#------------------------------------------------------------------------------
#$Date: 2019-10-01 12:51:39 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234273.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_7234273
loop_
_publ_author_name
'Cassandre Quinton'
'Mitsuharu Suzuki'
'Yoshitaka Kaneshige'
'Yuki Tatenaka'
'Chiho Katagiri'
'Yuji Yamaguchi'
'Daiki Kuzuhara'
'Naoki Aratani'
'Ken-ichi Nakayama'
'Hiroko Yamada'
_publ_section_title
;
 Evaluation of semiconducting molecular thin films solution-processed via
 the photoprecursor approach: the case of hexyl-substituted
 thienoanthracenes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5995
_journal_page_last               6005
_journal_paper_doi               10.1039/C5TC00794A
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C48 H58 O2 S4, 0.5(C6 H14)'
_chemical_formula_sum            'C51 H65 O2 S4'
_chemical_formula_weight         838.27
_chemical_name_common            C6-ATTDK
_chemical_name_systematic
;        
2,5,9,12-Tetrahexyl-7,14-dihydro-7,14-ethanoanthra
[1,2-b:4,3-b?:5,6-b??:8,7-b???]tetrathiophene-15,16-dione
;
_chemical_properties_physical    Light-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                104.6590(10)
_cell_angle_beta                 96.3200(10)
_cell_angle_gamma                103.8200(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9591(3)
_cell_length_b                   11.8130(3)
_cell_length_c                   19.6453(5)
_cell_measurement_reflns_used    24191
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     2349.57(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40866
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  0.9952
_exptl_absorpt_correction_T_min  0.9558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
Abscor (RIGAKU, 1995)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         10762
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0605
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1057P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                6811
_reflns_number_total             10762
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5995.cif
_cod_data_source_block           C6-ATTDK
_cod_database_code               7234273
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 0.35192(6) 0.15101(5) 0.44169(3) 0.04526(18) Uani 1 1 d . . .
S2 S 0.65965(6) 0.14918(6) 0.72609(4) 0.05166(19) Uani 1 1 d . . .
S3 S 0.77183(6) 0.33200(6) 0.36892(3) 0.04832(18) Uani 1 1 d . . .
S4 S 1.07321(6) 0.35477(6) 0.66063(3) 0.04577(18) Uani 1 1 d . . .
O1 O 0.61731(19) 0.55553(16) 0.56872(11) 0.0624(5) Uani 1 1 d . . .
O2 O 0.75412(18) 0.55553(16) 0.70061(10) 0.0589(5) Uani 1 1 d . . .
C1 C 0.6392(2) 0.3523(2) 0.51711(13) 0.0423(5) Uani 1 1 d . . .
H1 H 0.5911 0.3490 0.4700 0.051 Uiso 1 1 calc R . .
C2 C 0.7759(2) 0.3454(2) 0.51435(13) 0.0415(5) Uani 1 1 d . . .
C3 C 0.8440(2) 0.3483(2) 0.57874(13) 0.0414(5) Uani 1 1 d . . .
C4 C 0.7668(2) 0.3530(2) 0.63928(13) 0.0436(5) Uani 1 1 d . . .
H4 H 0.8154 0.3497 0.6846 0.052 Uiso 1 1 calc R . .
C5 C 0.6549(2) 0.4702(2) 0.57501(14) 0.0468(6) Uani 1 1 d . . .
C6 C 0.7301(2) 0.4708(2) 0.64698(14) 0.0470(6) Uani 1 1 d . . .
C7 C 0.6416(2) 0.2532(2) 0.61210(13) 0.0426(5) Uani 1 1 d . . .
C8 C 0.5736(2) 0.2529(2) 0.54839(13) 0.0407(5) Uani 1 1 d . . .
C9 C 0.4543(2) 0.1656(2) 0.51840(13) 0.0407(5) Uani 1 1 d . . .
C10 C 0.4042(2) 0.0772(2) 0.55237(13) 0.0410(5) Uani 1 1 d . . .
C11 C 0.4744(2) 0.0769(2) 0.61708(13) 0.0425(5) Uani 1 1 d . . .
C12 C 0.5913(2) 0.1654(2) 0.64654(13) 0.0421(5) Uani 1 1 d . . .
C13 C 0.9728(2) 0.3483(2) 0.58479(13) 0.0427(5) Uani 1 1 d . . .
C14 C 1.0364(2) 0.34389(19) 0.52549(13) 0.0420(5) Uani 1 1 d . . .
C15 C 0.9673(2) 0.33898(19) 0.45959(13) 0.0413(5) Uani 1 1 d . . .
C16 C 0.8377(2) 0.3407(2) 0.45455(13) 0.0418(5) Uani 1 1 d . . .
C17 C 0.2422(2) 0.0262(2) 0.45380(14) 0.0498(6) Uani 1 1 d . . .
C18 C 0.2832(2) -0.0008(2) 0.51322(14) 0.0480(6) Uani 1 1 d . . .
