#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/25/8102516.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_8102516
loop_
_publ_author_name
'Guohui Zhang'
'Yunlong Deng'
'Duxia Cao'
'Zhiqiang Liu'
_publ_section_title
;
 Crystal structure of
 9-ethyl-3-[(E)-2-(thiophen-2-yl)vinyl]-9H-carbazole, C20H17NS
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              525
_journal_volume                  224
_journal_year                    2009
_chemical_formula_moiety         'C20 H17 N S'
_chemical_formula_sum            'C20 H17 N S'
_chemical_formula_weight         303.41
_chemical_name_systematic
;
9-Ethyl-3-[(E)-2-(thiophen-2-yl)vinyl]-9H-carbazole 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 97.619(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.8160(2)
_cell_length_b                   5.5980(1)
_cell_length_c                   24.4572(3)
_cell_measurement_reflns_used    2987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.89
_cell_measurement_theta_min      2.25
_cell_volume                     1603.46(4)
_computing_cell_refinement       'APEX2 Software Suite (Bruker,2005)'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite (Bruker,2005)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WINGX (Farrugia,1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare,1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'φ and 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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11591
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         0.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.9482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.09(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5555
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0568
_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)+(0.0937P)²+0.4568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                4047
_reflns_number_total             5555
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2715.cff
_cod_data_source_block           01
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     'P 2yb '
_cod_original_sg_symbol_H-M      P21
_cod_database_code               8102516
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 C 0.8675(4) 1.3335(10) 0.16353(17) 0.0700(12) Uani 1 1 d . . .
H1 H 0.8986 1.4615 0.1464 0.084 Uiso 1 1 calc R . .
C2 C 0.8210(4) 1.1426(9) 0.13720(17) 0.0643(11) Uani 1 1 d U . .
H2 H 0.8159 1.1202 0.0993 0.077 Uiso 1 1 calc R . .
C3 C 0.7773(3) 0.9651(7) 0.17656(14) 0.0435(7) Uani 1 1 d U . .
H3 H 0.7412 0.8214 0.1662 0.052 Uiso 1 1 calc R . .
C4 C 0.7982(4) 1.0457(10) 0.22792(16) 0.0668(11) Uani 1 1 d U . .
C5 C 0.7685(4) 0.8997(11) 0.27360(19) 0.0819(14) Uani 1 1 d DU . .
H5 H 0.7299 0.7572 0.2647 0.098 Uiso 1 1 calc R . .
C6 C 0.7912(4) 0.9519(11) 0.32433(18) 0.0807(14) Uani 1 1 d DU . .
H6 H 0.8248 1.1001 0.3324 0.097 Uiso 1 1 calc R . .
C7 C 0.7701(4) 0.8036(10) 0.37221(17) 0.0680(11) Uani 1 1 d U . .
C8 C 0.7002(4) 0.6004(10) 0.36859(17) 0.0671(11) Uani 1 1 d U . .
H8 H 0.6618 0.5578 0.3343 0.080 Uiso 1 1 calc R . .
C9 C 0.6857(3) 0.4581(9) 0.41460(16) 0.0627(11) Uani 1 1 d . . .
H9 H 0.6389 0.3239 0.4115 0.075 Uiso 1 1 calc R . .
C10 C 0.7453(3) 0.5292(8) 0.46510(14) 0.0494(9) Uani 1 1 d . . .
C11 C 0.8145(3) 0.7348(8) 0.46936(15) 0.0498(9) Uani 1 1 d . . .
C12 C 0.8267(3) 0.8707(9) 0.42300(17) 0.0619(11) Uani 1 1 d . . .
H12 H 0.8726 1.0061 0.4261 0.074 Uiso 1 1 calc R . .
C13 C 0.8629(3) 0.7568(7) 0.52641(15) 0.0503(9) Uani 1 1 d . . .
C14 C 0.9367(3) 0.9160(9) 0.55630(19) 0.0653(11) Uani 1 1 d . . .
H14 H 0.9684 1.0415 0.5386 0.078 Uiso 1 1 calc R . .
C15 C 0.9628(3) 0.8866(10) 0.61296(19) 0.0737(14) Uani 1 1 d . . .
H15 H 1.0101 0.9960 0.6334 0.088 Uiso 1 1 calc R . .
C16 C 0.9187(4) 0.6952(10) 0.63918(18) 0.0710(13) Uani 1 1 d . . .
