#------------------------------------------------------------------------------
#$Date: 2025-08-22 23:12:46 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301866 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235155.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_7235155
loop_
_publ_author_name
'Benjamin P. Cherniawski'
'Steven A. Lopez'
'Edmund K. Burnett'
'Ilhan Yavuz'
'Lei Zhang'
'Sean R. Parkin'
'Kendall N. Houk'
'Alejandro L. Briseno'
_publ_section_title
;
 The effect of hexyl side chains on molecular conformations, crystal
 packing, and charge transport of oligothiophenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              582
_journal_page_last               588
_journal_paper_doi               10.1039/C6TC04612F
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C52 H62 S8'
_chemical_formula_sum            'C52 H62 S8'
_chemical_formula_weight         943.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.465(4)
_cell_angle_beta                 94.335(4)
_cell_angle_gamma                93.072(4)
_cell_formula_units_Z            2
_cell_length_a                   5.2285(3)
_cell_length_b                   21.9986(15)
_cell_length_c                   22.2284(14)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      67.80
_cell_measurement_theta_min      2.43
_cell_volume                     2379.7(3)
_computing_cell_refinement       'APEX2 (Bruker-AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker-AXS, 2006)'
_computing_data_reduction        'APEX2 (Bruker-AXS, 2006)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.950
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32315
_diffrn_reflns_point_group_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.477
_diffrn_reflns_theta_max         67.477
_diffrn_reflns_theta_min         2.132
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    3.738
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       'wedge-shaped shard'
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         8154
_refine_ls_number_restraints     299
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+15.0982P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2147
_refine_ls_wR_factor_ref         0.2340
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6216
_reflns_number_total             8154
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-582.cif
_cod_data_source_block           x14067
_cod_database_code               7235155
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.896
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 2.1813(3) 0.62188(7) 0.52957(7) 0.0334(3) Uani 1 1 d . . . . .
C1 C 2.3566(11) 0.6951(3) 0.5533(3) 0.0340(13) Uani 1 1 d . . . . .
H1 H 2.5049 0.7070 0.5838 0.041 Uiso 1 1 calc R U . . .
C2 C 2.2604(12) 0.7344(3) 0.5238(3) 0.0382(14) Uani 1 1 d . . . . .
H2 H 2.3341 0.7771 0.5312 0.046 Uiso 1 1 calc R U . . .
C3 C 2.0371(11) 0.7050(3) 0.4806(3) 0.0320(12) Uani 1 1 d . . . . .
C4 C 1.9658(10) 0.6435(3) 0.4786(3) 0.0290(12) Uani 1 1 d . . . . .
C5 C 1.762(2) 0.5946(4) 0.4427(4) 0.0283(14) Uani 0.926(4) 1 d D . P A 1
S2 S 1.5327(3) 0.61004(8) 0.38776(7) 0.0322(4) Uani 0.926(4) 1 d D . P A 1
C6 C 1.713(2) 0.5344(5) 0.4430(6) 0.032(2) Uani 0.926(4) 1 d D . P A 1
H6 H 1.8140 0.5169 0.4693 0.038 Uiso 0.926(4) 1 calc R U P A 1
C7 C 1.4970(16) 0.4993(4) 0.4011(5) 0.0258(12) Uani 0.926(4) 1 d D . P A 1
C8 C 1.3756(14) 0.5340(5) 0.3681(5) 0.029(2) Uani 0.926(4) 1 d D . P A 1
C9 C 1.1656(17) 0.4996(4) 0.3261(4) 0.0282(16) Uani 0.926(4) 1 d D . P A 1
H9 H 1.0636 0.5172 0.3001 0.034 Uiso 0.926(4) 1 calc R U P A 1
C10 C 1.1189(18) 0.4373(4) 0.3257(5) 0.0281(18) Uani 0.926(4) 1 d D . P A 1
S3 S 1.3422(3) 0.42208(7) 0.38025(7) 0.0297(4) Uani 0.926(4) 1 d D . P A 1
C5' C 1.75(3) 0.593(4) 0.431(6) 0.0283(14) Uani 0.074(4) 1 d D . P A 2
S2' S 1.721(8) 0.521(2) 0.451(2) 0.032(2) Uani 0.074(4) 1 d D . P A 2
C6' C 1.597(11) 0.584(3) 0.376(3) 0.0322(4) Uani 0.074(4) 1 d D . P A 2
H6' H 1.6165 0.6095 0.3491 0.039 Uiso 0.074(4) 1 calc R U P A 2
C7' C 1.409(19) 0.532(6) 0.363(7) 0.029(2) Uani 0.074(4) 1 d D . P A 2
C8' C 1.456(19) 0.491(5) 0.396(6) 0.0258(12) Uani 0.074(4) 1 d D . P A 2
C9' C 1.259(12) 0.441(3) 0.383(3) 0.0297(4) Uani 0.074(4) 1 d D . P A 2
H9' H 1.2410 0.4140 0.4079 0.036 Uiso 0.074(4) 1 calc R U P A 2
C10' C 1.09(2) 0.436(4) 0.330(7) 0.0281(18) Uani 0.074(4) 1 d D . P A 2
S3' S 1.120(6) 0.5090(17) 0.3142(17) 0.0282(16) Uani 0.074(4) 1 d D . P A 2
C11 C 0.9163(10) 0.3880(3) 0.2876(3) 0.0308(12) Uani 1 1 d . . . . .
C12 C 0.8791(11) 0.3226(3) 0.2760(3) 0.0326(12) Uani 1 1 d . . . . .
C13 C 0.6660(11) 0.2924(3) 0.2303(3) 0.0343(13) Uani 1 1 d . . . . .
H13 H 0.6140 0.2472 0.2170 0.041 Uiso 1 1 calc R U . . .
C14 C 0.5421(10) 0.3331(3) 0.2068(3) 0.0304(12) Uani 1 1 d . . . . .
S4 S 0.6831(3) 0.41172(7) 0.24215(7) 0.0329(3) Uani 1 1 d . . . . .
C15 C 0.3146(11) 0.3195(3) 0.1604(3) 0.0349(13) Uani 1 1 d . . . . .
C16 C 0.1878(11) 0.3618(3) 0.1385(3) 0.0360(13) Uani 1 1 d . . . . .
H16 H 0.2408 0.4069 0.1526 0.043 Uiso 1 1 calc R U . . .
