#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/15/7101528.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_7101528
loop_
_publ_author_name
'Zhaohui Wang'
'Caiming Liu'
'Hualei Qian'
_publ_section_title
;
S-heterocyclic annelated perylene bisimide:synthesis
and co-crystal with pyrene
;
_journal_issue                   44
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b610765f
_journal_year                    2006
_chemical_formula_sum            'C34.5 H31 N O2 S'
_chemical_formula_weight         523.66
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                101.119(4)
_cell_angle_beta                 100.521(4)
_cell_angle_gamma                91.278(4)
_cell_formula_units_Z            2
_cell_length_a                   8.264(2)
_cell_length_b                   11.438(3)
_cell_length_c                   15.204(4)
_cell_measurement_reflns_used    4490
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.50
_cell_volume                     1383.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7866
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.9427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5578
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0499
_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)+(0.0849P)²+0.5380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1537
_reflns_number_gt                4502
_reflns_number_total             5578
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610765f.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C34.50 H31 N O2 S'
_cod_database_code               7101528
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
N1 N 0.82503(19) 0.41072(13) 0.71899(10) 0.0319(3) Uani 1 1 d . . .
S1 S 0.28598(7) 0.17767(4) 0.34328(3) 0.04292(18) Uani 1 1 d . . .
O1 O 0.6872(2) 0.52503(12) 0.62694(10) 0.0492(4) Uani 1 1 d . . .
O2 O 0.95886(19) 0.30412(13) 0.81887(10) 0.0491(4) Uani 1 1 d . . .
C1 C 0.1990(2) -0.08159(17) 0.28690(13) 0.0376(4) Uani 1 1 d . . .
H1A H 0.1238 -0.0754 0.2347 0.045 Uiso 1 1 calc R . .
C2 C 0.2838(3) 0.02222(17) 0.34395(13) 0.0403(5) Uani 1 1 d . . .
C3 C 0.3908(3) 0.00588(18) 0.42044(15) 0.0534(6) Uani 1 1 d . . .
C4 C 0.4700(3) 0.11009(18) 0.47714(15) 0.0530(6) Uani 1 1 d . . .
C5 C 0.4317(3) 0.21407(17) 0.44776(13) 0.0391(5) Uani 1 1 d . . .
C6 C 0.5113(2) 0.32097(16) 0.50286(12) 0.0339(4) Uani 1 1 d . . .
H6A H 0.4896 0.3938 0.4859 0.041 Uiso 1 1 calc R . .
C7 C 0.6233(2) 0.31656(15) 0.58335(12) 0.0316(4) Uani 1 1 d . . .
C8 C 0.6601(2) 0.20803(16) 0.61227(13) 0.0362(4) Uani 1 1 d . . .
C9 C 0.5804(3) 0.10548(18) 0.55718(15) 0.0519(6) Uani 1 1 d . . .
C10 C 0.7092(2) 0.42602(16) 0.64199(12) 0.0325(4) Uani 1 1 d . . .
C11 C 0.8606(2) 0.30263(16) 0.74913(12) 0.0330(4) Uani 1 1 d . . .
C12 C 0.7723(2) 0.19367(16) 0.69141(12) 0.0331(4) Uani 1 1 d . . .
C13 C 0.9193(2) 0.51817(16) 0.77194(13) 0.0330(4) Uani 1 1 d . . .
C14 C 0.8673(2) 0.58053(17) 0.84856(14) 0.0379(4) Uani 1 1 d . . .
C15 C 0.9598(3) 0.68354(19) 0.89649(16) 0.0488(5) Uani 1 1 d . . .
H15A H 0.9290 0.7265 0.9487 0.059 Uiso 1 1 calc R . .
C16 C 1.0963(3) 0.7231(2) 0.86812(17) 0.0543(6) Uani 1 1 d . . .
H16A H 1.1563 0.7926 0.9007 0.065 Uiso 1 1 calc R . .
C17 C 1.1438(3) 0.6600(2) 0.79179(17) 0.0508(6) Uani 1 1 d . . .
H17A H 1.2358 0.6880 0.7730 0.061 Uiso 1 1 calc R . .
C18 C 1.0581(3) 0.55522(19) 0.74176(14) 0.0410(5) Uani 1 1 d . . .