H16 H 0.9372 0.6783 0.6771 0.085 Uiso 1 1 calc R . .
C17 C 0.8492(3) 0.5318(10) 0.61087(16) 0.0650(11) Uani 1 1 d . . .
H17 H 0.8212 0.4029 0.6290 0.078 Uiso 1 1 calc R . .
C18 C 0.8204(3) 0.5609(8) 0.55385(15) 0.0527(9) Uani 1 1 d . . .
C19 C 0.6769(3) 0.2304(8) 0.53176(18) 0.0601(11) Uani 1 1 d . . .
H19A H 0.7185 0.1408 0.5619 0.072 Uiso 1 1 calc R . .
H19B H 0.6597 0.1229 0.5007 0.072 Uiso 1 1 calc R . .
C20 C 0.5668(4) 0.3189(11) 0.5491(2) 0.0809(14) Uani 1 1 d . . .
H20A H 0.5832 0.4218 0.5805 0.121 Uiso 1 1 calc R . .
H20B H 0.5223 0.1854 0.5585 0.121 Uiso 1 1 calc R . .
H20C H 0.5247 0.4061 0.5192 0.121 Uiso 1 1 calc R . .
C21 C 0.9211(4) 0.6107(11) -0.0460(2) 0.0835(16) Uani 1 1 d . . .
H21 H 0.9867 0.5327 -0.0537 0.100 Uiso 1 1 calc R . .
C22 C 0.8740(4) 0.8019(12) -0.07454(19) 0.0816(15) Uani 1 1 d . . .
H22 H 0.9029 0.8681 -0.1047 0.098 Uiso 1 1 calc R . .
C23 C 0.7755(4) 0.8907(9) -0.05324(16) 0.0651(12) Uani 1 1 d . . .
H23 H 0.7344 1.0235 -0.0675 0.078 Uiso 1 1 calc R . .
C24 C 0.7481(3) 0.7618(8) -0.01015(15) 0.0559(10) Uani 1 1 d . . .
C25 C 0.6537(3) 0.7954(9) 0.02122(14) 0.0572(10) Uani 1 1 d . . .
H25 H 0.6087 0.9306 0.0135 0.069 Uiso 1 1 calc R . .
C26 C 0.6259(3) 0.6496(8) 0.06005(14) 0.0560(10) Uani 1 1 d . . .
H26 H 0.6668 0.5074 0.0642 0.067 Uiso 1 1 calc R . .
C27 C 0.5393(3) 0.6815(8) 0.09756(15) 0.0520(10) Uani 1 1 d . . .
C28 C 0.4613(3) 0.8705(8) 0.09231(15) 0.0584(11) Uani 1 1 d . . .
H28 H 0.4611 0.9749 0.0627 0.070 Uiso 1 1 calc R . .
C29 C 0.3850(3) 0.9080(8) 0.12919(16) 0.0617(11) Uani 1 1 d . . .
H29 H 0.3333 1.0340 0.1248 0.074 Uiso 1 1 calc R . .
C30 C 0.3877(3) 0.7504(8) 0.17343(15) 0.0519(9) Uani 1 1 d . . .
C31 C 0.4647(3) 0.5585(8) 0.17965(14) 0.0474(9) Uani 1 1 d . . .
C32 C 0.5398(3) 0.5229(8) 0.14110(14) 0.0508(9) Uani 1 1 d . . .
H32 H 0.5898 0.3939 0.1445 0.061 Uiso 1 1 calc R . .
C33 C 0.4481(3) 0.4404(7) 0.23069(14) 0.0483(9) Uani 1 1 d . . .
C34 C 0.4996(3) 0.2434(9) 0.25940(16) 0.0622(11) Uani 1 1 d . . .
H34 H 0.5559 0.1567 0.2450 0.075 Uiso 1 1 calc R . .
C35 C 0.4662(4) 0.1805(10) 0.30880(17) 0.0712(13) Uani 1 1 d . . .
H35 H 0.5010 0.0521 0.3285 0.085 Uiso 1 1 calc R . .
C36 C 0.3796(4) 0.3085(11) 0.32997(17) 0.0765(14) Uani 1 1 d . . .
H36 H 0.3580 0.2633 0.3637 0.092 Uiso 1 1 calc R . .
C37 C 0.3259(4) 0.4990(9) 0.30222(16) 0.0665(13) Uani 1 1 d . . .
