 H -0.3058 0.3182 -0.4060 0.120 Uiso 1 1 calc R
H37 H -0.3357 0.2823 -0.3247 0.120 Uiso 1 1 calc R
C40 C -0.4588(4) 0.1716(5) -0.4746(3) 0.1321(19) Uani 1 1 d .
H38 H -0.4553 0.1454 -0.5364 0.159 Uiso 1 1 calc R
H39 H -0.4857 0.1105 -0.4551 0.159 Uiso 1 1 calc R
C41 C -0.5391(4) 0.2100(5) -0.4969(5) 0.169(3) Uani 1 1 d .
H40 H -0.5398 0.2401 -0.4352 0.253 Uiso 1 1 calc R
H41 H -0.6167 0.1519 -0.5477 0.253 Uiso 1 1 calc R
H42 H -0.5178 0.2654 -0.5235 0.253 Uiso 1 1 calc R
C42 C -0.22576(18) -0.27259(16) 0.23883(16) 0.0420(5) Uani 1 1 d .
H43 H -0.2684 -0.2434 0.1938 0.050 Uiso 1 1 calc R
H44 H -0.2642 -0.2928 0.2783 0.050 Uiso 1 1 calc R
C43 C -0.23323(19) -0.37182(16) 0.17414(16) 0.0462(5) Uani 1 1 d .
H45 H -0.2086 -0.3541 0.1254 0.055 Uiso 1 1 calc R
H46 H -0.1778 -0.3921 0.2188 0.055 Uiso 1 1 calc R
C44 C -0.3537(2) -0.46625(19) 0.11595(18) 0.0554(6) Uani 1 1 d .
H47 H -0.3567 -0.5196 0.0632 0.067 Uiso 1 1 calc R
H48 H -0.4115 -0.4426 0.0814 0.067 Uiso 1 1 calc R
C45 C -0.3876(3) -0.5184(2) 0.1826(2) 0.0699(8) Uani 1 1 d .
H49 H -0.3917 -0.4671 0.2314 0.084 Uiso 1 1 calc R
H50 H -0.3260 -0.5361 0.2219 0.084 Uiso 1 1 calc R
C46 C -0.5046(3) -0.6196(2) 0.1227(3) 0.0814(9) Uani 1 1 d .
H51 H -0.5247 -0.6456 0.1707 0.098 Uiso 1 1 calc R
H52 H -0.5659 -0.6024 0.0822 0.098 Uiso 1 1 calc R
C47 C -0.5036(3) -0.7077(2) 0.0521(3) 0.0793(9) Uani 1 1 d .
H53 H -0.4825 -0.6821 0.0050 0.119 Uiso 1 1 calc R
H54 H -0.5812 -0.7693 0.0138 0.119 Uiso 1 1 calc R
H55 H -0.4465 -0.7283 0.0921 0.119 Uiso 1 1 calc R
C48 C -0.07582(19) -0.26746(16) 0.44908(16) 0.0452(5) Uani 1 1 d .
H56 H -0.0067 -0.2657 0.5031 0.054 Uiso 1 1 calc R
H57 H -0.1182 -0.3378 0.3934 0.054 Uiso 1 1 calc R
C49 C -0.1551(2) -0.25921(18) 0.49153(18) 0.0514(5) Uani 1 1 d .
H58 H -0.1148 -0.1888 0.5467 0.062 Uiso 1 1 calc R
H59 H -0.2270 -0.2649 0.4374 0.062 Uiso 1 1 calc R
C50 C -0.1874(2) -0.3454(2) 0.5319(2) 0.0650(7) Uani 1 1 d .
H60 H -0.2270 -0.4153 0.4762 0.078 Uiso 1 1 calc R
H61 H -0.1148 -0.3396 0.5850 0.078 Uiso 1 1 calc R
C51 C -0.2650(3) -0.3432(3) 0.5756(2) 0.0749(8) Uani 1 1 d .
H62 H -0.3384 -0.3507 0.5221 0.090 Uiso 1 1 calc R
H63 H -0.2262 -0.2727 0.6303 0.090 Uiso 1 1 calc R
C52 C -0.2953(3) -0.4286(3) 0.6183(3) 0.0971(12) Uani 1 1 d .
H64 H -0.3355 -0.4991 0.5633 0.117 Uiso 1 1 calc R
H65 H -0.2218 -0.4220 0.6710 0.117 Uiso 1 1 calc R
C53 C -0.3696(4) -0.4248(5) 0.6627(3) 0.140(2) Uani 1 1 d .