C17 C -0.0263(11) 0.3331(3) 0.0936(3) 0.0390(14) Uani 1 1 d . . . . .
C18 C -0.0643(12) 0.2669(3) 0.0808(3) 0.0412(14) Uani 1 1 d . . . . .
S5 S 0.1704(3) 0.24119(8) 0.12379(8) 0.0432(4) Uani 1 1 d . . . . .
C19 C -0.263(7) 0.2144(11) 0.0423(18) 0.039(2) Uani 0.491(3) 1 d D U P B 1
S6 S -0.4913(9) 0.2376(2) -0.0084(3) 0.0565(13) Uani 0.491(3) 1 d D . P B 1
C20 C -0.301(6) 0.1503(12) 0.0317(18) 0.0585(15) Uani 0.491(3) 1 d D . P B 1
H20 H -0.1862 0.1273 0.0494 0.070 Uiso 0.491(3) 1 calc R U P B 1
C21 C -0.527(14) 0.1213(19) -0.008(4) 0.048(3) Uani 0.491(3) 1 d D . P B 1
C22 C -0.637(13) 0.1598(17) -0.039(4) 0.059(3) Uani 0.491(3) 1 d D . P B 1
C23 C -0.852(5) 0.1278(11) -0.0816(14) 0.098(2) Uani 0.491(3) 1 d D . P B 1
H23 H -0.9694 0.1495 -0.1000 0.118 Uiso 0.491(3) 1 calc R U P B 1
C24 C -0.876(5) 0.0615(10) -0.0947(14) 0.045(6) Uani 0.491(3) 1 d D . P B 1
S7 S -0.6800(9) 0.04323(19) -0.0367(3) 0.0557(11) Uani 0.491(3) 1 d D . P B 1
C19' C -0.271(7) 0.2220(11) 0.0362(16) 0.039(2) Uani 0.509(3) 1 d D U P B 2
S6' S -0.3051(14) 0.1442(3) 0.0445(4) 0.0585(15) Uani 0.509(3) 1 d D . P B 2
C20' C -0.420(4) 0.2212(9) -0.0171(11) 0.0565(13) Uani 0.509(3) 1 d D . P B 2
H20' H -0.3991 0.2515 -0.0383 0.068 Uiso 0.509(3) 1 calc R U P B 2
C21' C -0.609(12) 0.1684(19) -0.036(4) 0.059(3) Uani 0.509(3) 1 d D . P B 2
C22' C -0.551(14) 0.1172(19) -0.017(4) 0.048(3) Uani 0.509(3) 1 d D . P B 2
C23' C -0.727(4) 0.0622(8) -0.0427(10) 0.0557(11) Uani 0.509(3) 1 d D . P B 2
H23' H -0.7136 0.0236 -0.0330 0.067 Uiso 0.509(3) 1 calc R U P B 2
C24' C -0.923(5) 0.0703(10) -0.0840(14) 0.045(6) Uani 0.509(3) 1 d D . P B 2
S7' S -0.8676(14) 0.1449(4) -0.0948(3) 0.098(2) Uani 0.509(3) 1 d D . P B 2
C29 C 1.9055(12) 0.7390(3) 0.4397(3) 0.0379(13) Uani 1 1 d . . . . .
H29A H 1.9486 0.7866 0.4604 0.045 Uiso 1 1 calc R U . . .
H29B H 1.7167 0.7305 0.4378 0.045 Uiso 1 1 calc R U . . .
C30 C 1.9849(13) 0.7165(3) 0.3715(3) 0.0455(15) Uani 1 1 d . . . . .
H30A H 1.9665 0.6684 0.3532 0.055 Uiso 1 1 calc R U . . .
H30B H 2.1688 0.7310 0.3731 0.055 Uiso 1 1 calc R U . . .
C31 C 1.8261(14) 0.7427(4) 0.3271(4) 0.0536(18) Uani 1 1 d . . . . .
H31A H 1.6420 0.7297 0.3273 0.064 Uiso 1 1 calc R U . . .
H31B H 1.8497 0.7908 0.3450 0.064 Uiso 1 1 calc R U . . .
C32 C 1.8895(17) 0.7202(4) 0.2591(4) 0.063(2) Uani 1 1 d . . . . .
H32A H 1.8672 0.6721 0.2408 0.076 Uiso 1 1 calc R U . . .
H32B H 2.0725 0.7338 0.2583 0.076 Uiso 1 1 calc R U . . .
C33 C 1.7204(18) 0.7475(4) 0.2163(4) 0.069(2) Uani 1 1 d . . . . .
H33A H 1.5377 0.7341 0.2175 0.083 Uiso 1 1 calc R U . . .
H33B H 1.7428 0.7957 0.2349 0.083 Uiso 1 1 calc R U . . .
C34 C 1.777(2) 0.7263(6) 0.1481(5) 0.092(3) Uani 1 1 d . . . . .
H34A H 1.9545 0.7418 0.1461 0.137 Uiso 1 1 calc R U . . .
H34B H 1.6579 0.7443 0.1240 0.137 Uiso 1 1 calc R U . . .
H34C H 1.7571 0.6786 0.1292 0.137 Uiso 1 1 calc R U . . .
C35 C 1.0491(11) 0.2860(3) 0.3066(3) 0.0341(13) Uani 1 1 d . . . . .
H35A H 1.0775 0.3110 0.3535 0.041 Uiso 1 1 calc R U . . .
H35B H 1.2185 0.2848 0.2892 0.041 Uiso 1 1 calc R U . . .
C36 C 0.9500(12) 0.2161(3) 0.2968(3) 0.0388(14) Uani 1 1 d . . . . .
H36A H 0.7688 0.2155 0.3069 0.047 Uiso 1 1 calc R U . . .
H36B H 0.9541 0.1884 0.2510 0.047 Uiso 1 1 calc R U . . .
C37 C 1.1080(13) 0.1881(3) 0.3390(3) 0.0439(15) Uani 1 1 d . . . . .
H37A H 1.1253 0.2195 0.3839 0.053 Uiso 1 1 calc R U . . .
H37B H 1.2829 0.1833 0.3246 0.053 Uiso 1 1 calc R U . . .
C38 C 0.9977(13) 0.1229(3) 0.3384(3) 0.0460(16) Uani 1 1 d . . . . .
H38A H 1.0099 0.0897 0.2954 0.055 Uiso 1 1 calc R U . . .
