#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:01:31 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185133 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/25/1542569.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_1542569
loop_
_publ_author_name
'Zhang, Jing'
'Gu, Peiyang'
'Long, Guankui'
'Ganguly, Rakesh'
'Li, Yongxin'
'Aratani, Naoki'
'Yamada, Hiroko'
'Zhang, Qichun'
_publ_section_title
;
 Switching charge-transfer characteristics from p-type to n-type through
 molecular “doping” (co-crystallization)
;
_journal_issue                   6
_journal_name_full               'Chem. Sci.'
_journal_page_first              3851
_journal_paper_doi               10.1039/C5SC04954G
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C88 H64 N12 S6'
_chemical_formula_sum            'C88 H64 N12 S6'
_chemical_formula_weight         1481.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1k9vc2
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.178(6)
_cell_angle_beta                 104.400(7)
_cell_angle_gamma                95.311(7)
_cell_formula_units_Z            1
_cell_length_a                   10.6919(2)
_cell_length_b                   11.6399(2)
_cell_length_c                   14.4791(3)
_cell_measurement_reflns_used    19551
_cell_measurement_temperature    103
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      3.08
_cell_volume                     1737.22(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1.1'
_computing_publication_material  'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.351
_diffrn_reflns_theta_min         3.079
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772.00
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     484
_refine_ls_number_reflns         6336
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0524P)²+1.6042P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5293
_reflns_number_total             6336
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5sc04954g2.cif
_cod_data_source_block           ThTADAPy
_cod_depositor_comments
'Adding full bibliography for 1542568--1542569.cif.'
_cod_original_cell_volume        1737.21(9)
_cod_database_code               1542569
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -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
S1 S 0.92957(5) 0.07788(4) 0.38302(4) 0.01749(14) Uani 1 1 d . .
S2 S 0.85275(6) 0.36296(5) 0.72154(4) 0.02211(15) Uani 1 1 d . .
S3 S 0.79091(7) 0.53415(5) 0.18657(4) 0.02825(16) Uani 1 1 d . .
N1 N 0.94196(17) 0.13650(15) 0.48560(13) 0.0172(4) Uani 1 1 d . .
N2 N 0.85158(16) 0.51712(15) 0.57186(12) 0.0144(4) Uani 1 1 d . .
N3 N 0.77488(16) 0.55976(15) 0.37715(12) 0.0148(4) Uani 1 1 d . .
N4 N 0.87594(17) 0.17749(15) 0.31285(13) 0.0173(4) Uani 1 1 d . .
N5 N 0.3855(2) 0.55242(19) 0.16852(15) 0.0331(5) Uani 1 1 d . .
N6 N 0.5055(2) 0.21481(19) 0.27520(16) 0.0320(5) Uani 1 1 d . .
C1 C 0.9025(2) 0.24391(18) 0.46955(15) 0.0152(4) Uani 1 1 d . .
C2 C 0.89583(19) 0.32584(18) 0.54103(14) 0.0143(4) Uani 1 1 d . .
C3 C 0.85568(19) 0.43346(18) 0.50660(15) 0.0146(4) Uani 1 1 d . .
C4 C 0.81159(19) 0.61731(18) 0.54192(14) 0.0146(4) Uani 1 1 d . .
C5 C 0.8079(2) 0.70829(18) 0.61096(15) 0.0151(4) Uani 1 1 d . .
C6 C 0.8517(2) 0.69307(19) 0.70906(15) 0.0167(4) Uani 1 1 d . .
H6 H 0.8834 0.6220 0.7312 0.020 Uiso 1 1 calc R U
C7 C 0.8499(2) 0.77996(18) 0.77520(15) 0.0168(4) Uani 1 1 d . .
C8 C 0.8029(2) 0.88331(19) 0.74098(15) 0.0181(5) Uani 1 1 d . .
H8 H 0.8023 0.9434 0.7854 0.022 Uiso 1 1 calc R U
C9 C 0.7563(2) 0.90186(18) 0.64347(15) 0.0165(4) Uani 1 1 d . .
C10 C 0.7055(2) 1.00802(18) 0.60870(16) 0.0183(5) Uani 1 1 d . .
H10 H 0.7051 1.0685 0.6528 0.022 Uiso 1 1 calc R U
C11 C 0.6582(2) 1.02333(19) 0.51439(15) 0.0182(5) Uani 1 1 d . .