H66 H -0.3322 -0.3544 0.7156 0.210 Uiso 1 1 calc R
H67 H -0.3802 -0.4791 0.6923 0.210 Uiso 1 1 calc R
H68 H -0.4457 -0.4383 0.6098 0.210 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
C4 C1 C3 109.8(2) . .
C4 C1 C29 109.72(18) . 2_666
C3 C1 C29 110.08(19) . 2_666
C4 C1 C2 109.27(19) . .
C3 C1 C2 109.4(2) . .
C29 C1 C2 108.6(2) 2_666 .
C1 C2 H1 109.5 . .
C1 C2 H2 109.5 . .
H1 C2 H2 109.5 . .
C1 C2 H3 109.5 . .
H1 C2 H3 109.5 . .
H2 C2 H3 109.5 . .
C1 C3 H4 109.5 . .
C1 C3 H5 109.5 . .
H4 C3 H5 109.5 . .
C1 C3 H6 109.5 . .
H4 C3 H6 109.5 . .
H5 C3 H6 109.5 . .
C4 S1 C7 92.98(10) . .
C5 C4 C1 130.9(2) . .
C5 C4 S1 110.32(16) . .
C1 C4 S1 118.69(16) . .
C4 C5 C6 113.1(2) . .
C4 C5 H7 123.4 . .
C6 C5 H7 123.4 . .
C7 C6 C5 113.9(2) . .
C7 C6 H8 123.0 . .
C5 C6 H8 123.0 . .
C6 C7 C8 127.3(2) . .
C6 C7 S1 109.67(16) . .
C8 C7 S1 122.95(17) . .
C8 S2 C11 92.40(10) . .
C9 C8 C7 131.88(19) . .
C9 C8 S2 110.99(15) . .
C7 C8 S2 117.11(16) . .
C8 C9 C10 112.68(18) . .
C8 C9 C30 123.75(18) . .
C10 C9 C30 123.57(18) . .
C11 C10 C9 112.70(18) . .
C11 C10 C36 123.07(19) . .
C9 C10 C36 124.18(18) . .
C10 C11 C12 130.2(2) . .
C10 C11 S2 111.23(15) . .
C12 C11 S2 118.36(15) . .
C15 S3 C12 91.57(10) . .
C13 C12 C11 131.80(19) . .
C13 C12 S3 110.45(15) . .
C11 C12 S3 117.74(15) . .
C12 C13 C14 114.07(18) . .
C12 C13 H9 123.0 . .
C14 C13 H9 123.0 . .
C15 C14 C13 111.24(18) . .
C15 C14 C16 119.50(18) . .
C13 C14 C16 128.89(19) . .
C14 C15 C18 121.09(19) . .
C14 C15 S3 112.67(15) . .
C18 C15 S3 126.10(16) . .
C14 C16 C17 113.66(19) . .
C14 C16 H10 108.8 . .
C17 C16 H10 108.8 . .
C14 C16 H11 108.8 . .
C17 C16 H11 108.8 . .
H10 C16 H11 107.7 . .
C19 C17 C16 113.00(19) . .
C19 C17 H12 109.0 . .
C16 C17 H12 109.0 . .
C19 C17 H13 109.0 . .
C16 C17 H13 109.0 . .
H12 C17 H13 107.8 . .
C18 S4 C21 91.91(10) . .
C19 C18 C15 121.58(19) . .
C19 C18 S4 111.91(15) . .
C15 C18 S4 126.49(16) . .
C18 C19 C20 111.93(19) . .
C18 C19 C17 119.14(19) . .
C20 C19 C17 128.85(19) . .
C21 C20 C19 113.98(19) . .
C21 C20 H14 123.0 . .
C19 C20 H14 123.0 . .
C20 C21 C22 132.60(19) . .
C20 C21 S4 110.22(15) . .
C22 C21 S4 117.18(15) . .
C25 S5 C22 92.35(10) . .
C23 C22 C21 130.47(19) . .
C23 C22 S5 110.86(15) . .
C21 C22 S5 118.59(15) . .
C22 C23 C24 112.60(17) . .
C22 C23 C42 124.31(18) . .
C24 C23 C42 123.08(17) . .
C25 C24 C23 112.80(18) . .
C25 C24 C48 124.11(19) . .
C23 C24 C48 123.01(18) . .
C24 C25 C26 128.97(19) . .
C24 C25 S5 111.32(15) . .
C26 C25 S5 119.66(15) . .
C29 S6 C26 92.94(11) . .
