#------------------------------------------------------------------------------
#$Date: 2020-12-05 07:25:49 +0200 (Sat, 05 Dec 2020) $
#$Revision: 259552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/22/2022286.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_2022286
loop_
_publ_author_name
'Rosiak, Damian'
'Okuniewski, Andrzej'
'Chojnacki, Jaros\/law'
_publ_section_title
;
The influence of the type of halogen substituent and its position on the
molecular conformation, intermolecular interactions and crystal packing
for a series of 1-benzoyl-3-(halogenophenyl)thioureas
;
_journal_coeditor_code WP3011
_journal_issue 1
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi 10.1107/S2053229620015594
_journal_volume 77
_journal_year 2021
_chemical_formula_iupac 'C14 H11 I N2 O S'
_chemical_formula_moiety 'C14 H11 I N2 O S'
_chemical_formula_sum 'C14 H11 I N2 O S'
_chemical_formula_weight 382.21
_chemical_name_common 1-Benzoyl-3-o-iodophenylthiourea
_chemical_name_systematic
;
1-Benzoyl-3-(2-iodophenyl)thiourea
;
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha 84.408(9)
_cell_angle_beta 89.142(9)
_cell_angle_gamma 65.933(8)
_cell_formula_units_Z 2
_cell_length_a 6.2410(7)
_cell_length_b 7.2420(8)
_cell_length_c 16.709(2)
_cell_measurement_reflns_used 15454
_cell_measurement_temperature 125
_cell_measurement_theta_max 58.91
_cell_measurement_theta_min 5.00
_cell_volume 686.02(14)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2009)
;
_computing_data_reduction
;
X-RED32 (Stoe & Cie, 2009)
;
_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 125.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type 'Stoe IPDS 2T'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0256
_diffrn_reflns_av_unetI/netI 0.0232
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -22
_diffrn_reflns_number 7847
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 28.976
_diffrn_reflns_theta_min 2.450
_exptl_absorpt_coefficient_mu 2.479
_exptl_absorpt_correction_T_max 0.6438
_exptl_absorpt_correction_T_min 0.4049
_exptl_absorpt_correction_type integration
_exptl_absorpt_process_details
;
[X-RED32 (Stoe & Cie, 2009), by Gaussian integration,
analogous to Coppens (1970)]
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.850
_exptl_crystal_description needle
_exptl_crystal_F_000 372
_exptl_crystal_size_max 0.384
_exptl_crystal_size_mid 0.363
_exptl_crystal_size_min 0.199
_refine_diff_density_max 0.703
_refine_diff_density_min -0.937
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.068
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 172
_refine_ls_number_reflns 3616
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.068
_refine_ls_R_factor_all 0.0284
_refine_ls_R_factor_gt 0.0276
_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^)+(0.0390P)^2^+0.7088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0715
_refine_ls_wR_factor_ref 0.0721
_reflns_number_gt 3508
_reflns_number_total 3616
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wp3011sup1.cif
_cod_data_source_block 7
_cod_database_code 2022286
_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 0.450
_shelx_estimated_absorpt_t_max 0.638
_shelx_hkl_file
;
-4 -1 19 75.34 1.65
-4 -1 20 57.94 1.68
-4 0 19 150.19 2.03
-3 -4 13 12.39 0.79
-3 -4 14 60.99 1.29
-3 3 13 320.86 2.83
-3 4 17 288.16 2.94
-2 -5 12 338.16 2.19
-2 3 7 446.20 3.89
0 -6 11 287.50 2.06
0 1 0 356.00 5.18
1 8 7 170.27 2.43
2 9 7 188.29 2.49
3 3 -3 109.16 1.25
5 5 -3 67.66 1.06
5 7 -1 452.14 2.03
5 9 2 222.63 2.01
6 5 -3 324.89 1.80
