#------------------------------------------------------------------------------
#$Date: 2019-07-06 06:57:38 +0300 (Sat, 06 Jul 2019) $
#$Revision: 216792 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021709.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_2021709
loop_
_publ_author_name
'Jia, Lei'
'Zhang, Jun'
'Du, Lin'
_publ_section_title
;
A novel tetraphenylethylene derivative:
4-methyl-N-[3-(1,2,2-triphenylethenyl)phenyl]benzenesulfonamide
with aggregation-induced emission
;
_journal_coeditor_code FN3314
_journal_issue 8
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229619009525
_journal_volume 75
_journal_year 2019
_chemical_formula_iupac 'C33 H27 N O2 S'
_chemical_formula_moiety 'C33 H27 N O2 S'
_chemical_formula_sum 'C33 H27 N O2 S'
_chemical_formula_weight 501.61
_chemical_name_systematic
;
4-Methyl-N-[3-(1,2,2-triphenylethenyl)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'
_symmetry_space_group_name_Hall '-P 2ybc'
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_atom_sites_solution_hydrogens mixed
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 90
_cell_angle_beta 113.4030(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 16.4855(4)
_cell_length_b 9.2994(3)
_cell_length_c 19.0422(5)
_cell_measurement_reflns_used 6788
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 26.437
_cell_measurement_theta_min 2.481
_cell_volume 2679.11(13)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type 'Bruker SMART APEX CCD'
_diffrn_measurement_method 'phi and omega scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0621
_diffrn_reflns_av_unetI/netI 0.0522
_diffrn_reflns_limit_h_max 21
_diffrn_reflns_limit_h_min -19
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 24
_diffrn_reflns_limit_l_min -24
_diffrn_reflns_number 32198
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.505
_diffrn_reflns_theta_min 2.331
_exptl_absorpt_coefficient_mu 0.151
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.7054
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.244
_exptl_crystal_description block
_exptl_crystal_F_000 1056
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.15
_refine_diff_density_max 0.234
_refine_diff_density_min -0.367
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.071
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 335
_refine_ls_number_reflns 6150
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.071
_refine_ls_R_factor_all 0.0925
_refine_ls_R_factor_gt 0.0512
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+1.3428P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0969
_refine_ls_wR_factor_ref 0.1173
_reflns_number_gt 4165
_reflns_number_total 6150
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file fn3314sup1.cif
_cod_data_source_block I
_cod_database_code 2021709
_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 0.970
_shelx_estimated_absorpt_t_max 0.978
_shelx_hkl_file
;
-2 0 0 3.21 1.16
2 0 0 0.20 0.81
2 0 0 0.05 0.64
-2 0 0 0.09 1.04
4 0 0 141.55 7.23
4 0 0 149.80 11.65
5 0 0 447.78 14.09
5 0 0 426.96 22.08
6 0 0 4372.57 47.44
6 0 0 4532.24 78.35
7 0 0 50.94 11.10
7 0 0 54.09 5.97
8 0 0 457.20 17.23
8 0 0 414.53 29.53
9 0 0 151.02 10.46
9 0 0 137.15 17.15
10 0 0 821.72 24.78
10 0 0 803.73 43.50
11 0 0 461.39 34.74
11 0 0 475.03 19.19
12 0 0 12.95 4.80
12 0 0 30.65 6.51
12 0 0 19.93 10.34
13 0 0 134.20 24.49
13 0 0 133.95 13.27
13 0 0 125.99 10.34
14 0 0 54.18 10.64
14 0 0 67.94 19.56
14 0 0 55.19 12.19
14 0 0 57.74 7.41
15 0 0 -0.78 5.14
15 0 0 -6.76 4.80
15 0 0 -7.12 2.88
15 0 0 -5.70 4.49
16 0 0 -3.52 5.25
16 0 0 0.60 3.64
16 0 0 -14.68 9.16
16 0 0 7.01 5.78
17 0 0 134.90 15.85
17 0 0 124.01 28.23
17 0 0 128.88 7.91
17 0 0 153.31 18.13
18 0 0 5.22 8.41
18 0 0 1.79 11.43
18 0 0 3.55 7.52
19 0 0 12.26 9.12
19 0 0 11.52 15.87
-1 -1 0 1090.58 22.29
1 -1 0 1118.16 21.53
-1 -1 0 1080.70 18.47
1 -1 0 1109.19 16.95
1 -1 0 1060.36 19.33
-1 -1 0 1079.15 16.34
1 1 0 1089.28 21.96
1 1 0 1111.92 16.66
-1 1 0 1118.99 21.73
1 1 0 1072.17 18.33
-1 1 0 1104.75 19.63
-1 1 0 1116.01 16.69
2 -1 0 834.59 18.52
-2 -1 0 826.29 21.48
-2 -1 0 830.61 17.13
-2 1 0 851.90 18.54
-2 1 0 846.00 22.93
-2 1 0 825.44 10.91
2 1 0 832.37 17.09
2 1 0 805.08 20.87
4 -1 0 6601.61 82.82
4 -1 0 6490.72 60.68
-4 -1 0 6502.07 70.94
-4 1 0 6610.56 83.44
4 1 0 6478.27 56.51
4 1 0 6426.26 67.89
-5 -1 0 52.44 7.05
5 -1 0 50.11 6.03
5 -1 0 45.30 9.21
5 1 0 49.93 6.56
-5 1 0 34.73 8.29
5 1 0 49.34 5.87
6 -1 0 100.20 12.66
6 -1 0 123.21 9.80
6 1 0 110.18 12.18
6 1 0 115.95 10.22
-6 1 0 115.60 13.85
6 1 0 105.55 8.81
7 -1 0 312.47 23.43
7 -1 0 310.85 16.32
7 -1 0 291.01 6.60
7 1 0 309.25 17.18
-7 1 0 308.15 23.67
7 1 0 289.55 20.92
7 1 0 288.36 15.54
8 -1 0 326.15 8.00
8 -1 0 311.61 17.32
8 -1 0 334.43 25.77
8 1 0 344.12 24.66
-8 1 0 331.84 26.00
8 1 0 354.86 18.28
8 1 0 324.86 18.31
9 -1 0 562.14 11.30
9 -1 0 555.05 24.22
9 -1 0 533.61 34.37
9 1 0 547.55 24.71
9 1 0 555.28 33.09
