#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:07:09 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178421 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/42/4024253.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_4024253
loop_
_publ_author_name
'Angelica L. P. Cornacchio'
'Jacquelyn T. Price'
'Michael C. Jennings'
'Robert McDonald'
'Viktor N. Staroverov'
'Nathan D. Jones'
_publ_section_title
;
Meta-Substituted Thienyl Benzenes: A Comparative Synthetic, Structural and
Computational Study
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              530
_journal_page_last               544
_journal_paper_doi               10.1021/jo801771d
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C30 H18 S6'
_chemical_formula_sum            'C30 H18 S6'
_chemical_formula_weight         570.80
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.3457(5)
_cell_length_b                   23.4327(16)
_cell_length_c                   29.416(2)
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      18.31
_cell_measurement_theta_min      2.22
_cell_volume                     5063.4(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.1312
_diffrn_reflns_av_sigmaI/netI    0.1001
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            35079
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_T_max  0.9889
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.46(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         8902
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0619P)²+0.3930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                5414
_reflns_number_total             8902
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo801771d_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4024253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
S21 S 0.5427(2) 0.27390(7) 0.32878(6) 0.0397(4) Uani 1 1 d . . .
S22 S 0.6109(3) 0.09815(7) 0.36328(6) 0.0483(5) Uani 1 1 d . . .
S31 S 0.5500(3) 0.49704(7) 0.33287(6) 0.0446(5) Uani 1 1 d . . .
S32 S 0.5134(3) 0.67398(8) 0.37771(6) 0.0545(5) Uani 1 1 d . . .
S41 S 0.4714(3) 0.44139(7) 0.09815(6) 0.0394(4) Uani 1 1 d . . .
S42 S 0.2960(3) 0.41302(9) -0.04201(6) 0.0529(5) Uani 1 1 d . . .
C11 C 0.4367(8) 0.3350(3) 0.2520(2) 0.0342(17) Uani 1 1 d . . .
C12 C 0.4611(9) 0.3872(3) 0.2751(2) 0.0355(16) Uani 1 1 d . . .
H12 H 0.4768 0.3869 0.3071 0.043 Uiso 1 1 calc R . .
C13 C 0.4629(9) 0.4392(3) 0.2522(2) 0.0349(16) Uani 1 1 d . . .
C14 C 0.4394(9) 0.4380(3) 0.2052(2) 0.0386(17) Uani 1 1 d . . .
H14 H 0.4419 0.4730 0.1889 0.046 Uiso 1 1 calc R . .
C15 C 0.4123(8) 0.3876(3) 0.1811(2) 0.0372(17) Uani 1 1 d . . .
C16 C 0.4122(9) 0.3366(3) 0.2051(2) 0.0409(18) Uani 1 1 d . . .
H16 H 0.3948 0.3018 0.1891 0.049 Uiso 1 1 calc R . .
C21 C 0.4354(9) 0.2807(3) 0.2767(2) 0.0355(17) Uani 1 1 d . . .
C22 C 0.3652(9) 0.2299(3) 0.2633(2) 0.0410(18) Uani 1 1 d . . .
H22 H 0.3015 0.2247 0.2355 0.049 Uiso 1 1 calc R . .
C23 C 0.3963(10) 0.1854(3) 0.2948(2) 0.0432(18) Uani 1 1 d . . .
H23 H 0.3549 0.1474 0.2902 0.052 Uiso 1 1 calc R . .
C24 C 0.4893(9) 0.2017(3) 0.3316(2) 0.0381(16) Uani 1 1 d . . .
C25 C 0.5514(9) 0.1686(3) 0.3710(2) 0.0377(17) Uani 1 1 d . . .
C26 C 0.5779(10) 0.1836(3) 0.4160(2) 0.0448(19) Uani 1 1 d . . .
H26 H 0.5518 0.2204 0.4278 0.054 Uiso 1 1 calc R . .
C27 C 0.6483(10) 0.1382(3) 0.4424(2) 0.050(2) Uani 1 1 d . . .
H27 H 0.6771 0.1414 0.4738 0.060 Uiso 1 1 calc R . .
C28 C 0.6696(9) 0.0906(3) 0.4186(2) 0.0449(19) Uani 1 1 d . . .
H28 H 0.7132 0.0559 0.4312 0.054 Uiso 1 1 calc R . .
C31 C 0.4813(9) 0.4931(3) 0.2768(2) 0.0347(16) Uani 1 1 d . . .
