#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2007169
loop_
_publ_author_name
'Wang, S.'
'Brisse, F.'
'B\'elanger-Gari\'epy, F.'
'Donat-Bouillud, A.'
'Leclerc, M.'
_publ_section_title
;
 3',4''-Didecyl-2,2':5',2'':5'',2'''-quaterthiophene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              553
_journal_page_last               555
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C36 H50 S4'
_chemical_formula_sum            'C36 H50 S4'
_chemical_formula_weight         611.00
_chemical_name_systematic
;
3',4"-Didecyl-2,2';5',2";5",2"'-quaterthiophene
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'SHELXL96 (Sheldrick, 1996)'
_cell_angle_alpha                90.00
_cell_angle_beta                 109.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.149(11)
_cell_length_b                   5.4710(10)
_cell_length_c                   18.673(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     3481.8(19)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'NRC-2, NRC-2A (Ahmed et al., 1973)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in NRCVAX'
_computing_publication_material  'NRCVAX and SHELXL96'
_computing_structure_refinement
'NRCVAX (Gabe et al., 1989) and SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus xray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12272
_diffrn_reflns_theta_max         69.79
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        'no decay, variation 1.1'
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.66
_exptl_absorpt_correction_T_max  .74
_exptl_absorpt_correction_T_min  .42
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(ABSORP; Gabe et al., 1989)'
_exptl_crystal_colour            'translucent light-red'
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      1.16
_exptl_crystal_density_method    flotation_in_aqueous_ZnCl~2~
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.282
_refine_ls_extinction_coef       0.00042(8)
_refine_ls_extinction_method     'SHELXL96 (Sheldrick, 1996)'
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3308
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.132
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0861P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1404
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                2406
_reflns_number_total             3308
_reflns_threshold_expression     I>2\s(I)
_[local]_cod_data_source_file    fg1393.cif
_[local]_cod_data_source_block   global
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_original_cell_volume        3481.8(18)
_cod_database_code               2007169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 0.25980(10) 0.15820(10) 0.11890(10) 0.0554(2) Uani d D 1 . S