C19 C 1.1188(3) 0.4826(2) 0.66124(17) 0.0575(6) Uani 1 1 d . . .
H19A H 1.0266 0.4291 0.6243 0.069 Uiso 1 1 calc R . .
C20 C 1.1769(6) 0.5580(4) 0.6007(3) 0.1110(14) Uani 1 1 d . . .
H20A H 1.0891 0.6050 0.5791 0.167 Uiso 1 1 calc R . .
H20B H 1.2092 0.5072 0.5496 0.167 Uiso 1 1 calc R . .
H20C H 1.2694 0.6099 0.6348 0.167 Uiso 1 1 calc R . .
C21 C 1.2562(5) 0.4053(4) 0.6947(3) 0.0976(12) Uani 1 1 d . . .
H21A H 1.2179 0.3576 0.7331 0.146 Uiso 1 1 calc R . .
H21B H 1.3502 0.4556 0.7287 0.146 Uiso 1 1 calc R . .
H21C H 1.2867 0.3540 0.6432 0.146 Uiso 1 1 calc R . .
C22 C 0.7160(3) 0.5406(2) 0.88058(15) 0.0460(5) Uani 1 1 d . . .
H22A H 0.6669 0.4676 0.8381 0.055 Uiso 1 1 calc R . .
C23 C 0.7587(4) 0.5122(3) 0.97545(19) 0.0666(7) Uani 1 1 d . . .
H23A H 0.8387 0.4526 0.9757 0.100 Uiso 1 1 calc R . .
H23B H 0.6609 0.4827 0.9918 0.100 Uiso 1 1 calc R . .
H23C H 0.8033 0.5832 1.0187 0.100 Uiso 1 1 calc R . .
C24 C 0.5879(3) 0.6358(3) 0.8780(2) 0.0723(8) Uani 1 1 d . . .
H24A H 0.5615 0.6518 0.8174 0.108 Uiso 1 1 calc R . .
H24B H 0.6323 0.7078 0.9202 0.108 Uiso 1 1 calc R . .
H24C H 0.4899 0.6073 0.8946 0.108 Uiso 1 1 calc R . .
C25 C 0.2282(5) 1.0080(4) 0.0770(3) 0.1015(12) Uani 1 1 d . . .
H25A H 0.2475 1.0925 0.0831 0.152 Uiso 1 1 calc R . .
H25B H 0.1543 0.9931 0.1160 0.152 Uiso 1 1 calc R . .
H25C H 0.1801 0.9732 0.0147 0.152 Uiso 1 1 calc R . .
C26 C 0.3869(4) 0.9539(3) 0.10332(19) 0.0706(8) Uani 1 1 d . . .
C27 C 0.5319(5) 1.0227(3) 0.1307(3) 0.0965(11) Uani 1 1 d . . .
H27A H 0.5315 1.1048 0.1343 0.116 Uiso 1 1 calc R . .
C28 C 0.6776(5) 0.9707(4) 0.1530(3) 0.1089(13) Uani 1 1 d . . .
H28A H 0.7755 1.0182 0.1703 0.131 Uiso 1 1 calc R . .
C29 C 0.6823(5) 0.8519(4) 0.1502(3) 0.0957(11) Uani 1 1 d . . .
H29A H 0.7820 0.8180 0.1660 0.115 Uiso 1 1 calc R . .
C30 C 0.5389(5) 0.7828(3) 0.1241(2) 0.0854(9) Uani 1 1 d . . .
H30A H 0.5408 0.7010 0.1222 0.102 Uiso 1 1 calc R . .
C31 C 0.3913(4) 0.8326(3) 0.1005(2) 0.0736(8) Uani 1 1 d . . .
H31A H 0.2941 0.7844 0.0826 0.088 Uiso 1 1 calc R . .
C32 C 1.1187(9) 0.0640(7) 0.5736(5) 0.217(4) Uani 1 1 d DU . .
H32A H 1.1999 0.1064 0.6201 0.260 Uiso 1 1 calc R . .
C33 C 1.0224(9) 0.1193(5) 0.5139(5) 0.186(3) Uani 1 1 d DU B .
H33A H 1.0329 0.2022 0.5249 0.224 Uiso 1 1 calc R . .