H38B H 0.8129 0.1255 0.3451 0.055 Uiso 1 1 calc R U . . .
C39 C 1.1311(16) 0.1008(4) 0.3894(4) 0.061(2) Uani 1 1 d . . . . .
H39A H 1.3088 0.0913 0.3789 0.074 Uiso 1 1 calc R U . . .
H39B H 1.1424 0.1366 0.4318 0.074 Uiso 1 1 calc R U . . .
C40 C 0.9928(18) 0.0410(4) 0.3943(5) 0.078(3) Uani 1 1 d . . . . .
H40A H 0.8169 0.0501 0.4049 0.117 Uiso 1 1 calc R U . . .
H40B H 1.0844 0.0292 0.4282 0.117 Uiso 1 1 calc R U . . .
H40C H 0.9871 0.0049 0.3529 0.117 Uiso 1 1 calc R U . . .
C41 C -0.1898(12) 0.3741(3) 0.0665(3) 0.0420(15) Uani 1 1 d . . . . .
H41A H -0.1770 0.4191 0.0984 0.050 Uiso 1 1 calc R U . . .
H41B H -0.3719 0.3565 0.0603 0.050 Uiso 1 1 calc R U . . .
C42 C -0.1125(13) 0.3765(4) 0.0022(3) 0.0479(16) Uani 1 1 d . . . . .
H42A H 0.0698 0.3941 0.0084 0.058 Uiso 1 1 calc R U . . .
H42B H -0.1255 0.3315 -0.0296 0.058 Uiso 1 1 calc R U . . .
C43 C -0.2760(14) 0.4176(4) -0.0249(4) 0.0557(18) Uani 1 1 d . . . . .
H43A H -0.2491 0.4636 0.0048 0.067 Uiso 1 1 calc R U . . .
H43B H -0.4598 0.4029 -0.0270 0.067 Uiso 1 1 calc R U . . .
C44 C -0.2123(14) 0.4138(4) -0.0929(4) 0.0553(18) Uani 1 1 d . . . . .
H44A H -0.0296 0.4298 -0.0902 0.066 Uiso 1 1 calc R U . . .
H44B H -0.2324 0.3676 -0.1219 0.066 Uiso 1 1 calc R U . . .
C45 C -0.3768(15) 0.4522(4) -0.1225(4) 0.0572(19) Uani 1 1 d . . . . .
H45A H -0.3493 0.4988 -0.0948 0.069 Uiso 1 1 calc R U . . .
H45B H -0.5600 0.4378 -0.1231 0.069 Uiso 1 1 calc R U . . .
C46 C -0.3230(17) 0.4454(4) -0.1907(4) 0.064(2) Uani 1 1 d . . . . .
H46A H -0.1417 0.4591 -0.1908 0.096 Uiso 1 1 calc R U . . .
H46B H -0.4325 0.4728 -0.2061 0.096 Uiso 1 1 calc R U . . .
H46C H -0.3601 0.3998 -0.2192 0.096 Uiso 1 1 calc R U . . .
C25 C -1.086(7) 0.0118(12) -0.127(2) 0.057(3) Uani 0.491(3) 1 d D U P B 1
C26 C -1.275(5) 0.014(1) -0.1716(13) 0.054(2) Uani 0.491(3) 1 d D U P B 1
C27 C -1.434(5) -0.0450(11) -0.2010(15) 0.061(4) Uani 0.491(3) 1 d D U P B 1
H27 H -1.5511 -0.0539 -0.2384 0.073 Uiso 0.491(3) 1 calc R U P B 1
C28 C -1.398(4) -0.0872(11) -0.1695(11) 0.070(5) Uani 0.491(3) 1 d D U P B 1
H28 H -1.4939 -0.1282 -0.1803 0.084 Uiso 0.491(3) 1 calc R U P B 1
S8 S -1.1569(11) -0.0562(3) -0.1072(3) 0.0681(10) Uani 0.491(3) 1 d D U P B 1
C47 C -1.267(4) 0.0686(9) -0.1998(9) 0.072(4) Uani 0.491(3) 1 d D U P B 1
H47A H -1.3417 0.1069 -0.1702 0.087 Uiso 0.491(3) 1 calc R U P B 1
H47B H -1.0852 0.0818 -0.2022 0.087 Uiso 0.491(3) 1 calc R U P B 1
C48 C -1.409(4) 0.0494(8) -0.2652(8) 0.072(3) Uani 0.491(3) 1 d D U P B 1
H48A H -1.3217 0.0137 -0.2946 0.086 Uiso 0.491(3) 1 calc R U P B 1
H48B H -1.5834 0.0310 -0.2628 0.086 Uiso 0.491(3) 1 calc R U P B 1
C49 C -1.438(6) 0.094(2) -0.2933(14) 0.082(6) Uani 0.491(3) 1 d D U P B 1
H49A H -1.4186 0.1353 -0.2559 0.098 Uiso 0.491(3) 1 calc R U P B 1
H49B H -1.6245 0.0870 -0.3082 0.098 Uiso 0.491(3) 1 calc R U P B 1
C50 C -1.327(3) 0.1122(9) -0.3431(8) 0.064(3) Uani 0.491(3) 1 d D U P B 1
H50A H -1.1534 0.0962 -0.3485 0.077 Uiso 0.491(3) 1 calc R U P B 1
H50B H -1.3065 0.1603 -0.3292 0.077 Uiso 0.491(3) 1 calc R U P B 1
C51 C -1.495(4) 0.0841(9) -0.4094(8) 0.075(3) Uani 0.491(3) 1 d D U P B 1
H51A H -1.4949 0.0361 -0.4271 0.090 Uiso 0.491(3) 1 calc R U P B 1
H51B H -1.6752 0.0951 -0.4036 0.090 Uiso 0.491(3) 1 calc R U P B 1
C52 C -1.391(7) 0.112(2) -0.4534(14) 0.085(7) Uani 0.491(3) 1 d D U P B 1
H52A H -1.4959 0.0944 -0.4952 0.128 Uiso 0.491(3) 1 calc R U P B 1
H52B H -1.3935 0.1593 -0.4357 0.128 Uiso 0.491(3) 1 calc R U P B 1
H52C H -1.2137 0.1005 -0.4591 0.128 Uiso 0.491(3) 1 calc R U P B 1
C25' C -1.112(7) 0.0221(11) -0.131(2) 0.057(3) Uani 0.509(3) 1 d D U P B 2
