#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/50/2205025.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_2205025
loop_
_publ_author_name
'Zhang, Xiu-Ling'
'Liang, Zu-Pei'
_publ_section_title
(8E)-8-Benzylidene-3,4,5,6,7,8-hexahydro-4-phenylquinazoline-2(1H)-thione
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o217
_journal_page_last               o219
_journal_paper_doi               10.1107/S1600536804033859
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C21 H20 N2 S'
_chemical_formula_sum            'C21 H20 N2 S'
_chemical_formula_weight         332.45
_chemical_melting_point          .469E-305
_chemical_name_systematic
;
(8E)-8-benzylidene-3,4,5,6,7,8-hexahydro-4-phenylquinazoline-2(1H)-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                113.440(5)
_cell_angle_beta                 100.681(6)
_cell_angle_gamma                104.926(6)
_cell_formula_units_Z            4
_cell_length_a                   10.472(3)
_cell_length_b                   13.526(4)
_cell_length_c                   14.963(5)
_cell_measurement_reflns_used    771
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      3.23
_cell_volume                     1777.1(10)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area-detector'
_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  0.0222
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10378
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7205
_refine_ls_number_restraints     65
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0508P)²+0.1289P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                3846
_reflns_number_total             7205
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ci6498.cif
_cod_data_source_block           I
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_cell_volume        1777.2(10)
_cod_database_code               2205025
_cod_database_fobs_code          2205025
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
S1 -0.04098(7) 0.32197(6) 0.43267(6) 0.0535(2) Uani d . 1 . . S
N1 0.1856(2) 0.48362(19) 0.45416(18) 0.0482(6) Uani d . 1 . . N
H1 0.152(3) 0.528(2) 0.4929(19) 0.054(9) Uiso d . 1 . . H
N2 0.1283(2) 0.3042(2) 0.32088(18) 0.0485(6) Uani d . 1 . . N
H2 0.074(3) 0.234(2) 0.286(2) 0.055(9) Uiso d . 1 . . H
C1 0.0983(3) 0.3720(2) 0.3989(2) 0.0430(6) Uani d . 1 . . C
C2 0.2255(3) 0.3461(2) 0.2734(2) 0.0471(7) Uani d . 1 A . C
H2A 0.2752 0.2928 0.2534 0.057 Uiso calc R 1 . . H
C3 0.3325(3) 0.4641(2) 0.3508(2) 0.0468(7) Uani d D 1 . . C
C4 0.3084(2) 0.5284(2) 0.4356(2) 0.0441(6) Uani d D 1 A . C
C5 0.4112(3) 0.6440(2) 0.5147(2) 0.0491(7) Uani d D 1 . . C
C6 0.5394(8) 0.6854(7) 0.4855(5) 0.063(3) Uani d PDU 0.594(12) A 1 C
