#------------------------------------------------------------------------------
#$Date: 2025-01-11 04:25:19 +0200 (Sat, 11 Jan 2025) $
#$Revision: 297286 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/36/1573682.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573682
loop_
_publ_author_name
'Artis, Rylan'
'Callaway, Waylan'
'Heyward, Elizabeth'
'Reyes, Naomi'
'Roberts, Gavin'
'Van Ostenbridge, Kaitlyn'
'Padgett, Clifford W.'
'Lynch, Will E.'
_journal_coeditor_code EJ2011
_journal_paper_doi 10.1107/S2056989025000118
_journal_year 2025
_chemical_formula_iupac 'C18 H15 S +, Cl O4 -'
_chemical_formula_moiety 'C18 H15 S +, Cl O4 -'
_chemical_formula_sum 'C18 H15 Cl O4 S'
_chemical_formula_weight 362.81
_chemical_name_systematic
;
Triphenylsulfonium perchlorate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 4
_space_group_name_Hall 'P 2yb'
_space_group_name_H-M_alt 'P 1 21 1'
_atom_sites_solution_hydrogens geom
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha 90
_cell_angle_beta 90.611(2)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.1289(2)
_cell_length_b 19.1565(4)
_cell_length_c 9.3314(2)
_cell_measurement_reflns_used 10937
_cell_measurement_temperature 99.99(17)
_cell_measurement_theta_max 69.4790
_cell_measurement_theta_min 4.6000
_cell_volume 1631.76(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)
;
_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 100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0354
_diffrn_reflns_av_unetI/netI 0.0416
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 23
_diffrn_reflns_limit_k_min -23
_diffrn_reflns_limit_l_max 11
_diffrn_reflns_limit_l_min -11
_diffrn_reflns_number 14869
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 69.612
_diffrn_reflns_theta_min 4.617
_exptl_absorpt_coefficient_mu 3.445
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.68664
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.477
_exptl_crystal_description block
_exptl_crystal_F_000 752
_exptl_crystal_size_max 0.182
_exptl_crystal_size_mid 0.171
_exptl_crystal_size_min 0.125
_refine_diff_density_max 0.590
_refine_diff_density_min -0.291
_refine_ls_abs_structure_details
;
Flack x determined using 2436 quotients
[(I^+^)-(I^-^)]/[(I^+^)+(I^-^)]
(Parsons et al., 2013)
;
_refine_ls_abs_structure_Flack 0.005(16)
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.069
_refine_ls_hydrogen_treatment refU
_refine_ls_matrix_type full
_refine_ls_number_parameters 463
_refine_ls_number_reflns 5850
_refine_ls_number_restraints 1
_refine_ls_restrained_S_all 1.068
_refine_ls_R_factor_all 0.0506
_refine_ls_R_factor_gt 0.0487
_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^)+(0.0965P)^2^+0.5199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1360
_refine_ls_wR_factor_ref 0.1377
_reflns_number_gt 5589
_reflns_number_total 5850
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ej2011.cif
_cod_data_source_block II
_cod_database_code 1573682
_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 0.573
_shelx_estimated_absorpt_t_max 0.673
_shelx_hkl_file
;
0 -23 0 0.16 1.57
0 -23 1 117.69 6.07
0 -22 0 85.80 5.24
0 -22 1 21.51 2.70
0 -22 -1 22.76 2.77
0 -22 2 13.64 2.19
0 -22 3 29.90 2.60
0 -21 0 1.76 2.31
0 -21 -1 19.54 3.02
0 -21 1 22.87 2.96
0 -21 2 60.85 4.36
0 -21 3 39.75 3.31
0 -20 0 97.40 6.29
0 -20 1 106.20 6.43
0 -20 -1 91.33 6.36
0 -20 2 6.62 2.56
0 -20 3 45.50 3.82
0 -20 4 54.83 3.95
0 -19 0 -1.18 2.54
0 -19 1 19.93 3.37
0 -19 -1 15.84 3.29
0 -19 2 37.94 3.89
0 -19 -2 30.23 3.86
0 -19 3 40.92 3.77
0 -19 4 13.84 2.58
0 -18 0 255.31 12.93
0 -18 -1 39.31 4.13
0 -18 1 37.95 4.05
0 -18 -2 20.25 3.39
0 -18 2 15.82 3.02
0 -18 3 91.03 5.97
0 -18 4 173.09 9.07
0 -18 7 16.79 1.81
0 -17 0 -2.41 2.99
0 -17 1 27.12 3.57
0 -17 -1 26.93 3.69
0 -17 2 116.29 7.14
0 -17 -2 116.87 7.37
0 -17 3 210.08 10.86
0 -17 4 50.24 4.23
0 -17 6 50.52 3.70
0 -17 7 55.27 3.66
0 -16 0 117.07 11.88
0 -16 0 105.13 6.78
0 -16 -1 207.25 17.65
0 -16 1 253.13 12.07
0 -16 -1 224.65 11.99
0 -16 -2 36.20 4.13
0 -16 2 41.13 4.01
0 -16 3 127.32 7.48
0 -16 4 57.05 4.57
0 -16 5 36.36 3.38
0 -16 6 20.22 2.64
0 -16 7 23.99 2.56
0 -16 8 39.20 2.83
0 -15 0 -3.99 6.01
0 -15 0 -0.46 2.50
0 -15 1 286.69 19.38
0 -15 -1 299.10 20.05
0 -15 1 290.91 13.93
0 -15 -1 281.64 13.98
0 -15 -2 497.06 28.66
0 -15 2 506.59 21.88
0 -15 -2 454.74 21.85
0 -15 3 69.75 5.05
0 -15 4 39.67 3.83
0 -15 5 124.19 7.22
0 -15 6 10.23 2.28
0 -15 7 116.68 6.53
0 -15 -7 103.84 6.82
0 -15 8 4.84 1.54
0 -15 -8 6.20 1.95
0 -14 0 49.35 4.27
0 -14 0 67.26 8.84
0 -14 1 77.39 5.28
0 -14 -1 70.28 5.24
0 -14 -1 75.82 9.88
0 -14 1 72.04 9.41
0 -14 2 463.33 19.90
0 -14 -2 411.56 19.88
0 -14 -2 435.63 25.94
0 -14 3 125.84 7.20
0 -14 4 218.38 15.99
0 -14 4 181.55 9.69
0 -14 5 55.45 4.37
0 -14 6 115.48 6.93
0 -14 7 0.31 1.75
0 -14 -7 -1.45 2.28
0 -14 8 9.98 1.89
0 -14 -8 5.71 2.23
0 -14 9 12.47 1.61
0 -13 0 -0.75 2.14
0 -13 0 -1.41 5.20