H37 H 0.2682 0.5817 0.3165 0.080 Uiso 1 1 calc R . .
C38 C 0.3604(3) 0.5645(8) 0.25216(15) 0.0544(10) Uani 1 1 d . . .
C39 C 0.2323(4) 0.9137(9) 0.22438(19) 0.0713(13) Uani 1 1 d . . .
H39A H 0.2446 1.0637 0.2062 0.086 Uiso 1 1 calc R . .
H39B H 0.2327 0.9462 0.2634 0.086 Uiso 1 1 calc R . .
C40 C 0.1150(4) 0.8125(14) 0.2006(3) 0.1036(19) Uani 1 1 d . . .
H40A H 0.1134 0.7840 0.1618 0.155 Uiso 1 1 calc R . .
H40B H 0.0565 0.9253 0.2063 0.155 Uiso 1 1 calc R . .
H40C H 0.1019 0.6652 0.2189 0.155 Uiso 1 1 calc R . .
N1 N 0.7490(3) 0.4252(7) 0.51630(13) 0.0566(8) Uani 1 1 d . . .
N2 N 0.3242(3) 0.7528(6) 0.21746(13) 0.0550(8) Uani 1 1 d . . .
S1 S 0.86285(13) 1.3138(3) 0.23193(5) 0.0863(4) Uani 1 1 d . . .
S2 S 0.84528(11) 0.5321(3) 0.00521(5) 0.0813(4) 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 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'
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
C2 C1 S1 111.3(4) . . ?
C2 C1 H1 124.4 . . ?
S1 C1 H1 124.4 . . ?
C1 C2 C3 111.9(4) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
C4 C3 C2 109.9(4) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
C3 C4 C5 119.9(5) . . ?
C3 C4 S1 112.7(3) . . ?
C5 C4 S1 127.4(4) . . ?
C6 C5 C4 125.2(6) . . ?
C6 C5 H5 117.4 . . ?
C4 C5 H5 117.4 . . ?
C5 C6 C7 127.4(6) . . ?
C5 C6 H6 116.3 . . ?
C7 C6 H6 116.3 . . ?
C12 C7 C8 119.2(4) . . ?
C12 C7 C6 116.5(5) . . ?
C8 C7 C6 124.3(4) . . ?
C7 C8 C9 122.8(4) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 116.4(4) . . ?
C10 C9 H9 121.8 . . ?
C8 C9 H9 121.8 . . ?
N1 C10 C9 129.5(4) . . ?
N1 C10 C11 109.3(3) . . ?
C9 C10 C11 121.2(4) . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 C13 132.3(4) . . ?
C10 C11 C13 107.1(3) . . ?
C7 C12 C11 119.7(4) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C18 119.2(4) . . ?
C14 C13 C11 135.0(4) . . ?
C18 C13 C11 105.8(3) . . ?
C13 C14 C15 119.4(4) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 120.4(4) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C17 C16 C15 121.6(4) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 118.7(4) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N1 C18 C17 129.9(4) . . ?
N1 C18 C13 109.5(3) . . ?
C17 C18 C13 120.6(4) . . ?
N1 C19 C20 112.5(4) . . ?
N1 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N1 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
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 . . ?
C22 C21 S2 111.4(4) . . ?
C22 C21 H21 124.3 . . ?
S2 C21 H21 124.3 . . ?
C21 C22 C23 112.7(4) . . ?
C21 C22 H22 123.6 . . ?
C23 C22 H22 123.6 . . ?
C24 C23 C22 113.0(5) . . ?
C24 C23 H23 123.5 . . ?
C22 C23 H23 123.5 . . ?
C23 C24 C25 128.7(4) . . ?
C23 C24 S2 110.2(3) . . ?
C25 C24 S2 121.1(3) . . ?
C26 C25 C24 125.5(4) . . ?
C26 C25 H25 117.2 . . ?
C24 C25 H25 117.2 . . ?
C25 C26 C27 129.0(4) . . ?
C25 C26 H26 115.5 . . ?
C27 C26 H26 115.5 . . ?
C32 C27 C28 119.4(3) . . ?
C32 C27 C26 118.0(4) . . ?
C28 C27 C26 122.6(4) . . ?
C29 C28 C27 122.5(4) . . ?
C29 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
C28 C29 C30 117.6(4) . . ?
C28 C29 H29 121.2 . . ?
C30 C29 H29 121.2 . . ?