C26' C -1.296(5) 0.0282(9) -0.1753(13) 0.054(2) Uani 0.509(3) 1 d D U P B 2
C27' C -1.472(5) -0.0285(10) -0.2012(14) 0.061(4) Uani 0.509(3) 1 d D U P B 2
H27' H -1.6350 -0.0299 -0.2238 0.073 Uiso 0.509(3) 1 calc R U P B 2
C28' C -1.381(4) -0.0804(10) -0.1896(11) 0.070(5) Uani 0.509(3) 1 d D U P B 2
H28' H -1.4636 -0.1232 -0.2072 0.084 Uiso 0.509(3) 1 calc R U P B 2
S8' S -1.0968(10) -0.0597(3) -0.1397(3) 0.0681(10) Uani 0.509(3) 1 d D U P B 2
C47' C -1.378(4) 0.0929(8) -0.1790(8) 0.072(4) Uani 0.509(3) 1 d D U P B 2
H47C H -1.5686 0.0900 -0.1850 0.087 Uiso 0.509(3) 1 calc R U P B 2
H47D H -1.3224 0.1278 -0.1370 0.087 Uiso 0.509(3) 1 calc R U P B 2
C48' C -1.277(3) 0.1131(8) -0.2311(7) 0.072(3) Uani 0.509(3) 1 d D U P B 2
H48C H -1.2881 0.1608 -0.2159 0.086 Uiso 0.509(3) 1 calc R U P B 2
H48D H -1.0910 0.1070 -0.2279 0.086 Uiso 0.509(3) 1 calc R U P B 2
C49' C -1.349(6) 0.093(2) -0.2958(12) 0.082(6) Uani 0.509(3) 1 d D U P B 2
H49C H -1.4067 0.0477 -0.2996 0.098 Uiso 0.509(3) 1 calc R U P B 2
H49D H -1.1706 0.0887 -0.3080 0.098 Uiso 0.509(3) 1 calc R U P B 2
C50' C -1.463(3) 0.0856(9) -0.3603(7) 0.064(3) Uani 0.509(3) 1 d D U P B 2
H50C H -1.6471 0.0931 -0.3561 0.077 Uiso 0.509(3) 1 calc R U P B 2
H50D H -1.4588 0.0392 -0.3872 0.077 Uiso 0.509(3) 1 calc R U P B 2
C51' C -1.371(4) 0.1242(9) -0.4006(8) 0.075(3) Uani 0.509(3) 1 d D U P B 2
H51C H -1.3920 0.1707 -0.3768 0.090 Uiso 0.509(3) 1 calc R U P B 2
H51D H -1.1844 0.1199 -0.4032 0.090 Uiso 0.509(3) 1 calc R U P B 2
C52' C -1.489(7) 0.108(2) -0.4641(12) 0.085(7) Uani 0.509(3) 1 d D U P B 2
H52D H -1.4107 0.1370 -0.4841 0.128 Uiso 0.509(3) 1 calc R U P B 2
H52E H -1.4650 0.0629 -0.4894 0.128 Uiso 0.509(3) 1 calc R U P B 2
H52F H -1.6736 0.1139 -0.4629 0.128 Uiso 0.509(3) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
S S 0.3331 0.5567 '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 92.3(3) . .
C2 C1 S1 112.0(5) . .
C2 C1 H1 124.0 . .
S1 C1 H1 124.0 . .
C1 C2 C3 112.7(5) . .
C1 C2 H2 123.6 . .
C3 C2 H2 123.6 . .
C4 C3 C2 113.0(5) . .
C4 C3 C29 125.2(5) . .
C2 C3 C29 121.7(5) . .
C3 C4 C5 133.9(6) . .
C3 C4 C5' 127.2(18) . .
C3 C4 S1 109.9(4) . .
C5 C4 S1 116.1(5) . .
C5' C4 S1 122(2) . .
C6 C5 C4 129.3(8) . .
C6 C5 S2 110.1(5) . .
C4 C5 S2 120.6(5) . .
C8 S2 C5 91.5(3) . .
C5 C6 C7 114.1(7) . .
C5 C6 H6 122.9 . .
C7 C6 H6 122.9 . .
C8 C7 C6 113.5(6) . .
C8 C7 S3 110.8(5) . .
C6 C7 S3 135.7(5) . .
C7 C8 C9 113.9(6) . .
C7 C8 S2 110.8(5) . .
C9 C8 S2 135.3(6) . .
C10 C9 C8 113.4(7) . .
C10 C9 H9 123.3 . .
C8 C9 H9 123.3 . .
C9 C10 C11 128.1(7) . .
C9 C10 S3 110.6(5) . .
C11 C10 S3 121.3(5) . .
C7 S3 C10 91.2(3) . .
C6' C5' C4 140(3) . .
C6' C5' S2' 110(2) . .
C4 C5' S2' 109(3) . .
C8' S2' C5' 90.8(14) . .
C5' C6' C7' 111(3) . .
C5' C6' H6' 124.6 . .
C7' C6' H6' 124.5 . .
C8' C7' C6' 115(2) . .
C8' C7' S3' 111.6(18) . .
C6' C7' S3' 133(2) . .
C7' C8' C9' 113(2) . .
C7' C8' S2' 109.9(17) . .
C9' C8' S2' 136(3) . .
C10' C9' C8' 112(2) . .
C10' C9' H9' 124.0 . .
C8' C9' H9' 124.0 . .
C11 C10' C9' 135(3) . .
C11 C10' S3' 115(3) . .
C9' C10' S3' 110(2) . .
C7' S3' C10' 90.3(15) . .
C12 C11 C10' 132(3) . .
C12 C11 C10 132.1(6) . .
C12 C11 S4 110.6(4) . .
C10' C11 S4 117(3) . .
C10 C11 S4 117.1(5) . .
C11 C12 C13 112.3(5) . .
C11 C12 C35 124.4(5) . .
C13 C12 C35 123.3(5) . .
C14 C13 C12 114.4(5) . .
C14 C13 H13 122.8 . .
C12 C13 H13 122.8 . .
C13 C14 C15 129.6(5) . .
C13 C14 S4 110.7(4) . .
C15 C14 S4 119.7(4) . .
C14 S4 C11 91.9(3) . .
C16 C15 C14 128.8(6) . .
C16 C15 S5 110.4(5) . .
C14 C15 S5 120.7(4) . .
