#------------------------------------------------------------------------------
#$Date: 2024-09-21 05:24:14 +0300 (Sat, 21 Sep 2024) $
#$Revision: 294840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023251
loop_
_publ_author_name
'Albert A. M., Dharani'
'Nagaraj, Achyuta'
'Somarathinam, Kanagasabai'
'Vinayagam, Pavunkumar'
'Arasambattu K., Mohanakrishnan'
'Kothandan, Gugan'
_publ_section_title
;
Crystal structure and Hirshfeld surface analysis of
(E)-N-(2-styrylphenyl)benzenesulfonamide
;
_journal_coeditor_code NX2013
_journal_issue 10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024008892
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C20 H17 N O2 S'
_chemical_formula_moiety 'C20 H17 N O2 S'
_chemical_formula_sum 'C20 H17 N O2 S'
_chemical_formula_weight 335.40
_chemical_name_common
;
(E)-N-(2-Styrylphenyl)benzenesulfonamide
;
_chemical_name_systematic
;
N-{2-[(E)-2-Phenylethenyl]phenyl}benzenesulfonamide
;
_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'
_atom_sites_solution_hydrogens mixed
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 107.5050(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 13.73200(10)
_cell_length_b 8.24750(10)
_cell_length_c 15.5387(2)
_cell_measurement_reflns_used 18551
_cell_measurement_temperature 100.01(10)
_cell_measurement_theta_max 77.5640
_cell_measurement_theta_min 5.0930
_cell_volume 1678.33(3)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2019/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 100.01(10)
_diffrn_detector 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at home/near, HyPix'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0390
_diffrn_reflns_av_unetI/netI 0.0177
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_k_min -10
_diffrn_reflns_limit_l_max 19
_diffrn_reflns_limit_l_min -19
_diffrn_reflns_number 37664
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 77.716
_diffrn_reflns_theta_min 3.375
_diffrn_source 'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu 1.802
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.560
_exptl_absorpt_correction_type gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour 'clear intense colourless'
_exptl_crystal_density_diffrn 1.327
_exptl_crystal_description block
_exptl_crystal_F_000 704
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.14
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.359
_refine_diff_density_min -0.463
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.073
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 221
_refine_ls_number_reflns 3562
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.073
_refine_ls_R_factor_all 0.0329
_refine_ls_R_factor_gt 0.0316
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+0.6550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0834
_refine_ls_wR_factor_ref 0.0844
_reflns_number_gt 3380
_reflns_number_total 3562
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file nx2013.cif
_cod_data_source_block I
_cod_database_code 2023251
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.703
_shelx_estimated_absorpt_t_max 0.840
_shelx_hkl_file
;
0 0 -2 971.82 31.28
0 0 -3 0.29 0.37
0 0 3 0.29 0.44
0 0 -4 1895.90 61.87
0 0 4 1947.68 61.94
0 0 -5 1.60 0.81
0 0 -5 0.17 0.43
0 0 5 1.03 0.63
0 0 6 3129.89 99.16
0 0 -6 3043.21 99.37
0 0 -6 3044.83 98.88
0 0 6 2996.20 98.31
0 0 -7 -0.31 0.71
0 0 7 -0.32 0.68
0 0 7 0.52 0.66
0 0 -7 0.35 0.75
0 0 7 -0.31 0.77
0 0 8 190.08 10.10
0 0 8 195.54 10.08
0 0 -8 167.68 10.04
0 0 9 0.45 0.74
0 0 9 -0.43 0.71
0 0 -9 0.50 0.95
0 0 -9 -0.47 0.78
0 0 10 239.16 13.13
0 0 -10 232.45 13.30
0 0 -10 224.65 13.43
0 0 10 239.51 12.97
0 0 11 -0.58 0.79
0 0 -11 0.63 1.20
0 0 -11 1.24 1.56
0 0 -11 -0.55 0.74
0 0 -11 -0.66 1.41
0 0 11 -0.57 1.09
0 0 12 926.27 34.66
0 0 12 908.62 30.24
0 0 -12 873.52 34.96
0 0 12 899.61 34.67
0 0 -12 982.38 36.58
0 0 -12 922.04 35.34
0 0 -12 901.69 29.97
0 0 13 1.32 0.89
0 0 -13 -0.79 1.50
0 0 13 0.67 0.91
0 0 13 -0.68 1.44
0 0 -13 -0.74 1.57
0 0 -13 0.31 0.73
0 0 14 86.16 5.98
0 0 14 79.93 5.79
0 0 -14 70.67 7.76
0 0 14 84.63 7.91
0 0 -14 83.98 8.36
0 0 14 79.39 5.69
0 0 14 73.11 5.57
0 0 15 -0.30 0.92
0 0 -15 -0.74 1.21
0 0 15 -0.32 1.09
0 0 15 -0.31 0.84
0 0 -15 -0.68 2.15
0 0 15 -0.96 0.74
0 0 16 0.27 0.76
0 0 -16 0.29 0.91
0 0 16 0.51 0.77
0 0 16 0.81 0.96
0 0 16 0.80 0.76
0 0 17 0.21 0.69
0 0 17 0.20 0.60
0 0 -17 0.22 0.63
0 0 17 -0.17 0.59
0 0 -18 82.24 4.26
0 0 18 83.20 4.00
0 -1 0 11.49 0.93
0 -1 0 11.46 0.93
0 1 -1 1576.64 50.24
0 1 -1 1571.02 50.36
0 -1 1 1635.58 50.49
0 -1 1 1606.68 50.36
0 -1 -1 1617.80 50.25
0 1 -1 1551.38 50.21
0 1 1 1577.65 50.11
0 1 1 1567.20 49.69
0 -1 -1 1541.65 49.69
0 1 -2 996.30 32.60
0 1 -2 1007.65 33.01
0 1 -2 1013.89 32.61
0 -1 -2 1012.34 32.58
0 -1 2 1010.01 32.60
0 1 2 1012.15 32.55
0 1 2 1037.45 32.65
0 1 -2 1016.30 33.11
0 -1 -2 995.04 32.74
0 1 -3 1112.07 38.06
0 1 -3 1158.09 37.20
0 -1 3 1127.99 37.19
0 1 -3 1134.19 37.99
0 -1 -3 1165.20 37.17
0 1 3 1206.98 37.28
0 -1 3 1160.76 38.19
0 1 3 1154.04 37.11
0 1 -3 1186.24 37.21
0 1 -3 1177.50 38.46
0 -1 -3 1140.38 38.01
0 1 -4 122.57 5.87
0 -1 4 126.81 6.08
0 1 4 127.72 4.94
0 1 -4 133.42 6.14
0 1 -4 117.69 4.83
0 1 4 129.29 4.82
0 1 -4 134.63 4.91
0 -1 -4 136.11 6.25
0 1 -4 135.49 6.55
0 1 -4 142.07 6.01
0 1 5 135.80 4.95
0 1 -5 127.49 4.90
0 1 5 140.91 4.89
0 1 -5 139.96 4.93
0 -1 5 150.04 6.98
0 -1 5 142.28 7.13
0 1 -5 134.88 7.16
0 -1 -5 148.68 7.15
0 1 -5 140.69 6.48
0 1 -5 137.04 6.95
0 -1 6 1310.86 45.35
0 1 -6 1292.15 44.80
0 -1 -6 1439.57 46.88
0 1 -6 1333.45 45.26
0 1 -6 1325.70 45.82
0 1 -6 1332.60 46.26
0 -1 6 1326.45 45.66
0 1 6 1414.92 45.61
0 -1 6 1328.70 45.93
0 -1 -6 1313.13 46.09
0 -1 7 82.41 5.77
