#------------------------------------------------------------------------------
#$Date: 2016-02-21 00:03:34 +0000 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/90/2239018.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_2239018
loop_
_publ_author_name
'de Oliveira, Adriano Bof'
'Feitosa, B\'arbara Regina Santos'
'N\"ather, Christian'
'Jess, Inke'
_publ_section_title
;
N-Phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide
;
_journal_coeditor_code BT6959
_journal_issue 2
_journal_name_full 'Acta Crystallographica Section E'
_journal_page_first o205
_journal_paper_doi 10.1107/S1600536814001585
_journal_volume 70
_journal_year 2014
_chemical_formula_iupac 'C17 H17 N3 S'
_chemical_formula_moiety 'C17 H17 N3 S'
_chemical_formula_sum 'C17 H17 N3 S'
_chemical_formula_weight 295.40
_chemical_melting_point 452
_chemical_name_systematic
N-Phenyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylidene)hydrazinecarbothioamide
_space_group_IT_number 14
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_Hall '-P 2yn'
_symmetry_space_group_name_H-M 'P 1 21/n 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 107.495(2)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 8.4415(3)
_cell_length_b 18.0256(7)
_cell_length_c 10.0260(3)
_cell_measurement_reflns_used 26099
_cell_measurement_temperature 200(2)
_cell_measurement_theta_max 28.07
_cell_measurement_theta_min 2.26
_cell_volume 1455.02(9)
_computing_cell_refinement 'X-AREA (Stoe & Cie, 2008)'
_computing_data_collection 'X-AREA (Stoe & Cie, 2008)'
_computing_data_reduction 'X-RED32 (Stoe & Cie, 2008)'
_computing_molecular_graphics 'DIAMOND (Brandenburg, 2006)'
_computing_publication_material 'publCIF (Westrip, 2010)'
_computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature 200(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type 'Stoe IPDS-1'
_diffrn_measurement_method '\f scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0685
_diffrn_reflns_av_sigmaI/netI 0.0313
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 23139
_diffrn_reflns_theta_full 28.07
_diffrn_reflns_theta_max 28.07
_diffrn_reflns_theta_min 2.26
_exptl_absorpt_coefficient_mu 0.219
_exptl_absorpt_correction_type none
_exptl_crystal_colour yellow
_exptl_crystal_density_diffrn 1.348
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description cubic
_exptl_crystal_F_000 624
_exptl_crystal_size_max 0.3
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.2