C32 C 0.4486(10) 0.5468(3) 0.2614(2) 0.048(2) Uani 1 1 d . . .
H32 H 0.4106 0.5546 0.2312 0.057 Uiso 1 1 calc R . .
C33 C 0.4757(10) 0.5900(3) 0.2938(2) 0.0488(19) Uani 1 1 d . . .
H33 H 0.4567 0.6293 0.2875 0.059 Uiso 1 1 calc R . .
C34 C 0.5309(9) 0.5706(2) 0.3345(2) 0.0360(15) Uani 1 1 d . . .
C35 C 0.5732(8) 0.6033(3) 0.3750(2) 0.0347(16) Uani 1 1 d . . .
C36 C 0.6623(9) 0.5872(3) 0.4146(2) 0.0414(17) Uani 1 1 d . . .
H36 H 0.7059 0.5497 0.4204 0.050 Uiso 1 1 calc R . .
C37 C 0.6800(11) 0.6329(4) 0.4451(3) 0.059(2) Uani 1 1 d . . .
H37 H 0.7399 0.6299 0.4736 0.071 Uiso 1 1 calc R . .
C38 C 0.6040(11) 0.6814(4) 0.4300(3) 0.062(2) Uani 1 1 d . . .
H38 H 0.6016 0.7160 0.4469 0.074 Uiso 1 1 calc R . .
C41 C 0.3844(9) 0.3873(3) 0.1318(2) 0.0388(17) Uani 1 1 d . . .
C42 C 0.2971(10) 0.3482(3) 0.1051(2) 0.0431(18) Uani 1 1 d . . .
H42 H 0.2429 0.3145 0.1170 0.052 Uiso 1 1 calc R . .
C43 C 0.2943(10) 0.3615(3) 0.0593(2) 0.0451(19) Uani 1 1 d . . .
H43 H 0.2364 0.3384 0.0371 0.054 Uiso 1 1 calc R . .
C44 C 0.3829(9) 0.4111(3) 0.0491(2) 0.0373(16) Uani 1 1 d . . .
C45 C 0.4029(8) 0.4400(3) 0.0055(2) 0.0362(17) Uani 1 1 d . . .
C46 C 0.4898(9) 0.4906(3) -0.0047(2) 0.0363(16) Uani 1 1 d . . .
H46 H 0.5555 0.5127 0.0169 0.044 Uiso 1 1 calc R . .
C47 C 0.4698(10) 0.5058(3) -0.0506(2) 0.0460(18) Uani 1 1 d . . .
H47 H 0.5210 0.5393 -0.0634 0.055 Uiso 1 1 calc R . .
C48 C 0.3701(11) 0.4676(3) -0.0746(2) 0.052(2) Uani 1 1 d . . .
H48 H 0.3448 0.4711 -0.1061 0.062 Uiso 1 1 calc R . .
S61 S 0.0150(3) 0.14617(7) 0.17473(6) 0.0429(5) Uani 1 1 d . . .
S62 S -0.2029(3) 0.31210(8) 0.13336(7) 0.0575(6) Uani 1 1 d . . .
S71 S -0.0279(3) -0.07866(7) 0.16929(6) 0.0449(5) Uani 1 1 d . . .
S72 S -0.0037(3) -0.25444(8) 0.12368(6) 0.0604(6) Uani 1 1 d . . .
S81 S 0.1406(2) 0.08308(8) 0.40454(6) 0.0399(4) Uani 1 1 d . . .
S82A S 0.0276(5) 0.05823(13) 0.54700(10) 0.0480(8) Uani 0.75 1 d PD A 1
S82B S 0.250(3) 0.1358(7) 0.5124(7) 0.064(6) Uiso 0.25 1 d PD A 2
C51 C 0.0122(9) 0.0810(3) 0.2541(2) 0.0374(16) Uani 1 1 d . . .
C52 C 0.0142(9) 0.0298(3) 0.2296(2) 0.0385(17) Uani 1 1 d . . .
H52 H -0.0005 0.0307 0.1975 0.046 Uiso 1 1 calc R . .
C53 C 0.0373(9) -0.0226(3) 0.2515(2) 0.0368(17) Uani 1 1 d . . .
C54 C 0.0599(9) -0.0231(3) 0.2980(2) 0.0371(17) Uani 1 1 d . . .
H54 H 0.0771 -0.0586 0.3131 0.045 Uiso 1 1 calc R . .
C55 C 0.0580(9) 0.0269(3) 0.3234(2) 0.0364(16) Uani 1 1 d . . .
