#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/24/1502416.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_1502416
loop_
_publ_author_name
'Hasegawa, Masashi'
'Sone, Yasuto'
'Iwata, Seiya'
'Matsuzawa, Hideyo'
'Mazaki, Yasuhiro'
_publ_section_title
;
 Tetrathiafulvalenylallene: a new class of donor molecules having strong
 chiroptical properties in neutral and doped states.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              4688
_journal_page_last               4691
_journal_paper_doi               10.1021/ol201857f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         C31H24S12
_chemical_formula_sum            'C41.5 H35.5 S12'
_chemical_formula_weight         918.92
_chemical_melting_point          72-73&#x00C2;&#x00B0;C
_chemical_name_common            bis(TTF)allene
_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                93.4620(10)
_cell_angle_beta                 94.6030(10)
_cell_angle_gamma                101.4370(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9898(7)
_cell_length_b                   14.5484(10)
_cell_length_c                   15.5784(10)
_cell_measurement_temperature    173
_cell_volume                     2205.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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      173
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       '/f and /w 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  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0323
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12441
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.43
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_correction_T_min  0.8348
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             953
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constrain
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         9472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.8469P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1243
_reflns_number_gt                7534
_reflns_number_total             9472
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol201857f_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41.50 H35.50 S12'
_cod_database_code               1502416
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
C26B C 0.7057(5) 0.6123(3) 0.2130(5) 0.036(3) Uani 0.67(4) 1 d PG A 4
C31B C 0.6344(7) 0.5624(5) 0.1388(4) 0.055(3) Uani 0.67(4) 1 d PG A 4
H80 H 0.6191 0.5935 0.0897 0.066 Uiso 0.67(4) 1 calc PR A 4
C30B C 0.5860(7) 0.4659(5) 0.1381(7) 0.077(3) Uani 0.67(4) 1 d PG A 4
H81 H 0.5383 0.4325 0.0884 0.092 Uiso 0.67(4) 1 calc PR A 4
C29B C 0.6089(6) 0.4194(3) 0.2115(10) 0.094(4) Uani 0.67(4) 1 d PG A 4
H82 H 0.5765 0.3548 0.2110 0.113 Uiso 0.67(4) 1 calc PR A 4
C28B C 0.6802(8) 0.4693(6) 0.2857(10) 0.120(4) Uani 0.67(4) 1 d PG A 4
H83 H 0.6955 0.4381 0.3348 0.144 Uiso 0.67(4) 1 calc PR A 4
C27B C 0.7286(8) 0.5658(6) 0.2864(7) 0.078(3) Uani 0.67(4) 1 d PG A 4
H84 H 0.7763 0.5992 0.3361 0.093 Uiso 0.67(4) 1 calc PR A 4
C1 C 0.7540(2) 0.71665(17) 0.21545(16) 0.0293(5) Uani 1 1 d . . .
C3 C 0.6616(2) 0.82183(17) 0.33084(15) 0.0279(5) Uani 1 1 d . . .
C4 C 0.7462(2) 0.85304(17) 0.41288(15) 0.0294(5) Uani 1 1 d . A .
C5 C 0.7066(2) 0.88538(18) 0.48729(15) 0.0318(5) Uani 1 1 d . . .
H1 H 0.6156 0.8893 0.4917 0.038 Uiso 1 1 calc R A .
C6 C 0.9619(2) 0.88375(18) 0.52375(15) 0.0311(5) Uani 1 1 d . . .
C7 C 1.0838(3) 0.88223(19) 0.56544(15) 0.0321(5) Uani 1 1 d . A .
C8 C 1.2960(2) 0.81461(17) 0.60762(15) 0.0296(5) Uani 1 1 d . A .
C9 C 1.2547(2) 0.84317(17) 0.68310(15) 0.0299(5) Uani 1 1 d . A .
S1 S 0.92313(6) 0.85230(5) 0.41248(4) 0.03424(15) Uani 1 1 d . A .
S2 S 0.82878(6) 0.91989(5) 0.57524(4) 0.03567(16) Uani 1 1 d . A .
S3 S 1.21857(7) 0.84996(5) 0.51276(4) 0.03481(16) Uani 1 1 d . . .
S4 S 1.12573(7) 0.91048(5) 0.67730(4) 0.03478(15) Uani 1 1 d . . .