_refine_diff_density_max 0.258
_refine_diff_density_min -0.239
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 190
_refine_ls_number_reflns 3520
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.050
_refine_ls_R_factor_all 0.0454
_refine_ls_R_factor_gt 0.0358
_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/[\s^2^(Fo^2^)+(0.0371P)^2^+0.4190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0847
_refine_ls_wR_factor_ref 0.0889
_reflns_number_gt 3045
_reflns_number_total 3520
_reflns_threshold_expression I>2sigma(I)
_iucr_refine_instructions_details
;
TITL C17H17N3S at 200 K in P2(1)/n (TPTSC)
CELL 0.71073 8.4415 18.0256 10.0260 90.000 107.495 90.000
ZERR 4.00 0.0003 0.0007 0.0003 0.000 0.002 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N S
UNIT 68 68 12 4
L.S. 10
ACTA
TEMP -73
BOND $H
CONF
EQIV $1 -x+1, -y, -z+1
HTAB N1 S1_$1
HTAB N3 N2
MPLA C1 N1 N2 N3 S1
MPLA C2 C3 C4 C5 C6 C7 C8 C9 C10 C11
MPLA C6 C7 C8 C9 C10 C11
MPLA C12 C13 C14 C15 C16 C17
WGHT 0.037100 0.419000
FVAR 1.15019
S1 4 0.377838 0.093512 0.541945 11.00000 0.04258 0.04362 =
0.02103 -0.00099 0.00155 0.01742
C1 1 0.476885 0.073659 0.709806 11.00000 0.02387 0.03133 =
0.02482 -0.00004 0.00599 0.00190
N1 3 0.556489 0.007336 0.744405 11.00000 0.02905 0.03060 =
0.02229 -0.00058 0.00292 0.00484
AFIX 3
H1N 2 0.570319 -0.019464 0.675385 11.00000 -1.20000
AFIX 0
N2 3 0.658456 -0.001087 0.880383 11.00000 0.02775 0.03106 =
0.02228 0.00237 0.00403 0.00174
C2 1 0.748366 -0.060100 0.911513 11.00000 0.02430 0.02579 =
0.02459 0.00223 0.00697 -0.00147
C3 1 0.747319 -0.122138 0.810712 11.00000 0.03128 0.02841 =
0.02615 -0.00026 0.00663 -0.00188
AFIX 23
H3A 2 0.808515 -0.106139 0.745530 11.00000 -1.20000
H3B 2 0.631247 -0.132710 0.754851 11.00000 -1.20000
AFIX 0
C4 1 0.826143 -0.192831 0.884891 11.00000 0.03969 0.02659 =
0.03314 -0.00018 0.01251 0.00210
AFIX 23
H4A 2 0.756092 -0.213394 0.939403 11.00000 -1.20000
H4B 2 0.833709 -0.230332 0.814921 11.00000 -1.20000
AFIX 0
C5 1 0.998523 -0.176057 0.982012 11.00000 0.03426 0.03599 =
0.03954 0.00453 0.01265 0.00903
AFIX 23
H5A 2 1.048256 -0.222006 1.031081 11.00000 -1.20000
H5B 2 1.070179 -0.158316 0.926514 11.00000 -1.20000
AFIX 0
C6 1 0.990931 -0.117856 1.087928 11.00000 0.02521 0.02893 =
0.03153 0.00693 0.00819 -0.00167
C7 1 1.106596 -0.117329 1.220970 11.00000 0.02535 0.03859 =
0.03771 0.01307 0.00378 -0.00137
AFIX 43