0 -13 -1 347.47 16.27
0 -13 1 347.96 16.18
0 -13 -1 376.81 21.48
0 -13 1 378.15 21.07
0 -13 2 266.37 12.72
0 -13 -2 271.53 18.18
0 -13 3 919.66 38.26
0 -13 3 786.77 43.45
0 -13 4 89.58 9.98
0 -13 6 46.94 4.10
0 -13 -7 62.85 5.28
0 -13 7 60.58 4.62
0 -13 -8 19.94 3.02
0 -13 8 15.59 2.35
0 -13 8 22.70 2.59
0 -13 -9 15.35 2.34
0 -13 9 15.53 1.95
0 -13 9 17.18 1.94
0 -12 0 182.82 13.08
0 -12 0 183.02 9.12
0 -12 -1 97.17 9.56
0 -12 1 115.62 9.82
0 -12 1 94.96 5.66
0 -12 -1 93.93 5.75
0 -12 2 81.68 8.50
0 -12 2 99.78 9.32
0 -12 -2 85.08 9.60
0 -12 2 96.91 5.61
0 -12 3 208.67 10.15
0 -12 3 192.19 14.34
0 -12 4 38.79 3.45
0 -12 4 50.26 7.30
0 -12 5 109.99 6.53
0 -12 7 36.22 3.58
0 -12 7 40.30 3.70
0 -12 -7 33.41 4.22
0 -12 8 69.17 4.87
0 -12 8 73.28 4.97
0 -12 -8 75.62 5.57
0 -12 9 15.20 2.15
0 -12 -9 15.32 2.52
0 -12 9 14.52 1.97
0 -11 0 3.68 4.62
0 -11 -1 286.38 17.57
0 -11 1 309.93 17.51
0 -11 -2 686.38 33.54
0 -11 2 662.30 33.14
0 -11 3 361.70 16.39
0 -11 3 397.33 21.56
0 -11 4 297.10 13.82
0 -11 4 297.34 19.14
0 -11 5 53.35 7.39
0 -11 5 51.53 4.05
0 -11 6 56.91 4.46
0 -11 7 237.97 11.94
0 -11 -7 230.64 12.65
0 -11 8 4.13 1.89
0 -11 8 3.70 2.01
0 -11 -8 6.65 2.70
0 -11 9 7.50 1.75
0 -11 -9 3.63 2.09
0 -11 9 6.86 1.90
0 -11 10 5.94 1.30
0 -10 0 4687.70 195.50
0 -10 -1 565.46 27.95
0 -10 1 569.57 27.42
0 -10 2 195.51 12.80
0 -10 -2 207.09 13.55
0 -10 3 108.96 9.20
0 -10 4 221.73 10.62
0 -10 4 233.47 15.18
0 -10 4 207.44 14.87
0 -10 5 142.93 12.06
0 -10 5 141.40 7.63
0 -10 6 9.82 4.56
0 -10 6 6.53 2.24
0 -10 7 20.93 3.04
0 -10 -7 17.59 3.40
0 -10 8 56.99 4.46
0 -10 8 58.47 4.43
0 -10 -8 50.09 4.93
0 -10 9 26.81 2.88
0 -10 -9 18.11 3.22
0 -10 10 0.91 1.30
0 -10 -10 3.99 1.74
0 -9 0 3.33 3.74
0 -9 1 148.86 9.54
0 -9 -1 143.81 10.16
0 -9 2 323.58 17.71
0 -9 -2 331.77 18.09
0 -9 3 58.23 6.29
0 -9 3 61.80 6.42
0 -9 4 29.12 5.01
0 -9 4 36.27 5.51
0 -9 4 29.79 2.72
0 -9 5 130.27 10.99
0 -9 5 130.41 7.10
0 -9 6 69.59 8.53
0 -9 6 68.81 4.80
0 -9 -7 25.05 3.81
0 -9 7 28.64 3.15
0 -9 -8 23.07 3.56
0 -9 8 19.34 2.72
0 -9 8 26.66 3.16
0 -9 -9 61.80 5.12
0 -9 9 68.95 4.75
0 -9 -10 3.58 1.90
0 -9 10 3.36 1.45
0 -8 0 2525.07 103.78
0 -8 0 2420.63 104.15
0 -8 1 364.74 18.02
0 -8 -1 353.56 18.33
0 -8 2 71.21 6.28
0 -8 2 62.86 5.88
0 -8 -2 70.14 6.88
0 -8 3 63.52 6.57
0 -8 3 68.03 6.74
0 -8 4 500.65 27.13
0 -8 4 562.08 27.27
0 -8 5 154.44 8.01
0 -8 5 162.79 12.00
0 -8 6 54.46 4.13
0 -8 6 55.92 7.48
0 -8 7 2.52 1.97
0 -8 -7 3.34 2.71
0 -8 8 58.27 4.60
0 -8 -8 57.02 5.33
0 -8 9 144.68 8.10
0 -8 -9 151.31 8.75
0 -8 10 9.13 1.83
0 -8 -10 13.62 2.47
0 -7 0 1.56 2.51
0 -7 0 3.61 3.16
0 -7 1 50.68 4.84
0 -7 -1 48.69 5.20
0 -7 2 562.91 26.47
0 -7 2 620.87 27.42
0 -7 -2 563.30 27.16
0 -7 3 346.70 17.37
0 -7 3 364.09 18.46
0 -7 3 334.61 18.26
0 -7 4 234.41 13.74
0 -7 4 209.39 13.70
0 -7 5 94.95 5.32
0 -7 5 78.35 8.04
0 -7 6 114.01 6.44
0 -7 6 102.85 9.96
0 -7 -7 275.77 15.25
0 -7 7 297.43 19.79
0 -7 7 319.22 14.38
0 -7 -8 5.53 2.80
0 -7 8 4.66 2.13
0 -7 -9 14.05 3.15
0 -7 9 15.02 2.55
0 -7 -10 19.99 2.88
0 -7 10 19.99 2.38
0 -6 0 708.00 30.92
0 -6 -1 552.09 24.97
0 -6 -1 524.49 24.38
0 -6 1 558.38 24.74
0 -6 -2 25.81 4.36
0 -6 2 21.86 3.36
0 -6 2 27.27 3.54
0 -6 2 27.53 3.36
0 -6 3 885.29 37.94
0 -6 3 838.78 36.84
0 -6 3 778.84 37.73
0 -6 4 148.44 9.96
0 -6 4 143.20 10.21
0 -6 5 151.45 11.01
0 -6 -6 92.99 6.67
0 -6 6 96.90 5.68
0 -6 6 98.24 9.35
0 -6 -7 58.65 5.57
0 -6 7 74.12 8.46
0 -6 -8 7.29 3.01
0 -6 8 9.90 2.29
0 -6 -9 7.55 2.79
0 -6 9 4.18 1.94
0 -6 -10 8.38 2.39
0 -6 10 8.21 1.90
0 -5 0 -0.36 2.27
0 -5 1 2516.15 105.22
0 -5 1 2549.28 104.88
0 -5 -1 2527.39 105.21
0 -5 1 2563.20 105.07
0 -5 -1 2493.88 104.72
0 -5 2 208.69 11.16
0 -5 2 204.01 10.65
0 -5 2 216.87 11.23
0 -5 -2 203.96 11.52
0 -5 3 1022.69 43.93
0 -5 3 1013.23 44.76
0 -5 3 1011.20 45.08
0 -5 4 213.16 12.25
0 -5 4 196.32 12.42
0 -5 5 132.02 9.87
0 -5 6 194.77 13.20
0 -5 -6 162.01 9.30
0 -5 -6 177.80 9.76
0 -5 7 22.58 5.07
0 -5 -7 14.85 3.38
0 -5 -7 16.50 4.10
0 -5 -8 0.71 2.67
0 -5 9 27.02 3.04
0 -5 -9 24.16 3.73
0 -5 -10 81.89 5.73
0 -5 -11 7.02 1.74
0 -4 0 1887.91 78.23
0 -4 -1 5061.13 208.86
0 -4 -1 5170.31 208.04
0 -4 1 5073.24 208.74
0 -4 1 4958.52 208.51
0 -4 1 5117.43 208.91
0 -4 2 59.83 4.72
0 -4 -2 59.26 5.73
0 -4 2 63.96 4.75
0 -4 3 148.95 8.86
0 -4 3 151.99 9.11
0 -4 4 91.56 7.08
0 -4 4 101.80 7.63
0 -4 5 189.82 12.15
0 -4 -6 184.00 10.11
0 -4 -6 178.36 9.73
0 -4 6 185.99 12.95
0 -4 -7 54.64 5.50
0 -4 7 55.99 8.04
0 -4 -7 52.74 5.34
0 -4 7 57.47 7.64
0 -4 -8 18.66 4.73
0 -4 -8 31.83 4.39
0 -4 9 4.23 1.94
0 -4 -9 7.34 2.81
0 -4 -10 6.08 2.62
0 -4 10 9.14 2.20
0 -4 -11 14.55 2.17
0 -4 11 21.26 2.09
0 -3 0 -0.91 1.61
0 -3 -1 750.87 31.75
0 -3 -1 778.51 32.47
0 -3 1 756.53 32.32
0 -3 1 753.81 32.07
0 -3 1 766.79 32.39
0 -3 2 1482.86 60.52
0 -3 -2 1360.50 59.80
0 -3 2 1508.59 60.74
0 -3 3 476.54 21.60
0 -3 3 500.68 21.99
0 -3 4 248.39 13.28
0 -3 -4 228.71 14.05
0 -3 5 475.09 23.35
