#------------------------------------------------------------------------------
#$Date: 2024-05-22 04:52:38 +0300 (Wed, 22 May 2024) $
#$Revision: 291978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023133.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_2023133
loop_
_publ_author_name
'Podda, Enrico'
'Aragoni, M. Carla'
'Caltagirone, Claudia'
'De Filippo, Greta'
'Garau, Alessandra'
'Lippolis, Vito'
'Mancini, Annalisa'
'Pintus, Anna'
'Orton, James B.'
'Coles, Simon J.'
'Arca, Massimiliano'
_publ_section_title
;
Crystal structure of 4,4′-(disulfanediyl)dipyridinium chloride
triiodide
;
_journal_coeditor_code EE2006
_journal_issue 6
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024004213
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C10 H10 N2 S2 2+, Cl -, I3 -'
_chemical_formula_moiety 'C10 H10 N2 S2 2+, Cl -, I3 -'
_chemical_formula_sum 'C10 H10 Cl I3 N2 S2'
_chemical_formula_weight 638.47
_chemical_name_systematic
;
4,4'-(Disulfanediyl)dipyridinium chloride triiodide
;
_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 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_cell_angle_alpha 90
_cell_angle_beta 117.624(6)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 12.9631(11)
_cell_length_b 11.3802(5)
_cell_length_c 13.1675(11)
_cell_measurement_reflns_used 17448
_cell_measurement_temperature 120(2)
_cell_measurement_theta_max 27.48
_cell_measurement_theta_min 2.91
_cell_volume 1721.1(2)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al., 2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2018/2 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device 'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type 'Bruker-Nonius 95mm CCD camera on \k-goniostat'
_diffrn_measurement_method '\f & \w scans'
_diffrn_measurement_specimen_support 'glass fibre'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0267
_diffrn_reflns_av_unetI/netI 0.0274
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 16769
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 27.552
_diffrn_reflns_theta_min 3.098
_exptl_absorpt_coefficient_mu 5.832
_exptl_absorpt_correction_T_max 1.000
_exptl_absorpt_correction_T_min 0.632112
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour brown
_exptl_crystal_density_diffrn 2.464
_exptl_crystal_description cut-plate
_exptl_crystal_F_000 1168
_exptl_crystal_size_max 0.32
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.06
_refine_diff_density_max 0.740
_refine_diff_density_min -0.798
_refine_ls_extinction_coef 0.00091(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref 1.134
_refine_ls_hydrogen_treatment mixed
_refine_ls_matrix_type full
_refine_ls_number_parameters 170
_refine_ls_number_reflns 3959
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.134
_refine_ls_R_factor_all 0.0259
_refine_ls_R_factor_gt 0.0220
_refine_ls_shift/su_max 0.003
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0127P)^2^+2.0409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0451
_refine_ls_wR_factor_ref 0.0463
_reflns_number_gt 3621
_reflns_number_total 3959
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ee2006.cif
_cod_data_source_block I
_cod_database_code 2023133
_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 0.257
_shelx_estimated_absorpt_t_max 0.721
_shelx_hkl_file
;
-1 0 -1 1.70 0.30
1 0 1 0.28 0.26
-1 0 2 1887.32 70.05
1 0 -2 1844.98 75.60
1 0 -2 1822.11 76.01
2 0 -1 -0.89 0.59
-2 0 1 -0.88 0.62
-2 0 1 -1.71 0.48
2 0 -1 -2.21 0.43
0 0 2 106.21 15.43
-1 -1 -1 23.48 1.16
1 1 1 24.11 1.10
-1 1 -1 24.88 1.04
1 -1 1 24.45 1.11
-1 1 -1 23.36 1.15
2 0 0 282.65 10.43
-2 0 0 300.98 11.24
1 -1 -2 1551.71 58.48
1 -1 -2 1477.62 44.66
-1 1 2 1517.51 44.36
1 1 -2 1477.17 49.60
1 1 -2 1416.17 65.83
-1 -1 2 1427.51 51.34
0 2 0 339.91 12.56
0 -2 0 323.75 11.14
2 -1 -1 74.99 3.29
-2 1 1 64.89 3.35
-2 1 1 72.82 3.75
2 1 -1 69.20 2.85
-2 0 2 3.21 0.63
2 0 -2 2.72 0.55
2 0 -2 3.75 0.62
0 -1 -2 728.72 24.70
0 1 2 759.80 30.01
0 1 -2 687.85 26.64
0 -1 2 705.86 33.76
-2 1 0 126.51 5.25
-2 1 0 123.49 4.42
2 -1 0 123.78 5.54
2 -1 0 108.03 4.58
-2 -1 0 135.03 4.82
2 1 0 126.03 5.05
0 -2 -1 1005.72 35.10
0 2 1 1041.61 33.24
0 2 -1 1064.88 46.84