C34 C 0.9096(8) 0.0625(6) 0.4380(4) 0.205(4) Uani 1 1 d DU . .
H34A H 0.8532 0.1059 0.3953 0.246 Uiso 0.50 1 d PR A 2
C35 C 0.813(2) 0.1229(13) 0.3746(11) 0.258(10) Uani 0.50 1 d PDU B 1
H35A H 0.7417 0.0658 0.3285 0.388 Uiso 0.50 1 calc PR B 1
H35B H 0.8848 0.1648 0.3465 0.388 Uiso 0.50 1 calc PR B 1
H35C H 0.7479 0.1788 0.4063 0.388 Uiso 0.50 1 calc PR B 1
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'
N N 0.0061 0.0033 '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
C10 N1 C11 127.31(15) . .
C10 N1 C13 115.76(14) . .
C11 N1 C13 116.93(14) . .
C2 S1 C5 92.74(9) . .
C12 C1 C2 120.29(17) 2_656 .
C12 C1 H1A 119.9 2_656 .
C2 C1 H1A 119.9 . .
C3 C2 C1 116.38(17) . .
C3 C2 S1 108.23(14) . .
C1 C2 S1 135.39(15) . .
C2 C3 C9 123.71(19) . 2_656
C2 C3 C4 115.40(18) . .
C9 C3 C4 120.88(19) 2_656 .
C5 C4 C9 123.66(19) . .
C5 C4 C3 115.42(18) . .
C9 C4 C3 120.92(19) . .
C4 C5 C6 116.89(17) . .
C4 C5 S1 108.21(14) . .
C6 C5 S1 134.90(14) . .
C7 C6 C5 119.59(16) . .
C7 C6 H6A 120.2 . .
C5 C6 H6A 120.2 . .
C6 C7 C8 122.34(16) . .
C6 C7 C10 121.01(16) . .
C8 C7 C10 116.65(16) . .
C9 C8 C7 116.68(17) . .
C9 C8 C12 116.52(17) . .
C7 C8 C12 126.79(17) . .
C8 C9 C4 120.83(19) . .
C8 C9 C3 120.96(19) . 2_656
C4 C9 C3 118.20(19) . 2_656
O1 C10 N1 119.84(16) . .
O1 C10 C7 123.88(16) . .
N1 C10 C7 116.28(15) . .
O2 C11 N1 119.82(16) . .
O2 C11 C12 123.96(17) . .
N1 C11 C12 116.22(15) . .
C1 C12 C8 122.13(16) 2_656 .
C1 C12 C11 121.19(16) 2_656 .
C8 C12 C11 116.66(16) . .
C14 C13 C18 122.84(17) . .
C14 C13 N1 119.40(17) . .
C18 C13 N1 117.76(17) . .
C13 C14 C15 117.47(19) . .
C13 C14 C22 122.66(17) . .
C15 C14 C22 119.87(19) . .
C16 C15 C14 121.2(2) . .
C16 C15 H15A 119.4 . .
C14 C15 H15A 119.4 . .
C17 C16 C15 120.0(2) . .
C17 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
C16 C17 C18 121.6(2) . .
C16 C17 H17A 119.2 . .
C18 C17 H17A 119.2 . .
C17 C18 C13 116.9(2) . .
C17 C18 C19 120.8(2) . .
C13 C18 C19 122.22(18) . .
C20 C19 C18 113.2(3) . .
C20 C19 C21 110.2(3) . .
C18 C19 C21 110.0(2) . .
C20 C19 H19A 107.7 . .
C18 C19 H19A 107.7 . .
C21 C19 H19A 107.7 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C14 C22 C23 111.93(19) . .
C14 C22 C24 110.3(2) . .
C23 C22 C24 110.7(2) . .
C14 C22 H22A 107.9 . .
C23 C22 H22A 107.9 . .
C24 C22 H22A 107.9 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
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 C31 118.6(3) . .
C27 C26 C25 121.0(3) . .
C31 C26 C25 120.4(3) . .
C28 C27 C26 120.1(3) . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C29 C28 C27 121.5(4) . .
C29 C28 H28A 119.3 . .
C27 C28 H28A 119.3 . .
C28 C29 C30 119.0(4) . .
