#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:59:01 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180117 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/15/7101527.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_7101527
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            'C66 H56 N2 O4 S2'
_chemical_formula_weight         1005.25
_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                106.441(5)
_cell_angle_beta                 104.475(6)
_cell_angle_gamma                94.316(6)
_cell_formula_units_Z            1
_cell_length_a                   8.317(3)
_cell_length_b                   11.425(4)
_cell_length_c                   15.518(5)
_cell_measurement_reflns_used    1247
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.69
_cell_volume                     1352.3(8)
_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      294(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0946
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.711354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.0056(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         4727
_refine_ls_number_restraints     234
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1418
_refine_ls_R_factor_gt           0.0557
_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)+(0.0660P)²+0.1453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1657
_reflns_number_gt                2374
_reflns_number_total             4727
_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.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' 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_database_code               7101527
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 0.57128(14) 0.71997(8) -0.16389(7) 0.0538(4) Uani 1 1 d . . .
N1 N 0.3709(4) 0.7277(2) 0.22542(17) 0.0395(7) Uani 1 1 d . . .
O1 O 0.4305(3) 0.5546(2) 0.13035(16) 0.0598(8) Uani 1 1 d . . .
O2 O 0.3229(4) 0.8974(2) 0.32893(17) 0.0642(8) Uani 1 1 d . . .
C1 C 0.6035(5) 0.9439(3) -0.2233(2) 0.0505(10) Uani 1 1 d . . .
H1 H 0.6291 0.9036 -0.2781 0.061 Uiso 1 1 calc R . .
C2 C 0.5722(5) 0.8768(3) -0.1637(2) 0.0493(10) Uani 1 1 d . . .
C3 C 0.5346(6) 0.9425(3) -0.0835(3) 0.0652(13) Uani 1 1 d . . .
C4 C 0.5096(6) 0.8750(3) -0.0240(3) 0.0658(13) Uani 1 1 d . . .
C5 C 0.5222(5) 0.7511(3) -0.0554(2) 0.0476(10) Uani 1 1 d . . .
C6 C 0.4952(4) 0.6810(3) 0.0035(2) 0.0437(9) Uani 1 1 d . . .
H6 H 0.5031 0.5972 -0.0136 0.052 Uiso 1 1 calc R . .
C7 C 0.4568(4) 0.7366(3) 0.0871(2) 0.0406(9) Uani 1 1 d . . .
C8 C 0.4449(5) 0.8646(3) 0.1175(2) 0.0443(9) Uani 1 1 d . . .
C9 C 0.4729(6) 0.9312(3) 0.0599(3) 0.0655(13) Uani 1 1 d . . .
C10 C 0.4219(4) 0.6642(3) 0.1465(2) 0.0402(9) Uani 1 1 d . . .
C11 C 0.3633(5) 0.8556(3) 0.2581(2) 0.0445(9) Uani 1 1 d . . .
C12 C 0.4040(5) 0.9295(3) 0.1999(2) 0.0429(9) Uani 1 1 d . . .
C13 C 0.3172(5) 0.6490(3) 0.2758(2) 0.0410(9) Uani 1 1 d . . .
C14 C 0.1498(5) 0.5898(3) 0.2432(2) 0.0495(10) Uani 1 1 d . . .
C15 C 0.1029(6) 0.5092(4) 0.2878(3) 0.0664(12) Uani 1 1 d . . .
H15 H -0.0076 0.4691 0.2682 0.080 Uiso 1 1 calc R . .
C16 C 0.2160(7) 0.4874(4) 0.3601(3) 0.0801(15) Uani 1 1 d . . .
H16 H 0.1825 0.4318 0.3883 0.096 Uiso 1 1 calc R . .
C17 C 0.3783(6) 0.5474(4) 0.3911(3) 0.0769(14) Uani 1 1 d . . .
H17 H 0.4537 0.5320 0.4405 0.092 Uiso 1 1 calc R . .
C18 C 0.4333(5) 0.6308(3) 0.3504(2) 0.0521(10) Uani 1 1 d . . .
C19 C 0.6149(6) 0.6963(4) 0.3884(3) 0.0704(13) Uani 1 1 d . . .
H19 H 0.6329 0.7451 0.3480 0.085 Uiso 1 1 calc R . .
C20 C 0.7386(7) 0.6026(5) 0.3850(4) 0.1063(18) Uani 1 1 d . . .