9 1 0 594.28 25.00
10 -1 0 782.64 13.54
10 -1 0 858.61 38.28
10 -1 0 789.38 44.24
10 1 0 818.59 30.95
10 1 0 792.00 42.23
10 1 0 806.90 30.52
11 -1 0 697.63 12.19
11 -1 0 706.14 44.30
11 -1 0 715.26 30.03
11 1 0 724.99 29.73
11 1 0 751.90 30.76
11 1 0 714.71 41.99
12 -1 0 333.18 32.13
12 -1 0 352.85 21.69
12 1 0 316.58 30.15
12 1 0 346.61 20.90
12 1 0 368.02 22.60
13 -1 0 453.88 25.68
13 -1 0 489.05 39.88
13 1 0 464.35 37.95
13 1 0 473.29 24.72
13 1 0 469.53 26.54
14 -1 0 342.65 22.47
14 -1 0 325.64 34.58
14 1 0 332.03 33.45
14 1 0 371.41 24.65
14 1 0 349.87 21.76
15 -1 0 52.02 12.54
15 -1 0 45.95 14.58
15 1 0 65.29 11.71
15 1 0 30.13 9.76
15 1 0 52.09 18.63
15 1 0 65.66 11.87
16 -1 0 4.04 9.47
16 1 0 -1.74 5.57
16 1 0 16.36 7.23
16 1 0 26.28 11.90
16 1 0 6.71 5.05
17 -1 0 -11.18 7.57
17 -1 0 0.90 12.24
17 1 0 9.32 6.42
17 1 0 -2.13 5.65
17 1 0 14.34 6.93
17 1 0 2.93 7.75
18 -1 0 31.41 10.70
18 -1 0 34.46 12.28
18 -1 0 32.11 12.69
18 1 0 24.20 7.93
18 1 0 54.60 12.88
18 1 0 25.53 11.14
18 1 0 33.31 17.09
19 -1 0 2.53 13.88
19 -1 0 0.48 8.62
19 1 0 -0.53 11.05
19 1 0 -16.66 6.28
19 1 0 -6.59 5.34
0 -2 0 1804.45 36.13
0 -2 0 1785.18 33.79
0 -2 0 1768.16 30.73
0 2 0 1811.69 34.07
0 2 0 1820.81 35.51
0 2 0 1764.12 31.13
-1 -2 0 2329.63 38.20
1 -2 0 2193.22 38.49
-1 -2 0 2284.80 33.24
-1 -2 0 2364.12 44.06
1 -2 0 2248.40 38.87
1 -2 0 2189.68 36.98
1 2 0 2236.34 33.11
-1 2 0 2171.22 37.88
-1 2 0 2296.13 39.61
1 2 0 2246.71 37.47
-1 2 0 2197.50 36.16
-2 -2 0 896.01 23.99
2 -2 0 899.20 25.26
2 -2 0 875.28 21.60
-2 -2 0 936.35 29.56
2 2 0 904.77 28.43
-2 2 0 905.63 21.09
2 2 0 887.50 21.15
2 2 0 901.11 23.86
-2 2 0 878.50 27.39
3 -2 0 1546.70 40.06
-3 -2 0 1604.82 40.78
3 -2 0 1609.62 35.15
-3 -2 0 1603.19 32.63
3 2 0 1589.60 39.36
-3 2 0 1609.94 34.63
-3 2 0 1584.75 40.62
-3 2 0 1566.63 24.35
3 2 0 1565.20 32.01
-4 -2 0 3.43 2.76
-4 -2 0 1.06 1.84
4 -2 0 -0.51 1.64
4 -2 0 -2.12 1.22
4 2 0 -2.44 1.72
4 2 0 -0.18 1.43
-4 2 0 0.37 1.41
-4 2 0 -0.81 1.33
-4 2 0 1.13 1.12
5 -2 0 877.95 28.19
-5 -2 0 915.98 34.06
5 -2 0 831.58 34.78
-5 -2 0 891.03 26.26
-5 2 0 922.64 36.87
-5 2 0 837.55 27.20
5 2 0 884.82 25.91
5 2 0 879.43 31.96
-6 -2 0 83.33 11.22
6 -2 0 63.35 8.32
6 -2 0 77.49 13.69
6 2 0 74.05 8.02
6 2 0 67.82 11.36
-6 2 0 85.93 14.57
7 -2 0 4.53 4.49
7 -2 0 0.06 2.53
7 2 0 -0.70 2.79
7 2 0 2.76 2.66
-7 2 0 3.67 3.50
8 -2 0 333.94 26.94
8 2 0 344.61 24.34
8 2 0 327.55 21.61
8 2 0 342.17 18.61
-8 2 0 325.71 26.56
9 -2 0 297.78 19.44
9 -2 0 320.32 27.81
9 2 0 296.76 18.07
-9 2 0 303.50 27.81
9 2 0 278.94 23.36
9 2 0 296.30 21.08
10 -2 0 116.70 21.42
10 -2 0 96.62 11.93
10 2 0 114.10 13.73
-10 2 0 101.19 20.50
10 2 0 103.20 18.60
10 2 0 95.88 11.29
11 -2 0 8.68 4.43
11 -2 0 -4.31 4.17
11 2 0 -2.35 3.39
11 2 0 6.54 4.46
11 2 0 2.21 5.97
-11 2 0 13.41 8.44
12 -2 0 26.42 12.13
12 -2 0 19.38 7.94
12 2 0 27.87 9.97
12 2 0 26.50 7.59
12 2 0 17.69 5.78
13 -2 0 -0.65 4.55
13 2 0 -6.24 4.88
13 2 0 -3.33 2.38
13 2 0 1.80 4.70
14 -2 0 16.85 9.78
14 -2 0 8.57 6.39
14 2 0 9.56 6.54
14 2 0 11.74 7.72
14 2 0 8.22 9.30
15 -2 0 36.26 13.72
15 -2 0 17.98 8.57
15 2 0 12.87 6.73
15 2 0 32.40 11.12
15 2 0 15.95 7.87
16 -2 0 72.18 21.20
16 -2 0 95.02 17.94
16 2 0 96.67 13.31
16 2 0 117.59 14.93
16 2 0 109.82 25.52
17 -2 0 10.16 9.35
17 -2 0 4.85 10.15
17 2 0 19.55 6.72
17 2 0 -4.78 6.50
17 2 0 7.64 10.90
17 2 0 -5.96 6.03
18 -2 0 39.39 20.71
18 2 0 18.97 15.90
18 2 0 64.33 12.57
18 2 0 46.44 11.30
18 2 0 33.19 10.26
19 -2 0 -6.73 12.81
19 2 0 14.41 7.14
19 2 0 -12.49 8.45
19 2 0 28.28 15.55
0 -3 0 1.74 2.14
0 -3 0 0.72 1.28
0 -3 0 -0.21 1.69
0 3 0 1.47 2.24
0 3 0 0.49 1.72
0 3 0 -0.95 2.55
-1 -3 0 31.75 6.80
-1 -3 0 30.90 7.87
1 -3 0 25.42 6.30
-1 -3 0 35.06 6.38
1 -3 0 32.47 6.94
1 -3 0 36.46 7.54
-1 3 0 29.05 6.79
1 3 0 25.75 6.92
-1 3 0 32.62 7.08
1 3 0 28.86 6.54
1 3 0 23.86 4.91
-1 3 0 31.75 6.68
2 -3 0 101.05 9.69
-2 -3 0 127.66 11.30
2 -3 0 108.79 11.00
-2 -3 0 118.92 9.27
-2 -3 0 120.51 12.99
2 -3 0 108.77 11.06
-2 3 0 119.28 11.04
-2 3 0 99.57 10.60
2 3 0 103.89 9.07
2 3 0 117.28 10.78
2 3 0 120.93 12.52
-2 3 0 100.80 9.44
-3 -3 0 940.74 30.19
3 -3 0 913.81 34.11
-3 -3 0 989.06 37.62
3 -3 0 951.66 32.19
3 3 0 927.21 29.82
3 3 0 987.77 36.25
3 3 0 925.08 26.54
-3 3 0 925.21 34.61
-3 3 0 930.65 31.37
-3 3 0 953.24 26.19
4 -3 0 1413.06 40.27
-4 -3 0 1543.62 48.89
4 -3 0 1344.31 44.25
-4 -3 0 1432.28 37.66
-4 3 0 1452.51 39.95
-4 3 0 1394.07 28.86
4 3 0 1410.56 34.14
-4 3 0 1399.49 45.47
4 3 0 1437.59 45.32
4 3 0 1378.80 36.65
5 -3 0 1743.91 46.50
-5 -3 0 1756.34 57.32
-5 -3 0 1728.72 42.19
5 -3 0 1705.15 53.56
5 3 0 1738.47 51.17
5 3 0 1760.37 42.14
-5 3 0 1796.84 45.55
-5 3 0 1733.77 28.43
-5 3 0 1708.90 53.81
-6 -3 0 424.05 21.41
6 -3 0 462.51 24.24
6 -3 0 400.58 27.77
-6 -3 0 441.03 28.18
-6 3 0 432.70 29.26
-6 3 0 410.14 11.04
6 3 0 396.98 20.45
-6 3 0 443.38 23.43
6 3 0 396.70 25.43
7 -3 0 -0.40 3.58
7 -3 0 4.64 4.16
-7 -3 0 4.33 3.71
-7 3 0 12.00 6.22