S5 S 1.43659(7) 0.76053(5) 0.59974(4) 0.03973(17) Uani 1 1 d . . .
S6 S 1.33964(7) 0.83509(5) 0.78412(4) 0.03936(16) Uani 1 1 d . . .
C10 C 1.3924(4) 0.6904(2) 0.4982(2) 0.0585(9) Uani 1 1 d . A .
H2 H 1.3093 0.6450 0.5012 0.088 Uiso 1 1 calc R . .
H3 H 1.4652 0.6586 0.4865 0.088 Uiso 1 1 calc R . .
H4 H 1.3793 0.7305 0.4528 0.088 Uiso 1 1 calc R . .
C11 C 1.2028(3) 0.7723(2) 0.83967(19) 0.0520(8) Uani 1 1 d . A .
H5 H 1.1330 0.8087 0.8439 0.078 Uiso 1 1 calc R . .
H6 H 1.2382 0.7618 0.8966 0.078 Uiso 1 1 calc R . .
H7 H 1.1644 0.7129 0.8082 0.078 Uiso 1 1 calc R . .
C12 C 0.8551(2) 0.75861(16) 0.15795(15) 0.0274(5) Uani 1 1 d . A .
C13 C 0.9198(3) 0.71352(17) 0.10216(16) 0.0317(5) Uani 1 1 d . . .
H8 H 0.9007 0.6482 0.0949 0.038 Uiso 1 1 calc R A .
S7 S 0.90140(6) 0.88201(4) 0.16751(4) 0.02918(14) Uani 1 1 d . . .
S8 S 1.03992(7) 0.77916(4) 0.04374(4) 0.03228(15) Uani 1 1 d . A .
C14 C 1.0269(2) 0.88845(16) 0.09373(15) 0.0262(5) Uani 1 1 d . A .
C15 C 1.1064(2) 0.97067(17) 0.07979(15) 0.0279(5) Uani 1 1 d . . .
S9 S 1.09200(7) 1.07695(4) 0.13427(4) 0.03591(16) Uani 1 1 d . A .
S10 S 1.23197(6) 0.98197(4) 0.00604(4) 0.03348(15) Uani 1 1 d . A .
C16 C 1.2348(3) 1.14512(18) 0.09290(18) 0.0377(6) Uani 1 1 d . . .
C17 C 1.3002(3) 1.10170(18) 0.03649(17) 0.0351(6) Uani 1 1 d . A .
S11A S 1.26981(19) 1.26628(7) 0.12086(9) 0.0480(5) Uani 0.877(6) 1 d P A 1
S12 S 1.44920(8) 1.15735(6) -0.00692(6) 0.0547(2) Uani 1 1 d . . .
C18 C 1.2797(5) 1.2674(3) 0.2353(3) 0.0887(14) Uani 1 1 d . . .
H9 H 1.2992 1.3313 0.2599 0.106 Uiso 0.877(6) 1 calc PR A 1
H10 H 1.3514 1.2365 0.2553 0.106 Uiso 0.877(6) 1 calc PR A 1
H11 H 1.1938 1.2351 0.2525 0.106 Uiso 0.877(6) 1 calc PR A 1
H12 H 1.3356 1.3236 0.2648 0.106 Uiso 0.123(6) 1 calc PR A 2
H13 H 1.2800 1.2158 0.2708 0.106 Uiso 0.123(6) 1 calc PR A 2
H14 H 1.1874 1.2764 0.2240 0.106 Uiso 0.123(6) 1 calc PR A 2
C19 C 1.4562(3) 1.0808(3) -0.10026(19) 0.0512(8) Uani 1 1 d . A .
H15 H 1.4608 1.0192 -0.0829 0.077 Uiso 1 1 calc R . .
H16 H 1.5360 1.1051 -0.1287 0.077 Uiso 1 1 calc R . .
H17 H 1.3754 1.0770 -0.1392 0.077 Uiso 1 1 calc R . .
C20 C 0.5275(2) 0.85146(18) 0.31461(15) 0.0298(5) Uani 1 1 d . A .
C21 C 0.5153(3) 0.94373(19) 0.33405(16) 0.0343(5) Uani 1 1 d . . .
H41 H 0.5900 0.9873 0.3610 0.041 Uiso 1 1 calc R A .