H18 H 0.2357 -0.0661 0.5278 0.058 Uiso 1 1 calc R . .
C19 C 0.4442(2) -0.0031(2) 0.66068(14) 0.0481(6) Uani 1 1 d . . .
H19 H 0.3682 -0.0684 0.6491 0.058 Uiso 1 1 calc R . .
C20 C 0.5328(3) 0.0227(2) 0.71926(15) 0.0543(7) Uani 1 1 d . . .
C21 C 1.0070(2) 0.3309(2) 0.39181(13) 0.0463(6) Uani 1 1 d . . .
H21 H 1.0911 0.3294 0.3848 0.056 Uiso 1 1 calc R . .
C22 C 0.9146(3) 0.3257(2) 0.33877(14) 0.0507(6) Uani 1 1 d . . .
C23 C 1.2003(2) 0.3511(2) 0.61452(14) 0.0462(6) Uani 1 1 d . . .
C24 C 1.1662(2) 0.3451(2) 0.54527(14) 0.0454(6) Uani 1 1 d . . .
H24 H 1.2237 0.3420 0.5125 0.054 Uiso 1 1 calc R . .
C25 C 1.6686(5) 0.5649(7) 0.9678(3) 0.170(3) Uani 1 1 d . . .
H25A H 1.6013 0.5320 0.9923 0.204 Uiso 1 1 calc R . .
H25B H 1.6726 0.6501 0.9714 0.204 Uiso 1 1 calc R . .
H25C H 1.7509 0.5603 0.9902 0.204 Uiso 1 1 calc R . .
C26 C 1.6386(4) 0.4908(5) 0.8892(2) 0.1145(15) Uani 1 1 d . . .
H26A H 1.7084 0.5229 0.8652 0.137 Uiso 1 1 calc R . .
H26B H 1.6361 0.4053 0.8860 0.137 Uiso 1 1 calc R . .
C27 C 1.5135(3) 0.4934(4) 0.84996(19) 0.0919(11) Uani 1 1 d . . .
H27A H 1.5153 0.5793 0.8546 0.110 Uiso 1 1 calc R . .
H27B H 1.4438 0.4593 0.8733 0.110 Uiso 1 1 calc R . .
C28 C 1.4834(3) 0.4236(3) 0.77149(16) 0.0680(8) Uani 1 1 d . . .
H28A H 1.4790 0.3372 0.7669 0.082 Uiso 1 1 calc R . .
H28B H 1.5543 0.4561 0.7484 0.082 Uiso 1 1 calc R . .
C29 C 1.3598(3) 0.4292(3) 0.73187(16) 0.0614(7) Uani 1 1 d . . .
H29A H 1.3659 0.5151 0.7340 0.074 Uiso 1 1 calc R . .
H29B H 1.2894 0.4010 0.7565 0.074 Uiso 1 1 calc R . .
C30 C 1.3270(2) 0.3530(3) 0.65411(15) 0.0549(7) Uani 1 1 d . . .
H30A H 1.3952 0.3846 0.6291 0.066 Uiso 1 1 calc R . .
H30B H 1.3266 0.2684 0.6521 0.066 Uiso 1 1 calc R . .
C31 C 0.5502(8) 0.1768(8) -0.0315(4) 0.204(3) Uani 1 1 d . . .
H31A H 0.5068 0.2382 -0.0125 0.244 Uiso 1 1 calc R . .
H31B H 0.5002 0.0968 -0.0303 0.244 Uiso 1 1 calc R . .
H31C H 0.5586 0.1743 -0.0810 0.244 Uiso 1 1 calc R . .
C32 C 0.6722(7) 0.2068(7) 0.0104(3) 0.171(3) Uani 1 1 d . . .
H32A H 0.7168 0.1479 -0.0125 0.206 Uiso 1 1 calc R . .
H32B H 0.7202 0.2881 0.0086 0.206 Uiso 1 1 calc R . .
C33 C 0.6807(6) 0.2095(7) 0.0827(3) 0.171(3) Uani 1 1 d . . .
H33A H 0.6410 0.1255 0.0836 0.205 Uiso 1 1 calc R . .
H33B H 0.6258 0.2597 0.1033 0.205 Uiso 1 1 calc R . .
C34 C 0.8067(4) 0.2544(4) 0.13336(19) 0.1050(14) Uani 1 1 d . . .
H34A H 0.8611 0.2022 0.1146 0.126 Uiso 1 1 calc R . .
H34B H 0.8485 0.3377 0.1320 0.126 Uiso 1 1 calc R . .
C35 C 0.8066(4) 0.2583(4) 0.20962(18) 0.0963(12) Uani 1 1 d . . .
H35A H 0.7407 0.2982 0.2256 0.116 Uiso 1 1 calc R . .
H35B H 0.7779 0.1732 0.2113 0.116 Uiso 1 1 calc R . .
C36 C 0.9226(3) 0.3178(3) 0.26199(15) 0.0673(8) Uani 1 1 d . . .