-7 3 0 10.42 4.50
7 3 0 4.39 3.42
8 -3 0 43.69 12.58
8 -3 0 59.21 11.38
8 3 0 71.54 13.92
-8 3 0 70.29 15.36
8 3 0 51.22 9.61
9 -3 0 2.12 5.87
9 -3 0 13.09 5.69
-9 3 0 13.35 6.58
9 3 0 17.71 7.10
9 3 0 22.66 6.19
10 -3 0 357.71 32.00
10 -3 0 380.30 25.17
10 3 0 387.63 22.96
10 3 0 400.10 27.91
-10 3 0 354.50 32.49
10 3 0 468.31 32.14
11 -3 0 60.21 16.30
11 -3 0 99.83 16.32
-11 3 0 104.80 22.44
11 3 0 101.70 18.00
11 3 0 96.80 18.58
11 3 0 106.22 13.11
12 -3 0 189.26 24.78
12 -3 0 140.17 16.37
-12 3 0 113.82 25.26
12 3 0 117.30 14.02
12 3 0 146.49 18.82
12 3 0 125.22 21.87
13 -3 0 22.29 7.91
13 3 0 19.40 8.66
13 3 0 44.94 13.91
13 3 0 23.74 8.23
14 -3 0 50.60 11.35
14 -3 0 46.07 16.49
14 3 0 69.13 15.27
14 3 0 63.64 17.72
14 3 0 40.47 10.76
15 -3 0 -15.49 12.00
15 -3 0 6.04 6.25
15 3 0 -1.38 7.93
15 3 0 3.76 5.31
15 3 0 2.59 5.21
16 -3 0 5.71 9.37
16 -3 0 3.79 9.82
16 3 0 12.74 8.57
16 3 0 -8.02 6.29
16 3 0 11.86 11.61
17 -3 0 44.43 15.79
17 -3 0 60.47 22.14
17 3 0 38.93 11.17
17 3 0 62.05 15.69
17 3 0 52.65 16.65
18 -3 0 -5.14 13.78
18 3 0 11.38 8.38
18 3 0 5.04 7.16
18 3 0 -3.32 12.55
19 -3 0 4.59 14.50
19 3 0 22.09 9.43
19 3 0 14.82 14.59
19 3 0 12.29 10.68
0 -4 0 73.98 9.50
0 -4 0 66.43 12.54
0 4 0 80.75 11.28
0 4 0 72.11 11.68
0 4 0 85.58 10.37
-1 -4 0 88.49 11.02
1 -4 0 96.75 11.09
-1 -4 0 82.20 17.24
1 -4 0 85.04 11.12
-1 -4 0 95.81 10.03
1 -4 0 74.12 12.66
1 4 0 94.19 11.36
-1 4 0 88.69 11.21
1 4 0 109.16 11.05
-1 4 0 85.23 11.00
-1 4 0 89.23 10.81
1 4 0 106.52 13.31
2 -4 0 620.18 29.03
-2 -4 0 655.46 29.00
2 -4 0 577.10 28.28
-2 -4 0 635.44 24.59
-2 -4 0 592.21 31.99
-2 4 0 597.74 28.25
-2 4 0 603.20 28.93
2 4 0 593.06 24.27
-2 4 0 608.32 26.69
2 4 0 600.50 31.04
2 4 0 655.53 29.02
-3 -4 0 103.10 11.73
3 -4 0 107.08 12.60
-3 -4 0 85.34 9.18
-3 -4 0 103.97 17.38
3 -4 0 81.02 13.55
3 4 0 87.65 12.48
-3 4 0 84.29 11.08
3 4 0 90.91 10.89
3 4 0 90.22 9.62
-3 4 0 88.73 9.91
-3 4 0 90.95 15.29
4 -4 0 12.39 5.81
4 -4 0 3.62 4.52
-4 -4 0 6.90 5.34
-4 -4 0 8.71 4.93
4 4 0 10.62 5.11
-4 4 0 14.24 7.20
4 4 0 13.08 4.47
-4 4 0 14.78 4.86
4 4 0 10.36 5.83
-4 4 0 10.66 4.77
5 -4 0 1.66 4.13
-5 -4 0 6.23 4.71
5 -4 0 2.31 2.41
-5 -4 0 7.64 5.24
5 4 0 -0.78 3.02
5 4 0 -1.39 2.20
-5 4 0 5.74 6.04
-5 4 0 -0.24 2.60
5 4 0 2.29 2.97
-5 4 0 1.27 4.17
-6 -4 0 3.60 3.01
-6 -4 0 -2.66 3.61
6 -4 0 7.55 6.43
6 -4 0 2.67 2.61
6 4 0 -0.50 2.77
-6 4 0 -0.55 3.86
-6 4 0 5.67 4.06
6 4 0 -5.18 3.05
-6 4 0 0.57 2.32
6 4 0 1.40 2.96
-7 -4 0 94.63 11.51
7 -4 0 84.33 17.60
7 -4 0 91.01 14.39
-7 4 0 93.06 6.85
7 4 0 98.85 18.51
-7 4 0 94.29 12.39
7 4 0 113.29 22.53
7 4 0 105.36 12.35
-7 4 0 89.02 17.54
8 -4 0 313.98 28.35
-8 -4 0 290.97 20.42
8 -4 0 295.65 22.03
-8 4 0 300.17 22.62
8 4 0 316.70 26.32
-8 4 0 339.97 30.01
-8 4 0 301.17 7.41
8 4 0 356.87 22.80
9 -4 0 11.81 7.96
9 -4 0 -0.44 5.49
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15 1 -9 16.05 8.10
15 1 -9 -0.61 6.06
14 -1 -9 85.94 18.35
-14 -1 9 91.90 18.60
14 -1 -9 111.65 13.72
14 1 -9 74.48 17.79
14 1 -9 85.74 15.53
14 1 -9 86.89 18.03
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-13 -1 9 -9.18 5.40
13 -1 -9 -2.53 4.95
13 -1 -9 5.82 5.46
13 1 -9 7.51 6.65
13 1 -9 1.33 5.01
13 1 -9 0.16 6.11
-13 1 9 -11.08 5.11
-12 -1 9 369.58 24.27
12 -1 -9 326.26 27.20
12 -1 -9 361.32 24.12
12 1 -9 358.31 30.54
-12 1 9 358.17 28.53
12 1 -9 358.31 27.71
12 1 -9 368.59 24.52
11 -1 -9 7.97 5.87
-11 -1 9 0.84 4.09
11 -1 -9 3.62 4.76
11 1 -9 8.52 4.74
11 1 -9 -2.60 5.27
11 1 -9 -2.41 2.75
-11 1 9 3.80 4.67
10 -1 -9 166.28 17.05
-10 -1 9 184.79 15.75
10 -1 -9 191.84 18.66
10 1 -9 142.59 13.38
-10 1 9 181.57 18.79
10 1 -9 182.66 20.27
10 1 -9 183.05 19.42
9 -1 -9 337.36 23.15
-9 -1 9 340.93 19.45
-9 1 9 348.72 24.19
9 1 -9 331.77 26.31
9 1 -9 342.29 19.02
9 1 -9 310.63 25.00
-8 -1 9 34.19 7.03
8 -1 -9 21.35 7.92
8 -1 -9 21.23 7.71
8 1 -9 18.51 8.60
8 1 -9 28.62 6.57
-8 1 9 29.31 8.81
8 1 -9 14.77 6.39
7 -1 -9 24.37 7.77
-7 -1 9 15.39 5.12
7 -1 -9 23.24 7.79
7 1 -9 13.93 5.19
7 1 -9 20.24 7.39
-7 1 9 13.25 6.51
-7 1 9 32.33 8.66
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6 -1 -9 157.29 15.58
-6 -1 9 193.53 13.42
6 -1 -9 176.41 15.83
-6 1 9 174.57 17.56
6 1 -9 174.20 17.73
6 1 -9 196.15 18.91
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5 -1 -9 1.61 2.92
5 -1 -9 1.63 2.68
-5 -1 9 3.22 2.61
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5 1 -9 0.15 4.08
5 1 -9 1.98 4.39
4 -1 -9 206.33 16.92
-4 -1 9 162.30 12.48
4 -1 -9 157.41 15.69
4 1 -9 180.72 17.84
4 1 -9 186.40 16.58
-4 1 9 197.15 18.36
3 -1 -9 747.23 32.40
3 -1 -9 801.31 34.67
-3 -1 9 762.73 27.43
3 1 -9 778.62 32.34
-3 1 9 800.16 35.69
3 1 -9 763.85 35.76
-3 1 9 755.34 38.31
2 -1 -9 276.81 20.75
-2 -1 9 247.34 21.25
-2 1 9 292.10 20.58
2 1 -9 278.68 21.47
2 1 -9 260.78 18.25
1 -1 -9 123.59 13.99
-1 -1 9 123.02 15.25
1 1 -9 138.30 12.92
1 1 -9 140.96 15.35
-1 1 9 125.19 15.70
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0 -1 -9 12.14 5.86