H7 2 1.192944 -0.153246 1.243534 11.00000 -1.20000
AFIX 0
C8 1 1.098245 -0.065774 1.320423 11.00000 0.03642 0.04138 =
0.02920 0.01007 -0.00199 -0.01206
AFIX 43
H8 2 1.179558 -0.065652 1.409668 11.00000 -1.20000
AFIX 0
C9 1 0.970885 -0.014298 1.289471 11.00000 0.05095 0.03179 =
0.02663 0.00025 0.00371 -0.00756
AFIX 43
H9 2 0.962693 0.020318 1.358542 11.00000 -1.20000
AFIX 0
C10 1 0.855142 -0.013126 1.157807 11.00000 0.04052 0.02678 =
0.02877 0.00186 0.00500 0.00094
AFIX 43
H10 2 0.768373 0.022585 1.137025 11.00000 -1.20000
AFIX 0
C11 1 0.864940 -0.064060 1.055230 11.00000 0.02628 0.02550 =
0.02542 0.00443 0.00578 -0.00271
N3 3 0.489696 0.119018 0.818783 11.00000 0.02943 0.03373 =
0.02018 0.00016 0.00193 0.00721
AFIX 43
H2N 2 0.551289 0.102849 0.900800 11.00000 -1.20000
AFIX 0
C12 1 0.416009 0.189853 0.817804 11.00000 0.02627 0.02970 =
0.02053 0.00084 0.00692 0.00303
C13 1 0.512583 0.246623 0.894852 11.00000 0.02478 0.03909 =
0.02424 -0.00187 0.00332 -0.00010
AFIX 43
H13 2 0.626650 0.238216 0.942689 11.00000 -1.20000
AFIX 0
C14 1 0.442704 0.315487 0.901994 11.00000 0.03604 0.03228 =
0.03103 -0.00584 0.00575 -0.00375
AFIX 43
H14 2 0.508859 0.354154 0.955117 11.00000 -1.20000
AFIX 0
C15 1 0.276395 0.328127 0.831782 11.00000 0.03826 0.03027 =
0.03180 -0.00124 0.00862 0.00547
AFIX 43
H15 2 0.228439 0.375396 0.836165 11.00000 -1.20000
AFIX 0
C16 1 0.181009 0.271356 0.755367 11.00000 0.02628 0.03877 =
0.02917 -0.00120 0.00442 0.00543
AFIX 43
H16 2 0.067105 0.279887 0.707122 11.00000 -1.20000
AFIX 0
C17 1 0.249529 0.202206 0.748315 11.00000 0.02546 0.03231 =
0.02659 -0.00356 0.00579 -0.00139
AFIX 43
H17 2 0.182774 0.163435 0.696121 11.00000 -1.20000
HKLF 4
REM C17H17N3S at 200 K in P2(1)/n (TPTSC)
REM R1 = 0.0358 for 3045 Fo > 4sig(Fo) and 0.0454 for all 3520 data
REM 190 parameters refined using 0 restraints
END
WGHT 0.0371 0.4190
REM Highest difference peak 0.258, deepest hole -0.239, 1-sigma level 0.037
Q1 1 0.7431 -0.0921 0.8606 11.00000 0.05 0.26
Q2 1 0.8359 -0.0421 1.1052 11.00000 0.05 0.21
Q3 1 0.9980 -0.1418 1.0361 11.00000 0.05 0.21
Q4 1 0.4571 0.1609 0.8039 11.00000 0.05 0.20
Q5 1 0.9144 -0.0980 1.0851 11.00000 0.05 0.20
Q6 1 0.4529 0.2162 0.8665 11.00000 0.05 0.19
Q7 1 0.2292 0.2427 0.7255 11.00000 0.05 0.19
Q8 1 0.7794 -0.1569 0.8479 11.00000 0.05 0.19
Q9 1 0.3914 0.1567 0.5783 11.00000 0.05 0.19
Q10 1 0.4666 0.0944 0.7642 11.00000 0.05 0.18
Q11 1 0.4025 0.0357 0.5223 11.00000 0.05 0.17