H6A 0.5680 0.7686 0.5114 0.075 Uiso calc PR 0.594(12) A 1 H
H6B 0.6151 0.6711 0.5201 0.075 Uiso calc PR 0.594(12) A 1 H
C7 0.5192(9) 0.6295(5) 0.3714(6) 0.067(2) Uani d PDU 0.594(12) A 1 C
H7A 0.4560 0.6548 0.3376 0.080 Uiso calc PR 0.594(12) A 1 H
H7B 0.6083 0.6545 0.3610 0.080 Uiso calc PR 0.594(12) A 1 H
C8 0.4607(12) 0.4990(8) 0.3235(11) 0.074(5) Uani d PDU 0.594(12) A 1 C
H8A 0.4379 0.4651 0.2493 0.088 Uiso calc PR 0.594(12) A 1 H
H8B 0.5292 0.4720 0.3493 0.088 Uiso calc PR 0.594(12) A 1 H
C6' 0.4971(13) 0.7039(8) 0.4684(10) 0.077(5) Uani d PDU 0.406(12) A 2 C
H6'A 0.5662 0.7781 0.5215 0.092 Uiso calc PR 0.406(12) A 2 H
H6'B 0.4383 0.7164 0.4190 0.092 Uiso calc PR 0.406(12) A 2 H
C7' 0.5674(9) 0.6231(8) 0.4159(11) 0.073(3) Uani d PDU 0.406(12) A 2 C
H7'A 0.6177 0.6053 0.4651 0.087 Uiso calc PR 0.406(12) A 2 H
H7'B 0.6345 0.6615 0.3922 0.087 Uiso calc PR 0.406(12) A 2 H
C8' 0.4613(13) 0.5112(12) 0.3249(11) 0.042(5) Uani d PDU 0.406(12) A 2 C
H8'A 0.5043 0.4538 0.3048 0.050 Uiso calc PR 0.406(12) A 2 H
H8'B 0.4332 0.5252 0.2669 0.050 Uiso calc PR 0.406(12) A 2 H
C9 0.1480(3) 0.3453(2) 0.1762(2) 0.0474(7) Uani d . 1 . . C
C10 0.1313(3) 0.2605(3) 0.0802(2) 0.0689(9) Uani d . 1 A . C
H10 0.1674 0.2030 0.0745 0.083 Uiso calc R 1 . . H
C11 0.0613(4) 0.2605(3) -0.0078(3) 0.0881(11) Uani d . 1 . . C
H11 0.0505 0.2031 -0.0723 0.106 Uiso calc R 1 A . H
C12 0.0081(3) 0.3441(4) -0.0001(3) 0.0846(11) Uani d . 1 A . C
H12 -0.0368 0.3449 -0.0594 0.101 Uiso calc R 1 . . H
C13 0.0204(3) 0.4269(3) 0.0943(3) 0.0795(10) Uani d . 1 . . C
H13 -0.0189 0.4824 0.0993 0.095 Uiso calc R 1 A . H
C14 0.0911(3) 0.4279(3) 0.1821(2) 0.0656(8) Uani d . 1 A . C
H14 0.1005 0.4851 0.2462 0.079 Uiso calc R 1 . . H
C15 0.4014(3) 0.6943(2) 0.6081(2) 0.0486(7) Uani d . 1 A . C
H15 0.3229 0.6526 0.6165 0.058 Uiso calc R 1 . . H
C16 0.4910(3) 0.8038(2) 0.7010(2) 0.0474(7) Uani d . 1 . . C
C17 0.4303(3) 0.8478(3) 0.7760(2) 0.0595(8) Uani d . 1 A . C
H17 0.3367 0.8087 0.7640 0.071 Uiso calc R 1 . . H
C18 0.5053(4) 0.9475(3) 0.8672(2) 0.0791(10) Uani d . 1 . . C
H18 0.4617 0.9764 0.9150 0.095 Uiso calc R 1 A . H
C19 0.6456(4) 1.0046(3) 0.8876(3) 0.0824(11) Uani d . 1 A . C
H19 0.6978 1.0706 0.9500 0.099 Uiso calc R 1 . . H
C20 0.7062(3) 0.9629(3) 0.8153(3) 0.0758(10) Uani d . 1 . . C
H20 0.8002 1.0018 0.8283 0.091 Uiso calc R 1 A . H
C21 0.6310(3) 0.8643(2) 0.7232(2) 0.0623(8) Uani d . 1 A . C
H21 0.6751 0.8377 0.6750 0.075 Uiso calc R 1 . . H
S2 0.91078(8) 1.03371(6) 0.14923(6) 0.0650(3) Uani d . 1 . . S
N3 0.6895(2) 0.8746(2) 0.1350(2) 0.0578(7) Uani d . 1 . . N
H3 0.697(3) 0.839(2) 0.078(2) 0.060(10) Uiso d . 1 . . H
N4 0.7905(2) 1.0357(2) 0.29031(18) 0.0481(6) Uani d . 1 . . N
