#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/10/2221019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2221019
loop_
_publ_author_name
'Imhof, Wolfgang'
_publ_section_title
;
 (2,6-Diisopropylphenyl)(2-thienylmethylene)amine
;
_journal_coeditor_code           BT2882
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o593
_journal_paper_doi               10.1107/S1600536809006291
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C17 H21 N S'
_chemical_formula_moiety         'C17 H21 N S'
_chemical_formula_sum            'C17 H21 N S'
_chemical_formula_weight         271.42
_chemical_name_systematic
;
(2,6-Diisopropylphenyl)(2-thienylmethylene)amine
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.651(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0877(9)
_cell_length_b                   14.275(3)
_cell_length_c                   11.4503(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      42.8
_cell_measurement_theta_min      36.5
_cell_volume                     1552.8(4)
_computing_cell_refinement       'SET4 (de Boer et al., 1984)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'MolEN (Enraf--Nonius, 1990)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2222
_diffrn_reflns_theta_full        22.95
_diffrn_reflns_theta_max         22.95
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_description       cube
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.187
_refine_ls_extinction_coef       0.022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2096
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0282
_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)+(0.0606P)²+0.2045P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                2055
_reflns_number_total             2096
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2882.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P21
_cod_database_code               2221019
_cod_database_fobs_code          2221019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.92670(8) 0.27773(6) 0.17143(7) 0.0403(2) Uani d . 1 . .
C C1 0.8043(4) 0.3644(2) 0.1137(3) 0.0455(8) Uani d . 1 . .
H H1 0.8191 0.4169 0.0716 0.055 Uiso calc R 1 . .
C C2 0.6842(4) 0.3472(2) 0.1367(3) 0.0441(8) Uani d . 1 . .
H H2 0.6065 0.3868 0.1122 0.053 Uiso calc R 1 . .
C C3 0.6886(3) 0.2627(2) 0.2017(3) 0.0373(7) Uani d . 1 . .
H H3 0.6143 0.2407 0.2250 0.045 Uiso calc R 1 . .
C C4 0.8135(3) 0.2166(2) 0.2268(2) 0.0304(7) Uani d . 1 . .
C C5 0.8510(3) 0.1257(2) 0.2850(2) 0.0290(6) Uani d . 1 . .
H H5 0.7887 0.0959 0.3170 0.035 Uiso calc R 1 . .
N N1 0.9657(2) 0.08570(16) 0.2936(2) 0.0307(6) Uani d . 1 . .
C C6 0.9982(3) -0.0052(2) 0.3474(3) 0.0303(6) Uani d . 1 . .
C C7 1.0936(3) -0.0118(2) 0.4707(3) 0.0332(7) Uani d . 1 . .
C C8 1.1362(3) -0.1004(2) 0.5183(3) 0.0402(7) Uani d . 1 . .
H H8 1.1975 -0.1061 0.5994 0.048 Uiso calc R 1 . .
C C9 1.0900(4) -0.1802(2) 0.4487(3) 0.0459(8) Uani d . 1 . .
H H9 1.1204 -0.2389 0.4822 0.055 Uiso calc R 1 . .
C C10 0.9987(4) -0.1719(2) 0.3292(3) 0.0481(9) Uani d . 1 . .
H H10 0.9695 -0.2259 0.2820 0.058 Uiso calc R 1 . .
C C11 0.9485(3) -0.0855(2) 0.2764(3) 0.0371(7) Uani d . 1 . .
C C12 1.1462(3) 0.0744(2) 0.5499(3) 0.0425(8) Uani d . 1 . .
H H12 1.1123 0.1299 0.4980 0.051 Uiso calc R 1 . .
C C13 1.3055(5) 0.0779(4) 0.6001(6) 0.0936(16) Uani d . 1 . .
H H13A 1.3415 0.0749 0.5326 0.112 Uiso calc R 1 . .
H H13B 1.3405 0.0258 0.6547 0.112 Uiso calc R 1 . .
H H13C 1.3353 0.1354 0.6449 0.112 Uiso calc R 1 . .
C C14 1.0880(6) 0.0770(3) 0.6541(5) 0.0860(15) Uani d . 1 . .
H H14A 1.1285 0.1288 0.7079 0.103 Uiso calc R 1 . .
H H14B 1.1105 0.0196 0.7002 0.103 Uiso calc R 1 . .