H36A H 0.9547 0.4017 0.2587 0.081 Uiso 1 1 calc R . .
H36B H 0.9872 0.2746 0.2484 0.081 Uiso 1 1 calc R . .
C37 C -0.2116(6) -0.1481(7) 0.1428(3) 0.170(3) Uani 1 1 d . . .
H37A H -0.2986 -0.1713 0.1154 0.204 Uiso 1 1 calc R . .
H37B H -0.1769 -0.2185 0.1331 0.204 Uiso 1 1 calc R . .
H37C H -0.1575 -0.0821 0.1287 0.204 Uiso 1 1 calc R . .
C38 C -0.2144(4) -0.1073(4) 0.2182(2) 0.0928(11) Uani 1 1 d . . .
H38A H -0.2638 -0.1770 0.2321 0.111 Uiso 1 1 calc R . .
H38B H -0.2615 -0.0446 0.2257 0.111 Uiso 1 1 calc R . .
C39 C -0.0838(3) -0.0539(3) 0.2691(2) 0.0820(10) Uani 1 1 d . . .
H39A H -0.0377 -0.1173 0.2631 0.098 Uiso 1 1 calc R . .
H39B H -0.0331 0.0144 0.2545 0.098 Uiso 1 1 calc R . .
C40 C -0.0892(3) -0.0096(3) 0.34510(18) 0.0690(8) Uani 1 1 d . . .
H40A H -0.1352 -0.0791 0.3604 0.083 Uiso 1 1 calc R . .
H40B H -0.1403 0.0499 0.3507 0.083 Uiso 1 1 calc R . .
C41 C 0.0409(3) 0.0512(3) 0.39587(19) 0.0699(8) Uani 1 1 d . . .
H41A H 0.0899 0.1172 0.3788 0.084 Uiso 1 1 calc R . .
H41B H 0.0258 0.0889 0.4441 0.084 Uiso 1 1 calc R . .
C42 C 0.1200(3) -0.0342(2) 0.40169(16) 0.0581(7) Uani 1 1 d . . .
H42A H 0.0701 -0.1024 0.4167 0.070 Uiso 1 1 calc R . .
H42B H 0.1394 -0.0687 0.3540 0.070 Uiso 1 1 calc R . .
C48 C 0.5344(3) -0.0468(3) 0.77433(18) 0.0720(9) Uani 1 1 d . A .
H52 H 0.4456 -0.0786 0.7807 0.086 Uiso 1 1 calc R . .
H53 H 0.5830 0.0104 0.8207 0.086 Uiso 1 1 calc R . .
C49 C 1.0065(4) 0.5000(4) 0.96247(18) 0.0878(11) Uani 1 1 d . . .
H49A H 1.0977 0.5341 0.9614 0.105 Uiso 1 1 calc R . .
H49B H 0.9591 0.5546 0.9484 0.105 Uiso 1 1 calc R . .
C50 C 0.9578(4) 0.3750(4) 0.90722(19) 0.0938(11) Uani 1 1 d . . .
H50A H 1.0018 0.3189 0.9222 0.113 Uiso 1 1 calc R . .
H50B H 0.8653 0.3425 0.9060 0.113 Uiso 1 1 calc R . .
C51 C 0.9786(4) 0.3778(4) 0.8333(2) 0.1120(15) Uani 1 1 d . . .
H51A H 0.9339 0.4321 0.8177 0.134 Uiso 1 1 calc R . .
H51B H 0.9453 0.2955 0.8002 0.134 Uiso 1 1 calc R . .
H51C H 1.0702 0.4078 0.8338 0.134 Uiso 1 1 calc R . .