0 -3 -5 436.15 24.57
0 -3 -6 23.77 3.51
0 -3 -6 23.17 3.84
0 -3 7 204.57 16.18
0 -3 -7 217.45 11.88
0 -3 -7 212.64 11.55
0 -3 7 217.12 15.42
0 -3 -8 34.56 4.56
0 -3 -8 31.79 5.06
0 -3 -9 10.75 3.25
0 -3 -10 3.15 2.32
0 -3 -11 17.75 2.50
0 -3 -11 20.79 2.44
0 -2 0 20.12 1.58
0 -2 1 1306.46 53.64
0 -2 -1 1308.09 53.69
0 -2 -1 1267.26 53.23
0 -2 2 340.03 15.57
0 -2 2 368.38 15.89
0 -2 -2 352.81 16.33
0 -2 -2 311.82 15.33
0 -2 -3 1880.66 84.04
0 -2 3 2088.62 83.87
0 -2 -4 108.37 8.48
0 -2 5 79.14 6.90
0 -2 -5 82.75 8.38
0 -2 -6 150.07 8.42
0 -2 -6 127.86 12.25
0 -2 -6 128.47 7.95
0 -2 6 160.40 11.20
0 -2 7 122.31 11.87
0 -2 7 123.40 10.93
0 -2 -7 109.70 7.84
0 -2 -7 115.58 7.75
0 -2 -8 550.51 24.70
0 -2 -8 508.57 24.92
0 -2 -9 32.25 4.81
0 -2 -9 22.20 4.02
0 -2 -10 12.84 3.18
0 -2 -11 1.34 1.74
0 -2 -11 3.04 1.71
0 -2 11 1.86 1.53
0 -1 0 0.70 0.42
0 -1 -1 499.43 22.72
0 -1 1 569.85 22.74
0 -1 -2 2316.10 101.21
0 -1 2 2345.46 101.02
0 -1 2 2562.57 100.37
0 -1 -3 1284.89 55.32
0 -1 -4 1519.78 66.33
0 -1 -5 332.11 19.24
0 -1 -6 59.72 4.94
0 -1 -6 63.24 5.18
0 -1 6 66.13 6.95
0 -1 -6 54.13 8.20
0 -1 7 175.93 13.31
0 -1 -7 176.64 9.97
0 -1 -7 160.90 9.75
0 -1 7 174.13 14.47
0 -1 -7 157.67 15.02
0 -1 -8 101.35 7.47
0 -1 8 95.70 11.29
0 -1 -8 107.04 7.71
0 -1 -9 119.14 8.39
0 -1 -9 129.81 8.55
0 -1 -10 55.61 4.90
0 -1 -11 8.45 2.06
0 -1 11 4.14 1.63
0 0 -1 71.23 3.71
0 0 -2 487.62 21.59
0 0 3 232.63 11.34
0 0 -3 216.75 11.87
0 0 4 557.75 25.78
0 0 -4 556.21 26.83
0 0 -5 1343.69 60.68
0 0 -6 187.43 10.08
0 0 -6 207.49 15.10
0 0 -6 194.61 10.29
0 0 -7 42.92 4.60
0 0 7 33.92 6.39
0 0 -7 39.23 8.27
0 0 7 40.96 7.05
0 0 -7 38.72 5.13
0 0 -8 72.78 6.23
0 0 8 58.64 8.88
0 0 -8 87.23 6.91
0 0 8 46.80 8.24
0 0 -9 149.95 9.79
0 0 -9 174.63 10.19
0 0 -10 16.70 3.62
0 0 11 23.57 2.52
0 1 0 0.19 0.25
0 1 1 558.55 23.40
0 1 -1 556.44 23.22
0 1 1 533.87 23.25
0 1 2 2257.01 93.53
0 1 -2 2236.80 93.49
0 1 -2 2299.25 93.37
0 1 2 2220.29 93.27
0 1 -3 1149.18 50.52
0 1 3 1193.82 50.11
0 1 -4 1494.72 65.10
0 1 4 1497.54 64.18
0 1 -5 372.63 20.06
0 1 5 332.34 18.46
0 1 -6 47.48 4.24
0 1 -6 49.37 7.42
0 1 -7 190.51 10.60
0 1 -7 198.62 16.61
0 1 7 175.13 14.82
0 1 -7 188.86 10.60
0 1 -8 112.28 7.56
0 1 8 79.50 9.71
0 1 8 68.33 9.91
0 1 -8 79.71 11.96
0 1 -8 105.51 7.95
0 1 -9 119.10 8.29
0 1 -9 137.66 8.72
0 1 -10 59.46 5.01
0 1 11 5.14 1.70
0 2 0 19.22 1.40
0 2 -1 1303.56 53.22
0 2 -1 1290.18 53.49
0 2 -1 1266.10 53.27
0 2 2 399.18 17.95
0 2 2 398.73 17.86
0 2 -2 372.30 17.53
0 2 3 2333.85 93.45
0 2 -3 2077.28 93.11
0 2 3 2263.50 93.05
0 2 4 91.50 7.13
0 2 -4 88.72 7.19
0 2 4 91.76 7.05
0 2 -5 64.35 7.12
0 2 5 68.90 6.79
0 2 -6 151.84 12.80
0 2 -6 145.87 8.28
0 2 7 104.51 10.93
0 2 -7 113.87 7.37
0 2 -7 102.46 7.49
0 2 -7 127.97 12.96
0 2 -8 520.69 24.77
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-10 -3 1 92.90 5.90
-10 -3 1 102.53 5.81
-10 -3 0 84.89 5.31
-10 -3 0 83.39 5.29
-10 -3 0 77.29 5.12
-10 -3 -1 47.95 3.80
-10 -3 -1 36.91 3.44
-10 -3 -1 40.41 3.57
-10 -3 -2 37.62 3.44
-10 -3 -3 21.33 2.68
-10 -3 -3 22.85 2.89
-10 -3 -4 72.42 4.67
-10 -3 -4 81.82 4.59
-10 -2 4 64.39 4.10
-10 -2 3 81.04 4.85
-10 -2 3 76.63 4.82
-10 -2 2 2.97 1.95
-10 -2 2 4.48 2.10
-10 -2 1 65.96 4.81
-10 -2 1 78.77 5.05
-10 -2 0 49.59 4.06
-10 -2 0 45.48 3.95
-10 -2 0 48.53 3.86
-10 -2 -1 0.54 2.43
-10 -2 -1 -3.03 2.02
-10 -2 -2 98.88 6.29
-10 -2 -2 105.13 5.99
-10 -2 -3 4.53 2.22
-10 -2 -3 4.32 2.73
-10 -2 -3 4.92 2.41
-10 -2 -4 3.13 1.98
-10 -2 -4 1.45 2.05
-10 -2 -4 2.22 2.49
-10 -1 4 33.16 2.89
-10 -1 3 68.96 4.41
-10 -1 3 66.81 4.45
-10 -1 2 24.10 2.87
-10 -1 2 28.24 2.97
-10 -1 1 18.47 2.72
-10 -1 1 16.07 3.01
-10 -1 0 6.54 2.62
-10 -1 0 9.05 2.43
-10 -1 0 5.28 2.20
-10 -1 -1 57.64 4.42
-10 -1 -2 43.57 4.09
-10 -1 -2 45.35 3.77
-10 -1 -3 11.90 2.69
-10 -1 -3 12.95 3.06
-10 -1 -3 11.93 2.50
-10 -1 -4 2.73 2.12
-10 -1 -4 3.84 2.57
-10 -1 -4 4.85 2.02
-10 0 4 4.01 1.85
-10 0 3 19.44 2.70
-10 0 2 152.36 8.03
-10 0 1 5.29 2.16
-10 0 1 1.34 2.50
-10 0 0 16.77 2.92
-10 0 -1 21.43 3.10
-10 0 -2 14.88 3.02
-10 0 -2 14.92 2.74
-10 0 -3 207.73 10.51
-10 0 -3 210.40 10.42
-10 0 -3 205.46 10.05
-10 0 -4 1.85 2.50
-10 0 -4 9.67 2.19
-10 0 -4 3.29 2.78
-10 1 4 32.89 2.99
-10 1 3 81.76 5.08
-10 1 2 24.28 3.08
-10 1 2 28.59 2.97
-10 1 1 16.17 2.94
-10 1 0 4.05 2.52
-10 1 0 7.06 2.56
-10 1 -1 53.21 4.19
-10 1 -1 53.49 4.17
-10 1 -2 33.78 3.44
-10 1 -2 37.99 3.84
-10 1 -3 16.67 2.71
-10 1 -3 13.90 2.76
-10 1 -3 16.05 3.19
-10 1 -4 7.23 2.10
-10 1 -4 5.51 2.30
-10 1 -4 3.27 2.58
-10 2 4 64.65 4.20
-10 2 3 75.84 4.89
-10 2 2 -0.11 2.42
-10 2 1 76.88 5.08
-10 2 0 56.01 4.31
-10 2 0 63.88 4.48
-10 2 -1 0.33 2.37
-10 2 -1 -2.15 2.49
-10 2 -2 92.31 5.74
-10 2 -2 98.41 5.72
-10 2 -2 94.26 6.03
-10 2 -3 11.69 2.48
-10 2 -3 9.93 2.62
-10 2 -3 10.86 2.87
-10 2 -4 7.85 2.11
-10 2 -4 3.35 2.16
-10 2 -4 6.12 2.60
-10 3 4 62.48 4.20
-10 3 3 60.32 4.29
-10 3 2 19.90 2.95
-10 3 1 83.96 5.37