H4 0.845(3) 1.101(2) 0.3257(19) 0.050(8) Uiso d . 1 . . H
C22 0.7919(3) 0.9798(2) 0.1956(2) 0.0463(6) Uani d . 1 . . C
C23 0.6871(3) 1.0001(2) 0.33676(19) 0.0447(6) Uani d . 1 . . C
H23 0.6441 1.0585 0.3566 0.054 Uiso calc R 1 . . H
C24 0.5733(2) 0.8864(2) 0.2579(2) 0.0445(6) Uani d . 1 . . C
C25 0.5779(3) 0.8286(2) 0.1634(2) 0.0452(6) Uani d . 1 . . C
C26 0.4669(3) 0.7179(2) 0.0838(2) 0.0474(7) Uani d . 1 . . C
C27 0.3706(3) 0.6606(2) 0.1268(2) 0.0606(8) Uani d . 1 . . C
H27A 0.4170 0.6250 0.1601 0.073 Uiso calc R 1 . . H
H27B 0.2876 0.6002 0.0711 0.073 Uiso calc R 1 . . H
C28 0.3292(3) 0.7483(2) 0.2035(2) 0.0637(8) Uani d . 1 . . C
H28A 0.2680 0.7096 0.2306 0.076 Uiso calc R 1 . . H
H28B 0.2770 0.7795 0.1683 0.076 Uiso calc R 1 . . H
C29 0.4533(3) 0.8476(2) 0.2924(2) 0.0591(8) Uani d . 1 . . C
H29A 0.4251 0.9123 0.3255 0.071 Uiso calc R 1 . . H
H29B 0.4832 0.8231 0.3429 0.071 Uiso calc R 1 . . H
C30 0.7567(2) 0.9974(2) 0.43388(19) 0.0413(6) Uani d . 1 . . C
C31 0.7989(3) 0.9073(2) 0.4284(2) 0.0515(7) Uani d . 1 . . C
H31 0.7848 0.8477 0.3642 0.062 Uiso calc R 1 . . H
C32 0.8610(3) 0.9036(3) 0.5154(3) 0.0632(8) Uani d . 1 . . C
H32 0.8895 0.8423 0.5099 0.076 Uiso calc R 1 . . H
C33 0.8810(3) 0.9897(4) 0.6098(3) 0.0743(10) Uani d . 1 . . C
H33 0.9222 0.9868 0.6689 0.089 Uiso calc R 1 . . H
C34 0.8407(3) 1.0798(3) 0.6179(2) 0.0775(10) Uani d . 1 . . C
H34 0.8550 1.1386 0.6826 0.093 Uiso calc R 1 . . H
C35 0.7778(3) 1.0849(3) 0.5294(2) 0.0627(8) Uani d . 1 . . C
H35 0.7506 1.1468 0.5352 0.075 Uiso calc R 1 . . H
C36 0.4517(3) 0.6779(2) -0.0162(2) 0.0562(7) Uani d . 1 . . C
H36 0.5160 0.7238 -0.0325 0.067 Uiso calc R 1 . . H
C37 0.3467(3) 0.5706(2) -0.1042(2) 0.0513(7) Uani d . 1 . . C
C38 0.3088(3) 0.4638(2) -0.1051(2) 0.0638(8) Uani d . 1 . . C
H38 0.3511 0.4576 -0.0482 0.077 Uiso calc R 1 . . H
C39 0.2090(3) 0.3671(3) -0.1898(3) 0.0721(9) Uani d . 1 . . C
H39 0.1843 0.2963 -0.1891 0.086 Uiso calc R 1 . . H
C40 0.1456(3) 0.3733(3) -0.2746(2) 0.0714(9) Uani d . 1 . . C
H40 0.0779 0.3075 -0.3312 0.086 Uiso calc R 1 . . H
C41 0.1829(3) 0.4776(3) -0.2756(2) 0.0732(9) Uani d . 1 . . C
H41 0.1403 0.4829 -0.3329 0.088 Uiso calc R 1 . . H
C42 0.2831(3) 0.5743(3) -0.1917(2) 0.0655(8) Uani d . 1 . . C
H42 0.3089 0.6442 -0.1939 0.079 Uiso calc R 1 . . H
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_publ_flag
C1 N1 C4 123.3(2) y
C1 N1 H1 114.0(18) ?
C4 N1 H1 121.6(18) ?
C1 N2 C2 124.3(2) y
C1 N2 H2 117.8(18) ?
C2 N2 H2 115.9(18) ?
N2 C1 N1 117.4(2) y
N2 C1 S1 122.23(19) ?
N1 C1 S1 120.4(2) ?
N2 C2 C3 110.0(2) y
N2 C2 C9 111.4(2) ?
C3 C2 C9 112.3(2) ?
N2 C2 H2A 107.6 ?
C3 C2 H2A 107.6 ?
C9 C2 H2A 107.6 ?
C4 C3 C8 125.2(5) ?
C4 C3 C2 120.2(2) y
C8 C3 C2 114.6(4) ?