C22 C 0.3915(3) 0.9711(2) 0.31338(18) 0.0411(6) Uani 1 1 d . A .
H42 H 0.3849 1.0335 0.3251 0.049 Uiso 1 1 calc R . .
C23 C 0.2792(3) 0.9071(2) 0.27597(18) 0.0452(7) Uani 1 1 d . . .
H43 H 0.1965 0.9258 0.2633 0.054 Uiso 1 1 calc R A .
C24 C 0.2891(3) 0.8154(2) 0.25720(19) 0.0475(7) Uani 1 1 d . A .
H44 H 0.2129 0.7720 0.2321 0.057 Uiso 1 1 calc R . .
C25 C 0.4135(3) 0.7871(2) 0.27571(17) 0.0403(6) Uani 1 1 d . . .
H45 H 0.4201 0.7251 0.2620 0.048 Uiso 1 1 calc R A .
C26A C 0.7099(8) 0.6120(7) 0.2051(9) 0.045(8) Uani 0.33(4) 1 d PG A 3
C27A C 0.7428(6) 0.5587(6) 0.2718(8) 0.057(5) Uani 0.33(4) 1 d PG A 3
H85 H 0.7976 0.5878 0.3209 0.068 Uiso 0.33(4) 1 calc PR A 3
C28A C 0.6938(5) 0.4620(6) 0.2651(8) 0.062(5) Uiso 0.33(4) 1 d PG A 3
H86 H 0.7158 0.4263 0.3097 0.075 Uiso 0.33(4) 1 calc PR A 3
C29A C 0.6119(6) 0.4185(7) 0.1918(9) 0.069(6) Uani 0.33(4) 1 d PG A 3
H87 H 0.5791 0.3538 0.1873 0.083 Uiso 0.33(4) 1 calc PR A 3
C30A C 0.5791(8) 0.4718(8) 0.1251(9) 0.122(13) Uani 0.33(4) 1 d PG A 3
H88 H 0.5243 0.4428 0.0760 0.146 Uiso 0.33(4) 1 calc PR A 3
C31A C 0.6281(9) 0.5686(8) 0.1317(9) 0.088(11) Uani 0.33(4) 1 d PG A 3
H89 H 0.6061 0.6042 0.0871 0.106 Uiso 0.33(4) 1 calc PR A 3
S11B S 1.3298(13) 1.2488(7) 0.1607(11) 0.065(5) Uani 0.123(6) 1 d P A 2
C32A C 1.1357(5) 0.4281(3) 0.4069(3) 0.074(3) Uani 0.528(8) 1 d PG B 1
C33A C 1.2663(5) 0.4150(3) 0.4338(3) 0.075(3) Uani 0.528(8) 1 d PG B 1
H61 H 1.2780 0.3753 0.4771 0.091 Uiso 0.528(8) 1 calc PR B 1
C34A C 1.3793(4) 0.4614(3) 0.3959(3) 0.075(3) Uani 0.528(8) 1 d PG B 1
H62 H 1.4667 0.4526 0.4139 0.090 Uiso 0.528(8) 1 calc PR B 1
C35A C 1.3619(4) 0.5207(3) 0.3311(3) 0.069(2) Uani 0.528(8) 1 d PG B 1
H63 H 1.4375 0.5517 0.3058 0.083 Uiso 0.528(8) 1 calc PR B 1
C36A C 1.2313(5) 0.5338(3) 0.3042(3) 0.085(3) Uani 0.528(8) 1 d PG B 1
H64 H 1.2196 0.5735 0.2609 0.102 Uiso 0.528(8) 1 calc PR B 1
C37A C 1.1183(4) 0.4874(3) 0.3421(3) 0.235(18) Uani 0.528(8) 1 d PG B 1
H65 H 1.0309 0.4962 0.3242 0.281 Uiso 0.528(8) 1 calc PR B 1
C39 C 0.8952(6) 0.4414(3) 0.0324(4) 0.0873(15) Uani 1 1 d . . .
C40 C 1.0228(7) 0.4585(4) 0.0762(4) 0.0960(16) Uani 1 1 d . . .
C41 C 0.8713(6) 0.4817(3) -0.0435(4) 0.0913(14) Uani 1 1 d . . .
C42 C 0.7479(13) 0.4617(10) -0.0869(8) 0.125(4) Uani 0.50 1 d P . .