C27 C26 C25 128.8(2) . .
C27 C26 S6 109.70(16) . .
C25 C26 S6 121.47(16) . .
C26 C27 C28 113.5(2) . .
C26 C27 H15 123.2 . .
C28 C27 H15 123.2 . .
C29 C28 C27 113.8(2) . .
C29 C28 H16 123.1 . .
C27 C28 H16 123.1 . .
C28 C29 C1 129.2(2) . 2_666
C28 C29 S6 110.04(17) . .
C1 C29 S6 120.73(17) 2_666 .
C9 C30 C31 114.49(17) . .
C9 C30 H17 108.6 . .
C31 C30 H17 108.6 . .
C9 C30 H18 108.6 . .
C31 C30 H18 108.6 . .
H17 C30 H18 107.6 . .
C32 C31 C30 112.03(19) . .
C32 C31 H19 109.2 . .
C30 C31 H19 109.2 . .
C32 C31 H20 109.2 . .
C30 C31 H20 109.2 . .
H19 C31 H20 107.9 . .
C31 C32 C33 114.5(2) . .
C31 C32 H21 108.6 . .
C33 C32 H21 108.6 . .
C31 C32 H22 108.6 . .
C33 C32 H22 108.6 . .
H21 C32 H22 107.6 . .
C34 C33 C32 115.8(3) . .
C34 C33 H23 108.3 . .
C32 C33 H23 108.3 . .
C34 C33 H24 108.3 . .
C32 C33 H24 108.3 . .
H23 C33 H24 107.4 . .
C33 C34 C35 111.1(4) . .
C33 C34 H25 109.4 . .
C35 C34 H25 109.4 . .
C33 C34 H26 109.4 . .
C35 C34 H26 109.4 . .
H25 C34 H26 108.0 . .
C34 C35 H27 109.5 . .
C34 C35 H28 109.5 . .
H27 C35 H28 109.5 . .
C34 C35 H29 109.5 . .
H27 C35 H29 109.5 . .
H28 C35 H29 109.5 . .
C10 C36 C37 113.82(17) . .
C10 C36 H30 108.8 . .
C37 C36 H30 108.8 . .
C10 C36 H31 108.8 . .
C37 C36 H31 108.8 . .
H30 C36 H31 107.7 . .
C36 C37 C38 113.4(2) . .
C36 C37 H32 108.9 . .
C38 C37 H32 108.9 . .
C36 C37 H33 108.9 . .
C38 C37 H33 108.9 . .
H32 C37 H33 107.7 . .
C39 C38 C37 116.9(3) . .
C39 C38 H34 108.1 . .
C37 C38 H34 108.1 . .
C39 C38 H35 108.1 . .
C37 C38 H35 108.1 . .
H34 C38 H35 107.3 . .
C38 C39 C40 112.2(4) . .
C38 C39 H36 109.2 . .
C40 C39 H36 109.2 . .
C38 C39 H37 109.2 . .
C40 C39 H37 109.2 . .
H36 C39 H37 107.9 . .
C41 C40 C39 113.6(5) . .
C41 C40 H38 108.9 . .
C39 C40 H38 108.9 . .
C41 C40 H39 108.9 . .
C39 C40 H39 108.9 . .
H38 C40 H39 107.7 . .
C40 C41 H40 109.5 . .
C40 C41 H41 109.5 . .
H40 C41 H41 109.5 . .
C40 C41 H42 109.5 . .
H40 C41 H42 109.5 . .
H41 C41 H42 109.5 . .
C23 C42 C43 112.30(17) . .
C23 C42 H43 109.1 . .
C43 C42 H43 109.1 . .
C23 C42 H44 109.1 . .
C43 C42 H44 109.1 . .
H43 C42 H44 107.9 . .
C44 C43 C42 114.0(2) . .
C44 C43 H45 108.8 . .
C42 C43 H45 108.8 . .
C44 C43 H46 108.8 . .
C42 C43 H46 108.8 . .
H45 C43 H46 107.7 . .
C43 C44 C45 113.3(2) . .
C43 C44 H47 108.9 . .
C45 C44 H47 108.9 . .
C43 C44 H48 108.9 . .
C45 C44 H48 108.9 . .
H47 C44 H48 107.7 . .
C44 C45 C46 113.2(3) . .
C44 C45 H49 108.9 . .
C46 C45 H49 108.9 . .
C44 C45 H50 108.9 . .
C46 C45 H50 108.9 . .
H49 C45 H50 107.7 . .
C47 C46 C45 112.9(2) . .