H11 H 0.6235 1.0938 0.4937 0.022 Uiso 1 1 calc R U
C12 C 0.6593(2) 0.93541(18) 0.44469(15) 0.0168(4) Uani 1 1 d . .
C13 C 0.6119(2) 0.95061(19) 0.34640(15) 0.0179(5) Uani 1 1 d . .
H13 H 0.5757 1.0204 0.3254 0.021 Uiso 1 1 calc R U
C14 C 0.6162(2) 0.86693(18) 0.27867(15) 0.0170(4) Uani 1 1 d . .
C15 C 0.6694(2) 0.76478(18) 0.31120(15) 0.0164(4) Uani 1 1 d . .
H15 H 0.6736 0.7066 0.2662 0.020 Uiso 1 1 calc R U
C16 C 0.7164(2) 0.74643(18) 0.40828(15) 0.0155(4) Uani 1 1 d . .
C17 C 0.7117(2) 0.83108(18) 0.47661(15) 0.0153(4) Uani 1 1 d . .
C18 C 0.7585(2) 0.81303(18) 0.57672(15) 0.0154(4) Uani 1 1 d . .
C19 C 0.76979(19) 0.63843(18) 0.44073(14) 0.0144(4) Uani 1 1 d . .
C20 C 0.81919(19) 0.45684(17) 0.40579(15) 0.0148(4) Uani 1 1 d . .
C21 C 0.82195(19) 0.37522(18) 0.33438(14) 0.0146(4) Uani 1 1 d . .
C22 C 0.86439(19) 0.26810(18) 0.36866(14) 0.0149(4) Uani 1 1 d . .
C23 C 0.9224(2) 0.29611(18) 0.64159(15) 0.0158(4) Uani 1 1 d . .
C24 C 0.9913(2) 0.20889(18) 0.68633(15) 0.0191(5) Uani 1 1 d . .
H24 H 1.0383 0.1623 0.6557 0.023 Uiso 1 1 calc R U
C25 C 0.9855(2) 0.19532(19) 0.78216(16) 0.0224(5) Uani 1 1 d . .
H25 H 1.0285 0.1394 0.8227 0.027 Uiso 1 1 calc R U
C26 C 0.9116(2) 0.2711(2) 0.80987(16) 0.0234(5) Uani 1 1 d . .
H26 H 0.8948 0.2727 0.8712 0.028 Uiso 1 1 calc R U
C27 C 0.9000(2) 0.76514(19) 0.88335(15) 0.0198(5) Uani 1 1 d . .
C28 C 1.0179(2) 0.8539(2) 0.92078(16) 0.0256(5) Uani 1 1 d . .
H28A H 1.0853 0.8414 0.8878 0.031 Uiso 1 1 calc R U
H28B H 1.0519 0.8448 0.9895 0.031 Uiso 1 1 calc R U
H28C H 0.9915 0.9320 0.9090 0.031 Uiso 1 1 calc R U
C29 C 0.7927(2) 0.7869(2) 0.93330(17) 0.0286(6) Uani 1 1 d . .
H29A H 0.7161 0.7326 0.9074 0.034 Uiso 1 1 calc R U
H29B H 0.7696 0.8661 0.9223 0.034 Uiso 1 1 calc R U
H29C H 0.8240 0.7758 1.0020 0.034 Uiso 1 1 calc R U
C30 C 0.9400(2) 0.64375(19) 0.90696(16) 0.0227(5) Uani 1 1 d . .
H30A H 0.8659 0.5868 0.8811 0.027 Uiso 1 1 calc R U
H30B H 0.9681 0.6369 0.9763 0.027 Uiso 1 1 calc R U
H30C H 1.0116 0.6298 0.8785 0.027 Uiso 1 1 calc R U
C31 C 0.5628(2) 0.88709(18) 0.17185(15) 0.0182(5) Uani 1 1 d . .
C32 C 0.5905(2) 0.7913(2) 0.10898(15) 0.0226(5) Uani 1 1 d . .
H32A H 0.5460 0.7178 0.1214 0.027 Uiso 1 1 calc R U
H32B H 0.6841 0.7852 0.1236 0.027 Uiso 1 1 calc R U
H32C H 0.5591 0.8098 0.0417 0.027 Uiso 1 1 calc R U
C33 C 0.4155(2) 0.8919(2) 0.15197(17) 0.0274(5) Uani 1 1 d . .