H20A H 0.8500 0.6448 0.3968 0.159 Uiso 1 1 calc R . .
H20B H 0.7059 0.5415 0.3242 0.159 Uiso 1 1 calc R . .
H20C H 0.7372 0.5631 0.4318 0.159 Uiso 1 1 calc R . .
C21 C 0.6481(7) 0.7847(5) 0.4869(3) 0.1056(18) Uani 1 1 d . . .
H21A H 0.5776 0.8474 0.4858 0.158 Uiso 1 1 calc R . .
H21B H 0.7640 0.8227 0.5099 0.158 Uiso 1 1 calc R . .
H21C H 0.6237 0.7400 0.5272 0.158 Uiso 1 1 calc R . .
C22 C 0.0228(5) 0.6132(4) 0.1636(3) 0.0693(13) Uani 1 1 d . . .
H22 H 0.0855 0.6464 0.1277 0.083 Uiso 1 1 calc R . .
C23 C -0.0787(7) 0.7126(6) 0.2031(4) 0.122(2) Uani 1 1 d . . .
H23A H -0.1473 0.6806 0.2353 0.182 Uiso 1 1 calc R . .
H23B H -0.1491 0.7343 0.1526 0.182 Uiso 1 1 calc R . .
H23C H -0.0027 0.7846 0.2461 0.182 Uiso 1 1 calc R . .
C24 C -0.0930(7) 0.4970(6) 0.0968(4) 0.134(2) Uani 1 1 d . . .
H24A H -0.0280 0.4322 0.0815 0.201 Uiso 1 1 calc R . .
H24B H -0.1517 0.5129 0.0407 0.201 Uiso 1 1 calc R . .
H24C H -0.1729 0.4721 0.1260 0.201 Uiso 1 1 calc R . .
C25 C 0.2028(7) 0.9108(8) 0.5499(4) 0.099(4) Uani 0.50 1 d PGU A 1
H25A H 0.2350 0.9443 0.5076 0.119 Uiso 0.50 1 calc PR A 1
C26 C 0.1402(7) 0.9829(4) 0.6186(6) 0.090(3) Uani 0.50 1 d PGU A 1
H26A H 0.1305 1.0646 0.6223 0.108 Uiso 0.50 1 calc PR A 1
C27 C 0.0921(6) 0.9328(7) 0.6819(4) 0.108(4) Uani 0.50 1 d PGU A 1
H27A H 0.0502 0.9810 0.7279 0.129 Uiso 0.50 1 calc PR A 1
C28 C 0.1066(7) 0.8107(8) 0.6765(4) 0.110(4) Uani 0.50 1 d PGU A 1
H28A H 0.0744 0.7772 0.7189 0.132 Uiso 0.50 1 calc PR A 1
C29 C 0.1692(7) 0.7386(4) 0.6078(6) 0.111(4) Uani 0.50 1 d PGU A 1
H29A H 0.1789 0.6569 0.6041 0.133 Uiso 0.50 1 calc PR A 1
C30 C 0.2173(6) 0.7887(8) 0.5445(4) 0.122(5) Uani 0.50 1 d PGU A 1
H30A H 0.2592 0.7405 0.4985 0.146 Uiso 0.50 1 calc PR A 1
C25' C 0.0877(6) 0.9549(5) 0.6534(5) 0.142(6) Uani 0.50 1 d PGU A 2
H25B H 0.0417 1.0235 0.6791 0.171 Uiso 0.50 1 calc PR A 2
C26' C 0.0908(7) 0.8567(9) 0.6897(3) 0.160(6) Uani 0.50 1 d PGU A 2
H26B H 0.0467 0.8596 0.7397 0.192 Uiso 0.50 1 calc PR A 2
C27' C 0.1596(8) 0.7541(6) 0.6514(6) 0.116(5) Uani 0.50 1 d PGU A 2
H27B H 0.1616 0.6884 0.6757 0.140 Uiso 0.50 1 calc PR A 2
C28' C 0.2254(7) 0.7497(5) 0.5767(6) 0.128(5) Uani 0.50 1 d PGU A 2
H28B H 0.2715 0.6811 0.5511 0.153 Uiso 0.50 1 calc PR A 2
C29' C 0.2224(6) 0.8480(9) 0.5404(3) 0.142(6) Uani 0.50 1 d PGU A 2
H29B H 0.2664 0.8451 0.4905 0.170 Uiso 0.50 1 calc PR A 2
C30' C 0.1535(7) 0.9505(6) 0.5788(5) 0.139(6) Uani 0.50 1 d PGU A 2
H30B H 0.1515 1.0163 0.5545 0.167 Uiso 0.50 1 calc PR A 2
C31 C 0.9465(11) 0.9763(14) 0.0675(6) 0.161(3) Uani 1 1 d U . .