0 -1 9 2.68 3.75
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0 1 9 8.63 5.57
0 1 -9 12.96 4.34
0 1 9 8.00 4.88
-1 -1 -9 1213.11 29.65
-1 -1 -9 1156.07 43.20
1 -1 9 1174.11 45.91
1 1 9 1214.81 45.75
-1 1 -9 1207.57 34.19
-1 1 -9 1181.64 42.41
-2 -1 -9 25.33 8.01
2 -1 9 20.93 8.25
-2 -1 -9 25.23 4.69
2 -1 9 19.50 5.29
-2 1 -9 21.16 5.84
2 1 9 25.75 8.40
-2 1 -9 36.61 8.61
-3 -1 -9 93.14 5.39
3 -1 9 100.27 9.06
-3 -1 -9 88.69 12.43
-3 -1 -9 97.61 5.17
-3 1 -9 96.96 12.49
3 1 9 99.31 13.61
-3 1 -9 91.52 8.78
4 -1 9 603.75 20.56
-4 -1 -9 572.60 32.19
-4 1 -9 602.72 29.99
-4 1 -9 594.10 19.98
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5 -1 9 77.92 7.17
-5 -1 -9 65.48 13.38
5 -1 9 96.85 16.97
5 1 9 81.97 15.50
-5 1 -9 79.78 7.07
-5 1 -9 78.69 13.93
6 -1 9 21.68 8.42
6 -1 9 0.53 6.57
-6 -1 -9 8.55 6.89
-6 1 -9 17.89 7.62
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-6 1 -9 13.12 3.13
7 -1 9 30.90 9.45
7 -1 9 29.97 12.51
-7 -1 -9 24.91 11.05
-7 1 -9 12.08 7.61
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8 -1 9 4.77 7.79
-8 -1 -9 2.25 6.19
8 -1 9 2.85 4.68
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9 -1 9 -8.44 6.26
9 -1 9 0.98 5.01
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10 -1 9 20.78 9.54
10 -1 9 14.67 7.83
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11 -1 9 3.31 8.08
-11 -1 -9 6.24 10.40
11 -1 9 -3.71 5.97
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11 1 9 -0.17 8.57
-11 1 -9 4.80 6.25
12 -1 9 3.59 5.29
-12 -1 -9 -4.22 10.00
12 -1 9 9.33 13.83
-12 1 -9 -0.09 7.84
12 1 9 -4.01 11.81
12 1 9 11.61 7.80
-13 -1 -9 -4.74 12.62
13 -1 9 15.87 16.50
-13 1 -9 6.87 9.04
13 1 9 13.79 7.91
13 1 9 -11.86 7.57
14 -1 9 57.72 22.70
14 1 9 83.16 14.06
14 1 9 76.02 25.36
15 -1 9 -25.07 13.15
15 1 9 58.57 14.27
15 1 9 11.64 16.14
21 -2 -9 5.01 13.03
21 2 -9 -5.11 11.29
21 2 -9 21.06 11.44
20 -2 -9 -1.32 10.12
20 2 -9 -4.84 12.79
20 2 -9 18.12 12.02
20 2 -9 23.96 11.71
20 2 -9 -5.55 10.72
19 -2 -9 57.61 19.26
19 -2 -9 44.93 7.72
19 -2 -9 40.77 7.80
19 2 -9 55.94 14.60
19 2 -9 56.60 15.81
19 2 -9 44.09 13.76
19 2 -9 43.04 15.44
18 -2 -9 21.62 7.44
18 -2 -9 35.98 13.98
18 -2 -9 28.88 6.37
18 2 -9 30.50 11.21
18 2 -9 35.20 13.79
18 2 -9 18.47 12.15
18 2 -9 20.65 10.99
17 -2 -9 2.30 6.02
17 -2 -9 -0.93 7.64
17 2 -9 10.82 8.27
17 2 -9 12.97 10.91
17 2 -9 3.52 7.78
16 -2 -9 58.68 17.67
16 -2 -9 68.53 14.20
16 2 -9 46.62 13.14
16 2 -9 54.83 13.92
16 2 -9 69.42 21.85
15 -2 -9 45.33 8.82
15 -2 -9 37.40 14.64
-15 2 9 5.90 11.78
15 2 -9 43.40 13.51
15 2 -9 34.61 10.22
14 -2 -9 377.02 32.97
14 -2 -9 318.79 21.01
14 2 -9 278.26 33.18
14 2 -9 360.25 32.02
-14 2 9 327.88 30.68
13 -2 -9 1027.51 37.42
13 -2 -9 1101.72 54.46
-13 2 9 1035.82 53.54
13 2 -9 1033.23 38.59
13 2 -9 1031.44 52.90
12 -2 -9 67.72 12.07
12 -2 -9 62.98 15.56
12 2 -9 75.62 17.37
12 2 -9 74.10 11.68
-12 2 9 100.37 19.42
-11 -2 9 432.15 22.49
11 -2 -9 427.41 24.67
11 -2 -9 442.88 31.38
-11 2 9 418.35 31.63
11 2 -9 426.52 21.11
11 2 -9 416.23 31.93
-10 -2 9 615.79 24.20
10 -2 -9 577.24 28.81
10 -2 -9 617.34 36.24
-10 2 9 599.42 36.51
10 2 -9 582.46 22.52
10 2 -9 580.28 36.42
9 -2 -9 15.51 5.94
9 -2 -9 21.33 8.32
-9 -2 9 17.10 4.83
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9 2 -9 22.02 5.16
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8 -2 -9 22.67 6.98
8 -2 -9 34.46 10.59
8 2 -9 33.05 5.52
8 2 -9 15.22 7.35
-8 2 9 37.56 10.64
-8 2 9 20.53 7.49
-7 -2 9 544.20 17.85
7 -2 -9 547.09 28.87
7 -2 -9 548.45 31.11
7 2 -9 562.70 32.62
-7 2 9 514.41 32.26
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6 -2 -9 247.77 19.56
6 -2 -9 237.27 20.17
-6 -2 9 252.08 12.30
6 2 -9 282.83 22.87
-6 2 9 255.53 21.33
5 -2 -9 773.37 44.11
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5 -2 -9 720.38 33.30
-5 2 9 738.37 43.40
5 2 -9 780.99 36.46
5 2 -9 776.10 39.32
-5 2 9 827.58 37.27
4 -2 -9 120.28 13.99
-4 -2 9 130.46 14.08
-4 -2 9 128.82 9.98
-4 2 9 107.40 14.08
4 2 -9 124.15 15.91
4 2 -9 129.40 21.61
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3 -2 -9 10.55 5.07
-3 -2 9 2.11 3.39
3 -2 -9 4.80 3.97
-3 2 9 5.03 4.07
-3 2 9 2.06 4.54
3 2 -9 2.80 4.38
3 2 -9 -2.55 2.28
2 -2 -9 118.18 13.94
-2 -2 9 97.72 12.27
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-2 2 9 105.21 13.85
2 2 -9 103.86 13.90
2 2 -9 114.62 13.21
1 -2 -9 373.23 19.00
1 -2 -9 390.35 25.69
-1 2 9 408.81 26.51
1 2 -9 407.61 27.06
1 2 -9 419.23 24.09
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0 -2 9 72.59 11.87
0 -2 -9 79.96 8.47
0 -2 -9 77.93 14.51
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0 2 -9 84.41 15.14
0 2 -9 72.45 11.88
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-1 -2 -9 358.49 25.31
-1 -2 -9 371.67 16.02
1 -2 9 377.85 20.99
-1 2 -9 333.34 20.34
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1 2 9 345.71 24.97
-1 2 -9 403.10 25.52
-2 -2 -9 1.09 4.61
-2 -2 -9 7.80 3.17
2 -2 9 4.11 3.62
2 2 9 10.75 6.01