C56 C 0.0345(9) 0.0789(3) 0.3006(2) 0.0389(17) Uani 1 1 d . . .
H56 H 0.0339 0.1134 0.3176 0.047 Uiso 1 1 calc R . .
C61 C -0.0330(9) 0.1349(3) 0.2311(2) 0.0356(16) Uani 1 1 d . . .
C62 C -0.1225(9) 0.1808(3) 0.2491(2) 0.0385(17) Uani 1 1 d . . .
H62 H -0.1569 0.1837 0.2801 0.046 Uiso 1 1 calc R . .
C63 C -0.1582(9) 0.2235(3) 0.2162(2) 0.0405(18) Uani 1 1 d . . .
H63 H -0.2251 0.2572 0.2228 0.049 Uiso 1 1 calc R . .
C64 C -0.0892(8) 0.2124(3) 0.1745(2) 0.0350(16) Uani 1 1 d . . .
C65 C -0.1057(9) 0.2450(3) 0.1329(2) 0.0385(17) Uani 1 1 d . . .
C66 C -0.0590(9) 0.2297(3) 0.0897(2) 0.0435(19) Uani 1 1 d . . .
H66 H -0.0005 0.1948 0.0821 0.052 Uiso 1 1 calc R . .
C67 C -0.1076(11) 0.2717(3) 0.0576(3) 0.054(2) Uani 1 1 d . . .
H67 H -0.0865 0.2677 0.0259 0.065 Uiso 1 1 calc R . .
C68 C -0.1863(11) 0.3177(4) 0.0760(3) 0.064(2) Uani 1 1 d . . .
H68 H -0.2278 0.3497 0.0590 0.077 Uiso 1 1 calc R . .
C71 C 0.0250(9) -0.0768(3) 0.2267(2) 0.0360(16) Uani 1 1 d . . .
C72 C 0.0415(11) -0.1304(3) 0.2432(2) 0.051(2) Uani 1 1 d . . .
H72 H 0.0725 -0.1385 0.2739 0.061 Uiso 1 1 calc R . .
C73 C 0.0087(10) -0.1732(3) 0.2107(2) 0.0427(18) Uani 1 1 d . . .
H73 H 0.0141 -0.2128 0.2172 0.051 Uiso 1 1 calc R . .
C74 C -0.0314(8) -0.1520(2) 0.1690(2) 0.0334(15) Uani 1 1 d . . .
C75 C -0.0721(9) -0.1846(3) 0.1275(2) 0.0395(17) Uani 1 1 d . . .
C76 C -0.1678(10) -0.1666(3) 0.0883(2) 0.0424(19) Uani 1 1 d . . .
H76 H -0.2182 -0.1297 0.0839 0.051 Uiso 1 1 calc R . .
C77 C -0.1768(14) -0.2118(4) 0.0569(3) 0.085(3) Uani 1 1 d . . .
H77 H -0.2343 -0.2085 0.0281 0.102 Uiso 1 1 calc R . .
C78 C -0.0959(13) -0.2608(3) 0.0715(3) 0.074(3) Uani 1 1 d . . .
H78 H -0.0918 -0.2949 0.0540 0.089 Uiso 1 1 calc R . .
C81 C 0.0711(9) 0.0243(3) 0.3734(2) 0.0374(17) Uani 1 1 d . . .
C82 C 0.0231(9) -0.0196(3) 0.4021(2) 0.0346(15) Uani 1 1 d . . .
H82 H -0.0168 -0.0559 0.3917 0.042 Uiso 1 1 calc R . .
C83 C 0.0393(9) -0.0052(3) 0.4483(2) 0.0397(17) Uani 1 1 d . . .
H83 H 0.0092 -0.0307 0.4723 0.048 Uiso 1 1 calc R . .
C84 C 0.1019(9) 0.0483(3) 0.4555(2) 0.0377(17) Uani 1 1 d . A .
C85 C 0.1256(8) 0.0788(3) 0.4985(2) 0.0331(16) Uani 1 1 d D . .