C43 C 0.8792(13) -0.1036(16) 0.9498(8) 0.236(6) Uani 0.671(6) 1 d PU A 1
H54 H 0.9251 -0.1606 0.9604 0.284 Uiso 0.671(6) 1 calc PR A 1
H55 H 0.8249 -0.0871 0.9855 0.284 Uiso 0.671(6) 1 calc PR A 1
H56 H 0.9408 -0.0273 0.9514 0.284 Uiso 0.671(6) 1 calc PR A 1
C44 C 0.7948(14) -0.1601(14) 0.8742(7) 0.187(5) Uani 0.671(6) 1 d PDU A 1
H57 H 0.8206 -0.2319 0.8487 0.224 Uiso 0.671(6) 1 calc PR A 1
H58 H 0.7046 -0.1888 0.8792 0.224 Uiso 0.671(6) 1 calc PR A 1
C45 C 0.8041(7) -0.0721(12) 0.8293(5) 0.181(5) Uani 0.671(6) 1 d PD A 1
H59 H 0.7785 -0.0001 0.8546 0.217 Uiso 0.671(6) 1 calc PR A 1
H60 H 0.8941 -0.0438 0.8237 0.217 Uiso 0.671(6) 1 calc PR A 1
C46 C 0.7254(6) -0.1261(6) 0.7604(3) 0.096(2) Uani 0.671(6) 1 d P A 1
H61 H 0.7508 -0.0711 0.7308 0.115 Uiso 0.671(6) 1 calc PR A 1
H62 H 0.7462 -0.2028 0.7386 0.115 Uiso 0.671(6) 1 calc PR A 1
C43A C 0.873(3) -0.183(3) 0.894(2) 0.220(14) Uiso 0.329(6) 1 d PD A 2
H76 H 0.9655 -0.1432 0.9072 0.330 Uiso 0.329(6) 1 calc PR A 2
H77 H 0.8532 -0.2379 0.8456 0.330 Uiso 0.329(6) 1 calc PR A 2
H78 H 0.8475 -0.2294 0.9277 0.330 Uiso 0.329(6) 1 calc PR A 2
C44A C 0.8000(14) -0.0842(13) 0.8985(9) 0.100(4) Uiso 0.329(6) 1 d PD A 2
H66 H 0.8212 -0.0280 0.9476 0.120 Uiso 0.329(6) 1 calc PR A 2
H67 H 0.8274 -0.0361 0.8655 0.120 Uiso 0.329(6) 1 calc PR A 2
C45A C 0.6693(18) -0.1368(18) 0.8803(10) 0.163(7) Uiso 0.329(6) 1 d PD A 2
H68 H 0.6258 -0.0716 0.8911 0.195 Uiso 0.329(6) 1 calc PR A 2
H69 H 0.6441 -0.1906 0.9107 0.195 Uiso 0.329(6) 1 calc PR A 2
C46A C 0.6251(19) -0.2075(16) 0.8055(8) 0.157(9) Uani 0.329(6) 1 d PD A 2
H70 H 0.6925 -0.2460 0.7904 0.188 Uiso 0.329(6) 1 calc PR A 2
H71 H 0.5491 -0.2743 0.8034 0.188 Uiso 0.329(6) 1 calc PR A 2
C47 C 0.5934(5) -0.1531(4) 0.7546(2) 0.1026(13) Uani 1 1 d . . .
H72 H 0.5678 -0.2063 0.7852 0.123 Uiso 0.671(6) 1 calc PR A 1
H73 H 0.5546 -0.2012 0.7046 0.123 Uiso 0.671(6) 1 calc PR A 1
H74 H 0.5330 -0.2173 0.7144 0.123 Uiso 0.329(6) 1 calc PR A 2
H75 H 0.6719 -0.1241 0.7362 0.123 Uiso 0.329(6) 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'
O O 0.0106 0.0060 '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
C9 S1 C17 91.48(12) . .
C12 S2 C20 91.40(12) . .
C16 S3 C22 91.81(12) . .
C13 S4 C23 91.52(12) . .
C5 C1 C2 103.90(19) . .
C5 C1 C8 104.32(18) . .
C2 C1 C8 107.93(18) . .
C5 C1 H1 113.3 . .
C2 C1 H1 113.3 . .
C8 C1 H1 113.3 . .
C3 C2 C16 118.9(2) . .
C3 C2 C1 114.39(19) . .
C16 C2 C1 126.7(2) . .
C2 C3 C13 120.5(2) . .
C2 C3 C4 114.0(2) . .
C13 C3 C4 125.5(2) . .
C6 C4 C7 104.97(19) . .
C6 C4 C3 103.22(18) . .
C7 C4 C3 108.4(2) . .
C6 C4 H4 113.2 . .
C7 C4 H4 113.2 . .
C3 C4 H4 113.2 . .
O1 C5 C1 126.8(3) . .
O1 C5 C6 121.9(2) . .
C1 C5 C6 111.3(2) . .
O2 C6 C4 126.5(2) . .
O2 C6 C5 122.9(2) . .
C4 C6 C5 110.7(2) . .
C8 C7 C12 119.6(2) . .
C8 C7 C4 114.70(19) . .
C12 C7 C4 125.7(2) . .
C7 C8 C9 119.9(2) . .
C7 C8 C1 114.0(2) . .
C9 C8 C1 126.1(2) . .
C10 C9 C8 120.6(2) . .
C10 C9 S1 111.49(18) . .
C8 C9 S1 127.86(17) . .
C9 C10 C11 119.4(2) . .
C9 C10 C18 111.2(2) . .
C11 C10 C18 129.5(2) . .
C12 C11 C10 119.1(2) . .
C12 C11 C19 111.4(2) . .
C10 C11 C19 129.5(2) . .
C11 C12 C7 121.3(2) . .
C11 C12 S2 111.33(16) . .
C7 C12 S2 127.3(2) . .
C3 C13 C14 121.4(2) . .
C3 C13 S4 126.97(18) . .
C14 C13 S4 111.64(18) . .
C15 C14 C13 118.5(2) . .
C15 C14 C24 130.8(2) . .
C13 C14 C24 110.7(2) . .
C14 C15 C16 119.5(2) . .
C14 C15 C21 129.8(2) . .
C16 C15 C21 110.8(2) . .
C2 C16 C15 121.3(2) . .
C2 C16 S3 127.26(19) . .