C15 C16 C17 114.7(6) . .
C15 C16 H16 122.6 . .
C17 C16 H16 122.6 . .
C18 C17 C16 111.8(6) . .
C18 C17 C41 127.5(6) . .
C16 C17 C41 120.7(6) . .
C17 C18 C19' 126.(1) . .
C17 C18 C19 135.2(10) . .
C17 C18 S5 111.2(5) . .
C19' C18 S5 122.7(10) . .
C19 C18 S5 113.5(9) . .
C15 S5 C18 91.8(3) . .
C20 C19 C18 134.3(18) . .
C20 C19 S6 110.9(12) . .
C18 C19 S6 114.5(12) . .
C22 S6 C19 90.4(9) . .
C19 C20 C21 112.3(17) . .
C19 C20 H20 123.8 . .
C21 C20 H20 123.8 . .
C22 C21 C20 114.2(17) . .
C22 C21 S7 111.5(14) . .
C20 C21 S7 134(2) . .
C21 C22 C23 112.7(16) . .
C21 C22 S6 111.1(14) . .
C23 C22 S6 135.9(18) . .
C24 C23 C22 113.2(17) . .
C24 C23 H23 123.4 . .
C22 C23 H23 123.4 . .
C23 C24 C25 132(2) . .
C23 C24 S7 109.6(12) . .
C25 C24 S7 113.8(15) . .
C21 S7 C24 91.(1) . .
C20' C19' C18 135.2(17) . .
C20' C19' S6' 110.1(11) . .
C18 C19' S6' 113.8(12) . .
C22' S6' C19' 91.7(8) . .
C19' C20' C21' 109.6(18) . .
C19' C20' H20' 125.2 . .
C21' C20' H20' 125.2 . .
C22' C21' C20' 116(2) . .
C22' C21' S7' 110.2(14) . .
C20' C21' S7' 132(2) . .
C21' C22' C23' 114.5(17) . .
C21' C22' S6' 108.4(15) . .
C23' C22' S6' 136(2) . .
C24' C23' C22' 112.3(14) . .
C24' C23' H23' 123.8 . .
C22' C23' H23' 123.8 . .
C23' C24' C25' 130.3(18) . .
C23' C24' S7' 110.4(11) . .
C25' C24' S7' 116.6(14) . .
C21' S7' C24' 91.8(9) . .
C3 C29 C30 112.4(5) . .
C3 C29 H29A 109.1 . .
C30 C29 H29A 109.1 . .
C3 C29 H29B 109.1 . .
C30 C29 H29B 109.1 . .
H29A C29 H29B 107.8 . .
C29 C30 C31 113.0(6) . .
C29 C30 H30A 109.0 . .
C31 C30 H30A 109.0 . .
C29 C30 H30B 109.0 . .
C31 C30 H30B 109.0 . .
H30A C30 H30B 107.8 . .
C32 C31 C30 115.2(6) . .
C32 C31 H31A 108.5 . .
C30 C31 H31A 108.5 . .
C32 C31 H31B 108.5 . .
C30 C31 H31B 108.5 . .
H31A C31 H31B 107.5 . .
C31 C32 C33 112.8(7) . .
C31 C32 H32A 109.0 . .
C33 C32 H32A 109.0 . .
C31 C32 H32B 109.0 . .
C33 C32 H32B 109.0 . .
H32A C32 H32B 107.8 . .
C34 C33 C32 114.5(8) . .
C34 C33 H33A 108.6 . .
C32 C33 H33A 108.6 . .
C34 C33 H33B 108.6 . .
C32 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C12 C35 C36 116.4(5) . .
C12 C35 H35A 108.2 . .
C36 C35 H35A 108.2 . .
C12 C35 H35B 108.2 . .
C36 C35 H35B 108.2 . .
H35A C35 H35B 107.3 . .
C37 C36 C35 112.2(5) . .
C37 C36 H36A 109.2 . .
C35 C36 H36A 109.2 . .
C37 C36 H36B 109.2 . .
C35 C36 H36B 109.2 . .
H36A C36 H36B 107.9 . .
C36 C37 C38 114.5(6) . .
C36 C37 H37A 108.6 . .
C38 C37 H37A 108.6 . .
C36 C37 H37B 108.6 . .
C38 C37 H37B 108.6 . .
H37A C37 H37B 107.6 . .
C37 C38 C39 114.1(6) . .
C37 C38 H38A 108.7 . .
C39 C38 H38A 108.7 . .
C37 C38 H38B 108.7 . .
C39 C38 H38B 108.7 . .
H38A C38 H38B 107.6 . .
C40 C39 C38 112.7(7) . .
C40 C39 H39A 109.1 . .
C38 C39 H39A 109.1 . .
C40 C39 H39B 109.1 . .
C38 C39 H39B 109.1 . .
H39A C39 H39B 107.8 . .
C39 C40 H40A 109.5 . .
C39 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C39 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C17 C41 C42 113.7(5) . .
C17 C41 H41A 108.8 . .
C42 C41 H41A 108.8 . .
C17 C41 H41B 108.8 . .
C42 C41 H41B 108.8 . .
H41A C41 H41B 107.7 . .
C43 C42 C41 113.7(6) . .
C43 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
C43 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
C42 C43 C44 112.8(6) . .
C42 C43 H43A 109.0 . .
C44 C43 H43A 109.0 . .
C42 C43 H43B 109.0 . .
C44 C43 H43B 109.0 . .
H43A C43 H43B 107.8 . .
C45 C44 C43 114.4(6) . .
C45 C44 H44A 108.7 . .
C43 C44 H44A 108.7 . .
C45 C44 H44B 108.7 . .
C43 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
C44 C45 C46 114.2(7) . .
C44 C45 H45A 108.7 . .
C46 C45 H45A 108.7 . .
C44 C45 H45B 108.7 . .
C46 C45 H45B 108.7 . .
H45A C45 H45B 107.6 . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C26 C25 C24 127.2(15) . .
C26 C25 S8 108.3(12) . .
C24 C25 S8 124.0(15) . .
C25 C26 C27 114.2(13) . .
C25 C26 C47 121.0(15) . .
C27 C26 C47 122.6(15) . .
C28 C27 C26 112.1(14) . .
C28 C27 H27 123.9 . .
C26 C27 H27 123.9 . .
C27 C28 S8 110.6(11) . .
C27 C28 H28 124.7 . .
S8 C28 H28 124.7 . .