C4 C3 C8' 121.4(5) ?
C2 C3 C8' 118.1(5) ?
C3 C4 N1 119.6(2) y
C3 C4 C5 122.2(2) ?
N1 C4 C5 118.1(2) ?
C15 C5 C4 121.1(2) ?
C15 C5 C6' 125.5(5) ?
C4 C5 C6' 111.7(5) ?
C15 C5 C6 124.1(3) ?
C4 C5 C6 113.7(3) ?
C7 C6 C5 115.3(5) ?
C7 C6 H6A 108.4 ?
C5 C6 H6A 108.4 ?
C7 C6 H6B 108.4 ?
C5 C6 H6B 108.4 ?
H6A C6 H6B 107.5 ?
C8 C7 C6 111.5(9) ?
C8 C7 H7A 109.3 ?
C6 C7 H7A 109.3 ?
C8 C7 H7B 109.3 ?
C6 C7 H7B 109.3 ?
H7A C7 H7B 108.0 ?
C3 C8 C7 108.1(6) ?
C3 C8 H8A 110.1 ?
C7 C8 H8A 110.1 ?
C3 C8 H8B 110.1 ?
C7 C8 H8B 110.1 ?
H8A C8 H8B 108.4 ?
C5 C6' C7' 105.3(8) ?
C5 C6' H6'A 110.7 ?
C7' C6' H6'A 110.7 ?
C5 C6' H6'B 110.7 ?
C7' C6' H6'B 110.7 ?
H6'A C6' H6'B 108.8 ?
C6' C7' C8' 111.4(11) ?
C6' C7' H7'A 109.4 ?
C8' C7' H7'A 109.4 ?
C6' C7' H7'B 109.4 ?
C8' C7' H7'B 109.4 ?
H7'A C7' H7'B 108.0 ?
C7' C8' C3 111.6(7) ?
C7' C8' H8'A 109.3 ?
C3 C8' H8'A 109.3 ?
C7' C8' H8'B 109.3 ?
C3 C8' H8'B 109.3 ?
H8'A C8' H8'B 108.0 ?
C14 C9 C10 118.5(3) ?
C14 C9 C2 120.9(2) ?
C10 C9 C2 120.7(3) ?
C9 C10 C11 120.4(3) ?
C9 C10 H10 119.8 ?
C11 C10 H10 119.8 ?
C12 C11 C10 120.1(3) ?
C12 C11 H11 120.0 ?
C10 C11 H11 120.0 ?
C11 C12 C13 120.4(3) ?
C11 C12 H12 119.8 ?
C13 C12 H12 119.8 ?
C12 C13 C14 119.7(3) ?
C12 C13 H13 120.1 ?
C14 C13 H13 120.1 ?
C13 C14 C9 121.0(3) ?
C13 C14 H14 119.5 ?
C9 C14 H14 119.5 ?
C5 C15 C16 132.2(3) ?
C5 C15 H15 113.9 ?
C16 C15 H15 113.9 ?
C21 C16 C17 116.9(3) ?
C21 C16 C15 126.4(3) ?
C17 C16 C15 116.7(2) ?
C18 C17 C16 121.7(3) ?
C18 C17 H17 119.2 ?
C16 C17 H17 119.2 ?
C17 C18 C19 119.9(3) ?
C17 C18 H18 120.1 ?
C19 C18 H18 120.1 ?
C20 C19 C18 119.1(3) ?
C20 C19 H19 120.4 ?
C18 C19 H19 120.4 ?
C19 C20 C21 121.2(3) ?
C19 C20 H20 119.4 ?
C21 C20 H20 119.4 ?
C20 C21 C16 121.1(3) ?
C20 C21 H21 119.4 ?
C16 C21 H21 119.4 ?
C22 N3 C25 124.0(2) y
C22 N3 H3 114(2) ?
C25 N3 H3 122(2) ?
C22 N4 C23 128.0(2) y
C22 N4 H4 117.8(19) ?
C23 N4 H4 113.6(18) ?
N4 C22 N3 116.3(2) y
N4 C22 S2 123.5(2) ?
N3 C22 S2 120.2(2) ?
N4 C23 C24 109.8(2) y
N4 C23 C30 111.1(2) ?
C24 C23 C30 113.1(2) ?