C47 C46 H51 109.0 . .
C45 C46 H51 109.0 . .
C47 C46 H52 109.0 . .
C45 C46 H52 109.0 . .
H51 C46 H52 107.8 . .
C46 C47 H53 109.5 . .
C46 C47 H54 109.5 . .
H53 C47 H54 109.5 . .
C46 C47 H55 109.5 . .
H53 C47 H55 109.5 . .
H54 C47 H55 109.5 . .
C24 C48 C49 117.24(18) . .
C24 C48 H56 108.0 . .
C49 C48 H56 108.0 . .
C24 C48 H57 108.0 . .
C49 C48 H57 108.0 . .
H56 C48 H57 107.2 . .
C50 C49 C48 111.6(2) . .
C50 C49 H58 109.3 . .
C48 C49 H58 109.3 . .
C50 C49 H59 109.3 . .
C48 C49 H59 109.3 . .
H58 C49 H59 108.0 . .
C51 C50 C49 115.3(2) . .
C51 C50 H60 108.4 . .
C49 C50 H60 108.4 . .
C51 C50 H61 108.4 . .
C49 C50 H61 108.4 . .
H60 C50 H61 107.5 . .
C50 C51 C52 115.2(3) . .
C50 C51 H62 108.5 . .
C52 C51 H62 108.5 . .
C50 C51 H63 108.5 . .
C52 C51 H63 108.5 . .
H62 C51 H63 107.5 . .
C53 C52 C51 115.0(4) . .
C53 C52 H64 108.5 . .
C51 C52 H64 108.5 . .
C53 C52 H65 108.5 . .
C51 C52 H65 108.5 . .
H64 C52 H65 107.5 . .
C52 C53 H66 109.5 . .
C52 C53 H67 109.5 . .
H66 C53 H67 109.5 . .
C52 C53 H68 109.5 . .
H66 C53 H68 109.5 . .
H67 C53 H68 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C4 1.526(3) .
C1 C3 1.527(4) .
C1 C29 1.529(3) 2_666
C1 C2 1.538(4) .
C2 H1 0.9800 .
C2 H2 0.9800 .
C2 H3 0.9800 .
C3 H4 0.9800 .
C3 H5 0.9800 .
C3 H6 0.9800 .
S1 C4 1.728(2) .
S1 C7 1.736(2) .
C4 C5 1.358(3) .
C5 C6 1.429(3) .
C5 H7 0.9500 .
C6 C7 1.356(3) .
C6 H8 0.9500 .
C7 C8 1.458(3) .
S2 C8 1.733(2) .
S2 C11 1.733(2) .
C8 C9 1.392(3) .
C9 C10 1.431(3) .
C9 C30 1.502(3) .
C10 C11 1.385(3) .
C10 C36 1.503(3) .
C11 C12 1.457(3) .
S3 C15 1.717(2) .
S3 C12 1.738(2) .
C12 C13 1.375(3) .
C13 C14 1.416(3) .
C13 H9 0.9500 .
C14 C15 1.377(3) .
C14 C16 1.509(3) .
C15 C18 1.439(3) .
C16 C17 1.520(3) .
C16 H10 0.9900 .
C16 H11 0.9900 .
C17 C19 1.508(3) .
C17 H12 0.9900 .
C17 H13 0.9900 .
S4 C18 1.719(2) .
S4 C21 1.744(2) .
C18 C19 1.375(3) .
C19 C20 1.419(3) .
C20 C21 1.369(3) .
C20 H14 0.9500 .
C21 C22 1.456(3) .
S5 C25 1.729(2) .
S5 C22 1.733(2) .
C22 C23 1.387(3) .
C23 C24 1.431(3) .
C23 C42 1.499(3) .
C24 C25 1.376(3) .
C24 C48 1.510(3) .
C25 C26 1.459(3) .
S6 C29 1.722(2) .
S6 C26 1.727(2) .
C26 C27 1.361(3) .
C27 C28 1.412(3) .
C27 H15 0.9500 .
C28 C29 1.353(3) .
C28 H16 0.9500 .
C29 C1 1.529(3) 2_666
C30 C31 1.536(3) .
C30 H17 0.9900 .
C30 H18 0.9900 .
C31 C32 1.525(3) .
C31 H19 0.9900 .
C31 H20 0.9900 .
C32 C33 1.532(4) .
C32 H21 0.9900 .
C32 H22 0.9900 .
C33 C34 1.446(5) .
C33 H23 0.9900 .
C33 H24 0.9900 .
