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#$Date: 2016-03-22 11:19:20 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178894 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/23/4112313.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_4112313
loop_
_publ_author_name
'Tohru Nishinaga'
'Atsushi Wakamiya'
'Daisuke Yamazaki'
'Koichi Komatsu'
_publ_contact_author_address
;
    Institute for Chemical Research, Kyoto University, Gokasho, Uji, 
    Kyoto 611-0011, Japan. 
;
_publ_contact_author_email       ' komatsu@scl.kyoto-u.ac.jp'
_publ_contact_author_fax         ' +81-774-38-3178 '
_publ_contact_author_name        ' Koichi Komatsu '
_publ_contact_author_phone       ' +81-774-38-3172 '
_publ_section_title
;
 Crystal Structures and Spectroscopic Characterization of Radical Cations
 and Dications of Oligothiophenes Stabilized by Annelation with
 Bicyclo[2.2.2]octene Units: Sterically Segregated Cationic
 Oligothiophenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3163
_journal_page_last               3174
_journal_paper_doi               10.1021/ja039434v
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C30 H32 S3, F6 Sb, C H2 Cl2'
_chemical_formula_sum            'C31 H34 Cl2 F6 S3 Sb'
_chemical_formula_weight         809.41
_chemical_name_systematic
; 
4,5:4'',5''-Bis(bicyclo[2.2.2]octeno)-
3',4'-bicyclo[2.2.2]octano-2,2':5',2''-
terthiophene radical cation hexafluoroantimonate
;
_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_date             ' May 2 2003 '
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.644(5)
_cell_angle_beta                 100.024(5)
_cell_angle_gamma                98.039(5)
_cell_formula_units_Z            2
_cell_length_a                   9.653(5)
_cell_length_b                   12.687(5)
_cell_length_c                   13.237(5)
_cell_measurement_temperature    100(2)
_cell_volume                     1571.4(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  '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     0.71069
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7967
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_correction_T_min  0.7802
_exptl_absorpt_correction_type   empirical(SADABS)
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_description       prism
_exptl_crystal_F_000             814
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.884
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5337
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.370
_refine_ls_shift/su_mean         0.049
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1153P)²+6.9871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1856
_reflns_number_gt                4559
_reflns_number_total             5337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039434v_s2.cif
_cod_data_source_block           1(3T)+
_cod_database_code               4112313
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 0.5614(2) 1.21432(17) 0.64465(15) 0.0188(7) Uani 0.857(8) 1 d PDU A 1
C3 C 0.6669(10) 1.0709(8) 0.7493(7) 0.0222(18) Uani 0.857(8) 1 d PDU A 1
H3 H 0.7085 1.0097 0.7669 0.027 Uiso 0.857(8) 1 calc PR A 1
S11 S 0.6935(15) 1.0374(11) 0.7625(9) 0.016(4) Uiso 0.143(8) 1 d PD A 2
C53 C 0.580(6) 1.187(3) 0.6733(19) 0.030(16) Uiso 0.143(8) 1 d PDU A 2
H53 H 0.5466 1.2270 0.6193 0.036 Uiso 0.143(8) 1 calc PR A 2
S3 S 0.9544(2) 0.86373(17) 0.30333(16) 0.0198(7) Uani 0.865(8) 1 d PDU B 3
C10 C 0.7996(10) 0.7356(8) 0.3980(8) 0.0212(18) Uani 0.865(8) 1 d PDU B 3
H10 H 0.7365 0.7093 0.4411 0.025 Uiso 0.865(8) 1 calc PR B 3
S33 S 0.7759(16) 0.7164(11) 0.4251(12) 0.016(5) Uiso 0.135(8) 1 d PDU B 4
C60 C 0.940(4) 0.8328(17) 0.328(3) 0.003(10) Uiso 0.135(8) 1 d PDU B 4
H60 H 1.0017 0.8937 0.3165 0.003 Uiso 0.135(8) 1 calc PR B 4
Sb2 Sb 0.5000 0.5000 0.5000 0.0171(2) Uani 1 2 d S . .
Sb1 Sb 0.0000 1.0000 1.0000 0.0235(2) Uani 1 2 d S . .
