#------------------------------------------------------------------------------
#$Date: 2017-09-21 10:50:10 +0300 (Thu, 21 Sep 2017) $
#$Revision: 201102 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/72/1547270.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_1547270
loop_
_publ_author_name
'Ahmed T. A. Boraei'
'El Sayed H. El Ashry'
'Axel Duerkop'
_publ_section_title
;
 Regioselectivity of the alkylation of S-substituted 1,2,4-triazoles with
 dihaloalkanes
;
_journal_name_full               'Chemistry Central Journal'
_journal_page_first              22
_journal_paper_doi               10.1186/s13065-016-0165-0
_journal_volume                  10
_journal_year                    2016
_chemical_formula_moiety         'C35 H28 N8 S2'
_chemical_formula_sum            'C35 H28 N8 S2'
_chemical_formula_weight         624.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 106.0192(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.9005(5)
_cell_length_b                   8.04840(12)
_cell_length_c                   11.51861(19)
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      73.4248
_cell_measurement_theta_min      3.9895
_cell_volume                     2931.65(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 10.3546
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -98.00  -15.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000    0.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -23.00   30.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939   37.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
  3 omega  -54.00   -3.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  125.0000  120.0000 51

#__ type_ start__ end____ width___ exp.time_
  4 omega -108.00  -39.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.8939  -37.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega    3.00   75.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939 -125.0000  -60.0000 72

#__ type_ start__ end____ width___ exp.time_
  6 omega   58.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.8939 -137.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00  141.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000   90.0000 113

#__ type_ start__ end____ width___ exp.time_
  8 omega   45.00   70.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000 -180.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega   41.00   76.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   45.00  123.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000  -30.0000 78

#__ type_ start__ end____ width___ exp.time_
 11 omega   82.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000 -180.0000 57

#__ type_ start__ end____ width___ exp.time_
 12 omega   93.00  154.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -15.0000   30.0000 61

#__ type_ start__ end____ width___ exp.time_
 13 omega   79.00  105.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega   33.00   58.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   83.00  153.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000   60.0000 70

#__ type_ start__ end____ width___ exp.time_
 16 omega   92.00  152.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000  -60.0000 60

#__ type_ start__ end____ width___ exp.time_
 17 omega   85.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -122.0000 -131.0000 27

#__ type_ start__ end____ width___ exp.time_
 18 omega   28.00   54.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 19 omega   79.00  157.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800   45.0000   30.0000 78

#__ type_ start__ end____ width___ exp.time_
 20 omega   36.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -45.0000   90.0000 38

#__ type_ start__ end____ width___ exp.time_
 21 omega   27.00   77.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800  -15.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
 22 omega   97.00  125.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -132.0000  117.0000 28

#__ type_ start__ end____ width___ exp.time_
 23 omega   87.00  112.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -110.0000  -67.0000 25

