# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011
data_global
_journal_coden_Cambridge 1350
loop_
_publ_author_name
'Francuski, Bojana'
'Novakovic, Sladjana'
'Bogdanovic, Goran'
_publ_contact_author_name 'Bogdanovic, Goran'
_publ_contact_author_email goranb@vin.bg.ac.rs
_publ_section_title
;
Electronic features and hydrogen bonding capacity of the
sulfur acceptor in thioureido-based compounds. Experimental
charge density study of 4-methyl-3-thiosemicarbazide
;
data_tsc5
_database_code_depnum_ccdc_archive 'CCDC 798307'
#TrackingRef '- MeTSC.cif'
_audit_creation_date '24-Mar-03 T09:50:26-00:00'
_audit_creation_method 'XD routine XDCIF'
_audit_conform_dict_name cif_core.dic
_audit_conform_dict_version 2.3
_audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic
#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#
_chemical_name_systematic
;
?
;
_chemical_formula_moiety 'C2 H7 N3 S1'
_chemical_formula_sum 'C2 H7 N3 S1'
_chemical_formula_weight 105.18
_chemical_compound_source 'synthesis as described'
#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#
_space_group_crystal_system monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_space_group_name_Hall '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
_cell_length_a 5.9666(2)
_cell_length_b 8.7396(2)
_cell_length_c 19.1354(6)
_cell_angle_alpha 90
_cell_angle_beta 92.854(2)
_cell_angle_gamma 90
_cell_volume 996.59(5)
_cell_formula_units_Z 8
_cell_measurement_temperature 100.0(1)
_cell_measurement_reflns_used 968
_cell_measurement_theta_min 11.24
_cell_measurement_theta_max 25.13
_cell_measurement_wavelength 0.71073
#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#
_exptl_crystal_description prismatic
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.31
_exptl_crystal_size_min 0.24
_exptl_crystal_density_diffrn 1.402
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 448
_exptl_special_details
;
?
;
#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#
_exptl_absorpt_coefficient_mu 0.496
_exptl_absorpt_correction_type none
#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#
_diffrn_ambient_temperature 100.0(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker SMART CCD 1K'
_diffrn_measurement_method '\w scans'
_diffrn_reflns_number 114960
_diffrn_reflns_av_R_equivalents 0.0231
_diffrn_reflns_av_sigmaI/netI 0.0385
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 42
_diffrn_reflns_theta_min 0
_diffrn_reflns_theta_max 51.43
_reflns_number_total 10401
_reflns_number_gt 7503
_reflns_threshold_expression >3sigma(I)
_diffrn_reflns_theta_full 51.43
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#
_computing_data_collection 'Bruker-SMART (Bruker, 2001)'
_computing_cell_refinement 'SAINT (Bruker, 2001)'
_computing_data_reduction 'SORTAV (Blessing, 1997)'
_computing_structure_solution 'WinGX program package (WinGX, 1999)'
_computing_structure_refinement "XD2006 program package 'Volkov et al. (2006)"
_computing_publication_material 'Volkov et al. (2006)'
_publ_section_references
;
SMART (5.625), SAINT (6.02), SADABS (2.03): Data Collection and Processing
Software for the SMART System; Siemens (BRUKER-AXS) Analytical X-ray
Instruments: Madison, WI, 2001.
Blessing, R. H. (1997). J. Appl. Crystallogr. 1997, 30, 421.
WinGX (1999). Program package for structure solution,
Farrugia, L. J. J. Appl. Cryst. 1999, 32, 837.
Sheldrick, G. M. (1996). SADABS. University of G\"ottingen, Germany.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112--122.
Volkov, A.; Macchi, P.; Farrugia, L. J.; Gatti, C.;
Mallinson, P. R.; Richter, T. and Koritsanszky, T. (2006)
XD2006 - a computer program for multipole refinement,
topological analysis and evaluation of intermolecular
energies from experimental and theoretical structure factors.