0 -2 1 958.57 44.05
0 -2 1 1074.78 56.36
-1 2 0 1141.38 38.50
1 -2 0 1165.79 42.50
1 -2 0 1054.17 47.64
-1 2 0 1146.76 48.40
-1 -2 0 1007.26 41.97
1 2 0 1109.30 39.92
-1 2 1 1355.60 62.20
-1 2 1 1456.90 57.86
1 -2 -1 1401.26 50.83
1 -2 -1 1320.93 54.30
1 2 -1 1383.67 49.16
-1 -2 1 1347.10 63.32
2 -1 -2 30.31 1.69
-2 1 2 31.02 1.75
2 -1 -2 30.08 1.79
-2 1 2 29.24 1.44
-2 -1 2 32.82 1.45
2 1 -2 30.66 1.39
2 1 -2 30.05 1.38
-1 0 -2 730.22 23.26
1 0 2 730.28 23.54
-2 0 -1 -0.93 0.65
2 0 1 1.75 0.51
1 2 1 1137.75 32.46
-1 -2 -1 1172.33 39.89
1 -2 1 1128.67 45.22
1 -2 1 1169.10 47.48
-1 2 -1 1119.66 40.99
-1 2 -1 1127.31 45.07
-1 0 3 5.04 0.66
1 -2 -2 3098.28 134.15
-1 2 2 3145.03 126.96
-1 2 2 3087.34 100.95
1 -2 -2 3055.20 107.47
1 2 -2 2971.23 103.01
2 -2 -1 86.82 6.91
-2 2 1 80.50 6.19
-2 2 1 81.38 6.09
2 -2 -1 76.00 6.45
-2 -2 1 75.84 2.60
2 2 -1 77.11 2.74
-3 0 1 0.15 0.84
-3 0 1 0.64 0.83
3 0 -1 -0.28 0.82
3 0 -1 0.09 0.68
-2 0 3 2.33 0.77
-2 0 3 1.47 0.53
2 0 -3 2.22 0.82
-3 0 2 0.40 1.03
-3 0 2 -1.52 0.94
3 0 -2 -1.21 0.95
3 0 -2 -0.76 0.98
1 1 2 155.86 4.73
-1 -1 -2 160.92 5.92
1 -1 2 158.37 4.97
-1 1 -2 155.56 5.19
2 1 1 19.73 1.22
-2 -1 -1 19.28 1.00
2 -1 1 19.76 1.18
-2 1 -1 19.43 1.25
2 -1 1 19.02 1.22
0 -2 -2 1884.56 61.98
0 2 2 1894.79 61.52
0 -2 2 1802.35 62.20
0 2 -2 1831.16 75.50
0 -2 2 1482.83 75.58
1 -1 -3 5174.52 208.85
1 -1 -3 5061.91 155.76
-1 1 3 5118.59 129.29
-1 1 3 5239.19 173.87
1 1 -3 4966.32 153.54
-1 -1 3 4668.41 150.36
-2 2 0 12.20 0.98
-2 2 0 9.57 0.97
2 -2 0 10.82 0.91
2 -2 0 12.80 1.05
-2 -2 0 7.42 0.67
2 2 0 8.48 0.92
3 -1 -1 139.06 5.72
-3 1 1 137.38 5.67
-3 1 1 148.45 5.09
3 -1 -1 137.96 6.43
3 1 -1 139.68 6.03
-3 -1 1 142.29 5.17
-2 1 3 180.99 6.40
2 -1 -3 183.18 7.21
-2 1 3 175.21 5.61
2 -1 -3 163.97 6.57
-2 -1 3 155.17 5.59
2 1 -3 156.29 5.40
-2 -1 3 157.52 5.36
2 1 -3 162.57 6.37
2 -2 -2 2940.84 119.12
-2 2 2 2830.76 106.97
-2 2 2 2939.32 117.69
2 -2 -2 2837.49 113.13
2 2 -2 3253.52 126.66
-2 -2 2 3062.49 102.18
3 -1 -2 2103.58 82.48
3 -1 -2 2106.41 86.68
-3 1 2 2098.68 81.77
-3 1 2 2043.34 68.90
3 1 -2 2083.37 84.75
3 1 -2 2031.00 79.57
-3 -1 2 2126.16 89.14
0 0 3 0.47 0.37
0 0 -3 1.05 0.45
-3 0 0 19.12 1.40
3 0 0 15.09 1.13
0 3 0 -0.22 7.40
0 -3 0 4.08 9.85
0 -3 0 2.43 6.51
-3 0 3 -6.91 0.79
3 0 -3 -8.35 0.75
3 0 -3 -8.71 1.00
-3 0 3 -8.24 1.02
0 -1 -3 107.79 3.60
0 1 3 114.77 3.59
0 -1 3 115.99 3.18
0 1 -3 111.19 5.74
3 -1 0 86.94 3.98
-3 1 0 92.37 3.50
-3 1 0 93.02 3.63
3 -1 0 89.62 3.87
-3 -1 0 94.29 3.44
3 1 0 97.08 4.01
0 3 1 2177.91 73.89
0 -3 -1 2136.22 73.13
0 -3 -1 2147.23 73.82
0 -3 1 2136.91 60.87
0 3 -1 2151.76 80.38
0 -3 1 2194.27 57.95
-1 3 0 6685.78 209.70
1 -3 0 6424.85 190.22
1 -3 0 6590.86 223.03
-1 3 0 6689.58 281.24
1 3 0 6602.11 243.58
-1 -3 0 6755.66 208.90
-1 3 1 3816.49 150.13
-1 3 1 3779.34 118.13
1 -3 -1 3883.81 119.96
1 -3 -1 3702.65 114.70
1 3 -1 3870.44 148.87
-1 -3 1 3944.79 104.19
-3 1 3 528.67 17.75
-3 1 3 516.99 16.56
3 -1 -3 507.17 20.91
3 -1 -3 513.45 20.84
3 1 -3 561.99 39.10
3 1 -3 512.63 19.55
-3 -1 3 568.72 48.86
-3 -1 3 526.67 19.63
-1 -2 -2 0.72 0.76
1 2 2 3.32 0.74
-1 2 -2 2.97 0.44
-1 2 -2 2.40 0.50
1 -2 2 2.66 0.47
-2 -2 -1 302.10 8.65
2 2 1 299.19 8.60
-2 2 -1 290.79 9.86
2 -2 1 311.07 12.78
-2 2 -1 303.41 12.11
2 -2 1 306.91 12.76
1 -2 -3 2807.76 89.75
-1 2 3 2864.22 94.08
1 -2 -3 2771.35 103.79
-1 2 3 2833.09 78.15
-1 -2 3 2823.06 73.74
1 2 -3 2630.64 93.81
3 -2 -1 723.35 26.80
-3 2 1 711.47 24.76
-3 2 1 742.71 35.51
3 -2 -1 710.79 26.59
3 2 -1 772.10 30.96
-3 -2 1 763.63 21.38
-2 2 3 5201.38 207.95
2 -2 -3 5272.54 217.00
-2 2 3 5631.90 229.72
2 -2 -3 5522.10 219.75
2 2 -3 5379.45 166.85
2 2 -3 5250.51 177.72
-3 2 2 572.60 21.39
3 -2 -2 528.49 20.54
-3 2 2 534.84 16.70
3 -2 -2 568.94 21.04
-3 -2 2 548.46 15.40
3 2 -2 578.90 20.18
2 0 2 120.69 4.47
-2 0 -2 121.82 3.75
1 3 1 345.12 12.62
-1 -3 -1 310.91 11.05
1 -3 1 327.22 9.93
-1 3 -1 349.21 12.79
1 -3 1 357.80 12.79
-1 3 -1 333.28 11.40
-2 0 4 517.73 17.86
2 0 -4 503.11 20.71
2 0 -4 520.64 19.54
-2 0 4 525.07 25.96
-1 3 2 475.88 15.80
1 -3 -2 507.80 18.37
-1 3 2 446.69 14.71
1 -3 -2 472.97 14.04
-1 -3 2 466.51 12.16
1 3 -2 457.01 15.69
-2 3 1 83.74 3.80
2 -3 -1 89.38 3.81
2 -3 -1 72.81 3.38