S2 S 0.73174(18) 0.92382(12) 0.55709(12) 0.0205(4) Uani 1 1 d . . .
Cl2 Cl 0.8971(3) 0.66844(17) 0.86871(16) 0.0444(5) Uani 1 1 d . . .
Cl1 Cl 0.5859(3) 0.61877(18) 0.84789(16) 0.0462(5) Uani 1 1 d . . .
F4 F 0.5763(5) 0.6397(3) 0.5621(3) 0.0334(10) Uani 1 1 d . . .
F2 F 0.0977(5) 0.9379(4) 0.9058(3) 0.0433(12) Uani 1 1 d . . .
F6 F 0.5016(5) 0.5491(3) 0.3696(3) 0.0331(10) Uani 1 1 d . . .
F5 F 0.3157(4) 0.5321(4) 0.4966(4) 0.0367(10) Uani 1 1 d . . .
F1 F -0.1750(5) 0.9278(4) 0.9216(4) 0.0447(12) Uani 1 1 d . . .
F3 F 0.0177(5) 0.8818(4) 1.0763(3) 0.0366(10) Uani 1 1 d . . .
C2 C 0.6223(7) 1.1377(5) 0.8214(5) 0.0207(14) Uani 1 1 d DU . .
C6 C 0.7138(7) 1.0992(5) 0.4697(5) 0.0165(13) Uani 1 1 d . . .
C1 C 0.5606(7) 1.2179(5) 0.7730(5) 0.0199(14) Uani 1 1 d DU A .
C13 C 0.5067(7) 1.2961(6) 0.8412(5) 0.0242(15) Uani 1 1 d . . .
H13 H 0.4642 1.3517 0.8021 0.029 Uiso 1 1 calc R A .
C4 C 0.6461(6) 1.1001(4) 0.6494(5) 0.0150(12) Uani 1 1 d DU . .
C7 C 0.7737(7) 1.0346(5) 0.4050(5) 0.0179(13) Uani 1 1 d . . .
C19 C 0.6977(7) 1.2070(5) 0.4336(5) 0.0204(14) Uani 1 1 d . . .
H19 H 0.6563 1.2515 0.4829 0.024 Uiso 1 1 calc R . .
C16 C 0.6214(7) 1.1453(5) 0.9364(5) 0.0212(14) Uani 1 1 d . A .
H16 H 0.6654 1.0866 0.9693 0.025 Uiso 1 1 calc R . .
C14 C 0.6378(8) 1.3470(5) 0.9287(5) 0.0251(15) Uani 1 1 d . A .
H14A H 0.7099 1.3905 0.8981 0.030 Uiso 1 1 calc R . .
H14B H 0.6057 1.3946 0.9799 0.030 Uiso 1 1 calc R . .
C12 C 0.9496(7) 0.7287(5) 0.2833(5) 0.0200(13) Uani 1 1 d DU . .
C11 C 0.8626(7) 0.6681(5) 0.3356(5) 0.0219(14) Uani 1 1 d DU B .
C28 C 1.0287(8) 0.6660(6) 0.2170(5) 0.0247(15) Uani 1 1 d . B .
H28 H 1.0938 0.7138 0.1831 0.030 Uiso 1 1 calc R . .
C9 C 0.8381(7) 0.8441(5) 0.3907(5) 0.0183(13) Uani 1 1 d DU . .
C8 C 0.7900(7) 0.9335(5) 0.4399(5) 0.0193(13) Uani 1 1 d . B .
C24 C 0.9102(7) 1.1904(5) 0.3468(5) 0.0237(14) Uani 1 1 d . . .
H24A H 1.0038 1.1748 0.3805 0.028 Uiso 1 1 calc R . .
H24B H 0.9243 1.2291 0.2864 0.028 Uiso 1 1 calc R . .
C30 C 1.1105(7) 0.5967(5) 0.2891(6) 0.0246(15) Uani 1 1 d . . .
H30A H 1.1814 0.6438 0.3429 0.030 Uiso 1 1 calc R B .
H30B H 1.1626 0.5521 0.2488 0.030 Uiso 1 1 calc R . .