;
#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#
_refine_special_details
;
'multipole refinement against low temperature
high resolution X-ray diffraction data'
;
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_extinction_method none
_refine_ls_number_reflns 7503
_refine_ls_number_parameters 437
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0295
_refine_ls_R_factor_gt 0.0178
_refine_ls_wR_factor_ref 0.0199
_refine_ls_wR_factor_gt 0.0385
_refine_ls_goodness_of_fit_ref 0.817
_refine_ls_shift/su_max 0.003
_refine_diff_density_max 0.242
_refine_diff_density_min -0.648
_refine_diff_density_rms 0.041
#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_symmetry_multiplicity
S(1A) -0.005344(16) -0.312524(11) 0.768995(5) 0.014 1 4
S(1B) 0.538721(15) 0.183534(11) 0.917955(5) 0.014 1 4
N(1A) 0.54151(8) -0.05982(6) 0.75927(2) 0.019 1 4
N(2A) 0.37059(7) -0.16766(5) 0.74465(2) 0.016 1 4
N(3A) 0.20618(6) -0.08825(4) 0.843449(17) 0.013 1 4
N(1B) -0.01654(6) 0.43378(5) 0.908262(18) 0.014 1 4
N(2B) 0.16634(6) 0.34098(5) 0.890839(17) 0.015 1 4
N(3B) 0.30043(6) 0.35203(4) 1.004829(16) 0.014 1 4
C(1A) 0.20070(5) -0.17987(4) 0.788189(16) 0.012 1 4
C(2A) 0.03751(8) -0.08203(6) 0.89520(2) 0.019 1 4
C(1B) 0.32284(6) 0.29885(4) 0.940313(16) 0.012 1 4
C(2B) 0.45281(7) 0.31311(7) 1.06368(2) 0.019 1 4
H(2A) 0.375(2) -0.234(1) 0.704(1) 0.021(8) 1 4
H(3A) 0.331(2) -0.019(1) 0.847(1) 0.032(10) 1 4
H(11A) 0.544(2) 0.009(1) 0.718(1) 0.043(10) 1 4
H(12A) 0.685(2) -0.115(1) 0.764(1) 0.029(10) 1 4
H(21A) 0.105(2) -0.014(1) 0.939(1) 0.043(10) 1 4
H(22A) -0.110(2) -0.033(1) 0.873(1) 0.061(10) 1 4
H(23A) 0.001(2) -0.197(1) 0.913(1) 0.045(10) 1 4
H(2B) 0.157(1) 0.290(1) 0.846(1) 0.029(10) 1 4
H(3B) 0.170(1) 0.414(1) 1.012(1) 0.037(10) 1 4
H(11B) -0.156(1) 0.371(1) 0.907(1) 0.022(8) 1 4
H(12B) -0.038(1) 0.509(1) 0.870(1) 0.025(8) 1 4
H(21B) 0.370(2) 0.343(1) 1.110(1) 0.058(10) 1 4
H(22B) 0.615(2) 0.359(1) 1.056(1) 0.043(9) 1 4
H(23B) 0.473(2) 0.191(1) 1.064(1) 0.046(8) 1 4
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S(1A) 0.01533(3) 0.01208(3) 0.01361(3) 0.00062(3) -0.00161(2) -0.00286(3)
S(1B) 0.01278(3) 0.01317(3) 0.01552(3) -0.00166(3) 0.00191(2) 0.00090(3)
N(1A) 0.01487(13) 0.01976(15) 0.02150(14) -0.00464(12) 0.00495(10) -0.00382(11)
N(2A) 0.01551(12) 0.01738(14) 0.01637(11) -0.00542(10) 0.00409(9) -0.00302(10)
N(3A) 0.01250(10) 0.01293(10) 0.01259(9) -0.00165(8) 0.00076(8) -0.00054(8)
N(1B) 0.01340(11) 0.01610(12) 0.01240(10) -0.00023(9) -0.00093(8) 0.00109(9)
N(2B) 0.01520(12) 0.01858(13) 0.01037(9) -0.00262(8) -0.00162(8) 0.00297(10)
