#------------------------------------------------------------------------------
#$Date: 2016-03-24 13:58:10 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179647 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/00/4510049.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_4510049
loop_
_publ_author_name
'Sovago, Ioana'
'Gutmann, Matthias J'
'Hill, J Grant'
'Senn, Hans Martin'
'Thomas, Lynne H'
'Wilson, Chick C'
'Farrugia, Louis J'
_publ_section_title
;
 Experimental Electron Density and Neutron Diffraction Studies on the
 Polymorphs of Sulfathiazole.
;
_journal_issue                   3
_journal_name_full               'Crystal growth & design'
_journal_page_first              1227
_journal_page_last               1239
_journal_paper_doi               10.1021/cg401757z
_journal_volume                  14
_journal_year                    2014
_chemical_compound_source        'as described'
_chemical_formula_moiety         'C9 H9 N3 O2 S2'
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_chemical_formula_weight         255.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '16-Jul-07 T14:02:53-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 112.761(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4174(6)
_cell_length_b                   8.4911(3)
_cell_length_c                   15.4952(5)
_cell_measurement_reflns_used    9656
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      57.02
_cell_measurement_theta_min      4.91
_cell_measurement_wavelength     0.71073
_cell_volume                     2113.17(13)
_computing_cell_refinement       'SAINT V7.68A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       'φ or ω oscillation scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      -0.016683
_diffrn_orient_matrix_UB_12      0.101312
_diffrn_orient_matrix_UB_13      0.020163
_diffrn_orient_matrix_UB_21      -0.023073
_diffrn_orient_matrix_UB_22      -0.059898
_diffrn_orient_matrix_UB_23      0.037743
_diffrn_orient_matrix_UB_31      0.063947
_diffrn_orient_matrix_UB_32      0.004819
_diffrn_orient_matrix_UB_33      0.045226
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            513654
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         57.882
_diffrn_reflns_theta_min         1.268
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.334
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.57(4)
_refine_ls_extinction_expression
;
        Becker, P.J. & Coppens, P. (1974) Acta Cryst., A30, 129-153.
;
_refine_ls_extinction_method     'Becker-Coppens type 1 Lorentzian isotropic'
_refine_ls_goodness_of_fit_ref   1.989
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         25834
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.00004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s²(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0370
_reflns_number_gt                25229
_reflns_number_total             29858
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg401757z_si_002.cif
_cod_data_source_block           form_III_xd
_cod_depositor_comments
;Adding full bibliography for
 ./tmp-cod-update-bibliographies-29779/cifs/4510049.cif.
;
_cod_database_code               4510049
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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(11) C(111) X S(11) N(10) Y
S(12) C(11) X S(12) C(13) Y
S(21) C(211) X S(21) N(20) Y
S(22) C(21) X S(22) C(23) Y
O(11) S(11) Z O(11) N(10) Y
O(12) S(11) Z O(12) N(10) Y
O(21) S(21) Z O(21) N(20) Y
O(22) S(21) Z O(22) N(20) Y
N(10) C(11) X N(10) S(11) Y
N(11) C(114) Z N(11) C(113) Y
N(15) C(14) X N(15) C(11) Y
N(20) C(21) X N(20) S(21) Y
N(21) C(214) Z N(21) C(213) Y
N(25) C(24) X N(25) C(21) Y
C(11) N(15) X C(11) S(12) Y
C(13) S(12) X C(13) C(14) Y
C(14) C(13) X C(14) N(15) Y
C(111) C(116) X C(111) C(112) Y
C(112) C(111) X C(112) C(113) Y
C(113) C(112) X C(113) C(114) Y
C(114) C(113) X C(114) C(115) Y
C(115) C(114) X C(115) C(116) Y
C(116) C(115) X C(116) C(111) Y
C(21) N(25) X C(21) S(22) Y
C(23) S(22) X C(23) C(24) Y
C(24) C(23) X C(24) N(25) Y
C(211) C(216) X C(211) C(212) Y
C(212) C(211) X C(212) C(213) Y