0 1 -7 93.07 6.20
0 -1 -7 91.35 6.60
0 1 -7 93.71 6.52
0 1 -7 91.37 5.45
0 1 -7 84.06 5.64
0 1 7 95.29 5.96
0 -1 7 87.06 6.13
0 -1 7 88.51 5.97
0 -1 8 344.35 16.01
0 -1 -8 385.39 17.66
0 1 -8 353.32 15.13
0 1 -8 383.12 17.48
0 1 -8 374.47 15.94
0 1 -8 358.13 16.48
0 1 -8 387.74 17.36
0 -1 8 396.98 16.88
0 -1 8 355.02 16.01
0 1 8 349.87 15.85
0 -1 9 307.20 14.35
0 -1 9 297.59 14.75
0 1 9 293.32 14.13
0 1 -9 283.90 13.81
0 1 -9 308.53 14.99
0 -1 -9 305.73 15.01
0 1 -9 309.77 15.79
0 -1 9 287.17 14.28
0 -1 -9 284.18 14.87
0 1 -9 280.82 14.55
0 1 10 35.43 4.28
0 -1 10 32.47 4.17
0 -1 -10 35.03 4.41
0 -1 10 33.25 4.55
0 1 -10 45.18 4.70
0 1 -10 45.08 5.58
0 -1 10 39.81 4.74
0 1 10 37.59 4.51
0 1 -10 34.11 4.54
0 -1 -10 35.83 4.84
0 1 11 6.09 2.05
0 -1 11 8.12 2.38
0 1 -11 9.73 2.94
0 -1 -11 3.51 1.77
0 1 -11 4.14 1.79
0 -1 -11 4.64 2.00
0 -1 -11 6.02 1.50
0 1 11 2.89 1.56
0 -1 11 10.51 2.67
0 1 -11 7.78 2.40
0 -1 -12 206.73 10.47
0 1 -12 229.19 15.14
0 -1 12 219.91 13.86
0 -1 -12 203.29 13.19
0 1 -12 202.36 13.89
0 1 12 210.33 13.01
0 1 12 232.17 10.69
0 -1 12 205.87 10.36
0 1 12 215.85 13.37
0 1 -12 213.66 13.87
0 -1 -12 202.95 13.64
0 1 -12 223.36 13.68
0 1 -13 26.82 4.51
0 -1 -13 32.15 5.16
0 1 13 34.48 3.57
0 -1 13 39.28 3.83
0 1 13 31.65 4.78
0 1 -13 33.73 5.31
0 -1 13 41.80 5.71
0 1 -13 34.93 5.44
0 1 -13 19.71 4.47
0 -1 -13 42.25 3.99
0 1 14 109.11 9.26
0 -1 -14 101.67 9.40
0 -1 14 114.38 6.98
0 1 14 115.15 6.98
0 1 -14 97.67 9.35
0 1 -14 91.55 9.23
0 -1 14 104.72 9.41
0 -1 14 118.00 7.37
0 -1 14 116.99 7.22
0 -1 -14 110.26 6.89
0 1 -14 116.49 9.58
0 -1 -14 104.18 9.50
0 1 15 9.41 2.00
0 -1 -15 7.25 1.85
0 1 15 13.83 3.12
0 1 15 8.49 1.80
0 -1 -15 10.58 3.23
0 1 -15 14.55 3.14
0 -1 -15 9.63 2.79
0 1 -15 9.80 2.88
0 -1 15 8.69 1.90
0 -1 15 8.59 1.93
0 -1 15 5.28 1.50
0 -1 16 100.42 6.05
0 1 16 108.01 6.29
0 -1 16 123.54 6.75
0 1 -16 109.25 6.33
0 1 16 104.41 6.15
0 -1 -16 104.78 6.48
0 -1 -16 102.91 6.01
0 1 16 107.23 6.24
0 1 17 67.33 4.25
0 -1 17 64.26 4.25
0 -1 -17 65.66 3.97
0 1 17 69.38 4.17
0 -1 -17 65.68 4.32
0 1 -17 63.92 4.04
0 1 17 70.35 4.21
0 -1 18 3.95 0.83
0 -1 -18 4.44 0.93
0 1 18 3.55 0.88
0 2 0 2716.83 86.30
0 -2 0 2672.44 86.23
0 -2 1 1055.78 35.26
0 2 -1 1073.29 35.31
0 -2 -1 1063.11 35.46
0 2 1 1079.30 35.08
0 2 -1 1048.60 34.15
0 2 -2 2056.65 67.83
0 -2 -2 2130.27 67.83
0 2 -2 2092.63 68.18
0 -2 2 2088.12 67.86
0 -2 2 2107.74 68.14
0 2 2 2158.14 68.01
0 2 -2 2132.58 67.93
0 2 2 2105.71 67.74
0 -2 -2 2107.17 66.67
0 2 -2 2081.91 67.43
0 2 -3 0.98 0.64
0 -2 -3 1.14 0.55
0 -2 3 1.64 0.62
0 2 -3 0.94 0.65
0 2 3 1.55 0.57
0 2 -3 1.18 0.65
0 2 -3 0.30 0.45
0 -2 -3 2.07 0.61
0 2 -3 0.84 0.58
0 -2 4 101.07 5.86
0 2 -4 97.61 4.81
0 2 -4 101.56 5.47
0 2 4 94.13 4.62
0 2 4 97.53 4.87
0 2 -4 88.53 5.41
0 2 -4 96.32 5.47
0 2 -4 99.22 4.84
0 2 -4 106.30 5.62
0 -2 -4 96.00 4.95
0 -2 5 455.40 18.78
0 -2 5 501.04 19.11
0 2 5 476.07 17.07
0 2 5 484.35 16.79
0 2 -5 447.75 18.44
0 2 -5 500.34 18.80
0 -2 -5 490.83 18.03
0 2 6 1039.55 34.97
0 -2 6 1032.47 36.14
0 2 -6 909.30 35.28
0 2 6 963.12 35.26
0 -2 -6 1020.23 36.06
0 2 -6 1051.41 34.85
0 -2 -6 950.79 34.97
0 2 -6 1036.07 35.68
0 2 -6 994.35 35.91
0 2 7 500.43 19.55
0 -2 7 487.58 20.50
0 2 -7 468.14 20.09
0 2 -7 506.02 19.27
0 2 -7 479.18 20.09
0 -2 -7 506.03 20.02
0 2 -7 496.28 20.78
0 2 7 505.93 20.11
0 -2 -7 491.15 20.70
0 -2 8 8.40 2.09
0 2 8 5.79 1.51
0 -2 -8 4.55 1.54
0 2 -8 3.99 1.39
0 2 -8 7.29 1.88
0 2 -8 5.08 1.40
0 -2 -8 5.85 1.98
0 2 8 5.69 1.65
0 -2 9 12.89 2.88
0 -2 9 16.46 3.01
0 -2 -9 12.78 2.60
0 2 -9 15.80 2.63
0 2 -9 20.57 3.52
0 2 -9 11.00 2.47
0 -2 -9 15.92 3.09
0 2 9 15.92 2.82
0 -2 -10 -0.30 0.86
0 2 10 0.28 0.66
0 2 -10 1.15 1.09
0 2 -10 0.68 0.91
0 2 -10 0.94 0.90
0 2 -10 -0.58 0.95
0 -2 10 1.15 1.22
0 -2 10 0.61 0.82
0 2 -11 499.24 23.79
0 -2 11 542.74 24.67
0 -2 11 477.99 23.26
0 2 11 523.49 20.14
0 -2 11 503.89 20.14
0 -2 -11 517.45 20.53
0 2 -11 576.02 26.04
0 -2 -11 509.98 24.64
0 -2 -12 42.50 6.10
0 -2 -12 41.37 4.06
0 2 12 39.26 3.82
0 2 12 37.06 3.73
0 2 -12 46.99 6.41
0 -2 12 40.19 5.66
0 2 -12 36.06 5.31
0 -2 13 2.69 1.32
0 2 13 3.92 1.32
0 -2 -13 2.53 1.09
0 -2 -13 5.57 2.51
0 -2 13 4.54 2.04
0 -2 13 7.10 1.73
0 2 13 2.34 1.24
0 -2 13 4.67 1.68
0 -2 13 3.10 1.23
0 -2 -13 4.13 1.97
0 2 13 3.30 1.45
0 2 -13 5.92 2.12
0 2 13 4.04 2.22
0 2 -13 4.44 2.39
0 -2 -13 3.94 1.49
0 -2 14 34.86 3.69
0 -2 14 35.90 3.74
0 -2 -14 32.82 4.86
0 2 14 39.63 3.81
0 -2 -14 38.01 4.07
0 2 -14 35.54 5.56
0 2 14 28.40 4.79
0 2 -14 36.66 5.43
0 2 14 32.94 3.60
0 -2 14 38.42 3.82
0 2 14 36.25 3.47
0 -2 14 31.92 3.79
0 -2 -14 42.08 3.78
0 -2 14 42.84 5.86
0 -2 -14 37.90 5.62
0 -2 -15 30.12 3.21
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0 -2 15 27.11 2.97
0 2 15 27.26 3.10
0 2 -15 28.66 4.71
0 2 15 25.40 2.91
0 -2 -15 21.06 2.99
0 -2 15 28.98 3.13
0 -2 15 26.08 3.08
0 2 16 2.14 1.09
0 -2 -16 4.51 1.32
0 2 16 4.84 1.22
0 -2 -16 4.39 1.25
0 -2 16 3.62 1.30
0 2 16 1.98 1.06
0 -2 16 3.32 1.06
0 -2 17 0.20 0.77
0 2 17 0.35 0.72
0 -2 17 0.21 0.74
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0 -2 -17 0.63 0.64
0 -2 -17 -0.21 0.73
0 -2 -17 0.34 0.63
0 2 18 1.08 0.54
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0 -2 -18 0.17 0.32
0 -2 -18 0.64 0.46
0 -2 18 0.50 0.48
0 3 0 1.21 0.77
0 3 0 -0.23 0.64
0 -3 0 2.35 0.98
0 -3 0 0.23 0.49
0 3 0 0.24 0.69
0 3 0 0.22 0.47
0 3 -1 2.85 0.99
0 3 1 6.01 1.28
0 3 1 2.19 0.81
0 3 -1 5.20 1.21
0 3 1 5.63 1.24
0 -3 1 3.52 1.00
0 3 1 2.91 0.90
0 3 -1 1.92 0.86
0 -3 -1 2.77 1.01
0 3 2 120.44 5.86
0 3 -2 115.99 5.20
0 -3 2 112.17 6.49
0 3 -2 107.50 6.18
0 -3 2 123.58 6.51
0 3 2 127.68 6.57
0 3 2 104.00 5.93
0 3 -2 115.14 6.28
0 -3 2 124.03 6.41
0 -3 -2 117.35 6.23