7 6 -2 84.76 1.27
8 2 -1 184.73 1.53
-3 -4 15 142.86 1.61
-3 -4 16 166.38 1.80
-3 -1 9 569.45 2.75
-3 0 9 817.71 3.40
-3 2 11 684.77 3.50
-2 -5 13 716.65 3.01
-2 -4 9 696.44 2.88
-2 -1 5 3145.16 6.85
-2 4 9 710.97 5.09
-2 5 12 473.95 4.44
-1 -6 15 1.20 1.09
-1 -5 9 1052.07 3.67
-1 -4 6 267.05 2.09
-1 -3 4 1484.19 4.76
0 8 11 67.27 4.34
1 -6 10 0.67 0.87
1 3 -1 9.00 1.04
2 7 2 4.87 0.96
3 5 -2 1982.64 4.49
4 -5 7 220.24 3.94
4 0 -3 1576.54 4.33
4 8 1 153.34 1.45
4 9 3 1.89 0.78
6 0 -2 190.60 1.61
6 9 1 34.79 1.21
7 4 -3 531.43 2.38
8 5 -2 192.71 1.56
-3 -4 17 46.28 1.16
-3 -4 18 42.90 1.15
-3 -4 19 129.99 1.69
-3 -3 12 1679.18 4.11
-3 1 10 98.55 1.44
-3 3 14 198.39 2.27
-2 -5 14 15.82 1.18
-2 -3 7 1026.71 3.45
-2 0 5 3132.54 7.57
-2 2 6 1984.84 7.30
0 -6 13 11.25 1.04
1 -5 6 5.09 0.91
2 -6 11 40.68 1.52
2 8 4 121.66 1.79
3 -5 6 837.56 5.65
3 0 -3 234.89 1.98
3 8 2 65.53 1.28
4 2 -4 1948.04 4.41
4 6 -2 350.15 1.83
4 7 -1 314.04 1.96
5 0 -3 1256.90 3.88
5 2 -4 1837.97 4.23
6 6 -3 848.01 2.78
6 7 -2 28.95 1.02
7 5 -3 184.20 1.44
7 7 -2 131.79 1.53
7 8 -1 11.83 1.05
-3 -3 13 918.85 3.12
-3 -2 11 1278.91 3.79
-3 -1 10 66.39 1.29
-3 0 10 24.13 1.10
-3 2 12 1675.53 5.28
-3 3 15 292.14 2.77
-2 -5 17 0.97 1.15
-2 -5 18 7.79 1.21
-2 -4 10 997.34 3.38
-2 -2 6 2064.67 5.24
-1 -5 10 1275.22 3.96
0 -6 14 107.04 1.60
0 5 3 514.43 4.19
1 -1 -1 241.16 4.53
1 7 4 363.43 3.05
2 4 -2 1570.13 4.32
2 6 0 1837.98 4.82
3 7 0 231.96 1.82
3 9 4 402.48 2.78
4 3 -4 802.09 2.67
5 4 -4 442.47 1.94
5 7 -2 195.34 1.57
5 9 1 142.90 1.68
6 3 -4 137.94 1.24
6 4 -4 1052.46 3.09
7 6 -3 326.70 1.95
8 1 -1 97.92 1.42
-3 -3 14 274.15 1.84
-3 -3 15 712.25 2.90
-3 -3 16 148.37 1.73
-3 -2 12 735.86 2.97
-3 1 11 764.70 3.39
-3 3 16 87.42 1.85
-2 -4 11 0.22 1.04
-1 -5 11 103.60 1.54
-1 -4 7 1140.97 3.88
0 -6 15 6.05 0.86
0 -5 8 531.67 2.71
1 -6 13 -1.48 1.08
1 6 2 408.60 2.91
2 -5 6 580.80 3.62
4 4 -4 651.69 2.41
4 9 2 67.20 1.37
5 5 -4 1044.53 2.95
6 2 -4 266.22 1.64
6 5 -4 154.37 1.37
6 9 0 25.75 1.31
7 -1 0 34.48 1.12
7 4 -4 188.43 1.57
8 5 -3 256.07 1.78
-3 -3 17 48.79 1.12
-3 -1 11 4.73 0.75
-3 0 11 6251.37 8.97
-3 2 13 421.16 2.80
-3 3 17 233.32 2.44
-3 3 18 310.87 2.96
-2 -4 12 323.10 2.15
-1 -3 5 813.16 3.53
1 -5 7 128.10 1.79
2 1 -3 350.65 2.35
2 9 6 306.96 2.97
7 3 -4 6.66 0.61
7 5 -4 6.40 0.77
7 7 -3 221.89 1.74
7 8 -2 8.00 1.13
8 6 -3 24.56 1.01
-3 -2 14 323.12 2.13
-3 -2 21 269.80 2.46
-3 -1 12 461.91 2.45
-3 1 12 4.43 0.96
-3 2 14 698.99 3.46
-3 3 19 41.79 1.54
-2 -4 13 260.77 2.01
-2 -2 7 144.60 1.57
-2 -1 6 2602.78 6.16
-2 1 6 784.53 4.18
-2 4 10 88.24 2.03
-1 -5 13 101.88 1.47
0 -5 9 1.70 0.94
1 8 6 158.71 2.45
2 3 -3 997.61 3.48
2 7 1 610.47 3.04
2 8 3 409.37 2.86
3 1 -4 3604.69 6.58
3 3 -4 1796.60 4.01
3 5 -3 342.82 2.01
3 6 -2 598.76 2.62
3 8 1 385.01 2.35
3 9 3 225.28 2.31
4 -5 8 2.64 1.49
4 5 -4 1209.58 3.30
4 6 -3 146.95 1.26
4 7 -2 888.49 3.09
5 9 0 14.12 1.19
6 -2 0 7.27 1.18
6 6 -4 729.23 2.48
6 8 -2 2.68 0.84
7 2 -4 42.69 1.07
8 1 -2 186.71 1.70
8 2 -3 2.87 0.82
-3 -2 15 152.02 1.48
-3 -2 17 4.10 1.16
-3 -2 18 226.60 2.08
-3 -2 19 225.41 2.06
-3 -2 20 22.21 1.18
-3 2 15 241.90 2.17
-2 -4 14 204.17 1.69
-2 -4 15 134.67 1.66
-2 -4 16 517.20 2.69
-2 -4 17 182.26 1.92
-2 -4 18 18.06 1.37
-2 -4 19 315.53 2.42
-2 0 6 4803.36 8.98
-2 3 8 1283.42 5.97
-1 -5 15 9.67 1.15
-1 -5 17 135.58 1.72
-1 -4 8 550.64 2.67
-1 7 14 43.06 2.81
1 1 -2 1516.29 5.88
3 -5 7 114.41 2.15
3 -4 3 636.15 5.92
3 7 -1 164.76 1.58
4 9 1 383.72 2.44
5 2 -5 39.75 1.01
5 4 -5 8.77 0.62
5 6 -4 563.24 2.30
5 7 -3 60.74 0.97
5 8 -2 104.60 1.32