N(3B) 0.01438(11) 0.01793(12) 0.00981(9) -0.00073(8) -0.00099(8) 0.00347(9)
C(1A) 0.01200(10) 0.01079(10) 0.01193(9) -0.00010(8) -0.00060(7) 0.00056(8)
C(2A) 0.01803(15) 0.02212(17) 0.01712(13) -0.00408(12) 0.00512(11) -0.00229(12)
C(1B) 0.01227(10) 0.01152(10) 0.01107(9) -0.00042(7) 0.00042(7) -0.00042(8)
C(2B) 0.01772(14) 0.02743(18) 0.01295(11) 0.00121(12) -0.00293(10) 0.00390(14)
#----------------------------------------------------------------------------#
# MULTIPOLE PARAMETERS #
#----------------------------------------------------------------------------#
loop_
_atom_rho_multipole_atom_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa
_atom_rho_multipole_kappa_prime0
_atom_rho_multipole_kappa_prime1
_atom_rho_multipole_kappa_prime2
_atom_rho_multipole_kappa_prime3
_atom_rho_multipole_kappa_prime4
_atom_rho_multipole_radial_slater_n0
_atom_rho_multipole_radial_slater_zeta0
_atom_rho_multipole_radial_slater_n1
_atom_rho_multipole_radial_slater_zeta1
_atom_rho_multipole_radial_slater_n2
_atom_rho_multipole_radial_slater_zeta2
_atom_rho_multipole_radial_slater_n3
_atom_rho_multipole_radial_slater_zeta3
_atom_rho_multipole_radial_slater_n4
_atom_rho_multipole_radial_slater_zeta4
S(1A) 6.16(4) 0 -0.016(11) -0.066(11) -0.069(11) -0.201(12) 0.236(12) 0.048(11)
-0.095(12) -0.137(11) 0.064(11) 0.000(10) -0.002(10) 0.010(10) -0.007(10)
0.044(10) -0.045(10) -0.023(12) -0.019(11) 0.021(11) 0.003(11) 0.057(11)
-0.063(11) -0.059(11) -0.043(11) -0.001(11) 1.087(4) 1.191363 1.191363 1.191363
1.191363 1.191363 4 3.8512666666667 4 3.8512666666667 4 3.8512666666667 4
3.8512666666667 4 3.8512666666667
S(1B) 6.14(4) 0 0.032(12) -0.032(12) -0.065(13) -0.181(13) -0.219(12) 0.020(12)
-0.270(12) 0.001(11) 0.047(12) 0.007(11) 0.017(11) 0.004(11) 0.012(11)
0.020(10) -0.014(10) 0.021(13) -0.039(12) 0.012(12) 0.095(12) -0.014(12)
0.026(12) 0.008(12) 0.058(11) -0.020(11) 1.094(4) 1.142230 1.142230 1.142230
1.142230 1.142230 4 3.8512666666667 4 3.8512666666667 4 3.8512666666667 4
3.8512666666667 4 3.8512666666667
N(1A) 5.42(9) 0 -0.151(16) -0.03(2) 0.06(2) 0.049(19) 0.030(14) 0.041(15)
-0.081(17) 0.129(15) 0.152(19) -0.072(15) 0.004(14) 0.011(16) 0.116(15)
0.061(15) -0.112(16) 0 0 0 0 0 0 0 0 0 0.978(6) 0.84112 0.84112 0.84112 0.84112
0.84112 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(2A) 5.46(8) 0 0.011(15) 0.080(18) 0.07(2) 0.059(18) -0.092(13) -0.083(15)
0.023(16) -0.027(15) 0.281(19) 0.011(15) -0.002(16) 0.188(17) -0.016(16)
0.014(16) 0.057(16) 0 0 0 0 0 0 0 0 0 0.975(5) 0.83234 0.83234 0.83234 0.83234