2 2 9 6.10 4.91
-2 2 -9 4.48 3.82
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3 -2 9 45.46 12.59
-3 -2 -9 55.16 5.09
3 -2 9 51.14 9.27
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7 -2 9 48.68 15.20
7 -2 9 46.42 8.09
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8 -2 9 241.81 30.02
8 -2 9 253.43 14.83
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10 -2 9 50.60 17.46
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11 -2 9 37.57 5.29
11 -2 9 44.87 17.13
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11 2 9 42.26 17.82
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12 -2 9 75.27 22.38
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-12 2 -9 91.47 13.86
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14 -2 9 121.62 26.98
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20 -3 -9 63.94 23.31
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20 3 -9 36.71 15.79
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18 -3 -9 3.74 13.28
18 -3 -9 9.47 3.62
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17 3 -9 55.82 14.04
16 -3 -9 20.54 14.08
16 -3 -9 25.03 6.31
16 3 -9 21.34 11.49
16 3 -9 10.43 8.87
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15 -3 -9 127.36 30.11
15 -3 -9 102.45 14.06
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15 3 -9 160.26 16.69
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14 -3 -9 158.26 27.40
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13 -3 -9 19.51 8.98
13 -3 -9 18.51 9.12
13 -3 -9 17.10 6.56
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12 -3 -9 158.63 21.63
12 -3 -9 144.33 18.82
12 -3 -9 147.59 14.23
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11 -3 -9 -7.12 5.76
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10 -3 -9 437.13 30.20
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6 -3 -9 292.33 24.40
6 -3 -9 276.71 21.23
6 -3 -9 289.92 21.87
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5 -3 -9 116.66 14.57
5 -3 -9 133.86 16.34
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3 -3 -9 42.30 9.07
3 -3 -9 31.37 8.44
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2 -3 -9 15.96 5.80
2 -3 -9 8.16 5.30
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1 -3 -9 61.99 10.19
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1 -3 -9 63.38 13.99
1 3 -9 68.32 14.32
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1 3 -9 57.54 11.81
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19 4 -9 54.95 17.44
19 4 -9 59.55 15.97
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18 4 -9 11.03 8.47
18 4 -9 35.45 8.45
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12 -4 -9 284.78 30.07
12 -4 -9 304.04 33.12
12 -4 -9 265.51 19.71
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12 4 -9 265.53 7.77
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11 -4 -9 291.04 21.02
11 -4 -9 287.67 29.77
11 -4 -9 246.17 24.75
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5 -1 -24 0.48 11.50
5 1 -24 -2.05 13.15
4 -1 -24 -4.15 12.73
4 1 -24 -20.00 12.04
-4 1 24 -14.76 15.22
11 -2 -24 75.38 33.04
11 2 -24 60.21 23.38
10 -2 -24 -4.06 9.94
9 -2 -24 -9.45 9.51
9 2 -24 -24.42 10.76
8 -2 -24 12.86 18.10
-8 2 24 47.70 21.67
8 2 -24 5.77 14.04
7 -2 -24 -5.39 12.27
7 2 -24 8.25 11.69
-7 2 24 14.30 17.78
6 -2 -24 29.28 12.53
-6 2 24 33.20 16.22
6 2 -24 8.60 12.88
5 -2 -24 17.21 13.84
-5 2 24 6.11 15.35
5 2 -24 14.31 14.89
0 0 0 0.00 0.00
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7456
_exptl_absorpt_correction_T_min 0.7054
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71080 16.490 9.298 19.043 90.040 113.417 90.000
)
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 28824
_shelx_res_file
;
TITL 220192313150k_0m_a.res in P2(1)/c
220192313150k_0m.res
created by SHELXL-2018/3 at 18:08:09 on 25-May-2019
REM Old TITL 220192313150k_0m in P21/c #14
REM SHELXT solution in P2(1)/c
REM R1 0.171, Rweak 0.009, Alpha 0.033, Orientation as input
REM Formula found by SHELXT: C32 O2 N2 S
CELL 0.71073 16.4855 9.2994 19.0422 90 113.403 90
ZERR 4 0.0004 0.0003 0.0005 0 0.001 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H N O S
UNIT 132 108 4 8 4
EQIV $1 +X,0.5-Y,0.5+Z
EQIV $2 1-X,-0.5+Y,0.5-Z
L.S. 14
PLAN 2
SIZE 0.2 0.15 0.15
TEMP -123.15
HTAB C1 O1_$1
HTAB C13 O1_$2
HTAB N1 O2_$2
BOND $H
list 4
fmap 2
acta
REM
REM
REM
WGHT 0.033600 1.342800
FVAR 0.63658
S1 5 0.478868 0.348666 0.275576 11.00000 0.02811 0.03011 =
0.03504 0.00687 0.00174 0.00229
O1 4 0.410121 0.316397 0.203192 11.00000 0.03083 0.05028 =
0.03435 0.01225 -0.00192 -0.00169
O2 4 0.501411 0.495840 0.297545 11.00000 0.03966 0.02701 =
0.06180 0.00610 0.00462 0.00454
N1 3 0.567413 0.270358 0.274892 11.00000 0.02671 0.02857 =
0.02656 -0.00054 0.00331 -0.00419
AFIX 3
H1 2 0.545653 0.188178 0.253622 11.00000 -1.20000
AFIX 0
C1 1 0.391303 0.071909 0.524155 11.00000 0.06044 0.15658 =
0.05881 0.04155 0.03843 0.03063
AFIX 137