C28 C29 H29A 120.5 . .
C30 C29 H29A 120.5 . .
C29 C30 C31 120.6(3) . .
C29 C30 H30A 119.7 . .
C31 C30 H30A 119.7 . .
C30 C31 C26 120.2(3) . .
C30 C31 H31A 119.9 . .
C26 C31 H31A 119.9 . .
C33 C32 C34 117.2(6) . 2_756
C33 C32 H32A 121.4 . .
C34 C32 H32A 121.4 2_756 .
C32 C33 C34 125.3(6) . .
C32 C33 H33A 117.3 . .
C34 C33 H33A 117.3 . .
C33 C34 C35 124.1(7) . .
C33 C34 C32 117.2(6) . 2_756
C35 C34 C32 118.6(7) . 2_756
C33 C34 H34A 121.3 . .
C35 C34 H34A 4.6 . .
C32 C34 H34A 121.6 2_756 .
C34 C35 H34A 9.1 . .
C34 C35 H35A 109.5 . .
H34A C35 H35A 115.0 . .
C34 C35 H35B 109.5 . .
H34A C35 H35B 100.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H34A C35 H35C 112.4 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C10 1.412(2) .
N1 C11 1.418(2) .
N1 C13 1.453(2) .
S1 C2 1.780(2) .
S1 C5 1.7804(19) .
O1 C10 1.209(2) .
O2 C11 1.209(2) .
C1 C12 1.399(3) 2_656
C1 C2 1.413(3) .
C1 H1A 0.9300 .
C2 C3 1.373(3) .
C3 C9 1.395(3) 2_656
C3 C4 1.399(3) .
C4 C5 1.373(3) .
C4 C9 1.392(3) .
C5 C6 1.413(3) .
C6 C7 1.403(2) .
C6 H6A 0.9300 .
C7 C8 1.416(2) .
C7 C10 1.471(2) .
C8 C9 1.377(3) .
C8 C12 1.418(3) .
C9 C3 1.395(3) 2_656
C11 C12 1.470(2) .
C12 C1 1.399(3) 2_656
C13 C14 1.388(3) .
C13 C18 1.397(3) .
C14 C15 1.389(3) .
C14 C22 1.514(3) .
C15 C16 1.376(3) .
C15 H15A 0.9300 .
C16 C17 1.370(4) .
C16 H16A 0.9300 .
C17 C18 1.390(3) .
C17 H17A 0.9300 .
C18 C19 1.514(3) .
C19 C20 1.507(4) .
C19 C21 1.529(5) .
C19 H19A 0.9800 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.520(4) .
C22 C24 1.536(3) .
C22 H22A 0.9800 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 C26 1.484(5) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 C27 1.370(5) .
C26 C31 1.382(4) .
C27 C28 1.370(6) .
C27 H27A 0.9300 .
C28 C29 1.353(5) .
C28 H28A 0.9300 .
C29 C30 1.361(5) .
C29 H29A 0.9300 .
C30 C31 1.375(5) .
C30 H30A 0.9300 .
C31 H31A 0.9300 .
C32 C33 1.356(7) .
C32 C34 1.432(6) 2_756
C32 H32A 0.9300 .
C33 C34 1.383(7) .
C33 H33A 0.9300 .
C34 C35 1.430(8) .
C34 C32 1.432(6) 2_756
C34 H34A 0.9540 .
C35 H34A 0.4847 .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C12 C1 C2 C3 -1.0(3) 2_656 .
C12 C1 C2 S1 -179.86(19) 2_656 .
C5 S1 C2 C3 -0.4(2) . .
C5 S1 C2 C1 178.6(2) . .
C1 C2 C3 C9 0.7(4) . 2_656
S1 C2 C3 C9 179.9(2) . 2_656
C1 C2 C3 C4 -178.4(2) . .
S1 C2 C3 C4 0.8(3) . .
C2 C3 C4 C5 -0.9(4) . .
C9 C3 C4 C5 180.0(3) 2_656 .
C2 C3 C4 C9 179.5(3) . .
C9 C3 C4 C9 0.3(5) 2_656 .
C9 C4 C5 C6 0.4(4) . .
C3 C4 C5 C6 -179.2(2) . .
C9 C4 C5 S1 -179.8(2) . .