0 3 -3 1772.84 57.53
0 3 3 1720.42 57.31
0 -3 3 1809.62 58.83
0 -3 3 1770.07 59.29
0 3 -3 1721.39 58.86
0 3 -3 1750.97 58.29
0 3 -3 1794.93 58.43
0 3 3 1789.07 58.50
0 3 3 1730.51 57.93
0 -3 3 1702.39 58.20
0 -3 -3 1782.50 58.20
0 -3 4 115.98 7.13
0 -3 4 99.05 6.45
0 -3 -4 111.44 5.15
0 3 -4 113.73 6.14
0 3 4 110.13 6.50
0 3 4 114.87 6.27
0 3 -4 110.39 6.09
0 -3 -4 102.51 5.75
0 3 4 106.61 5.83
0 3 -4 115.16 6.19
0 3 -4 114.18 6.78
0 -3 5 440.19 17.79
0 3 5 413.03 17.10
0 3 -5 428.18 16.96
0 3 -5 418.89 17.52
0 -3 5 395.10 15.84
0 3 5 411.92 15.79
0 3 5 407.50 16.22
0 -3 6 1406.66 50.45
0 -3 6 1424.94 50.82
0 -3 -6 1434.41 49.34
0 3 6 1435.26 49.84
0 3 -6 1450.92 49.98
0 -3 -7 44.17 4.88
0 -3 7 51.57 5.13
0 -3 7 41.24 4.68
0 3 7 40.01 4.33
0 3 -7 41.69 4.01
0 3 -7 45.05 4.50
0 -3 -8 144.97 10.37
0 -3 8 187.24 11.24
0 -3 8 159.55 10.50
0 3 8 166.35 10.02
0 3 -8 179.53 10.39
0 3 9 404.19 18.66
0 -3 -9 381.62 16.15
0 -3 -9 384.90 19.60
0 -3 -9 385.39 18.78
0 -3 9 389.80 19.44
0 -3 9 367.83 19.09
0 3 -9 399.83 18.80
0 3 -9 440.96 20.38
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10 -3 -12 54.57 4.77
10 3 -12 48.38 6.36
10 -3 -12 53.41 6.72
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10 3 -12 51.09 6.77
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-10 3 12 63.98 4.99
-10 -3 12 45.12 4.40
10 -3 -12 53.78 4.69
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10 3 -11 8.30 2.80
-10 3 11 8.72 1.79
10 -3 -11 13.26 2.49
10 -3 -11 10.61 2.28
10 -3 -11 8.51 2.10
10 -3 -11 10.98 2.27
10 3 -11 11.26 3.35
10 -3 -11 9.98 2.97
-10 -3 11 6.86 1.98
10 3 -11 9.62 3.23
-10 3 11 9.68 2.07
-10 3 11 13.41 2.31
-10 -3 11 11.43 2.34
-10 -3 11 10.77 2.21
10 -3 -11 8.27 1.90
-10 3 11 8.87 1.90
-10 -3 11 8.79 1.92
-10 3 11 3.76 1.81
10 3 -10 5.40 2.33
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10 -3 -10 4.14 1.53
10 -3 -10 10.02 2.29
10 -3 -10 3.74 1.49
10 -3 -10 6.23 1.71
10 3 -10 4.94 2.36
10 -3 -10 8.46 2.91
10 3 -10 8.93 3.18
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-10 -3 10 7.21 1.91
-10 -3 10 6.94 1.88
10 -3 -10 7.99 1.84
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-10 -3 10 4.05 1.54
-10 -3 9 1.21 1.41
-10 3 9 0.57 0.93
-10 3 9 0.69 1.31
-10 3 9 2.34 1.19
10 3 -9 -0.77 1.47
10 3 -9 1.79 2.08
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10 -3 -9 1.25 1.19
10 -3 -9 -0.42 1.20
10 -3 -9 2.36 1.24
10 -3 -9 2.09 1.32
10 -3 -9 0.85 1.14
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10 -3 -8 172.15 10.06
10 -3 -8 189.10 10.16
10 -3 -8 179.90 13.34
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10 3 -8 182.17 12.95
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-10 -3 8 178.54 12.00
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-10 -3 8 180.40 13.15
-10 -3 7 168.83 12.52
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10 -3 -7 172.65 9.61
10 -3 -7 178.91 13.13
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-10 -3 7 164.82 9.44
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-10 -3 7 172.28 11.87
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-10 -3 6 177.61 12.90
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10 -3 -6 189.54 10.23
10 -3 -6 202.41 13.98
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10 3 -6 171.63 12.65
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-10 -3 6 190.06 10.04
-10 -3 6 195.28 12.85
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10 -3 -5 72.53 5.83
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-10 -3 5 75.49 7.73
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10 -3 -5 79.06 8.28
10 3 -5 76.79 8.44
10 3 -5 72.03 7.59
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10 -3 -4 464.99 19.14
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10 -3 -4 447.15 23.13
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10 -3 -4 437.68 18.06
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10 -3 -3 14.35 3.79
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10 -3 -2 2.31 1.18
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10 -4 -8 279.79 12.97
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10 -4 -8 259.62 17.36
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10 -5 -13 30.06 2.97
10 5 -13 31.07 3.04
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10 -5 -12 122.59 6.98
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10 5 -12 113.04 8.99
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10 -5 -11 149.95 8.46
10 -5 -11 144.99 8.26
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10 -7 -11 259.59 9.31
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15 3 -6 30.77 4.17
15 -3 -6 20.74 2.51
15 3 -6 20.86 2.33
-15 3 6 18.56 2.10
15 3 -6 22.45 2.44
-15 -3 6 24.03 2.60
-15 -3 5 0.23 0.92
-15 3 5 0.46 0.81
-15 3 5 0.40 0.74
15 3 -5 -0.46 0.81
-15 -3 5 0.24 0.65
15 3 -5 -0.54 1.02
15 -3 -5 0.26 0.83
15 3 -5 0.22 0.82
-15 3 5 -0.42 0.71
15 3 -5 -0.23 0.92
15 3 -5 -0.26 0.82
15 3 -4 2.43 1.10
15 -3 -4 1.83 1.09
-15 -3 4 1.56 0.85
15 3 -4 3.68 1.66
-15 -3 4 3.13 1.04
-15 3 4 1.93 0.92
15 3 -4 2.22 1.06
15 -3 -4 2.59 1.18
-15 -3 4 3.02 0.99
-15 3 4 2.73 1.04
-15 -3 4 4.48 0.98
15 -3 -3 188.50 8.63
15 3 -3 150.76 7.27
-15 3 3 164.78 7.38
15 -3 -3 180.22 8.56
-15 3 3 179.82 8.19
-15 -3 3 174.42 7.68
-15 -3 3 174.90 8.15
15 3 -3 171.60 8.00
15 3 -3 177.05 8.12
-15 -3 3 174.38 8.07
15 3 -3 168.97 10.58
-15 3 2 28.72 2.41
15 -3 -2 32.52 3.01
-15 3 2 33.67 2.82
-15 -3 2 33.82 2.73
15 3 -2 33.75 2.74
-15 -3 2 34.76 2.83
-15 -3 2 31.31 2.35
-15 3 2 32.37 2.37
15 3 -2 28.18 2.60
15 -3 -2 37.11 3.17
15 3 -2 35.61 3.10
-15 3 2 30.18 2.72
15 3 -1 0.27 0.38
-15 -3 1 0.86 0.61
15 3 -1 0.35 0.64
-15 3 1 0.19 0.79
-15 3 1 -0.17 0.64