C(213) C(212) X C(213) C(214) Y
C(214) C(213) X C(214) C(215) Y
C(215) C(214) X C(215) C(216) Y
C(216) C(215) X C(216) C(211) Y
H(11A) N(11) Z H(11A) H(11B) Y
H(11B) N(11) Z H(11B) H(11A) Y
H(13) C(13) Z H(13) C(14) Y
H(14) C(14) Z H(14) N(15) Y
H(15) N(15) Z H(15) C(11) Y
H(112) C(112) Z H(112) C(111) Y
H(113) C(113) Z H(113) C(112) Y
H(115) C(115) Z H(115) C(114) Y
H(116) C(116) Z H(116) C(115) Y
H(21A) N(21) Z H(21A) H(21B) Y
H(21B) N(21) Z H(21B) H(21A) Y
H(23) C(23) Z H(23) C(24) Y
H(24) C(24) Z H(24) N(25) Y
H(25) N(25) Z H(25) C(21) Y
H(212) C(212) Z H(212) C(211) Y
H(213) C(213) Z H(213) C(212) Y
H(215) C(215) Z H(215) C(214) Y
H(216) C(216) Z H(216) C(215) Y
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
S(11) 6.10(5) 0 0.000(12) -0.005(13) -0.013(12) 0.003(18) 0.029(16) -0.045(14)
-0.085(18) 0.054(14) 0.14(2) -0.425(18) -0.54(2) 0.087(18) -0.013(18) 0.373(17)
-0.122(17) 0.15(3) -0.01(3) -0.04(3) -0.08(3) 0.27(3) -0.07(3) 0.00(3) 0.19(3)
0.13(2) 0.977971 1.037823 1.037823 1.037823 1.037823 1.037823
S(12) 6.11(5) 0 -0.052(13) -0.031(16) -0.009(16) 0.07(2) -0.043(18) -0.006(16)
-0.131(18) 0.139(15) 0.02(2) -0.041(18) -0.078(19) -0.004(18) -0.003(19)
0.145(18) -0.148(18) 0.06(3) 0.01(3) -0.03(3) -0.02(3) 0.01(2) 0.02(3) 0.02(2)
0.14(2) 0.01(3) 1.015168 1.060682 1.060682 1.060682 1.060682 1.060682
S(21) 6.10(5) 0 0.000(12) -0.005(13) -0.013(12) 0.003(18) 0.029(16) -0.045(14)
-0.085(18) 0.054(14) 0.14(2) -0.425(18) -0.54(2) 0.087(18) -0.013(18) 0.373(17)
-0.122(17) 0.15(3) -0.01(3) -0.04(3) -0.08(3) 0.27(3) -0.07(3) 0.00(3) 0.19(3)
0.13(2) 0.977971 1.037823 1.037823 1.037823 1.037823 1.037823
S(22) 6.11(5) 0 -0.052(13) -0.031(16) -0.009(16) 0.07(2) -0.043(18) -0.006(16)
-0.131(18) 0.139(15) 0.02(2) -0.041(18) -0.078(19) -0.004(18) -0.003(19)
0.145(18) -0.148(18) 0.06(3) 0.01(3) -0.03(3) -0.02(3) 0.01(2) 0.02(3) 0.02(2)
0.14(2) 0.01(3) 1.015168 1.060682 1.060682 1.060682 1.060682 1.060682
O(11) 6.19(2) 0 -0.007(9) -0.019(9) -0.075(9) -0.031(8) 0.040(8) 0.028(8)
-0.037(9) 0.032(8) 0.007(7) 0.000(7) -0.002(7) 0.006(7) 0.003(7) -0.008(7)
0.012(7) 0 0 0 0 0 0 0 0 0 0.985571 1.061444 1.061444 1.061444 1.061444
1.061444
O(12) 6.15(2) 0 0.026(9) -0.006(8) -0.073(8) -0.067(8) 0.002(9) 0.054(8)
-0.031(9) -0.013(9) 0.008(7) 0.008(7) 0.003(7) 0.004(7) 0.004(7) -0.004(7)
-0.004(7) 0 0 0 0 0 0 0 0 0 0.985571 1.061444 1.061444 1.061444 1.061444
1.061444
O(21) 6.19(2) 0 -0.007(9) -0.019(9) -0.075(9) -0.031(8) 0.040(8) 0.028(8)
-0.037(9) 0.032(8) 0.007(7) 0.000(7) -0.002(7) 0.006(7) 0.003(7) -0.008(7)
0.012(7) 0 0 0 0 0 0 0 0 0 0.985571 1.061444 1.061444 1.061444 1.061444
1.061444
O(22) 6.15(2) 0 0.026(9) -0.006(8) -0.073(8) -0.067(8) 0.002(9) 0.054(8)
-0.031(9) -0.013(9) 0.008(7) 0.008(7) 0.003(7) 0.004(7) 0.004(7) -0.004(7)
-0.004(7) 0 0 0 0 0 0 0 0 0 0.985571 1.061444 1.061444 1.061444 1.061444
1.061444
N(10) 5.00(3) 0 -0.061(10) -0.118(10) -0.010(10) 0.012(9) -0.004(9) 0.023(9)
0.003(8) -0.007(9) 0.011(10) -0.010(9) 0.001(9) 0.005(9) 0.002(9) 0.061(8)
-0.015(9) 0 0 0 0 0 0 0 0 0 0.989398 1.017301 1.017301 1.017301 1.017301
1.017301
N(11) 4.97(3) 0 0.072(10) 0.041(10) -0.017(10) -0.043(10) -0.007(9) -0.038(9)
0.038(9) -0.025(9) 0.138(10) 0.015(9) 0.001(10) 0.051(9) 0.015(9) 0.048(9)
0.057(9) 0 0 0 0 0 0 0 0 0 0.993606 0.982218 0.982218 0.982218 0.982218
0.982218
N(15) 5.13(3) 0 -0.007(11) -0.013(12) -0.012(10) -0.063(10) 0.011(9) 0.011(9)
-0.014(10) -0.008(10) 0.015(11) -0.017(10) 0.003(10) 0.002(10) -0.011(10)
0.196(10) -0.039(10) 0 0 0 0 0 0 0 0 0 0.991461 0.946778 0.946778 0.946778
0.946778 0.946778
N(20) 5.00(3) 0 -0.061(10) -0.118(10) -0.010(10) 0.012(9) -0.004(9) 0.023(9)
0.003(8) -0.007(9) 0.011(10) -0.010(9) 0.001(9) 0.005(9) 0.002(9) 0.061(8)
-0.015(9) 0 0 0 0 0 0 0 0 0 0.989398 1.017301 1.017301 1.017301 1.017301
1.017301
N(21) 4.97(3) 0 0.072(10) 0.041(10) -0.017(10) -0.043(10) -0.007(9) -0.038(9)
0.038(9) -0.025(9) 0.138(10) 0.015(9) 0.001(10) 0.051(9) 0.015(9) 0.048(9)
0.057(9) 0 0 0 0 0 0 0 0 0 0.993606 0.982218 0.982218 0.982218 0.982218
0.982218
N(25) 5.13(3) 0 -0.007(11) -0.013(12) -0.012(10) -0.063(10) 0.011(9) 0.011(9)