C17 C 0.7050(8) 1.2574(5) 0.9828(5) 0.0243(15) Uani 1 1 d . . .
H17A H 0.7039 1.2677 1.0576 0.029 Uiso 1 1 calc R A .
H17B H 0.8054 1.2617 0.9742 0.029 Uiso 1 1 calc R . .
C21 C 0.8496(7) 1.2615(5) 0.4236(6) 0.0249(15) Uani 1 1 d . . .
H21A H 0.8444 1.3327 0.3989 0.030 Uiso 1 1 calc R . .
H21B H 0.9135 1.2718 0.4920 0.030 Uiso 1 1 calc R . .
C22 C 0.8060(7) 1.0837(5) 0.3102(5) 0.0197(13) Uani 1 1 d . . .
H22 H 0.8468 1.0338 0.2653 0.024 Uiso 1 1 calc R . .
C29 C 0.9148(9) 0.5896(7) 0.1373(6) 0.0349(18) Uani 1 1 d . . .
H29A H 0.8623 0.6319 0.0885 0.042 Uiso 1 1 calc R B .
H29B H 0.9621 0.5409 0.0973 0.042 Uiso 1 1 calc R . .
C18 C 0.4658(7) 1.1429(6) 0.9522(5) 0.0247(15) Uani 1 1 d . . .
H18A H 0.4645 1.1564 1.0267 0.030 Uiso 1 1 calc R A .
H18B H 0.4103 1.0712 0.9265 0.030 Uiso 1 1 calc R . .
C20 C 0.6027(7) 1.1892(6) 0.3249(5) 0.0251(15) Uani 1 1 d . . .
H20A H 0.5996 1.2586 0.2960 0.030 Uiso 1 1 calc R . .
H20B H 0.5043 1.1582 0.3296 0.030 Uiso 1 1 calc R . .
C5 C 0.6876(7) 1.0532(5) 0.5604(5) 0.0174(13) Uani 1 1 d . A .
C25 C 0.8547(8) 0.5478(5) 0.3117(6) 0.0268(15) Uani 1 1 d . . .
H25 H 0.7875 0.5063 0.3489 0.032 Uiso 1 1 calc R B .
C15 C 0.3964(7) 1.2292(6) 0.8934(5) 0.0266(15) Uani 1 1 d . A .
H15A H 0.3609 1.2773 0.9423 0.032 Uiso 1 1 calc R . .
H15B H 0.3142 1.1941 0.8402 0.032 Uiso 1 1 calc R . .
C26 C 0.8091(8) 0.5229(6) 0.1918(6) 0.0336(18) Uani 1 1 d . B .
H26A H 0.8068 0.4457 0.1718 0.040 Uiso 1 1 calc R . .
H26B H 0.7122 0.5401 0.1697 0.040 Uiso 1 1 calc R . .
C23 C 0.6636(7) 1.1120(6) 0.2528(5) 0.0226(14) Uani 1 1 d . . .
H23A H 0.5939 1.0458 0.2304 0.027 Uiso 1 1 calc R . .
H23B H 0.6801 1.1465 0.1905 0.027 Uiso 1 1 calc R . .
C27 C 1.0083(7) 0.5234(5) 0.3410(5) 0.0234(14) Uani 1 1 d . B .
H27A H 1.0105 0.4474 0.3183 0.028 Uiso 1 1 calc R . .
H27B H 1.0396 0.5352 0.4168 0.028 Uiso 1 1 calc R . .
C31 C 0.7291(10) 0.6901(7) 0.8039(7) 0.048(2) Uani 1 1 d . . .
H31A H 0.7236 0.7675 0.8132 0.058 Uiso 1 1 calc R . .
H31B H 0.7201 0.6687 0.7292 0.058 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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
C1 S1 C4 90.3(3) . .
C2 C3 C4 115.1(8) . .
C2 S11 C4 84.3(6) . .
C4 C53 C1 123.3(16) . .
C12 S3 C9 89.7(3) . .
C9 C10 C11 113.9(9) . .
C11 S33 C9 85.5(7) . .