-15 -3 1 1.26 0.78
-15 -3 1 0.44 0.50
-15 3 1 0.68 0.64
15 -3 -1 -0.22 0.78
15 -3 -1 0.22 0.75
-15 3 1 0.60 0.65
15 3 -1 0.86 0.71
-15 3 1 0.19 0.68
-15 3 0 20.40 1.90
-15 -3 0 23.78 1.92
-15 3 0 19.35 1.79
-15 -3 0 18.69 1.89
-15 3 0 21.46 2.06
15 3 0 19.69 1.75
15 -3 0 22.18 2.09
15 -3 0 24.58 1.82
15 3 0 20.65 2.07
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15 3 1 6.45 1.00
-15 -3 -1 6.56 1.11
15 -3 1 6.85 1.15
-15 3 -1 5.58 0.97
15 3 1 6.69 1.12
15 -3 1 4.09 0.82
-15 3 -1 5.00 0.96
-15 -3 -1 4.26 0.89
15 3 2 10.77 1.18
15 -3 2 8.79 1.09
-15 -3 -2 10.44 1.22
-15 3 -2 11.18 1.27
-15 -3 -2 10.55 1.17
-15 3 -2 11.96 1.24
15 4 -11 1.08 0.49
15 4 -11 1.55 0.51
-15 4 11 1.23 0.52
15 4 -10 38.41 2.52
-15 4 10 35.35 2.44
-15 4 9 17.81 1.47
15 4 -9 25.44 2.07
-15 4 9 21.48 1.87
-15 -4 9 14.30 1.34
15 -4 -9 17.77 1.55
15 4 -9 19.57 1.86
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15 -4 -8 0.37 0.49
-15 -4 8 0.29 0.57
15 -4 -8 0.71 0.54
15 4 -8 0.17 0.68
15 4 -8 0.35 0.59
-15 -4 8 0.28 0.54
-15 4 8 0.28 0.59
-15 4 8 0.47 0.67
-15 4 7 3.10 0.95
-15 -4 7 4.21 0.95
-15 4 7 1.91 0.78
15 -4 -7 1.09 0.67
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15 -4 -7 2.54 0.83
15 4 -7 1.48 0.91
15 4 -7 1.83 0.86
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15 -4 -6 10.37 1.47
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15 -4 -6 5.98 1.05
-15 -4 6 12.16 1.66
15 -4 -6 8.48 1.31
15 4 -6 12.16 1.73
-15 4 6 11.29 1.40
15 -4 -5 2.20 0.80
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-15 -4 5 1.45 0.83
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15 -4 -5 0.86 0.61
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15 -4 -5 1.05 0.71
15 4 -5 0.76 0.85
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15 -4 -4 23.94 2.14
15 4 -4 24.91 2.26
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-15 4 4 25.59 1.92
-15 -4 4 26.15 2.24
15 -4 -4 19.89 1.71
15 -4 -4 25.12 2.13
15 4 -4 26.39 2.30
-15 -4 4 25.89 2.30
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15 -4 -3 6.27 1.25
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-15 -4 3 7.53 1.08
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15 -4 -3 5.32 1.12
15 4 -3 5.90 1.16
15 4 -3 5.74 1.18
15 4 -3 6.68 1.13
15 4 -2 5.42 0.99
15 -4 -2 10.48 1.39
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15 4 -2 7.12 1.17
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15 -4 -2 6.92 1.13
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15 4 -2 6.58 1.13
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15 -4 -1 36.32 2.45
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-15 -4 1 31.27 2.25
15 4 -1 29.96 2.25
-15 -4 1 28.00 2.03
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-15 4 1 22.97 1.76
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15 -4 -1 29.87 2.23
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15 4 -1 29.46 2.17
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-15 4 0 73.76 3.75
15 -4 0 76.92 4.00
-15 -4 0 104.14 4.34
15 4 0 92.13 4.22
-15 4 0 105.23 4.50
-15 4 0 102.48 4.37
-15 4 -1 0.28 0.41
-15 5 8 4.58 0.73
-15 5 7 8.31 0.95
-15 -5 7 6.03 0.84
-15 5 7 6.94 0.93
-15 -5 7 7.82 0.96
-15 5 6 10.25 1.14
-15 -5 6 9.84 1.13
-15 5 6 7.92 1.00
-15 -5 5 1.06 0.57
15 5 -5 0.68 0.47
-15 -5 5 2.46 0.69
-15 5 5 1.11 0.51
-15 -5 4 1.47 0.56
-15 5 4 1.67 0.53
-15 -5 4 2.91 0.71
-15 5 4 3.02 0.68
15 5 -4 2.07 0.57
-15 5 3 23.08 1.65
-15 -5 3 21.59 1.62
-15 5 3 20.55 1.56
-15 -5 3 18.78 1.50
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16 0 -12 38.64 2.55
-16 0 11 -0.30 0.65
16 0 -11 0.16 0.62
16 0 -11 0.32 0.55
-16 0 10 3.42 0.97
-16 0 10 3.96 0.78
16 0 -10 3.03 0.96
16 0 -10 2.42 0.89
-16 0 9 0.12 0.32
-16 0 9 -0.18 0.71
-16 0 9 -0.63 0.70
16 0 -9 0.21 0.71
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-16 0 8 18.92 2.07
-16 0 8 15.84 1.93
16 0 -8 19.40 2.23
-16 0 7 0.18 0.62
-16 0 7 -0.41 0.86
16 0 -7 -0.69 0.75
-16 0 6 0.59 0.70
16 0 -6 0.94 0.84
16 0 -6 0.46 0.70
16 0 -5 -0.23 0.69
-16 0 5 0.14 0.52
-16 0 5 0.87 0.80
-16 0 5 -0.20 0.78
16 0 -5 0.22 0.75
16 0 -5 -0.23 0.91
16 0 -5 0.22 0.69
16 0 -4 0.21 0.72
16 0 -4 0.88 0.79
16 0 -4 0.22 0.68
-16 0 4 1.03 0.73
-16 0 4 2.42 0.83
-16 0 4 1.71 0.91
16 0 -4 1.12 0.93
16 0 -3 -0.20 0.67
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16 0 -3 0.21 0.68
16 0 -3 0.62 0.81
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16 0 -3 -0.21 0.69
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-16 0 2 55.16 3.14
-16 0 2 54.69 3.21
16 0 -2 50.96 3.14
16 0 -2 53.75 3.23
-16 0 2 55.47 3.25
16 0 -2 49.42 3.07
16 0 -1 0.30 0.52
16 0 -1 0.16 0.62
16 0 -1 -0.48 0.61
-16 0 1 -0.37 0.49
16 0 -1 -0.17 0.62
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-16 0 1 0.99 0.79
-16 0 1 0.29 0.61
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16 0 0 70.82 3.93
-16 0 0 73.34 3.80
16 0 0 68.33 3.72
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16 0 1 0.12 0.37
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16 -1 -12 1.41 0.60
16 1 -12 1.86 0.63
16 -1 -12 2.67 0.71
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-16 1 12 1.97 0.66
16 1 -11 5.95 0.98
16 -1 -11 10.31 1.46
16 1 -11 11.00 1.26
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-16 1 11 9.82 1.35
16 1 -11 9.07 1.30
16 -1 -11 9.79 1.39
16 1 -10 43.11 2.76
16 -1 -10 38.69 3.05
16 1 -10 40.92 2.85
-16 -1 10 38.79 2.83
-16 1 10 46.68 3.04
-16 -1 10 34.57 2.30
-16 1 10 36.35 2.37
16 1 -10 42.22 3.05
16 -1 -10 37.94 2.92
16 1 -9 9.64 1.39
16 -1 -9 8.10 1.46
16 1 -9 8.82 1.42
-16 -1 9 9.54 1.43
-16 1 9 9.39 1.40
-16 -1 9 8.49 1.30
-16 1 9 9.23 1.40
16 1 -9 12.67 1.73
16 -1 -9 11.69 1.66
-16 -1 8 18.55 2.20
16 1 -8 17.37 1.91
16 -1 -8 18.52 2.24