C86A C 0.234(2) 0.1272(7) 0.5031(5) 0.037(4) Uani 0.75 1 d PD A 1
H86A H 0.3027 0.1449 0.4798 0.044 Uiso 0.75 1 calc PR A 1
C87A C 0.2216(15) 0.1465(4) 0.5515(4) 0.036(2) Uani 0.75 1 d PD A 1
H87A H 0.2814 0.1796 0.5626 0.043 Uiso 0.75 1 calc PR A 1
C88A C 0.1190(19) 0.1127(4) 0.5778(3) 0.048(3) Uani 0.75 1 d PD A 1
H88A H 0.0996 0.1184 0.6094 0.058 Uiso 0.75 1 calc PR A 1
C86B C 0.023(6) 0.0522(19) 0.5321(11) 0.062(11) Uiso 0.25 1 d PD A 2
H86B H -0.0498 0.0187 0.5312 0.074 Uiso 0.25 1 calc PR A 2
C87B C 0.063(6) 0.0927(17) 0.5701(14) 0.062(11) Uiso 0.25 1 d PD A 2
H87B H 0.0031 0.0863 0.5983 0.074 Uiso 0.25 1 calc PR A 2
C88B C 0.176(7) 0.137(2) 0.5673(9) 0.062(11) Uiso 0.25 1 d PD A 2
H88B H 0.2084 0.1635 0.5905 0.074 Uiso 0.25 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 S21 C24 91.7(3) . . ?
C28 S22 C25 92.2(3) . . ?
C31 S31 C34 93.2(3) . . ?
C38 S32 C35 92.4(4) . . ?
C41 S41 C44 92.1(3) . . ?
C48 S42 C45 92.0(4) . . ?
C16 C11 C12 118.1(6) . . ?
C16 C11 C21 120.9(6) . . ?
C12 C11 C21 121.0(6) . . ?
C13 C12 C11 121.8(6) . . ?
C12 C13 C14 117.5(6) . . ?
C12 C13 C31 121.2(6) . . ?
C14 C13 C31 121.3(6) . . ?
C15 C14 C13 122.7(6) . . ?
C16 C15 C14 118.2(6) . . ?
C16 C15 C41 119.9(6) . . ?
C14 C15 C41 121.9(6) . . ?
C15 C16 C11 121.7(6) . . ?
C22 C21 C11 128.4(6) . . ?
C22 C21 S21 110.5(5) . . ?
C11 C21 S21 121.1(5) . . ?
C21 C22 C23 113.3(6) . . ?
C24 C23 C22 113.8(6) . . ?
C23 C24 C25 130.4(6) . . ?
C23 C24 S21 110.7(5) . . ?
C25 C24 S21 118.8(5) . . ?
C26 C25 C24 131.7(6) . . ?
C26 C25 S22 109.6(5) . . ?
C24 C25 S22 118.7(5) . . ?
C25 C26 C27 112.7(6) . . ?
C28 C27 C26 112.6(7) . . ?
C27 C28 S22 113.0(6) . . ?
C32 C31 C13 128.3(6) . . ?
C32 C31 S31 108.6(5) . . ?
C13 C31 S31 123.1(5) . . ?
C31 C32 C33 114.7(6) . . ?
C34 C33 C32 113.8(6) . . ?
C33 C34 C35 128.1(6) . . ?
C33 C34 S31 109.7(5) . . ?
C35 C34 S31 122.1(5) . . ?
C36 C35 C34 130.3(6) . . ?
C36 C35 S32 110.1(5) . . ?
C34 C35 S32 119.6(5) . . ?
C35 C36 C37 111.8(7) . . ?
C38 C37 C36 113.4(7) . . ?
C37 C38 S32 112.2(6) . . ?
C42 C41 C15 129.6(6) . . ?
C42 C41 S41 109.7(5) . . ?
C15 C41 S41 120.7(5) . . ?
C41 C42 C43 114.5(6) . . ?
C44 C43 C42 113.5(6) . . ?
C43 C44 C45 129.5(6) . . ?
C43 C44 S41 110.2(5) . . ?
C45 C44 S41 120.3(5) . . ?
C46 C45 C44 129.5(6) . . ?
C46 C45 S42 110.5(5) . . ?
C44 C45 S42 119.8(5) . . ?
C45 C46 C47 112.2(6) . . ?
C48 C47 C46 113.1(6) . . ?
C47 C48 S42 112.2(5) . . ?
C61 S61 C64 92.9(3) . . ?
C68 S62 C65 91.9(4) . . ?
C74 S71 C71 91.9(3) . . ?
C78 S72 C75 91.5(4) . . ?
C84 S81 C81 92.0(3) . . ?
C85 S82A C88A 93.9(4) . . ?
C85 S82B C88B 94.3(15) . . ?
C56 C51 C52 118.6(6) . . ?
C56 C51 C61 120.9(6) . . ?
C52 C51 C61 120.1(5) . . ?