C2 0.26220(10) 0.2932(4) 0.03720(10) 0.0505(5) Uani d D 1 . C
C3 0.28910(10) 0.4780(4) 0.05430(10) 0.0544(6) Uani d D 1 . C
H3 0.2941 0.5730 0.0173 0.065 Uiso calc R 1 . H
C4 0.30870(10) 0.5134(4) 0.1331(2) 0.0502(5) Uani d D 1 . C
C5 0.29570(10) 0.3498(4) 0.1757(2) 0.0502(5) Uani d D 1 . C
S7_a 0.34040(10) 0.5001(3) 0.32140(10) 0.0739(4) Uani d PD 0.65 1 S
C8_a 0.3372(3) 0.3309(17) 0.3957(3) 0.072(2) Uani d PD 0.65 1 C
H8_a 0.3524 0.3635 0.4458 0.086 Uiso calc PR 0.65 1 H
C9_a 0.3114(4) 0.148(2) 0.3766(4) 0.076(2) Uani d PD 0.65 1 C
H9_a 0.3055 0.0449 0.4109 0.092 Uiso calc PR 0.65 1 H
C10_a 0.2942(4) 0.135(2) 0.2974(6) 0.112(5) Uani d PD 0.65 1 C
H10_a 0.2756 0.0169 0.2739 0.134 Uiso calc PR 0.65 1 H
C6_a 0.3066(2) 0.3079(14) 0.2563(3) 0.0423(15) Uani d PD 0.65 1 C
S7_b 0.2898(2) 0.0960(12) 0.2952(2) 0.0818(14) Uani d PD 0.35 2 S
C8_b 0.3176(6) 0.175(4) 0.3855(8) 0.072(5) Uiso d PD 0.35 2 C
H8_b 0.3166 0.0926 0.4284 0.087 Uiso calc PR 0.35 2 H
C9_b 0.3411(6) 0.368(4) 0.3885(8) 0.092(6) Uiso d PD 0.35 2 C
H9_b 0.3517 0.4640 0.4317 0.110 Uiso calc PR 0.35 2 H
C10_b 0.3481(3) 0.4119(17) 0.3178(6) 0.062(3) Uiso d PD 0.35 2 C
H10_b 0.3705 0.4716 0.3099 0.074 Uiso calc PR 0.35 2 H
C6_b 0.3121(5) 0.340(3) 0.2640(8) 0.062(5) Uiso d PD 0.35 2 C
C41 0.34040(10) 0.6994(4) 0.16550(10) 0.0558(6) Uani d . 1 . C
H41A 0.3636 0.6149 0.1978 0.067 Uiso calc R 1 . H
H41B 0.3319 0.8093 0.1977 0.067 Uiso calc R 1 . H
C42 0.35220(10) 0.8526(5) 0.10870(10) 0.0573(6) Uani d . 1 . C
H42A 0.3598 0.7452 0.0746 0.069 Uiso calc R 1 . H
H42B 0.3298 0.9481 0.0785 0.069 Uiso calc R 1 . H
C43 0.38600(10) 1.0230(5) 0.14780(10) 0.0632(6) Uani d . 1 . C
H43A 0.3779 1.1298 0.1814 0.076 Uiso calc R 1 . H
H43B 0.4078 0.9254 0.1792 0.076 Uiso calc R 1 . H
C44 0.40040(10) 1.1791(5) 0.0962(2) 0.0703(7) Uani d . 1 . C
H44A 0.3794 1.2862 0.0671 0.084 Uiso calc R 1 . H
H44B 0.4073 1.0744 0.0606 0.084 Uiso calc R 1 . H
C45 0.43560(10) 1.3317(5) 0.1389(2) 0.0741(8) Uani d . 1 . C
H45A 0.4279 1.4407 0.1725 0.089 Uiso calc R 1 . H
H45B 0.4556 1.2235 0.1705 0.089 Uiso calc R 1 . H
C46 0.45350(10) 1.4831(6) 0.0916(2) 0.0832(9) Uani d D 1 . C
H46A 0.4341 1.5994 0.0621 0.100 Uiso calc R 1 . H
H46B 0.4603 1.3768 0.0563 0.100 Uiso calc R 1 . H
C47 0.48990(10) 1.6212(7) 0.1386(2) 0.0920(10) Uani d D 1 . C
H47A_a 0.4832 1.7189 0.1758 0.110 Uiso calc PR 0.65 1 H
H47B_a 0.5094 1.5030 0.1662 0.110 Uiso calc PR 0.65 1 H
H47A_b 0.4815 1.7659 0.1589 0.110 Uiso calc PR 0.35 2 H
H47B_b 0.5041 1.5191 0.1814 0.110 Uiso calc PR 0.35 2 H
C48_a 0.50800(10) 1.7848(9) 0.0959(3) 0.0773(14) Uiso d PD 0.65 1 C
H48A_a 0.4892 1.9097 0.0703 0.093 Uiso calc PR 0.65 1 H
H48B_a 0.5142 1.6902 0.0574 0.093 Uiso calc PR 0.65 1 H
C49_a 0.5454(2) 1.9075(11) 0.1472(3) 0.0954(17) Uiso d PD 0.65 1 C