-0.014(10) -0.008(10) 0.015(11) -0.017(10) 0.003(10) 0.002(10) -0.011(10)
0.196(10) -0.039(10) 0 0 0 0 0 0 0 0 0 0.991461 0.946778 0.946778 0.946778
0.946778 0.946778
C(11) 4.00(4) 0 -0.027(15) -0.056(13) 0.012(14) -0.231(12) -0.015(11) 0.016(12)
0.055(12) 0.114(12) 0.013(14) -0.035(13) 0.029(14) 0.000(14) -0.006(13)
0.316(14) -0.082(14) 0 0 0 0 0 0 0 0 0 0.999244 0.970705 0.970705 0.970705
0.970705 0.970705
C(13) 4.19(5) 0 -0.014(16) 0.048(17) 0.009(15) -0.139(15) 0.014(14) -0.029(13)
-0.042(14) -0.007(13) 0.017(17) 0.019(16) 0.012(16) 0.021(15) 0.025(15)
0.192(15) -0.058(15) 0 0 0 0 0 0 0 0 0 0.9926 1.015567 1.015567 1.015567
1.015567 1.015567
C(14) 4.05(5) 0 0.063(16) -0.048(15) 0.003(14) -0.174(14) 0.038(13) 0.006(12)
0.017(13) 0.113(14) -0.025(15) 0.055(15) 0.019(14) 0.020(14) -0.013(14)
0.260(15) -0.043(15) 0 0 0 0 0 0 0 0 0 0.993507 1.003613 1.003613 1.003613
1.003613 1.003613
C(111) 4.02(4) 0 0.022(14) 0.065(14) 0.030(13) -0.071(12) 0.036(11) -0.025(11)
0.026(12) -0.105(12) 0.004(14) -0.010(13) -0.018(13) -0.018(13) 0.013(13)
0.238(13) -0.018(14) 0 0 0 0 0 0 0 0 0 1.000611 0.990251 0.990251 0.990251
0.990251 0.990251
C(112) 4.19(4) 0 0.007(14) -0.001(14) -0.001(13) -0.167(12) 0.045(12) 0.031(12)
0.009(12) -0.032(12) 0.011(14) 0.029(13) 0.010(13) 0.004(13) 0.008(13)
0.239(13) -0.007(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652 0.988652
0.988652 0.988652
C(113) 4.29(4) 0 0.014(15) -0.002(13) 0.014(13) -0.148(12) -0.006(11) 0.061(11)
0.015(12) 0.008(12) 0.012(14) 0.026(13) 0.009(13) -0.018(13) -0.024(13)
0.252(13) -0.010(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652 0.988652
0.988652 0.988652
C(114) 4.11(4) 0 0.012(14) 0.066(14) -0.006(13) -0.164(12) -0.044(11) 0.029(12)
-0.007(12) -0.054(12) 0.003(14) 0.020(12) 0.021(13) -0.019(14) -0.021(13)
0.274(14) 0.014(14) 0 0 0 0 0 0 0 0 0 0.997394 0.9784 0.9784 0.9784 0.9784
0.9784
C(115) 4.12(4) 0 -0.022(14) 0.012(14) -0.006(14) -0.124(13) -0.047(12)
-0.028(11) 0.008(12) 0.003(12) 0.012(14) 0.015(13) 0.043(13) -0.009(13)
-0.006(13) 0.235(13) -0.014(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652
0.988652 0.988652 0.988652
C(116) 4.17(4) 0 0.017(14) 0.005(13) -0.007(13) -0.164(12) 0.006(11) -0.048(11)
0.002(12) 0.009(11) -0.011(14) -0.006(13) 0.014(13) -0.004(13) -0.005(13)
0.259(13) -0.024(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652 0.988652
0.988652 0.988652
C(21) 4.00(4) 0 -0.027(15) -0.056(13) 0.012(14) -0.231(12) -0.015(11) 0.016(12)
0.055(12) 0.114(12) 0.013(14) -0.035(13) 0.029(14) 0.000(14) -0.006(13)
0.316(14) -0.082(14) 0 0 0 0 0 0 0 0 0 0.999244 0.970705 0.970705 0.970705
0.970705 0.970705
C(23) 4.19(5) 0 -0.014(16) 0.048(17) 0.009(15) -0.139(15) 0.014(14) -0.029(13)
-0.042(14) -0.007(13) 0.017(17) 0.019(16) 0.012(16) 0.021(15) 0.025(15)
0.192(15) -0.058(15) 0 0 0 0 0 0 0 0 0 0.9926 1.015567 1.015567 1.015567
1.015567 1.015567
C(24) 4.05(5) 0 0.063(16) -0.048(15) 0.003(14) -0.174(14) 0.038(13) 0.006(12)
0.017(13) 0.113(14) -0.025(15) 0.055(15) 0.019(14) 0.020(14) -0.013(14)
0.260(15) -0.043(15) 0 0 0 0 0 0 0 0 0 0.993507 1.003613 1.003613 1.003613
1.003613 1.003613
C(211) 4.02(4) 0 0.022(14) 0.065(14) 0.030(13) -0.071(12) 0.036(11) -0.025(11)
0.026(12) -0.105(12) 0.004(14) -0.010(13) -0.018(13) -0.018(13) 0.013(13)
0.238(13) -0.018(14) 0 0 0 0 0 0 0 0 0 1.000611 0.990251 0.990251 0.990251
0.990251 0.990251
C(212) 4.19(4) 0 0.007(14) -0.001(14) -0.001(13) -0.167(12) 0.045(12) 0.031(12)
0.009(12) -0.032(12) 0.011(14) 0.029(13) 0.010(13) 0.004(13) 0.008(13)
0.239(13) -0.007(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652 0.988652
0.988652 0.988652
C(213) 4.29(4) 0 0.014(15) -0.002(13) 0.014(13) -0.148(12) -0.006(11) 0.061(11)
0.015(12) 0.008(12) 0.012(14) 0.026(13) 0.009(13) -0.018(13) -0.024(13)
0.252(13) -0.010(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652 0.988652
0.988652 0.988652
C(214) 4.11(4) 0 0.012(14) 0.066(14) -0.006(13) -0.164(12) -0.044(11) 0.029(12)
-0.007(12) -0.054(12) 0.003(14) 0.020(12) 0.021(13) -0.019(14) -0.021(13)
0.274(14) 0.014(14) 0 0 0 0 0 0 0 0 0 0.997394 0.9784 0.9784 0.9784 0.9784
0.9784