16 1 -8 18.21 2.08
-16 -1 8 20.55 1.94
-16 1 8 17.07 1.73
-16 -1 8 22.24 2.15
-16 1 8 19.00 1.98
16 1 -8 18.89 2.22
16 -1 -8 19.39 2.18
-16 -1 8 21.81 2.21
-16 1 8 21.02 2.13
-16 -1 7 4.27 1.08
-16 1 7 4.23 1.04
-16 -1 7 3.33 1.06
-16 1 7 4.09 1.22
16 1 -7 3.69 0.98
16 -1 -7 2.62 1.02
16 1 -7 4.05 1.22
16 -1 -7 3.58 1.03
-16 -1 6 5.59 1.23
-16 1 6 6.72 1.30
16 1 -6 5.98 1.48
16 -1 -6 5.49 1.30
16 1 -6 4.65 1.13
16 -1 -6 5.82 1.41
16 -1 -5 0.24 0.76
-16 1 5 1.12 0.61
-16 -1 5 0.85 0.80
-16 1 5 0.84 0.87
-16 1 5 -0.20 0.67
16 1 -5 -0.23 0.84
16 -1 -5 0.82 0.73
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-16 1 4 2.53 0.80
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-16 1 4 2.06 1.00
-16 -1 4 1.65 0.72
-16 -1 4 1.80 0.95
16 1 -4 2.80 1.11
16 -1 -4 4.44 1.20
16 -1 -4 2.73 1.02
16 1 -4 1.34 0.82
16 -1 -4 1.36 0.79
16 -1 -4 0.31 0.40
-16 1 3 0.83 0.69
-16 -1 3 1.37 0.88
-16 1 3 1.94 0.91
-16 -1 3 1.61 0.75
-16 -1 3 1.54 0.84
-16 1 3 0.77 0.84
16 -1 -3 1.99 0.92
16 -1 -3 1.94 0.87
16 -1 -3 1.24 0.77
16 1 -3 1.56 0.90
16 -1 -3 1.06 0.56
-16 -1 2 107.25 4.14
-16 1 2 110.24 4.29
-16 -1 2 115.93 4.50
-16 1 2 121.95 4.60
-16 -1 2 109.59 4.38
-16 1 2 117.87 4.58
16 -1 -2 112.59 4.72
16 -1 -2 105.66 4.56
16 -1 -2 104.80 4.00
16 -1 -2 70.39 3.11
16 1 -2 109.78 4.69
-16 1 1 3.05 0.97
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-16 1 1 5.50 1.01
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16 -1 -1 3.40 0.89
16 -1 -1 4.52 0.98
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16 1 -1 3.32 0.96
16 -1 -1 0.37 0.38
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-16 1 0 58.73 3.35
16 -1 0 66.67 3.69
16 -1 0 57.41 3.49
-16 -1 0 61.43 3.22
-16 1 0 63.51 3.27
16 1 0 68.15 3.82
16 1 1 16.50 1.60
16 -1 1 16.17 1.47
-16 -1 -1 17.46 1.57
-16 1 -1 21.02 1.70
-16 -1 -1 17.37 1.40
-16 1 -1 15.45 1.35
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-16 2 11 247.30 8.60
16 2 -11 239.31 8.58
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-16 2 10 1.39 0.68
16 2 -10 1.68 0.77
16 2 -10 1.16 0.56
16 -2 -10 0.36 0.50
16 2 -9 1.55 0.68
16 -2 -9 1.66 0.68
-16 -2 9 3.53 0.75
16 2 -9 3.18 0.98
-16 -2 9 1.47 0.73
-16 2 9 1.95 0.81
-16 -2 9 2.01 0.67
-16 2 9 1.51 0.66
16 2 -8 26.47 2.34
16 -2 -8 29.68 2.27
16 2 -8 27.22 2.49
-16 2 8 18.99 1.67
-16 -2 8 22.35 2.01
-16 2 8 28.88 2.27
-16 2 8 27.98 2.25
-16 -2 8 23.41 2.13
-16 2 7 70.44 3.88
16 2 -7 71.50 4.32
16 -2 -7 70.58 4.00
-16 2 7 68.90 4.15
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16 -2 -7 76.71 4.64
16 -2 -6 4.20 1.23
16 2 -6 5.50 1.22
16 -2 -6 4.36 0.98
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16 -2 -5 47.84 3.52
16 -2 -5 56.47 3.79
16 2 -5 53.79 3.54
16 -2 -5 44.12 2.82
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-16 -2 4 68.29 2.87
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-16 -2 4 69.25 3.55
16 -2 -4 75.94 4.01
16 -2 -4 73.07 3.96
16 2 -4 75.66 3.83
16 2 -4 73.59 4.01
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-16 -2 3 98.01 4.77
-16 2 3 99.79 4.93
-16 -2 3 100.13 5.17
-16 -2 3 97.48 5.13
-16 2 3 103.70 5.25
16 -2 -3 96.34 5.38
16 -2 -3 101.77 5.46
16 2 -3 103.55 5.34
16 2 -3 102.34 5.52
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-16 2 2 19.35 1.86
-16 -2 2 16.97 1.76
-16 -2 2 18.89 1.86
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16 -2 -2 18.39 2.03
16 -2 -2 20.49 2.08
16 2 -2 17.38 1.88
16 2 -2 18.13 2.02
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-16 2 1 24.74 1.91
-16 -2 1 19.38 1.48
-16 2 1 20.07 1.53
-16 2 1 23.00 1.87
16 -2 -1 22.52 2.01
16 -2 -1 26.41 2.13
16 2 -1 24.40 2.06
-16 2 0 19.92 1.62
-16 -2 0 21.24 1.74
16 -2 0 21.25 1.84
16 2 0 19.03 1.76
-16 -2 -1 98.45 4.20
-16 2 -1 96.86 4.22
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16 3 -10 3.37 0.75
-16 3 9 175.41 6.79
16 -3 -9 175.04 7.02
16 3 -9 183.02 7.21
-16 3 8 16.74 1.50
16 3 -8 16.73 1.42
-16 -3 8 18.98 1.62
-16 3 8 22.74 1.79
16 3 -8 16.98 1.48
-16 -3 8 18.40 1.60
16 -3 -8 22.24 1.94
16 -3 -7 27.27 2.34
-16 3 7 27.10 1.84
16 3 -7 24.27 1.91
-16 -3 7 31.02 2.28
-16 3 7 30.19 2.28
16 3 -7 25.85 1.95
-16 -3 7 26.14 2.11
16 -3 -7 29.21 2.39
16 -3 -6 25.91 2.28
-16 3 6 25.18 1.91
16 3 -6 20.87 1.82
-16 -3 6 27.61 2.26
16 3 -6 17.55 1.73
16 -3 -6 23.91 2.17
16 -3 -5 42.14 2.97
16 -3 -5 39.19 2.91
-16 3 5 42.92 2.75
16 3 -5 42.67 2.72
-16 3 5 45.16 2.91
16 3 -5 35.60 2.45
-16 -3 5 40.33 2.82
16 3 -5 40.90 3.04
16 -3 -4 3.90 0.96
16 -3 -4 2.65 0.88
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16 3 -4 4.21 0.85
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16 3 -4 2.27 0.69
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16 3 -4 4.55 1.02
16 -3 -3 26.69 2.17
16 3 -3 22.58 2.01
16 -3 -3 25.42 2.12
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-16 -3 3 18.50 1.45
-16 3 3 20.58 1.68
-16 -3 3 23.67 1.91
-16 -3 2 19.32 1.71
16 3 -2 25.98 2.03
16 -3 -2 24.32 1.96
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-16 3 2 20.77 1.66
-16 -3 2 19.00 1.54
-16 3 2 23.54 1.78
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16 -3 -1 9.71 1.15
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-16 -4 5 91.77 4.06
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17 0 -6 114.83 5.16
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17 0 -5 -0.13 0.49
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17 0 -4 162.26 6.75
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17 1 -9 106.62 4.51
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17 -1 -7 4.04 0.72
17 1 -7 2.59 0.67
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17 -1 -7 2.24 0.68
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17 1 -6 43.48 2.69