0.83234 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(3A) 5.56(9) 0 0.010(14) 0.02(2) 0.13(2) 0.05(2) 0.090(13) 0.013(15)
-0.030(16) -0.070(14) 0.26(2) 0.004(14) -0.051(17) 0.182(16) -0.009(16)
0.005(16) 0.013(16) 0 0 0 0 0 0 0 0 0 0.973(5) 0.803224 0.803224 0.803224
0.803224 0.803224 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(1B) 5.47(8) 0 0.132(14) -0.01(2) 0.03(2) 0.016(17) -0.042(13) 0.047(12)
-0.075(15) -0.185(13) 0.191(17) 0.050(14) -0.032(13) 0.012(14) -0.087(14)
-0.048(14) -0.116(15) 0 0 0 0 0 0 0 0 0 0.978(5) 0.845381 0.845381 0.845381
0.845381 0.845381 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(2B) 5.39(8) 0 0.009(14) 0.058(17) 0.08(2) 0.085(17) 0.071(13) -0.110(14)
0.008(15) 0.038(14) 0.259(18) 0.012(13) 0.047(15) 0.147(15) -0.031(15)
0.033(15) 0.040(15) 0 0 0 0 0 0 0 0 0 0.986(5) 0.850211 0.850211 0.850211
0.850211 0.850211 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
N(3B) 5.38(9) 0 0.041(15) 0.00(2) 0.06(3) 0.04(2) -0.061(13) 0.021(16)
-0.109(16) -0.019(15) 0.23(2) 0.033(15) -0.028(17) 0.188(17) -0.016(16)
0.024(16) 0.029(16) 0 0 0 0 0 0 0 0 0 0.983(5) 0.798533 0.798533 0.798533
0.798533 0.798533 2 3.83936 2 3.83936 2 3.83936 3 3.83936 4 3.83936
C(1A) 4.06(8) 0 -0.013(15) -0.09(2) -0.03(2) 0.18(2) 0.078(15) 0.018(18)
-0.241(16) 0.051(14) 0.32(2) 0.019(19) -0.03(2) 0.21(2) 0.003(19) -0.001(17)
-0.035(17) 0 0 0 0 0 0 0 0 0 1.000(7) 0.882767 0.882767 0.882767 0.882767
0.882767 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(2A) 4.33(18) 0 -0.15(3) 0.08(3) 0.06(3) -0.03(3) -0.03(2) -0.04(2) -0.09(2)
0.12(2) 0.27(3) -0.11(2) 0.04(2) -0.13(2) 0.20(2) -0.03(2) -0.28(3) 0 0 0 0 0 0
0 0 0 0.980(11) 0.789378 0.789378 0.789378 0.789378 0.789378 2 3.1762 2 3.1762
2 3.1762 3 3.1762 4 3.1762
C(1B) 4.24(8) 0 0.030(16) -0.04(2) -0.02(2) 0.22(2) -0.025(16) 0.000(18)
-0.304(17) -0.069(15) 0.33(2) 0.01(2) -0.01(2) 0.22(2) 0.01(2) -0.037(18)
-0.051(18) 0 0 0 0 0 0 0 0 0 0.993(7) 0.852938 0.852938 0.852938 0.852938
0.852938 2 3.1762 2 3.1762 2 3.1762 3 3.1762 4 3.1762
C(2B) 4.29(17) 0 -0.03(3) 0.12(3) 0.17(3) 0.07(2) 0.014(18) -0.015(19) -0.04(2)
0.01(2) 0.27(3) -0.04(2) 0.071(19) -0.14(2) 0.20(2) -0.11(2) -0.23(2) 0 0 0 0 0
0 0 0 0 0.991(12) 0.836582 0.836582 0.836582 0.836582 0.836582 2 3.1762 2
3.1762 2 3.1762 3 3.1762 4 3.1762