C53 C52 C51 121.1(6) . . ?
C54 C53 C52 118.8(6) . . ?
C54 C53 C71 119.5(6) . . ?
C52 C53 C71 121.6(6) . . ?
C53 C54 C55 121.6(6) . . ?
C54 C55 C56 118.5(6) . . ?
C54 C55 C81 120.1(6) . . ?
C56 C55 C81 121.3(6) . . ?
C51 C56 C55 121.3(6) . . ?
C62 C61 C51 127.4(6) . . ?
C62 C61 S61 110.5(5) . . ?
C51 C61 S61 122.0(5) . . ?
C61 C62 C63 112.4(6) . . ?
C64 C63 C62 114.4(6) . . ?
C63 C64 C65 129.3(6) . . ?
C63 C64 S61 109.6(5) . . ?
C65 C64 S61 120.9(5) . . ?
C66 C65 C64 128.9(6) . . ?
C66 C65 S62 110.5(5) . . ?
C64 C65 S62 120.6(5) . . ?
C65 C66 C67 112.1(6) . . ?
C68 C67 C66 113.7(7) . . ?
C67 C68 S62 111.7(6) . . ?
C72 C71 C53 128.4(6) . . ?
C72 C71 S71 110.2(5) . . ?
C53 C71 S71 121.3(5) . . ?
C71 C72 C73 113.8(6) . . ?
C74 C73 C72 113.1(6) . . ?
C73 C74 C75 127.2(6) . . ?
C73 C74 S71 111.0(5) . . ?
C75 C74 S71 121.9(5) . . ?
C76 C75 C74 128.5(6) . . ?
C76 C75 S72 112.0(5) . . ?
C74 C75 S72 119.4(5) . . ?
C77 C76 C75 109.6(7) . . ?
C78 C77 C76 114.0(7) . . ?
C77 C78 S72 112.9(6) . . ?
C82 C81 C55 128.6(6) . . ?
C82 C81 S81 110.4(5) . . ?
C55 C81 S81 120.9(5) . . ?
C81 C82 C83 113.0(6) . . ?
C84 C83 C82 113.7(6) . . ?
C83 C84 C85 129.0(6) . . ?
C83 C84 S81 110.9(5) . . ?
C85 C84 S81 120.0(5) . . ?
C86A C85 C84 123.5(9) . . ?
C86B C85 C84 109.3(19) . . ?
C86B C85 S82B 118.7(18) . . ?
C84 C85 S82B 132.0(9) . . ?
C86A C85 S82A 113.4(8) . . ?
C84 C85 S82A 123.1(5) . . ?
C85 C86A C87A 107.9(13) . . ?
C88A C87A C86A 113.8(9) . . ?
C87A C88A S82A 111.0(7) . . ?
C85 C86B C87B 98(3) . . ?
C88B C87B C86B 125(4) . . ?
C87B C88B S82B 104(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S21 C21 1.731(6) . ?
S21 C24 1.740(6) . ?
S22 C28 1.692(7) . ?
S22 C25 1.722(6) . ?
S31 C31 1.728(6) . ?
S31 C34 1.729(6) . ?
S32 C38 1.686(8) . ?
S32 C35 1.715(6) . ?
S41 C41 1.731(7) . ?
S41 C44 1.733(6) . ?
S42 C48 1.688(8) . ?
S42 C45 1.723(6) . ?
C11 C16 1.390(8) . ?
C11 C12 1.411(8) . ?
C11 C21 1.466(8) . ?
C12 C13 1.391(8) . ?
C13 C14 1.393(8) . ?
C13 C31 1.461(8) . ?
C14 C15 1.390(8) . ?
C15 C16 1.389(8) . ?
C15 C41 1.467(9) . ?
C21 C22 1.356(8) . ?
C22 C23 1.414(9) . ?
C23 C24 1.336(9) . ?
C24 C25 1.467(9) . ?
C25 C26 1.381(9) . ?
C26 C27 1.417(9) . ?
C27 C28 1.327(9) . ?
C31 C32 1.360(8) . ?
C32 C33 1.403(9) . ?
C33 C34 1.343(8) . ?
C34 C35 1.451(8) . ?
C35 C36 1.389(8) . ?
C36 C37 1.404(9) . ?
C37 C38 1.341(10) . ?
C41 C42 1.366(9) . ?
C42 C43 1.384(9) . ?
C43 C44 1.365(9) . ?
C44 C45 1.459(8) . ?
C45 C46 1.379(9) . ?