-10 3 0 81.97 5.15
-10 3 0 77.66 5.15
-10 3 -1 42.66 3.74
-10 3 -1 40.71 3.68
-10 3 -2 40.11 3.53
-10 3 -2 36.62 3.44
-10 3 -3 24.92 2.83
-10 3 -3 22.19 2.99
-10 3 -4 82.27 4.58
-10 3 -4 80.31 4.95
-10 4 4 15.35 2.39
-10 4 3 5.18 2.21
-10 4 2 37.96 3.58
-10 4 1 48.20 3.88
-10 4 0 29.27 3.17
-10 4 0 29.49 3.25
-10 4 -1 32.97 3.31
-10 4 -1 33.35 3.23
-10 4 -2 1.53 2.21
-10 4 -2 3.18 2.25
-10 4 -3 7.80 2.28
-10 4 -3 8.56 2.23
-10 4 -4 -0.85 1.99
-10 5 4 54.79 3.76
-10 5 3 10.40 2.30
-10 5 2 27.08 3.43
-10 5 1 26.22 3.56
-10 5 0 19.43 3.45
-10 5 0 23.91 2.91
-10 5 -1 37.36 3.92
-10 5 -1 35.83 3.40
-10 5 -2 85.58 5.64
-10 5 -2 88.67 5.28
-10 5 -3 1.95 1.99
-10 6 4 24.10 2.48
-10 6 3 24.96 2.76
-10 6 2 7.46 2.75
-10 6 1 8.82 2.92
-10 6 0 117.97 6.41
-10 6 0 112.93 6.91
-10 6 -1 4.50 2.31
-10 6 -1 3.47 2.76
-10 6 -2 12.05 2.39
-10 6 -2 12.51 2.92
-10 6 -3 11.46 2.20
-10 6 -3 12.79 2.68
-10 7 2 15.75 2.91
-10 7 1 45.28 4.13
-10 7 0 32.27 3.03
-10 7 0 22.06 3.42
-10 7 -1 54.67 3.87
-10 7 -1 52.78 4.44
-10 7 -2 45.87 3.52
-10 7 -2 49.97 4.03
-10 7 -3 28.46 2.61
-10 7 -3 28.57 3.10
-10 8 1 78.52 5.20
-10 8 0 1.01 1.92
-10 8 0 -2.42 2.83
-10 8 -1 15.82 2.39
-10 8 -1 12.52 2.82
-10 8 -2 21.57 2.42
-10 8 -2 15.14 2.74
-10 9 1 6.41 2.43
-10 9 0 1.59 1.83
-10 9 0 -1.24 2.41
-10 9 -1 27.05 2.65
-10 9 -1 27.05 3.08
-10 9 -2 32.74 2.72
-10 9 -2 31.41 3.10
-10 10 0 25.77 2.87
-11 -1 -1 7.85 1.85
-11 0 -1 17.52 2.22
-11 1 -1 5.51 1.89
0 0 0 0.00 0.00
TITL i1185c_auto in P2(1)
REM P2(1) (#4 in standard setting)
CELL 1.54184 9.128949 19.156516 9.331441 90.0000 90.6112 90.0000
ZERR 2.00 0.000169 0.000392 0.000205 0.0000 0.0018 0.0000
LATT -1
SYMM -x, y+1/2,-z
SFAC C H O S Cl
UNIT 72.00 60.00 16.00 4.00 4.00
REM CrysAlisPro recorded range (K): Min=99.9; max=100.1; aver:100.0
TEMP -173
TREF
HKLF 4
END
_computing_structure_solution 'SHELXT 2018/2 (Sheldrick, 2018)'
;
_shelx_hkl_checksum 13068
_shelx_res_file
;
TITL I1185C_AUTO OLEX2: imported from CIF
i1185c_auto.res
created by SHELXL-2018/3 at 16:42:07 on 01-Dec-2024
CELL 1.54184 9.1289 19.1565 9.3314 90 90.611 90
ZERR 4 0.0002 0.0004 0.0002 0 0.002 0
LATT -1
SYMM -X,0.5+Y,-Z
SFAC C H Cl O S
UNIT 72 60 4 16 4
L.S. 11
PLAN 5
SIZE 0.125 0.171 0.182
TEMP -173
CONF
MORE -1
BOND $H
fmap 2 53
acta
OMIT -1 0 2
OMIT 1 -5 0
OMIT 1 5 0
REM
REM
REM
WGHT 0.096500 0.519900
FVAR 0.56735
C1 1 0.204401 0.702666 0.188993 11.00000 0.02741 0.03157 =
0.03638 0.00072 -0.00205 0.00413
S1 5 0.353860 0.643272 0.173309 11.00000 0.02370 0.03003 =
0.03723 0.00191 -0.00005 0.00137
C2 1 0.059596 0.680038 0.197298 11.00000 0.03183 0.03509 =
0.04053 0.00746 -0.00022 -0.00477
AFIX 43
H2 2 0.037533 0.631771 0.206032 11.00000 0.03438
AFIX 0
C3 1 -0.050953 0.729013 0.192598 11.00000 0.02746 0.05395 =
0.04823 0.00708 0.00088 0.00092
AFIX 43
H3 2 -0.150320 0.714586 0.197767 11.00000 0.04604
AFIX 0
C4 1 -0.016878 0.800104 0.180195 11.00000 0.03536 0.04908 =
0.04796 0.01014 0.00907 0.01370
AFIX 43
H4 2 -0.093435 0.833623 0.174811 11.00000 0.02409
AFIX 0
C5 1 0.127989 0.821778 0.175739 11.00000 0.05010 0.03098 =
0.04687 0.00226 0.00647 0.00798
AFIX 43
H5 2 0.150190 0.870178 0.171440 11.00000 0.11110
AFIX 0
C6 1 0.240445 0.773237 0.177523 11.00000 0.02906 0.03166 =
0.04428 0.00026 0.00355 0.00045
AFIX 43
H6 2 0.339741 0.787635 0.171093 11.00000 0.02849
AFIX 0
C7 1 0.438723 0.641813 0.345694 11.00000 0.02438 0.02361 =
0.04670 0.00007 -0.00873 -0.00002
C8 1 0.361974 0.649289 0.470759 11.00000 0.02760 0.03099 =
0.04361 -0.00097 -0.00386 -0.00098
AFIX 43
H8 2 0.258956 0.656318 0.469024 11.00000 0.03584
AFIX 0
C9 1 0.439122 0.646288 0.599638 11.00000 0.04077 0.02653 =
0.04268 -0.00482 -0.00465 -0.00109
AFIX 43
H9 2 0.389008 0.651335 0.687737 11.00000 0.03145
AFIX 0
C10 1 0.590113 0.635865 0.599543 11.00000 0.04095 0.02930 =
0.05171 0.00200 -0.02026 -0.00489
AFIX 43
H10 2 0.642890 0.634564 0.687798 11.00000 0.04626
AFIX 0
C11 1 0.664195 0.627353 0.471374 11.00000 0.02950 0.02650 =
0.06477 0.00056 -0.01272 0.00239
AFIX 43
H11 2 0.767026 0.619718 0.472529 11.00000 0.07930
AFIX 0
C12 1 0.589718 0.629923 0.343779 11.00000 0.02823 0.02246 =
0.05574 -0.00100 -0.00114 -0.00170
AFIX 43
H12 2 0.639415 0.623770 0.255745 11.00000 0.01722
AFIX 0
C13 1 0.274312 0.558726 0.152479 11.00000 0.02388 0.03252 =
0.04321 -0.00087 -0.00162 0.00474
C14 1 0.269566 0.510603 0.262646 11.00000 0.03043 0.03168 =
0.03814 -0.00167 -0.00477 0.00504
AFIX 43
H14 2 0.301693 0.522652 0.356603 11.00000 0.02120
AFIX 0
C15 1 0.216216 0.443646 0.232287 11.00000 0.03592 0.03720 =
0.04051 0.00312 0.00362 0.00407
AFIX 43
H15 2 0.213488 0.409580 0.306196 11.00000 0.04525
AFIX 0
C16 1 0.167553 0.426560 0.096263 11.00000 0.03266 0.03702 =
0.05095 -0.00763 -0.00394 0.00262
AFIX 43
H16 2 0.131002 0.381074 0.076737 11.00000 0.04138
AFIX 0
C17 1 0.172354 0.476564 -0.012604 11.00000 0.03593 0.04364 =
0.04429 -0.00792 -0.00690 0.00231
AFIX 43
H17 2 0.137137 0.465164 -0.105869 11.00000 0.06385