H H14C 0.9876 0.0844 0.6211 0.103 Uiso calc R 1 . .
C C15 0.8490(4) -0.0815(2) 0.1424(3) 0.0483(9) Uani d . 1 . .
H H15 0.8103 -0.0180 0.1261 0.058 Uiso calc R 1 . .
C C16 0.7261(4) -0.1501(3) 0.1206(4) 0.0586(10) Uani d . 1 . .
H H16A 0.6602 -0.1416 0.0384 0.070 Uiso calc R 1 . .
H H16B 0.6800 -0.1386 0.1802 0.070 Uiso calc R 1 . .
H H16C 0.7611 -0.2132 0.1296 0.070 Uiso calc R 1 . .
C C17 0.9284(4) -0.1013(3) 0.0537(3) 0.0595(10) Uani d . 1 . .
H H17A 0.8637 -0.1017 -0.0299 0.071 Uiso calc R 1 . .
H H17B 0.9739 -0.1611 0.0728 0.071 Uiso calc R 1 . .
H H17C 0.9979 -0.0534 0.0621 0.071 Uiso calc R 1 . .
S S2 1.45567(7) 0.01922(5) 0.12971(7) 0.0362(2) Uani d . 1 . .
C C18 1.3736(3) 0.1201(2) 0.0597(3) 0.0364(7) Uani d . 1 . .
H H18 1.4044 0.1563 0.0064 0.044 Uiso calc R 1 . .
C C19 1.2598(3) 0.1407(2) 0.0909(3) 0.0376(7) Uani d . 1 . .
H H19 1.2027 0.1927 0.0613 0.045 Uiso calc R 1 . .
C C20 1.2366(3) 0.0744(2) 0.1739(3) 0.0338(7) Uani d . 1 . .
H H20 1.1629 0.0785 0.2052 0.041 Uiso calc R 1 . .
C C21 1.3337(3) 0.0036(2) 0.2034(2) 0.0299(6) Uani d . 1 . .
C C22 1.3372(3) -0.0769(2) 0.2809(3) 0.0306(7) Uani d . 1 . .
H H22 1.2697 -0.0816 0.3194 0.037 Uiso calc R 1 . .
N N2 1.4285(3) -0.14133(17) 0.2987(2) 0.0330(6) Uani d . 1 . .
C C23 1.4182(3) -0.2197(2) 0.3739(2) 0.0284(6) Uani d . 1 . .
C C24 1.3357(3) -0.2969(2) 0.3184(3) 0.0298(6) Uani d . 1 . .
C C25 1.3289(3) -0.3717(2) 0.3932(3) 0.0336(7) Uani d . 1 . .
H H25 1.2725 -0.4229 0.3582 0.040 Uiso calc R 1 . .
C C26 1.4047(3) -0.3717(2) 0.5197(3) 0.0346(7) Uani d . 1 . .
H H26 1.3980 -0.4222 0.5688 0.041 Uiso calc R 1 . .
C C27 1.4899(3) -0.2964(2) 0.5719(3) 0.0351(7) Uani d . 1 . .
H H27 1.5428 -0.2977 0.6559 0.042 Uiso calc R 1 . .
C C28 1.4983(3) -0.2185(2) 0.5012(3) 0.0318(6) Uani d . 1 . .
C C29 1.2653(3) -0.3020(2) 0.1779(3) 0.0349(7) Uani d . 1 . .
H H29 1.2322 -0.2389 0.1487 0.042 Uiso calc R 1 . .
C C30 1.3730(4) -0.3295(3) 0.1190(3) 0.0516(9) Uani d . 1 . .
H H30A 1.4096 -0.3905 0.1478 0.062 Uiso calc R 1 . .
H H30B 1.4484 -0.2847 0.1413 0.062 Uiso calc R 1 . .
H H30C 1.3294 -0.3306 0.0304 0.062 Uiso calc R 1 . .
C C31 1.1389(3) -0.3669(3) 0.1358(3) 0.0480(8) Uani d . 1 . .
H H31A 1.0931 -0.3608 0.0479 0.058 Uiso calc R 1 . .
H H31B 1.0741 -0.3506 0.1777 0.058 Uiso calc R 1 . .
H H31C 1.1694 -0.4305 0.1553 0.058 Uiso calc R 1 . .
C C32 1.5953(3) -0.1370(2) 0.5574(3) 0.0417(8) Uani d . 1 . .