H77 H 0.6974 0.5089 -0.0713 0.188 Uiso 0.50 1 calc PR . .
H78 H 0.6996 0.4014 -0.0731 0.188 Uiso 0.50 1 calc PR . .
H79 H 0.7574 0.4605 -0.1478 0.188 Uiso 0.50 1 calc PR . .
C2 C 0.7067(2) 0.76960(17) 0.27207(16) 0.0301(5) Uani 1 1 d . A .
C38A C 1.0271(19) 0.3782(8) 0.4548(10) 0.113(5) Uani 0.528(8) 1 d P B 1
H66 H 0.9641 0.3328 0.4161 0.169 Uiso 0.528(8) 1 calc PR B 1
H67 H 0.9791 0.4224 0.4801 0.169 Uiso 0.528(8) 1 calc PR B 1
H68 H 1.0669 0.3466 0.4996 0.169 Uiso 0.528(8) 1 calc PR B 1
C33B C 1.2711(4) 0.4991(2) 0.3637(3) 0.095(4) Uani 0.472(8) 1 d PG B 5
H69 H 1.3326 0.5442 0.3390 0.114 Uiso 0.472(8) 1 calc PR B 5
C34B C 1.3191(5) 0.4333(3) 0.4123(2) 0.147(8) Uani 0.472(8) 1 d PG B 5
H70 H 1.4126 0.4341 0.4197 0.176 Uiso 0.472(8) 1 calc PR B 5
C35B C 1.2273(6) 0.3664(4) 0.4499(3) 0.145(7) Uani 0.472(8) 1 d PG B 5
H71 H 1.2592 0.3220 0.4820 0.174 Uiso 0.472(8) 1 calc PR B 5
C36B C 1.091(2) 0.3660(11) 0.4396(13) 0.172(13) Uani 0.472(8) 1 d PG B 5
H72 H 1.0304 0.3215 0.4655 0.207 Uiso 0.472(8) 1 calc PR B 5
C37B C 1.0401(11) 0.4308(9) 0.3910(11) 0.161(8) Uani 0.472(8) 1 d PG B 5
H73 H 0.9464 0.4293 0.3848 0.193 Uiso 0.472(8) 1 calc PR B 5
C32B C 1.1295(8) 0.4977(6) 0.3517(7) 0.059(3) Uani 0.472(8) 1 d PG B 5
C38B C 1.0890(19) 0.5776(13) 0.3013(13) 0.196(9) Uani 0.472(8) 1 d P B 5
H74 H 1.0170 0.5515 0.2568 0.294 Uiso 0.472(8) 1 calc PR B 5
H75 H 1.1672 0.6101 0.2756 0.294 Uiso 0.472(8) 1 calc PR B 5
H76 H 1.0575 0.6208 0.3400 0.294 Uiso 0.472(8) 1 calc PR B 5
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_3
C31B C26B C27B 120.0 .
C31B C26B C1 120.4(3) .
C27B C26B C1 119.6(3) .
C26B C31B C30B 120.0 .
C31B C30B C29B 120.0 .
C28B C29B C30B 120.0 .
C29B C28B C27B 120.0 .
C28B C27B C26B 120.0 .
C2 C1 C12 120.9(2) .
C2 C1 C26B 118.2(4) .
C12 C1 C26B 120.9(3) .
C2 C1 C26A 123.0(6) .
C12 C1 C26A 116.1(6) .
C26B C1 C26A 5.1(7) .
C2 C3 C4 119.3(2) .
C2 C3 C20 121.1(2) .
C4 C3 C20 119.6(2) .
C5 C4 C3 127.9(2) .
C5 C4 S1 115.96(19) .
C3 C4 S1 116.09(17) .
C4 C5 S2 118.76(19) .
C7 C6 S2 122.75(19) .
C7 C6 S1 122.75(19) .
S2 C6 S1 114.48(14) .
C6 C7 S3 122.51(19) .
C6 C7 S4 124.28(19) .
S3 C7 S4 113.20(14) .
C9 C8 S5 123.74(19) .
C9 C8 S3 116.91(19) .
S5 C8 S3 118.66(13) .
C8 C9 S6 123.89(19) .
C8 C9 S4 116.74(18) .
S6 C9 S4 118.43(14) .