-2 3 1 88.28 3.87
-2 -3 1 76.53 2.98
2 3 -1 77.32 3.90
-1 0 -3 -0.49 2.05
1 0 3 -2.81 0.95
-2 -1 -2 186.11 5.66
2 1 2 175.18 5.13
2 -1 2 180.67 5.99
2 -1 2 186.30 6.52
-2 1 -2 194.26 6.24
-4 0 2 958.09 27.55
4 0 -2 946.86 39.31
4 0 -2 964.55 36.11
-4 0 2 914.39 35.90
3 0 1 0.76 0.60
-3 0 -1 1.20 1.03
0 -2 -3 444.24 16.17
0 2 3 461.67 13.56
1 0 -4 1568.66 96.45
0 -3 -2 3791.26 107.43
0 -3 -2 3901.33 154.84
0 3 2 3864.16 120.33
0 -3 2 3636.45 91.40
0 3 -2 3668.26 118.54
-3 2 0 4164.81 143.38
3 -2 0 4047.16 164.15
-3 2 0 4126.24 139.70
3 -2 0 4094.69 174.30
-3 -2 0 4073.58 126.02
3 2 0 4224.45 144.66
2 -3 0 8.12 0.99
2 -3 0 8.14 1.06
-2 3 0 8.04 0.98
-2 3 0 5.81 0.96
2 3 0 8.19 1.34
-2 -3 0 5.92 1.12
-2 1 4 4128.19 92.69
-2 1 4 4124.93 136.50
2 -1 -4 4096.22 142.70
2 -1 -4 4084.60 140.90
2 1 -4 4035.13 170.87
-2 -1 4 4051.05 181.47
-2 -1 4 3807.40 154.32
2 1 -4 4026.09 142.88
4 0 -1 0.72 1.68
-4 0 1 2.23 0.98
4 0 -1 1.30 0.84
2 -3 -2 356.55 11.98
-2 3 2 374.80 13.37
-2 3 2 355.05 12.19
2 -3 -2 356.49 11.49
-2 -3 2 360.38 14.76
2 3 -2 347.96 12.15
-1 -1 -3 3.49 0.67
1 1 3 3.66 0.65
-1 1 -3 5.53 0.53
1 -1 3 3.90 0.58
3 0 -4 56.11 2.89
-3 0 4 54.61 2.46
3 0 -4 50.67 2.52
-3 0 4 50.05 2.75
3 -2 -3 2.78 0.88
-3 2 3 4.48 1.00
-3 2 3 2.07 0.85
3 -2 -3 2.64 0.97
3 2 -3 2.24 0.58
3 2 -3 1.95 0.84
-3 -2 3 2.39 0.53
-4 1 2 3113.48 87.23
4 -1 -2 3083.92 121.69
-4 1 2 3270.78 107.56
4 -1 -2 3276.29 133.28
4 1 -2 3127.86 126.79
4 1 -2 3237.56 127.46
-4 -1 2 3271.65 139.01
3 1 1 1167.20 43.01
-3 -1 -1 1191.82 33.98
-3 1 -1 1143.00 32.45
3 -1 1 1153.55 41.79
3 -1 1 1149.21 40.27
4 0 -3 0.75 0.68
-4 0 3 0.10 0.84
4 0 -3 2.25 0.98
-4 0 3 0.96 0.74
1 -1 -4 4064.12 125.54
-1 1 4 4088.77 101.07
1 -1 -4 3913.09 137.92
-1 -1 4 4124.09 149.33
1 1 -4 4032.16 174.76
4 -1 -1 15.46 1.64
-4 1 1 7.98 1.26
-4 1 1 12.29 1.35
4 -1 -1 11.75 1.34
-4 -1 1 8.48 1.21
4 1 -1 13.46 1.18
3 -1 -4 52.38 2.95
3 -1 -4 53.78 2.82
-3 1 4 48.82 2.17
-3 1 4 55.94 3.01
-3 -1 4 49.08 2.43
3 1 -4 48.64 2.17
-3 -1 4 51.22 2.23
3 1 -4 50.21 2.31
4 -1 -3 1382.77 51.71
-4 1 3 1475.21 43.43
-4 1 3 1447.83 53.85
4 -1 -3 1416.09 49.59
4 1 -3 1444.45 51.21
-4 -1 3 1438.73 41.15
-4 -1 3 1386.28 48.23
4 1 -3 1422.98 46.91
0 0 -4 90.42 3.18
0 0 4 89.68 2.77
2 2 2 337.72 11.36
-2 -2 -2 326.53 9.12
-2 2 -2 347.12 11.52
-2 2 -2 333.05 13.50
2 -2 2 332.28 12.63
2 -2 2 337.23 13.15
-1 -3 -2 1761.57 60.03
1 3 2 1735.76 73.04
1 -3 2 1594.30 54.54
-1 3 -2 1664.32 56.38
-1 3 -2 1732.12 63.48
2 3 1 506.85 15.02
-2 -3 -1 507.28 16.14
2 -3 1 505.57 20.23
-2 3 -1 482.17 16.09
-2 3 -1 500.97 18.00
2 -3 1 513.55 15.39
4 0 0 3552.43 144.22
-4 0 0 3663.96 100.95
4 0 0 3593.72 105.38
-1 3 3 268.19 8.24
1 -3 -3 286.85 8.16
1 -3 -3 292.50 11.07
1 3 -3 294.25 12.09
-2 2 4 3696.94 113.03
-2 2 4 3842.46 102.17
2 -2 -4 3711.33 126.72
2 -2 -4 3788.66 116.01
2 2 -4 3624.62 128.26
2 2 -4 3525.09 103.70
0 -4 0 97.00 4.08
0 4 0 95.34 4.57
0 -4 0 100.20 3.95
-3 3 1 7.19 1.24
3 -3 -1 8.70 1.43
-3 3 1 7.12 1.08
3 -3 -1 6.56 1.17
3 3 -1 7.80 1.86
-3 -3 1 8.96 1.07
-2 3 3 18.25 1.51
2 -3 -3 23.45 1.39
2 -3 -3 18.30 1.40
-2 3 3 23.45 1.78
2 3 -3 20.18 1.22
-2 -3 3 19.46 1.07
0 1 4 108.02 3.47
0 -1 -4 111.26 3.48
0 1 -4 105.25 4.24
0 -1 4 103.02 2.35
0 1 -4 107.30 3.80
1 2 3 26.80 1.85
-1 -2 -3 23.89 1.45
-1 2 -3 27.66 1.17
1 -2 3 26.64 1.12
3 -3 -2 19.56 1.48
-3 3 2 19.10 1.67
-3 3 2 21.33 1.70
3 -3 -2 19.30 1.63
3 3 -2 22.00 1.51
-3 -3 2 19.20 1.93
4 -2 -2 4006.55 153.84
4 -2 -2 4005.63 140.87
-4 2 2 3996.73 163.06
-4 2 2 3970.91 121.16
4 2 -2 3921.29 128.53
-4 -2 2 3911.46 128.97
3 2 1 1845.83 56.98
-3 -2 -1 1808.44 55.57
-3 2 -1 1768.35 44.35
-3 2 -1 1758.05 48.76
3 -2 1 1749.29 67.22
3 -2 1 1778.24 59.93
4 0 -4 299.84 10.19
-4 0 4 311.71 12.35
-4 0 4 306.02 8.77
4 0 -4 312.85 11.45
1 -2 -4 9.81 1.22
1 -2 -4 9.88 1.39
-1 2 4 10.06 1.33
1 2 -4 12.65 0.49
1 2 -4 10.41 0.51
-4 1 0 6502.24 223.10
-4 1 0 6551.37 191.68
4 -1 0 6674.89 255.42
4 -1 0 6668.96 249.78
4 1 0 6732.93 236.04
-4 -1 0 6838.91 254.68
0 -4 -1 239.54 7.82
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-2 -12 -7 53.17 7.08
-1 -11 -9 82.15 9.97
1 11 9 77.94 8.65
11 -10 -9 1.54 4.45
-11 10 9 9.50 5.34
-2 4 15 39.58 5.45
14 -6 -2 16.14 5.09