Q12 1 0.3638 0.0423 0.5035 11.00000 0.05 0.17
Q13 1 0.3234 0.0527 0.5665 11.00000 0.05 0.17
Q14 1 0.3798 0.1560 0.5245 11.00000 0.05 0.17
Q15 1 0.3241 0.1355 0.5591 11.00000 0.05 0.16
Q16 1 1.0468 -0.1187 1.1533 11.00000 0.05 0.16
Q17 1 1.0796 -0.0987 1.2825 11.00000 0.05 0.16
Q18 1 0.4799 0.2845 0.8781 11.00000 0.05 0.16
Q19 1 0.3484 0.2012 0.7579 11.00000 0.05 0.16
Q20 1 0.4616 0.2741 0.9089 11.00000 0.05 0.16
;
_cod_data_source_file bt6959sup1.cif
_cod_data_source_block I
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2239018
_cod_database_fobs_code 2239018
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_symmetry_multiplicity
S S1 0.37784(5) 0.09351(2) 0.54195(3) 0.03751(11) Uani d . 1 1
C C1 0.47689(15) 0.07366(7) 0.70981(13) 0.0270(3) Uani d . 1 1
N N1 0.55649(13) 0.00734(6) 0.74440(11) 0.0284(2) Uani d . 1 1
H H1N 0.5703 -0.0195 0.6754 0.034 Uiso d R 1 1
N N2 0.65846(13) -0.00109(6) 0.88038(11) 0.0278(2) Uani d . 1 1
C C2 0.74837(15) -0.06010(7) 0.91151(12) 0.0250(2) Uani d . 1 1
C C3 0.74732(17) -0.12214(7) 0.81071(13) 0.0291(3) Uani d . 1 1
H H3A 0.8085 -0.1061 0.7455 0.035 Uiso calc R 1 1
H H3B 0.6312 -0.1327 0.7549 0.035 Uiso calc R 1 1
C C4 0.82614(18) -0.19283(7) 0.88489(14) 0.0328(3) Uani d . 1 1
H H4A 0.7561 -0.2134 0.9394 0.039 Uiso calc R 1 1
H H4B 0.8337 -0.2303 0.8149 0.039 Uiso calc R 1 1
C C5 0.99852(18) -0.17606(8) 0.98201(15) 0.0363(3) Uani d . 1 1
H H5A 1.0483 -0.2220 1.0311 0.044 Uiso calc R 1 1
H H5B 1.0702 -0.1583 0.9265 0.044 Uiso calc R 1 1
C C6 0.99093(16) -0.11786(7) 1.08793(14) 0.0286(3) Uani d . 1 1
C C7 1.10660(17) -0.11733(8) 1.22097(15) 0.0351(3) Uani d . 1 1
H H7 1.1929 -0.1532 1.2435 0.042 Uiso calc R 1 1
C C8 1.09825(18) -0.06577(8) 1.32042(15) 0.0383(3) Uani d . 1 1
H H8 1.1796 -0.0657 1.4097 0.046 Uiso calc R 1 1
C C9 0.9709(2) -0.01430(8) 1.28947(14) 0.0382(3) Uani d . 1 1
H H9 0.9627 0.0203 1.3585 0.046 Uiso calc R 1 1
C C10 0.85514(18) -0.01313(7) 1.15781(14) 0.0332(3) Uani d . 1 1
H H10 0.7684 0.0226 1.1370 0.040 Uiso calc R 1 1
C C11 0.86494(15) -0.06406(7) 1.05523(12) 0.0262(3) Uani d . 1 1
N N3 0.48970(14) 0.11902(6) 0.81878(11) 0.0290(2) Uani d . 1 1
H H2N 0.5513 0.1028 0.9008 0.035 Uiso calc R 1 1
C C12 0.41601(15) 0.18985(7) 0.81780(12) 0.0255(2) Uani d . 1 1
C C13 0.51258(16) 0.24662(8) 0.89485(13) 0.0303(3) Uani d . 1 1
H H13 0.6266 0.2382 0.9427 0.036 Uiso calc R 1 1
C C14 0.44270(18) 0.31549(8) 0.90199(14) 0.0341(3) Uani d . 1 1