H1A 2 0.361562 0.142383 0.544023 11.00000 -1.50000
H1B 2 0.445648 0.039013 0.565780 11.00000 -1.50000
H1C 2 0.352040 -0.010334 0.502755 11.00000 -1.50000
AFIX 0
C2 1 0.413916 0.140812 0.462300 11.00000 0.03686 0.10409 =
0.04401 0.01933 0.02050 0.02117
C3 1 0.374372 0.093850 0.387626 11.00000 0.04175 0.06578 =
0.05689 0.01362 0.02520 0.00506
AFIX 43
H3 2 0.333116 0.016937 0.375356 11.00000 -1.20000
AFIX 0
C4 1 0.393750 0.156883 0.330138 11.00000 0.03850 0.04947 =
0.03925 0.00018 0.01500 -0.00063
AFIX 43
H4 2 0.366180 0.123221 0.278958 11.00000 -1.20000
AFIX 0
C5 1 0.453515 0.269096 0.347928 11.00000 0.02776 0.04015 =
0.03490 0.00361 0.00827 0.00977
C6 1 0.494070 0.318538 0.422751 11.00000 0.03824 0.07218 =
0.04110 -0.00854 0.01030 0.00126
AFIX 43
H6 2 0.535185 0.395676 0.435239 11.00000 -1.20000
AFIX 0
C7 1 0.473222 0.252915 0.478612 11.00000 0.04525 0.11766 =
0.03415 -0.00515 0.01298 0.00946
AFIX 43
H7 2 0.500673 0.286203 0.529872 11.00000 -1.20000
AFIX 0
C8 1 0.649291 0.271801 0.340782 11.00000 0.02536 0.02639 =
0.02135 0.00172 0.00788 -0.00117
C9 1 0.691102 0.400886 0.369721 11.00000 0.02698 0.02180 =
0.02584 0.00363 0.00852 0.00198
AFIX 43
H9 2 0.664981 0.488813 0.346097 11.00000 -1.20000
AFIX 0
C10 1 0.771164 0.402498 0.433212 11.00000 0.02796 0.02363 =
0.02387 -0.00110 0.01095 0.00022
C11 1 0.809721 0.272744 0.466148 11.00000 0.02713 0.02778 =
0.02275 -0.00063 0.00383 0.00257
AFIX 43
H11 2 0.864296 0.272634 0.509588 11.00000 -1.20000
AFIX 0
C12 1 0.768944 0.144278 0.435916 11.00000 0.03580 0.01966 =
0.03273 0.00358 0.00753 0.00388
AFIX 43
H12 2 0.796231 0.056072 0.458079 11.00000 -1.20000
AFIX 0
C13 1 0.688475 0.142888 0.373460 11.00000 0.03350 0.02247 =
0.02913 -0.00261 0.00786 -0.00341
AFIX 43
H13 2 0.660350 0.054175 0.353173 11.00000 -1.20000
AFIX 0
C14 1 0.815057 0.544541 0.460579 11.00000 0.02465 0.02293 =
0.02567 0.00118 0.00894 0.00160
C15 1 0.837945 0.589393 0.533045 11.00000 0.02526 0.02617 =
0.02516 -0.00188 0.00825 0.00120
C16 1 0.816373 0.501907 0.589818 11.00000 0.03895 0.02713 =
0.02471 -0.00733 0.01567 -0.00490
C17 1 0.883967 0.438166 0.651322 11.00000 0.04889 0.03460 =
0.02741 0.00228 0.01237 0.00052
AFIX 43
H17 2 0.943544 0.452104 0.657594 11.00000 -1.20000
AFIX 0
C18 1 0.866119 0.354763 0.703607 11.00000 0.08298 0.03474 =
0.03169 0.00396 0.02299 -0.00110
AFIX 43
H18 2 0.913093 0.310003 0.744624 11.00000 -1.20000
AFIX 0
C19 1 0.780360 0.336708 0.696163 11.00000 0.10330 0.04342 =
0.04208 -0.00531 0.04342 -0.02439
AFIX 43
H19 2 0.767787 0.279312 0.731882 11.00000 -1.20000
AFIX 0
C20 1 0.712673 0.402376 0.636555 11.00000 0.06775 0.07033 =
0.05930 -0.01155 0.04194 -0.02987
AFIX 43
H20 2 0.653456 0.391603 0.631929 11.00000 -1.20000
AFIX 0
C21 1 0.730305 0.484255 0.583132 11.00000 0.04130 0.05555 =
0.03941 -0.00464 0.01858 -0.01122
AFIX 43
H21 2 0.683113 0.528171 0.541942 11.00000 -1.20000
AFIX 0
C22 1 0.883749 0.729206 0.561423 11.00000 0.02879 0.02661 =
0.01945 0.00054 0.00592 -0.00312
C23 1 0.962700 0.763818 0.554879 11.00000 0.03036 0.03867 =
0.02859 -0.00123 0.00801 -0.00408
AFIX 43
H23 2 0.989553 0.696079 0.533463 11.00000 -1.20000
AFIX 0
C24 1 1.002292 0.896168 0.579350 11.00000 0.03222 0.04452 =
0.03737 0.00048 0.00495 -0.01463
AFIX 43
H24 2 1.056548 0.918086 0.575289 11.00000 -1.20000
AFIX 0
C25 1 0.963614 0.996127 0.609500 11.00000 0.04696 0.03079 =
0.03167 -0.00108 -0.00003 -0.01291
AFIX 43
H25 2 0.990333 1.087627 0.625135 11.00000 -1.20000
AFIX 0
C26 1 0.885937 0.963000 0.616933 11.00000 0.05190 0.02767 =
0.02753 -0.00212 0.00872 0.00218
AFIX 43
H26 2 0.858986 1.032024 0.637569 11.00000 -1.20000
AFIX 0
C27 1 0.846879 0.829167 0.594393 11.00000 0.03755 0.02828 =
0.02669 0.00017 0.01139 -0.00067
AFIX 43
H27 2 0.794589 0.805785 0.601563 11.00000 -1.20000
AFIX 0
C28 1 0.827675 0.630153 0.399611 11.00000 0.02200 0.02615 =
0.02275 -0.00167 0.00560 -0.00430
C29 1 0.866049 0.566567 0.354041 11.00000 0.03833 0.03125 =
0.03360 0.00281 0.01444 0.00915
AFIX 43
H29 2 0.886986 0.470414 0.363938 11.00000 -1.20000
AFIX 0
C30 1 0.873984 0.642180 0.294421 11.00000 0.03958 0.05248 =
0.02890 0.00111 0.01805 0.00194
AFIX 43
H30 2 0.900910 0.597820 0.264159 11.00000 -1.20000
AFIX 0
C31 1 0.843138 0.781272 0.278623 11.00000 0.03542 0.04307 =
0.02555 0.00689 0.00792 -0.00922
AFIX 43
H31 2 0.848817 0.832836 0.237745 11.00000 -1.20000
AFIX 0
C32 1 0.804117 0.844629 0.322523 11.00000 0.03803 0.02794 =
0.03063 0.00286 0.00939 -0.00421
AFIX 43
H32 2 0.782372 0.940221 0.311706 11.00000 -1.20000
AFIX 0
C33 1 0.796304 0.770139 0.382334 11.00000 0.03055 0.02511 =
0.02516 -0.00113 0.00917 -0.00213
AFIX 43
H33 2 0.769061 0.815278 0.412139 11.00000 -1.20000
AFIX 0
HKLF 4
REM 220192313150k_0m_a.res in P2(1)/c
REM wR2 = 0.1173, GooF = S = 1.071, Restrained GooF = 1.071 for all data
REM R1 = 0.0512 for 4165 Fo > 4sig(Fo) and 0.0925 for all 6150 data
REM 335 parameters refined using 0 restraints
END
WGHT 0.0336 1.3430