AFIX 0
C18 1 0.227789 0.542357 0.014138 11.00000 0.03186 0.04062 =
0.03766 0.00210 -0.00090 0.00530
AFIX 43
H18 2 0.234054 0.575859 -0.060609 11.00000 0.05006
AFIX 0
S2 5 0.787118 0.418152 0.376368 11.00000 0.02843 0.02707 =
0.03956 0.00000 -0.00130 -0.00091
C19 1 0.622561 0.395625 0.465030 11.00000 0.02950 0.03150 =
0.03720 0.00235 0.00095 0.00196
C20 1 0.554257 0.331627 0.445561 11.00000 0.04356 0.02663 =
0.06116 -0.00041 0.01132 -0.00160
AFIX 43
H20 2 0.595442 0.297114 0.384986 11.00000 0.04013
AFIX 0
C21 1 0.425071 0.319388 0.516368 11.00000 0.04847 0.03361 =
0.07227 0.00062 0.01520 -0.00565
AFIX 43
H21 2 0.376742 0.275797 0.504834 11.00000 0.04382
AFIX 0
C22 1 0.365136 0.369633 0.603726 11.00000 0.03773 0.05015 =
0.04849 0.01373 0.01250 0.00092
AFIX 43
H22 2 0.276868 0.360253 0.653183 11.00000 0.04505
AFIX 0
C23 1 0.433420 0.433773 0.619499 11.00000 0.04071 0.04213 =
0.04375 -0.00403 -0.00004 0.00826
AFIX 43
H23 2 0.390092 0.468996 0.676836 11.00000 0.02929
AFIX 0
C24 1 0.563951 0.446436 0.552121 11.00000 0.04206 0.02897 =
0.04761 -0.00578 -0.00394 0.00166
AFIX 43
H24 2 0.613222 0.489675 0.565377 11.00000 0.05621
AFIX 0
C25 1 0.728382 0.449906 0.206473 11.00000 0.03002 0.02574 =
0.03975 0.00557 0.00082 0.00405
C26 1 0.604790 0.425168 0.135430 11.00000 0.03183 0.03380 =
0.04703 0.00599 0.00324 -0.00227
AFIX 43
H26 2 0.543828 0.391264 0.179111 11.00000 0.03233
AFIX 0
C27 1 0.571364 0.450401 0.000415 11.00000 0.03159 0.04496 =
0.04745 -0.00066 -0.00559 0.00600
AFIX 43
H27 2 0.488593 0.433205 -0.051068 11.00000 0.04910
AFIX 0
C28 1 0.660959 0.501577 -0.059453 11.00000 0.04151 0.04229 =
0.04193 0.01039 -0.00219 0.01141
AFIX 43
H28 2 0.636577 0.520018 -0.151155 11.00000 0.04517
AFIX 0
C29 1 0.784219 0.525983 0.011660 11.00000 0.03773 0.03140 =
0.05184 0.00836 0.00893 0.00161
AFIX 43
H29 2 0.845196 0.559702 -0.032590 11.00000 0.07058
AFIX 0
C30 1 0.819138 0.501262 0.147894 11.00000 0.03034 0.03012 =
0.04538 -0.00197 0.00345 -0.00260
AFIX 43
H30 2 0.901706 0.518603 0.199483 11.00000 0.01654
AFIX 0
C31 1 0.875629 0.337280 0.338705 11.00000 0.02333 0.03293 =
0.04072 0.00074 0.00126 -0.00167
C32 1 0.853376 0.300747 0.214103 11.00000 0.03607 0.03985 =
0.04831 -0.00244 -0.01101 0.00706
AFIX 43
H32 2 0.786457 0.317396 0.143327 11.00000 0.10340
AFIX 0
C33 1 0.929634 0.239333 0.192800 11.00000 0.04874 0.03934 =
0.04268 -0.00626 -0.00505 0.00446
AFIX 43
H33 2 0.915223 0.213784 0.106540 11.00000 0.06723
AFIX 0
C34 1 1.026247 0.214820 0.295307 11.00000 0.02931 0.03126 =
0.05536 0.00419 0.00031 0.00421
AFIX 43
H34 2 1.078994 0.172767 0.280070 11.00000 0.01412
AFIX 0
C35 1 1.045324 0.252153 0.420288 11.00000 0.05004 0.04185 =
0.05592 0.00194 -0.01714 0.01350
AFIX 43
H35 2 1.110788 0.235042 0.491891 11.00000 0.13436
AFIX 0
C36 1 0.971662 0.313646 0.443633 11.00000 0.05186 0.03749 =
0.04197 -0.00567 -0.01079 0.00718
AFIX 43
H36 2 0.986355 0.339286 0.529737 11.00000 0.08306
AFIX 0
CL2 3 0.403985 0.245267 0.052784 11.00000 0.03083 0.03160 =
0.04432 0.00011 0.00104 -0.00095
O5 4 0.328408 0.285072 0.157540 11.00000 0.04950 0.04765 =
0.07412 -0.01133 0.01454 0.00362
O6 4 0.555252 0.237810 0.095691 11.00000 0.03302 0.05505 =
0.04977 -0.00199 -0.00756 0.00389
O7 4 0.338145 0.177952 0.040154 11.00000 0.05310 0.03463 =
0.06872 -0.00040 -0.00315 -0.01013
O8 4 0.397583 0.278976 -0.083126 11.00000 0.03487 0.07118 =
0.06022 0.02317 -0.00805 -0.00768
CL1 3 0.026286 0.529140 0.606858 11.00000 0.02684 0.03069 =
0.03901 -0.00064 -0.00482 0.00241
O1 4 -0.108978 0.536008 0.679606 11.00000 0.03640 0.05682 =
0.05037 0.00552 0.00465 -0.00136
O2 4 0.012557 0.559429 0.467105 11.00000 0.03714 0.05461 =
0.04018 -0.00041 -0.00100 0.00021
O3 4 0.139890 0.564963 0.684661 11.00000 0.04065 0.04038 =
0.05662 -0.00182 -0.01337 -0.00519
O4 4 0.065936 0.457501 0.594836 11.00000 0.05751 0.03258 =
0.09009 -0.01083 -0.02172 0.01217
HKLF 4
REM I1185C_AUTO OLEX2: imported from CIF
REM wR2 = 0.1377, GooF = S = 1.069, Restrained GooF = 1.068 for all data
REM R1 = 0.0487 for 5589 Fo > 4sig(Fo) and 0.0506 for all 5850 data
REM 463 parameters refined using 1 restraints
END
WGHT 0.0966 0.5175
REM Highest difference peak 0.590, deepest hole -0.291, 1-sigma level 0.070
Q1 1 0.6272 0.3421 0.2511 11.00000 0.05 0.59
Q2 1 0.3306 0.2442 0.1419 11.00000 0.05 0.41
Q3 1 -0.0234 0.5251 0.5057 11.00000 0.05 0.38
Q4 1 0.3382 0.2473 -0.0350 11.00000 0.05 0.32
Q5 1 0.4595 0.2543 -0.0339 11.00000 0.05 0.31
;
_shelx_res_checksum 43332
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -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
C C1 0.2044(6) 0.7027(3) 0.1890(6) 0.0318(11) Uani d 1 . .
S S1 0.35386(13) 0.64327(7) 0.17331(14) 0.0303(3) Uani d 1 . .
C C2 0.0596(6) 0.6800(3) 0.1973(6) 0.0358(12) Uani d 1 . .
H H2 0.037533 0.631771 0.206032 0.034(17) Uiso calc 1 . .
C C3 -0.0510(7) 0.7290(4) 0.1926(7) 0.0432(15) Uani d 1 . .
H H3 -0.150320 0.714586 0.197767 0.05(2) Uiso calc 1 . .