H H14 0.5089 0.3542 0.9551 0.041 Uiso calc R 1 1
C C15 0.27640(18) 0.32813(8) 0.83178(14) 0.0339(3) Uani d . 1 1
H H15 0.2284 0.3754 0.8362 0.041 Uiso calc R 1 1
C C16 0.18101(16) 0.27136(8) 0.75537(14) 0.0323(3) Uani d . 1 1
H H16 0.0671 0.2799 0.7071 0.039 Uiso calc R 1 1
C C17 0.24953(16) 0.20221(7) 0.74832(13) 0.0286(3) Uani d . 1 1
H H17 0.1828 0.1634 0.6961 0.034 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1 0.0426(2) 0.0436(2) 0.02103(15) 0.01742(15) 0.00155(13) -0.00099(13)
C1 0.0239(6) 0.0313(6) 0.0248(6) 0.0019(5) 0.0060(5) 0.0000(5)
N1 0.0290(5) 0.0306(6) 0.0223(5) 0.0048(4) 0.0029(4) -0.0006(4)
N2 0.0277(5) 0.0311(6) 0.0223(5) 0.0017(4) 0.0040(4) 0.0024(4)
C2 0.0243(6) 0.0258(6) 0.0246(6) -0.0015(5) 0.0070(5) 0.0022(4)
C3 0.0313(6) 0.0284(6) 0.0261(6) -0.0019(5) 0.0066(5) -0.0003(5)
C4 0.0397(7) 0.0266(6) 0.0331(7) 0.0021(5) 0.0125(6) -0.0002(5)
C5 0.0343(7) 0.0360(7) 0.0395(7) 0.0090(6) 0.0127(6) 0.0045(6)
C6 0.0252(6) 0.0289(6) 0.0315(6) -0.0017(5) 0.0082(5) 0.0069(5)
C7 0.0254(6) 0.0386(7) 0.0377(7) -0.0014(5) 0.0038(5) 0.0131(6)
C8 0.0364(7) 0.0414(8) 0.0292(6) -0.0121(6) -0.0020(5) 0.0101(6)
C9 0.0509(9) 0.0318(7) 0.0266(6) -0.0076(6) 0.0037(6) 0.0003(5)
C10 0.0405(7) 0.0268(7) 0.0288(6) 0.0009(5) 0.0050(5) 0.0019(5)
C11 0.0263(6) 0.0255(6) 0.0254(6) -0.0027(5) 0.0058(5) 0.0044(4)
N3 0.0294(5) 0.0337(6) 0.0202(5) 0.0072(4) 0.0019(4) 0.0002(4)
C12 0.0263(6) 0.0297(6) 0.0205(5) 0.0030(5) 0.0069(4) 0.0008(4)
C13 0.0248(6) 0.0391(7) 0.0242(6) -0.0001(5) 0.0033(5) -0.0019(5)
C14 0.0360(7) 0.0323(7) 0.0310(6) -0.0038(5) 0.0057(5) -0.0058(5)
C15 0.0383(7) 0.0303(7) 0.0318(7) 0.0055(5) 0.0086(6) -0.0012(5)
C16 0.0263(6) 0.0388(7) 0.0292(6) 0.0054(5) 0.0044(5) -0.0012(5)
C17 0.0255(6) 0.0323(7) 0.0266(6) -0.0014(5) 0.0058(5) -0.0036(5)
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
N3 C1 N1 114.44(11)
N3 C1 S1 125.48(10)
N1 C1 S1 120.06(9)
C1 N1 N2 117.35(10)
C1 N1 H1N 116.9
N2 N1 H1N 121.6
C2 N2 N1 118.38(11)
N2 C2 C11 116.45(11)
N2 C2 C3 124.48(11)
C11 C2 C3 119.01(11)
C2 C3 C4 112.33(10)
C2 C3 H3A 109.1
C4 C3 H3A 109.1
C2 C3 H3B 109.1
C4 C3 H3B 109.1
H3A C3 H3B 107.9
C5 C4 C3 109.89(11)
C5 C4 H4A 109.7
C3 C4 H4A 109.7
C5 C4 H4B 109.7
C3 C4 H4B 109.7
H4A C4 H4B 108.2
C6 C5 C4 110.78(11)
C6 C5 H5A 109.5
C4 C5 H5A 109.5
C6 C5 H5B 109.5
C4 C5 H5B 109.5
H5A C5 H5B 108.1
C7 C6 C11 118.80(13)
C7 C6 C5 120.80(12)
C11 C6 C5 120.40(12)
C8 C7 C6 121.45(13)
C8 C7 H7 119.3