H33A H 0.3796 0.9021 0.0836 0.033 Uiso 1 1 calc R U
H33B H 0.3973 0.9568 0.1882 0.033 Uiso 1 1 calc R U
H33C H 0.3757 0.8197 0.1714 0.033 Uiso 1 1 calc R U
C34 C 0.6262(3) 1.0019(2) 0.14590(17) 0.0296(6) Uani 1 1 d . .
H34A H 0.6076 1.0648 0.1841 0.036 Uiso 1 1 calc R U
H34B H 0.5913 1.0156 0.0780 0.036 Uiso 1 1 calc R U
H34C H 0.7203 0.9988 0.1590 0.036 Uiso 1 1 calc R U
C35 C 0.7830(2) 0.39778(18) 0.23248(15) 0.0162(4) Uani 1 1 d . .
C36 C 0.7302(2) 0.31334(17) 0.15542(13) 0.0118(4) Uani 1 1 d . .
H36 H 0.7136 0.2329 0.1636 0.014 Uiso 1 1 calc R U
C37 C 0.7071(2) 0.3676(2) 0.06719(16) 0.0266(5) Uani 1 1 d . .
H37 H 0.6742 0.3264 0.0081 0.032 Uiso 1 1 calc R U
C38 C 0.7355(2) 0.4837(2) 0.07336(17) 0.0278(5) Uani 1 1 d . .
H38 H 0.7253 0.5315 0.0195 0.033 Uiso 1 1 calc R U
C39 C 0.4835(2) 0.46180(19) 0.40447(16) 0.0204(5) Uani 1 1 d . .
C40 C 0.4592(2) 0.57743(19) 0.42668(16) 0.0209(5) Uani 1 1 d . .
H40 H 0.4318 0.6287 0.3763 0.025 Uiso 1 1 calc R U
C41 C 0.5253(2) 0.3865(2) 0.48290(17) 0.0214(5) Uani 1 1 d . .
H41 H 0.5422 0.3101 0.4702 0.026 Uiso 1 1 calc R U
C42 C 0.4657(2) 0.4236(2) 0.31176(16) 0.0216(5) Uani 1 1 d . .
C43 C 0.4229(2) 0.4954(2) 0.23223(17) 0.0246(5) Uani 1 1 d . .
C44 C 0.4881(2) 0.3081(2) 0.29033(17) 0.0243(5) Uani 1 1 d . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(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
N4 S1 N1 101.96(9) .
C26 S2 C23 92.27(11) .
C38 S3 C35 92.81(11) .
C1 N1 S1 106.58(14) .
C4 N2 C3 119.36(18) .
C19 N3 C20 119.94(18) .
C22 N4 S1 106.78(14) .
N1 C1 C2 125.67(19) .
N1 C1 C22 112.37(18) .
C2 C1 C22 121.96(19) .
C3 C2 C1 115.10(18) .
C3 C2 C23 123.60(18) .
C1 C2 C23 121.22(19) .
N2 C3 C2 117.93(18) .
N2 C3 C20 119.76(19) .
C2 C3 C20 122.31(19) .
N2 C4 C19 120.61(19) .
N2 C4 C5 120.03(18) .
C19 C4 C5 119.36(19) .
C6 C5 C18 120.03(19) .
C6 C5 C4 121.21(19) .
C18 C5 C4 118.76(18) .
C7 C6 C5 121.5(2) .
C7 C6 H6 119.3 .
C5 C6 H6 119.3 .
C8 C7 C6 118.16(19) .
C8 C7 C27 119.79(19) .
C6 C7 C27 122.04(19) .
C7 C8 C9 122.4(2) .
C7 C8 H8 118.8 .
C9 C8 H8 118.8 .
C8 C9 C18 119.1(2) .
C8 C9 C10 122.1(2) .
C18 C9 C10 118.84(19) .
C11 C10 C9 121.2(2) .
C11 C10 H10 119.4 .
C9 C10 H10 119.4 .
C10 C11 C12 121.5(2) .
C10 C11 H11 119.3 .
C12 C11 H11 119.3 .
C13 C12 C17 119.26(19) .
C13 C12 C11 122.1(2) .
C17 C12 C11 118.60(19) .
C14 C13 C12 122.2(2) .
C14 C13 H13 118.9 .
C12 C13 H13 118.9 .
C13 C14 C15 117.88(19) .
C13 C14 C31 120.46(19) .
C15 C14 C31 121.66(19) .