N2 C30 C29 129.5(4) . . ?
N2 C30 C31 109.4(3) . . ?
C29 C30 C31 121.1(3) . . ?
C32 C31 C30 119.9(4) . . ?
C32 C31 C33 133.6(4) . . ?
C30 C31 C33 106.4(3) . . ?
C27 C32 C31 119.4(4) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C38 119.6(4) . . ?
C34 C33 C31 133.7(3) . . ?
C38 C33 C31 106.7(3) . . ?
C35 C34 C33 119.2(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.3(5) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C37 C36 C35 121.7(4) . . ?
C37 C36 H36 119.1 . . ?
C35 C36 H36 119.1 . . ?
C36 C37 C38 118.1(4) . . ?
C36 C37 H37 121.0 . . ?
C38 C37 H37 121.0 . . ?
N2 C38 C37 129.6(4) . . ?
N2 C38 C33 109.3(3) . . ?
C37 C38 C33 121.0(4) . . ?
N2 C39 C40 112.4(4) . . ?
N2 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
N2 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 N1 C18 108.3(3) . . ?
C10 N1 C19 126.9(3) . . ?
C18 N1 C19 124.1(3) . . ?
C38 N2 C30 108.2(3) . . ?
C38 N2 C39 125.5(3) . . ?
C30 N2 C39 126.2(4) . . ?
C4 S1 C1 94.3(2) . . ?
C21 S2 C24 92.7(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
C1 C2 1.328(7) . ?
C1 S1 1.685(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.521(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.327(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.464(7) . ?
C4 S1 1.681(6) . ?
C5 C6 1.268(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.483(7) . ?
C6 H6 0.9300 . ?
C7 C12 1.382(6) . ?
C7 C8 1.401(7) . ?
C8 C9 1.408(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(5) . ?
C9 H9 0.9300 . ?
C10 N1 1.377(5) . ?
C10 C11 1.408(6) . ?
C11 C12 1.389(6) . ?
C11 C13 1.441(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.385(6) . ?
C13 C18 1.412(6) . ?
C14 C15 1.389(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.400(5) . ?
C17 H17 0.9300 . ?
C18 N1 1.389(5) . ?
C19 N1 1.464(5) . ?
C19 C20 1.504(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.356(8) . ?
C21 S2 1.692(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.426(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.448(5) . ?
C24 S2 1.731(5) . ?
C25 C26 1.326(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.473(5) . ?
C26 H26 0.9300 . ?
C27 C32 1.386(5) . ?
C27 C28 1.398(6) . ?
C28 C29 1.374(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(6) . ?
C29 H29 0.9300 . ?
C30 N2 1.392(5) . ?
C30 C31 1.403(5) . ?
C31 C32 1.392(5) . ?
C31 C33 1.449(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.402(6) . ?
C33 C38 1.406(5) . ?
C34 C35 1.366(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.403(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.390(5) . ?
C37 H37 0.9300 . ?
C38 N2 1.385(5) . ?
C39 N2 1.438(5) . ?
C39 C40 1.538(7) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 C3 0.3(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C2 C3 C4 C5 -177.1(4) . . . . ?
C2 C3 C4 S1 0.9(4) . . . . ?
C3 C4 C5 C6 175.2(5) . . . . ?
S1 C4 C5 C6 -2.5(7) . . . . ?
C4 C5 C6 C7 -175.5(4) . . . . ?
C5 C6 C7 C12 164.5(5) . . . . ?
C5 C6 C7 C8 -13.6(7) . . . . ?
C12 C7 C8 C9 -0.8(6) . . . . ?
C6 C7 C8 C9 177.4(4) . . . . ?
C7 C8 C9 C10 -0.1(6) . . . . ?
C8 C9 C10 N1 -179.1(4) . . . . ?
C8 C9 C10 C11 1.0(5) . . . . ?
N1 C10 C11 C12 179.0(4) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
N1 C10 C11 C13 0.0(4) . . . . ?
C9 C10 C11 C13 179.9(4) . . . . ?
C8 C7 C12 C11 0.7(6) . . . . ?
C6 C7 C12 C11 -177.5(4) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
C13 C11 C12 C7 178.9(4) . . . . ?
C12 C11 C13 C14 0.6(8) . . . . ?
C10 C11 C13 C14 179.5(4) . . . . ?
C12 C11 C13 C18 -178.6(4) . . . . ?