H49A_a 0.5569 1.8052 0.1915 0.115 Uiso calc PR 0.65 1 H
H49B_a 0.5384 2.0621 0.1647 0.115 Uiso calc PR 0.65 1 H
C50_a 0.5763(2) 1.9554(15) 0.1095(5) 0.140(3) Uiso d PD 0.65 1 C
H50A_a 0.5988 2.0331 0.1452 0.210 Uiso calc PR 0.65 1 H
H50B_a 0.5655 2.0600 0.0662 0.210 Uiso calc PR 0.65 1 H
H50C_a 0.5842 1.8032 0.0933 0.210 Uiso calc PR 0.65 1 H
C48_b 0.5178(3) 1.700(2) 0.0997(6) 0.0855(17) Uiso d PD 0.35 2 C
H48A_b 0.5045 1.8194 0.0615 0.103 Uiso calc PR 0.35 2 H
H48B_b 0.5230 1.5587 0.0728 0.103 Uiso calc PR 0.35 2 H
C49_b 0.5573(3) 1.8076(17) 0.1462(6) 0.0855(17) Uiso d PD 0.35 2 C
H49A_b 0.5779 1.6932 0.1472 0.103 Uiso calc PR 0.35 2 H
H49B_b 0.5579 1.8319 0.1981 0.103 Uiso calc PR 0.35 2 H
C50_b 0.5654(3) 2.0653(17) 0.1119(6) 0.0855(17) Uiso d PD 0.35 2 C
H50A_b 0.5921 2.1146 0.1375 0.128 Uiso calc PR 0.35 2 H
H50B_b 0.5480 2.1872 0.1193 0.128 Uiso calc PR 0.35 2 H
H50C_b 0.5612 2.0472 0.0586 0.128 Uiso calc PR 0.35 2 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0558(3) 0.0677(4) 0.0441(3) -0.0100(3) 0.0185(2) -0.0013(3)
C2 0.0480(12) 0.0621(14) 0.0414(11) -0.0017(10) 0.0148(9) -0.0016(10)
C3 0.0578(13) 0.0649(14) 0.0417(11) -0.0046(11) 0.0182(10) 0.0022(10)
C4 0.0486(12) 0.0601(14) 0.0425(10) -0.0028(10) 0.0159(9) -0.0001(10)
C5 0.0498(12) 0.0603(13) 0.0417(11) -0.0009(11) 0.0168(9) -0.0021(10)
S7_a 0.0933(9) 0.0822(10) 0.0417(5) -0.0100(8) 0.0167(5) -0.0010(6)
C8_a 0.079(4) 0.106(5) 0.0295(17) -0.016(3) 0.019(2) 0.001(2)
C9_a 0.100(6) 0.092(5) 0.040(2) -0.017(4) 0.027(3) 0.008(3)
C10_a 0.117(9) 0.125(10) 0.087(7) 0.001(7) 0.025(6) -0.024(6)
C6_a 0.044(3) 0.053(3) 0.0292(18) -0.010(2) 0.0115(15) -0.0043(18)
S7_b 0.112(3) 0.097(2) 0.0396(15) -0.019(2) 0.0294(17) 0.0058(14)
C41 0.0603(14) 0.0617(15) 0.0447(11) -0.0090(11) 0.0167(10) -0.0023(10)
C42 0.0593(14) 0.0660(15) 0.0476(11) -0.0082(12) 0.0190(10) -0.0018(11)
C43 0.0684(16) 0.0672(16) 0.0556(13) -0.0145(13) 0.0227(12) -0.0033(12)
C44 0.0749(17) 0.0757(18) 0.0630(15) -0.0137(14) 0.0266(13) 0.0006(13)
C45 0.0756(18) 0.0795(19) 0.0706(16) -0.0175(15) 0.0290(14) -0.0035(14)
C46 0.085(2) 0.095(2) 0.0731(17) -0.0257(17) 0.0314(16) -0.0007(17)
C47 0.093(2) 0.106(3) 0.0779(19) -0.035(2) 0.0309(17) -0.0059(19)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 S1 C5 . . 91.90(10) y
C3 C2 C2 . 7 128.5(3) ?
C3 C2 S1 . . 110.6(2) y
C2 C2 S1 7 . 120.9(2) y
C2 C3 C4 . . 114.5(2) ?
C2 C3 H3 . . 122.74 ?
C4 C3 H3 . . 122.74 ?
C5 C4 C3 . . 111.1(2) ?
C5 C4 C41 . . 124.7(2) y
C3 C4 C41 . . 124.2(2) y
C4 C5 C6_a . . 132.7(4) ?
C4 C5 C6_b . . 123.3(5) ?
C4 C5 S1 . . 111.8(2) y
C6_a C5 S1 . . 115.5(3) y
C6_b C5 S1 . . 124.9(5) y
C8_a S7_a C6_a . . 91.0(3) y
C9_a C8_a S7_a . . 115.0(4) y
C9_a C8_a H8_a . . 122.5 ?