14 6 -2 4.43 5.62
12 -5 3 4.69 4.48
12 5 3 -0.16 4.73
-7 13 4 12.49 4.90
7 -13 -4 15.33 4.61
6 -9 -13 265.21 26.37
-6 9 13 271.20 24.27
7 13 -4 17.09 6.07
-14 2 14 90.69 10.41
14 -2 -14 86.86 11.43
14 2 -14 76.16 10.15
-8 11 10 170.75 19.52
8 -11 -10 186.83 20.59
-7 4 16 256.70 25.66
-2 -14 -2 11.01 5.04
2 14 2 10.58 4.98
2 -14 2 4.74 3.78
15 -5 -4 231.10 24.07
15 5 -4 207.87 22.49
10 -3 -16 13.46 5.29
-10 3 16 12.53 4.61
5 -6 -15 51.66 7.92
-5 6 15 47.36 6.40
16 -2 -5 240.68 18.04
16 2 -5 225.63 25.64
10 0 7 3.61 4.51
-3 5 15 4.66 3.49
9 5 7 65.04 8.56
9 -5 7 77.15 7.22
9 8 5 694.26 61.92
9 -8 5 698.46 78.11
-8 4 16 96.07 10.17
8 -4 -16 62.94 8.97
-5 10 12 5.05 4.63
5 -10 -12 4.78 3.49
6 -10 -12 51.20 7.56
-6 10 12 70.82 11.42
11 4 5 40.74 6.19
11 -4 5 31.24 4.22
9 -12 -3 -4.27 4.23
-9 12 3 0.69 5.32
9 12 -3 0.93 3.60
15 -1 -13 1.78 4.21
-15 1 13 2.52 6.37
15 1 -13 -12.75 6.10
2 -14 -4 38.98 7.70
-2 14 4 28.61 7.18
-2 -14 4 52.73 6.56
6 -12 -9 68.89 7.53
-6 12 9 68.77 8.99
9 9 4 18.18 6.21
9 -9 4 24.47 4.21
-6 -12 9 77.52 6.71
5 -9 -13 7.77 3.93
-5 9 13 11.04 4.66
10 -10 1 147.84 11.34
10 10 1 137.64 14.13
-1 11 10 10.33 6.78
1 -11 -10 8.16 4.73
10 -7 -14 25.26 6.97
-10 7 14 19.53 7.25
7 7 8 38.45 7.78
-1 -14 -3 84.14 9.13
1 14 3 79.13 8.74
1 -9 -12 47.60 6.42
-1 9 12 67.86 8.02
1 -14 3 71.98 9.96
16 -3 -9 333.86 32.33
-7 9 13 78.50 10.61
7 -9 -13 80.14 9.25
4 -14 -2 85.09 10.04
-4 14 2 78.60 9.13
16 3 -9 301.21 32.67
-4 -14 2 90.14 7.91
4 14 -2 82.83 8.65
7 -13 -2 60.58 7.68
-7 13 2 31.21 8.64
10 -11 -8 21.45 5.55
-10 11 8 27.24 6.26
7 13 -2 42.93 6.27
15 0 -1 1.78 4.99
-4 -11 -7 33.36 4.91
4 11 7 19.14 5.21
14 -4 0 2.24 3.79
14 4 0 -1.91 5.71
8 2 9 3.34 4.79
8 -2 9 4.75 2.65
7 -12 2 525.21 62.47
7 12 2 548.48 42.24
-3 -14 -1 296.48 22.26
3 14 1 289.70 21.47
3 -14 1 290.53 31.83
16 -3 -6 8.14 4.80
10 1 7 9.98 4.85
10 -1 7 9.11 4.44
-13 8 10 6.21 6.37
13 -8 -10 2.53 4.60
16 3 -6 7.84 3.92
3 2 13 82.82 7.53
9 -6 -15 45.32 6.82
-9 6 15 56.78 10.25
-1 14 4 152.08 15.49
1 -14 -4 178.23 12.83
12 3 4 425.99 30.51
12 -3 4 419.02 31.02
-1 -14 4 164.35 14.13
10 -9 -12 38.63 7.69
-10 9 12 39.16 9.04
-11 2 16 -1.79 5.10
8 7 7 93.43 9.90
8 -7 7 90.63 10.39
16 0 -11 -1.34 5.76
-5 13 7 3.10 5.13
5 -13 -7 -2.91 3.49
-5 -13 7 -1.18 2.71
-2 12 9 -3.73 7.05
2 -12 -9 -1.85 4.88
-6 4 16 24.77 6.05
9 2 8 13.16 4.24
9 -2 8 14.22 4.12
1 3 14 37.76 5.62
13 -4 2 2.36 4.29
13 4 2 0.91 4.24
4 -14 -1 195.17 16.27
-4 14 1 185.32 15.82
4 14 -1 172.69 16.60
-4 -14 1 202.02 13.80
16 0 -4 7.43 5.13
13 -2 -15 20.49 5.06
-13 2 15 14.78 5.60
6 5 10 -3.42 3.48
-3 14 4 5.78 4.37
3 -14 -4 8.32 3.92
-3 -14 4 2.37 2.78
9 -12 -6 86.31 10.94
-9 12 6 64.41 10.59
-3 0 16 4.78 3.19
15 -1 -1 2.27 4.27
15 1 -1 0.65 4.39
-15 6 7 6.27 5.03
15 -6 -7 15.65 5.01
15 6 -7 5.35 5.93
7 11 4 -2.00 5.57
7 -11 4 6.82 2.87
-1 -6 -13 8.09 3.68
1 6 13 12.59 4.96
13 0 3 -2.46 3.57
11 6 4 0.24 3.75
11 -6 4 5.40 4.16
4 -14 -3 19.62 5.87
-4 14 3 11.09 5.10
-7 13 5 42.07 7.46
7 -13 -5 45.06 8.54
-4 -14 3 31.73 5.16
-7 -13 5 62.89 7.17
9 -11 1 157.82 16.98
9 11 1 144.97 12.27
1 13 6 5.33 4.63
-1 -13 -6 9.97 3.86
6 0 11 3.11 2.79
4 -10 -12 70.22 10.73
-4 10 12 67.28 8.74
16 -1 -11 65.99 9.18
16 1 -11 46.67 8.23
0 -7 -13 -4.76 4.50
0 7 13 4.96 6.10
6 7 9 7.93 6.78
7 -10 -12 45.63 8.19
-7 10 12 46.55 9.44
-11 10 1 15.68 4.49
11 -10 -1 22.76 4.80
11 10 -1 23.15 6.35
14 -2 1 40.59 6.55
14 2 1 45.92 6.21
12 -9 -10 -5.94 6.15
-12 9 10 11.76 7.55
11 -5 -15 138.53 14.57
-11 5 15 134.42 11.74
7 2 10 4.44 4.42
7 -2 10 1.39 1.92
9 -4 -16 115.75 10.76
-9 4 16 137.91 12.73
3 10 9 224.15 15.51
-3 -10 -9 251.76 13.29
12 -4 -15 237.27 24.34
-12 4 15 255.36 27.60
16 -1 -4 102.32 13.56
16 1 -4 99.04 11.83
15 -6 -8 132.86 15.31
-15 6 8 133.43 18.00
15 6 -8 115.29 13.81
-1 13 7 10.71 4.62
1 -13 -7 9.48 4.34
8 -12 -8 52.82 9.77
-8 12 8 50.88 9.99
-3 1 16 9.09 2.96
-13 8 2 22.27 6.48
13 -8 -2 32.68 6.25
13 8 -2 32.21 6.07
13 -1 3 60.56 7.15
13 1 3 48.98 6.74
-15 6 6 89.03 11.99
15 -6 -6 72.14 8.52
15 6 -6 79.80 10.54
6 -8 -14 3.82 5.71
-6 8 14 6.78 7.57
11 -9 1 142.61 14.36
11 9 1 112.98 12.45
-1 3 15 -0.02 4.18
6 1 11 20.62 3.11
6 -1 11 25.76 3.87
6 -13 1 13.15 4.15
6 13 1 12.34 6.02