C(215) 4.12(4) 0 -0.022(14) 0.012(14) -0.006(14) -0.124(13) -0.047(12)
-0.028(11) 0.008(12) 0.003(12) 0.012(14) 0.015(13) 0.043(13) -0.009(13)
-0.006(13) 0.235(13) -0.014(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652
0.988652 0.988652 0.988652
C(216) 4.17(4) 0 0.017(14) 0.005(13) -0.007(13) -0.164(12) 0.006(11) -0.048(11)
0.002(12) 0.009(11) -0.011(14) -0.006(13) 0.014(13) -0.004(13) -0.005(13)
0.259(13) -0.024(13) 0 0 0 0 0 0 0 0 0 0.993318 0.988652 0.988652 0.988652
0.988652 0.988652
H(11A) 0.775(14) 0 -0.007(10) -0.010(9) 0.222(11) 0.120(16) 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 1.2131 1.2131 1.2131 1.2131 1.2131 1.2131
H(11B) 0.775(14) 0 -0.007(10) -0.010(9) 0.222(11) 0.120(16) 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 1.2131 1.2131 1.2131 1.2131 1.2131 1.2131
H(13) 0.85(3) 0 0.029(19) -0.030(17) 0.144(19) 0.07(3) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.187413 1.187413 1.187413 1.187413 1.187413 1.187413
H(14) 0.79(2) 0 -0.019(16) -0.058(15) 0.167(18) 0.06(3) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.187413 1.187413 1.187413 1.187413 1.187413 1.187413
H(15) 0.631(19) 0 -0.032(14) -0.019(14) 0.165(15) 0.09(2) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2131 1.2131 1.2131 1.2131 1.2131 1.2131
H(112) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(113) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(115) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(116) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(21A) 0.775(14) 0 -0.007(10) -0.010(9) 0.222(11) 0.120(16) 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 1.2131 1.2131 1.2131 1.2131 1.2131 1.2131
H(21B) 0.775(14) 0 -0.007(10) -0.010(9) 0.222(11) 0.120(16) 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 1.2131 1.2131 1.2131 1.2131 1.2131 1.2131
H(23) 0.85(3) 0 0.029(19) -0.030(17) 0.144(19) 0.07(3) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.187413 1.187413 1.187413 1.187413 1.187413 1.187413
H(24) 0.79(2) 0 -0.019(16) -0.058(15) 0.167(18) 0.06(3) 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 1.187413 1.187413 1.187413 1.187413 1.187413 1.187413
H(25) 0.631(19) 0 -0.032(14) -0.019(14) 0.165(15) 0.09(2) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.2131 1.2131 1.2131 1.2131 1.2131 1.2131
H(212) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(213) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(215) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
H(216) 0.843(11) 0 -0.006(7) -0.014(7) 0.149(8) 0.036(11) 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 1.198928 1.198928 1.198928 1.198928 1.198928 1.198928
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_symmetry_multiplicity
S(11) S 0.615552(15) 0.40092(3) 0.941823(16) 0.01 Uani 1 4
S(12) S 0.64383(2) 0.17590(4) 1.12367(2) 0.019 Uani 1 4
S(21) S 0.893747(15) 0.88014(3) 0.817739(16) 0.011 Uani 1 4
S(22) S 0.86136(3) 0.64836(4) 0.63890(2) 0.019 Uani 1 4
O(11) O 0.62201(2) 0.47933(4) 1.02736(2) 0.014 Uani 1 4
O(12) O 0.567543(19) 0.48165(4) 0.85522(2) 0.014 Uani 1 4
O(21) O 0.88821(2) 0.94969(4) 0.73009(2) 0.014 Uani 1 4
O(22) O 0.94285(2) 0.96254(4) 0.90254(2) 0.015 Uani 1 4
N(10) N 0.578242(18) 0.22724(3) 0.930639(19) 0.012 Uani 1 4
N(11) N 0.958139(17) 0.30461(3) 0.95170(2) 0.012 Uani 1 4
N(15) N 0.587744(19) -0.02360(3) 0.99261(2) 0.012 Uani 1 4
N(20) N 0.928221(17) 0.70281(3) 0.831411(18) 0.011 Uani 1 4
N(21) N 0.552315(18) 0.82534(4) 0.81789(2) 0.013 Uani 1 4
N(25) N 0.919775(18) 0.45112(3) 0.770536(19) 0.012 Uani 1 4
C(11) C 0.600316(18) 0.13240(4) 1.00426(2) 0.011 Uani 1 4
C(13) C 0.64377(3) -0.02266(5) 1.15211(3) 0.021 Uani 1 4
C(14) C 0.61157(2) -0.11145(4) 1.07404(3) 0.016 Uani 1 4
C(111) C 0.717414(17) 0.37590(3) 0.945928(18) 0.01 Uani 1 4
C(112) C 0.728847(18) 0.28742(4) 0.87561(2) 0.012 Uani 1 4
C(113) C 0.808534(19) 0.26613(4) 0.87758(2) 0.012 Uani 1 4
C(114) C 0.878006(17) 0.32992(3) 0.950627(18) 0.01 Uani 1 4
C(115) C 0.865536(17) 0.42063(4) 1.019644(19) 0.011 Uani 1 4
C(116) C 0.785441(17) 0.44280(4) 1.017580(18) 0.011 Uani 1 4
C(21) C 0.906460(18) 0.60689(3) 0.758261(19) 0.01 Uani 1 4