H H32 1.5458 -0.0794 0.5207 0.050 Uiso calc R 1 . .
C C33 1.6322(5) -0.1290(3) 0.6970(3) 0.0681(12) Uani d . 1 . .
H H33A 1.6913 -0.0753 0.7265 0.082 Uiso calc R 1 . .
H H33B 1.6812 -0.1844 0.7360 0.082 Uiso calc R 1 . .
H H33C 1.5475 -0.1222 0.7168 0.082 Uiso calc R 1 . .
C C34 1.7288(4) -0.1426(3) 0.5227(4) 0.0704(12) Uani d . 1 . .
H H34A 1.7039 -0.1416 0.4340 0.084 Uiso calc R 1 . .
H H34B 1.7781 -0.1997 0.5546 0.084 Uiso calc R 1 . .
H H34C 1.7884 -0.0901 0.5576 0.084 Uiso calc R 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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 S1 C4 . . 91.53(16) ?
C2 C1 S1 . . 111.8(3) ?
C2 C1 H1 . . 124.1 ?
S1 C1 H1 . . 124.1 ?
C1 C2 C3 . . 112.9(3) ?
C1 C2 H2 . . 123.6 ?
C3 C2 H2 . . 123.6 ?
C4 C3 C2 . . 112.8(3) ?
C4 C3 H3 . . 123.6 ?
C2 C3 H3 . . 123.6 ?
C3 C4 C5 . . 127.5(3) ?
C3 C4 S1 . . 111.0(2) ?
C5 C4 S1 . . 121.4(2) ?
N1 C5 C4 . . 122.0(3) ?
N1 C5 H5 . . 119.0 ?
C4 C5 H5 . . 119.0 ?
C5 N1 C6 . . 121.0(3) ?
C11 C6 C7 . . 121.0(3) ?
C11 C6 N1 . . 120.6(2) ?
C7 C6 N1 . . 118.1(2) ?
C8 C7 C6 . . 117.9(3) ?
C8 C7 C12 . . 120.4(2) ?
C6 C7 C12 . . 121.7(3) ?
C9 C8 C7 . . 121.8(3) ?
C9 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
C10 C9 C8 . . 119.2(3) ?
C10 C9 H9 . . 120.4 ?
C8 C9 H9 . . 120.4 ?
C9 C10 C11 . . 122.2(3) ?
C9 C10 H10 . . 118.9 ?
C11 C10 H10 . . 118.9 ?
C10 C11 C6 . . 117.9(3) ?
C10 C11 C15 . . 119.4(3) ?
C6 C11 C15 . . 122.7(3) ?
C14 C12 C7 . . 110.2(3) ?
C14 C12 C13 . . 110.3(4) ?
C7 C12 C13 . . 111.6(3) ?
C14 C12 H12 . . 108.2 ?
C7 C12 H12 . . 108.2 ?
C13 C12 H12 . . 108.2 ?
C12 C13 H13A . . 109.5 ?
C12 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C12 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C12 C14 H14A . . 109.5 ?
C12 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C12 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C17 C15 C11 . . 110.4(3) ?
C17 C15 C16 . . 110.7(3) ?
C11 C15 C16 . . 111.2(3) ?
C17 C15 H15 . . 108.1 ?
C11 C15 H15 . . 108.1 ?
C16 C15 H15 . . 108.1 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C18 S2 C21 . . 91.46(14) ?
C19 C18 S2 . . 112.3(2) ?
C19 C18 H18 . . 123.8 ?
S2 C18 H18 . . 123.8 ?
C18 C19 C20 . . 112.3(3) ?
C18 C19 H19 . . 123.8 ?
C20 C19 H19 . . 123.8 ?
C21 C20 C19 . . 113.2(3) ?
C21 C20 H20 . . 123.4 ?
C19 C20 H20 . . 123.4 ?
C20 C21 C22 . . 127.3(3) ?
C20 C21 S2 . . 110.7(2) ?
C22 C21 S2 . . 121.9(2) ?
N2 C22 C21 . . 122.8(3) ?
N2 C22 H22 . . 118.6 ?
C21 C22 H22 . . 118.6 ?
C22 N2 C23 . . 117.8(2) ?
C24 C23 C28 . . 121.8(3) ?
C24 C23 N2 . . 119.5(2) ?
C28 C23 N2 . . 118.6(3) ?