17 -1 -6 45.47 2.89
17 -1 -6 41.51 2.50
17 1 -6 48.18 2.92
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-17 1 6 46.87 2.63
17 1 -5 11.27 1.31
17 1 -5 10.69 1.25
17 -1 -5 9.69 1.26
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17 1 -4 -0.23 0.48
17 -1 -4 -0.12 0.47
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-17 -1 4 -0.11 0.49
-17 1 4 -0.11 0.52
17 1 -3 70.42 3.44
17 -1 -3 62.97 3.36
-17 -1 3 71.83 3.42
-17 1 3 76.00 3.52
17 -2 -7 19.77 1.62
17 2 -7 19.55 1.60
17 -2 -6 4.05 0.79
17 2 -6 4.24 0.77
17 2 -6 4.37 0.71
-17 -2 6 3.37 0.68
-17 -2 5 116.71 4.85
-17 2 5 114.89 4.86
17 2 -5 111.47 4.78
17 -2 -5 116.33 5.02
-17 -2 4 131.11 5.78
17 -2 -4 174.01 6.19
0 0 0 0.00 0.00
TITL 5_red1_abs1 in P2(1)/c
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 13.732009 8.247505 15.538730 90.0000 107.5050 90.0000
ZERR 4.00 0.000137 0.000073 0.000175 0.0000 0.0011 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N O S
UNIT 80.00 64.00 4.00 8.00 4.00
REM CrysAlisPro recorded range (K): Min=100.0; max=100.1; aver:100.0
TEMP -173
SIZE 0.10 0.14 0.21
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 45485
_shelx_res_file
;
TITL 5_red1_abs1_a.res in P2(1)/c
5_red1_abs1.res
created by SHELXL-2019/3 at 13:01:30 on 22-Apr-2024
REM Old TITL 5_red1_abs1 in P2(1)/c
REM SHELXT solution in P2(1)/c: R1 0.092, Rweak 0.011, Alpha 0.022
REM 0.587 for 256 systematic absences, Orientation as input
REM Formula found by SHELXT: C20 N O2 S
CELL 1.54184 13.732 8.2475 15.5387 90 107.505 90
ZERR 4 0.0001 0.0001 0.0002 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S
UNIT 80 68 4 8 4
L.S. 50
PLAN 1
SIZE 0.1 0.14 0.21
TEMP -173
CONF
BOND
list 4
fmap 2 53
acta
MORE -1
BOND $H
REM
REM
REM
WGHT 0.041300 0.655000
FVAR 0.59611
S001 5 0.471274 0.626540 0.616785 11.00000 0.01609 0.02539 =
0.01903 -0.00271 0.00389 -0.00204
O002 4 0.566705 0.602552 0.597624 11.00000 0.01585 0.03479 =
0.02438 -0.00163 0.00459 -0.00085
O003 4 0.470522 0.644492 0.708116 11.00000 0.02533 0.03394 =
0.01971 -0.00485 0.00522 -0.00518
N004 3 0.401709 0.468414 0.574214 11.00000 0.01648 0.02272 =
0.01887 -0.00180 0.00465 0.00004
C005 1 0.311377 0.427818 0.597744 11.00000 0.01760 0.01782 =
0.02116 -0.00167 0.00641 0.00093
C006 1 0.213871 0.444098 0.534646 11.00000 0.01844 0.01643 =
0.01978 -0.00158 0.00558 0.00084
C007 1 0.324175 0.359798 0.682405 11.00000 0.02353 0.02457 =
0.02096 0.00047 0.00440 0.00162
AFIX 43
H007 2 0.390750 0.349266 0.723729 11.00000 -1.20000
AFIX 0
C008 1 0.130332 0.389484 0.561339 11.00000 0.01884 0.02157 =
0.02343 -0.00166 0.00691 -0.00020
AFIX 43
H008 2 0.063492 0.398483 0.520299 11.00000 -1.20000
AFIX 0
C009 1 0.103790 0.561863 0.282516 11.00000 0.01961 0.02198 =
0.02110 -0.00056 0.00508 0.00286
C00A 1 0.200403 0.513232 0.444602 11.00000 0.01770 0.01964 =
0.02227 0.00143 0.00670 0.00023
AFIX 43
H00A 2 0.254825 0.576531 0.436591 11.00000 -1.20000
AFIX 0
C00B 1 0.117732 0.494284 0.372984 11.00000 0.01994 0.02171 =
0.02262 0.00014 0.00658 -0.00191
AFIX 43
H00B 2 0.063239 0.431619 0.381352 11.00000 -1.20000
AFIX 0
C00C 1 0.410685 0.796635 0.554335 11.00000 0.01798 0.02026 =
0.02606 -0.00321 0.00540 -0.00436
C00D 1 0.417571 0.822184 0.467528 11.00000 0.02181 0.02466 =
0.02675 -0.00313 0.00772 -0.00226
AFIX 43
H00D 2 0.458356 0.753136 0.443539 11.00000 -1.20000
AFIX 0
C00E 1 0.174179 0.668480 0.263657 11.00000 0.02291 0.02853 =
0.02487 0.00360 0.00484 0.00014
AFIX 43
H00E 2 0.232179 0.702399 0.311078 11.00000 -1.20000
AFIX 0
C00F 1 0.017753 0.517596 0.211695 11.00000 0.02230 0.02656 =
0.02476 -0.00264 0.00394 0.00165
AFIX 43
H00F 2 -0.032413 0.449058 0.223398 11.00000 -1.20000
AFIX 0
C00G 1 0.351903 0.897038 0.590751 11.00000 0.02927 0.02392 =
0.03264 -0.00549 0.01393 -0.00356
AFIX 43
H00G 2 0.349045 0.879951 0.650404 11.00000 -1.20000
AFIX 0
C00H 1 0.142808 0.322891 0.645864 11.00000 0.02614 0.02473 =
0.02725 -0.00152 0.01416 -0.00284
AFIX 43
H00H 2 0.084878 0.287896 0.662230 11.00000 -1.20000
AFIX 0
C00I 1 0.239978 0.307235 0.706730 11.00000 0.03224 0.02666 =
0.02035 0.00279 0.00958 -0.00005
AFIX 43
H00I 2 0.248753 0.260922 0.764550 11.00000 -1.20000
AFIX 0
C00J 1 0.076807 0.674856 0.106730 11.00000 0.03619 0.03477 =
0.02137 0.00550 0.00932 0.01487
AFIX 43
H00J 2 0.068938 0.710281 0.046843 11.00000 -1.20000
AFIX 0
C00K 1 0.160441 0.725097 0.176950 11.00000 0.02989 0.03046 =
0.02975 0.00803 0.01255 0.00629
AFIX 43
H00K 2 0.208369 0.798530 0.165462 11.00000 -1.20000
AFIX 0
C00L 1 0.363954 0.949903 0.416886 11.00000 0.02864 0.02557 =
0.02909 0.00129 0.00750 -0.00391
AFIX 43
H00L 2 0.368583 0.969798 0.358024 11.00000 -1.20000
AFIX 0
C00M 1 0.004791 0.572803 0.124276 11.00000 0.03034 0.03478 =
0.02229 -0.00323 0.00089 0.00844
AFIX 43
H00M 2 -0.053439 0.540529 0.076612 11.00000 -1.20000
AFIX 0
C00N 1 0.303361 1.048966 0.452238 11.00000 0.03290 0.02100 =
0.04221 0.00220 0.01056 0.00041
AFIX 43
H00N 2 0.265829 1.135175 0.416894 11.00000 -1.20000
AFIX 0
C00O 1 0.297347 1.022916 0.538408 11.00000 0.03669 0.02215 =
0.04564 -0.00428 0.01887 0.00217
AFIX 43
H00O 2 0.255793 1.091263 0.561936 11.00000 -1.20000
AFIX 0
H004 2 0.403883 0.447467 0.518762 11.00000 0.03619
HKLF 4
REM 5_red1_abs1_a.res in P2(1)/c
REM wR2 = 0.0844, GooF = S = 1.073, Restrained GooF = 1.073 for all data
REM R1 = 0.0316 for 3380 Fo > 4sig(Fo) and 0.0329 for all 3562 data
REM 221 parameters refined using 0 restraints
END
WGHT 0.0413 0.6550
REM Highest difference peak 0.359, deepest hole -0.463, 1-sigma level 0.046
Q1 1 0.4372 0.7184 0.5805 11.00000 0.05 0.36
;
_shelx_res_checksum 9065
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_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.47127(2) 0.62654(3) 0.61679(2) 0.02047(10) Uani d 1 . .