C10 C11 C13 C18 0.2(4) . . . . ?
C18 C13 C14 C15 -3.2(6) . . . . ?
C11 C13 C14 C15 177.6(4) . . . . ?
C13 C14 C15 C16 2.2(7) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 -0.9(7) . . . . ?
C16 C17 C18 N1 -177.7(4) . . . . ?
C16 C17 C18 C13 -0.1(6) . . . . ?
C14 C13 C18 N1 -179.8(3) . . . . ?
C11 C13 C18 N1 -0.4(4) . . . . ?
C14 C13 C18 C17 2.1(6) . . . . ?
C11 C13 C18 C17 -178.4(3) . . . . ?
S2 C21 C22 C23 1.6(6) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C22 C23 C24 C25 -178.9(4) . . . . ?
C22 C23 C24 S2 0.9(5) . . . . ?
C23 C24 C25 C26 173.7(4) . . . . ?
S2 C24 C25 C26 -6.1(6) . . . . ?
C24 C25 C26 C27 173.2(4) . . . . ?
C25 C26 C27 C32 -168.9(4) . . . . ?
C25 C26 C27 C28 8.0(7) . . . . ?
C32 C27 C28 C29 0.7(6) . . . . ?
C26 C27 C28 C29 -176.1(4) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C28 C29 C30 N2 177.0(4) . . . . ?
C28 C29 C30 C31 -0.8(6) . . . . ?
N2 C30 C31 C32 -178.5(3) . . . . ?
C29 C30 C31 C32 -0.2(6) . . . . ?
N2 C30 C31 C33 -0.9(4) . . . . ?
C29 C30 C31 C33 177.4(4) . . . . ?
C28 C27 C32 C31 -1.8(6) . . . . ?
C26 C27 C32 C31 175.2(4) . . . . ?
C30 C31 C32 C27 1.5(5) . . . . ?
C33 C31 C32 C27 -175.3(4) . . . . ?
C32 C31 C33 C34 -1.7(8) . . . . ?
C30 C31 C33 C34 -178.8(4) . . . . ?
C32 C31 C33 C38 178.1(4) . . . . ?
C30 C31 C33 C38 1.0(4) . . . . ?
C38 C33 C34 C35 -2.2(6) . . . . ?
C31 C33 C34 C35 177.7(4) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C34 C35 C36 C37 0.1(8) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C36 C37 C38 N2 -177.1(4) . . . . ?
C36 C37 C38 C33 -0.3(6) . . . . ?
C34 C33 C38 N2 179.1(3) . . . . ?
C31 C33 C38 N2 -0.8(4) . . . . ?
C34 C33 C38 C37 1.7(6) . . . . ?
C31 C33 C38 C37 -178.2(4) . . . . ?
C9 C10 N1 C18 179.8(4) . . . . ?
C11 C10 N1 C18 -0.3(4) . . . . ?
C9 C10 N1 C19 -9.8(7) . . . . ?
C11 C10 N1 C19 170.2(3) . . . . ?
C17 C18 N1 C10 178.2(4) . . . . ?
C13 C18 N1 C10 0.4(4) . . . . ?
C17 C18 N1 C19 7.5(7) . . . . ?
C13 C18 N1 C19 -170.4(3) . . . . ?
C20 C19 N1 C10 -87.1(5) . . . . ?
C20 C19 N1 C18 81.9(5) . . . . ?
C37 C38 N2 C30 177.3(4) . . . . ?
C33 C38 N2 C30 0.3(4) . . . . ?
C37 C38 N2 C39 -5.9(7) . . . . ?
C33 C38 N2 C39 177.0(4) . . . . ?
C29 C30 N2 C38 -177.7(4) . . . . ?
C31 C30 N2 C38 0.4(4) . . . . ?
C29 C30 N2 C39 5.6(7) . . . . ?
C31 C30 N2 C39 -176.3(4) . . . . ?
C40 C39 N2 C38 -83.8(5) . . . . ?
C40 C39 N2 C30 92.3(5) . . . . ?
C3 C4 S1 C1 -0.7(3) . . . . ?
C5 C4 S1 C1 177.2(4) . . . . ?
C2 C1 S1 C4 0.2(4) . . . . ?
C22 C21 S2 C24 -0.9(4) . . . . ?
C23 C24 S2 C21 0.0(4) . . . . ?
C25 C24 S2 C21 179.9(4) . . . . ?