H31 H 0.9073 0.9609 0.1150 0.193 Uiso 1 1 calc R . .
C32 C 0.9925(11) 0.8864(9) 0.0103(9) 0.151(3) Uani 1 1 d U . .
H32 H 0.9885 0.8084 0.0179 0.181 Uiso 1 1 calc R . .
C33 C 1.0457(11) 0.9075(12) -0.0596(7) 0.170(3) Uani 1 1 d . . .
H33 H 1.0766 0.8441 -0.1019 0.205 Uiso 1 1 calc R . .
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
C5 S1 C2 92.93(15) . .
C11 N1 C10 127.4(3) . .
C11 N1 C13 117.9(2) . .
C10 N1 C13 114.6(2) . .
C12 C1 C2 120.1(3) 2_675 .
C12 C1 H1 119.9 2_675 .
C2 C1 H1 119.9 . .
C3 C2 C1 116.8(3) . .
C3 C2 S1 107.7(2) . .
C1 C2 S1 135.5(3) . .
C2 C3 C9 123.3(3) . 2_675
C2 C3 C4 115.7(3) . .
C9 C3 C4 121.0(3) 2_675 .
C5 C4 C9 123.7(3) . .
C5 C4 C3 115.0(3) . .
C9 C4 C3 121.3(3) . .
C4 C5 C6 115.8(3) . .
C4 C5 S1 108.5(2) . .
C6 C5 S1 135.7(2) . .
C7 C6 C5 120.7(3) . .
C7 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
C6 C7 C8 122.2(3) . .
C6 C7 C10 121.1(3) . .
C8 C7 C10 116.7(3) . .
C9 C8 C12 117.0(3) . .
C9 C8 C7 116.3(3) . .
C12 C8 C7 126.7(3) . .
C8 C9 C3 120.9(3) . 2_675
C8 C9 C4 121.4(3) . .
C3 C9 C4 117.8(3) 2_675 .
O1 C10 N1 119.6(3) . .
O1 C10 C7 123.9(3) . .
N1 C10 C7 116.4(3) . .
O2 C11 N1 119.9(3) . .
O2 C11 C12 124.1(3) . .
N1 C11 C12 116.0(3) . .
C1 C12 C8 121.9(3) 2_675 .
C1 C12 C11 121.5(3) 2_675 .
C8 C12 C11 116.6(3) . .
C18 C13 C14 122.6(3) . .
C18 C13 N1 119.5(3) . .
C14 C13 N1 117.8(3) . .
C15 C14 C13 117.3(4) . .
C15 C14 C22 120.6(4) . .
C13 C14 C22 122.1(3) . .
C16 C15 C14 121.3(4) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C15 C16 C17 120.1(4) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C16 C17 C18 121.6(4) . .
C16 C17 H17 119.2 . .
C18 C17 H17 119.2 . .
C13 C18 C17 117.0(4) . .
C13 C18 C19 123.5(3) . .
C17 C18 C19 119.4(4) . .
C21 C19 C18 111.1(4) . .
C21 C19 C20 111.3(4) . .
C18 C19 C20 111.1(4) . .
C21 C19 H19 107.7 . .
C18 C19 H19 107.7 . .
C20 C19 H19 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 C24 113.1(4) . .
C14 C22 C23 109.9(4) . .
C24 C22 C23 111.0(4) . .
C14 C22 H22 107.5 . .
C24 C22 H22 107.5 . .
C23 C22 H22 107.5 . .
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 C30 120.0 . .
C26 C25 H25A 120.0 . .
C30 C25 H25A 120.0 . .
C25 C26 C27 120.0 . .
C25 C26 H26A 120.0 . .
C27 C26 H26A 120.0 . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C27 C28 C29 120.0 . .
C27 C28 H28A 120.0 . .
C29 C28 H28A 120.0 . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C25 120.0 . .