C C4 -0.0169(7) 0.8001(4) 0.1802(7) 0.0441(15) Uani d 1 . .
H H4 -0.093435 0.833623 0.174811 0.024(14) Uiso calc 1 . .
C C5 0.1280(7) 0.8218(3) 0.1757(7) 0.0426(14) Uani d 1 . .
H H5 0.150190 0.870178 0.171440 0.11(4) Uiso calc 1 . .
C C6 0.2404(6) 0.7732(3) 0.1775(6) 0.0350(12) Uani d 1 . .
H H6 0.339741 0.787635 0.171093 0.028(15) Uiso calc 1 . .
C C7 0.4387(5) 0.6418(3) 0.3457(6) 0.0316(11) Uani d 1 . .
C C8 0.3620(6) 0.6493(3) 0.4708(6) 0.0341(11) Uani d 1 . .
H H8 0.258956 0.656318 0.469024 0.036(17) Uiso calc 1 . .
C C9 0.4391(7) 0.6463(3) 0.5996(7) 0.0367(12) Uani d 1 . .
H H9 0.389008 0.651335 0.687737 0.031(16) Uiso calc 1 . .
C C10 0.5901(7) 0.6359(3) 0.5995(7) 0.0408(14) Uani d 1 . .
H H10 0.642890 0.634564 0.687798 0.046(19) Uiso calc 1 . .
C C11 0.6642(6) 0.6274(3) 0.4714(7) 0.0404(14) Uani d 1 . .
H H11 0.767026 0.619718 0.472529 0.08(3) Uiso calc 1 . .
C C12 0.5897(6) 0.6299(3) 0.3438(7) 0.0355(12) Uani d 1 . .
H H12 0.639415 0.623770 0.255745 0.017(13) Uiso calc 1 . .
C C13 0.2743(6) 0.5587(3) 0.1525(6) 0.0332(11) Uani d 1 . .
C C14 0.2696(6) 0.5106(3) 0.2626(6) 0.0335(12) Uani d 1 . .
H H14 0.301693 0.522652 0.356603 0.021(13) Uiso calc 1 . .
C C15 0.2162(6) 0.4436(3) 0.2323(7) 0.0379(12) Uani d 1 . .
H H15 0.213488 0.409580 0.306196 0.045(19) Uiso calc 1 . .
C C16 0.1676(6) 0.4266(3) 0.0963(7) 0.0402(13) Uani d 1 . .
H H16 0.131002 0.381074 0.076737 0.041(19) Uiso calc 1 . .
C C17 0.1724(7) 0.4766(3) -0.0126(7) 0.0413(13) Uani d 1 . .
H H17 0.137137 0.465164 -0.105869 0.06(2) Uiso calc 1 . .
C C18 0.2278(6) 0.5424(3) 0.0141(6) 0.0367(12) Uani d 1 . .
H H18 0.234054 0.575859 -0.060609 0.05(2) Uiso calc 1 . .
S S2 0.78712(14) 0.41815(7) 0.37637(15) 0.0317(3) Uani d 1 . .
C C19 0.6226(6) 0.3956(3) 0.4650(6) 0.0327(11) Uani d 1 . .
C C20 0.5543(7) 0.3316(3) 0.4456(8) 0.0437(14) Uani d 1 . .
H H20 0.595442 0.297114 0.384986 0.040(18) Uiso calc 1 . .
C C21 0.4251(8) 0.3194(4) 0.5164(9) 0.0513(17) Uani d 1 . .
H H21 0.376742 0.275797 0.504834 0.044(19) Uiso calc 1 . .
C C22 0.3651(7) 0.3696(4) 0.6037(7) 0.0454(15) Uani d 1 . .
H H22 0.276868 0.360253 0.653183 0.045(19) Uiso calc 1 . .
C C23 0.4334(7) 0.4338(3) 0.6195(7) 0.0422(14) Uani d 1 . .
H H23 0.390092 0.468996 0.676836 0.029(15) Uiso calc 1 . .
C C24 0.5640(7) 0.4464(3) 0.5521(7) 0.0396(13) Uani d 1 . .
H H24 0.613222 0.489675 0.565377 0.06(2) Uiso calc 1 . .
C C25 0.7284(6) 0.4499(3) 0.2065(6) 0.0318(11) Uani d 1 . .
C C26 0.6048(6) 0.4252(3) 0.1354(7) 0.0375(12) Uani d 1 . .
H H26 0.543828 0.391264 0.179111 0.032(16) Uiso calc 1 . .
C C27 0.5714(7) 0.4504(3) 0.0004(7) 0.0414(13) Uani d 1 . .
H H27 0.488593 0.433205 -0.051068 0.05(2) Uiso calc 1 . .
C C28 0.6610(7) 0.5016(3) -0.0595(7) 0.0419(14) Uani d 1 . .
H H28 0.636577 0.520018 -0.151155 0.045(19) Uiso calc 1 . .
C C29 0.7842(6) 0.5260(3) 0.0117(7) 0.0403(13) Uani d 1 . .
H H29 0.845196 0.559702 -0.032590 0.07(3) Uiso calc 1 . .
C C30 0.8191(6) 0.5013(3) 0.1479(6) 0.0353(12) Uani d 1 . .
H H30 0.901706 0.518603 0.199483 0.017(13) Uiso calc 1 . .
C C31 0.8756(6) 0.3373(3) 0.3387(6) 0.0323(11) Uani d 1 . .
C C32 0.8534(7) 0.3007(3) 0.2141(7) 0.0415(13) Uani d 1 . .
H H32 0.786457 0.317396 0.143327 0.10(4) Uiso calc 1 . .
C C33 0.9296(7) 0.2393(4) 0.1928(7) 0.0436(14) Uani d 1 . .
H H33 0.915223 0.213784 0.106540 0.07(3) Uiso calc 1 . .
C C34 1.0262(6) 0.2148(3) 0.2953(7) 0.0386(13) Uani d 1 . .
H H34 1.078994 0.172767 0.280070 0.014(12) Uiso calc 1 . .
C C35 1.0453(8) 0.2522(4) 0.4203(8) 0.0494(16) Uani d 1 . .
H H35 1.110788 0.235042 0.491891 0.13(5) Uiso calc 1 . .
C C36 0.9717(7) 0.3136(3) 0.4436(7) 0.0439(14) Uani d 1 . .
H H36 0.986355 0.339286 0.529737 0.08(3) Uiso calc 1 . .
Cl Cl2 0.40399(14) 0.24527(7) 0.05278(15) 0.0356(3) Uani d 1 . .
O O5 0.3284(5) 0.2851(3) 0.1575(6) 0.0570(13) Uani d 1 . .
O O6 0.5553(5) 0.2378(3) 0.0957(5) 0.0460(10) Uani d 1 . .
O O7 0.3381(6) 0.1780(3) 0.0402(6) 0.0522(12) Uani d 1 . .
O O8 0.3976(5) 0.2790(3) -0.0831(6) 0.0555(13) Uani d 1 . .
Cl Cl1 0.02629(13) 0.52914(6) 0.60686(14) 0.0322(3) Uani d 1 . .
O O1 -0.1090(5) 0.5360(3) 0.6796(5) 0.0478(11) Uani d 1 . .
O O2 0.0126(5) 0.5594(3) 0.4671(5) 0.0440(10) Uani d 1 . .
O O3 0.1399(5) 0.5650(2) 0.6847(5) 0.0460(11) Uani d 1 . .