C28 S8 C25 92.7(8) . .
C48 C47 C26 113.4(14) . .
C48 C47 H47A 108.9 . .
C26 C47 H47A 108.9 . .
C48 C47 H47B 108.9 . .
C26 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
C49 C48 C47 120(2) . .
C49 C48 H48A 107.3 . .
C47 C48 H48A 107.3 . .
C49 C48 H48B 107.3 . .
C47 C48 H48B 107.3 . .
H48A C48 H48B 106.9 . .
C48 C49 C50 138(3) . .
C48 C49 H49A 102.6 . .
C50 C49 H49A 102.6 . .
C48 C49 H49B 102.6 . .
C50 C49 H49B 102.6 . .
H49A C49 H49B 104.9 . .
C49 C50 C51 112.4(19) . .
C49 C50 H50A 109.1 . .
C51 C50 H50A 109.1 . .
C49 C50 H50B 109.1 . .
C51 C50 H50B 109.1 . .
H50A C50 H50B 107.9 . .
C52 C51 C50 108.9(16) . .
C52 C51 H51A 109.9 . .
C50 C51 H51A 109.9 . .
C52 C51 H51B 109.9 . .
C50 C51 H51B 109.9 . .
H51A C51 H51B 108.3 . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C26' C25' C24' 131.4(15) . .
C26' C25' S8' 110.8(12) . .
C24' C25' S8' 117.6(13) . .
C25' C26' C27' 111.5(12) . .
C25' C26' C47' 125.4(16) . .
C27' C26' C47' 119.2(15) . .
C28' C27' C26' 112.3(14) . .
C28' C27' H27' 123.8 . .
C26' C27' H27' 123.8 . .
C27' C28' S8' 112.3(11) . .
C27' C28' H28' 123.8 . .
S8' C28' H28' 123.8 . .
C28' S8' C25' 90.3(8) . .
C48' C47' C26' 116.5(18) . .
C48' C47' H47C 108.2 . .
C26' C47' H47C 108.2 . .
C48' C47' H47D 108.2 . .
C26' C47' H47D 108.2 . .
H47C C47' H47D 107.3 . .
C49' C48' C47' 131(2) . .
C49' C48' H48C 104.4 . .
C47' C48' H48C 104.4 . .
C49' C48' H48D 104.4 . .
C47' C48' H48D 104.4 . .
H48C C48' H48D 105.6 . .
C48' C49' C50' 165(3) . .
C48' C49' H49C 94.6 . .
C50' C49' H49C 94.6 . .
C48' C49' H49D 94.6 . .
C50' C49' H49D 94.6 . .
H49C C49' H49D 103.2 . .
C49' C50' C51' 125(2) . .
C49' C50' H50C 106.0 . .
C51' C50' H50C 106.0 . .
C49' C50' H50D 106.0 . .
C51' C50' H50D 106.0 . .
H50C C50' H50D 106.3 . .
C52' C51' C50' 118.6(19) . .
C52' C51' H51C 107.7 . .
C50' C51' H51C 107.7 . .
C52' C51' H51D 107.7 . .
C50' C51' H51D 107.7 . .
H51C C51' H51D 107.1 . .
C51' C52' H52D 109.5 . .
C51' C52' H52E 109.5 . .
H52D C52' H52E 109.5 . .
C51' C52' H52F 109.5 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C1 1.699(6) .
S1 C4 1.738(6) .
C1 C2 1.351(8) .
C1 H1 0.9500 .
C2 C3 1.421(8) .
C2 H2 0.9500 .
C3 C4 1.368(8) .
C3 C29 1.516(8) .
C4 C5 1.440(8) .
C4 C5' 1.59(4) .
C5 C6 1.339(10) .
C5 S2 1.777(8) .
S2 C8 1.718(7) .
C6 C7 1.408(11) .
C6 H6 0.9500 .
C7 C8 1.377(7) .
C7 S3 1.732(6) .
C8 C9 1.383(10) .
C9 C10 1.376(10) .
C9 H9 0.9500 .
C10 C11 1.453(8) .
C10 S3 1.748(7) .
C5' C6' 1.35(2) .
C5' S2' 1.79(2) .
S2' C8' 1.721(19) .
C6' C7' 1.40(2) .
C6' H6' 0.9500 .
C7' C8' 1.378(16) .
C7' S3' 1.730(18) .
C8' C9' 1.40(2) .
C9' C10' 1.39(2) .
C9' H9' 0.9500 .
C10' C11 1.38(4) .
C10' S3' 1.76(2) .
C11 C12 1.371(8) .
C11 S4 1.741(6) .
C12 C13 1.412(8) .
C12 C35 1.505(8) .
C13 C14 1.353(8) .
C13 H13 0.9500 .
C14 C15 1.460(8) .
C14 S4 1.726(6) .
C15 C16 1.368(8) .
C15 S5 1.729(6) .
C16 C17 1.400(9) .
C16 H16 0.9500 .
C17 C18 1.384(9) .
C17 C41 1.513(9) .
C18 C19' 1.473(15) .
C18 C19 1.481(16) .
C18 S5 1.736(7) .
C19 C20 1.347(19) .
C19 S6 1.794(18) .
S6 C22 1.716(16) .
C20 C21 1.40(2) .
C20 H20 0.9500 .
C21 C22 1.375(13) .
C21 S7 1.733(15) .
C22 C23 1.397(18) .
C23 C24 1.381(19) .
C23 H23 0.9500 .
C24 C25 1.46(2) .
C24 S7 1.755(19) .
C19' C20' 1.360(19) .
C19' S6' 1.785(17) .
S6' C22' 1.717(17) .
C20' C21' 1.41(2) .
C20' H20' 0.9500 .
C21' C22' 1.376(13) .
C21' S7' 1.728(15) .
C22' C23' 1.400(18) .
C23' C24' 1.387(18) .
C23' H23' 0.9500 .
C24' C25' 1.47(2) .
C24' S7' 1.750(19) .
C29 C30 1.520(9) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.523(9) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.486(10) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.541(11) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.481(12) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.532(8) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 C37 1.509(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.513(9) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 C39 1.521(10) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.507(11) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C42 1.531(9) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.517(10) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 C44 1.549(10) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.505(10) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.52(1) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C25 C26 1.356(15) .
C25 S8 1.736(18) .
C26 C27 1.417(15) .
C26 C47 1.537(18) .