C29 C30 H30A 120.0 . .
C25 C30 H30A 120.0 . .
C26' C25' C30' 120.0 . .
C26' C25' H25B 120.0 . .
C30' C25' H25B 120.0 . .
C25' C26' C27' 120.0 . .
C25' C26' H26B 120.0 . .
C27' C26' H26B 120.0 . .
C28' C27' C26' 120.0 . .
C28' C27' H27B 120.0 . .
C26' C27' H27B 120.0 . .
C27' C28' C29' 120.0 . .
C27' C28' H28B 120.0 . .
C29' C28' H28B 120.0 . .
C28' C29' C30' 120.0 . .
C28' C29' H29B 120.0 . .
C30' C29' H29B 120.0 . .
C29' C30' C25' 120.0 . .
C29' C30' H30B 120.0 . .
C25' C30' H30B 120.0 . .
C32 C31 C33 121.8(9) . 2_775
C32 C31 H31 119.1 . .
C33 C31 H31 119.1 2_775 .
C31 C32 C33 119.3(9) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C32 C33 C31 118.8(9) . 2_775
C32 C33 H33 120.6 . .
C31 C33 H33 120.6 2_775 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 C5 1.777(3) .
S1 C2 1.791(3) .
N1 C11 1.417(4) .
N1 C10 1.417(4) .
N1 C13 1.461(4) .
O1 C10 1.217(3) .
O2 C11 1.209(4) .
C1 C12 1.398(4) 2_675
C1 C2 1.415(4) .
C1 H1 0.9300 .
C2 C3 1.382(4) .
C3 C9 1.395(4) 2_675
C3 C4 1.401(5) .
C4 C5 1.382(4) .
C4 C9 1.399(5) .
C5 C6 1.420(4) .
C6 C7 1.399(4) .
C6 H6 0.9300 .
C7 C8 1.423(4) .
C7 C10 1.466(4) .
C8 C9 1.377(4) .
C8 C12 1.422(4) .
C9 C3 1.395(4) 2_675
C11 C12 1.478(4) .
C12 C1 1.398(4) 2_675
C13 C18 1.386(5) .
C13 C14 1.401(5) .
C14 C15 1.386(5) .
C14 C22 1.513(5) .
C15 C16 1.368(6) .
C15 H15 0.9300 .
C16 C17 1.369(6) .
C16 H16 0.9300 .
C17 C18 1.392(5) .
C17 H17 0.9300 .
C18 C19 1.524(5) .
C19 C21 1.518(6) .
C19 C20 1.539(6) .
C19 H19 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 C24 1.515(6) .
C22 C23 1.545(6) .
C22 H22 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 1.3900 .
C25 C30 1.3900 .
C25 H25A 0.9300 .
C26 C27 1.3900 .
C26 H26A 0.9300 .
C27 C28 1.3900 .
C27 H27A 0.9300 .
C28 C29 1.3900 .
C28 H28A 0.9300 .
C29 C30 1.3900 .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
C25' C26' 1.3900 .
C25' C30' 1.3900 .
C25' H25B 0.9300 .
C26' C27' 1.3900 .
C26' H26B 0.9300 .
C27' C28' 1.3900 .
C27' H27B 0.9300 .
C28' C29' 1.3900 .
C28' H28B 0.9300 .
C29' C30' 1.3900 .
C29' H29B 0.9300 .
C30' H30B 0.9300 .
C31 C32 1.305(10) .
C31 C33 1.366(10) 2_775
C31 H31 0.9300 .
C32 C33 1.343(10) .
C32 H32 0.9300 .
C33 C31 1.366(10) 2_775
C33 H33 0.9300 .
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 0.1(6) 2_675 .
C12 C1 C2 S1 -178.7(3) 2_675 .
C5 S1 C2 C3 -0.5(3) . .
C5 S1 C2 C1 178.4(4) . .
C1 C2 C3 C9 -0.2(7) . 2_675
S1 C2 C3 C9 179.0(4) . 2_675
C1 C2 C3 C4 -177.9(4) . .
S1 C2 C3 C4 1.2(5) . .
C2 C3 C4 C5 -1.5(7) . .
C9 C3 C4 C5 -179.4(4) 2_675 .
C2 C3 C4 C9 179.2(4) . .
C9 C3 C4 C9 1.4(8) 2_675 .