6 -1 -2 539.04 3.14
6 3 -5 11.29 0.68
6 4 -5 1.16 0.64
6 5 -5 47.07 0.96
8 4 -4 0.71 0.69
8 5 -4 28.33 0.94
8 6 -4 -0.69 0.98
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-3 -1 20 53.63 1.68
-3 -1 21 68.91 1.68
-3 0 13 7.75 0.77
-3 1 14 154.95 1.70
-3 2 16 75.53 1.51
-3 2 17 340.42 2.55
-3 2 18 144.68 1.94
-3 2 19 0.91 1.29
-3 2 20 1.04 1.40
-2 2 7 7.33 1.11
-2 5 14 125.53 2.24
-1 -4 9 6.66 1.06
-1 -2 4 814.17 3.84
-1 -1 3 1942.50 6.65
0 -5 10 139.11 1.49
1 -5 8 137.65 1.63
1 4 -1 740.71 3.53
2 -5 7 76.23 1.54
2 5 -2 734.84 3.02
3 4 -4 16.86 0.64
4 0 -4 1381.74 4.05
4 2 -5 810.27 2.83
4 3 -5 1725.89 3.84
5 5 -5 418.84 1.97
7 -1 -1 164.17 2.04
7 4 -5 88.33 1.10
7 5 -5 132.81 1.44
7 7 -4 94.35 1.36
7 8 -3 64.35 1.39
-3 -1 17 179.70 1.70
-3 0 16 -0.90 1.10
-3 0 17 83.88 1.45
-3 0 18 125.82 1.74
-3 0 19 256.53 2.19
-3 0 20 6.90 1.36
-3 0 21 141.95 1.84
-3 1 15 877.49 3.52
-3 1 17 224.87 2.18
-3 1 18 561.11 3.17
-3 1 19 20.22 1.43
-3 1 20 81.40 1.77
-2 -1 7 120.60 1.52
-1 -3 6 5099.48 8.31
0 -4 6 56.51 1.26
1 7 3 534.59 3.59
1 9 9 234.62 4.22
2 4 -3 4461.79 7.08
2 9 5 1.02 1.15
4 4 -5 959.23 2.80
5 9 -1 236.20 2.02
6 8 -3 363.82 2.06
7 6 -5 2.67 1.01
-2 -3 13 502.27 2.55
-2 -3 20 99.15 1.73
-2 4 11 1195.69 5.68
-2 5 16 22.38 1.58
-2 5 17 342.42 3.51
0 -5 13 13.77 1.15
1 6 1 436.75 2.93
2 -5 8 537.88 3.27
3 -5 8 4.54 1.30
3 0 -4 1506.59 4.64
3 6 -3 851.19 3.03
3 8 0 259.74 2.02
3 9 2 32.50 1.32
4 6 -4 10.85 0.63
4 9 0 142.83 1.67
5 6 -5 115.05 1.24
5 7 -4 262.00 1.76
6 3 -6 114.18 1.27
6 4 -6 800.04 2.71
8 4 -5 27.30 1.09
8 5 -5 173.71 1.54
-2 -3 14 77.80 1.37
-2 -3 15 691.67 2.91
-2 -3 16 151.94 1.71
-2 -3 17 3.06 1.18
-2 -3 18 55.65 1.33
-2 -3 19 48.91 1.19
-2 0 7 9.82 0.97
-2 1 7 99.30 1.58
-2 3 9 703.98 4.26
-1 -4 11 374.17 2.27
0 -5 14 299.53 2.00
0 -5 15 214.63 1.84
0 -5 16 20.86 1.17
0 -5 17 431.00 2.43
0 -4 7 648.28 3.15
1 -5 10 3.80 0.97
1 3 -2 757.64 3.60
2 7 0 400.92 2.49
2 8 2 150.99 1.90
3 2 -5 3520.75 6.00
3 3 -5 1872.62 4.20
3 5 -4 145.70 1.29
3 7 -2 422.15 2.27
4 5 -5 1900.46 3.96
5 4 -6 414.02 1.86
5 8 -3 13.89 0.77
6 0 -4 583.52 2.70
6 5 -6 77.12 1.18
7 7 -5 0.70 0.98
7 8 -4 62.33 1.18
8 3 -5 764.45 2.89
-2 4 12 659.11 4.15
-1 -4 12 10.78 0.85
-1 -4 17 77.38 1.52
-1 -4 18 0.83 1.29
-1 -4 19 79.83 1.35
-1 -2 5 1242.07 4.51
1 -5 11 371.89 2.33
1 -4 5 1996.02 6.04
2 -5 9 460.99 3.01
2 2 -4 739.69 3.01
4 -2 -2 26.15 1.23
4 3 -6 35.08 0.95
5 -4 5 153.45 4.66
5 5 -6 1.66 0.83
6 2 -6 1484.09 3.74
6 6 -6 391.31 1.99
6 7 -5 44.78 0.91
6 8 -4 499.26 2.38
7 3 -6 290.12 1.82
7 6 -6 473.25 2.31
-2 -2 20 108.19 1.75
-2 -2 21 39.72 1.30
-2 2 8 2611.19 7.35
-1 -4 15 1.05 0.87
1 -5 12 501.72 2.64
1 -5 13 26.96 1.13
1 -5 16 0.99 1.21
2 -4 4 84.30 1.78
2 1 -4 833.35 3.52
2 3 -4 11.32 0.65
2 5 -3 1422.92 4.11
3 -5 9 323.18 2.85
3 4 -5 1432.95 3.59
3 8 -1 26.38 1.07
4 2 -6 3.38 0.80
4 4 -6 356.57 1.84
4 6 -5 283.62 1.73
4 7 -4 446.12 2.23
5 7 -5 337.95 1.96
6 -2 -1 0.37 1.22
6 -1 -3 682.61 3.51
8 2 -5 53.92 1.16
8 4 -6 4.20 0.98
8 5 -6 173.04 1.55
-2 -2 17 211.29 1.95
-2 -2 18 137.44 1.75
-2 -2 19 328.41 2.19
-2 -1 9 2291.70 5.43
-2 -1 22 113.69 2.09
-2 0 8 3856.42 7.53
-2 1 8 1053.40 4.37
1 -5 14 337.42 2.15
1 -5 15 161.04 1.62
1 5 -1 716.43 3.56
1 9 8 36.55 2.51
2 -5 10 76.58 1.46
2 6 -2 780.01 3.21
3 -5 10 132.79 2.00
3 -2 -2 439.76 3.83
3 9 1 264.76 2.34
4 0 -5 289.13 1.94
4 9 -1 83.26 1.29
5 6 -6 488.55 2.15
5 8 -4 1.74 0.95
6 3 -7 142.30 1.41
7 7 -6 10.94 1.02
-2 -2 14 17.55 0.90
-2 -2 15 274.72 1.87
-2 -2 16 825.11 3.06
-2 -1 10 1142.01 3.87
-2 4 14 202.83 2.36
-1 -3 20 180.27 2.11