C6 C7 H7 119.3
C7 C8 C9 119.65(13)
C7 C8 H8 120.2
C9 C8 H8 120.2
C8 C9 C10 120.11(14)
C8 C9 H9 119.9
C10 C9 H9 119.9
C9 C10 C11 120.61(13)
C9 C10 H10 119.7
C11 C10 H10 119.7
C10 C11 C6 119.32(12)
C10 C11 C2 120.94(11)
C6 C11 C2 119.70(11)
C1 N3 C12 127.91(11)
C1 N3 H2N 116.0
C12 N3 H2N 116.0
C17 C12 C13 119.87(12)
C17 C12 N3 121.61(11)
C13 C12 N3 118.44(11)
C14 C13 C12 120.06(12)
C14 C13 H13 120.0
C12 C13 H13 120.0
C13 C14 C15 120.17(13)
C13 C14 H14 119.9
C15 C14 H14 119.9
C16 C15 C14 119.45(13)
C16 C15 H15 120.3
C14 C15 H15 120.3
C15 C16 C17 120.79(12)
C15 C16 H16 119.6
C17 C16 H16 119.6
C16 C17 C12 119.66(12)
C16 C17 H17 120.2
C12 C17 H17 120.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C1 1.6773(13)
C1 N3 1.3427(16)
C1 N1 1.3642(16)
N1 N2 1.3846(14)
N1 H1N 0.8800
N2 C2 1.2894(16)
C2 C11 1.4823(16)
C2 C3 1.5055(18)
C3 C4 1.5238(18)
C3 H3A 0.9900
C3 H3B 0.9900
C4 C5 1.518(2)
C4 H4A 0.9900
C4 H4B 0.9900
C5 C6 1.508(2)
C5 H5A 0.9900
C5 H5B 0.9900
C6 C7 1.3963(18)
C6 C11 1.4033(18)
C7 C8 1.380(2)
C7 H7 0.9500
C8 C9 1.383(2)
C8 H8 0.9500
C9 C10 1.3864(19)
C9 H9 0.9500
C10 C11 1.3995(18)
C10 H10 0.9500
N3 C12 1.4190(16)
N3 H2N 0.8800
C12 C17 1.3861(18)
C12 C13 1.3892(18)
C13 C14 1.3854(19)
C13 H13 0.9500
C14 C15 1.387(2)
C14 H14 0.9500
C15 C16 1.3826(19)
C15 H15 0.9500
C16 C17 1.3849(19)
C16 H16 0.9500
C17 H17 0.9500
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
N1 H1N S1 3_656 0.88 2.70 3.5793(11) 176.1
N3 H2N N2 . 0.88 2.12 2.5630(15) 110.6
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
N3 C1 N1 N2 -9.03(16)
S1 C1 N1 N2 169.57(9)
C1 N1 N2 C2 -172.78(11)
N1 N2 C2 C11 175.47(10)
N1 N2 C2 C3 -1.69(18)
N2 C2 C3 C4 -163.68(12)
C11 C2 C3 C4 19.23(16)
C2 C3 C4 C5 -53.39(15)
C3 C4 C5 C6 58.18(15)
C4 C5 C6 C7 149.58(12)
C4 C5 C6 C11 -29.09(17)
C11 C6 C7 C8 0.67(19)
C5 C6 C7 C8 -178.02(13)
C6 C7 C8 C9 1.4(2)
C7 C8 C9 C10 -1.9(2)
C8 C9 C10 C11 0.4(2)
C9 C10 C11 C6 1.6(2)
C9 C10 C11 C2 -175.99(12)
C7 C6 C11 C10 -2.16(18)
C5 C6 C11 C10 176.54(12)
C7 C6 C11 C2 175.51(11)
C5 C6 C11 C2 -5.79(18)
N2 C2 C11 C10 11.35(18)
C3 C2 C11 C10 -171.33(12)
N2 C2 C11 C6 -166.29(11)
C3 C2 C11 C6 11.04(17)
N1 C1 N3 C12 -177.29(12)
S1 C1 N3 C12 4.2(2)
C1 N3 C12 C17 47.42(19)
C1 N3 C12 C13 -135.95(14)
C17 C12 C13 C14 -0.13(19)
N3 C12 C13 C14 -176.81(12)
C12 C13 C14 C15 -0.3(2)
C13 C14 C15 C16 0.3(2)
C14 C15 C16 C17 0.1(2)
C15 C16 C17 C12 -0.5(2)
C13 C12 C17 C16 0.51(19)
N3 C12 C17 C16 177.09(11)