4 8 10 19.38 7.39
-4 -8 -10 10.70 5.78
7 -8 -14 99.63 11.62
-7 8 14 87.99 11.61
4 -9 -13 65.06 8.15
-4 9 13 51.68 12.58
15 -2 -13 31.17 7.42
-15 2 13 25.71 8.59
1 -6 -14 23.40 6.00
-1 6 14 29.01 6.81
15 2 -13 12.20 7.24
-4 3 16 109.24 9.86
12 -10 -6 8.71 4.53
-12 10 6 1.45 6.75
-14 7 10 1167.13 106.88
14 -7 -10 1129.78 113.30
12 10 -6 4.43 5.45
14 7 -10 1024.75 109.58
10 -11 -1 188.58 19.80
10 11 -1 171.41 18.96
9 7 6 144.15 15.04
9 -7 6 159.66 14.88
-9 12 2 29.13 6.50
9 -12 -2 16.86 5.13
9 12 -2 19.60 5.64
10 5 6 25.23 7.34
10 -5 6 36.37 4.67
0 14 4 25.04 7.10
0 -14 4 29.96 5.17
-13 6 13 11.58 8.35
13 -6 -13 8.61 6.16
-13 9 6 47.98 9.11
13 -9 -6 81.48 8.67
13 9 -6 66.92 9.05
12 -7 -13 15.57 6.82
-12 7 13 15.61 8.73
5 -11 -11 20.08 5.11
-5 11 11 14.30 5.55
12 -10 -5 157.19 15.01
-12 10 5 147.83 14.71
12 10 -5 163.86 19.41
8 -9 -13 140.59 16.72
-8 9 13 161.78 16.60
-2 -7 -12 123.03 11.88
2 7 12 141.25 13.21
0 5 14 9.40 4.48
10 2 7 560.94 57.60
10 -2 7 571.32 45.26
4 -14 0 63.44 8.32
4 14 0 64.86 7.65
-4 -14 0 79.60 7.58
4 4 12 1.13 3.68
7 -13 -1 3.34 5.26
7 13 -1 -0.91 3.59
3 9 10 14.44 11.83
-3 -9 -10 14.39 5.49
-13 9 7 276.92 25.44
13 -9 -7 304.76 30.71
13 9 -7 233.97 24.75
4 -6 -15 3.57 4.65
-4 6 15 -3.93 5.56
-16 3 10 43.69 8.99
16 -3 -10 36.50 6.80
16 3 -10 34.82 7.80
-13 7 12 8.54 5.57
13 -7 -12 6.26 4.54
11 0 6 44.06 6.93
-3 -11 -8 1.48 3.94
3 11 8 11.15 4.61
-14 3 14 59.55 8.64
14 -3 -14 42.27 8.54
9 10 3 67.90 9.48
9 -10 3 79.58 8.56
5 -8 -14 59.65 7.44
-5 8 14 51.53 7.16
-6 11 11 -6.39 7.73
6 -11 -11 -0.51 5.92
-14 7 3 2.24 4.55
14 -7 -3 -0.20 3.89
14 7 -3 -8.03 5.62
-4 11 11 136.78 14.66
4 -11 -11 147.94 19.12
15 2 -1 1.00 6.33
16 -3 -5 72.30 8.08
16 3 -5 74.09 8.98
-5 4 16 28.98 5.23
-13 9 5 4.19 5.18
13 9 -5 -2.04 4.50
-12 9 1 28.69 7.14
12 -9 -1 30.84 5.95
12 9 -1 24.22 6.41
-15 4 12 -7.87 5.57
15 -4 -12 1.03 4.54
-4 14 4 -0.15 4.07
15 4 -12 -4.37 4.85
-4 -14 4 -4.77 2.86
-12 10 7 139.24 15.16
7 -12 -9 37.39 6.63
-7 12 9 34.51 7.08
-16 2 11 47.80 9.28
16 -2 -11 33.21 7.30
12 10 -7 117.77 13.17
16 2 -11 45.34 8.62
-7 -12 9 43.49 5.81
-1 -8 -12 76.13 7.99
-12 0 16 386.60 37.44
8 -8 -14 48.31 7.66
15 -6 -9 13.02 4.51
-15 6 9 8.70 5.38
15 6 -9 13.53 5.68
2 5 13 11.41 5.63
-1 -12 -8 728.17 68.76
1 12 8 700.35 63.90
15 -5 -11 202.96 21.63
-15 5 11 205.70 18.96
15 5 -11 174.53 20.54
16 -2 -4 183.44 22.42
16 2 -4 157.12 18.63
11 1 6 142.50 13.97
11 -1 6 147.72 16.32
10 8 4 3.52 4.31
10 -8 4 0.87 2.10
12 -6 -14 112.10 12.90
-6 13 7 130.40 12.00
12 -8 -12 2.41 4.26
-12 8 12 4.37 5.78
-6 -13 7 155.71 15.89
-3 2 16 37.04 5.76
13 -2 3 12.66 4.46
8 3 9 54.44 6.57
8 -3 9 54.96 5.16
-15 6 5 -0.39 4.77
15 6 -5 4.06 4.61
-16 4 8 532.89 54.20
16 -4 -8 532.46 56.45
-5 -7 -10 46.09 5.83
16 4 -8 509.95 66.00
16 -4 -7 35.40 7.02
-12 10 4 55.59 10.88
16 4 -7 65.72 10.95
3 -10 -12 494.94 44.16
12 10 -4 56.77 7.90
3 3 13 45.65 6.46
-11 3 16 380.65 31.54
11 -3 -16 353.20 30.54
6 2 11 13.19 5.23
6 -2 11 10.86 3.16
-9 12 7 5.83 6.81
-7 13 6 265.77 23.94
-7 -13 6 289.61 22.88
-8 10 12 189.44 15.38
8 -10 -12 190.81 15.00
15 4 -2 87.95 10.90
10 -6 -15 18.87 7.23
2 14 3 127.31 14.00
2 -14 3 121.89 9.58
-12 1 16 51.06 9.03
-12 -1 16 42.36 7.08
8 11 3 42.57 6.26
8 -11 3 41.56 5.74
9 3 8 53.72 7.86
9 -3 8 56.54 6.82
-5 -5 -11 74.41 9.19
5 5 11 76.71 9.98
1 -12 -9 -2.48 3.77
-1 12 9 -1.18 4.39
3 14 2 5.70 6.01
3 -14 2 18.97 5.50
0 0 15 1.72 2.79
-3 -6 -12 8.18 3.95
3 6 12 16.06 4.96
1 -8 -13 7.77 4.91
15 5 -3 26.17 6.61
-13 3 15 8.08 4.61
13 -3 -15 -1.66 4.60
4 13 4 3.85 4.74
4 -13 4 0.88 2.97
-11 11 5 346.71 25.74
13 -5 -14 1.02 4.01
11 11 -5 334.75 30.97
-2 7 14 287.51 26.63
2 -7 -14 242.21 30.10
-10 4 16 91.92 10.03
10 -4 -16 59.13 9.27
13 -6 1 112.14 9.91
13 6 1 100.33 11.58
-13 9 8 20.17 9.08
13 9 -8 30.40 5.23
10 9 3 100.62 12.53
10 -9 3 131.53 11.12
-10 10 11 14.40 8.03
10 -10 -11 4.59 6.81
5 12 5 62.95 9.70
-5 -12 -5 76.31 8.44
5 -12 5 86.51 7.28
-2 14 5 680.24 56.94
-2 -14 5 692.04 55.66
-14 6 12 10.18 5.27
14 -6 -12 5.18 3.80
-11 11 6 108.13 11.77
11 11 -6 86.27 11.55
13 -7 0 76.83 9.63
13 7 0 78.55 9.78
14 -3 1 0.15 5.48
8 -12 1 15.41 3.83
8 12 1 15.07 6.65
7 3 10 114.82 11.27
9 -11 -10 78.21 12.12
-9 11 10 71.69 11.94
7 -3 10 114.45 14.33