-1 -1 4 1833.41 6.18
-1 5 7 1.72 1.78
0 5 2 1551.76 7.22
1 4 -2 319.91 2.34
1 7 2 244.47 2.59
2 -5 13 30.12 1.33
2 -5 14 0.61 1.10
2 4 -4 12.74 0.95
2 8 1 211.58 2.15
3 -5 11 18.68 1.50
3 5 -5 923.39 3.01
3 6 -4 2.47 0.66
4 -4 4 146.19 3.20
4 -1 -4 2233.52 5.78
4 1 -6 7.60 0.79
4 5 -6 52.29 0.93
5 -2 -2 109.41 1.98
5 3 -7 1144.40 3.13
5 4 -7 94.17 1.01
5 9 -3 15.23 1.23
6 7 -6 0.28 0.67
7 3 -7 81.07 1.26
-2 -1 11 374.95 2.33
-2 -1 19 107.42 1.78
-2 -1 20 0.47 1.01
-2 0 9 3597.11 7.13
-2 0 21 32.46 1.62
-2 0 22 98.94 1.68
-2 1 22 95.93 2.04
-2 2 9 2086.40 6.22
-2 3 11 843.67 4.24
-2 4 15 572.29 3.68
-2 4 17 18.90 1.41
-2 4 18 299.95 2.77
-1 -3 10 2663.64 5.70
-1 -3 19 17.83 1.35
0 -4 10 142.27 1.62
0 -4 18 18.82 1.26
0 -4 19 7.04 0.94
0 -3 5 153.81 1.89
1 -4 6 170.83 1.86
1 6 0 1446.59 5.04
2 7 -1 37.54 1.15
3 -5 12 73.84 1.64
3 3 -6 46.71 0.97
5 2 -7 689.82 2.57
5 5 -7 1290.84 3.20
6 2 -7 1342.27 3.57
8 4 -7 24.35 1.13
-2 -1 12 2344.96 5.25
-2 -1 13 645.68 2.94
-2 -1 14 196.93 1.89
-2 -1 15 486.80 2.66
-2 -1 16 709.90 3.11
-2 -1 17 63.46 1.57
-2 0 10 132.22 1.62
-2 0 20 103.69 1.84
-2 1 9 1458.98 4.87
-2 1 21 136.05 2.01
-2 3 20 33.18 1.58
-1 -3 11 43.81 1.32
-1 -3 12 738.05 3.09
-1 -3 16 166.32 1.77
-1 -3 17 290.84 2.16
-1 -3 18 42.54 1.11
0 -4 12 47.49 1.37
0 -4 14 259.64 2.01
0 -4 17 104.66 1.31
1 8 4 143.91 2.40
3 -4 4 4.01 1.26
3 2 -6 2255.74 4.66
3 4 -6 1802.03 4.06
4 3 -7 1317.68 3.28
4 4 -7 847.38 2.70
4 7 -5 881.15 3.01
5 6 -7 286.75 1.74
5 7 -6 186.27 1.49
5 8 -5 526.51 2.47
6 8 -6 10.77 1.05
7 1 -6 151.07 1.47
7 2 -7 25.57 0.95
8 2 -6 24.15 1.04
8 3 -7 2.36 0.90
-2 0 18 228.28 2.12
-2 0 19 621.82 3.06
-2 1 10 31.40 1.12
-2 1 20 30.92 1.46
-2 2 10 23.76 1.02
-2 3 12 775.76 3.93
-2 3 13 544.09 3.42
-2 3 18 214.66 2.27
-2 3 19 86.67 1.74
-1 -3 13 642.30 2.76
-1 -3 14 9.22 0.92
-1 -3 15 17.48 0.93
-1 -2 7 27.41 1.14
-1 -2 21 1.36 1.41
1 3 -3 3722.95 7.73
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2 2 -1 120.10 2.06
4 3 -8 458.78 2.50
4 4 -5 940.96 3.88
4 5 -3 76.28 1.53
5 9 -5 59.67 2.20
-8 -1 2 183.91 2.30
-7 -5 -8 1.17 1.31
-7 -1 3 339.65 2.16
-6 -2 2 2.07 1.02
-6 0 5 200.12 1.62
-6 1 6 417.72 2.29
-6 2 7 72.12 1.50
-5 -5 -9 988.78 6.70
-5 -4 -4 79.36 1.53
-5 -1 4 593.20 2.71
-5 3 8 28.54 1.31
-3 3 8 1381.85 3.99
-1 5 8 616.13 3.25
-1 8 8 279.89 2.88
0 2 4 67.13 1.67
0 5 7 601.91 3.70
1 9 6 150.37 3.28
2 0 -8 3807.03 7.49
2 1 -4 830.23 4.20
4 3 -9 206.02 1.89
4 7 -1 302.02 3.13
5 5 -12 35.18 1.45
5 5 -11 194.55 1.92
5 6 -8 75.25 1.64
-8 -4 -4 322.12 2.51
-8 -2 1 198.30 2.04
-7 -2 2 386.70 2.35
-6 -3 0 1412.74 4.33
-4 -4 -5 2892.20 9.43
-4 4 9 29.93 1.17
-4 5 9 161.43 2.13
-3 -1 3 1453.18 4.66
-3 5 9 5.96 0.89
-3 6 9 1.38 0.93
-2 -4 -12 119.38 2.13
-2 6 9 175.48 1.97
-1 -3 -9 966.58 5.12
3 1 -20 51.16 1.74
3 2 -6 2214.62 5.78
3 3 -3 115.25 1.78
4 3 -10 786.76 3.26
4 4 -6 323.50 2.42
4 6 -2 342.75 2.88
5 5 -16 21.41 1.58
5 5 -14 85.40 1.80
5 6 -9 37.83 1.48
5 8 -6 6.91 1.49
-8 -3 -1 388.61 2.42
-8 -1 3 59.67 1.63
-7 -4 -3 57.11 1.36
-7 -3 0 556.20 2.85
-7 -1 4 16.68 1.29
-7 0 5 160.47 1.63
-7 1 6 177.30 1.76
-6 -4 -3 264.52 2.25
-6 3 8 58.27 1.79
-5 -3 0 603.83 3.06
-5 1 7 880.74 3.09
-5 2 8 147.97 1.69
-5 4 9 476.34 2.87
-4 -3 -1 284.56 2.38
-4 1 7 1360.97 3.90
-4 2 8 628.05 2.84
-3 4 9 44.03 1.06
-2 -2 -1 559.64 4.56
-2 0 4 5.33 0.87
-2 3 8 1299.35 4.22
-2 5 9 124.27 1.64
-2 7 9 0.84 1.32
-1 3 7 369.57 2.58
3 1 -18 284.19 2.22
3 1 -16 198.23 1.91
3 1 -15 1362.26 4.17
3 1 -14 332.35 2.27
3 1 -13 282.42 1.94
3 4 -1 441.66 3.44
4 3 -19 22.24 1.49