C3 C4 C5 S1 0.5(3) . .
C2 S1 C5 C4 -0.1(2) . .
C2 S1 C5 C6 179.6(2) . .
C4 C5 C6 C7 -0.1(3) . .
S1 C5 C6 C7 -179.72(18) . .
C5 C6 C7 C8 -0.2(3) . .
C5 C6 C7 C10 179.59(18) . .
C6 C7 C8 C9 0.1(3) . .
C10 C7 C8 C9 -179.7(2) . .
C6 C7 C8 C12 179.2(2) . .
C10 C7 C8 C12 -0.6(3) . .
C7 C8 C9 C4 0.2(4) . .
C12 C8 C9 C4 -178.9(2) . .
C7 C8 C9 C3 179.6(2) . 2_656
C12 C8 C9 C3 0.5(4) . 2_656
C5 C4 C9 C8 -0.5(5) . .
C3 C4 C9 C8 179.1(3) . .
C5 C4 C9 C3 -179.9(3) . 2_656
C3 C4 C9 C3 -0.3(5) . 2_656
C11 N1 C10 O1 176.82(19) . .
C13 N1 C10 O1 -4.2(3) . .
C11 N1 C10 C7 -4.1(3) . .
C13 N1 C10 C7 174.89(16) . .
C6 C7 C10 O1 1.9(3) . .
C8 C7 C10 O1 -178.3(2) . .
C6 C7 C10 N1 -177.09(17) . .
C8 C7 C10 N1 2.7(3) . .
C10 N1 C11 O2 -176.96(19) . .
C13 N1 C11 O2 4.0(3) . .
C10 N1 C11 C12 3.0(3) . .
C13 N1 C11 C12 -176.04(16) . .
C9 C8 C12 C1 -0.2(3) . 2_656
C7 C8 C12 C1 -179.2(2) . 2_656
C9 C8 C12 C11 178.5(2) . .
C7 C8 C12 C11 -0.5(3) . .
O2 C11 C12 C1 -1.9(3) . 2_656
N1 C11 C12 C1 178.21(18) . 2_656
O2 C11 C12 C8 179.4(2) . .
N1 C11 C12 C8 -0.5(3) . .
C10 N1 C13 C14 95.9(2) . .
C11 N1 C13 C14 -84.9(2) . .
C10 N1 C13 C18 -82.9(2) . .
C11 N1 C13 C18 96.2(2) . .
C18 C13 C14 C15 -0.4(3) . .
N1 C13 C14 C15 -179.22(17) . .
C18 C13 C14 C22 179.49(19) . .
N1 C13 C14 C22 0.7(3) . .
C13 C14 C15 C16 1.0(3) . .
C22 C14 C15 C16 -178.9(2) . .
C14 C15 C16 C17 -0.6(4) . .
C15 C16 C17 C18 -0.5(4) . .
C16 C17 C18 C13 1.1(3) . .
C16 C17 C18 C19 -176.0(2) . .
C14 C13 C18 C17 -0.6(3) . .
N1 C13 C18 C17 178.20(18) . .
C14 C13 C18 C19 176.5(2) . .
N1 C13 C18 C19 -4.7(3) . .
C17 C18 C19 C20 -43.0(4) . .
C13 C18 C19 C20 140.0(3) . .
C17 C18 C19 C21 80.7(3) . .
C13 C18 C19 C21 -96.2(3) . .
C13 C14 C22 C23 118.1(2) . .
C15 C14 C22 C23 -62.0(3) . .
C13 C14 C22 C24 -118.2(2) . .
C15 C14 C22 C24 61.7(3) . .
C31 C26 C27 C28 1.3(6) . .
C25 C26 C27 C28 -178.6(4) . .
C26 C27 C28 C29 -1.3(7) . .
C27 C28 C29 C30 0.5(7) . .
C28 C29 C30 C31 0.2(6) . .
C29 C30 C31 C26 -0.1(5) . .
C27 C26 C31 C30 -0.6(5) . .
C25 C26 C31 C30 179.3(3) . .
C34 C32 C33 C34 -6.3(13) 2_756 .
C32 C33 C34 C35 -178.0(13) . .
C32 C33 C34 C32 6.3(13) . 2_756