REM Highest difference peak 0.234, deepest hole -0.367, 1-sigma level 0.048
Q1 1 0.8049 0.5906 0.4829 11.00000 0.05 0.23
Q2 1 0.3347 0.0869 0.5172 11.00000 0.05 0.22
;
_shelx_res_checksum 5103
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
S S1 0.47887(3) 0.34867(6) 0.27558(3) 0.03448(15) Uani d 1
O O1 0.41012(9) 0.31640(17) 0.20319(8) 0.0432(4) Uani d 1
O O2 0.50141(10) 0.49584(15) 0.29755(9) 0.0477(4) Uani d 1
N N1 0.56741(10) 0.27036(17) 0.27489(9) 0.0296(4) Uani d 1
H H1 0.545653 0.188178 0.253622 0.035 Uiso d 1
C C1 0.3913(2) 0.0719(4) 0.52415(17) 0.0873(12) Uani d 1
H H1A 0.361562 0.142383 0.544023 0.131 Uiso calc 1
H H1B 0.445648 0.039013 0.565780 0.131 Uiso calc 1
H H1C 0.352040 -0.010334 0.502755 0.131 Uiso calc 1
C C2 0.41392(16) 0.1408(4) 0.46230(15) 0.0603(8) Uani d 1
C C3 0.37437(16) 0.0939(3) 0.38763(15) 0.0530(7) Uani d 1
H H3 0.333116 0.016937 0.375356 0.064 Uiso calc 1
C C4 0.39375(15) 0.1569(3) 0.33014(13) 0.0425(5) Uani d 1
H H4 0.366180 0.123221 0.278958 0.051 Uiso calc 1
C C5 0.45352(13) 0.2691(2) 0.34793(12) 0.0356(5) Uani d 1
C C6 0.49407(16) 0.3185(3) 0.42275(14) 0.0522(7) Uani d 1
H H6 0.535185 0.395676 0.435239 0.063 Uiso calc 1
C C7 0.47322(18) 0.2529(4) 0.47861(15) 0.0666(9) Uani d 1
H H7 0.500673 0.286203 0.529872 0.080 Uiso calc 1
C C8 0.64929(12) 0.2718(2) 0.34078(10) 0.0248(4) Uani d 1
C C9 0.69110(12) 0.4009(2) 0.36972(11) 0.0255(4) Uani d 1
H H9 0.664981 0.488813 0.346097 0.031 Uiso calc 1
C C10 0.77116(12) 0.40250(19) 0.43321(11) 0.0249(4) Uani d 1
C C11 0.80972(12) 0.2727(2) 0.46615(11) 0.0278(4) Uani d 1
H H11 0.864296 0.272634 0.509588 0.033 Uiso calc 1
C C12 0.76894(13) 0.1443(2) 0.43592(11) 0.0313(5) Uani d 1
H H12 0.796231 0.056072 0.458079 0.038 Uiso calc 1
C C13 0.68847(13) 0.1429(2) 0.37346(11) 0.0298(4) Uani d 1
H H13 0.660350 0.054175 0.353173 0.036 Uiso calc 1
C C14 0.81506(12) 0.54454(19) 0.46058(11) 0.0247(4) Uani d 1
C C15 0.83795(12) 0.5894(2) 0.53304(11) 0.0261(4) Uani d 1
C C16 0.81637(13) 0.5019(2) 0.58982(11) 0.0293(4) Uani d 1
C C17 0.88397(15) 0.4382(2) 0.65132(12) 0.0378(5) Uani d 1
H H17 0.943544 0.452104 0.657594 0.045 Uiso calc 1
C C18 0.86612(19) 0.3548(2) 0.70361(13) 0.0497(6) Uani d 1
H H18 0.913093 0.310003 0.744624 0.060 Uiso calc 1
C C19 0.7804(2) 0.3367(3) 0.69616(15) 0.0584(8) Uani d 1
H H19 0.767787 0.279312 0.731882 0.070 Uiso calc 1
C C20 0.71267(19) 0.4024(3) 0.63656(16) 0.0605(8) Uani d 1
H H20 0.653456 0.391603 0.631929 0.073 Uiso calc 1
C C21 0.73031(15) 0.4843(3) 0.58313(13) 0.0446(6) Uani d 1
H H21 0.683113 0.528171 0.541942 0.054 Uiso calc 1
C C22 0.88375(12) 0.7292(2) 0.56142(10) 0.0261(4) Uani d 1
C C23 0.96270(13) 0.7638(2) 0.55488(11) 0.0337(5) Uani d 1
H H23 0.989553 0.696079 0.533463 0.040 Uiso calc 1
C C24 1.00229(14) 0.8962(2) 0.57935(12) 0.0408(6) Uani d 1
H H24 1.056548 0.918086 0.575289 0.049 Uiso calc 1
C C25 0.96361(15) 0.9961(2) 0.60950(12) 0.0414(6) Uani d 1
H H25 0.990333 1.087627 0.625135 0.050 Uiso calc 1
C C26 0.88594(15) 0.9630(2) 0.61693(12) 0.0379(5) Uani d 1
H H26 0.858986 1.032024 0.637569 0.046 Uiso calc 1
C C27 0.84688(14) 0.8292(2) 0.59439(11) 0.0313(5) Uani d 1
H H27 0.794589 0.805785 0.601563 0.038 Uiso calc 1
C C28 0.82767(12) 0.6302(2) 0.39961(10) 0.0247(4) Uani d 1
C C29 0.86605(13) 0.5666(2) 0.35404(12) 0.0343(5) Uani d 1
H H29 0.886986 0.470414 0.363938 0.041 Uiso calc 1
C C30 0.87398(14) 0.6422(3) 0.29442(12) 0.0389(5) Uani d 1
H H30 0.900910 0.597820 0.264159 0.047 Uiso calc 1
C C31 0.84314(13) 0.7813(2) 0.27862(12) 0.0360(5) Uani d 1
H H31 0.848817 0.832836 0.237745 0.043 Uiso calc 1
C C32 0.80412(13) 0.8446(2) 0.32252(11) 0.0335(5) Uani d 1
H H32 0.782372 0.940221 0.311706 0.040 Uiso calc 1
C C33 0.79630(12) 0.7701(2) 0.38233(11) 0.0275(4) Uani d 1
H H33 0.769061 0.815278 0.412139 0.033 Uiso calc 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 0.0281(3) 0.0301(3) 0.0350(3) 0.0023(2) 0.0017(2) 0.0069(2)
O1 0.0308(8) 0.0503(10) 0.0343(8) -0.0017(7) -0.0019(7) 0.0122(7)
O2 0.0397(9) 0.0270(8) 0.0618(11) 0.0045(7) 0.0046(8) 0.0061(7)
N1 0.0267(8) 0.0286(9) 0.0266(9) -0.0042(7) 0.0033(7) -0.0005(7)
C1 0.0604(18) 0.157(3) 0.0588(19) 0.031(2) 0.0384(16) 0.042(2)
C2 0.0369(13) 0.104(2) 0.0440(15) 0.0212(15) 0.0205(12) 0.0193(15)
C3 0.0417(13) 0.0658(17) 0.0569(17) 0.0051(12) 0.0252(13) 0.0136(14)
C4 0.0385(12) 0.0495(14) 0.0392(13) -0.0006(11) 0.0150(10) 0.0002(11)
C5 0.0278(10) 0.0402(12) 0.0349(12) 0.0098(9) 0.0083(9) 0.0036(10)
C6 0.0382(13) 0.0722(18) 0.0411(14) 0.0013(12) 0.0103(11) -0.0085(13)
C7 0.0452(15) 0.118(3) 0.0341(14) 0.0095(17) 0.0130(12) -0.0052(16)
C8 0.0254(9) 0.0264(10) 0.0214(10) -0.0012(8) 0.0079(8) 0.0017(8)
C9 0.0270(9) 0.0218(9) 0.0258(10) 0.0020(8) 0.0085(8) 0.0036(8)
C10 0.0280(9) 0.0236(9) 0.0239(10) 0.0002(8) 0.0109(8) -0.0011(8)
C11 0.0271(10) 0.0278(10) 0.0228(10) 0.0026(8) 0.0038(8) -0.0006(8)
C12 0.0358(11) 0.0197(9) 0.0327(11) 0.0039(8) 0.0075(9) 0.0036(8)
C13 0.0335(10) 0.0225(10) 0.0291(11) -0.0034(8) 0.0079(9) -0.0026(8)