C9 C60 C12 119.3(15) . .
F5 Sb2 F5 180.000(1) 2_666 .
F5 Sb2 F6 89.71(19) 2_666 .
F5 Sb2 F6 90.29(19) . .
F5 Sb2 F6 90.29(19) 2_666 2_666
F5 Sb2 F6 89.71(19) . 2_666
F6 Sb2 F6 180.000(1) . 2_666
F5 Sb2 F4 89.8(2) 2_666 2_666
F5 Sb2 F4 90.2(2) . 2_666
F6 Sb2 F4 90.87(19) . 2_666
F6 Sb2 F4 89.13(19) 2_666 2_666
F5 Sb2 F4 90.2(2) 2_666 .
F5 Sb2 F4 89.8(2) . .
F6 Sb2 F4 89.13(19) . .
F6 Sb2 F4 90.87(19) 2_666 .
F4 Sb2 F4 180.0(2) 2_666 .
F2 Sb1 F2 180.000(3) . 2_577
F2 Sb1 F3 91.4(2) . 2_577
F2 Sb1 F3 88.6(2) 2_577 2_577
F2 Sb1 F3 88.6(2) . .
F2 Sb1 F3 91.4(2) 2_577 .
F3 Sb1 F3 180.000(2) 2_577 .
F2 Sb1 F1 89.9(2) . .
F2 Sb1 F1 90.1(2) 2_577 .
F3 Sb1 F1 89.7(2) 2_577 .
F3 Sb1 F1 90.3(2) . .
F2 Sb1 F1 90.1(2) . 2_577
F2 Sb1 F1 89.9(2) 2_577 2_577
F3 Sb1 F1 90.3(2) 2_577 2_577
F3 Sb1 F1 89.7(2) . 2_577
F1 Sb1 F1 180.000(1) . 2_577
C8 S2 C5 92.7(3) . .
C3 C2 C1 109.8(7) . .
C3 C2 C16 137.2(7) . .
C1 C2 C16 113.0(5) . .
C3 C2 S11 16.3(5) . .
C1 C2 S11 126.0(7) . .
C16 C2 S11 121.0(6) . .
C7 C6 C5 113.7(5) . .
C7 C6 C19 113.8(5) . .
C5 C6 C19 132.4(6) . .
C2 C1 C53 97.2(10) . .
C2 C1 C13 115.9(5) . .
C53 C1 C13 147.0(10) . .
C2 C1 S1 114.9(5) . .
C53 C1 S1 17.7(8) . .
C13 C1 S1 129.2(5) . .
C1 C13 C15 106.5(6) . .
C1 C13 C14 106.4(5) . .
C15 C13 C14 107.6(5) . .
C53 C4 C3 94.5(11) . .
C53 C4 C5 136.5(10) . .
C3 C4 C5 128.9(6) . .
C53 C4 S1 15.4(9) . .
C3 C4 S1 109.9(5) . .
C5 C4 S1 121.1(4) . .
C53 C4 S11 109.1(10) . .
C3 C4 S11 14.6(5) . .
C5 C4 S11 114.3(6) . .
S1 C4 S11 124.5(5) . .
C6 C7 C8 113.5(5) . .
C6 C7 C22 114.3(5) . .
C8 C7 C22 132.1(6) . .
C6 C19 C20 108.2(5) . .
C6 C19 C21 106.7(5) . .
C20 C19 C21 108.1(5) . .
C2 C16 C18 108.5(5) . .
C2 C16 C17 106.3(5) . .
C18 C16 C17 107.3(5) . .
C17 C14 C13 110.0(5) . .
C11 C12 C60 99.3(10) . .
C11 C12 C28 115.1(5) . .
C60 C12 C28 144.8(10) . .
C11 C12 S3 115.6(5) . .
C60 C12 S3 17.6(11) . .
C28 C12 S3 129.2(5) . .
C12 C11 C10 109.8(7) . .
C12 C11 C25 114.3(6) . .
C10 C11 C25 135.9(7) . .
C12 C11 S33 125.6(7) . .
C10 C11 S33 16.3(6) . .
C25 C11 S33 120.1(7) . .