C27 C28 1.358(19) .
C27 H27 0.9500 .
C28 S8 1.720(14) .
C28 H28 0.9500 .
C47 C48 1.490(19) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.34(3) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.46(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.561(17) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.44(2) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C25' C26' 1.363(15) .
C25' S8' 1.751(18) .
C26' C27' 1.424(15) .
C26' C47' 1.537(19) .
C27' C28' 1.357(19) .
C27' H27' 0.9500 .
C28' S8' 1.723(14) .
C28' H28' 0.9500 .
C47' C48' 1.498(18) .
C47' H47C 0.9900 .
C47' H47D 0.9900 .
C48' C49' 1.36(3) .
C48' H48C 0.9900 .
C48' H48D 0.9900 .
C49' C50' 1.47(2) .
C49' H49C 0.9900 .
C49' H49D 0.9900 .
C50' C51' 1.518(17) .
C50' H50C 0.9900 .
C50' H50D 0.9900 .
C51' C52' 1.41(2) .
C51' H51C 0.9900 .
C51' H51D 0.9900 .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C4 S1 C1 C2 -0.7(5) . . . .
S1 C1 C2 C3 0.2(7) . . . .
C1 C2 C3 C4 0.6(7) . . . .
C1 C2 C3 C29 -176.7(5) . . . .
C2 C3 C4 C5 -178.7(9) . . . .
C29 C3 C4 C5 -1.5(12) . . . .
C2 C3 C4 C5' -172(9) . . . .
C29 C3 C4 C5' 5(9) . . . .
C2 C3 C4 S1 -1.0(6) . . . .
C29 C3 C4 S1 176.1(5) . . . .
C1 S1 C4 C3 1.0(4) . . . .
C1 S1 C4 C5 179.1(7) . . . .
C1 S1 C4 C5' 173(8) . . . .
C3 C4 C5 C6 178.0(11) . . . .
S1 C4 C5 C6 0.5(16) . . . .
C3 C4 C5 S2 -1.3(14) . . . .
S1 C4 C5 S2 -178.9(6) . . . .
C6 C5 S2 C8 0.7(10) . . . .
C4 C5 S2 C8 -179.9(10) . . . .
C4 C5 C6 C7 -179.5(12) . . . .
S2 C5 C6 C7 -0.1(14) . . . .
C5 C6 C7 C8 -0.8(16) . . . .
C5 C6 C7 S3 179.5(12) . . . .
C6 C7 C8 C9 179.1(11) . . . .
S3 C7 C8 C9 -1.1(12) . . . .
C6 C7 C8 S2 1.3(13) . . . .
S3 C7 C8 S2 -178.9(7) . . . .
C5 S2 C8 C7 -1.1(8) . . . .
C5 S2 C8 C9 -178.3(13) . . . .
C7 C8 C9 C10 0.2(13) . . . .
S2 C8 C9 C10 177.3(11) . . . .
C8 C9 C10 C11 -179.9(12) . . . .
C8 C9 C10 S3 0.8(12) . . . .
C8 C7 S3 C10 1.3(9) . . . .
C6 C7 S3 C10 -179.0(15) . . . .
C9 C10 S3 C7 -1.2(9) . . . .
C11 C10 S3 C7 179.4(10) . . . .
C3 C4 C5' C6' 13(26) . . . .
S1 C4 C5' C6' -158(17) . . . .
C3 C4 C5' S2' -177(4) . . . .
S1 C4 C5' S2' 13(14) . . . .
C6' C5' S2' C8' -13(12) . . . .
C4 C5' S2' C8' 173(12) . . . .
C4 C5' C6' C7' -171(22) . . . .
S2' C5' C6' C7' 19(13) . . . .
C5' C6' C7' C8' -17(16) . . . .
C5' C6' C7' S3' 161(18) . . . .
C6' C7' C8' C9' 178(14) . . . .
S3' C7' C8' C9' -1(17) . . . .
C6' C7' C8' S2' 7(17) . . . .
S3' C7' C8' S2' -172(11) . . . .
C5' S2' C8' C7' 3(13) . . . .
C5' S2' C8' C9' -165(18) . . . .
C7' C8' C9' C10' 14(16) . . . .
S2' C8' C9' C10' -178(16) . . . .
C8' C9' C10' C11 160(20) . . . .
C8' C9' C10' S3' -20(14) . . . .
C8' C7' S3' C10' -9(13) . . . .
C6' C7' S3' C10' 173(19) . . . .
C11 C10' S3' C7' -163(15) . . . .
C9' C10' S3' C7' 16(11) . . . .
C9' C10' C11 C12 -15(26) . . . .
S3' C10' C11 C12 165(4) . . . .
C9' C10' C11 S4 161(15) . . . .
S3' C10' C11 S4 -19(15) . . . .
C9 C10 C11 C12 167.7(10) . . . .
S3 C10 C11 C12 -13.0(15) . . . .
C9 C10 C11 S4 -6.6(15) . . . .
S3 C10 C11 S4 172.6(6) . . . .
C10' C11 C12 C13 177(11) . . . .
C10 C11 C12 C13 -174.0(8) . . . .
S4 C11 C12 C13 0.7(6) . . . .
C10' C11 C12 C35 -5(11) . . . .
C10 C11 C12 C35 4.2(11) . . . .
S4 C11 C12 C35 178.9(4) . . . .
C11 C12 C13 C14 0.3(7) . . . .
C35 C12 C13 C14 -177.9(5) . . . .
C12 C13 C14 C15 -178.8(5) . . . .
C12 C13 C14 S4 -1.1(6) . . . .
C13 C14 S4 C11 1.3(4) . . . .
C15 C14 S4 C11 179.2(4) . . . .
C12 C11 S4 C14 -1.1(4) . . . .
C10' C11 S4 C14 -178(9) . . . .
C10 C11 S4 C14 174.4(7) . . . .
C13 C14 C15 C16 178.1(6) . . . .
S4 C14 C15 C16 0.6(8) . . . .
C13 C14 C15 S5 -2.9(8) . . . .
S4 C14 C15 S5 179.5(3) . . . .
C14 C15 C16 C17 -179.9(5) . . . .
S5 C15 C16 C17 1.0(7) . . . .
C15 C16 C17 C18 0.0(8) . . . .
C15 C16 C17 C41 178.4(5) . . . .
C16 C17 C18 C19' 180(2) . . . .