C34 C35 1.548(5) .
C34 H25 0.9900 .
C34 H26 0.9900 .
C35 H27 0.9800 .
C35 H28 0.9800 .
C35 H29 0.9800 .
C36 C37 1.516(3) .
C36 H30 0.9900 .
C36 H31 0.9900 .
C37 C38 1.520(4) .
C37 H32 0.9900 .
C37 H33 0.9900 .
C38 C39 1.438(5) .
C38 H34 0.9900 .
C38 H35 0.9900 .
C39 C40 1.572(6) .
C39 H36 0.9900 .
C39 H37 0.9900 .
C40 C41 1.378(6) .
C40 H38 0.9900 .
C40 H39 0.9900 .
C41 H40 0.9800 .
C41 H41 0.9800 .
C41 H42 0.9800 .
C42 C43 1.532(3) .
C42 H43 0.9900 .
C42 H44 0.9900 .
C43 C44 1.514(3) .
C43 H45 0.9900 .
C43 H46 0.9900 .
C44 C45 1.520(4) .
C44 H47 0.9900 .
C44 H48 0.9900 .
C45 C46 1.530(4) .
C45 H49 0.9900 .
C45 H50 0.9900 .
C46 C47 1.522(4) .
C46 H51 0.9900 .
C46 H52 0.9900 .
C47 H53 0.9800 .
C47 H54 0.9800 .
C47 H55 0.9800 .
C48 C49 1.532(3) .
C48 H56 0.9900 .
C48 H57 0.9900 .
C49 C50 1.513(3) .
C49 H58 0.9900 .
C49 H59 0.9900 .
C50 C51 1.506(4) .
C50 H60 0.9900 .
C50 H61 0.9900 .
C51 C52 1.523(4) .
C51 H62 0.9900 .
C51 H63 0.9900 .
C52 C53 1.476(5) .
C52 H64 0.9900 .
C52 H65 0.9900 .
C53 H66 0.9800 .
C53 H67 0.9800 .
C53 H68 0.9800 .
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
C3 C1 C4 C5 -112.9(3) . .
C29 C1 C4 C5 8.2(4) 2_666 .
C2 C1 C4 C5 127.1(3) . .
C3 C1 C4 S1 64.3(2) . .
C29 C1 C4 S1 -174.61(15) 2_666 .
C2 C1 C4 S1 -55.7(3) . .
C7 S1 C4 C5 0.25(19) . .
C7 S1 C4 C1 -177.50(19) . .
C1 C4 C5 C6 177.1(2) . .
S1 C4 C5 C6 -0.2(3) . .
C4 C5 C6 C7 0.1(3) . .
C5 C6 C7 C8 -176.6(2) . .
C5 C6 C7 S1 0.1(3) . .
C4 S1 C7 C6 -0.20(18) . .
C4 S1 C7 C8 176.66(18) . .
C6 C7 C8 C9 -169.0(2) . .
S1 C7 C8 C9 14.7(3) . .
C6 C7 C8 S2 13.1(3) . .
S1 C7 C8 S2 -163.18(12) . .
C11 S2 C8 C9 -0.83(16) . .
C11 S2 C8 C7 177.50(17) . .
C7 C8 C9 C10 -177.2(2) . .
S2 C8 C9 C10 0.8(2) . .
C7 C8 C9 C30 2.0(4) . .
S2 C8 C9 C30 -179.96(16) . .
C8 C9 C10 C11 -0.4(3) . .
C30 C9 C10 C11 -179.60(18) . .
C8 C9 C10 C36 176.95(18) . .
C30 C9 C10 C36 -2.3(3) . .
C9 C10 C11 C12 174.4(2) . .
C36 C10 C11 C12 -2.9(3) . .
C9 C10 C11 S2 -0.2(2) . .
C36 C10 C11 S2 -177.61(15) . .
C8 S2 C11 C10 0.61(16) . .
C8 S2 C11 C12 -174.77(17) . .
C10 C11 C12 C13 36.1(4) . .
S2 C11 C12 C13 -149.5(2) . .
C10 C11 C12 S3 -142.3(2) . .
S2 C11 C12 S3 32.1(2) . .
C15 S3 C12 C13 0.36(18) . .
C15 S3 C12 C11 179.08(18) . .
C11 C12 C13 C14 -178.9(2) . .
S3 C12 C13 C14 -0.5(3) . .
C12 C13 C14 C15 0.3(3) . .
C12 C13 C14 C16 -172.5(2) . .
C13 C14 C15 C18 -176.00(19) . .