C12 C28 C30 106.0(5) . .
C12 C28 C29 106.8(6) . .
C30 C28 C29 107.7(6) . .
C10 C9 C60 96.7(11) . .
C10 C9 C8 128.5(6) . .
C60 C9 C8 134.7(10) . .
C10 C9 S3 110.8(6) . .
C60 C9 S3 15.6(12) . .
C8 C9 S3 120.6(5) . .
C10 C9 S33 12.8(6) . .
C60 C9 S33 108.5(10) . .
C8 C9 S33 116.2(6) . .
S3 C9 S33 123.2(6) . .
C7 C8 C9 129.3(6) . .
C7 C8 S2 110.2(5) . .
C9 C8 S2 120.4(5) . .
C21 C24 C22 110.2(5) . .
C28 C30 C27 111.3(6) . .
C14 C17 C16 110.7(6) . .
C24 C21 C19 109.7(5) . .
C7 C22 C23 106.7(5) . .
C7 C22 C24 107.6(5) . .
C23 C22 C24 107.7(5) . .
C26 C29 C28 110.7(6) . .
C16 C18 C15 110.4(6) . .
C19 C20 C23 109.7(5) . .
C4 C5 C6 129.6(6) . .
C4 C5 S2 120.4(5) . .
C6 C5 S2 109.7(5) . .
C11 C25 C27 106.8(6) . .
C11 C25 C26 106.4(6) . .
C27 C25 C26 107.2(5) . .
C18 C15 C13 110.5(5) . .
C29 C26 C25 110.4(6) . .
C22 C23 C20 110.2(5) . .
C25 C27 C30 110.1(5) . .
Cl1 C31 Cl2 113.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.697(6) .
S1 C4 1.761(6) .
C3 C2 1.389(11) .
C3 C4 1.390(11) .
S11 C2 1.723(13) .
S11 C4 1.771(12) .
C53 C4 1.387(18) .
C53 C1 1.40(2) .
S3 C12 1.705(6) .
S3 C9 1.755(6) .
C10 C9 1.391(12) .
C10 C11 1.411(11) .
S33 C11 1.688(13) .
S33 C9 1.771(13) .
C60 C9 1.402(18) .
C60 C12 1.43(2) .
Sb2 F5 1.874(4) 2_666
Sb2 F5 1.874(4) .
Sb2 F6 1.884(4) .
Sb2 F6 1.884(4) 2_666
Sb2 F4 1.884(4) 2_666
Sb2 F4 1.884(4) .
Sb1 F2 1.877(4) .
Sb1 F2 1.877(4) 2_577
Sb1 F3 1.885(4) 2_577
Sb1 F3 1.885(4) .
Sb1 F1 1.891(5) .
Sb1 F1 1.891(5) 2_577
S2 C8 1.747(6) .
S2 C5 1.751(6) .
Cl2 C31 1.766(10) .
Cl1 C31 1.756(10) .
C2 C1 1.394(9) .
C2 C16 1.520(9) .
C6 C7 1.389(9) .
C6 C5 1.424(9) .
C6 C19 1.504(8) .
C1 C13 1.495(10) .
C13 C15 1.559(10) .
C13 C14 1.581(10) .
C4 C5 1.421(9) .
C7 C8 1.418(9) .
C7 C22 1.506(9) .
C19 C20 1.547(9) .
C19 C21 1.564(9) .
C16 C18 1.548(9) .
C16 C17 1.554(9) .
C14 C17 1.550(9) .
C12 C11 1.373(10) .
C12 C28 1.509(9) .
C11 C25 1.522(9) .
C28 C30 1.541(10) .
C28 C29 1.547(11) .
C9 C8 1.436(9) .
C24 C21 1.548(9) .
C24 C22 1.557(9) .
C30 C27 1.547(10) .
C22 C23 1.554(9) .
C29 C26 1.546(12) .
C18 C15 1.554(10) .
C20 C23 1.556(9) .
C25 C27 1.547(10) .
C25 C26 1.565(11) .
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
C3 C4 C5 C6 -155.5(8)
C7 C8 C9 C10 -149.4(8)