C6 S1 C4 94.88(11) .
C5 S2 C6 94.78(12) .
C7 S3 C8 93.45(11) .
C7 S4 C9 93.47(11) .
C8 S5 C10 102.50(14) .
C9 S6 C11 101.69(14) .
C13 C12 C1 127.5(2) .
C13 C12 S7 116.59(18) .
C1 C12 S7 115.87(17) .
C12 C13 S8 118.82(19) .
C12 S7 C14 95.07(11) .
C13 S8 C14 94.84(11) .
C15 C14 S7 121.33(18) .
C15 C14 S8 124.11(18) .
S7 C14 S8 114.53(13) .
C14 C15 S9 121.95(18) .
C14 C15 S10 123.52(19) .
S9 C15 S10 114.53(13) .
C15 S9 C16 95.13(12) .
C15 S10 C17 95.05(12) .
C17 C16 S11A 125.0(2) .
C17 C16 S9 117.5(2) .
S11A C16 S9 117.25(16) .
C17 C16 S11B 119.4(4) .
S11A C16 S11B 29.3(6) .
S9 C16 S11B 117.2(3) .
C16 C17 S12 123.5(2) .
C16 C17 S10 117.25(19) .
S12 C17 S10 119.24(16) .
C16 S11A C18 100.41(18) .
C17 S12 C19 102.97(14) .
S11B C18 S11A 30.0(8) .
C21 C20 C25 118.9(2) .
C21 C20 C3 121.2(2) .
C25 C20 C3 119.9(2) .
C20 C21 C22 120.2(2) .
C23 C22 C21 120.6(3) .
C22 C23 C24 119.9(3) .
C23 C24 C25 120.3(3) .
C20 C25 C24 120.1(3) .
C27A C26A C31A 120.0 .
C27A C26A C1 119.7(4) .
C31A C26A C1 120.1(4) .
C26A C27A C28A 120.0 .
C29A C28A C27A 120.0 .
C30A C29A C28A 120.0 .
C29A C30A C31A 120.0 .
C30A C31A C26A 120.0 .
C18 S11B C16 116.4(5) .
C33A C32A C37A 120.0 .
C33A C32A C38A 114.2(8) .
C37A C32A C38A 125.8(7) .
C34A C33A C32A 120.0 .
C33A C34A C35A 120.0 .
C36A C35A C34A 120.0 .
C35A C36A C37A 120.0 .
C36A C37A C32A 120.0 .
C40 C39 C41 121.2(5) .
C39 C40 C41 118.8(5) 2_765
C42 C41 C39 120.5(8) .
C42 C41 C40 119.5(8) 2_765
C39 C41 C40 120.0(6) 2_765
C1 C2 C3 178.2(3) .
C34B C33B C32B 120.1(4) .
C35B C34B C33B 120.0 .
C34B C35B C36B 119.8(4) .
C35B C36B C37B 121.4(7) .
C32B C37B C36B 120.0 .
C37B C32B C33B 118.7(7) .
C37B C32B C38B 125.6(10) .
C33B C32B C38B 115.5(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C26B C31B 1.3900 .
C26B C27B 1.3900 .
C26B C1 1.496(5) .
C31B C30B 1.3900 .
C30B C29B 1.3900 .
C29B C28B 1.3900 .
C28B C27B 1.3900 .
C1 C2 1.313(3) .
C1 C12 1.470(3) .
C1 C26A 1.494(10) .
C3 C2 1.317(3) .
C3 C4 1.469(3) .
C3 C20 1.494(3) .
C4 C5 1.343(3) .
C4 S1 1.770(2) .
C5 S2 1.739(3) .
C6 C7 1.338(3) .
C6 S2 1.756(2) .
C6 S1 1.758(2) .
C7 S3 1.757(2) .
C7 S4 1.763(2) .
C8 C9 1.346(3) .
C8 S5 1.750(2) .
C8 S3 1.764(2) .
C9 S6 1.749(2) .
C9 S4 1.766(2) .
S5 C10 1.803(3) .
S6 C11 1.800(3) .
C12 C13 1.339(3) .
C12 S7 1.757(2) .
C13 S8 1.734(2) .
S7 C14 1.760(2) .
S8 C14 1.761(2) .
C14 C15 1.339(3) .
C15 S9 1.755(2) .