C(23) C 0.86045(3) 0.44954(5) 0.61147(3) 0.022 Uani 1 4
C(24) C 0.89438(3) 0.36175(4) 0.68957(2) 0.016 Uani 1 4
C(211) C 0.791607(18) 0.86410(3) 0.814183(18) 0.01 Uani 1 4
C(212) C 0.780307(19) 0.78945(4) 0.88900(2) 0.012 Uani 1 4
C(213) C 0.700935(19) 0.77805(4) 0.88930(2) 0.013 Uani 1 4
C(214) C 0.631754(18) 0.83897(3) 0.814702(19) 0.011 Uani 1 4
C(215) C 0.643960(18) 0.91537(4) 0.740865(19) 0.012 Uani 1 4
C(216) C 0.723835(18) 0.92731(4) 0.740599(19) 0.011 Uani 1 4
H(11A) H 1.002337 0.329373 1.016018 0.025 Uani 1 4
H(11B) H 0.967357 0.187419 0.93922 0.025 Uani 1 4
H(13) H 0.666642 -0.057722 1.224579 0.042 Uani 1 4
H(14) H 0.602765 -0.238825 1.066892 0.03 Uani 1 4
H(15) H 0.566829 -0.072267 0.924665 0.022 Uani 1 4
H(112) H 0.676067 0.235451 0.818166 0.026 Uani 1 4
H(113) H 0.816567 0.193876 0.823451 0.028 Uani 1 4
H(115) H 0.9194 0.469192 1.076308 0.024 Uani 1 4
H(116) H 0.778846 0.513673 1.072182 0.024 Uani 1 4
H(21A) H 0.506049 0.859767 0.757018 0.025 Uani 1 4
H(21B) H 0.543369 0.709578 0.832971 0.025 Uani 1 4
H(23) H 0.837453 0.408885 0.539877 0.043 Uani 1 4
H(24) H 0.904032 0.233744 0.699855 0.032 Uani 1 4
H(25) H 0.941242 0.403158 0.838082 0.022 Uani 1 4
H(212) H 0.832069 0.74028 0.947549 0.028 Uani 1 4
H(213) H 0.69584 0.72144 0.949928 0.026 Uani 1 4
H(215) H 0.59025 0.9603 0.683162 0.025 Uani 1 4
H(216) H 0.732357 0.98295 0.682252 0.024 Uani 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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(11) S(11) O(12) 116.26(3) 1_555 1_555 1_555 yes
O(11) S(11) N(10) 114.14(2) 1_555 1_555 1_555 yes
O(11) S(11) C(111) 107.55(2) 1_555 1_555 1_555 yes
O(12) S(11) N(10) 105.78(2) 1_555 1_555 1_555 yes
O(12) S(11) C(111) 107.60(2) 1_555 1_555 1_555 yes
N(10) S(11) C(111) 104.76(2) 1_555 1_555 1_555 yes
C(11) S(12) C(13) 91.20(2) 1_555 1_555 1_555 yes
O(21) S(21) O(22) 117.21(3) 1_555 1_555 1_555 yes
O(21) S(21) N(20) 113.07(2) 1_555 1_555 1_555 yes
O(21) S(21) C(211) 107.55(2) 1_555 1_555 1_555 yes
O(22) S(21) N(20) 105.99(2) 1_555 1_555 1_555 yes
O(22) S(21) C(211) 107.54(2) 1_555 1_555 1_555 yes
N(20) S(21) C(211) 104.66(2) 1_555 1_555 1_555 yes
C(21) S(22) C(23) 91.20(2) 1_555 1_555 1_555 yes
S(11) N(10) C(11) 119.87(2) 1_555 1_555 1_555 yes
C(114) N(11) H(11A) 110.57(3) 1_555 1_555 1_555 yes
C(114) N(11) H(11B) 111.64(3) 1_555 1_555 1_555 yes
H(11A) N(11) H(11B) 105.52(2) 1_555 1_555 1_555 yes
C(11) N(15) C(14) 115.66(3) 1_555 1_555 1_555 yes
C(11) N(15) H(15) 119.69(3) 1_555 1_555 1_555 yes
C(14) N(15) H(15) 124.34(3) 1_555 1_555 1_555 yes
S(21) N(20) C(21) 119.66(2) 1_555 1_555 1_555 yes
C(214) N(21) H(21A) 112.35(3) 1_555 1_555 1_555 yes
C(214) N(21) H(21B) 108.75(3) 1_555 1_555 1_555 yes
H(21A) N(21) H(21B) 110.32(3) 1_555 1_555 1_555 yes
C(21) N(25) C(24) 115.73(3) 1_555 1_555 1_555 yes
C(21) N(25) H(25) 119.95(3) 1_555 1_555 1_555 yes
C(24) N(25) H(25) 123.89(3) 1_555 1_555 1_555 yes
S(12) C(11) N(10) 130.21(3) 1_555 1_555 1_555 yes
S(12) C(11) N(15) 109.41(2) 1_555 1_555 1_555 yes
N(10) C(11) N(15) 120.35(3) 1_555 1_555 1_555 yes
S(12) C(13) C(14) 110.76(3) 1_555 1_555 1_555 yes
S(12) C(13) H(13) 119.64(4) 1_555 1_555 1_555 yes
C(14) C(13) H(13) 129.59(4) 1_555 1_555 1_555 yes
N(15) C(14) C(13) 112.97(3) 1_555 1_555 1_555 yes
N(15) C(14) H(14) 117.42(3) 1_555 1_555 1_555 yes
C(13) C(14) H(14) 129.61(3) 1_555 1_555 1_555 yes
S(11) C(111) C(112) 118.73(2) 1_555 1_555 1_555 yes
S(11) C(111) C(116) 120.88(2) 1_555 1_555 1_555 yes
C(112) C(111) C(116) 120.39(3) 1_555 1_555 1_555 yes
C(111) C(112) C(113) 119.66(2) 1_555 1_555 1_555 yes
C(111) C(112) H(112) 121.44(3) 1_555 1_555 1_555 yes
C(113) C(112) H(112) 118.89(3) 1_555 1_555 1_555 yes
C(112) C(113) C(114) 120.60(3) 1_555 1_555 1_555 yes
C(112) C(113) H(113) 118.74(3) 1_555 1_555 1_555 yes
C(114) C(113) H(113) 120.59(3) 1_555 1_555 1_555 yes
N(11) C(114) C(113) 119.45(3) 1_555 1_555 1_555 yes
N(11) C(114) C(115) 121.41(2) 1_555 1_555 1_555 yes
C(113) C(114) C(115) 119.12(3) 1_555 1_555 1_555 yes
C(114) C(115) C(116) 120.35(2) 1_555 1_555 1_555 yes
C(114) C(115) H(115) 118.97(3) 1_555 1_555 1_555 yes
C(116) C(115) H(115) 120.63(3) 1_555 1_555 1_555 yes