C9 C4 C5 C6 0.0(7) . .
C3 C4 C5 C6 -179.3(4) . .
C9 C4 C5 S1 -179.7(4) . .
C3 C4 C5 S1 1.0(5) . .
C2 S1 C5 C4 -0.3(3) . .
C2 S1 C5 C6 -179.9(4) . .
C4 C5 C6 C7 0.6(6) . .
S1 C5 C6 C7 -179.8(3) . .
C5 C6 C7 C8 -0.7(6) . .
C5 C6 C7 C10 177.5(3) . .
C6 C7 C8 C9 0.2(6) . .
C10 C7 C8 C9 -178.1(3) . .
C6 C7 C8 C12 178.8(4) . .
C10 C7 C8 C12 0.6(6) . .
C12 C8 C9 C3 1.7(6) . 2_675
C7 C8 C9 C3 -179.6(4) . 2_675
C12 C8 C9 C4 -178.3(4) . .
C7 C8 C9 C4 0.5(6) . .
C5 C4 C9 C8 -0.6(8) . .
C3 C4 C9 C8 178.6(4) . .
C5 C4 C9 C3 179.5(4) . 2_675
C3 C4 C9 C3 -1.3(8) . 2_675
C11 N1 C10 O1 176.0(3) . .
C13 N1 C10 O1 -5.6(5) . .
C11 N1 C10 C7 -5.7(5) . .
C13 N1 C10 C7 172.7(3) . .
C6 C7 C10 O1 3.3(6) . .
C8 C7 C10 O1 -178.5(4) . .
C6 C7 C10 N1 -175.0(3) . .
C8 C7 C10 N1 3.3(5) . .
C10 N1 C11 O2 -177.3(3) . .
C13 N1 C11 O2 4.4(5) . .
C10 N1 C11 C12 3.7(5) . .
C13 N1 C11 C12 -174.6(3) . .
C9 C8 C12 C1 -1.6(6) . 2_675
C7 C8 C12 C1 179.7(4) . 2_675
C9 C8 C12 C11 176.1(4) . .
C7 C8 C12 C11 -2.5(6) . .
O2 C11 C12 C1 -0.7(6) . 2_675
N1 C11 C12 C1 178.3(3) . 2_675
O2 C11 C12 C8 -178.4(4) . .
N1 C11 C12 C8 0.5(5) . .
C11 N1 C13 C18 -89.4(4) . .
C10 N1 C13 C18 92.0(4) . .
C11 N1 C13 C14 93.6(4) . .
C10 N1 C13 C14 -84.9(4) . .
C18 C13 C14 C15 -0.9(5) . .
N1 C13 C14 C15 176.0(3) . .
C18 C13 C14 C22 178.2(4) . .
N1 C13 C14 C22 -5.0(5) . .
C13 C14 C15 C16 -0.6(6) . .
C22 C14 C15 C16 -179.7(4) . .
C14 C15 C16 C17 1.2(7) . .
C15 C16 C17 C18 -0.3(7) . .
C14 C13 C18 C17 1.7(5) . .
N1 C13 C18 C17 -175.1(3) . .
C14 C13 C18 C19 -178.6(4) . .
N1 C13 C18 C19 4.6(5) . .
C16 C17 C18 C13 -1.1(6) . .
C16 C17 C18 C19 179.2(4) . .
C13 C18 C19 C21 113.3(4) . .
C17 C18 C19 C21 -67.1(5) . .
C13 C18 C19 C20 -122.3(4) . .
C17 C18 C19 C20 57.3(5) . .
C15 C14 C22 C24 -41.2(6) . .
C13 C14 C22 C24 139.8(4) . .
C15 C14 C22 C23 83.5(5) . .
C13 C14 C22 C23 -95.6(5) . .
C30 C25 C26 C27 0.0 . .
C25 C26 C27 C28 0.0 . .
C26 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C25 0.0 . .
C26 C25 C30 C29 0.0 . .
C30' C25' C26' C27' 0.0 . .
C25' C26' C27' C28' 0.0 . .
C26' C27' C28' C29' 0.0 . .
C27' C28' C29' C30' 0.0 . .
C28' C29' C30' C25' 0.0 . .
C26' C25' C30' C29' 0.0 . .
C33 C31 C32 C33 -1.5(17) 2_775 .
C31 C32 C33 C31 1.5(16) . 2_775