O O4 0.0659(6) 0.4575(3) 0.5948(7) 0.0602(14) Uani d 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.027(3) 0.032(3) 0.036(3) 0.004(2) -0.002(2) 0.001(2)
S1 0.0237(5) 0.0300(6) 0.0372(6) 0.0014(5) 0.0000(5) 0.0019(5)
C2 0.032(3) 0.035(3) 0.041(3) -0.005(2) 0.000(2) 0.007(2)
C3 0.027(3) 0.054(4) 0.048(3) 0.001(3) 0.001(2) 0.007(3)
C4 0.035(3) 0.049(4) 0.048(3) 0.014(3) 0.009(3) 0.010(3)
C5 0.050(4) 0.031(3) 0.047(3) 0.008(3) 0.006(3) 0.002(2)
C6 0.029(3) 0.032(3) 0.044(3) 0.000(2) 0.004(2) 0.000(2)
C7 0.024(2) 0.024(2) 0.047(3) 0.000(2) -0.009(2) 0.000(2)
C8 0.028(3) 0.031(3) 0.044(3) -0.001(2) -0.004(2) -0.001(2)
C9 0.041(3) 0.027(3) 0.043(3) -0.001(2) -0.005(2) -0.005(2)
C10 0.041(3) 0.029(3) 0.052(4) -0.005(2) -0.020(3) 0.002(2)
C11 0.029(3) 0.027(3) 0.065(4) 0.002(2) -0.013(3) 0.001(3)
C12 0.028(3) 0.022(3) 0.056(3) -0.002(2) -0.001(2) -0.001(2)
C13 0.024(2) 0.033(3) 0.043(3) 0.005(2) -0.002(2) -0.001(2)
C14 0.030(3) 0.032(3) 0.038(3) 0.005(2) -0.005(2) -0.002(2)
C15 0.036(3) 0.037(3) 0.041(3) 0.004(2) 0.004(2) 0.003(2)
C16 0.033(3) 0.037(3) 0.051(4) 0.003(2) -0.004(2) -0.008(3)
C17 0.036(3) 0.044(3) 0.044(3) 0.002(3) -0.007(2) -0.008(3)
C18 0.032(3) 0.041(3) 0.038(3) 0.005(2) -0.001(2) 0.002(2)
S2 0.0284(6) 0.0271(6) 0.0396(7) -0.0009(5) -0.0013(5) 0.0000(5)
C19 0.029(3) 0.032(3) 0.037(3) 0.002(2) 0.001(2) 0.002(2)
C20 0.044(3) 0.027(3) 0.061(4) -0.002(2) 0.011(3) 0.000(3)
C21 0.048(4) 0.034(3) 0.072(5) -0.006(3) 0.015(3) 0.001(3)
C22 0.038(3) 0.050(4) 0.048(4) 0.001(3) 0.012(3) 0.014(3)
C23 0.041(3) 0.042(3) 0.044(3) 0.008(3) 0.000(3) -0.004(3)
C24 0.042(3) 0.029(3) 0.048(3) 0.002(2) -0.004(3) -0.006(2)
C25 0.030(3) 0.026(3) 0.040(3) 0.004(2) 0.001(2) 0.006(2)
C26 0.032(3) 0.034(3) 0.047(3) -0.002(2) 0.003(2) 0.006(2)
C27 0.032(3) 0.045(3) 0.047(3) 0.006(2) -0.006(2) -0.001(3)
C28 0.042(3) 0.042(3) 0.042(3) 0.011(3) -0.002(2) 0.010(3)
C29 0.038(3) 0.031(3) 0.052(3) 0.002(2) 0.009(3) 0.008(3)
C30 0.030(3) 0.030(3) 0.045(3) -0.003(2) 0.003(2) -0.002(2)
C31 0.023(2) 0.033(3) 0.041(3) -0.002(2) 0.001(2) 0.001(2)
C32 0.036(3) 0.040(3) 0.048(3) 0.007(2) -0.011(3) -0.002(3)
C33 0.049(3) 0.039(3) 0.043(3) 0.004(3) -0.005(3) -0.006(3)
C34 0.029(3) 0.031(3) 0.055(4) 0.004(2) 0.000(2) 0.004(3)
C35 0.050(4) 0.042(4) 0.056(4) 0.014(3) -0.017(3) 0.002(3)
C36 0.052(4) 0.037(3) 0.042(3) 0.007(3) -0.011(3) -0.006(3)
Cl2 0.0308(6) 0.0316(6) 0.0443(7) -0.0009(5) 0.0010(5) 0.0001(5)
O5 0.049(3) 0.048(3) 0.074(4) 0.004(2) 0.015(2) -0.011(2)
O6 0.033(2) 0.055(3) 0.050(3) 0.0039(19) -0.0076(18) -0.002(2)
O7 0.053(3) 0.035(2) 0.069(3) -0.010(2) -0.003(2) 0.000(2)
O8 0.035(2) 0.071(3) 0.060(3) -0.008(2) -0.008(2) 0.023(3)
Cl1 0.0268(6) 0.0307(6) 0.0390(6) 0.0024(5) -0.0048(5) -0.0006(5)
O1 0.036(2) 0.057(3) 0.050(2) -0.001(2) 0.0046(18) 0.006(2)
O2 0.037(2) 0.055(3) 0.040(2) 0.0002(19) -0.0010(17) -0.0004(19)
O3 0.041(2) 0.040(2) 0.057(3) -0.0052(18) -0.013(2) -0.002(2)
O4 0.058(3) 0.033(2) 0.090(4) 0.012(2) -0.022(3) -0.011(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
C2 C1 S1 . . 122.2(4) ?
C2 C1 C6 . . 122.0(5) ?
C6 C1 S1 . . 115.5(4) ?
C1 S1 C13 . . 106.1(3) ?
C7 S1 C1 . . 105.2(3) ?
C7 S1 C13 . . 104.9(3) ?
C1 C2 H2 . . 120.6 ?
C3 C2 C1 . . 118.8(6) ?
C3 C2 H2 . . 120.6 ?
C2 C3 H3 . . 120.0 ?
C2 C3 C4 . . 120.1(6) ?
C4 C3 H3 . . 120.0 ?
C3 C4 H4 . . 119.8 ?
C5 C4 C3 . . 120.4(6) ?
C5 C4 H4 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C6 C5 C4 . . 120.4(6) ?
C6 C5 H5 . . 119.8 ?
C1 C6 H6 . . 120.8 ?
C5 C6 C1 . . 118.4(5) ?
C5 C6 H6 . . 120.8 ?
C8 C7 S1 . . 123.0(4) ?
C8 C7 C12 . . 122.6(5) ?
C12 C7 S1 . . 114.3(5) ?
C7 C8 H8 . . 120.9 ?
C7 C8 C9 . . 118.2(5) ?
C9 C8 H8 . . 120.9 ?
C8 C9 H9 . . 120.1 ?
C8 C9 C10 . . 119.9(6) ?
C10 C9 H9 . . 120.1 ?
C9 C10 H10 . . 119.7 ?
C11 C10 C9 . . 120.5(5) ?
C11 C10 H10 . . 119.7 ?
C10 C11 H11 . . 119.9 ?
C12 C11 C10 . . 120.2(5) ?
C12 C11 H11 . . 119.9 ?
C7 C12 H12 . . 120.8 ?
C11 C12 C7 . . 118.5(6) ?
C11 C12 H12 . . 120.8 ?
C14 C13 S1 . . 122.7(4) ?
C14 C13 C18 . . 121.9(6) ?
C18 C13 S1 . . 115.2(5) ?
C13 C14 H14 . . 120.8 ?
C13 C14 C15 . . 118.3(5) ?
C15 C14 H14 . . 120.8 ?
C14 C15 H15 . . 119.6 ?
C16 C15 C14 . . 120.8(6) ?
C16 C15 H15 . . 119.6 ?
C15 C16 H16 . . 120.2 ?
C15 C16 C17 . . 119.6(6) ?
C17 C16 H16 . . 120.2 ?
C16 C17 H17 . . 119.7 ?
C18 C17 C16 . . 120.6(6) ?
C18 C17 H17 . . 119.7 ?
C13 C18 H18 . . 120.6 ?
C17 C18 C13 . . 118.8(6) ?
C17 C18 H18 . . 120.6 ?
C19 S2 C31 . . 105.5(3) ?
C25 S2 C19 . . 104.5(3) ?
C25 S2 C31 . . 104.8(3) ?
C20 C19 S2 . . 122.4(5) ?
C24 C19 S2 . . 116.0(5) ?
C24 C19 C20 . . 121.6(6) ?
C19 C20 H20 . . 120.9 ?
C21 C20 C19 . . 118.3(6) ?
C21 C20 H20 . . 120.9 ?
C20 C21 H21 . . 119.6 ?
C20 C21 C22 . . 120.8(6) ?
C22 C21 H21 . . 119.6 ?
C21 C22 H22 . . 120.0 ?
C21 C22 C23 . . 120.1(6) ?
C23 C22 H22 . . 120.0 ?
C22 C23 H23 . . 120.0 ?
C24 C23 C22 . . 120.0(6) ?
C24 C23 H23 . . 120.0 ?
C19 C24 H24 . . 120.4 ?
C23 C24 C19 . . 119.2(6) ?
C23 C24 H24 . . 120.4 ?
C26 C25 S2 . . 123.1(4) ?
C26 C25 C30 . . 122.4(5) ?
C30 C25 S2 . . 114.5(4) ?