S7_a C8_a H8_a . . 122.5 ?
C8_a C9_a C10_a . . 110.1(7) ?
C8_a C9_a H9_a . . 124.9 ?
C10_a C9_a H9_a . . 124.9 ?
C6_a C10_a C9_a . . 116.1(9) ?
C6_a C10_a H10_a . . 122.0 ?
C9_a C10_a H10_a . . 122.0 ?
C10_a C6_a C5 . . 131.5(7) ?
C10_a C6_a S7_a . . 107.7(6) y
C5 C6_a S7_a . . 120.8(4) y
C8_b S7_b C6_b . . 87.2(7) y
C9_b C8_b S7_b . . 113.3(12) y
C9_b C8_b H8_b . . 123.4 ?
S7_b C8_b H8_b . . 123.4 ?
C8_b C9_b C10_b . . 113.1(13) ?
C8_b C9_b H9_b . . 123.4 ?
C10_b C9_b H9_b . . 123.4 ?
C6_b C10_b C9_b . . 101.7(10) ?
C6_b C10_b H10_b . . 129.2 ?
C9_b C10_b H10_b . . 129.2 ?
C10_b C6_b C5 . . 132.9(11) ?
C10_b C6_b S7_b . . 113.0(9) y
C5 C6_b S7_b . . 108.8(7) y
C4 C41 C42 . . 116.49(18) ?
C4 C41 H41A . . 108.17 ?
C42 C41 H41A . . 108.17 ?
C4 C41 H41B . . 108.17 ?
C42 C41 H41B . . 108.17 ?
H41A C41 H41B . . 107.3 ?
C43 C42 C41 . . 111.73(19) ?
C43 C42 H42A . . 109.27 ?
C41 C42 H42A . . 109.27 ?
C43 C42 H42B . . 109.27 ?
C41 C42 H42B . . 109.27 ?
H42A C42 H42B . . 107.9 ?
C44 C43 C42 . . 115.8(2) ?
C44 C43 H43A . . 108.32 ?
C42 C43 H43A . . 108.33 ?
C44 C43 H43B . . 108.33 ?
C42 C43 H43B . . 108.33 ?
H43A C43 H43B . . 107.4 ?
C43 C44 C45 . . 112.7(2) ?
C43 C44 H44A . . 109.05 ?
C45 C44 H44A . . 109.05 ?
C43 C44 H44B . . 109.05 ?
C45 C44 H44B . . 109.05 ?
H44A C44 H44B . . 107.8 ?
C46 C45 C44 . . 116.5(2) ?
C46 C45 H45A . . 108.16 ?
C44 C45 H45A . . 108.16 ?
C46 C45 H45B . . 108.16 ?
C44 C45 H45B . . 108.16 ?
H45A C45 H45B . . 107.3 ?
C45 C46 C47 . . 113.3(3) ?
C45 C46 H46A . . 108.91 ?
C47 C46 H46A . . 108.9 ?
C45 C46 H46B . . 108.91 ?
C47 C46 H46B . . 108.91 ?
H46A C46 H46B . . 107.7 ?
C48_a C47 C46 . . 116.3(3) ?
C48_b C47 C46 . . 117.4(5) ?
C48_a C47 H47A_a . . 108.2 ?
C46 C47 H47A_a . . 108.22 ?
C48_a C47 H47B_a . . 108.2 ?
C46 C47 H47B_a . . 108.2 ?
H47A_a C47 H47B_a . . 107.4 ?
C48_b C47 H47A_b . . 108.0 ?
C46 C47 H47A_b . . 108.0 ?
C48_b C47 H47B_b . . 108.0 ?
C46 C47 H47B_b . . 107.95 ?
H47A_b C47 H47B_b . . 107.2 ?
C47 C48_a C49_a . . 112.6(4) ?
C47 C48_a H48A_a . . 109.1 ?
C49_a C48_a H48A_a . . 109.1 ?
C47 C48_a H48B_a . . 109.1 ?
C49_a C48_a H48B_a . . 109.1 ?
H48A_a C48_a H48B_a . . 107.8 ?