C15 C16 S3 111.45(17) . .
C18 C17 C42 128.4(2) . .
C18 C17 S1 111.7(2) . .
C42 C17 S1 119.9(2) . .
C17 C18 C10 114.1(2) . .
C17 C18 H18 122.9 . .
C10 C18 H18 122.9 . .
C20 C19 C11 113.9(2) . .
C20 C19 H19 123.1 . .
C11 C19 H19 123.1 . .
C19 C20 C48 127.6(3) . .
C19 C20 S2 111.99(18) . .
C48 C20 S2 120.4(2) . .
C22 C21 C15 114.2(2) . .
C22 C21 H21 122.9 . .
C15 C21 H21 122.9 . .
C21 C22 C36 128.6(2) . .
C21 C22 S3 111.76(18) . .
C36 C22 S3 119.7(2) . .
C24 C23 C30 129.4(2) . .
C24 C23 S4 111.81(19) . .
C30 C23 S4 118.80(19) . .
C23 C24 C14 114.3(2) . .
C23 C24 H24 122.8 . .
C14 C24 H24 122.8 . .
C26 C25 H25A 109.5 . .
C26 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C26 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C25 113.2(4) . .
C27 C26 H26A 108.9 . .
C25 C26 H26A 108.9 . .
C27 C26 H26B 108.9 . .
C25 C26 H26B 108.9 . .
H26A C26 H26B 107.7 . .
C26 C27 C28 114.3(3) . .
C26 C27 H27A 108.7 . .
C28 C27 H27A 108.7 . .
C26 C27 H27B 108.7 . .
C28 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
C27 C28 C29 114.2(3) . .
C27 C28 H28A 108.7 . .
C29 C28 H28A 108.7 . .
C27 C28 H28B 108.7 . .
C29 C28 H28B 108.7 . .
H28A C28 H28B 107.6 . .
C28 C29 C30 113.7(2) . .
C28 C29 H29A 108.8 . .
C30 C29 H29A 108.8 . .
C28 C29 H29B 108.8 . .
C30 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
C23 C30 C29 114.7(2) . .
C23 C30 H30A 108.6 . .
C29 C30 H30A 108.6 . .
C23 C30 H30B 108.6 . .
C29 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
C32 C31 H31A 109.5 . .
C32 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C32 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C31 118.3(7) . .
C33 C32 H32A 107.7 . .
C31 C32 H32A 107.7 . .
C33 C32 H32B 107.7 . .
C31 C32 H32B 107.7 . .
H32A C32 H32B 107.1 . .
C32 C33 C34 121.8(5) . .
C32 C33 H33A 106.9 . .
C34 C33 H33A 106.9 . .
C32 C33 H33B 106.9 . .
C34 C33 H33B 106.9 . .
H33A C33 H33B 106.7 . .
C35 C34 C33 118.3(4) . .
C35 C34 H34A 107.7 . .
C33 C34 H34A 107.7 . .
C35 C34 H34B 107.7 . .
C33 C34 H34B 107.7 . .
H34A C34 H34B 107.1 . .
C36 C35 C34 119.9(3) . .
C36 C35 H35A 107.4 . .
C34 C35 H35A 107.4 . .
C36 C35 H35B 107.4 . .
C34 C35 H35B 107.4 . .
H35A C35 H35B 106.9 . .
C35 C36 C22 117.4(3) . .
C35 C36 H36A 107.9 . .
C22 C36 H36A 107.9 . .
C35 C36 H36B 107.9 . .
C22 C36 H36B 107.9 . .
H36A C36 H36B 107.2 . .
C38 C37 H37A 109.5 . .
C38 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C38 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C37 C38 C39 116.5(4) . .
C37 C38 H38A 108.2 . .
C39 C38 H38A 108.2 . .
C37 C38 H38B 108.2 . .
C39 C38 H38B 108.2 . .
H38A C38 H38B 107.3 . .
C40 C39 C38 115.4(3) . .
C40 C39 H39A 108.4 . .
C38 C39 H39A 108.4 . .
C40 C39 H39B 108.4 . .
C38 C39 H39B 108.4 . .
H39A C39 H39B 107.5 . .
C39 C40 C41 115.7(3) . .
C39 C40 H40A 108.4 . .
C41 C40 H40A 108.4 . .
C39 C40 H40B 108.4 . .
C41 C40 H40B 108.4 . .
H40A C40 H40B 107.4 . .
C42 C41 C40 114.1(2) . .
C42 C41 H41A 108.7 . .
C40 C41 H41A 108.7 . .
C42 C41 H41B 108.7 . .
C40 C41 H41B 108.7 . .
H41A C41 H41B 107.6 . .
C17 C42 C41 112.7(2) . .
C17 C42 H42A 109.1 . .
C41 C42 H42A 109.1 . .
C17 C42 H42B 109.1 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 107.8 . .
C20 C48 C47 114.0(3) . .
C20 C48 H52 108.8 . .
C47 C48 H52 108.8 . .