4 3 -11 536.14 2.76
4 5 -4 1168.17 4.53
4 8 -1 143.22 2.56
5 6 -10 5.71 1.33
-6 -2 3 1393.71 4.08
-6 1 7 124.46 1.40
-6 2 8 102.89 1.69
-5 3 9 161.87 1.80
-4 0 6 107.49 1.37
-4 3 9 123.92 1.61
-3 2 8 1635.86 4.40
-2 -4 -19 7.02 1.10
-2 -4 -13 967.74 4.89
-1 4 8 1842.33 5.44
0 7 8 157.31 2.48
2 0 -21 29.87 1.55
3 2 -7 36.66 1.19
4 3 -18 316.93 2.28
4 3 -17 166.19 1.90
4 3 -16 187.59 2.00
4 3 -15 325.04 2.30
4 3 -14 255.96 2.06
4 3 -12 4.15 0.84
4 4 -7 812.56 3.55
5 6 -13 59.52 1.68
5 6 -12 191.06 2.19
5 6 -11 402.59 2.70
-8 -5 -7 196.40 2.44
-8 -4 -3 7.25 1.24
-8 -3 0 54.69 1.51
-8 -2 2 177.87 1.77
-7 -2 3 113.27 1.64
-7 0 6 301.92 2.28
-7 1 7 96.88 1.68
-6 -5 -7 160.16 2.19
-6 -1 5 131.54 1.57
-5 -4 -3 704.70 3.72
-5 -1 5 359.76 2.18
-4 -5 -19 7.09 1.45
-4 5 10 358.98 2.67
-3 1 7 2155.64 5.10
-3 3 9 7.98 1.06
-3 6 10 292.96 2.61
-2 -4 -18 70.68 1.56
-2 -4 -17 346.40 2.87
-2 -4 -15 56.21 1.50
-2 1 6 763.63 3.39
-2 4 9 719.02 3.33
-1 6 9 659.59 3.62
-1 7 9 385.16 3.08
0 -2 -22 147.20 2.23
0 6 8 237.86 2.67
0 8 8 483.46 4.12
1 -1 -22 187.96 2.16
1 -1 -9 4693.75 8.79
2 0 -19 628.68 3.21
2 0 -11 481.59 2.71
2 1 -5 3242.24 7.56
3 7 2 146.88 3.39
4 4 -8 95.37 1.55
4 6 -3 140.38 1.98
5 6 -14 43.45 1.34
5 7 -10 115.60 2.00
5 7 -9 17.34 1.13
-8 -1 4 27.28 1.20
-7 -5 -6 11.70 1.39
-7 -4 -2 73.96 1.45
-7 -1 5 579.82 2.87
-6 -4 -2 3.27 0.96
-6 -3 1 3.55 0.76
-5 1 8 307.90 2.07
-5 2 9 585.45 2.78
-4 -5 -18 30.30 1.77
-4 4 10 529.76 2.85
-3 5 10 570.17 2.96
-1 -3 -20 476.92 2.97
-1 8 9 136.39 2.52
0 -2 -21 2.97 1.38
1 -1 -21 13.36 1.15
1 4 5 71.24 2.39
2 0 -17 28.74 1.33
2 0 -16 318.98 2.35
2 0 -13 435.67 2.60
2 0 -12 1144.77 3.95
3 3 -4 1820.51 5.66
3 9 2 32.10 2.95
4 5 -5 1795.55 5.41
4 7 -2 863.08 4.61
5 7 -12 1.95 1.51
5 8 -10 10.27 1.62
5 8 -9 101.96 2.11
-8 -4 -2 262.27 2.44
-8 -3 1 29.14 1.39
-6 0 7 368.00 2.14
-6 1 8 78.70 1.23
-6 2 9 319.61 2.39
-5 -5 -8 489.01 4.69
-5 -3 1 444.98 2.62
-5 0 7 492.62 2.34
-5 4 10 162.02 1.88
-4 -5 -17 12.52 1.53
-4 -1 5 1072.48 3.61
-4 1 8 1041.92 3.50
-4 2 9 59.70 1.09
-3 4 10 203.55 1.93
-2 5 10 90.80 1.48
-2 6 10 81.32 1.66
-2 7 10 188.73 2.41
-1 -3 -19 129.70 1.71
-1 -3 -11 292.74 2.63
-1 5 9 935.39 4.08
0 -2 -20 95.79 1.79
0 4 7 704.66 4.21
1 -1 -20 246.02 2.07
1 0 -4 305.05 2.96
1 5 6 3239.34 11.83
1 7 7 946.96 6.36
2 0 -15 408.10 2.35
2 2 -2 4259.25 10.61
3 2 -19 238.82 2.23
3 5 0 1278.50 6.39
4 4 -10 20.24 1.31
4 4 -9 1484.86 4.32
4 8 -2 202.79 2.85
-7 -4 -1 276.37 2.27
-7 -3 2 563.57 2.82
-7 -2 4 44.90 1.33
-7 0 7 118.02 1.72
-7 1 8 160.66 2.05
-6 -5 -6 970.82 4.90
-6 -2 4 262.15 1.86
-6 -1 6 313.72 2.09
-5 3 10 457.29 2.58
-4 -5 -16 73.87 2.25
-4 -5 -15 321.12 4.24
-4 -4 -4 315.68 3.26
-4 -3 0 8.62 0.97
-4 -2 3 536.18 2.82
-4 0 7 868.54 3.17
-4 3 10 796.17 3.12
-3 -1 4 3647.43 7.22
-3 0 6 958.84 3.47
-2 3 9 697.86 3.21
0 -2 -19 510.38 3.12
0 5 8 220.50 2.56
1 -1 -18 22.56 1.23
1 -1 -17 4.48 1.30
1 -1 -12 4339.73 8.08
1 -1 -11 288.04 2.30
1 8 7 173.75 3.20
3 2 -18 231.94 2.14
3 2 -17 3.16 1.19
3 4 -2 1710.82 6.20
3 6 1 590.88 5.05
4 4 -17 6.41 1.06
4 4 -16 83.53 1.63
4 4 -15 165.51 1.97
4 4 -14 255.02 2.24
4 4 -13 11.89 1.32
4 4 -12 356.66 2.45
4 4 -11 977.04 3.65
4 6 -4 11.00 1.16
-8 -5 -5 39.66 1.60
-8 -4 -1 192.95 2.10
-8 -2 4 61.19 1.58
-7 -1 6 177.38 1.69
-6 -4 -1 36.84 1.20
-6 -3 2 480.12 2.48
-6 1 9 301.56 2.23
-5 -4 -2 1681.76 5.46
-5 -2 4 1902.57 4.61
-5 -1 6 257.86 1.80
-5 1 9 140.42 1.61
-4 5 11 122.02 1.96
-3 2 9 524.10 2.67
-3 3 10 859.56 3.41
-3 5 11 366.85 2.58
-3 6 11 200.48 2.28
-2 2 8 2636.81 5.88
-1 1 5 1434.32 5.47
0 -2 -18 52.85 1.59