O O1 0.56671(6) 0.60255(11) 0.59762(6) 0.0253(2) Uani d 1 . .
O O2 0.47052(7) 0.64449(11) 0.70812(6) 0.0267(2) Uani d 1 . .
N N1 0.40171(7) 0.46841(12) 0.57421(7) 0.0195(2) Uani d 1 . .
C C1 0.31138(8) 0.42782(14) 0.59774(8) 0.0187(2) Uani d 1 . .
C C2 0.21387(8) 0.44410(13) 0.53465(8) 0.0183(2) Uani d 1 . .
C C6 0.32417(10) 0.35980(15) 0.68241(8) 0.0235(3) Uani d 1 . .
H H6 0.390750 0.349266 0.723729 0.028 Uiso calc 1 . .
C C3 0.13033(9) 0.38948(14) 0.56134(8) 0.0212(2) Uani d 1 . .
H H3 0.063492 0.398483 0.520299 0.025 Uiso calc 1 . .
C C15 0.10379(9) 0.56186(14) 0.28252(8) 0.0211(2) Uani d 1 . .
C C13 0.20040(8) 0.51323(14) 0.44460(8) 0.0197(2) Uani d 1 . .
H H13 0.254825 0.576531 0.436591 0.024 Uiso calc 1 . .
C C14 0.11773(9) 0.49428(14) 0.37298(8) 0.0214(2) Uani d 1 . .
H H14 0.063239 0.431619 0.381352 0.026 Uiso calc 1 . .
C C8 0.41068(9) 0.79664(14) 0.55434(8) 0.0217(2) Uani d 1 . .
C C9 0.41757(9) 0.82218(15) 0.46753(9) 0.0243(2) Uani d 1 . .
H H9 0.458356 0.753136 0.443539 0.029 Uiso calc 1 . .
C C20 0.17418(10) 0.66848(16) 0.26366(9) 0.0260(3) Uani d 1 . .
H H20 0.232179 0.702399 0.311078 0.031 Uiso calc 1 . .
C C16 0.01775(9) 0.51760(15) 0.21170(8) 0.0252(3) Uani d 1 . .
H H16 -0.032413 0.449058 0.223398 0.030 Uiso calc 1 . .
C C7 0.35190(10) 0.89704(16) 0.59075(9) 0.0276(3) Uani d 1 . .
H H7 0.349045 0.879951 0.650404 0.033 Uiso calc 1 . .
C C4 0.14281(10) 0.32289(15) 0.64586(9) 0.0247(3) Uani d 1 . .
H H4 0.084878 0.287896 0.662230 0.030 Uiso calc 1 . .
C C5 0.23998(10) 0.30723(16) 0.70673(8) 0.0260(3) Uani d 1 . .
H H5 0.248753 0.260922 0.764550 0.031 Uiso calc 1 . .
C C18 0.07681(11) 0.67486(17) 0.10673(9) 0.0306(3) Uani d 1 . .
H H18 0.068938 0.710281 0.046843 0.037 Uiso calc 1 . .
C C19 0.16044(10) 0.72510(17) 0.17695(9) 0.0292(3) Uani d 1 . .
H H19 0.208369 0.798530 0.165462 0.035 Uiso calc 1 . .
C C10 0.36395(10) 0.94990(16) 0.41689(9) 0.0280(3) Uani d 1 . .
H H10 0.368583 0.969798 0.358024 0.034 Uiso calc 1 . .
C C17 0.00479(10) 0.57280(17) 0.12428(9) 0.0307(3) Uani d 1 . .
H H17 -0.053439 0.540529 0.076612 0.037 Uiso calc 1 . .
C C11 0.30336(11) 1.04897(16) 0.45224(10) 0.0322(3) Uani d 1 . .
H H11 0.265829 1.135175 0.416894 0.039 Uiso calc 1 . .
C C12 0.29735(11) 1.02292(16) 0.53841(10) 0.0334(3) Uani d 1 . .
H H12 0.255793 1.091263 0.561936 0.040 Uiso calc 1 . .
H H1 0.4039(13) 0.447(2) 0.5188(12) 0.036(4) Uiso d 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 0.01609(15) 0.02539(16) 0.01903(16) -0.00204(10) 0.00389(11) -0.00271(10)
O1 0.0159(4) 0.0348(5) 0.0244(4) -0.0009(3) 0.0046(3) -0.0016(4)
O2 0.0253(4) 0.0339(5) 0.0197(4) -0.0052(4) 0.0052(3) -0.0049(3)
N1 0.0165(4) 0.0227(5) 0.0189(5) 0.0000(4) 0.0046(4) -0.0018(4)
C1 0.0176(5) 0.0178(5) 0.0212(5) 0.0009(4) 0.0064(4) -0.0017(4)
C2 0.0184(5) 0.0164(5) 0.0198(5) 0.0008(4) 0.0056(4) -0.0016(4)
C6 0.0235(6) 0.0246(6) 0.0210(6) 0.0016(4) 0.0044(5) 0.0005(4)
C3 0.0188(5) 0.0216(5) 0.0234(6) -0.0002(4) 0.0069(4) -0.0017(4)
C15 0.0196(5) 0.0220(6) 0.0211(5) 0.0029(4) 0.0051(4) -0.0006(4)
C13 0.0177(5) 0.0196(5) 0.0223(6) 0.0002(4) 0.0067(4) 0.0014(4)
C14 0.0199(5) 0.0217(5) 0.0226(6) -0.0019(4) 0.0066(4) 0.0001(4)
C8 0.0180(5) 0.0203(5) 0.0261(6) -0.0044(4) 0.0054(4) -0.0032(4)
C9 0.0218(6) 0.0247(6) 0.0268(6) -0.0023(5) 0.0077(5) -0.0031(5)
C20 0.0229(6) 0.0285(6) 0.0249(6) 0.0001(5) 0.0048(5) 0.0036(5)
C16 0.0223(6) 0.0266(6) 0.0248(6) 0.0016(5) 0.0039(5) -0.0026(5)
C7 0.0293(6) 0.0239(6) 0.0326(7) -0.0036(5) 0.0139(5) -0.0055(5)
C4 0.0261(6) 0.0247(6) 0.0273(6) -0.0028(5) 0.0142(5) -0.0015(5)
C5 0.0322(6) 0.0267(6) 0.0203(6) -0.0001(5) 0.0096(5) 0.0028(5)
C18 0.0362(7) 0.0348(7) 0.0214(6) 0.0149(6) 0.0093(5) 0.0055(5)
C19 0.0299(6) 0.0305(7) 0.0298(7) 0.0063(5) 0.0125(5) 0.0080(5)
C10 0.0286(6) 0.0256(6) 0.0291(6) -0.0039(5) 0.0075(5) 0.0013(5)
C17 0.0303(7) 0.0348(7) 0.0223(6) 0.0084(5) 0.0009(5) -0.0032(5)
C11 0.0329(7) 0.0210(6) 0.0422(8) 0.0004(5) 0.0106(6) 0.0022(5)
C12 0.0367(7) 0.0221(6) 0.0456(8) 0.0022(5) 0.0189(6) -0.0043(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
-8 -2 0 0.1109
-4 3 -6 0.1030
4 4 -5 0.0923
8 2 1 0.0912
-1 -2 9 0.0346
-5 3 8 0.0373
0 3 -8 0.0794
5 -4 -6 0.0454
-8 1 7 0.0721
6 1 -9 0.0632
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 N1 . . 105.29(5) y
O1 S1 C8 . . 107.63(6) y
O2 S1 O1 . . 119.83(5) y
O2 S1 N1 . . 107.85(5) y
O2 S1 C8 . . 108.68(6) y
N1 S1 C8 . . 106.87(5) y
S1 N1 H1 . . 111.2(11) ?