C(111) C(116) C(115) 119.84(3) 1_555 1_555 1_555 yes
C(111) C(116) H(116) 122.41(3) 1_555 1_555 1_555 yes
C(115) C(116) H(116) 117.74(2) 1_555 1_555 1_555 yes
S(22) C(21) N(20) 130.18(3) 1_555 1_555 1_555 yes
S(22) C(21) N(25) 109.35(2) 1_555 1_555 1_555 yes
N(20) C(21) N(25) 120.46(3) 1_555 1_555 1_555 yes
S(22) C(23) C(24) 110.98(3) 1_555 1_555 1_555 yes
S(22) C(23) H(23) 121.73(4) 1_555 1_555 1_555 yes
C(24) C(23) H(23) 127.24(4) 1_555 1_555 1_555 yes
N(25) C(24) C(23) 112.71(3) 1_555 1_555 1_555 yes
N(25) C(24) H(24) 115.61(3) 1_555 1_555 1_555 yes
C(23) C(24) H(24) 131.67(3) 1_555 1_555 1_555 yes
S(21) C(211) C(212) 118.18(2) 1_555 1_555 1_555 yes
S(21) C(211) C(216) 121.40(2) 1_555 1_555 1_555 yes
C(212) C(211) C(216) 120.40(3) 1_555 1_555 1_555 yes
C(211) C(212) C(213) 119.58(3) 1_555 1_555 1_555 yes
C(211) C(212) H(212) 121.93(3) 1_555 1_555 1_555 yes
C(213) C(212) H(212) 118.49(3) 1_555 1_555 1_555 yes
C(212) C(213) C(214) 120.63(3) 1_555 1_555 1_555 yes
C(212) C(213) H(213) 116.58(3) 1_555 1_555 1_555 yes
C(214) C(213) H(213) 122.79(3) 1_555 1_555 1_555 yes
N(21) C(214) C(213) 118.81(3) 1_555 1_555 1_555 yes
N(21) C(214) C(215) 121.88(3) 1_555 1_555 1_555 yes
C(213) C(214) C(215) 119.28(3) 1_555 1_555 1_555 yes
C(214) C(215) C(216) 120.14(2) 1_555 1_555 1_555 yes
C(214) C(215) H(215) 118.80(3) 1_555 1_555 1_555 yes
C(216) C(215) H(215) 121.02(3) 1_555 1_555 1_555 yes
C(211) C(216) C(215) 119.96(3) 1_555 1_555 1_555 yes
C(211) C(216) H(216) 120.42(3) 1_555 1_555 1_555 yes
C(215) C(216) H(216) 119.60(2) 1_555 1_555 1_555 yes
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(11) O(11) 1.4483(4) 1_555 1_555 yes
S(11) O(12) 1.4497(4) 1_555 1_555 yes
S(11) N(10) 1.5937(4) 1_555 1_555 yes
S(11) C(111) 1.7634(4) 1_555 1_555 yes
S(12) C(11) 1.7461(4) 1_555 1_555 yes
S(12) C(13) 1.7427(6) 1_555 1_555 yes
S(21) O(21) 1.4496(4) 1_555 1_555 yes
S(21) O(22) 1.4415(4) 1_555 1_555 yes
S(21) N(20) 1.6044(4) 1_555 1_555 yes
S(21) C(211) 1.7637(4) 1_555 1_555 yes
S(22) C(21) 1.7429(4) 1_555 1_555 yes
S(22) C(23) 1.7395(6) 1_555 1_555 yes
N(10) C(11) 1.3260(4) 1_555 1_555 yes
N(11) C(114) 1.4059(4) 1_555 1_555 yes
N(11) H(11A) 1.0180(3) 1_555 1_555 yes
N(11) H(11B) 1.0380(3) 1_555 1_555 yes
N(15) C(11) 1.3434(4) 1_555 1_555 yes
N(15) C(14) 1.3841(4) 1_555 1_555 yes
N(15) H(15) 1.0560(3) 1_555 1_555 yes
N(20) C(21) 1.3264(4) 1_555 1_555 yes
N(21) C(214) 1.4082(4) 1_555 1_555 yes
N(21) H(21A) 1.0180(3) 1_555 1_555 yes
N(21) H(21B) 1.0360(3) 1_555 1_555 yes
N(25) C(21) 1.3436(4) 1_555 1_555 yes
N(25) C(24) 1.3843(4) 1_555 1_555 yes
N(25) H(25) 1.0480(3) 1_555 1_555 yes
C(13) C(14) 1.3495(6) 1_555 1_555 yes
C(13) H(13) 1.0780(4) 1_555 1_555 yes
C(14) H(14) 1.0920(4) 1_555 1_555 yes
C(111) C(112) 1.3997(4) 1_555 1_555 yes
C(111) C(116) 1.3933(4) 1_555 1_555 yes
C(112) C(113) 1.3883(4) 1_555 1_555 yes
C(112) H(112) 1.0950(3) 1_555 1_555 yes
C(113) C(114) 1.4067(4) 1_555 1_555 yes
C(113) H(113) 1.0910(3) 1_555 1_555 yes
C(114) C(115) 1.4014(4) 1_555 1_555 yes
C(115) C(116) 1.3957(4) 1_555 1_555 yes
C(115) H(115) 1.0880(3) 1_555 1_555 yes
C(116) H(116) 1.0800(3) 1_555 1_555 yes
C(23) C(24) 1.3475(6) 1_555 1_555 yes
C(23) H(23) 1.0800(4) 1_555 1_555 yes
C(24) H(24) 1.1020(4) 1_555 1_555 yes
C(211) C(212) 1.4004(4) 1_555 1_555 yes
C(211) C(216) 1.3929(4) 1_555 1_555 yes
C(212) C(213) 1.3876(5) 1_555 1_555 yes
C(212) H(212) 1.0850(3) 1_555 1_555 yes
C(213) C(214) 1.4064(4) 1_555 1_555 yes
C(213) H(213) 1.0890(3) 1_555 1_555 yes
C(214) C(215) 1.4012(4) 1_555 1_555 yes
C(215) C(216) 1.3965(4) 1_555 1_555 yes
C(215) H(215) 1.0830(3) 1_555 1_555 yes
C(216) H(216) 1.0800(3) 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
O(11) S(11) N(10) C(11) -40.04(3) 1_555 1_555 1_555 1_555 yes
O(11) S(11) C(111) C(112) 173.19(3) 1_555 1_555 1_555 1_555 yes
O(11) S(11) C(111) C(116) -6.86(3) 1_555 1_555 1_555 1_555 yes
O(12) S(11) N(10) C(11) -169.13(3) 1_555 1_555 1_555 1_555 yes
O(12) S(11) C(111) C(112) -60.84(3) 1_555 1_555 1_555 1_555 yes
O(12) S(11) C(111) C(116) 119.10(3) 1_555 1_555 1_555 1_555 yes
C(111) S(11) N(10) C(11) 77.34(3) 1_555 1_555 1_555 1_555 yes