0 -2 -17 993.89 4.11
1 -1 -15 757.52 3.41
1 -1 -13 2908.18 6.62
2 1 -21 18.08 1.55
3 2 -16 39.66 1.26
3 2 -15 150.42 1.70
3 2 -14 299.18 2.13
3 2 -13 49.53 1.32
3 3 -5 1891.99 5.54
3 8 2 63.74 2.60
4 7 -3 52.66 1.65
-8 -3 2 220.12 1.98
-6 0 8 14.99 0.89
-5 0 8 13.11 1.03
-5 2 10 307.72 2.05
-4 2 10 462.02 2.48
-4 4 11 156.06 1.67
-3 1 8 1794.94 4.57
-2 4 10 87.08 1.29
-1 3 8 759.98 3.60
-1 4 9 1267.12 4.59
-1 6 10 19.47 1.18
-1 7 10 12.52 1.39
0 -2 -12 792.26 3.45
2 1 -7 123.66 1.71
4 5 -17 91.08 1.93
4 5 -8 1188.15 4.24
4 6 -5 230.01 2.23
4 9 -3 78.25 2.34
-8 -5 -4 10.76 1.22
-8 -4 0 0.74 1.11
-7 -5 -4 270.48 2.64
-7 -4 0 201.53 2.00
-7 -3 3 517.43 2.69
-7 -2 5 93.44 1.38
-7 0 8 90.99 1.44
-6 -5 -5 2.97 1.21
-6 -2 5 22.11 0.87
-6 -1 7 86.90 1.43
-5 -3 2 41.28 1.19
-5 3 11 94.98 1.77
-4 3 11 235.06 2.02
-3 -2 2 919.72 4.12
-3 4 11 843.61 3.50
-2 1 7 103.55 1.44
-2 6 11 501.63 3.22
-2 7 11 260.98 2.65
-1 2 7 9.20 0.87
0 7 9 499.26 3.78
1 0 -22 138.96 1.96
1 0 -5 4304.41 9.90
1 6 7 266.76 3.52
2 1 -19 96.03 1.77
3 3 -20 3.42 1.11
3 3 -19 116.75 1.86
3 3 -6 49.50 1.14
4 5 -16 46.80 1.53
4 5 -15 424.79 2.87
4 5 -10 61.48 1.51
-8 -3 3 107.97 1.80
-8 -2 5 60.37 1.36
-6 -4 0 552.90 3.00
-6 -3 3 770.88 3.22
-6 1 10 254.00 2.09
-5 -2 5 39.75 1.17
-3 0 7 437.85 2.45
-2 -1 3 341.41 2.73
-2 5 11 446.82 2.86
0 8 9 330.18 3.61
1 0 -21 104.96 1.79
2 1 -18 335.00 2.36
2 1 -8 911.89 3.79
2 2 -3 5691.32 11.27
2 3 0 1208.12 6.91
3 3 -18 330.44 2.37
3 3 -7 424.27 2.71
3 4 -3 1126.96 4.76
4 5 -14 27.64 1.13
4 5 -13 44.63 1.24
4 5 -12 141.82 1.74
4 5 -11 54.90 1.19
4 6 -6 12.70 0.89
-6 0 9 777.82 3.03
-5 1 10 1066.63 3.47
-4 -3 1 4207.91 8.06
-4 -2 4 1972.25 5.12
-3 -1 5 3778.44 7.22
0 -1 -22 60.23 1.47
2 1 -17 71.16 1.31
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 51437
_shelx_res_file
;
TITL g70_a.res in P-1
g70.res
created by SHELXL-2018/3 at 14:43:05 on 02-Apr-2020
REM Old TITL G70 LIGAND
REM SHELXT solution in P-1
REM R1 0.078, Rweak 0.013, Alpha 0.042, Orientation as input
REM Formula found by SHELXT: C14 I N2 O S
CELL 0.71073 6.241 7.242 16.709 84.408 89.142 65.933
ZERR 2 0.0007 0.0008 0.002 0.009 0.009 0.008
LATT 1
SFAC C H I N O S
UNIT 28 22 2 4 2 2
L.S. 20
PLAN 4
SIZE 0.384 0.363 0.199
TEMP -148.15
HTAB N2 O1
BOND $H
list 4
MORE -1
fmap 2
acta
MERG 2
OMIT -2 58
OMIT 0 8 1
REM
REM
REM
WGHT 0.039000 0.708800
FVAR 0.92537
I1 3 0.902423 0.022304 0.150490 11.00000 0.02866 0.03127 =
0.03389 -0.00997 0.00216 -0.00873
S1 6 0.154303 0.469263 0.222340 11.00000 0.02525 0.05011 =
0.01975 0.00454 -0.00379 -0.02106
O1 5 0.774720 0.279774 0.397912 11.00000 0.02405 0.03693 =
0.02184 0.00356 -0.00101 -0.01119
N2 4 0.601557 0.406979 0.248514 11.00000 0.01953 0.02642 =
0.01628 0.00016 -0.00078 -0.00870
AFIX 43
H2 2 0.723735 0.364016 0.281876 11.00000 -1.20000
AFIX 0
N1 4 0.399143 0.350263 0.358274 11.00000 0.02296 0.02789 =
0.01553 0.00058 0.00033 -0.01143
AFIX 43
H1 2 0.265397 0.351322 0.376215 11.00000 -1.20000
AFIX 0
C26 1 0.760567 0.334203 0.114475 11.00000 0.01779 0.03392 =
0.01982 -0.00296 -0.00077 -0.01356
C22 1 0.529478 0.677969 0.141733 11.00000 0.02730 0.02846 =
0.02406 0.00154 -0.00477 -0.01377
AFIX 43
H22 2 0.440446 0.772704 0.177811 11.00000 -1.20000
AFIX 0
C11 1 0.518680 0.244029 0.499106 11.00000 0.02818 0.01866 =
0.01654 -0.00083 -0.00062 -0.00999
C21 1 0.628906 0.472268 0.167033 11.00000 0.01969 0.02954 =
0.01578 0.00074 -0.00121 -0.01347
C1 1 0.401017 0.407935 0.276358 11.00000 0.02288 0.02260 =
0.01721 -0.00091 -0.00019 -0.00982
C10 1 0.578357 0.291862 0.414900 11.00000 0.02548 0.01867 =