N4 C23 H23 107.5 ?
C24 C23 H23 107.5 ?
C30 C23 H23 107.5 ?
C25 C24 C29 123.3(2) ?
C25 C24 C23 121.8(2) y
C29 C24 C23 114.8(2) ?
C24 C25 N3 119.8(2) y
C24 C25 C26 123.1(2) ?
N3 C25 C26 117.0(2) ?
C36 C26 C25 122.2(2) ?
C36 C26 C27 124.5(2) ?
C25 C26 C27 113.3(2) ?
C26 C27 C28 110.4(2) ?
C26 C27 H27A 109.6 ?
C28 C27 H27A 109.6 ?
C26 C27 H27B 109.6 ?
C28 C27 H27B 109.6 ?
H27A C27 H27B 108.1 ?
C27 C28 C29 113.1(2) ?
C27 C28 H28A 109.0 ?
C29 C28 H28A 109.0 ?
C27 C28 H28B 109.0 ?
C29 C28 H28B 109.0 ?
H28A C28 H28B 107.8 ?
C24 C29 C28 112.1(2) ?
C24 C29 H29A 109.2 ?
C28 C29 H29A 109.2 ?
C24 C29 H29B 109.2 ?
C28 C29 H29B 109.2 ?
H29A C29 H29B 107.9 ?
C35 C30 C31 118.6(3) ?
C35 C30 C23 120.4(2) ?
C31 C30 C23 120.9(2) ?
C32 C31 C30 121.5(3) ?
C32 C31 H31 119.3 ?
C30 C31 H31 119.3 ?
C33 C32 C31 119.9(3) ?
C33 C32 H32 120.1 ?
C31 C32 H32 120.1 ?
C34 C33 C32 120.1(3) ?
C34 C33 H33 120.0 ?
C32 C33 H33 120.0 ?
C33 C34 C35 120.5(3) ?
C33 C34 H34 119.7 ?
C35 C34 H34 119.7 ?
C30 C35 C34 119.4(3) ?
C30 C35 H35 120.3 ?
C34 C35 H35 120.3 ?
C26 C36 C37 128.7(3) ?
C26 C36 H36 115.7 ?
C37 C36 H36 115.7 ?
C42 C37 C38 117.4(3) ?
C42 C37 C36 119.2(3) ?
C38 C37 C36 123.4(3) ?
C39 C38 C37 120.4(3) ?
C39 C38 H38 119.8 ?
C37 C38 H38 119.8 ?
C40 C39 C38 121.1(3) ?
C40 C39 H39 119.4 ?
C38 C39 H39 119.4 ?
C39 C40 C41 119.3(3) ?
C39 C40 H40 120.4 ?
C41 C40 H40 120.4 ?
C40 C41 C42 120.0(3) ?
C40 C41 H41 120.0 ?
C42 C41 H41 120.0 ?
C41 C42 C37 121.8(3) ?
C41 C42 H42 119.1 ?
C37 C42 H42 119.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 C1 1.696(3) y
N1 C1 1.347(3) y
N1 C4 1.401(3) y
N1 H1 0.85(2) ?
N2 C1 1.318(3) y
N2 C2 1.467(3) y
N2 H2 0.85(3) ?
C2 C3 1.507(3) y
C2 C9 1.522(4) ?
C2 H2A 0.98 ?
C3 C4 1.335(3) y
C3 C8 1.492(7) ?
C3 C8' 1.524(7) ?
C4 C5 1.481(3) ?
C5 C15 1.327(3) y
C5 C6' 1.499(8) ?
C5 C6 1.526(6) ?
C6 C7 1.513(7) ?
C6 H6A 0.97 ?
C6 H6B 0.97 ?
C7 C8 1.510(9) ?
C7 H7A 0.97 ?
C7 H7B 0.97 ?
C8 H8A 0.97 ?
C8 H8B 0.97 ?
C6' C7' 1.515(10) ?
C6' H6'A 0.97 ?
C6' H6'B 0.97 ?
C7' C8' 1.521(10) ?
C7' H7'A 0.97 ?
C7' H7'B 0.97 ?
C8' H8'A 0.97 ?
C8' H8'B 0.97 ?
C9 C14 1.376(4) ?
C9 C10 1.380(4) ?
C10 C11 1.382(4) ?