C46 C47 1.403(8) . ?
C47 C48 1.355(9) . ?
S61 C61 1.717(6) . ?
S61 C64 1.730(6) . ?
S62 C68 1.697(8) . ?
S62 C65 1.727(7) . ?
S71 C74 1.719(6) . ?
S71 C71 1.734(6) . ?
S72 C78 1.685(8) . ?
S72 C75 1.716(7) . ?
S81 C84 1.730(7) . ?
S81 C81 1.731(6) . ?
S82A C85 1.670(7) . ?
S82A C88A 1.703(9) . ?
S82B C85 1.670(7) . ?
S82B C88B 1.703(9) . ?
C51 C56 1.379(8) . ?
C51 C52 1.400(8) . ?
C51 C61 1.470(8) . ?
C52 C53 1.397(8) . ?
C53 C54 1.377(8) . ?
C53 C71 1.468(8) . ?
C54 C55 1.389(8) . ?
C55 C56 1.401(8) . ?
C55 C81 1.477(9) . ?
C61 C62 1.367(8) . ?
C62 C63 1.417(8) . ?
C63 C64 1.351(8) . ?
C64 C65 1.448(9) . ?
C65 C66 1.366(9) . ?
C66 C67 1.409(9) . ?
C67 C68 1.338(10) . ?
C71 C72 1.352(9) . ?
C72 C73 1.406(9) . ?
C73 C74 1.355(8) . ?
C74 C75 1.469(9) . ?
C75 C76 1.415(9) . ?
C76 C77 1.407(11) . ?
C77 C78 1.361(12) . ?
C81 C82 1.375(8) . ?
C82 C83 1.408(8) . ?
C83 C84 1.353(8) . ?
C84 C85 1.461(8) . ?
C85 C86A 1.391(17) . ?
C85 C86B 1.391(17) . ?
C86A C87A 1.496(18) . ?
C87A C88A 1.338(13) . ?
C86B C87B 1.496(18) . ?
C87B C88B 1.338(13) . ?
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
_geom_torsion_publ_flag
C16 C11 C12 C13 -0.6(10) . . . . ?
C21 C11 C12 C13 180.0(6) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C11 C12 C13 C31 177.6(6) . . . . ?
C12 C13 C14 C15 0.9(10) . . . . ?
C31 C13 C14 C15 -176.7(6) . . . . ?
C13 C14 C15 C16 -1.2(10) . . . . ?
C13 C14 C15 C41 178.8(6) . . . . ?
C14 C15 C16 C11 0.5(10) . . . . ?
C41 C15 C16 C11 -179.5(6) . . . . ?
C12 C11 C16 C15 0.4(10) . . . . ?
C21 C11 C16 C15 179.8(6) . . . . ?
C16 C11 C21 C22 -19.8(11) . . . . ?
C12 C11 C21 C22 159.6(7) . . . . ?
C16 C11 C21 S21 156.5(5) . . . . ?
C12 C11 C21 S21 -24.1(9) . . . . ?
C24 S21 C21 C22 -0.2(5) . . . . ?
C24 S21 C21 C11 -177.1(6) . . . . ?
C11 C21 C22 C23 176.9(6) . . . . ?
S21 C21 C22 C23 0.3(8) . . . . ?
C21 C22 C23 C24 -0.3(9) . . . . ?
C22 C23 C24 C25 -178.6(7) . . . . ?
C22 C23 C24 S21 0.1(8) . . . . ?
C21 S21 C24 C23 0.0(5) . . . . ?
C21 S21 C24 C25 178.9(5) . . . . ?
C23 C24 C25 C26 -149.3(8) . . . . ?
S21 C24 C25 C26 32.1(10) . . . . ?
C23 C24 C25 S22 32.6(10) . . . . ?
S21 C24 C25 S22 -146.0(4) . . . . ?
C28 S22 C25 C26 -0.3(6) . . . . ?
C28 S22 C25 C24 178.2(6) . . . . ?
C24 C25 C26 C27 -177.2(7) . . . . ?
S22 C25 C26 C27 1.1(8) . . . . ?
C25 C26 C27 C28 -1.5(10) . . . . ?
C26 C27 C28 S22 1.2(9) . . . . ?
C25 S22 C28 C27 -0.5(6) . . . . ?
C12 C13 C31 C32 -165.2(7) . . . . ?
C14 C13 C31 C32 12.3(11) . . . . ?
C12 C13 C31 S31 14.2(9) . . . . ?