C16 C15 C14 121.4(2) .
C16 C15 H15 119.3 .
C14 C15 H15 119.3 .
C15 C16 C17 120.6(2) .
C15 C16 C19 120.52(19) .
C17 C16 C19 118.90(19) .
C16 C17 C12 118.63(19) .
C16 C17 C18 121.24(19) .
C12 C17 C18 120.13(19) .
C5 C18 C9 118.85(19) .
C5 C18 C17 121.46(19) .
C9 C18 C17 119.69(19) .
N3 C19 C4 120.83(19) .
N3 C19 C16 118.96(18) .
C4 C19 C16 120.16(18) .
N3 C20 C21 117.54(18) .
N3 C20 C3 119.41(19) .
C21 C20 C3 122.99(19) .
C20 C21 C22 114.85(18) .
C20 C21 C35 123.15(19) .
C22 C21 C35 121.99(19) .
N4 C22 C21 124.97(19) .
N4 C22 C1 112.30(18) .
C21 C22 C1 122.72(19) .
C24 C23 C2 128.25(19) .
C24 C23 S2 109.54(16) .
C2 C23 S2 121.94(16) .
C23 C24 C25 113.6(2) .
C23 C24 H24 123.2 .
C25 C24 H24 123.2 .
C26 C25 C24 112.5(2) .
C26 C25 H25 123.8 .
C24 C25 H25 123.8 .
C25 C26 S2 112.06(17) .
C25 C26 H26 124.0 .
S2 C26 H26 124.0 .
C30 C27 C28 109.25(19) .
C30 C27 C7 111.94(18) .
C28 C27 C7 108.40(18) .
C30 C27 C29 108.27(19) .
C28 C27 C29 109.43(19) .
C7 C27 C29 109.53(18) .
C27 C28 H28A 109.5 .
C27 C28 H28B 109.5 .
H28A C28 H28B 109.5 .
C27 C28 H28C 109.5 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 109.5 .
C27 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C30 H30A 109.5 .
C27 C30 H30B 109.5 .
H30A C30 H30B 109.5 .
C27 C30 H30C 109.5 .
H30A C30 H30C 109.5 .
H30B C30 H30C 109.5 .
C32 C31 C34 108.10(18) .
C32 C31 C33 109.01(18) .
C34 C31 C33 109.6(2) .
C32 C31 C14 112.28(18) .
C34 C31 C14 109.29(18) .
C33 C31 C14 108.49(17) .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C31 C33 H33A 109.5 .
C31 C33 H33B 109.5 .
H33A C33 H33B 109.5 .
C31 C33 H33C 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
C31 C34 H34A 109.5 .
C31 C34 H34B 109.5 .
H34A C34 H34B 109.5 .
C31 C34 H34C 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
C36 C35 C21 126.87(19) .
C36 C35 S3 109.65(15) .
C21 C35 S3 123.48(16) .
C37 C36 C35 110.25(18) .
C37 C36 H36 124.9 .
C35 C36 H36 124.9 .
C38 C37 C36 114.4(2) .
C38 C37 H37 122.8 .
C36 C37 H37 122.8 .
C37 C38 S3 112.86(18) .
C37 C38 H38 123.6 .
S3 C38 H38 123.6 .
C42 C39 C41 120.8(2) .
C42 C39 C40 121.4(2) .
C41 C39 C40 117.8(2) .
C41 C40 C39 121.0(2) 2_666
C41 C40 H40 119.5 2_666
C39 C40 H40 119.5 .
C40 C41 C39 121.1(2) 2_666
C40 C41 H41 119.4 2_666
C39 C41 H41 119.4 .
C39 C42 C43 122.3(2) .
C39 C42 C44 121.0(2) .
C43 C42 C44 116.7(2) .
N5 C43 C42 178.4(3) .
N6 C44 C42 178.4(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 N4 1.5955(18) .
S1 N1 1.6025(18) .
S2 C26 1.705(2) .
S2 C23 1.741(2) .
S3 C38 1.682(2) .
S3 C35 1.726(2) .
N1 C1 1.359(3) .
N2 C4 1.317(3) .
N2 C3 1.366(3) .
N3 C19 1.311(3) .
N3 C20 1.357(3) .
N4 C22 1.360(3) .
N5 C43 1.149(3) .
N6 C44 1.149(3) .
C1 C2 1.424(3) .
C1 C22 1.451(3) .