C25 C26 H26 . . 120.4 ?
C27 C26 C25 . . 119.2(5) ?
C27 C26 H26 . . 120.4 ?
C26 C27 H27 . . 120.5 ?
C26 C27 C28 . . 119.1(6) ?
C28 C27 H27 . . 120.5 ?
C27 C28 H28 . . 119.2 ?
C29 C28 C27 . . 121.5(6) ?
C29 C28 H28 . . 119.2 ?
C28 C29 H29 . . 120.0 ?
C28 C29 C30 . . 120.1(5) ?
C30 C29 H29 . . 120.0 ?
C25 C30 H30 . . 121.1 ?
C29 C30 C25 . . 117.7(5) ?
C29 C30 H30 . . 121.1 ?
C32 C31 S2 . . 123.2(5) ?
C32 C31 C36 . . 121.4(6) ?
C36 C31 S2 . . 115.4(5) ?
C31 C32 H32 . . 120.5 ?
C31 C32 C33 . . 119.1(6) ?
C33 C32 H32 . . 120.5 ?
C32 C33 H33 . . 119.7 ?
C34 C33 C32 . . 120.7(6) ?
C34 C33 H33 . . 119.7 ?
C33 C34 H34 . . 120.5 ?
C33 C34 C35 . . 119.0(6) ?
C35 C34 H34 . . 120.5 ?
C34 C35 H35 . . 119.3 ?
C36 C35 C34 . . 121.4(6) ?
C36 C35 H35 . . 119.3 ?
C31 C36 H36 . . 120.8 ?
C35 C36 C31 . . 118.4(6) ?
C35 C36 H36 . . 120.8 ?
O5 Cl2 O6 . . 109.4(3) ?
O5 Cl2 O7 . . 109.5(3) ?
O5 Cl2 O8 . . 110.7(4) ?
O7 Cl2 O6 . . 109.6(3) ?
O8 Cl2 O6 . . 108.8(3) ?
O8 Cl2 O7 . . 108.8(3) ?
O1 Cl1 O2 . . 109.2(3) ?
O1 Cl1 O3 . . 109.9(3) ?
O1 Cl1 O4 . . 110.5(3) ?
O2 Cl1 O3 . . 108.8(3) ?
O4 Cl1 O2 . . 109.8(3) ?
O4 Cl1 O3 . . 108.5(3) ?
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
C1 S1 . 1.784(6) ?
C1 C2 . 1.394(8) ?
C1 C6 . 1.396(8) ?
S1 C7 . 1.778(6) ?
S1 C13 . 1.785(6) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.378(9) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.402(10) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.387(9) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.385(8) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.375(8) ?
C7 C12 . 1.397(8) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.388(8) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.393(9) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.390(10) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.366(9) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.382(8) ?
C13 C18 . 1.390(8) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.400(9) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.380(9) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.397(10) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.380(9) ?
C18 H18 . 0.9500 ?
S2 C19 . 1.776(6) ?
S2 C25 . 1.776(6) ?
S2 C31 . 1.784(6) ?
C19 C20 . 1.387(8) ?
C19 C24 . 1.380(8) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.378(9) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.378(10) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.385(10) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.375(9) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.386(8) ?
C25 C30 . 1.401(8) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.381(9) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.397(10) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.382(9) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.390(9) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.370(9) ?
C31 C36 . 1.383(9) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.382(9) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.377(9) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.378(10) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.375(9) ?
C36 H36 . 0.9500 ?
Cl2 O5 . 1.424(5) ?
Cl2 O6 . 1.441(4) ?
Cl2 O7 . 1.427(5) ?
Cl2 O8 . 1.424(5) ?
Cl1 O1 . 1.422(5) ?
Cl1 O2 . 1.432(5) ?
Cl1 O3 . 1.434(4) ?
Cl1 O4 . 1.424(5) ?
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
C1 S1 C7 C8 . . . . 33.3(5) ?
C1 S1 C7 C12 . . . . -148.8(4) ?
C1 S1 C13 C14 . . . . -103.2(5) ?
C1 S1 C13 C18 . . . . 81.8(5) ?
C1 C2 C3 C4 . . . . -0.2(10) ?
S1 C1 C2 C3 . . . . -172.6(5) ?
S1 C1 C6 C5 . . . . 174.3(5) ?
S1 C7 C8 C9 . . . . 179.1(4) ?
S1 C7 C12 C11 . . . . -179.5(4) ?
S1 C13 C14 C15 . . . . -174.6(4) ?
S1 C13 C18 C17 . . . . 176.5(4) ?
C2 C1 S1 C7 . . . . -104.9(5) ?
C2 C1 S1 C13 . . . . 6.0(6) ?
C2 C1 C6 C5 . . . . 0.6(9) ?
C2 C3 C4 C5 . . . . -1.4(10) ?
C3 C4 C5 C6 . . . . 2.7(10) ?
C4 C5 C6 C1 . . . . -2.2(10) ?
C6 C1 S1 C7 . . . . 81.5(5) ?
C6 C1 S1 C13 . . . . -167.7(5) ?
C6 C1 C2 C3 . . . . 0.6(9) ?
C7 S1 C13 C14 . . . . 7.8(5) ?
C7 S1 C13 C18 . . . . -167.2(4) ?
C7 C8 C9 C10 . . . . -0.1(8) ?
C8 C7 C12 C11 . . . . -1.6(8) ?
C8 C9 C10 C11 . . . . -1.0(9) ?
C9 C10 C11 C12 . . . . 0.7(9) ?
C10 C11 C12 C7 . . . . 0.5(9) ?
C12 C7 C8 C9 . . . . 1.4(8) ?
C13 S1 C7 C8 . . . . -78.3(5) ?
C13 S1 C7 C12 . . . . 99.5(4) ?
C13 C14 C15 C16 . . . . -1.0(8) ?
C14 C13 C18 C17 . . . . 1.5(8) ?
C14 C15 C16 C17 . . . . 0.4(9) ?
C15 C16 C17 C18 . . . . 1.2(9) ?
C16 C17 C18 C13 . . . . -2.1(8) ?
C18 C13 C14 C15 . . . . 0.1(8) ?
S2 C19 C20 C21 . . . . -178.5(6) ?
S2 C19 C24 C23 . . . . 177.3(5) ?
S2 C25 C26 C27 . . . . -176.8(5) ?
S2 C25 C30 C29 . . . . 176.7(4) ?
S2 C31 C32 C33 . . . . 178.4(5) ?
S2 C31 C36 C35 . . . . -179.0(5) ?
C19 S2 C25 C26 . . . . -32.3(5) ?
C19 S2 C25 C30 . . . . 149.0(4) ?
C19 S2 C31 C32 . . . . 90.4(6) ?
C19 S2 C31 C36 . . . . -90.6(5) ?
C19 C20 C21 C22 . . . . 0.3(12) ?
C20 C19 C24 C23 . . . . -1.1(10) ?
C20 C21 C22 C23 . . . . 1.0(12) ?
C21 C22 C23 C24 . . . . -2.4(11) ?
C22 C23 C24 C19 . . . . 2.4(10) ?
C24 C19 C20 C21 . . . . -0.3(10) ?
C25 S2 C19 C20 . . . . 84.4(6) ?
C25 S2 C19 C24 . . . . -93.9(5) ?
C25 S2 C31 C32 . . . . -19.6(6) ?
C25 S2 C31 C36 . . . . 159.5(5) ?
C25 C26 C27 C28 . . . . -1.7(9) ?
C26 C25 C30 C29 . . . . -2.0(8) ?
C26 C27 C28 C29 . . . . 1.8(10) ?
C27 C28 C29 C30 . . . . -2.1(10) ?
C28 C29 C30 C25 . . . . 2.0(8) ?
C30 C25 C26 C27 . . . . 1.8(9) ?
C31 S2 C19 C20 . . . . -25.7(6) ?
C31 S2 C19 C24 . . . . 155.9(5) ?
C31 S2 C25 C26 . . . . 78.4(5) ?
C31 S2 C25 C30 . . . . -100.2(4) ?
C31 C32 C33 C34 . . . . 0.3(10) ?
C32 C31 C36 C35 . . . . 0.1(10) ?
C32 C33 C34 C35 . . . . 0.4(10) ?
C33 C34 C35 C36 . . . . -0.9(11) ?
C34 C35 C36 C31 . . . . 0.7(11) ?
C36 C31 C32 C33 . . . . -0.5(10) ?