N(10) S(11) C(111) C(112) 51.40(3) 1_555 1_555 1_555 1_555 yes
N(10) S(11) C(111) C(116) -128.66(3) 1_555 1_555 1_555 1_555 yes
C(13) S(12) C(11) N(10) 178.71(4) 1_555 1_555 1_555 1_555 yes
C(13) S(12) C(11) N(15) 0.59(3) 1_555 1_555 1_555 1_555 yes
C(11) S(12) C(13) C(14) -0.59(3) 1_555 1_555 1_555 1_555 yes
C(11) S(12) C(13) H(13) -179.50(4) 1_555 1_555 1_555 1_555 yes
O(21) S(21) N(20) C(21) -37.08(3) 1_555 1_555 1_555 1_555 yes
O(21) S(21) C(211) C(212) 175.57(3) 1_555 1_555 1_555 1_555 yes
O(21) S(21) C(211) C(216) -6.17(3) 1_555 1_555 1_555 1_555 yes
O(22) S(21) N(20) C(21) -166.80(3) 1_555 1_555 1_555 1_555 yes
O(22) S(21) C(211) C(212) -57.35(3) 1_555 1_555 1_555 1_555 yes
O(22) S(21) C(211) C(216) 120.91(3) 1_555 1_555 1_555 1_555 yes
C(211) S(21) N(20) C(21) 79.68(3) 1_555 1_555 1_555 1_555 yes
N(20) S(21) C(211) C(212) 55.06(3) 1_555 1_555 1_555 1_555 yes
N(20) S(21) C(211) C(216) -126.67(3) 1_555 1_555 1_555 1_555 yes
C(23) S(22) C(21) N(20) -179.63(4) 1_555 1_555 1_555 1_555 yes
C(23) S(22) C(21) N(25) 1.41(3) 1_555 1_555 1_555 1_555 yes
C(21) S(22) C(23) C(24) -1.32(3) 1_555 1_555 1_555 1_555 yes
C(21) S(22) C(23) H(23) -178.83(4) 1_555 1_555 1_555 1_555 yes
S(11) N(10) C(11) S(12) 19.53(3) 1_555 1_555 1_555 1_555 yes
S(11) N(10) C(11) N(15) -162.53(4) 1_555 1_555 1_555 1_555 yes
H(11A) N(11) C(114) C(113) -164.01(4) 1_555 1_555 1_555 1_555 yes
H(11A) N(11) C(114) C(115) 17.53(3) 1_555 1_555 1_555 1_555 yes
H(11B) N(11) C(114) C(113) -46.87(3) 1_555 1_555 1_555 1_555 yes
H(11B) N(11) C(114) C(115) 134.68(4) 1_555 1_555 1_555 1_555 yes
C(14) N(15) C(11) S(12) -0.47(3) 1_555 1_555 1_555 1_555 yes
C(14) N(15) C(11) N(10) -178.81(4) 1_555 1_555 1_555 1_555 yes
C(11) N(15) C(14) C(13) 0.03(3) 1_555 1_555 1_555 1_555 yes
C(11) N(15) C(14) H(14) -179.35(5) 1_555 1_555 1_555 1_555 yes
H(15) N(15) C(11) S(12) -174.42(4) 1_555 1_555 1_555 1_555 yes
H(15) N(15) C(11) N(10) 7.25(3) 1_555 1_555 1_555 1_555 yes
H(15) N(15) C(14) C(13) 173.66(5) 1_555 1_555 1_555 1_555 yes
H(15) N(15) C(14) H(14) -5.72(3) 1_555 1_555 1_555 1_555 yes
S(21) N(20) C(21) S(22) 15.09(3) 1_555 1_555 1_555 1_555 yes
S(21) N(20) C(21) N(25) -166.05(4) 1_555 1_555 1_555 1_555 yes
H(21A) N(21) C(214) C(213) -172.40(4) 1_555 1_555 1_555 1_555 yes
H(21A) N(21) C(214) C(215) 9.52(3) 1_555 1_555 1_555 1_555 yes
H(21B) N(21) C(214) C(213) -49.99(3) 1_555 1_555 1_555 1_555 yes
H(21B) N(21) C(214) C(215) 131.93(4) 1_555 1_555 1_555 1_555 yes
C(24) N(25) C(21) S(22) -1.22(3) 1_555 1_555 1_555 1_555 yes
C(24) N(25) C(21) N(20) 179.71(4) 1_555 1_555 1_555 1_555 yes
C(21) N(25) C(24) C(23) 0.23(3) 1_555 1_555 1_555 1_555 yes
C(21) N(25) C(24) H(24) -178.64(5) 1_555 1_555 1_555 1_555 yes
H(25) N(25) C(21) S(22) -174.03(4) 1_555 1_555 1_555 1_555 yes
H(25) N(25) C(21) N(20) 6.90(3) 1_555 1_555 1_555 1_555 yes
H(25) N(25) C(24) C(23) 172.73(5) 1_555 1_555 1_555 1_555 yes
H(25) N(25) C(24) H(24) -6.15(3) 1_555 1_555 1_555 1_555 yes
S(12) C(13) C(14) N(15) 0.43(3) 1_555 1_555 1_555 1_555 yes
S(12) C(13) C(14) H(14) 179.72(6) 1_555 1_555 1_555 1_555 yes
H(13) C(13) C(14) N(15) 179.21(7) 1_555 1_555 1_555 1_555 yes
H(13) C(13) C(14) H(14) -1.51(4) 1_555 1_555 1_555 1_555 yes
S(11) C(111) C(112) C(113) -179.93(4) 1_555 1_555 1_555 1_555 yes
S(11) C(111) C(112) H(112) 0.88(2) 1_555 1_555 1_555 1_555 yes
S(11) C(111) C(116) C(115) 179.64(4) 1_555 1_555 1_555 1_555 yes
S(11) C(111) C(116) H(116) -1.19(2) 1_555 1_555 1_555 1_555 yes
C(116) C(111) C(112) C(113) 0.13(3) 1_555 1_555 1_555 1_555 yes
C(112) C(111) C(116) C(115) -0.42(3) 1_555 1_555 1_555 1_555 yes
C(116) C(111) C(112) H(112) -179.06(4) 1_555 1_555 1_555 1_555 yes
C(112) C(111) C(116) H(116) 178.75(4) 1_555 1_555 1_555 1_555 yes
C(111) C(112) C(113) C(114) 1.33(3) 1_555 1_555 1_555 1_555 yes
C(111) C(112) C(113) H(113) 178.16(4) 1_555 1_555 1_555 1_555 yes
H(112) C(112) C(113) C(114) -179.46(4) 1_555 1_555 1_555 1_555 yes
H(112) C(112) C(113) H(113) -2.64(3) 1_555 1_555 1_555 1_555 yes
C(112) C(113) C(114) N(11) 179.04(4) 1_555 1_555 1_555 1_555 yes
C(112) C(113) C(114) C(115) -2.46(3) 1_555 1_555 1_555 1_555 yes
H(113) C(113) C(114) N(11) 2.27(3) 1_555 1_555 1_555 1_555 yes