0.01721 0.00014 -0.00170 -0.00776
C12 1 0.703225 0.160746 0.555392 11.00000 0.03140 0.03575 =
0.02025 0.00197 -0.00369 -0.01735
AFIX 43
H12 2 0.858015 0.137499 0.539275 11.00000 -1.20000
AFIX 0
C25 1 0.794359 0.402495 0.036525 11.00000 0.02181 0.05460 =
0.01972 -0.00568 0.00339 -0.02205
AFIX 43
H25 2 0.886598 0.308343 0.000756 11.00000 -1.20000
AFIX 0
C23 1 0.560012 0.745862 0.063449 11.00000 0.03481 0.04089 =
0.02779 0.01243 -0.00885 -0.02431
AFIX 43
H23 2 0.489514 0.886869 0.045740 11.00000 -1.20000
AFIX 0
C16 1 0.291614 0.277749 0.523408 11.00000 0.02717 0.02641 =
0.02103 -0.00033 0.00138 -0.00773
AFIX 43
H16 2 0.164269 0.333137 0.485342 11.00000 -1.20000
AFIX 0
C24 1 0.692797 0.608427 0.011394 11.00000 0.02987 0.06120 =
0.02102 0.00701 -0.00280 -0.03064
AFIX 43
H24 2 0.714536 0.655435 -0.041909 11.00000 -1.20000
AFIX 0
C13 1 0.663695 0.111290 0.634768 11.00000 0.04219 0.04552 =
0.01918 0.00426 -0.00787 -0.02418
AFIX 43
H13 2 0.791269 0.052973 0.672691 11.00000 -1.20000
AFIX 0
C14 1 0.438250 0.146873 0.658809 11.00000 0.04643 0.03654 =
0.01759 -0.00020 0.00109 -0.02540
AFIX 43
H14 2 0.410940 0.114186 0.713373 11.00000 -1.20000
AFIX 0
C15 1 0.252221 0.230137 0.603394 11.00000 0.03566 0.03442 =
0.02242 -0.00532 0.00703 -0.01608
AFIX 43
H15 2 0.097554 0.254730 0.620068 11.00000 -1.20000
AFIX 0
HKLF 4
REM g70_a.res in P-1
REM wR2 = 0.0721, GooF = S = 1.068, Restrained GooF = 1.068 for all data
REM R1 = 0.0276 for 3508 Fo > 4sig(Fo) and 0.0284 for all 3616 data
REM 172 parameters refined using 0 restraints
END
WGHT 0.0390 0.7088
REM Highest difference peak 0.703, deepest hole -0.937, 1-sigma level 0.097
Q1 1 0.7581 0.0828 0.1513 11.00000 0.05 0.70
Q2 1 0.8141 -0.0398 0.1221 11.00000 0.05 0.67
Q3 1 0.9457 0.1013 0.1605 11.00000 0.05 0.67
Q4 1 0.8141 0.0165 0.1280 11.00000 0.05 0.63
;
_shelx_res_checksum 82620
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
I I1 0.90242(2) 0.02230(2) 0.15049(2) 0.03196(7) Uani d 1 . .
S S1 0.15430(10) 0.46926(10) 0.22234(3) 0.03037(13) Uani d 1 . .
O O1 0.7747(3) 0.2798(3) 0.39791(9) 0.0285(3) Uani d 1 . .
N N2 0.6016(3) 0.4070(3) 0.24851(10) 0.0211(3) Uani d 1 . .
H H2 0.723735 0.364016 0.281876 0.025 Uiso calc 1 . .
N N1 0.3991(3) 0.3503(3) 0.35827(10) 0.0220(3) Uani d 1 . .
H H1 0.265397 0.351322 0.376215 0.026 Uiso calc 1 . .
C C26 0.7606(3) 0.3342(3) 0.11447(12) 0.0228(4) Uani d 1 . .
C C22 0.5295(4) 0.6780(4) 0.14173(13) 0.0261(4) Uani d 1 . .
H H22 0.440446 0.772704 0.177811 0.031 Uiso calc 1 . .
C C11 0.5187(4) 0.2440(3) 0.49911(11) 0.0210(4) Uani d 1 . .
C C21 0.6289(3) 0.4723(3) 0.16703(11) 0.0207(4) Uani d 1 . .
C C1 0.4010(3) 0.4079(3) 0.27636(12) 0.0208(3) Uani d 1 . .
C C10 0.5784(4) 0.2919(3) 0.41490(12) 0.0210(3) Uani d 1 . .
C C12 0.7032(4) 0.1607(4) 0.55539(13) 0.0282(4) Uani d 1 . .
H H12 0.858015 0.137499 0.539275 0.034 Uiso calc 1 . .
C C25 0.7944(4) 0.4025(4) 0.03653(13) 0.0298(5) Uani d 1 . .
H H25 0.886598 0.308343 0.000756 0.036 Uiso calc 1 . .
C C23 0.5600(4) 0.7459(4) 0.06345(14) 0.0326(5) Uani d 1 . .
H H23 0.489514 0.886869 0.045740 0.039 Uiso calc 1 . .
C C16 0.2916(4) 0.2777(3) 0.52341(13) 0.0261(4) Uani d 1 . .
H H16 0.164269 0.333137 0.485342 0.031 Uiso calc 1 . .
C C24 0.6928(4) 0.6084(5) 0.01139(14) 0.0342(5) Uani d 1 . .
H H24 0.714536 0.655435 -0.041909 0.041 Uiso calc 1 . .
C C13 0.6637(5) 0.1113(4) 0.63477(14) 0.0340(5) Uani d 1 . .
H H13 0.791269 0.052973 0.672691 0.041 Uiso calc 1 . .
C C14 0.4383(5) 0.1469(4) 0.65881(13) 0.0309(5) Uani d 1 . .
H H14 0.410940 0.114186 0.713373 0.037 Uiso calc 1 . .