3 13 5 8.93 6.76
3 -13 5 9.97 2.88
0 1 15 11.38 4.26
14 -5 -13 82.05 10.52
0 -10 -11 14.21 4.60
-3 14 5 31.43 6.50
-3 -14 5 37.80 5.83
-14 8 7 93.58 8.88
7 -11 -11 176.75 14.87
-7 11 11 158.15 16.04
14 8 -7 68.23 9.83
-16 4 9 -1.12 6.13
16 -4 -9 2.55 4.82
5 0 12 2.09 2.46
16 4 -9 1.18 4.79
-11 10 10 141.05 14.99
11 -10 -10 131.19 15.40
-3 11 11 31.15 6.11
3 -11 -11 38.60 6.53
5 -14 -2 225.83 21.14
-5 14 2 185.75 18.89
-14 8 6 -0.51 7.46
5 14 -2 202.89 17.26
-5 -14 2 215.43 18.42
14 8 -6 -2.02 3.59
11 -8 -13 -4.36 4.12
-4 -12 -6 9.59 6.07
4 12 6 5.34 4.48
2 0 14 4.17 3.21
-13 9 4 160.28 14.11
13 9 -4 148.50 13.47
16 4 -6 472.31 53.05
5 13 3 -3.23 4.41
5 -13 3 -1.97 3.54
-10 11 9 37.99 7.95
10 -11 -9 23.57 5.83
-11 11 4 76.14 9.84
11 11 -4 70.33 8.94
0 -13 -7 9.67 5.22
0 13 7 2.68 7.15
12 -4 4 288.35 33.52
-5 14 3 48.26 9.17
-5 -14 3 59.47 8.19
3 -9 -13 116.52 13.03
12 -7 2 65.87 10.40
12 7 2 78.43 9.35
10 -7 5 43.92 6.99
1 14 4 18.62 5.75
1 -14 4 14.26 3.46
15 -3 -13 64.10 10.92
-8 0 17 -4.40 3.91
15 3 -13 57.28 9.22
4 -8 -14 16.31 5.08
1 4 14 88.47 11.47
6 12 4 138.24 16.30
-6 -12 -4 146.72 15.38
6 -12 4 140.55 12.56
-2 5 15 58.54 8.80
0 -11 -10 1.03 3.99
11 2 6 2.15 3.98
11 -2 6 13.82 3.32
-12 10 8 11.41 8.17
4 -14 1 218.23 24.61
4 14 1 219.03 17.63
11 -7 -14 2.12 5.51
16 0 -12 447.32 56.35
-1 14 5 78.13 9.97
-1 -14 5 86.66 9.66
-7 5 16 322.85 22.19
5 1 12 117.81 12.53
5 -1 12 121.87 12.56
9 -12 -1 82.45 9.80
9 12 -1 78.09 10.31
-7 0 17 4.82 3.94
9 -9 -13 33.62 7.87
2 1 14 46.17 4.80
10 3 7 -0.33 3.44
10 -3 7 -1.19 3.54
8 -5 -16 300.25 36.43
-8 5 16 297.59 31.51
14 6 -1 21.36 5.28
-12 2 16 3.02 3.79
-13 8 11 13.79 8.82
13 -8 -11 12.30 6.89
11 -5 5 240.48 32.41
-4 13 8 -2.88 6.50
-8 1 17 117.20 9.71
-8 -1 17 117.16 12.09
-14 8 8 8.42 5.66
14 8 -8 5.83 4.64
-2 -10 -10 139.27 12.16
5 -14 -1 315.25 33.00
5 14 -1 258.01 25.36
9 -8 -14 -0.44 4.19
7 -7 -15 79.97 9.13
12 -8 1 35.73 6.48
12 8 1 20.59 5.17
8 -6 8 262.22 21.34
7 -13 0 11.17 5.20
7 13 0 15.29 4.31
-3 13 8 726.98 59.47
16 -1 -12 31.00 8.62
16 1 -12 42.63 7.96
-9 0 17 1.04 3.24
-11 11 7 105.71 20.20
-7 1 17 68.39 9.13
-7 -1 17 72.05 8.34
-14 8 5 -3.13 4.59
14 8 -5 0.74 4.63
-3 -8 -11 246.95 24.46
-4 14 5 41.22 9.45
-4 -14 5 55.69 6.27
-15 6 10 141.30 15.07
15 -6 -10 136.05 16.68
15 6 -10 141.48 15.04
-1 4 15 73.64 8.15
-12 10 3 6.26 7.33
12 10 -3 -1.72 3.80
16 -3 -11 113.12 14.83
16 3 -11 118.70 16.32
6 -7 -15 32.63 6.84
-5 14 4 168.47 16.81
-5 -14 4 200.13 14.87
-6 5 16 45.46 7.81
-4 4 16 19.15 5.99
2 13 6 135.78 15.21
0 -9 -12 35.81 6.71
13 -5 2 262.76 31.60
0 2 15 3.94 2.32
-2 -11 -9 -0.66 5.34
16 3 -4 36.32 6.81
12 -6 3 4.12 2.77
-3 -12 -7 0.33 4.02
3 12 7 6.01 4.23
-14 0 15 -7.03 5.96
14 0 -15 1.55 7.49
15 6 -4 27.89 5.95
8 -7 -15 7.21 4.76
-8 13 4 0.42 6.09
-9 1 17 61.76 9.92
-9 -1 17 81.31 8.82
-3 3 16 87.10 8.33
13 -3 3 27.38 5.81
11 -9 -12 143.36 17.32
-14 7 11 30.17 10.25
14 -7 -11 34.92 8.37
-5 13 8 50.01 8.75
-3 6 15 35.22 6.85
-5 -13 8 60.51 6.19
9 -6 7 33.89 5.46
6 3 11 2.49 4.04
-11 11 3 134.26 13.12
11 11 -3 171.47 18.38
11 -10 0 523.24 52.09
11 10 0 503.82 46.80
-5 12 10 50.53 6.54
5 -12 -10 47.03 7.73
-8 13 3 49.53 8.80
8 13 -3 51.72 7.16
6 13 2 -0.96 11.80
6 -13 2 5.88 4.62
-6 0 17 0.22 4.55
12 0 5 0.55 4.90
-4 12 10 226.44 19.59
9 -5 -16 20.19 5.54
16 -4 -10 18.04 6.11
-16 4 10 21.23 7.17
16 4 -10 27.53 8.39
12 -5 -15 53.10 8.44
15 0 -14 228.54 27.03
10 -11 0 -1.40 4.85
10 11 0 6.64 6.56
-12 9 11 7.30 5.45
14 -4 -14 587.83 55.00
14 -1 -15 5.04 5.33
16 4 -5 109.14 14.10
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 95399
_shelx_res_file
;
TITL 04slh018_xplan_a.res in P2(1)/c
04slh018_70.res
created by SHELXL-2018/3 at 10:27:16 on 14-Feb-2024
REM Old TITL 04slh018_a.res in P-1
REM SHELXT solution in P2(1)/c: R1 0.051, Rweak 0.002, Alpha 0.011
REM 1.270 for 187 systematic absences, Orientation as input
REM Formula found by SHELXT: C11 Cl I1 N S2
CELL 0.71073 12.9631 11.3802 13.1675 90 117.624 90
ZERR 4 0.0011 0.0005 0.0011 0 0.006 0
LATT 1
SYMM -X,0.5+Y,0.5-Z
SFAC C H Cl I N S
UNIT 40 40 4 12 8 8
L.S. 30
PLAN 8
SIZE 0.06 0.22 0.32
TEMP -153(2)
CONF
MORE -1
BOND $H
fmap 2 53
acta
OMIT -1 0 4
OMIT 0 0 2
REM
REM
REM