C20 C48 H53 108.8 . .
C47 C48 H53 108.8 . .
H52 C48 H53 107.7 . .
C49 C49 C50 114.7(4) 2_767 .
C49 C49 H49A 108.6 2_767 .
C50 C49 H49A 108.6 . .
C49 C49 H49B 108.6 2_767 .
C50 C49 H49B 108.6 . .
H49A C49 H49B 107.6 . .
C51 C50 C49 113.1(3) . .
C51 C50 H50A 109.0 . .
C49 C50 H50A 109.0 . .
C51 C50 H50B 109.0 . .
C49 C50 H50B 109.0 . .
H50A C50 H50B 107.8 . .
C50 C51 H51A 109.5 . .
C50 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C50 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C45 C44 C43 113.4(11) . .
C45 C44 H57 108.9 . .
C43 C44 H57 108.9 . .
C45 C44 H58 108.9 . .
C43 C44 H58 108.9 . .
H57 C44 H58 107.7 . .
C46 C45 C44 112.2(10) . .
C46 C45 H59 109.2 . .
C44 C45 H59 109.2 . .
C46 C45 H60 109.2 . .
C44 C45 H60 109.2 . .
H59 C45 H60 107.9 . .
C47 C46 C45 119.2(6) . .
C47 C46 H61 107.5 . .
C45 C46 H61 107.5 . .
C47 C46 H62 107.5 . .
C45 C46 H62 107.5 . .
H61 C46 H62 107.0 . .
C44A C43A H76 109.5 . .
C44A C43A H77 109.5 . .
H76 C43A H77 109.5 . .
C44A C43A H78 109.5 . .
H76 C43A H78 109.5 . .
H77 C43A H78 109.5 . .
C45A C44A C43A 111.1(16) . .
C45A C44A H66 109.4 . .
C43A C44A H66 109.4 . .
C45A C44A H67 109.4 . .
C43A C44A H67 109.4 . .
H66 C44A H67 108.0 . .
C44A C45A C46A 114.1(15) . .
C44A C45A H68 108.7 . .
C46A C45A H68 108.7 . .
C44A C45A H69 108.7 . .
C46A C45A H69 108.7 . .
H68 C45A H69 107.6 . .
C47 C46A C45A 120.7(15) . .
C47 C46A H70 107.1 . .
C45A C46A H70 107.1 . .
C47 C46A H71 107.1 . .
C45A C46A H71 107.1 . .
H70 C46A H71 106.8 . .
C46A C47 C46 78.4(9) . .
C46A C47 C48 119.9(7) . .
C46 C47 C48 117.9(4) . .
C46A C47 H72 29.7 . .
C46 C47 H72 107.8 . .
C48 C47 H72 107.8 . .
C46A C47 H73 121.7 . .
C46 C47 H73 107.8 . .
C48 C47 H73 107.8 . .
H72 C47 H73 107.2 . .
C46A C47 H74 107.4 . .
C46 C47 H74 123.3 . .
C48 C47 H74 107.4 . .
H72 C47 H74 87.4 . .
H73 C47 H74 21.5 . .
C46A C47 H75 107.4 . .
C46 C47 H75 29.7 . .
C48 C47 H75 107.4 . .
H72 C47 H75 135.6 . .
H73 C47 H75 86.7 . .
H74 C47 H75 106.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C9 1.721(3) .
S1 C17 1.752(3) .
S2 C12 1.733(2) .
S2 C20 1.746(3) .
S3 C16 1.724(3) .
S3 C22 1.744(3) .
S4 C13 1.726(3) .
S4 C23 1.746(2) .
O1 C5 1.205(3) .
O2 C6 1.209(3) .
C1 C5 1.518(3) .
C1 C2 1.525(3) .
C1 C8 1.528(3) .
C1 H1 1.0000 .
C2 C3 1.385(3) .
C2 C16 1.415(3) .
C3 C13 1.403(3) .
C3 C4 1.531(3) .
C4 C6 1.515(3) .
C4 C7 1.518(3) .
C4 H4 1.0000 .
C5 C6 1.554(4) .
C7 C8 1.383(3) .
C7 C12 1.415(3) .
C8 C9 1.414(3) .
C9 C10 1.413(3) .
C10 C11 1.413(3) .
C10 C18 1.426(3) .
C11 C12 1.400(3) .
C11 C19 1.436(3) .
C13 C14 1.418(3) .
C14 C15 1.406(3) .
C14 C24 1.428(3) .
C15 C16 1.418(3) .
C15 C21 1.433(3) .
C17 C18 1.345(4) .
C17 C42 1.490(4) .
C18 H18 0.9500 .
C19 C20 1.340(4) .
C19 H19 0.9500 .
C20 C48 1.515(4) .
C21 C22 1.349(4) .
C21 H21 0.9500 .
C22 C36 1.501(4) .
C23 C24 1.350(4) .
C23 C30 1.508(3) .
C24 H24 0.9500 .