C2 C3 1.414(3) .
C2 C23 1.462(3) .
C3 C20 1.448(3) .
C4 C19 1.450(3) .
C4 C5 1.464(3) .
C5 C6 1.398(3) .
C5 C18 1.416(3) .
C6 C7 1.396(3) .
C6 H6 0.9500 .
C7 C8 1.392(3) .
C7 C27 1.540(3) .
C8 C9 1.400(3) .
C8 H8 0.9500 .
C9 C18 1.419(3) .
C9 C10 1.438(3) .
C10 C11 1.352(3) .
C10 H10 0.9500 .
C11 C12 1.438(3) .
C11 H11 0.9500 .
C12 C13 1.405(3) .
C12 C17 1.415(3) .
C13 C14 1.392(3) .
C13 H13 0.9500 .
C14 C15 1.398(3) .
C14 C31 1.537(3) .
C15 C16 1.394(3) .
C15 H15 0.9500 .
C16 C17 1.407(3) .
C16 C19 1.459(3) .
C17 C18 1.434(3) .
C20 C21 1.409(3) .
C21 C22 1.415(3) .
C21 C35 1.462(3) .
C23 C24 1.378(3) .
C24 C25 1.413(3) .
C24 H24 0.9500 .
C25 C26 1.360(3) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C30 1.529(3) .
C27 C28 1.537(3) .
C27 C29 1.540(3) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.532(3) .
C31 C34 1.533(3) .
C31 C33 1.535(3) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.451(3) .
C36 C37 1.403(3) .
C36 H36 0.9500 .
C37 C38 1.355(4) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C42 1.375(3) .
C39 C41 1.443(3) .
C39 C40 1.444(3) .
C40 C41 1.339(3) 2_666
C40 H40 0.9500 .
C41 C40 1.339(3) 2_666
C41 H41 0.9500 .
C42 C43 1.431(3) .
C42 C44 1.433(3) .
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_4
N4 S1 N1 C1 -0.05(16) .
N1 S1 N4 C22 0.30(16) .
S1 N1 C1 C2 179.00(17) .
S1 N1 C1 C22 -0.2(2) .
N1 C1 C2 C3 177.97(19) .
C22 C1 C2 C3 -2.9(3) .
N1 C1 C2 C23 -5.2(3) .
C22 C1 C2 C23 173.96(18) .
C4 N2 C3 C2 -178.37(18) .
C4 N2 C3 C20 1.5(3) .
C1 C2 C3 N2 -177.82(17) .
C23 C2 C3 N2 5.4(3) .
C1 C2 C3 C20 2.3(3) .
C23 C2 C3 C20 -174.48(19) .
C3 N2 C4 C19 1.2(3) .
C3 N2 C4 C5 -179.37(18) .
N2 C4 C5 C6 2.9(3) .
C19 C4 C5 C6 -177.66(18) .
N2 C4 C5 C18 -176.93(18) .
C19 C4 C5 C18 2.5(3) .
C18 C5 C6 C7 -1.0(3) .
C4 C5 C6 C7 179.24(19) .
C5 C6 C7 C8 0.1(3) .
C5 C6 C7 C27 -178.92(19) .
C6 C7 C8 C9 0.9(3) .
C27 C7 C8 C9 179.87(19) .
C7 C8 C9 C18 -0.9(3) .
C7 C8 C9 C10 178.7(2) .
C8 C9 C10 C11 -178.5(2) .
C18 C9 C10 C11 1.1(3) .
C9 C10 C11 C12 -1.4(3) .
C10 C11 C12 C13 -179.3(2) .
C10 C11 C12 C17 -0.2(3) .
C17 C12 C13 C14 -0.9(3) .
C11 C12 C13 C14 178.17(19) .
C12 C13 C14 C15 0.3(3) .
C12 C13 C14 C31 179.83(19) .
C13 C14 C15 C16 0.2(3) .
C31 C14 C15 C16 -179.31(19) .
C14 C15 C16 C17 -0.1(3) .
C14 C15 C16 C19 179.07(19) .
C15 C16 C17 C12 -0.5(3) .
C19 C16 C17 C12 -179.72(18) .
C15 C16 C17 C18 179.36(19) .
C19 C16 C17 C18 0.2(3) .
C13 C12 C17 C16 1.0(3) .
C11 C12 C17 C16 -178.09(18) .
C13 C12 C17 C18 -178.88(19) .