C15 S10 1.758(2) .
S9 C16 1.760(3) .
S10 C17 1.761(3) .
C16 C17 1.337(4) .
C16 S11A 1.748(3) .
C16 S11B 1.836(10) .
C17 S12 1.754(3) .
S11A C18 1.777(4) .
S12 C19 1.792(3) .
C18 S11B 1.336(11) .
C20 C21 1.389(4) .
C20 C25 1.392(4) .
C21 C22 1.392(4) .
C22 C23 1.372(4) .
C23 C24 1.372(4) .
C24 C25 1.399(4) .
C26A C27A 1.3900 .
C26A C31A 1.3900 .
C27A C28A 1.3900 .
C28A C29A 1.3900 .
C29A C30A 1.3900 .
C30A C31A 1.3900 .
C32A C33A 1.3900 .
C32A C37A 1.3900 .
C32A C38A 1.464(15) .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
C36A C37A 1.3900 .
C39 C40 1.366(7) .
C39 C41 1.376(7) .
C40 C41 1.382(7) 2_765
C41 C42 1.328(12) .
C41 C40 1.382(7) 2_765
C33B C34B 1.3900 .
C33B C32B 1.408(8) .
C34B C35B 1.3900 .
C35B C36B 1.36(2) .
C36B C37B 1.3900 .
C37B C32B 1.3900 .
C32B C38B 1.542(17) .
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_4
C27B C26B C31B C30B 0.0 .
C1 C26B C31B C30B -177.9(4) .
C26B C31B C30B C29B 0.0 .
C31B C30B C29B C28B 0.0 .
C30B C29B C28B C27B 0.0 .
C29B C28B C27B C26B 0.0 .
C31B C26B C27B C28B 0.0 .
C1 C26B C27B C28B 177.9(4) .
C31B C26B C1 C2 118.7(5) .
C27B C26B C1 C2 -59.2(5) .
C31B C26B C1 C12 -63.3(5) .
C27B C26B C1 C12 118.9(4) .
C31B C26B C1 C26A -42(3) .
C27B C26B C1 C26A 140(3) .
C2 C3 C4 C5 -162.0(3) .
C20 C3 C4 C5 19.3(4) .
C2 C3 C4 S1 20.7(3) .
C20 C3 C4 S1 -158.02(17) .
C3 C4 C5 S2 -178.9(2) .
S1 C4 C5 S2 -1.6(3) .
S2 C6 C7 S3 -177.70(14) .
S1 C6 C7 S3 0.8(4) .
S2 C6 C7 S4 3.1(4) .
S1 C6 C7 S4 -178.43(14) .
S5 C8 C9 S6 2.9(3) .
S3 C8 C9 S6 -167.48(14) .
S5 C8 C9 S4 171.56(14) .
S3 C8 C9 S4 1.2(3) .
C7 C6 S1 C4 170.7(2) .
S2 C6 S1 C4 -10.64(16) .
C5 C4 S1 C6 7.4(2) .
C3 C4 S1 C6 -174.99(19) .
C4 C5 S2 C6 -5.1(2) .
C7 C6 S2 C5 -171.4(2) .
S1 C6 S2 C5 9.96(17) .
C6 C7 S3 C8 -155.0(2) .
S4 C7 S3 C8 24.31(16) .
C9 C8 S3 C7 -15.5(2) .
S5 C8 S3 C7 173.68(16) .
C6 C7 S4 C9 155.5(3) .
S3 C7 S4 C9 -23.83(16) .
C8 C9 S4 C7 13.7(2) .
S6 C9 S4 C7 -176.99(16) .
C9 C8 S5 C10 153.0(2) .
S3 C8 S5 C10 -36.8(2) .
C8 C9 S6 C11 -126.3(2) .
S4 C9 S6 C11 65.17(18) .
C2 C1 C12 C13 174.5(3) .
C26B C1 C12 C13 -3.5(4) .
C26A C1 C12 C13 -5.6(4) .
C2 C1 C12 S7 -2.4(3) .
C26B C1 C12 S7 179.6(3) .
C26A C1 C12 S7 177.6(3) .
C1 C12 C13 S8 -177.79(19) .
S7 C12 C13 S8 -1.0(3) .
C13 C12 S7 C14 -1.6(2) .
C1 C12 S7 C14 175.65(18) .