WGHT 0.012700 2.040900
EXTI 0.000913
FVAR 0.22399
I1 4 0.678267 1.096342 0.418942 11.00000 0.01655 0.02240 =
0.02038 0.00205 0.00921 0.00155
I2 4 0.912601 1.167032 0.508918 11.00000 0.01911 0.01738 =
0.01659 0.00154 0.00995 0.00135
I3 4 1.164539 1.243115 0.594031 11.00000 0.01743 0.02150 =
0.01500 -0.00102 0.00473 -0.00096
CL1 3 0.399923 0.983490 0.327074 11.00000 0.01571 0.01924 =
0.02157 0.00449 0.00946 0.00404
S2 6 0.784906 0.375226 0.668977 11.00000 0.01343 0.02087 =
0.02250 0.00524 0.00863 0.00211
S1 6 0.681994 0.417350 0.502217 11.00000 0.01504 0.01731 =
0.01963 -0.00331 0.00418 0.00371
N2 5 1.144112 0.499625 0.756093 11.00000 0.01172 0.01927 =
0.02738 -0.00633 0.00980 -0.00209
H2 2 1.210971 0.515044 0.773101 11.00000 -1.20000
N1 5 0.541677 0.779524 0.487125 11.00000 0.01667 0.01638 =
0.02639 0.00048 0.00985 0.00374
H1 2 0.516452 0.847099 0.477434 11.00000 -1.20000
C6 1 0.923530 0.427187 0.696708 11.00000 0.01504 0.01617 =
0.01726 -0.00290 0.00834 0.00154
C7 1 1.017544 0.379967 0.791240 11.00000 0.01927 0.02030 =
0.01481 0.00132 0.00909 0.00406
AFIX 43
H7 2 1.005658 0.321243 0.836033 11.00000 -1.20000
AFIX 0
C8 1 1.127613 0.418311 0.819790 11.00000 0.01478 0.02207 =
0.01652 -0.00286 0.00561 0.00331
AFIX 43
H8 2 1.192339 0.386896 0.885121 11.00000 -1.20000
AFIX 0
C10 1 0.943296 0.511734 0.631233 11.00000 0.01860 0.02074 =
0.02251 0.00844 0.00640 0.00422
AFIX 43
H10 2 0.880332 0.545123 0.565665 11.00000 -1.20000
AFIX 0
C9 1 1.056101 0.545749 0.663729 11.00000 0.02050 0.01986 =
0.02818 0.00279 0.01314 -0.00154
AFIX 43
H9 2 1.071345 0.602813 0.619735 11.00000 -1.20000
AFIX 0
C1 1 0.629811 0.559548 0.505247 11.00000 0.00838 0.01633 =
0.01867 -0.00229 0.00433 -0.00102
C5 1 0.559910 0.607940 0.397615 11.00000 0.01754 0.02211 =
0.01765 -0.00273 0.00635 0.00293
AFIX 43
H5 2 0.542253 0.564513 0.329894 11.00000 -1.20000
AFIX 0
C2 1 0.652148 0.623525 0.602995 11.00000 0.01533 0.01912 =
0.01468 0.00000 0.00272 0.00070
AFIX 43
H2A 2 0.698461 0.591158 0.676964 11.00000 -1.20000
AFIX 0
C3 1 0.606340 0.734028 0.591050 11.00000 0.02005 0.01986 =
0.02291 -0.00791 0.00646 -0.00062
AFIX 43
H3 2 0.620692 0.778684 0.657258 11.00000 -1.20000
AFIX 0
C4 1 0.517004 0.719562 0.391217 11.00000 0.01936 0.02276 =
0.02067 0.00435 0.00939 0.00358
AFIX 43
H4 2 0.469740 0.754210 0.318565 11.00000 -1.20000
AFIX 0
HKLF 4
REM 04slh018_xplan_a.res in P2(1)/c
REM wR2 = 0.0463, GooF = S = 1.134, Restrained GooF = 1.134 for all data
REM R1 = 0.0220 for 3621 Fo > 4sig(Fo) and 0.0259 for all 3959 data
REM 170 parameters refined using 0 restraints
END
WGHT 0.0127 2.0408
REM Highest difference peak 0.740, deepest hole -0.798, 1-sigma level 0.125
Q1 1 0.6800 0.4070 0.4226 11.00000 0.05 0.74
Q2 1 0.9975 0.4015 0.8980 11.00000 0.05 0.71
Q3 1 0.9156 1.3212 0.5098 11.00000 0.05 0.70
Q4 1 0.5963 0.6821 0.3181 11.00000 0.05 0.66
Q5 1 0.5770 0.8224 0.6797 11.00000 0.05 0.65
Q6 1 0.6633 1.2336 0.4168 11.00000 0.05 0.64
Q7 1 0.9176 1.0247 0.5041 11.00000 0.05 0.63
Q8 1 1.1572 1.0930 0.6018 11.00000 0.05 0.62
;
_shelx_res_checksum 10856
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
I I1 0.67827(2) 1.09634(2) 0.41894(2) 0.01952(7) Uani d 1 . .
I I2 0.91260(2) 1.16703(2) 0.50892(2) 0.01704(6) Uani d 1 . .
I I3 1.16454(2) 1.24311(2) 0.59403(2) 0.01907(7) Uani d 1 . .
Cl Cl1 0.39992(6) 0.98349(6) 0.32707(6) 0.01852(15) Uani d 1 . .
S S2 0.78491(6) 0.37523(6) 0.66898(6) 0.01882(16) Uani d 1 . .
S S1 0.68199(6) 0.41735(6) 0.50222(6) 0.01885(16) Uani d 1 . .
N N2 1.1441(2) 0.4996(2) 0.7561(2) 0.0192(5) Uani d 1 . .
H H2 1.211(3) 0.515(3) 0.773(3) 0.023 Uiso d 1 . .
N N1 0.5417(2) 0.7795(2) 0.4871(2) 0.0199(5) Uani d 1 . .
H H1 0.516(3) 0.847(3) 0.477(3) 0.024 Uiso d 1 . .
C C6 0.9235(2) 0.4272(2) 0.6967(2) 0.0158(6) Uani d 1 . .
C C7 1.0175(3) 0.3800(3) 0.7912(2) 0.0177(6) Uani d 1 . .
H H7 1.005658 0.321243 0.836033 0.021 Uiso calc 1 . .
C C8 1.1276(3) 0.4183(3) 0.8198(2) 0.0184(6) Uani d 1 . .
H H8 1.192339 0.386896 0.885121 0.022 Uiso calc 1 . .
C C10 0.9433(3) 0.5117(3) 0.6312(3) 0.0218(6) Uani d 1 . .
H H10 0.880332 0.545123 0.565665 0.026 Uiso calc 1 . .
C C9 1.0561(3) 0.5457(3) 0.6637(3) 0.0221(6) Uani d 1 . .
H H9 1.071345 0.602813 0.619735 0.027 Uiso calc 1 . .