H(2A) 0.74(7) 0 0 0 0.06(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.13(5)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(3A) 0.43(5) 0 0 0 0.02(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.64(11)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11A) 0.75(6) 0 0 0 0.13(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.32(6)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(12A) 0.72(7) 0 0 0 0.05(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.23(6)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(21A) 0.70(6) 0 0 0 0.17(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.16(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(22A) 0.94(8) 0 0 0 0.11(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.16(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(23A) 0.72(7) 0 0 0 0.14(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.16(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(2B) 0.63(6) 0 0 0 0.08(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.31(6)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(3B) 0.58(6) 0 0 0 0.09(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.48(8)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(11B) 0.84(6) 0 0 0 0.08(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.14(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(12B) 0.71(6) 0 0 0 0.09(2) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.26(5)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(21B) 0.83(6) 0 0 0 0.15(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.24(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(22B) 0.69(6) 0 0 0 0.10(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.24(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
H(23B) 0.80(7) 0 0 0 0.14(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.24(4)
1.2 1.2 1.2 1.2 1.2 0 2 1 2 2 2 3 2 4 2
loop_
_atom_local_axes_atom_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
S(1A) C(1A) Z S(1A) N(2A) Y
S(1B) C(1B) Z S(1B) N(2B) Y
N(1A) H(12A) Z N(1A) H(11A) Y
N(2A) H(2A) Z N(2A) C(1A) Y
N(3A) H(3A) Z N(3A) C(1A) Y
N(1B) H(11B) Z N(1B) H(12B) Y
N(2B) H(2B) Z N(2B) C(1B) Y
N(3B) H(3B) Z N(3B) C(1B) Y
C(1A) N(3A) Z C(1A) N(2A) Y
C(2A) H(23A) Z C(2A) H(21A) Y
C(1B) N(3B) Z C(1B) N(2B) Y
C(2B) H(22B) Z C(2B) H(21B) Y
H(2A) N(2A) Z H(2A) C(1A) Y
H(3A) N(3A) Z H(3A) C(1A) Y
H(11A) N(1A) Z H(11A) H(12A) Y
H(12A) N(1A) Z H(12A) H(11A) Y
H(21A) C(2A) Z H(21A) H(22A) Y
H(22A) C(2A) Z H(22A) H(23A) Y
H(23A) C(2A) Z H(23A) H(22A) Y
H(2B) N(2B) Z H(2B) C(1B) Y
H(3B) N(3B) Z H(3B) C(1B) Y
H(11B) N(1B) Z H(11B) H(12B) Y
H(12B) N(1B) Z H(12B) H(11B) Y
H(21B) C(2B) Z H(21B) H(23B) Y
H(22B) C(2B) Z H(22B) H(23B) Y
H(23B) C(2B) Z H(23B) H(21B) Y