#__ type_ start__ end____ width___ exp.time_
 24 omega   29.00   63.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.9800 -110.0000  -67.0000 34
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0430039000
_diffrn_orient_matrix_UB_12      -0.0112890000
_diffrn_orient_matrix_UB_13      -0.0284536000
_diffrn_orient_matrix_UB_21      0.0228561000
_diffrn_orient_matrix_UB_22      0.0132980000
_diffrn_orient_matrix_UB_23      0.1357018000
_diffrn_orient_matrix_UB_31      -0.0009346000
_diffrn_orient_matrix_UB_32      -0.1907006000
_diffrn_orient_matrix_UB_33      0.0110845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0187
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10434
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.241
_diffrn_reflns_theta_min         2.576
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.3518
_exptl_crystal_size_mid          0.0477
_exptl_crystal_size_min          0.0413
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0467P)²+2.4513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0852
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2824
_reflns_number_total             2927
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            6.cif
_cod_data_source_block           j185
_cod_database_code               1547270
_chemical_oxdiff_formula         'c35 h28 n8 s2'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.40313(4) 0.26689(18) 0.38661(12) 0.0277(3) Uani 1 1 d . . . . .
H1A H 0.4215 0.3020 0.3358 0.033 Uiso 1 1 calc R . . . .
H1B H 0.4024 0.1439 0.3882 0.033 Uiso 1 1 calc R . . . .
C2 C 0.35909(4) 0.33501(16) 0.33618(11) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.32673(4) 0.28764(17) 0.38605(12) 0.0269(3) Uani 1 1 d . . . . .
H3 H 0.3323 0.2099 0.4506 0.032 Uiso 1 1 calc R . . . .
C4 C 0.28650(4) 0.35342(17) 0.34184(13) 0.0295(3) Uani 1 1 d . . . . .
H4 H 0.2647 0.3215 0.3769 0.035 Uiso 1 1 calc R . . . .
C5 C 0.27785(4) 0.46551(18) 0.24682(13) 0.0305(3) Uani 1 1 d . . . . .
H5 H 0.2502 0.5106 0.2168 0.037 Uiso 1 1 calc R . . . .
C6 C 0.30973(5) 0.51150(18) 0.19581(12) 0.0315(3) Uani 1 1 d . . . . .
H6 H 0.3038 0.5872 0.1300 0.038 Uiso 1 1 calc R . . . .
C7 C 0.35036(4) 0.44722(17) 0.24072(12) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.3722 0.4801 0.2060 0.033 Uiso 1 1 calc R . . . .
C8 C 0.47751(4) 0.32458(16) 0.55771(11) 0.0216(2) Uani 1 1 d . . . . .
C9 C 0.53826(4) 0.26635(16) 0.54530(11) 0.0222(3) Uani 1 1 d . . . . .
C10 C 0.57202(4) 0.20096(16) 0.49922(11) 0.0226(3) Uani 1 1 d . . . . .
C11 C 0.56996(4) 0.09224(16) 0.40654(11) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.5451 0.0429 0.3559 0.029 Uiso 1 1 calc R . . . .
C12 C 0.61241(4) 0.06697(16) 0.40034(11) 0.0229(3) Uani 1 1 d . . . . .
C13 C 0.63886(4) 0.16564(15) 0.49192(11) 0.0221(3) Uani 1 1 d . . . . .
C14 C 0.68253(4) 0.17332(17) 0.51042(12) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.6999 0.2404 0.5724 0.031 Uiso 1 1 calc R . . . .
C15 C 0.69948(4) 0.07925(18) 0.43477(12) 0.0285(3) Uani 1 1 d . . . . .
H15 H 0.7291 0.0827 0.4444 0.034 Uiso 1 1 calc R . . . .
C16 C 0.67387(4) -0.02110(17) 0.34417(12) 0.0287(3) Uani 1 1 d . . . . .
H16 H 0.6865 -0.0846 0.2938 0.034 Uiso 1 1 calc R . . . .
C17 C 0.63059(4) -0.02957(17) 0.32660(12) 0.0269(3) Uani 1 1 d . . . . .
H17 H 0.6136 -0.0994 0.2658 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5000 0.4947(2) 0.7500 0.0234(4) Uani 1 2 d S T P . .
H18 H 0.5254(5) 0.569(2) 0.7793(14) 0.028 Uiso 1 1 d R . . . .
N1 N 0.49628(3) 0.24343(13) 0.48711(10) 0.0232(2) Uani 1 1 d . . . . .
N2 N 0.54634(3) 0.35542(14) 0.64563(10) 0.0236(2) Uani 1 1 d . . . . .
N3 N 0.50638(3) 0.39405(14) 0.65223(9) 0.0222(2) Uani 1 1 d . . . . .
N4 N 0.61353(3) 0.24476(14) 0.55203(10) 0.0232(2) Uani 1 1 d . . . . .
H4A H 0.6222(5) 0.324(2) 0.6082(15) 0.028 Uiso 1 1 d R . . . .