C10 H10 0.93 ?
C11 C12 1.359(5) ?
C11 H11 0.93 ?
C12 C13 1.366(5) ?
C12 H12 0.93 ?
C13 C14 1.376(4) ?
C13 H13 0.93 ?
C14 H14 0.93 ?
C15 C16 1.473(3) ?
C15 H15 0.93 ?
C16 C21 1.384(4) ?
C16 C17 1.395(4) ?
C17 C18 1.375(4) ?
C17 H17 0.93 ?
C18 C19 1.382(5) ?
C18 H18 0.93 ?
C19 C20 1.357(4) ?
C19 H19 0.93 ?
C20 C21 1.376(4) ?
C20 H20 0.93 ?
C21 H21 0.93 ?
S2 C22 1.679(3) y
N3 C22 1.350(3) y
N3 C25 1.398(3) y
N3 H3 0.82(3) ?
N4 C22 1.319(3) y
N4 C23 1.471(3) y
N4 H4 0.81(2) ?
C23 C24 1.506(3) y
C23 C30 1.519(3) ?
C23 H23 0.98 ?
C24 C25 1.334(3) y
C24 C29 1.496(3) ?
C25 C26 1.477(3) ?
C26 C36 1.334(3) y
C26 C27 1.505(3) ?
C27 C28 1.510(4) ?
C27 H27A 0.97 ?
C27 H27B 0.97 ?
C28 C29 1.517(3) ?
C28 H28A 0.97 ?
C28 H28B 0.97 ?
C29 H29A 0.97 ?
C29 H29B 0.97 ?
C30 C35 1.376(3) ?
C30 C31 1.377(3) ?
C31 C32 1.369(4) ?
C31 H31 0.93 ?
C32 C33 1.361(4) ?
C32 H32 0.93 ?
C33 C34 1.359(4) ?
C33 H33 0.93 ?
C34 C35 1.400(4) ?
C34 H34 0.93 ?
C35 H35 0.93 ?
C36 C37 1.473(3) ?
C36 H36 0.93 ?
C37 C42 1.381(4) ?
C37 C38 1.390(4) ?
C38 C39 1.377(4) ?
C38 H38 0.93 ?
C39 C40 1.364(4) ?
C39 H39 0.93 ?
C40 C41 1.370(4) ?
C40 H40 0.93 ?
C41 C42 1.373(4) ?
C41 H41 0.93 ?
C42 H42 0.93 ?
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
_geom_hbond_publ_flag
N1 H1 S1 2_566 0.85(3) 2.57(3) 3.396(3) 163(2) y
N2 H2 S2 1_445 0.85(3) 2.52(3) 3.352(3) 167(2) y
N4 H4 S1 1_665 0.80(3) 2.56(3) 3.342(3) 165(3) y
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
C2 N2 C1 N1 -16.9(4)
C2 N2 C1 S1 165.2(2)
C4 N1 C1 N2 -3.3(4)
C4 N1 C1 S1 174.75(19)
C1 N2 C2 C3 26.9(3)
C1 N2 C2 C9 -98.4(3)
N2 C2 C3 C4 -18.7(3)
C9 C2 C3 C4 106.0(3)
N2 C2 C3 C8 161.5(8)
C9 C2 C3 C8 -73.8(8)
N2 C2 C3 C8' 166.6(10)
C9 C2 C3 C8' -68.7(10)
C8 C3 C4 N1 -177.6(9)
C2 C3 C4 N1 2.6(4)
C8' C3 C4 N1 177.1(10)
C8 C3 C4 C5 -1.2(9)
C2 C3 C4 C5 179.0(2)
C8' C3 C4 C5 -6.4(11)
C1 N1 C4 C3 10.1(4)
C1 N1 C4 C5 -166.5(2)
C3 C4 C5 C15 -163.9(3)
N1 C4 C5 C15 12.6(4)
C3 C4 C5 C6' 30.5(6)
N1 C4 C5 C6' -153.0(6)
C3 C4 C5 C6 4.8(5)
N1 C4 C5 C6 -178.7(5)
C15 C5 C6 C7 -169.4(7)
C4 C5 C6 C7 22.3(11)
C6' C5 C6 C7 -67.8(13)