C25 C26 1.526(6) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.508(5) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.510(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.511(4) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.517(4) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C32 1.405(8) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.403(7) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.504(7) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.487(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.445(5) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.443(6) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 C39 1.544(5) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.464(5) .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 C41 1.543(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.495(4) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C48 C47 1.530(5) .
C48 H52 0.9900 .
C48 H53 0.9900 .
C49 C49 1.497(6) 2_767
C49 C50 1.525(5) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 C51 1.502(5) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C43 C44 1.553(17) .
C43 H54 0.9800 .
C43 H55 0.9800 .
C43 H56 0.9800 .
C44 C45 1.517(13) .
C44 H57 0.9900 .
C44 H58 0.9900 .
C45 C46 1.423(10) .
C45 H59 0.9900 .
C45 H60 0.9900 .
C46 C47 1.391(7) .
C46 H61 0.9900 .
C46 H62 0.9900 .
C43A C44A 1.56(2) .
C43A H76 0.9800 .
C43A H77 0.9800 .
C43A H78 0.9800 .
C44A C45A 1.38(2) .
C44A H66 0.9900 .
C44A H67 0.9900 .
C45A C46A 1.457(19) .
C45A H68 0.9900 .
C45A H69 0.9900 .
C46A C47 1.374(12) .
C46A H70 0.9900 .
C46A H71 0.9900 .
C47 H72 0.9900 .
C47 H73 0.9900 .
C47 H74 0.9900 .
C47 H75 0.9900 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C36 H36A S4 0.99 3.02 3.768(3) 133.6 2_766
C42 H42A S4 0.99 2.93 3.685(3) 133.4 2_656
C36 H36A S4 0.99 3.02 3.768(3) 133.6 2_766
C42 H42A S4 0.99 2.93 3.685(3) 133.4 2_656
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
C5 C1 C2 C3 57.4(2) . . . .
C8 C1 C2 C3 -52.9(3) . . . .
C5 C1 C2 C16 -120.4(2) . . . .
C8 C1 C2 C16 129.3(2) . . . .
C16 C2 C3 C13 1.0(3) . . . .
C1 C2 C3 C13 -177.0(2) . . . .
C16 C2 C3 C4 -179.8(2) . . . .
C1 C2 C3 C4 2.2(3) . . . .
C2 C3 C4 C6 -61.0(3) . . . .
C13 C3 C4 C6 118.2(2) . . . .
C2 C3 C4 C7 50.0(3) . . . .
C13 C3 C4 C7 -130.9(2) . . . .
C2 C1 C5 O1 122.5(3) . . . .
C8 C1 C5 O1 -124.5(2) . . . .
C2 C1 C5 C6 -56.7(2) . . . .
C8 C1 C5 C6 56.3(2) . . . .
C7 C4 C6 O2 123.9(3) . . . .
C3 C4 C6 O2 -122.6(3) . . . .
C7 C4 C6 C5 -56.1(2) . . . .
C3 C4 C6 C5 57.4(2) . . . .
O1 C5 C6 O2 0.7(4) . . . .
C1 C5 C6 O2 179.9(2) . . . .
O1 C5 C6 C4 -179.3(2) . . . .
C1 C5 C6 C4 -0.1(2) . . . .
C6 C4 C7 C8 58.0(2) . . . .
C3 C4 C7 C8 -51.8(3) . . . .
C6 C4 C7 C12 -121.3(2) . . . .
C3 C4 C7 C12 128.9(2) . . . .
C12 C7 C8 C9 0.5(3) . . . .
C4 C7 C8 C9 -178.82(19) . . . .
C12 C7 C8 C1 -179.83(19) . . . .
C4 C7 C8 C1 0.9(3) . . . .
C5 C1 C8 C7 -58.8(2) . . . .
C2 C1 C8 C7 51.2(3) . . . .
C5 C1 C8 C9 120.8(2) . . . .
C2 C1 C8 C9 -129.1(2) . . . .
C7 C8 C9 C10 -0.9(3) . . . .
C1 C8 C9 C10 179.4(2) . . . .
C7 C8 C9 S1 177.95(17) . . . .
C1 C8 C9 S1 -1.7(3) . . . .
C17 S1 C9 C10 -0.47(17) . . . .
C17 S1 C9 C8 -179.4(2) . . . .
C8 C9 C10 C11 0.3(3) . . . .
S1 C9 C10 C11 -178.77(16) . . . .
C8 C9 C10 C18 179.8(2) . . . .
S1 C9 C10 C18 0.7(2) . . . .
C9 C10 C11 C12 0.8(3) . . . .
C18 C10 C11 C12 -178.5(2) . . . .
C9 C10 C11 C19 -179.6(2) . . . .
C18 C10 C11 C19 1.1(4) . . . .
C10 C11 C12 C7 -1.3(3) . . . .
C19 C11 C12 C7 179.0(2) . . . .
C10 C11 C12 S2 179.24(16) . . . .
C19 C11 C12 S2 -0.4(2) . . . .
C8 C7 C12 C11 0.7(3) . . . .