C C1 0.6298(2) 0.5595(2) 0.5052(2) 0.0152(6) Uani d 1 . .
C C5 0.5599(3) 0.6079(3) 0.3976(3) 0.0198(6) Uani d 1 . .
H H5 0.542253 0.564513 0.329894 0.024 Uiso calc 1 . .
C C2 0.6521(2) 0.6235(3) 0.6030(2) 0.0180(6) Uani d 1 . .
H H2A 0.698461 0.591158 0.676964 0.022 Uiso calc 1 . .
C C3 0.6063(3) 0.7340(3) 0.5911(3) 0.0223(7) Uani d 1 . .
H H3 0.620692 0.778684 0.657258 0.027 Uiso calc 1 . .
C C4 0.5170(3) 0.7196(3) 0.3912(3) 0.0209(6) Uani d 1 . .
H H4 0.469740 0.754210 0.318565 0.025 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 0.01655(11) 0.02240(11) 0.02038(11) 0.00155(7) 0.00921(9) 0.00205(8)
I2 0.01911(11) 0.01738(10) 0.01659(11) 0.00135(7) 0.00995(8) 0.00154(7)
I3 0.01743(11) 0.02150(11) 0.01500(11) -0.00096(7) 0.00473(8) -0.00102(7)
Cl1 0.0157(3) 0.0192(3) 0.0216(4) 0.0040(3) 0.0095(3) 0.0045(3)
S2 0.0134(4) 0.0209(3) 0.0225(4) 0.0021(3) 0.0086(3) 0.0052(3)
S1 0.0150(4) 0.0173(3) 0.0196(4) 0.0037(3) 0.0042(3) -0.0033(3)
N2 0.0117(12) 0.0193(12) 0.0274(14) -0.0021(10) 0.0098(11) -0.0063(11)
N1 0.0167(13) 0.0164(12) 0.0264(14) 0.0037(10) 0.0099(11) 0.0005(11)
C6 0.0150(14) 0.0162(13) 0.0173(14) 0.0015(11) 0.0083(12) -0.0029(11)
C7 0.0193(15) 0.0203(14) 0.0148(14) 0.0041(12) 0.0091(12) 0.0013(12)
C8 0.0148(15) 0.0221(14) 0.0165(14) 0.0033(11) 0.0056(12) -0.0029(12)
C10 0.0186(16) 0.0207(15) 0.0225(15) 0.0042(12) 0.0064(13) 0.0084(12)
C9 0.0205(16) 0.0199(14) 0.0282(17) -0.0015(12) 0.0131(14) 0.0028(13)
C1 0.0084(13) 0.0163(13) 0.0187(14) -0.0010(10) 0.0043(11) -0.0023(11)
C5 0.0175(15) 0.0221(15) 0.0177(15) 0.0029(12) 0.0064(12) -0.0027(12)
C2 0.0153(15) 0.0191(14) 0.0147(14) 0.0007(11) 0.0027(12) 0.0000(12)
C3 0.0200(16) 0.0199(14) 0.0229(16) -0.0006(12) 0.0065(13) -0.0079(13)
C4 0.0194(16) 0.0228(15) 0.0207(15) 0.0036(12) 0.0094(13) 0.0043(13)
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'
Cl Cl 0.1484 0.1585 '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'
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
I1 I2 I3 . . 177.129(8) ?
C6 S2 S1 . . 103.93(10) ?
C1 S1 S2 . . 105.03(10) ?
C8 N2 H2 . . 116(2) ?
C9 N2 H2 . . 122(2) ?
C9 N2 C8 . . 122.0(3) ?
C3 N1 H1 . . 123(2) ?
C3 N1 C4 . . 122.1(3) ?
C4 N1 H1 . . 115(2) ?
C7 C6 S2 . . 116.4(2) ?
C7 C6 C10 . . 119.1(3) ?
C10 C6 S2 . . 124.5(2) ?
C6 C7 H7 . . 120.2 ?
C8 C7 C6 . . 119.6(3) ?
C8 C7 H7 . . 120.2 ?
N2 C8 C7 . . 120.0(3) ?
N2 C8 H8 . . 120.0 ?
C7 C8 H8 . . 120.0 ?
C6 C10 H10 . . 120.8 ?
C9 C10 C6 . . 118.4(3) ?
C9 C10 H10 . . 120.8 ?
N2 C9 C10 . . 120.7(3) ?
N2 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C5 C1 S1 . . 114.5(2) ?
C2 C1 S1 . . 125.9(2) ?
C2 C1 C5 . . 119.6(3) ?
C1 C5 H5 . . 120.6 ?
C4 C5 C1 . . 118.8(3) ?
C4 C5 H5 . . 120.6 ?
C1 C2 H2A . . 120.6 ?
C3 C2 C1 . . 118.9(3) ?
C3 C2 H2A . . 120.6 ?
N1 C3 C2 . . 120.5(3) ?
N1 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
N1 C4 C5 . . 120.1(3) ?
N1 C4 H4 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
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 I2 . 2.8180(4) ?
I2 I3 . 3.0459(4) ?
S2 S1 . 2.0285(11) ?
S2 C6 . 1.762(3) ?
S1 C1 . 1.762(3) ?
N2 H2 . 0.81(3) ?
N2 C8 . 1.331(4) ?
N2 C9 . 1.330(4) ?
N1 H1 . 0.82(3) ?
N1 C3 . 1.334(4) ?
N1 C4 . 1.337(4) ?
C6 C7 . 1.384(4) ?
C6 C10 . 1.393(4) ?
C7 H7 . 0.9500 ?
C7 C8 . 1.368(4) ?
C8 H8 . 0.9500 ?
C10 H10 . 0.9500 ?
C10 C9 . 1.375(4) ?
C9 H9 . 0.9500 ?
C1 C5 . 1.394(4) ?
C1 C2 . 1.387(4) ?
C5 H5 . 0.9500 ?
C5 C4 . 1.374(4) ?
C2 H2A . 0.9500 ?
C2 C3 . 1.368(4) ?
C3 H3 . 0.9500 ?
C4 H4 . 0.9500 ?
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
S2 S1 C1 C5 . . . . 177.6(2) ?
S2 S1 C1 C2 . . . . -2.7(3) ?
S2 C6 C7 C8 . . . . -178.3(2) ?
S2 C6 C10 C9 . . . . 178.9(2) ?
S1 S2 C6 C7 . . . . -160.8(2) ?
S1 S2 C6 C10 . . . . 19.9(3) ?
S1 C1 C5 C4 . . . . -178.7(2) ?
S1 C1 C2 C3 . . . . 179.1(2) ?
C6 C7 C8 N2 . . . . -0.8(4) ?
C6 C10 C9 N2 . . . . -0.5(4) ?
C7 C6 C10 C9 . . . . -0.4(4) ?
C8 N2 C9 C10 . . . . 0.9(4) ?
C10 C6 C7 C8 . . . . 1.1(4) ?
C9 N2 C8 C7 . . . . -0.2(4) ?
C1 C5 C4 N1 . . . . -0.5(4) ?
C1 C2 C3 N1 . . . . -0.2(4) ?
C5 C1 C2 C3 . . . . -1.2(4) ?
C2 C1 C5 C4 . . . . 1.5(4) ?
C3 N1 C4 C5 . . . . -0.9(5) ?
C4 N1 C3 C2 . . . . 1.3(5) ?