#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1A) C(1A) 1.7162(4) 1_555 1_555 yes
S(1B) C(1B) 1.7067(3) 1_555 1_555 yes
N(1A) N(2A) 1.4065(5) 1_555 1_555 yes
N(1A) H(11A) 1.001(10) 1_555 1_555 yes
N(1A) H(12A) 0.982(9) 1_555 1_555 yes
N(2A) C(1A) 1.3480(5) 1_555 1_555 yes
N(2A) H(2A) 0.977(10) 1_555 1_555 yes
N(3A) C(1A) 1.3255(4) 1_555 1_555 yes
N(3A) C(2A) 1.4476(5) 1_555 1_555 yes
N(3A) H(3A) 0.963(10) 1_555 1_555 yes
N(1B) N(2B) 1.4127(5) 1_555 1_555 yes
N(1B) H(11B) 0.994(9) 1_555 1_555 yes
N(1B) H(12B) 0.986(9) 1_555 1_555 yes
N(2B) C(1B) 1.3475(4) 1_555 1_555 yes
N(2B) H(2B) 0.975(9) 1_555 1_555 yes
N(3B) C(1B) 1.3321(4) 1_555 1_555 yes
N(3B) C(2B) 1.4521(5) 1_555 1_555 yes
N(3B) H(3B) 0.963(9) 1_555 1_555 yes
C(2A) H(21A) 1.084(12) 1_555 1_555 yes
C(2A) H(22A) 1.045(11) 1_555 1_555 yes
C(2A) H(23A) 1.086(12) 1_555 1_555 yes
C(2B) H(21B) 1.073(11) 1_555 1_555 yes
C(2B) H(22B) 1.065(11) 1_555 1_555 yes
C(2B) H(23B) 1.076(10) 1_555 1_555 yes
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H(11A) N(1A) H(12A) 108.8(8) 1_555 1_555 1_555 yes
N(2A) N(1A) H(11A) 106.4(5) 1_555 1_555 1_555 yes
N(2A) N(1A) H(12A) 108.0(6) 1_555 1_555 1_555 yes
N(1A) N(2A) C(1A) 119.35(3) 1_555 1_555 1_555 yes
N(1A) N(2A) H(2A) 120.9(5) 1_555 1_555 1_555 yes
C(1A) N(2A) H(2A) 119.8(5) 1_555 1_555 1_555 yes
C(1A) N(3A) C(2A) 125.32(3) 1_555 1_555 1_555 yes
C(1A) N(3A) H(3A) 115.1(6) 1_555 1_555 1_555 yes
C(2A) N(3A) H(3A) 119.5(6) 1_555 1_555 1_555 yes
H(11B) N(1B) H(12B) 105.2(7) 1_555 1_555 1_555 yes
N(2B) N(1B) H(11B) 109.3(5) 1_555 1_555 1_555 yes
N(2B) N(1B) H(12B) 106.4(5) 1_555 1_555 1_555 yes
N(1B) N(2B) C(1B) 120.49(3) 1_555 1_555 1_555 yes
N(1B) N(2B) H(2B) 117.6(5) 1_555 1_555 1_555 yes
C(1B) N(2B) H(2B) 120.4(6) 1_555 1_555 1_555 yes
C(1B) N(3B) C(2B) 123.31(3) 1_555 1_555 1_555 yes
C(1B) N(3B) H(3B) 116.6(11) 1_555 1_555 1_555 yes
C(2B) N(3B) H(3B) 120.1(11) 1_555 1_555 1_555 yes
S(1A) C(1A) N(2A) 118.29(3) 1_555 1_555 1_555 yes
S(1A) C(1A) N(3A) 124.59(3) 1_555 1_555 1_555 yes
N(2A) C(1A) N(3A) 117.12(3) 1_555 1_555 1_555 yes
N(3A) C(2A) H(21A) 107.5(6) 1_555 1_555 1_555 yes
N(3A) C(2A) H(22A) 110.0(6) 1_555 1_555 1_555 yes
N(3A) C(2A) H(23A) 109.8(6) 1_555 1_555 1_555 yes
H(21A) C(2A) H(22A) 110.8(9) 1_555 1_555 1_555 yes
H(21A) C(2A) H(23A) 109.8(9) 1_555 1_555 1_555 yes
H(22A) C(2A) H(23A) 109.0(9) 1_555 1_555 1_555 yes
S(1B) C(1B) N(2B) 119.37(3) 1_555 1_555 1_555 yes
S(1B) C(1B) N(3B) 123.38(3) 1_555 1_555 1_555 yes
N(2B) C(1B) N(3B) 117.24(3) 1_555 1_555 1_555 yes
N(3B) C(2B) H(21B) 107.0(6) 1_555 1_555 1_555 yes