C14 C13 C31 S31 -168.3(5) . . . . ?
C34 S31 C31 C32 0.6(6) . . . . ?
C34 S31 C31 C13 -178.9(6) . . . . ?
C13 C31 C32 C33 178.7(7) . . . . ?
S31 C31 C32 C33 -0.7(8) . . . . ?
C31 C32 C33 C34 0.5(10) . . . . ?
C32 C33 C34 C35 179.2(6) . . . . ?
C32 C33 C34 S31 0.0(8) . . . . ?
C31 S31 C34 C33 -0.3(6) . . . . ?
C31 S31 C34 C35 -179.6(5) . . . . ?
C33 C34 C35 C36 -166.3(7) . . . . ?
S31 C34 C35 C36 12.8(10) . . . . ?
C33 C34 C35 S32 12.4(10) . . . . ?
S31 C34 C35 S32 -168.4(4) . . . . ?
C38 S32 C35 C36 -0.1(5) . . . . ?
C38 S32 C35 C34 -179.1(5) . . . . ?
C34 C35 C36 C37 178.1(6) . . . . ?
S32 C35 C36 C37 -0.8(7) . . . . ?
C35 C36 C37 C38 1.5(10) . . . . ?
C36 C37 C38 S32 -1.6(9) . . . . ?
C35 S32 C38 C37 1.0(7) . . . . ?
C16 C15 C41 C42 25.1(11) . . . . ?
C14 C15 C41 C42 -154.8(7) . . . . ?
C16 C15 C41 S41 -153.5(5) . . . . ?
C14 C15 C41 S41 26.5(9) . . . . ?
C44 S41 C41 C42 1.6(5) . . . . ?
C44 S41 C41 C15 -179.5(5) . . . . ?
C15 C41 C42 C43 179.4(7) . . . . ?
S41 C41 C42 C43 -1.8(8) . . . . ?
C41 C42 C43 C44 1.2(10) . . . . ?
C42 C43 C44 C45 -177.4(6) . . . . ?
C42 C43 C44 S41 0.1(8) . . . . ?
C41 S41 C44 C43 -0.9(5) . . . . ?
C41 S41 C44 C45 176.8(5) . . . . ?
C43 C44 C45 C46 178.8(7) . . . . ?
S41 C44 C45 C46 1.6(10) . . . . ?
C43 C44 C45 S42 3.4(10) . . . . ?
S41 C44 C45 S42 -173.8(4) . . . . ?
C48 S42 C45 C46 1.1(6) . . . . ?
C48 S42 C45 C44 177.3(5) . . . . ?
C44 C45 C46 C47 -176.6(6) . . . . ?
S42 C45 C46 C47 -0.8(8) . . . . ?
C45 C46 C47 C48 0.1(9) . . . . ?
C46 C47 C48 S42 0.8(8) . . . . ?
C45 S42 C48 C47 -1.0(6) . . . . ?
C56 C51 C52 C53 0.3(10) . . . . ?
C61 C51 C52 C53 -173.0(6) . . . . ?
C51 C52 C53 C54 -0.5(10) . . . . ?
C51 C52 C53 C71 175.0(6) . . . . ?
C52 C53 C54 C55 0.7(11) . . . . ?
C71 C53 C54 C55 -174.9(6) . . . . ?
C53 C54 C55 C56 -0.7(10) . . . . ?
C53 C54 C55 C81 176.2(6) . . . . ?
C52 C51 C56 C55 -0.3(10) . . . . ?
C61 C51 C56 C55 173.0(6) . . . . ?
C54 C55 C56 C51 0.5(10) . . . . ?
C81 C55 C56 C51 -176.4(6) . . . . ?
C56 C51 C61 C62 -26.6(11) . . . . ?
C52 C51 C61 C62 146.6(7) . . . . ?
C56 C51 C61 S61 156.6(5) . . . . ?
C52 C51 C61 S61 -30.2(9) . . . . ?
C64 S61 C61 C62 -1.1(5) . . . . ?
C64 S61 C61 C51 176.2(6) . . . . ?
C51 C61 C62 C63 -174.4(6) . . . . ?
S61 C61 C62 C63 2.7(8) . . . . ?
C61 C62 C63 C64 -3.5(9) . . . . ?
C62 C63 C64 C65 177.2(6) . . . . ?
C62 C63 C64 S61 2.5(7) . . . . ?
C61 S61 C64 C63 -0.8(5) . . . . ?
C61 S61 C64 C65 -176.0(5) . . . . ?