C5 C6 C7 C8 -52.5(14)
C4 C3 C8 C7 -28.2(15)
C2 C3 C8 C7 151.6(8)
C8' C3 C8 C7 22(11)
C6 C7 C8 C3 52.7(15)
C15 C5 C6' C7' 136.9(8)
C4 C5 C6' C7' -58.2(12)
C6 C5 C6' C7' 41.7(11)
C5 C6' C7' C8' 66.6(17)
C6' C7' C8' C3 -44(2)
C4 C3 C8' C7' 12.8(19)
C8 C3 C8' C7' -119(13)
C2 C3 C8' C7' -172.6(10)
N2 C2 C9 C14 75.0(3)
C3 C2 C9 C14 -49.0(3)
N2 C2 C9 C10 -104.0(3)
C3 C2 C9 C10 132.1(3)
C14 C9 C10 C11 1.2(4)
C2 C9 C10 C11 -179.8(3)
C9 C10 C11 C12 -0.1(5)
C10 C11 C12 C13 -1.6(5)
C11 C12 C13 C14 2.2(5)
C12 C13 C14 C9 -1.0(5)
C10 C9 C14 C13 -0.7(4)
C2 C9 C14 C13 -179.7(3)
C4 C5 C15 C16 176.6(2)
C6' C5 C15 C16 -19.9(8)
C6 C5 C15 C16 9.1(7)
C5 C15 C16 C21 -22.0(5)
C5 C15 C16 C17 161.3(3)
C21 C16 C17 C18 0.9(4)
C15 C16 C17 C18 178.0(2)
C16 C17 C18 C19 -2.1(5)
C17 C18 C19 C20 2.1(5)
C18 C19 C20 C21 -1.0(5)
C19 C20 C21 C16 -0.1(5)
C17 C16 C21 C20 0.2(4)
C15 C16 C21 C20 -176.6(3)
C23 N4 C22 N3 -3.2(4)
C23 N4 C22 S2 176.0(2)
C25 N3 C22 N4 6.5(4)
C25 N3 C22 S2 -172.8(2)
C22 N4 C23 C24 -1.5(4)
C22 N4 C23 C30 124.3(3)
N4 C23 C24 C25 3.7(3)
C30 C23 C24 C25 -121.0(3)
N4 C23 C24 C29 -173.4(2)
C30 C23 C24 C29 61.9(3)
C29 C24 C25 N3 175.8(2)
C23 C24 C25 N3 -1.1(4)
C29 C24 C25 C26 -2.1(4)
C23 C24 C25 C26 -179.0(2)
C22 N3 C25 C24 -4.5(4)
C22 N3 C25 C26 173.6(2)
C24 C25 C26 C36 160.7(3)
N3 C25 C26 C36 -17.2(4)
C24 C25 C26 C27 -16.0(4)
N3 C25 C26 C27 166.0(2)
C36 C26 C27 C28 -131.9(3)
C25 C26 C27 C28 44.8(3)
C26 C27 C28 C29 -58.1(3)
C25 C24 C29 C28 -9.9(4)
C23 C24 C29 C28 167.2(2)
C27 C28 C29 C24 39.9(3)
N4 C23 C30 C35 103.4(3)
C24 C23 C30 C35 -132.6(2)
N4 C23 C30 C31 -77.2(3)
C24 C23 C30 C31 46.8(3)
C35 C30 C31 C32 -0.2(4)
C23 C30 C31 C32 -179.6(2)
C30 C31 C32 C33 0.6(4)
C31 C32 C33 C34 -0.7(5)
C32 C33 C34 C35 0.3(5)
C31 C30 C35 C34 -0.2(4)
C23 C30 C35 C34 179.2(2)
C33 C34 C35 C30 0.1(5)
C25 C26 C36 C37 -179.5(3)
C27 C26 C36 C37 -3.1(5)
C26 C36 C37 C42 136.4(3)
C26 C36 C37 C38 -44.6(4)
C42 C37 C38 C39 -1.5(4)
C36 C37 C38 C39 179.5(3)
C37 C38 C39 C40 0.3(5)
C38 C39 C40 C41 0.4(5)
C39 C40 C41 C42 0.1(5)
C40 C41 C42 C37 -1.4(5)
C38 C37 C42 C41 2.0(4)
C36 C37 C42 C41 -178.9(3)