C12 C13 S8 C14 2.9(2) .
C12 S7 C14 C15 -175.0(2) .
C12 S7 C14 S8 3.46(15) .
C13 S8 C14 C15 174.6(2) .
C13 S8 C14 S7 -3.83(15) .
S7 C14 C15 S9 0.4(3) .
S8 C14 C15 S9 -177.94(13) .
S7 C14 C15 S10 -179.18(13) .
S8 C14 C15 S10 2.5(3) .
C14 C15 S9 C16 173.8(2) .
S10 C15 S9 C16 -6.56(16) .
C14 C15 S10 C17 -172.7(2) .
S9 C15 S10 C17 7.64(16) .
C15 S9 C16 C17 2.4(3) .
C15 S9 C16 S11A 176.44(18) .
C15 S9 C16 S11B -150.5(7) .
S11A C16 C17 S12 9.8(4) .
S9 C16 C17 S12 -176.70(15) .
S11B C16 C17 S12 -24.4(8) .
S11A C16 C17 S10 -170.85(18) .
S9 C16 C17 S10 2.7(3) .
S11B C16 C17 S10 154.9(7) .
C15 S10 C17 C16 -6.2(2) .
C15 S10 C17 S12 173.17(16) .
C17 C16 S11A C18 -131.7(3) .
S9 C16 S11A C18 54.7(3) .
S11B C16 S11A C18 -43.0(6) .
C16 C17 S12 C19 -161.8(3) .
S10 C17 S12 C19 18.8(2) .
C16 S11A C18 S11B 66.7(7) .
C2 C3 C20 C21 -134.1(3) .
C4 C3 C20 C21 44.6(3) .
C2 C3 C20 C25 43.0(3) .
C4 C3 C20 C25 -138.4(2) .
C25 C20 C21 C22 -1.1(4) .
C3 C20 C21 C22 175.9(2) .
C20 C21 C22 C23 1.9(4) .
C21 C22 C23 C24 -1.2(4) .
C22 C23 C24 C25 -0.3(4) .
C21 C20 C25 C24 -0.3(4) .
C3 C20 C25 C24 -177.4(2) .
C23 C24 C25 C20 1.0(4) .
C2 C1 C26A C27A -65.9(4) .
C12 C1 C26A C27A 114.1(5) .
C26B C1 C26A C27A -46(3) .
C2 C1 C26A C31A 109.5(4) .
C12 C1 C26A C31A -70.5(3) .
C26B C1 C26A C31A 130(3) .
C31A C26A C27A C28A 0.0 .
C1 C26A C27A C28A 175.4(6) .
C26A C27A C28A C29A 0.0 .
C27A C28A C29A C30A 0.0 .
C28A C29A C30A C31A 0.0 .
C29A C30A C31A C26A 0.0 .
C27A C26A C31A C30A 0.0 .
C1 C26A C31A C30A -175.4(6) .
S11A C18 S11B C16 -73.9(11) .
C17 C16 S11B C18 -155.3(10) .
S11A C16 S11B C18 94.8(13) .
S9 C16 S11B C18 -2.9(16) .
C37A C32A C33A C34A 0.0 .
C38A C32A C33A C34A -177.5(7) .
C32A C33A C34A C35A 0.0 .
C33A C34A C35A C36A 0.0 .
C34A C35A C36A C37A 0.0 .
C35A C36A C37A C32A 0.0 .
C33A C32A C37A C36A 0.0 .
C38A C32A C37A C36A 177.2(8) .
C41 C39 C40 C41 0.6(8) 2_765
C40 C39 C41 C42 177.6(8) .
C40 C39 C41 C40 -0.6(8) 2_765
C12 C1 C2 C3 -105(8) .
C26B C1 C2 C3 73(8) .
C26A C1 C2 C3 75(8) .
C4 C3 C2 C1 24(8) .
C20 C3 C2 C1 -157(8) .
C32B C33B C34B C35B -0.5(6) .
C33B C34B C35B C36B -0.6(12) .
C34B C35B C36B C37B 1(2) .
C35B C36B C37B C32B 0(3) .
C36B C37B C32B C33B -1(2) .
C36B C37B C32B C38B -175.7(18) .
C34B C33B C32B C37B 1.4(15) .
C34B C33B C32B C38B 176.5(10) .