C48_a C49_a C50_a . . 114.6(5) ?
C48_a C49_a H49A_a . . 108.6 ?
C50_a C49_a H49A_a . . 108.6 ?
C48_a C49_a H49B_a . . 108.6 ?
C50_a C49_a H49B_a . . 108.6 ?
H49A_a C49_a H49B_a . . 107.6 ?
C49_a C50_a H50A_a . . 109.5 ?
C49_a C50_a H50B_a . . 109.5 ?
H50A_a C50_a H50B_a . . 109.5 ?
C49_a C50_a H50C_a . . 109.5 ?
H50A_a C50_a H50C_a . . 109.5 ?
H50B_a C50_a H50C_a . . 109.5 ?
C47 C48_b C49_b . . 119.5(8) ?
C47 C48_b H48A_b . . 107.5 ?
C49_b C48_b H48A_b . . 107.5 ?
C47 C48_b H48B_b . . 107.5 ?
C49_b C48_b H48B_b . . 107.5 ?
H48A_b C48_b H48B_b . . 107.0 ?
C48_b C49_b C50_b . . 111.9(8) ?
C48_b C49_b H49A_b . . 109.2 ?
C50_b C49_b H49A_b . . 109.2 ?
C48_b C49_b H49B_b . . 109.2 ?
C50_b C49_b H49B_b . . 109.2 ?
H49A_b C49_b H49B_b . . 107.9 ?
C49_b C50_b H50A_b . . 109.5 ?
C49_b C50_b H50B_b . . 109.5 ?
H50A_b C50_b H50B_b . . 109.5 ?
C49_b C50_b H50C_b . . 109.5 ?
H50A_b C50_b H50C_b . . 109.5 ?
H50B_b C50_b H50C_b . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C2 . 1.723(2) y
S1 C5 . 1.729(2) y
C2 C3 . 1.364(3) ?
C2 C2 7 1.455(4) ?
C3 C4 . 1.419(3) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.379(3) ?
C4 C41 . 1.501(3) y
C5 C6_a . 1.442(5) ?
C5 C6_b . 1.557(13) ?
S7_a C8_a . 1.703(7) y
S7_a C6_a . 1.758(7) y
C8_a C9_a . 1.333(8) ?
C8_a H8_a . 0.9300 ?
C9_a C10_a . 1.403(11) ?
C9_a H9_a . 0.9300 ?
C10_a C6_a . 1.383(10) ?
C10_a H10_a . 0.9300 ?
S7_b C8_b . 1.705(13) y
S7_b C6_b . 1.758(12) y
C8_b C9_b . 1.345(13) ?
C8_b H8_b . 0.9300 ?
C9_b C10_b . 1.447(13) ?
C9_b H9_b . 0.9300 ?
C10_b C6_b . 1.409(13) ?
C10_b H10_b . 0.9300 ?
C41 C42 . 1.520(3) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C42 C43 . 1.517(3) ?
C42 H42A . 0.9700 ?
C42 H42B . 0.9700 ?
C43 C44 . 1.506(3) ?
C43 H43A . 0.9700 ?
C43 H43B . 0.9700 ?
C44 C45 . 1.507(4) ?
C44 H44A . 0.9700 ?
C44 H44B . 0.9700 ?
C45 C46 . 1.505(4) ?
C45 H45A . 0.9700 ?
C45 H45B . 0.9700 ?
C46 C47 . 1.517(4) ?
C46 H46A . 0.9700 ?
C46 H46B . 0.9700 ?
C47 C48_a . 1.487(5) ?
C47 C48_b . 1.490(8) ?
C47 H47A_a . 0.9700 ?
C47 H47B_a . 0.9700 ?
C47 H47A_b . 0.9700 ?
C47 H47B_b . 0.9700 ?
C48_a C49_a . 1.526(6) ?
C48_a H48A_a . 0.9700 ?
C48_a H48B_a . 0.9700 ?
C49_a C50_a . 1.531(8) ?
C49_a H49A_a . 0.9700 ?
C49_a H49B_a . 0.9700 ?
C50_a H50A_a . 0.9600 ?