S1 S 0.42354(2) 0.34847(4) 0.53964(3) 0.02268(11) 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 0 0 0.0216 -1.0000 -0.0000 0.0000 -0.0430 -0.0229 0.0010
1 0 0 0.0197 1.0000 0.0000 -0.0000 0.0430 0.0229 -0.0010
0 1 0 0.1843 -0.0000 1.0000 -0.0000 -0.0114 0.0132 -0.1905
-1 0 1 0.0264 -1.0000 0.0000 1.0000 -0.0714 0.1129 0.0121
1 0 -1 0.0213 1.0000 0.0000 -1.0000 0.0714 -0.1129 -0.0121
-19 -1 5 0.0408 -19.0000 -1.0000 5.0000 -0.9471 0.2311 0.2653
19 -1 -5 0.0450 19.0000 -1.0000 -5.0000 0.9699 -0.2574 0.1157
-2 -1 7 0.0322 -2.0000 -1.0000 7.0000 -0.2734 0.8912 0.2703
-9 -1 -5 0.0521 -9.0000 -1.0000 -5.0000 -0.2333 -0.8975 0.1441
8 -2 -7 0.0604 8.0000 -2.0000 -7.0000 0.5654 -0.7935 0.2952
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
C2 C1 S1 107.42(9) . .
C3 C2 C1 120.23(12) . .
C7 C2 C1 120.52(12) . .
C7 C2 C3 119.24(12) . .
C4 C3 C2 120.30(13) . .
C3 C4 C5 120.42(13) . .
C4 C5 C6 119.59(12) . .
C5 C6 C7 120.27(13) . .
C2 C7 C6 120.17(12) . .
N1 C8 N3 110.87(11) . .
N1 C8 S1 127.99(10) . .
N3 C8 S1 121.14(9) . .
N1 C9 C10 122.71(12) . .
N2 C9 C10 121.66(11) . .
N2 C9 N1 115.61(11) . .
C11 C10 C9 129.61(12) . .
C11 C10 N4 109.75(11) . .
N4 C10 C9 120.62(11) . .
C10 C11 C12 106.90(11) . .
C13 C12 C11 106.94(11) . .
C17 C12 C11 133.96(12) . .
C17 C12 C13 119.10(12) . .
C14 C13 C12 122.39(12) . .
N4 C13 C12 107.56(11) . .
N4 C13 C14 130.05(12) . .
C15 C14 C13 117.22(12) . .
C14 C15 C16 121.35(12) . .
C17 C16 C15 121.35(12) . .
C16 C17 C12 118.58(12) . .
N3 C18 N3 112.00(15) 2_656 .
C8 N1 C9 102.21(10) . .
C9 N2 N3 101.91(10) . .
C8 N3 C18 129.55(9) . .
C8 N3 N2 109.39(10) . .
N2 N3 C18 121.06(9) . .
C13 N4 C10 108.84(11) . .
C8 S1 C1 99.61(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.5074(17) .
C1 S1 1.8265(13) .
C2 C3 1.3953(18) .
C2 C7 1.3903(19) .
C3 C4 1.3853(19) .
C4 C5 1.386(2) .
C5 C6 1.387(2) .
C6 C7 1.393(2) .
C8 N1 1.3213(16) .
C8 N3 1.3525(17) .
C8 S1 1.7408(12) .
C9 C10 1.4553(17) .
C9 N1 1.3713(16) .
C9 N2 1.3231(17) .
C10 C11 1.3674(18) .
C10 N4 1.3788(16) .
C11 C12 1.4325(17) .
C12 C13 1.4122(18) .
C12 C17 1.4014(18) .
C13 C14 1.3942(18) .
C13 N4 1.3777(16) .
C14 C15 1.3827(19) .
C15 C16 1.402(2) .
C16 C17 1.3833(19) .
C18 N3 1.4488(14) 2_656
C18 N3 1.4488(14) .
N2 N3 1.3734(14) .
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
C1 C2 C3 C4 178.34(12) . . . .
C1 C2 C7 C6 -179.04(12) . . . .
C2 C1 S1 C8 -158.71(9) . . . .
C2 C3 C4 C5 0.7(2) . . . .
C3 C2 C7 C6 0.11(19) . . . .
C3 C4 C5 C6 0.1(2) . . . .
C4 C5 C6 C7 -0.8(2) . . . .
C5 C6 C7 C2 0.7(2) . . . .
C7 C2 C3 C4 -0.8(2) . . . .
C9 C10 C11 C12 -178.94(12) . . . .
C9 C10 N4 C13 179.70(11) . . . .
C9 N2 N3 C8 0.83(13) . . . .
C9 N2 N3 C18 -179.28(11) . . . .
C10 C9 N1 C8 -178.73(12) . . . .
C10 C9 N2 N3 178.19(11) . . . .
C10 C11 C12 C13 -0.40(14) . . . .
C10 C11 C12 C17 179.42(14) . . . .
C11 C10 N4 C13 0.92(14) . . . .
C11 C12 C13 C14 -178.85(12) . . . .
C11 C12 C13 N4 0.96(14) . . . .
C11 C12 C17 C16 178.43(13) . . . .
C12 C13 C14 C15 -0.04(19) . . . .
C12 C13 N4 C10 -1.16(14) . . . .
C13 C12 C17 C16 -1.76(19) . . . .
C13 C14 C15 C16 -0.7(2) . . . .
C14 C13 N4 C10 178.63(13) . . . .
C14 C15 C16 C17 0.2(2) . . . .
C15 C16 C17 C12 1.1(2) . . . .
C17 C12 C13 C14 1.30(19) . . . .
C17 C12 C13 N4 -178.89(11) . . . .
N1 C8 N3 C18 179.14(12) . . . .
N1 C8 N3 N2 -0.98(14) . . . .
N1 C8 S1 C1 -10.29(13) . . . .
N1 C9 C10 C11 -9.9(2) . . . .
N1 C9 C10 N4 171.62(11) . . . .
N1 C9 N2 N3 -0.45(14) . . . .
N2 C9 C10 C11 171.59(13) . . . .
N2 C9 C10 N4 -6.92(19) . . . .
N2 C9 N1 C8 -0.11(14) . . . .
N3 C8 N1 C9 0.65(13) . . . .
N3 C8 S1 C1 169.11(11) . . . .
N3 C18 N3 C8 84.86(13) 2_656 . . .
N3 C18 N3 N2 -95.01(11) 2_656 . . .
N4 C10 C11 C12 -0.31(14) . . . .
N4 C13 C14 C15 -179.81(12) . . . .
S1 C1 C2 C3 -66.35(14) . . . .
S1 C1 C2 C7 112.79(12) . . . .
S1 C8 N1 C9 -179.91(10) . . . .
S1 C8 N3 C18 -0.35(19) . . . .
S1 C8 N3 N2 179.53(9) . . . .