C11 C12 C17 C18 2.0(3) .
C6 C5 C18 C9 0.9(3) .
C4 C5 C18 C9 -179.25(18) .
C6 C5 C18 C17 -179.44(19) .
C4 C5 C18 C17 0.4(3) .
C8 C9 C18 C5 -0.1(3) .
C10 C9 C18 C5 -179.68(19) .
C8 C9 C18 C17 -179.68(19) .
C10 C9 C18 C17 0.7(3) .
C16 C17 C18 C5 -1.8(3) .
C12 C17 C18 C5 178.12(19) .
C16 C17 C18 C9 177.85(19) .
C12 C17 C18 C9 -2.3(3) .
C20 N3 C19 C4 0.3(3) .
C20 N3 C19 C16 -177.31(18) .
N2 C4 C19 N3 -2.2(3) .
C5 C4 C19 N3 178.33(18) .
N2 C4 C19 C16 175.35(18) .
C5 C4 C19 C16 -4.1(3) .
C15 C16 C19 N3 1.2(3) .
C17 C16 C19 N3 -179.64(18) .
C15 C16 C19 C4 -176.43(18) .
C17 C16 C19 C4 2.8(3) .
C19 N3 C20 C21 179.69(18) .
C19 N3 C20 C3 2.4(3) .
N2 C3 C20 N3 -3.4(3) .
C2 C3 C20 N3 176.48(18) .
N2 C3 C20 C21 179.48(18) .
C2 C3 C20 C21 -0.6(3) .
N3 C20 C21 C22 -177.69(18) .
C3 C20 C21 C22 -0.5(3) .
N3 C20 C21 C35 1.7(3) .
C3 C20 C21 C35 178.87(19) .
S1 N4 C22 C21 178.82(17) .
S1 N4 C22 C1 -0.4(2) .
C20 C21 C22 N4 -179.30(19) .
C35 C21 C22 N4 1.3(3) .
C20 C21 C22 C1 -0.1(3) .
C35 C21 C22 C1 -179.50(18) .
N1 C1 C22 N4 0.4(2) .
C2 C1 C22 N4 -178.79(18) .
N1 C1 C22 C21 -178.84(18) .
C2 C1 C22 C21 1.9(3) .
C3 C2 C23 C24 -162.2(2) .
C1 C2 C23 C24 21.3(3) .
C3 C2 C23 S2 24.5(3) .
C1 C2 C23 S2 -152.09(16) .
C26 S2 C23 C24 -1.97(17) .
C26 S2 C23 C2 172.50(18) .
C2 C23 C24 C25 -172.9(2) .
S2 C23 C24 C25 1.2(2) .
C23 C24 C25 C26 0.6(3) .
C24 C25 C26 S2 -2.1(3) .
C23 S2 C26 C25 2.35(19) .
C8 C7 C27 C30 176.66(19) .
C6 C7 C27 C30 -4.4(3) .
C8 C7 C27 C28 -62.8(3) .
C6 C7 C27 C28 116.2(2) .
C8 C7 C27 C29 56.6(3) .
C6 C7 C27 C29 -124.5(2) .
C13 C14 C31 C32 173.48(19) .
C15 C14 C31 C32 -7.0(3) .
C13 C14 C31 C34 53.5(3) .
C15 C14 C31 C34 -126.9(2) .
C13 C14 C31 C33 -66.0(2) .
C15 C14 C31 C33 113.6(2) .
C20 C21 C35 C36 -151.9(2) .
C22 C21 C35 C36 27.4(3) .
C20 C21 C35 S3 26.6(3) .
C22 C21 C35 S3 -154.06(17) .
C38 S3 C35 C36 -2.41(17) .
C38 S3 C35 C21 178.85(19) .
C21 C35 C36 C37 -178.8(2) .
S3 C35 C36 C37 2.5(2) .
C35 C36 C37 C38 -1.4(3) .
C36 C37 C38 S3 -0.4(3) .
C35 S3 C38 C37 1.7(2) .
C42 C39 C40 C41 178.9(2) 2_666
C41 C39 C40 C41 -0.2(3) 2_666
C42 C39 C41 C40 -178.9(2) 2_666
C40 C39 C41 C40 0.2(3) 2_666
C41 C39 C42 C43 179.3(2) .
C40 C39 C42 C43 0.2(3) .
C41 C39 C42 C44 0.1(3) .
C40 C39 C42 C44 -179.0(2) .