C16 C14 C15 C18 -2.4(3) . .
C13 C14 C15 S3 0.0(2) . .
C16 C14 C15 S3 173.55(16) . .
C12 S3 C15 C14 -0.18(18) . .
C12 S3 C15 C18 175.5(2) . .
C15 C14 C16 C17 27.2(3) . .
C13 C14 C16 C17 -160.5(2) . .
C14 C16 C17 C19 -40.1(3) . .
C14 C15 C18 C19 -8.9(3) . .
S3 C15 C18 C19 175.76(18) . .
C14 C15 C18 S4 169.45(17) . .
S3 C15 C18 S4 -5.9(3) . .
C21 S4 C18 C19 1.98(18) . .
C21 S4 C18 C15 -176.5(2) . .
C15 C18 C19 C20 176.2(2) . .
S4 C18 C19 C20 -2.3(2) . .
C15 C18 C19 C17 -6.6(3) . .
S4 C18 C19 C17 174.82(18) . .
C16 C17 C19 C18 31.1(3) . .
C16 C17 C19 C20 -152.3(2) . .
C18 C19 C20 C21 1.6(3) . .
C17 C19 C20 C21 -175.3(2) . .
C19 C20 C21 C22 -178.9(2) . .
C19 C20 C21 S4 -0.1(3) . .
C18 S4 C21 C20 -1.08(18) . .
C18 S4 C21 C22 177.93(17) . .
C20 C21 C22 C23 -24.8(4) . .
S4 C21 C22 C23 156.5(2) . .
C20 C21 C22 S5 158.9(2) . .
S4 C21 C22 S5 -19.9(2) . .
C25 S5 C22 C23 -0.39(17) . .
C25 S5 C22 C21 176.63(17) . .
C21 C22 C23 C24 -177.6(2) . .
S5 C22 C23 C24 -1.1(2) . .
C21 C22 C23 C42 3.6(4) . .
S5 C22 C23 C42 -179.85(16) . .
C22 C23 C24 C25 2.5(3) . .
C42 C23 C24 C25 -178.73(19) . .
C22 C23 C24 C48 -174.52(19) . .
C42 C23 C24 C48 4.3(3) . .
C23 C24 C25 C26 174.7(2) . .
C48 C24 C25 C26 -8.4(4) . .
C23 C24 C25 S5 -2.7(2) . .
C48 C24 C25 S5 174.23(16) . .
C22 S5 C25 C24 1.80(17) . .
C22 S5 C25 C26 -175.89(18) . .
C24 C25 C26 C27 -39.2(4) . .
S5 C25 C26 C27 138.0(2) . .
C24 C25 C26 S6 142.8(2) . .
S5 C25 C26 S6 -40.0(2) . .
C29 S6 C26 C27 0.18(18) . .
C29 S6 C26 C25 178.50(18) . .
C25 C26 C27 C28 -177.8(2) . .
S6 C26 C27 C28 0.3(3) . .
C26 C27 C28 C29 -0.9(3) . .
C27 C28 C29 C1 -178.2(2) . 2_666
C27 C28 C29 S6 1.0(3) . .
C26 S6 C29 C28 -0.66(19) . .
C26 S6 C29 C1 178.62(18) . 2_666
C8 C9 C30 C31 76.2(3) . .
C10 C9 C30 C31 -104.7(2) . .
C9 C30 C31 C32 -171.6(2) . .
C30 C31 C32 C33 174.6(3) . .
C31 C32 C33 C34 67.0(4) . .
C32 C33 C34 C35 178.6(3) . .
C11 C10 C36 C37 -99.7(2) . .
C9 C10 C36 C37 83.2(3) . .
C10 C36 C37 C38 166.2(2) . .
C36 C37 C38 C39 58.3(4) . .
C37 C38 C39 C40 180.0(3) . .
C38 C39 C40 C41 -179.4(5) . .
C22 C23 C42 C43 91.0(2) . .
C24 C23 C42 C43 -87.7(2) . .
C23 C42 C43 C44 168.91(19) . .
C42 C43 C44 C45 -73.5(3) . .
C43 C44 C45 C46 -174.9(2) . .
C44 C45 C46 C47 63.9(4) . .
C25 C24 C48 C49 101.6(3) . .
C23 C24 C48 C49 -81.8(3) . .
C24 C48 C49 C50 -178.0(2) . .
C48 C49 C50 C51 179.7(2) . .
C49 C50 C51 C52 -178.7(3) . .
C50 C51 C52 C53 179.0(3) . .