C14 0.0247(9) 0.0229(9) 0.0257(10) 0.0016(7) 0.0089(8) 0.0012(8)
C15 0.0253(9) 0.0262(10) 0.0252(10) 0.0012(8) 0.0083(8) -0.0019(8)
C16 0.0389(11) 0.0271(10) 0.0247(10) -0.0049(9) 0.0157(9) -0.0073(8)
C17 0.0489(13) 0.0346(12) 0.0274(11) 0.0005(10) 0.0124(10) 0.0023(9)
C18 0.0830(19) 0.0347(12) 0.0317(13) -0.0011(13) 0.0230(13) 0.0040(10)
C19 0.103(2) 0.0434(15) 0.0421(15) -0.0244(15) 0.0434(16) -0.0053(12)
C20 0.0677(18) 0.0703(19) 0.0593(18) -0.0299(15) 0.0419(16) -0.0115(15)
C21 0.0413(13) 0.0555(15) 0.0394(13) -0.0112(11) 0.0186(11) -0.0046(11)
C22 0.0288(10) 0.0266(10) 0.0194(9) -0.0031(8) 0.0059(8) 0.0005(8)
C23 0.0304(10) 0.0387(12) 0.0286(11) -0.0041(9) 0.0080(9) -0.0012(9)
C24 0.0322(11) 0.0445(13) 0.0374(13) -0.0146(10) 0.0050(10) 0.0005(10)
C25 0.0470(13) 0.0308(11) 0.0317(12) -0.0129(10) 0.0000(10) -0.0011(9)
C26 0.0519(14) 0.0277(11) 0.0275(11) 0.0022(10) 0.0087(10) -0.0021(9)
C27 0.0375(11) 0.0283(11) 0.0267(11) -0.0007(9) 0.0114(9) 0.0002(8)
C28 0.0220(9) 0.0261(10) 0.0228(10) -0.0043(7) 0.0056(8) -0.0017(8)
C29 0.0383(11) 0.0313(11) 0.0336(12) 0.0091(9) 0.0144(10) 0.0028(9)
C30 0.0396(12) 0.0525(14) 0.0289(11) 0.0019(10) 0.0181(10) 0.0011(10)
C31 0.0354(11) 0.0431(13) 0.0255(11) -0.0092(10) 0.0079(9) 0.0069(9)
C32 0.0380(11) 0.0279(11) 0.0306(11) -0.0042(9) 0.0094(9) 0.0029(9)
C33 0.0305(10) 0.0251(10) 0.0252(10) -0.0021(8) 0.0092(8) -0.0011(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O1 S1 O2 119.77(9)
O1 S1 N1 105.53(9)
O1 S1 C5 108.94(10)
O2 S1 N1 107.34(9)
O2 S1 C5 106.74(11)
N1 S1 C5 108.07(9)
S1 N1 H1 100.9
C8 N1 S1 121.49(13)
C8 N1 H1 119.0
H1A C1 H1B 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C2 C1 H1A 109.5
C2 C1 H1B 109.5
C2 C1 H1C 109.5
C3 C2 C1 120.5(3)
C7 C2 C1 121.2(3)
C7 C2 C3 118.3(2)
C2 C3 H3 119.4
C2 C3 C4 121.2(3)
C4 C3 H3 119.4
C3 C4 H4 120.3
C5 C4 C3 119.4(2)
C5 C4 H4 120.3
C4 C5 S1 119.68(17)
C4 C5 C6 120.5(2)
C6 C5 S1 119.86(19)
C5 C6 H6 120.7
C7 C6 C5 118.5(3)
C7 C6 H6 120.7
C2 C7 C6 122.1(3)
C2 C7 H7 118.9
C6 C7 H7 118.9
C9 C8 N1 120.24(16)
C9 C8 C13 120.09(16)
C13 C8 N1 119.61(16)
C8 C9 H9 119.8
C8 C9 C10 120.36(17)
C10 C9 H9 119.8
C9 C10 C11 119.21(17)
C9 C10 C14 118.20(16)
C11 C10 C14 122.49(16)
C10 C11 H11 119.9
C12 C11 C10 120.21(17)
C12 C11 H11 119.9
C11 C12 H12 119.7
C11 C12 C13 120.52(17)
C13 C12 H12 119.7
C8 C13 H13 120.2
C12 C13 C8 119.57(17)
C12 C13 H13 120.2
C15 C14 C10 122.07(17)
C15 C14 C28 124.43(17)
C28 C14 C10 113.48(16)
C14 C15 C16 121.32(17)
C14 C15 C22 122.50(18)
C22 C15 C16 116.16(16)
C17 C16 C15 119.83(19)
C21 C16 C15 121.65(19)
C21 C16 C17 118.5(2)
C16 C17 H17 119.4
C18 C17 C16 121.2(2)
C18 C17 H17 119.4
C17 C18 H18 120.0
C19 C18 C17 119.9(2)
C19 C18 H18 120.0
C18 C19 H19 120.2
C18 C19 C20 119.6(2)
C20 C19 H19 120.2
C19 C20 H20 119.7
C19 C20 C21 120.6(3)
C21 C20 H20 119.7
C16 C21 C20 120.2(2)
C16 C21 H21 119.9
C20 C21 H21 119.9
C23 C22 C15 121.66(18)
C27 C22 C15 119.81(17)
C27 C22 C23 118.53(18)
C22 C23 H23 119.8
C24 C23 C22 120.5(2)
C24 C23 H23 119.8
C23 C24 H24 119.8
C25 C24 C23 120.4(2)
C25 C24 H24 119.8
C24 C25 H25 120.1
C24 C25 C26 119.7(2)
C26 C25 H25 120.1
C25 C26 H26 119.9
C25 C26 C27 120.3(2)
C27 C26 H26 119.9
C22 C27 H27 119.8
C26 C27 C22 120.5(2)
C26 C27 H27 119.8
C29 C28 C14 119.84(17)
C33 C28 C14 122.06(17)
C33 C28 C29 117.92(18)
C28 C29 H29 119.7
C30 C29 C28 120.62(19)
C30 C29 H29 119.7
C29 C30 H30 119.7
C31 C30 C29 120.6(2)
C31 C30 H30 119.7
C30 C31 H31 120.3
C32 C31 C30 119.4(2)
C32 C31 H31 120.3
C31 C32 H32 119.8
C31 C32 C33 120.4(2)
C33 C32 H32 119.8
C28 C33 H33 119.5
C32 C33 C28 121.09(19)
C32 C33 H33 119.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 O1 1.4260(15)
S1 O2 1.4362(15)
S1 N1 1.6360(17)
S1 C5 1.754(2)
N1 H1 0.8726
N1 C8 1.432(2)
C1 H1A 0.9800
C1 H1B 0.9800
C1 H1C 0.9800
C1 C2 1.512(4)
C2 C3 1.379(4)
C2 C7 1.378(4)
C3 H3 0.9500
C3 C4 1.386(3)
C4 H4 0.9500
C4 C5 1.382(3)
C5 C6 1.390(3)
C6 H6 0.9500
C6 C7 1.383(4)
C7 H7 0.9500
C8 C9 1.385(3)
C8 C13 1.386(3)
C9 H9 0.9500
C9 C10 1.392(3)
C10 C11 1.392(3)
C10 C14 1.497(3)
C11 H11 0.9500
C11 C12 1.380(3)
C12 H12 0.9500
C12 C13 1.386(3)
C13 H13 0.9500
C14 C15 1.344(3)
C14 C28 1.489(3)
C15 C16 1.504(3)
C15 C22 1.493(3)
C16 C17 1.389(3)
C16 C21 1.383(3)
C17 H17 0.9500
C17 C18 1.383(3)
C18 H18 0.9500
C18 C19 1.374(4)
C19 H19 0.9500
C19 C20 1.379(4)
C20 H20 0.9500
C20 C21 1.391(3)
C21 H21 0.9500
C22 C23 1.394(3)
C22 C27 1.390(3)
C23 H23 0.9500
C23 C24 1.384(3)
C24 H24 0.9500
C24 C25 1.375(3)
C25 H25 0.9500
C25 C26 1.378(3)
C26 H26 0.9500
C26 C27 1.389(3)
C27 H27 0.9500
C28 C29 1.392(3)
C28 C33 1.391(3)
C29 H29 0.9500
C29 C30 1.385(3)
C30 H30 0.9500
C30 C31 1.379(3)
C31 H31 0.9500
C31 C32 1.374(3)
C32 H32 0.9500
C32 C33 1.382(3)
C33 H33 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
_geom_hbond_publ_flag
N1 H1 O2 2_645 0.87 2.04 2.909(2) 177.8 yes
C1 H1A O1 4_566 0.98 2.84 3.458(4) 122.1 yes
C13 H13 O1 2_645 0.95 2.53 3.479(2) 177.7 yes
_cod_database_fobs_code 2021709