N(3B) C(2B) H(22B) 110.1(6) 1_555 1_555 1_555 yes
N(3B) C(2B) H(23B) 107.7(5) 1_555 1_555 1_555 yes
H(21B) C(2B) H(22B) 118.4(8) 1_555 1_555 1_555 yes
H(21B) C(2B) H(23B) 107.1(8) 1_555 1_555 1_555 yes
H(22B) C(2B) H(23B) 106.0(8) 1_555 1_555 1_555 yes
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
H(2A) N(2A) C(1A) S(1A) -0.7(7) 1_555 1_555 1_555 1_555 yes
H(2A) N(2A) C(1A) N(3A) 178.9(7) 1_555 1_555 1_555 1_555 yes
N(1A) N(2A) C(1A) S(1A) -180.0(1) 1_555 1_555 1_555 1_555 yes
N(1A) N(2A) C(1A) N(3A) -0.4(1) 1_555 1_555 1_555 1_555 yes
C(2A) N(3A) C(1A) S(1A) -1.8(1) 1_555 1_555 1_555 1_555 yes
C(2A) N(3A) C(1A) N(2A) 178.65(4) 1_555 1_555 1_555 1_555 yes
H(3A) N(3A) C(1A) S(1A) -179.1(7) 1_555 1_555 1_555 1_555 yes
H(3A) N(3A) C(1A) N(2A) 1.4(7) 1_555 1_555 1_555 1_555 yes
C(1A) N(3A) C(2A) H(21A) 168.7(7) 1_555 1_555 1_555 1_555 yes
C(1A) N(3A) C(2A) H(22A) -70.5(7) 1_555 1_555 1_555 1_555 yes
C(1A) N(3A) C(2A) H(23A) 49.4(7) 1_555 1_555 1_555 1_555 yes
H(3A) N(3A) C(2A) H(21A) -14.2(10) 1_555 1_555 1_555 1_555 yes
H(3A) N(3A) C(2A) H(22A) 106.6(10) 1_555 1_555 1_555 1_555 yes
H(3A) N(3A) C(2A) H(23A) -133.5(10) 1_555 1_555 1_555 1_555 yes
H(11A) N(1A) N(2A) C(1A) -121.9(6) 1_555 1_555 1_555 1_555 yes
H(11A) N(1A) N(2A) H(2A) 58.9(9) 1_555 1_555 1_555 1_555 yes
H(12A) N(1A) N(2A) C(1A) 121.5(6) 1_555 1_555 1_555 1_555 yes
H(12A) N(1A) N(2A) H(2A) -57.8(9) 1_555 1_555 1_555 1_555 yes
H(2B) N(2B) C(1B) S(1B) 13.1(7) 1_555 1_555 1_555 1_555 yes
H(2B) N(2B) C(1B) N(3B) -167.6(7) 1_555 1_555 1_555 1_555 yes
N(1B) N(2B) C(1B) S(1B) 178.7(1) 1_555 1_555 1_555 1_555 yes
N(1B) N(2B) C(1B) N(3B) -2.0(1) 1_555 1_555 1_555 1_555 yes
C(2B) N(3B) C(1B) S(1B) -2.3(1) 1_555 1_555 1_555 1_555 yes
C(2B) N(3B) C(1B) N(2B) 178.4(1) 1_555 1_555 1_555 1_555 yes
H(3B) N(3B) C(1B) S(1B) -178.4(7) 1_555 1_555 1_555 1_555 yes
H(3B) N(3B) C(1B) N(2B) 2.3(7) 1_555 1_555 1_555 1_555 yes
C(1B) N(3B) C(2B) H(21B) -163.8(7) 1_555 1_555 1_555 1_555 yes
C(1B) N(3B) C(2B) H(22B) 66.2(7) 1_555 1_555 1_555 1_555 yes
C(1B) N(3B) C(2B) H(23B) -48.9(6) 1_555 1_555 1_555 1_555 yes
H(3B) N(3B) C(2B) H(21B) 12.1(9) 1_555 1_555 1_555 1_555 yes
H(3B) N(3B) C(2B) H(22B) -117.9(10) 1_555 1_555 1_555 1_555 yes
H(3B) N(3B) C(2B) H(23B) 127.0(9) 1_555 1_555 1_555 1_555 yes
H(11B) N(1B) N(2B) C(1B) -108.2(6) 1_555 1_555 1_555 1_555 yes
H(11B) N(1B) N(2B) H(2B) 57.8(9) 1_555 1_555 1_555 1_555 yes
H(12B) N(1B) N(2B) C(1B) 138.7(6) 1_555 1_555 1_555 1_555 yes
H(12B) N(1B) N(2B) H(2B) -55.3(9) 1_555 1_555 1_555 1_555 yes