C50_a H50B_a . 0.9600 ?
C50_a H50C_a . 0.9600 ?
C48_b C49_b . 1.521(10) ?
C48_b H48A_b . 0.9700 ?
C48_b H48B_b . 0.9700 ?
C49_b C50_b . 1.616(10) ?
C49_b H49A_b . 0.9700 ?
C49_b H49B_b . 0.9700 ?
C50_b H50A_b . 0.9600 ?
C50_b H50B_b . 0.9600 ?
C50_b H50C_b . 0.9600 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C5 S1 C2 C3 . . -0.80(19) ?
C5 S1 C2 C2 . 7 178.8(3) ?
C2 C2 C3 C4 7 . -178.8(3) ?
S1 C2 C3 C4 . . 0.8(3) ?
C2 C3 C4 C5 . . -0.3(3) ?
C2 C3 C4 C41 . . 177.8(2) ?
C3 C4 C5 C6_a . . 178.7(5) ?
C41 C4 C5 C6_a . . 0.6(6) ?
C3 C4 C5 C6_b . . 179.1(9) ?
C41 C4 C5 C6_b . . 1.0(10) ?
C3 C4 C5 S1 . . -0.3(3) ?
C41 C4 C5 S1 . . -178.38(19) ?
C2 S1 C5 C4 . . 0.62(18) ?
C2 S1 C5 C6_a . . -178.6(4) ?
C2 S1 C5 C6_b . . -178.8(10) ?
C6_a S7_a C8_a C9_a . . -3.3(9) ?
S7_a C8_a C9_a C10_a . . 2.9(15) ?
C8_a C9_a C10_a C6_a . . -0.7(19) ?
C9_a C10_a C6_a C5 . . 179.9(10) ?
C9_a C10_a C6_a S7_a . . -1.6(16) ?
C4 C5 C6_a C10_a . . -176.7(10) ?
C6_b C5 C6_a C10_a . . -18E1(10) ?
S1 C5 C6_a C10_a . . 2.3(13) ?
C4 C5 C6_a S7_a . . 5.0(8) ?
C6_b C5 C6_a S7_a . . 3(6) ?
S1 C5 C6_a S7_a . . -176.0(4) ?
C8_a S7_a C6_a C10_a . . 2.6(9) ?
C8_a S7_a C6_a C5 . . -178.7(6) ?
C6_b S7_b C8_b C9_b . . 0(2) ?
S7_b C8_b C9_b C10_b . . -20(3) ?
C8_b C9_b C10_b C6_b . . 34(2) ?
C9_b C10_b C6_b C5 . . 175.2(18) ?
C9_b C10_b C6_b S7_b . . -33.9(17) ?
C4 C5 C6_b C10_b . . -25(2) ?
C6_a C5 C6_b C10_b . . 153(8) ?
S1 C5 C6_b C10_b . . 154.5(14) ?
C4 C5 C6_b S7_b . . -176.6(6) ?
C6_a C5 C6_b S7_b . . 2(5) ?
S1 C5 C6_b S7_b . . 2.7(16) ?
C8_b S7_b C6_b C10_b . . 21.5(16) ?
C8_b S7_b C6_b C5 . . 179.3(14) ?
C5 C4 C41 C42 . . 176.4(2) ?
C3 C4 C41 C42 . . -1.4(3) ?
C4 C41 C42 C43 . . -176.6(2) y
C41 C42 C43 C44 . . 178.7(2) y
C42 C43 C44 C45 . . -176.5(2) y
C43 C44 C45 C46 . . 176.6(3) y
C44 C45 C46 C47 . . -177.1(3) y
C45 C46 C47 C48_a . . -177.0(3) y
C45 C46 C47 C48_b . . 158.0(6) y
C48_b C47 C48_a C49_a . . -79.0(13) ?
C46 C47 C48_a C49_a . . -177.6(4) y
C47 C48_a C49_a C50_a . . 147.7(6) y
C48_a C47 C48_b C49_b . . 95.3(15) ?
C46 C47 C48_b C49_b . . -171.8(7) y
C47 C48_b C49_b C50_b . . -128.6(9) y