H(113) C(113) C(114) C(115) -179.23(4) 1_555 1_555 1_555 1_555 yes
N(11) C(114) C(115) C(116) -179.38(4) 1_555 1_555 1_555 1_555 yes
N(11) C(114) C(115) H(115) -1.93(3) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) C(116) 2.16(3) 1_555 1_555 1_555 1_555 yes
C(113) C(114) C(115) H(115) 179.61(4) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) C(111) -0.74(3) 1_555 1_555 1_555 1_555 yes
C(114) C(115) C(116) H(116) -179.95(4) 1_555 1_555 1_555 1_555 yes
H(115) C(115) C(116) C(111) -178.15(4) 1_555 1_555 1_555 1_555 yes
H(115) C(115) C(116) H(116) 2.64(2) 1_555 1_555 1_555 1_555 yes
S(22) C(23) C(24) N(25) 0.88(3) 1_555 1_555 1_555 1_555 yes
S(22) C(23) C(24) H(24) 179.52(6) 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(24) N(25) 178.22(7) 1_555 1_555 1_555 1_555 yes
H(23) C(23) C(24) H(24) -3.14(4) 1_555 1_555 1_555 1_555 yes
S(21) C(211) C(212) C(213) 178.57(4) 1_555 1_555 1_555 1_555 yes
S(21) C(211) C(212) H(212) -1.07(2) 1_555 1_555 1_555 1_555 yes
S(21) C(211) C(216) C(215) -178.70(4) 1_555 1_555 1_555 1_555 yes
S(21) C(211) C(216) H(216) 2.94(2) 1_555 1_555 1_555 1_555 yes
C(216) C(211) C(212) C(213) 0.29(3) 1_555 1_555 1_555 1_555 yes
C(212) C(211) C(216) C(215) -0.47(3) 1_555 1_555 1_555 1_555 yes
C(216) C(211) C(212) H(212) -179.35(5) 1_555 1_555 1_555 1_555 yes
C(212) C(211) C(216) H(216) -178.84(4) 1_555 1_555 1_555 1_555 yes
C(211) C(212) C(213) C(214) 0.80(3) 1_555 1_555 1_555 1_555 yes
C(211) C(212) C(213) H(213) -178.55(4) 1_555 1_555 1_555 1_555 yes
H(212) C(212) C(213) C(214) -179.55(5) 1_555 1_555 1_555 1_555 yes
H(212) C(212) C(213) H(213) 1.10(3) 1_555 1_555 1_555 1_555 yes
C(212) C(213) C(214) N(21) -179.82(4) 1_555 1_555 1_555 1_555 yes
C(212) C(213) C(214) C(215) -1.69(3) 1_555 1_555 1_555 1_555 yes
H(213) C(213) C(214) N(21) -0.51(3) 1_555 1_555 1_555 1_555 yes
H(213) C(213) C(214) C(215) 177.62(5) 1_555 1_555 1_555 1_555 yes
N(21) C(214) C(215) C(216) 179.57(4) 1_555 1_555 1_555 1_555 yes
N(21) C(214) C(215) H(215) -2.89(3) 1_555 1_555 1_555 1_555 yes
C(213) C(214) C(215) C(216) 1.50(3) 1_555 1_555 1_555 1_555 yes
C(213) C(214) C(215) H(215) 179.04(4) 1_555 1_555 1_555 1_555 yes
C(214) C(215) C(216) C(211) -0.44(3) 1_555 1_555 1_555 1_555 yes
C(214) C(215) C(216) H(216) 177.94(4) 1_555 1_555 1_555 1_555 yes
H(215) C(215) C(216) C(211) -177.92(4) 1_555 1_555 1_555 1_555 yes
H(215) C(215) C(216) H(216) 0.46(3) 1_555 1_555 1_555 1_555 yes
#BEGIN Loops that were not found in dictionaries:
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_333
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_123
S(11) 0.000006(3) 0.00006(3) -0.000014(4) 0.000005(3) 0.000001(6)
-0.0000027(19) -0.000007(2) -0.000014(6) 0.000003(4) 0.000003(2)
S(12) 0.000000(7) 0.00015(4) -0.000024(5) 0.000018(6) -0.000020(10)
-0.000050(3) -0.000013(3) -0.000042(9) 0.000009(5) 0.000030(4)
S(21) -0.000002(3) -0.00005(2) -0.000008(4) -0.000006(3) 0.000007(6)
0.0000006(19) -0.000006(2) -0.000010(6) 0.000001(4) -0.000001(2)
S(22) 0.000078(7) 0.00003(4) 0.000011(5) 0.000003(6) 0.000026(10) 0.000066(3)
0.000008(3) 0.000028(8) 0.000004(5) 0.000015(3)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_3333
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
S(11) 0.0000022(9) 0.000313(15) 0.0000044(14) 0.0000008(8) 0.000003(3)
-0.0000009(6) -0.0000023(7) 0.000002(4) 0.0000028(11) 0.0000031(12)
-0.0000006(5) 0.0000091(14) 0.0000004(5) 0.0000026(10) 0.0000008(6)
S(12) -0.000009(2) 0.00022(2) 0.0000079(18) 0.0000003(18) 0.000007(6)
-0.0000018(12) -0.0000002(10) -0.000015(5) 0.0000011(15) 0.000005(2)
0.0000001(9) 0.000011(2) 0.0000003(10) 0.0000050(16) 0.0000020(9)
S(21) 0.0000034(10) 0.000278(15) 0.0000034(14) -0.0000003(9) -0.000003(3)
-0.0000020(6) -0.0000018(7) -0.000002(4) 0.0000003(11) 0.0000099(12)
-0.0000013(5) 0.0000071(14) 0.0000004(5) 0.0000026(9) 0.0000003(6)
S(22) -0.000011(2) 0.00028(2) 0.0000020(16) -0.0000055(19) -0.000007(6)
-0.0000035(12) -0.0000027(10) 0.000011(5) -0.0000002(14) 0.000011(2)
-0.0000011(8) 0.0000064(18) -0.0000003(10) 0.0000038(16) -0.0000010(9)
#END Loops that were not found in dictionaries