C25 C24 C23 . . 118.1(3) ?
C25 C24 C29 . . 120.8(3) ?
C23 C24 C29 . . 120.8(3) ?
C24 C25 C26 . . 121.3(3) ?
C24 C25 H25 . . 119.3 ?
C26 C25 H25 . . 119.3 ?
C27 C26 C25 . . 119.6(3) ?
C27 C26 H26 . . 120.2 ?
C25 C26 H26 . . 120.2 ?
C26 C27 C28 . . 121.3(3) ?
C26 C27 H27 . . 119.3 ?
C28 C27 H27 . . 119.3 ?
C27 C28 C23 . . 117.7(3) ?
C27 C28 C32 . . 121.5(3) ?
C23 C28 C32 . . 120.8(3) ?
C30 C29 C31 . . 110.7(3) ?
C30 C29 C24 . . 109.5(2) ?
C31 C29 C24 . . 114.1(3) ?
C30 C29 H29 . . 107.4 ?
C31 C29 H29 . . 107.4 ?
C24 C29 H29 . . 107.4 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C29 C31 H31A . . 109.5 ?
C29 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C29 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C28 C32 C33 . . 113.5(3) ?
C28 C32 C34 . . 110.4(3) ?
C33 C32 C34 . . 110.6(3) ?
C28 C32 H32 . . 107.4 ?
C33 C32 H32 . . 107.4 ?
C34 C32 H32 . . 107.4 ?
C32 C33 H33A . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C32 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C32 C34 H34A . . 109.5 ?
C32 C34 H34B . . 109.5 ?
H34A C34 H34B . . 109.5 ?
C32 C34 H34C . . 109.5 ?
H34A C34 H34C . . 109.5 ?
H34B C34 H34C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 . 1.715(3) ?
S1 C4 . 1.719(3) ?
C1 C2 . 1.345(5) ?
C1 H1 . 0.9300 ?
C2 C3 . 1.411(5) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.364(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.449(4) ?
C5 N1 . 1.264(3) ?
C5 H5 . 0.9300 ?
N1 C6 . 1.427(4) ?
C6 C11 . 1.398(4) ?
C6 C7 . 1.419(4) ?
C7 C8 . 1.387(5) ?
C7 C12 . 1.515(4) ?
C8 C9 . 1.379(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.374(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.392(5) ?
C10 H10 . 0.9300 ?
C11 C15 . 1.527(4) ?
C12 C14 . 1.498(6) ?
C12 C13 . 1.514(5) ?
C12 H12 . 0.9800 ?
C13 H13A . 0.9600 ?
C13 H13B . 0.9600 ?
C13 H13C . 0.9600 ?
C14 H14A . 0.9600 ?
C14 H14B . 0.9600 ?
C14 H14C . 0.9600 ?
C15 C17 . 1.517(5) ?
C15 C16 . 1.533(5) ?
C15 H15 . 0.9800 ?
C16 H16A . 0.9600 ?
C16 H16B . 0.9600 ?
C16 H16C . 0.9600 ?
C17 H17A . 0.9600 ?
C17 H17B . 0.9600 ?
C17 H17C . 0.9600 ?
S2 C18 . 1.719(3) ?
S2 C21 . 1.724(3) ?
C18 C19 . 1.345(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.415(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.368(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.445(4) ?
C22 N2 . 1.269(4) ?
C22 H22 . 0.9300 ?
N2 C23 . 1.437(4) ?
C23 C24 . 1.398(4) ?
C23 C28 . 1.409(4) ?
C24 C25 . 1.385(4) ?
C24 C29 . 1.526(4) ?
C25 C26 . 1.393(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.381(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.395(5) ?
C27 H27 . 0.9300 ?
C28 C32 . 1.517(4) ?
C29 C30 . 1.511(5) ?
C29 C31 . 1.518(5) ?
C29 H29 . 0.9800 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
C31 H31A . 0.9600 ?
C31 H31B . 0.9600 ?
C31 H31C . 0.9600 ?
C32 C33 . 1.519(5) ?
C32 C34 . 1.530(5) ?
C32 H32 . 0.9800 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
C34 H34A . 0.9600 ?
C34 H34B . 0.9600 ?
C34 H34C . 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C20 H20 N1 1_555 0.93 2.519 3.449(8) 178.4
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 S1 C1 C2 . . . . 0.4(3) ?