C41 C17 C18 C19' 2(2) . . . .
C16 C17 C18 C19 175(3) . . . .
C41 C17 C18 C19 -3(3) . . . .
C16 C17 C18 S5 -1.1(7) . . . .
C41 C17 C18 S5 -179.3(5) . . . .
C16 C15 S5 C18 -1.4(5) . . . .
C14 C15 S5 C18 179.5(5) . . . .
C17 C18 S5 C15 1.4(5) . . . .
C19' C18 S5 C15 -180(2) . . . .
C19 C18 S5 C15 -176(2) . . . .
C17 C18 C19 C20 -178(4) . . . .
S5 C18 C19 C20 -2(6) . . . .
C17 C18 C19 S6 9(5) . . . .
S5 C18 C19 S6 -174.5(18) . . . .
C20 C19 S6 C22 3(5) . . . .
C18 C19 S6 C22 177(5) . . . .
C18 C19 C20 C21 178(6) . . . .
S6 C19 C20 C21 -9(7) . . . .
C19 C20 C21 C22 12(11) . . . .
C19 C20 C21 S7 -178(8) . . . .
C20 C21 C22 C23 176(7) . . . .
S7 C21 C22 C23 3(12) . . . .
C20 C21 C22 S6 -10(12) . . . .
S7 C21 C22 S6 178(6) . . . .
C19 S6 C22 C21 4(8) . . . .
C19 S6 C22 C23 177(10) . . . .
C21 C22 C23 C24 -13(11) . . . .
S6 C22 C23 C24 174(8) . . . .
C22 C23 C24 C25 169(6) . . . .
C22 C23 C24 S7 16(6) . . . .
C22 C21 S7 C24 5(8) . . . .
C20 C21 S7 C24 -165(10) . . . .
C23 C24 S7 C21 -12(5) . . . .
C25 C24 S7 C21 -170(5) . . . .
C17 C18 C19' C20' 25(6) . . . .
S5 C18 C19' C20' -154(4) . . . .
C17 C18 C19' S6' -167.0(13) . . . .
S5 C18 C19' S6' 14(4) . . . .
C20' C19' S6' C22' -8(5) . . . .
C18 C19' S6' C22' -179(5) . . . .
C18 C19' C20' C21' -173(6) . . . .
S6' C19' C20' C21' 19(5) . . . .
C19' C20' C21' C22' -25(10) . . . .
C19' C20' C21' S7' 174(7) . . . .
C20' C21' C22' C23' -172(7) . . . .
S7' C21' C22' C23' -7(11) . . . .
C20' C21' C22' S6' 18(11) . . . .
S7' C21' C22' S6' -177(5) . . . .
C19' S6' C22' C21' -5(8) . . . .
C19' S6' C22' C23' -172(10) . . . .
C21' C22' C23' C24' 1(11) . . . .
S6' C22' C23' C24' 167(8) . . . .
C22' C23' C24' C25' 165(6) . . . .
C22' C23' C24' S7' 5(6) . . . .
C22' C21' S7' C24' 8(8) . . . .
C20' C21' S7' C24' 170(8) . . . .
C23' C24' S7' C21' -8(4) . . . .
C25' C24' S7' C21' -171(5) . . . .
C4 C3 C29 C30 -79.2(7) . . . .
C2 C3 C29 C30 97.7(7) . . . .
C3 C29 C30 C31 171.6(6) . . . .
C29 C30 C31 C32 -177.9(6) . . . .
C30 C31 C32 C33 179.3(7) . . . .
C31 C32 C33 C34 -179.9(8) . . . .
C11 C12 C35 C36 169.6(5) . . . .
C13 C12 C35 C36 -12.4(8) . . . .
C12 C35 C36 C37 -169.5(5) . . . .
C35 C36 C37 C38 171.9(5) . . . .
C36 C37 C38 C39 -169.9(6) . . . .
C37 C38 C39 C40 171.4(7) . . . .
C18 C17 C41 C42 -87.5(8) . . . .
C16 C17 C41 C42 94.4(7) . . . .
C17 C41 C42 C43 -179.9(6) . . . .
C41 C42 C43 C44 -174.3(6) . . . .
C42 C43 C44 C45 178.0(6) . . . .
C43 C44 C45 C46 -176.9(7) . . . .
C23 C24 C25 C26 24(8) . . . .
S7 C24 C25 C26 176(4) . . . .
C23 C24 C25 S8 -147(4) . . . .
S7 C24 C25 S8 5(6) . . . .
C24 C25 C26 C27 173(5) . . . .
S8 C25 C26 C27 -16(5) . . . .
C24 C25 C26 C47 9(7) . . . .
S8 C25 C26 C47 -180(3) . . . .
C25 C26 C27 C28 13(5) . . . .
C47 C26 C27 C28 177(3) . . . .
C26 C27 C28 S8 -4(4) . . . .
C27 C28 S8 C25 -4(3) . . . .
C26 C25 S8 C28 11(4) . . . .
C24 C25 S8 C28 -177(4) . . . .
C25 C26 C47 C48 154(3) . . . .
C27 C26 C47 C48 -9(4) . . . .
C26 C47 C48 C49 174(2) . . . .
C47 C48 C49 C50 103(5) . . . .
C48 C49 C50 C51 99(5) . . . .
C49 C50 C51 C52 172(3) . . . .
C23' C24' C25' C26' -175(4) . . . .
S7' C24' C25' C26' -16(7) . . . .
C23' C24' C25' S8' 0(6) . . . .
S7' C24' C25' S8' 159(2) . . . .
C24' C25' C26' C27' -167(5) . . . .
S8' C25' C26' C27' 18(5) . . . .
C24' C25' C26' C47' -9(7) . . . .
S8' C25' C26' C47' 175(2) . . . .
C25' C26' C27' C28' -16(5) . . . .
C47' C26' C27' C28' -175(2) . . . .
C26' C27' C28' S8' 7(4) . . . .
C27' C28' S8' C25' 3(3) . . . .
C26' C25' S8' C28' -12(3) . . . .
C24' C25' S8' C28' 172(4) . . . .
C25' C26' C47' C48' 103(4) . . . .
C27' C26' C47' C48' -101(3) . . . .
C26' C47' C48' C49' 77(3) . . . .
C47' C48' C49' C50' 98(13) . . . .
C48' C49' C50' C51' 78(13) . . . .
C49' C50' C51' C52' 175(3) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168339175