C C15 0.2522(4) 0.2301(4) 0.60339(14) 0.0301(4) Uani d 1 . .
H H15 0.097554 0.254730 0.620068 0.036 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
I1 0.02866(9) 0.03127(10) 0.03389(10) -0.00873(7) 0.00216(6) -0.00997(6)
S1 0.0253(2) 0.0501(3) 0.0197(2) -0.0211(2) -0.00379(18) 0.0045(2)
O1 0.0241(7) 0.0369(9) 0.0218(7) -0.0112(6) -0.0010(5) 0.0036(6)
N2 0.0195(7) 0.0264(8) 0.0163(7) -0.0087(6) -0.0008(6) 0.0002(6)
N1 0.0230(8) 0.0279(8) 0.0155(7) -0.0114(7) 0.0003(6) 0.0006(6)
C26 0.0178(8) 0.0339(10) 0.0198(9) -0.0136(8) -0.0008(6) -0.0030(7)
C22 0.0273(10) 0.0285(10) 0.0241(9) -0.0138(8) -0.0048(7) 0.0015(8)
C11 0.0282(9) 0.0187(8) 0.0165(8) -0.0100(7) -0.0006(7) -0.0008(6)
C21 0.0197(8) 0.0295(10) 0.0158(8) -0.0135(7) -0.0012(6) 0.0007(7)
C1 0.0229(9) 0.0226(9) 0.0172(8) -0.0098(7) -0.0002(6) -0.0009(6)
C10 0.0255(9) 0.0187(8) 0.0172(8) -0.0078(7) -0.0017(7) 0.0001(6)
C12 0.0314(10) 0.0358(11) 0.0203(9) -0.0173(9) -0.0037(8) 0.0020(8)
C25 0.0218(9) 0.0546(14) 0.0197(9) -0.0220(10) 0.0034(7) -0.0057(9)
C23 0.0348(11) 0.0409(13) 0.0278(11) -0.0243(10) -0.0088(9) 0.0124(9)
C16 0.0272(10) 0.0264(10) 0.0210(9) -0.0077(8) 0.0014(7) -0.0003(7)
C24 0.0299(11) 0.0612(16) 0.0210(9) -0.0306(11) -0.0028(8) 0.0070(10)
C13 0.0422(13) 0.0455(14) 0.0192(9) -0.0242(11) -0.0079(9) 0.0043(9)
C14 0.0464(13) 0.0365(12) 0.0176(9) -0.0254(11) 0.0011(8) -0.0002(8)
C15 0.0357(11) 0.0344(11) 0.0224(10) -0.0161(10) 0.0070(8) -0.0053(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'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C21 N2 H2 . . 118.4 ?
C1 N2 H2 . . 118.4 ?
C1 N2 C21 . . 123.21(17) ?
C1 N1 H1 . . 115.7 ?
C10 N1 H1 . . 115.7 ?
C10 N1 C1 . . 128.69(17) ?
C21 C26 I1 . . 120.46(15) ?
C21 C26 C25 . . 120.1(2) ?
C25 C26 I1 . . 119.44(17) ?
C21 C22 H22 . . 120.0 ?
C21 C22 C23 . . 119.9(2) ?
C23 C22 H22 . . 120.0 ?
C12 C11 C10 . . 116.82(19) ?
C12 C11 C16 . . 119.26(19) ?
C16 C11 C10 . . 123.92(18) ?
C26 C21 N2 . . 121.15(19) ?
C22 C21 N2 . . 118.82(19) ?
C22 C21 C26 . . 119.98(19) ?
N2 C1 S1 . . 126.10(15) ?
N2 C1 N1 . . 116.28(17) ?
N1 C1 S1 . . 117.62(15) ?
O1 C10 N1 . . 122.48(18) ?
O1 C10 C11 . . 121.69(18) ?
N1 C10 C11 . . 115.83(18) ?
C11 C12 H12 . . 119.7 ?
C13 C12 C11 . . 120.6(2) ?
C13 C12 H12 . . 119.7 ?
C26 C25 H25 . . 120.2 ?
C24 C25 C26 . . 119.6(2) ?
C24 C25 H25 . . 120.2 ?
C22 C23 H23 . . 120.0 ?
C24 C23 C22 . . 120.0(2) ?
C24 C23 H23 . . 120.0 ?
C11 C16 H16 . . 120.0 ?
C15 C16 C11 . . 119.9(2) ?
C15 C16 H16 . . 120.0 ?
C25 C24 H24 . . 119.8 ?
C23 C24 C25 . . 120.3(2) ?
C23 C24 H24 . . 119.8 ?
C12 C13 H13 . . 120.0 ?
C14 C13 C12 . . 120.0(2) ?
C14 C13 H13 . . 120.0 ?
C13 C14 H14 . . 120.0 ?
C13 C14 C15 . . 120.1(2) ?
C15 C14 H14 . . 120.0 ?
C16 C15 H15 . . 119.9 ?
C14 C15 C16 . . 120.1(2) ?
C14 C15 H15 . . 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
I1 C26 . 2.090(2) ?
S1 C1 . 1.670(2) ?
O1 C10 . 1.224(3) ?
N2 H2 . 0.8800 ?
N2 C21 . 1.428(2) ?
N2 C1 . 1.326(3) ?
N1 H1 . 0.8800 ?
N1 C1 . 1.393(2) ?
N1 C10 . 1.376(3) ?
C26 C21 . 1.388(3) ?
C26 C25 . 1.392(3) ?
C22 H22 . 0.9500 ?
C22 C21 . 1.384(3) ?
C22 C23 . 1.390(3) ?
C11 C10 . 1.494(3) ?
C11 C12 . 1.389(3) ?
C11 C16 . 1.397(3) ?
C12 H12 . 0.9500 ?
C12 C13 . 1.385(3) ?
C25 H25 . 0.9500 ?
C25 C24 . 1.385(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.381(4) ?
C16 H16 . 0.9500 ?
C16 C15 . 1.391(3) ?
C24 H24 . 0.9500 ?
C13 H13 . 0.9500 ?
C13 C14 . 1.384(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.386(3) ?
C15 H15 . 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
N2 H2 O1 . 0.88 1.97 2.659(2) 134.7 yes
_cod_database_fobs_code 2022286