S1 C1 C2 C3 . . . . -0.2(4) ?
C1 C2 C3 C4 . . . . -0.2(4) ?
C2 C3 C4 C5 . . . . -176.0(3) ?
C2 C3 C4 S1 . . . . 0.5(3) ?
C1 S1 C4 C3 . . . . -0.5(2) ?
C1 S1 C4 C5 . . . . 176.2(2) ?
C3 C4 C5 N1 . . . . 173.4(3) ?
S1 C4 C5 N1 . . . . -2.8(4) ?
C4 C5 N1 C6 . . . . -177.8(2) ?
C5 N1 C6 C11 . . . . 84.0(3) ?
C5 N1 C6 C7 . . . . -102.3(3) ?
C11 C6 C7 C8 . . . . 0.1(4) ?
N1 C6 C7 C8 . . . . -173.5(3) ?
C11 C6 C7 C12 . . . . -178.7(3) ?
N1 C6 C7 C12 . . . . 7.6(4) ?
C6 C7 C8 C9 . . . . 1.0(5) ?
C12 C7 C8 C9 . . . . 179.9(3) ?
C7 C8 C9 C10 . . . . -0.5(5) ?
C8 C9 C10 C11 . . . . -1.4(6) ?
C9 C10 C11 C6 . . . . 2.5(5) ?
C9 C10 C11 C15 . . . . 179.1(3) ?
C7 C6 C11 C10 . . . . -1.8(4) ?
N1 C6 C11 C10 . . . . 171.7(3) ?
C7 C6 C11 C15 . . . . -178.3(3) ?
N1 C6 C11 C15 . . . . -4.8(5) ?
C8 C7 C12 C14 . . . . -67.3(4) ?
C6 C7 C12 C14 . . . . 111.6(4) ?
C8 C7 C12 C13 . . . . 55.6(5) ?
C6 C7 C12 C13 . . . . -125.6(4) ?
C10 C11 C15 C17 . . . . -72.7(4) ?
C6 C11 C15 C17 . . . . 103.7(4) ?
C10 C11 C15 C16 . . . . 50.5(4) ?
C6 C11 C15 C16 . . . . -133.1(3) ?
C21 S2 C18 C19 . . . . 0.1(2) ?
S2 C18 C19 C20 . . . . 0.3(3) ?
C18 C19 C20 C21 . . . . -0.5(4) ?
C19 C20 C21 C22 . . . . -177.2(3) ?
C19 C20 C21 S2 . . . . 0.6(3) ?
C18 S2 C21 C20 . . . . -0.4(2) ?
C18 S2 C21 C22 . . . . 177.6(2) ?
C20 C21 C22 N2 . . . . 176.8(3) ?
S2 C21 C22 N2 . . . . -0.8(4) ?
C21 C22 N2 C23 . . . . -177.7(2) ?
C22 N2 C23 C24 . . . . 88.5(3) ?
C22 N2 C23 C28 . . . . -94.9(3) ?
C28 C23 C24 C25 . . . . 3.0(4) ?
N2 C23 C24 C25 . . . . 179.5(2) ?
C28 C23 C24 C29 . . . . -172.0(3) ?
N2 C23 C24 C29 . . . . 4.5(4) ?
C23 C24 C25 C26 . . . . -1.7(4) ?
C29 C24 C25 C26 . . . . 173.2(3) ?
C24 C25 C26 C27 . . . . -0.8(4) ?
C25 C26 C27 C28 . . . . 2.2(4) ?
C26 C27 C28 C23 . . . . -0.9(4) ?
C26 C27 C28 C32 . . . . -178.1(3) ?
C24 C23 C28 C27 . . . . -1.7(4) ?
N2 C23 C28 C27 . . . . -178.2(3) ?
C24 C23 C28 C32 . . . . 175.5(3) ?
N2 C23 C28 C32 . . . . -1.0(4) ?
C25 C24 C29 C30 . . . . -97.0(3) ?
C23 C24 C29 C30 . . . . 77.8(4) ?
C25 C24 C29 C31 . . . . 27.7(4) ?
C23 C24 C29 C31 . . . . -157.5(3) ?
C27 C28 C32 C33 . . . . -23.4(5) ?
C23 C28 C32 C33 . . . . 159.5(3) ?
C27 C28 C32 C34 . . . . 101.4(4) ?
C23 C28 C32 C34 . . . . -75.7(4) ?