C63 C64 C65 C66 -169.3(7) . . . . ?
S61 C64 C65 C66 4.8(10) . . . . ?
C63 C64 C65 S62 8.1(10) . . . . ?
S61 C64 C65 S62 -177.8(4) . . . . ?
C68 S62 C65 C66 1.8(6) . . . . ?
C68 S62 C65 C64 -176.1(6) . . . . ?
C64 C65 C66 C67 175.9(7) . . . . ?
S62 C65 C66 C67 -1.8(8) . . . . ?
C65 C66 C67 C68 0.9(10) . . . . ?
C66 C67 C68 S62 0.5(9) . . . . ?
C65 S62 C68 C67 -1.3(7) . . . . ?
C54 C53 C71 C72 -3.5(11) . . . . ?
C52 C53 C71 C72 -179.0(7) . . . . ?
C54 C53 C71 S71 172.9(5) . . . . ?
C52 C53 C71 S71 -2.6(9) . . . . ?
C74 S71 C71 C72 1.2(6) . . . . ?
C74 S71 C71 C53 -175.8(6) . . . . ?
C53 C71 C72 C73 175.5(7) . . . . ?
S71 C71 C72 C73 -1.3(9) . . . . ?
C71 C72 C73 C74 0.6(10) . . . . ?
C72 C73 C74 C75 179.8(7) . . . . ?
C72 C73 C74 S71 0.3(8) . . . . ?
C71 S71 C74 C73 -0.9(6) . . . . ?
C71 S71 C74 C75 179.6(5) . . . . ?
C73 C74 C75 C76 158.1(7) . . . . ?
S71 C74 C75 C76 -22.5(10) . . . . ?
C73 C74 C75 S72 -20.5(9) . . . . ?
S71 C74 C75 S72 158.9(4) . . . . ?
C78 S72 C75 C76 0.5(6) . . . . ?
C78 S72 C75 C74 179.3(6) . . . . ?
C74 C75 C76 C77 -179.4(7) . . . . ?
S72 C75 C76 C77 -0.8(8) . . . . ?
C75 C76 C77 C78 0.7(10) . . . . ?
C76 C77 C78 S72 -0.4(11) . . . . ?
C75 S72 C78 C77 -0.1(8) . . . . ?
C54 C55 C81 C82 -25.2(11) . . . . ?
C56 C55 C81 C82 151.6(7) . . . . ?
C54 C55 C81 S81 159.4(5) . . . . ?
C56 C55 C81 S81 -23.8(9) . . . . ?
C84 S81 C81 C82 -0.7(5) . . . . ?
C84 S81 C81 C55 175.5(5) . . . . ?
C55 C81 C82 C83 -174.7(6) . . . . ?
S81 C81 C82 C83 1.2(7) . . . . ?
C81 C82 C83 C84 -1.2(9) . . . . ?
C82 C83 C84 C85 176.1(6) . . . . ?
C82 C83 C84 S81 0.6(8) . . . . ?
C81 S81 C84 C83 0.0(5) . . . . ?
C81 S81 C84 C85 -175.9(5) . . . . ?
C83 C84 C85 C86A 162.5(11) . . . . ?
S81 C84 C85 C86A -22.4(12) . . . . ?
C83 C84 C85 C86B -18(3) . . . . ?
S81 C84 C85 C86B 157(2) . . . . ?
C83 C84 C85 S82B 160.6(12) . . . . ?
S81 C84 C85 S82B -24.3(13) . . . . ?
C83 C84 C85 S82A -16.6(10) . . . . ?
S81 C84 C85 S82A 158.5(4) . . . . ?
C88B S82B C85 C86B -3(4) . . . . ?
C88B S82B C85 C84 178(2) . . . . ?
C88A S82A C85 C86A 0.8(10) . . . . ?
C88A S82A C85 C84 179.9(6) . . . . ?
C84 C85 C86A C87A 179.2(8) . . . . ?
S82A C85 C86A C87A -1.6(14) . . . . ?
C85 C86A C87A C88A 2.0(16) . . . . ?
C86A C87A C88A S82A -1.5(13) . . . . ?
C85 S82A C88A C87A 0.5(9) . . . . ?
C84 C85 C86B C87B -177(3) . . . . ?
S82B C85 C86B C87B 4(4) . . . . ?
C85 C86B C87B C88B -4(7) . . . . ?
C86B C87B C88B S82B 2(8) . . . . ?
C85 S82B C88B C87B 1(5) . . . . ?