C4 C7 C12 C11 179.9(2) . . . .
C8 C7 C12 S2 -179.97(17) . . . .
C4 C7 C12 S2 -0.8(3) . . . .
C20 S2 C12 C11 0.79(19) . . . .
C20 S2 C12 C7 -178.6(2) . . . .
C2 C3 C13 C14 -0.8(3) . . . .
C4 C3 C13 C14 -179.9(2) . . . .
C2 C3 C13 S4 178.55(18) . . . .
C4 C3 C13 S4 -0.5(3) . . . .
C23 S4 C13 C3 -179.6(2) . . . .
C23 S4 C13 C14 -0.19(18) . . . .
C3 C13 C14 C15 -0.2(3) . . . .
S4 C13 C14 C15 -179.68(16) . . . .
C3 C13 C14 C24 179.9(2) . . . .
S4 C13 C14 C24 0.4(2) . . . .
C13 C14 C15 C16 1.1(3) . . . .
C24 C14 C15 C16 -179.1(2) . . . .
C13 C14 C15 C21 -178.3(2) . . . .
C24 C14 C15 C21 1.6(4) . . . .
C3 C2 C16 C15 -0.1(3) . . . .
C1 C2 C16 C15 177.6(2) . . . .
C3 C2 C16 S3 177.95(17) . . . .
C1 C2 C16 S3 -4.3(4) . . . .
C14 C15 C16 C2 -0.9(3) . . . .
C21 C15 C16 C2 178.5(2) . . . .
C14 C15 C16 S3 -179.25(17) . . . .
C21 C15 C16 S3 0.2(2) . . . .
C22 S3 C16 C2 -178.1(2) . . . .
C22 S3 C16 C15 0.15(18) . . . .
C9 S1 C17 C18 0.1(2) . . . .
C9 S1 C17 C42 179.1(2) . . . .
C42 C17 C18 C10 -178.6(2) . . . .
S1 C17 C18 C10 0.3(3) . . . .
C9 C10 C18 C17 -0.6(3) . . . .
C11 C10 C18 C17 178.8(2) . . . .
C12 C11 C19 C20 -0.3(3) . . . .
C10 C11 C19 C20 -179.9(2) . . . .
C11 C19 C20 C48 -176.6(3) . . . .
C11 C19 C20 S2 0.9(3) . . . .
C12 S2 C20 C19 -1.0(2) . . . .
C12 S2 C20 C48 176.7(2) . . . .
C14 C15 C21 C22 178.8(2) . . . .
C16 C15 C21 C22 -0.5(3) . . . .
C15 C21 C22 C36 179.5(3) . . . .
C15 C21 C22 S3 0.6(3) . . . .
C16 S3 C22 C21 -0.45(19) . . . .
C16 S3 C22 C36 -179.4(2) . . . .
C13 S4 C23 C24 -0.10(19) . . . .
C13 S4 C23 C30 -179.2(2) . . . .
C30 C23 C24 C14 179.4(2) . . . .
S4 C23 C24 C14 0.4(3) . . . .
C15 C14 C24 C23 179.6(2) . . . .
C13 C14 C24 C23 -0.5(3) . . . .
C25 C26 C27 C28 178.4(4) . . . .
C26 C27 C28 C29 -178.4(4) . . . .
C27 C28 C29 C30 -176.8(3) . . . .
C24 C23 C30 C29 146.0(3) . . . .
S4 C23 C30 C29 -35.0(3) . . . .
C28 C29 C30 C23 176.5(2) . . . .
C31 C32 C33 C34 -173.0(6) . . . .
C32 C33 C34 C35 177.8(6) . . . .
C33 C34 C35 C36 -170.6(5) . . . .
C34 C35 C36 C22 176.3(4) . . . .
C21 C22 C36 C35 151.8(3) . . . .
S3 C22 C36 C35 -29.4(4) . . . .
C37 C38 C39 C40 178.1(4) . . . .
C38 C39 C40 C41 -176.4(3) . . . .
C39 C40 C41 C42 -67.3(4) . . . .
C18 C17 C42 C41 120.0(3) . . . .
S1 C17 C42 C41 -58.8(3) . . . .
C40 C41 C42 C17 -177.2(3) . . . .
C19 C20 C48 C47 85.8(4) . . . .
S2 C20 C48 C47 -91.5(3) . . . .
C49 C49 C50 C51 -177.0(4) 2_767 . . .
C43 C44 C45 C46 -179.7(12) . . . .
C44 C45 C46 C47 70.1(12) . . . .
C43A C44A C45A C46A -68(3) . . . .
C44A C45A C46A C47 -88(2) . . . .
C45A C46A C47 C46 82.6(16) . . . .
C45A C46A C47 C48 -33(2) . . . .
C45 C46 C47 C46A -51.5(10) . . . .
C45 C46 C47 C48 66.4(8) . . . .
C20 C48 C47 C46A 166.5(11) . . . .
C20 C48 C47 C46 74.0(5) . . . .