C1 N1 S1 . . 121.88(8) y
C1 N1 H1 . . 119.1(11) ?
C2 C1 N1 . . 120.96(10) ?
C6 C1 N1 . . 117.52(10) ?
C6 C1 C2 . . 121.33(11) ?
C1 C2 C13 . . 121.39(10) ?
C3 C2 C1 . . 116.96(10) ?
C3 C2 C13 . . 121.65(10) ?
C1 C6 H6 . . 119.9 ?
C5 C6 C1 . . 120.27(11) ?
C5 C6 H6 . . 119.9 ?
C2 C3 H3 . . 119.1 ?
C4 C3 C2 . . 121.82(11) ?
C4 C3 H3 . . 119.1 ?
C20 C15 C14 . . 122.56(11) ?
C16 C15 C14 . . 119.30(11) ?
C16 C15 C20 . . 118.14(11) ?
C2 C13 H13 . . 117.3 ?
C14 C13 C2 . . 125.34(11) ?
C14 C13 H13 . . 117.3 ?
C15 C14 H14 . . 117.1 ?
C13 C14 C15 . . 125.78(11) ?
C13 C14 H14 . . 117.1 ?
C9 C8 S1 . . 119.56(9) ?
C7 C8 S1 . . 119.01(10) ?
C7 C8 C9 . . 121.31(12) ?
C8 C9 H9 . . 120.5 ?
C10 C9 C8 . . 118.96(12) ?
C10 C9 H9 . . 120.5 ?
C15 C20 H20 . . 119.5 ?
C19 C20 C15 . . 120.97(12) ?
C19 C20 H20 . . 119.5 ?
C15 C16 H16 . . 119.6 ?
C17 C16 C15 . . 120.79(12) ?
C17 C16 H16 . . 119.6 ?
C8 C7 H7 . . 120.6 ?
C8 C7 C12 . . 118.90(13) ?
C12 C7 H7 . . 120.6 ?
C3 C4 H4 . . 120.0 ?
C3 C4 C5 . . 120.09(11) ?
C5 C4 H4 . . 120.0 ?
C6 C5 C4 . . 119.53(11) ?
C6 C5 H5 . . 120.2 ?
C4 C5 H5 . . 120.2 ?
C19 C18 H18 . . 120.1 ?
C17 C18 H18 . . 120.1 ?
C17 C18 C19 . . 119.80(12) ?
C20 C19 C18 . . 120.18(13) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C9 C10 H10 . . 120.0 ?
C9 C10 C11 . . 120.03(12) ?
C11 C10 H10 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C18 C17 C16 . . 120.06(12) ?
C18 C17 H17 . . 120.0 ?
C10 C11 H11 . . 119.7 ?
C12 C11 C10 . . 120.53(13) ?
C12 C11 H11 . . 119.7 ?
C7 C12 H12 . . 119.9 ?
C11 C12 C7 . . 120.25(13) ?
C11 C12 H12 . . 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4422(9) y
S1 O2 . 1.4300(9) y
S1 N1 . 1.6342(10) y
S1 C8 . 1.7653(12) y
N1 C1 . 1.4343(14) y
N1 H1 . 0.888(18) ?
C1 C2 . 1.4080(15) ?
C1 C6 . 1.3918(16) ?
C2 C3 . 1.4061(16) ?
C2 C13 . 1.4701(15) ?
C6 H6 . 0.9500 ?
C6 C5 . 1.3894(17) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.3859(17) ?
C15 C14 . 1.4702(16) ?
C15 C20 . 1.4013(17) ?
C15 C16 . 1.3993(16) ?
C13 H13 . 0.9500 ?
C13 C14 . 1.3385(17) ?
C14 H14 . 0.9500 ?
C8 C9 . 1.3963(17) ?
C8 C7 . 1.3900(17) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.3865(18) ?
C20 H20 . 0.9500 ?
C20 C19 . 1.3842(18) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.3924(18) ?
C7 H7 . 0.9500 ?
C7 C12 . 1.391(2) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.3901(18) ?
C5 H5 . 0.9500 ?
C18 H18 . 0.9500 ?
C18 C19 . 1.388(2) ?
C18 C17 . 1.387(2) ?
C19 H19 . 0.9500 ?
C10 H10 . 0.9500 ?
C10 C11 . 1.3916(19) ?
C17 H17 . 0.9500 ?
C11 H11 . 0.9500 ?
C11 C12 . 1.383(2) ?
C12 H12 . 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 H1 O1 3_666 0.888(18) 2.010(18) 2.8907(14) 170.8(17)
C6 H6 O2 2_646 0.95 2.53 3.3332(16) 143
C7 H7 O2 . 0.95 2.54 2.9208(16) 104
C12 H12 Cg1 1_565 0.95 2.59 3.4333(15) 148
C19 H19 Cg1 4_575 0.95 2.81 3.5747(15) 141
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
S1 N1 C1 C2 . . . . 110.23(11) ?
S1 N1 C1 C6 . . . . -74.82(13) ?
S1 C8 C9 C10 . . . . 175.66(9) ?
S1 C8 C7 C12 . . . . -174.65(10) ?
O1 S1 N1 C1 . . . . 164.82(9) ?
O1 S1 C8 C9 . . . . 37.47(11) ?
O1 S1 C8 C7 . . . . -146.36(10) ?
O2 S1 N1 C1 . . . . 35.79(10) ?
O2 S1 C8 C9 . . . . 168.65(9) ?
O2 S1 C8 C7 . . . . -15.19(11) ?
N1 S1 C8 C9 . . . . -75.20(10) ?
N1 S1 C8 C7 . . . . 100.96(10) ?
N1 C1 C2 C3 . . . . 175.13(10) ?
N1 C1 C2 C13 . . . . -4.13(16) ?
N1 C1 C6 C5 . . . . -175.42(11) ?
C1 C2 C3 C4 . . . . 0.15(17) ?
C1 C2 C13 C14 . . . . 160.81(12) ?
C1 C6 C5 C4 . . . . 0.07(19) ?
C2 C1 C6 C5 . . . . -0.48(18) ?
C2 C3 C4 C5 . . . . -0.56(18) ?
C2 C13 C14 C15 . . . . -179.52(11) ?
C6 C1 C2 C3 . . . . 0.37(16) ?
C6 C1 C2 C13 . . . . -178.89(11) ?
C3 C2 C13 C14 . . . . -18.42(18) ?
C3 C4 C5 C6 . . . . 0.44(19) ?
C15 C20 C19 C18 . . . . -0.9(2) ?
C15 C16 C17 C18 . . . . -0.97(19) ?
C13 C2 C3 C4 . . . . 179.40(11) ?
C14 C15 C20 C19 . . . . 177.62(12) ?
C14 C15 C16 C17 . . . . -176.72(11) ?
C8 S1 N1 C1 . . . . -80.91(10) ?
C8 C9 C10 C11 . . . . -0.86(18) ?
C8 C7 C12 C11 . . . . -1.2(2) ?
C9 C8 C7 C12 . . . . 1.44(18) ?
C9 C10 C11 C12 . . . . 1.1(2) ?
C20 C15 C14 C13 . . . . -6.09(19) ?
C20 C15 C16 C17 . . . . 2.61(18) ?
C16 C15 C14 C13 . . . . 173.20(12) ?
C16 C15 C20 C19 . . . . -1.68(19) ?
C7 C8 C9 C10 . . . . -0.41(18) ?
C19 C18 C17 C16 . . . . -1.7(2) ?
C10 C11 C12 C7 . . . . 0.0(2) ?
C17 C18 C19 C20 . . . . 2.6(2) ?