#------------------------------------------------------------------------------
#$Date: 2025-05-03 21:21:03 +0200 (Sat, 03 May 2025) $
#$Revision: 299524 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023454.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_2023454
loop_
_publ_author_name
'Artis, Rylan'
'Heyward, Elizabeth'
'Reyes, Naomi'
'Van Ostenbridge, Kaitlyn'
'Lynch, Will E.'
'Padgett, Clifford W.'
_publ_section_title
;
Syntheses and crystal structures of three tri-phenyl-sulfonium
halometallate salts of zinc, cadmium and mercury.
;
_journal_coeditor_code HB8121
_journal_issue 'Pt 4'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 358
_journal_page_last 363
_journal_paper_doi 10.1107/S2056989025002245
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '(C18 H15 S)2 [Cd Cl4]'
_chemical_formula_moiety '2(C18 H15 S +), Cd Cl4 2-'
_chemical_formula_sum 'C36 H30 Cd Cl4 S2'
_chemical_formula_weight 780.92
_chemical_name_systematic
;
Bis(triphenylsulfonium) tetrachloridocadmium(II)
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 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 99.8010(10)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 9.26960(10)
_cell_length_b 17.6682(2)
_cell_length_c 21.4072(2)
_cell_measurement_reflns_used 13508
_cell_measurement_temperature 99.9(7)
_cell_measurement_theta_max 69.5090
_cell_measurement_theta_min 3.2470
_cell_volume 3454.84(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 1.000
_diffrn_measured_fraction_theta_max 0.987
_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 0.0554
_diffrn_reflns_av_unetI/netI 0.0678
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 20400
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 69.895
_diffrn_reflns_theta_min 3.263
_exptl_absorpt_coefficient_mu 9.223
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.48763
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour 'clear colourless'
_exptl_crystal_density_diffrn 1.501
_exptl_crystal_description irregular
_exptl_crystal_F_000 1576
_exptl_crystal_size_max 0.186
_exptl_crystal_size_mid 0.126
_exptl_crystal_size_min 0.087
_refine_diff_density_max 0.628
_refine_diff_density_min -0.486
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.047
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 388
_refine_ls_number_reflns 6456
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.047
_refine_ls_R_factor_all 0.0336
_refine_ls_R_factor_gt 0.0263
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.3464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0636
_refine_ls_wR_factor_ref 0.0658
_reflns_number_gt 5793
_reflns_number_total 6456
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file hb8121.cif
_cod_data_source_block II
_cod_depositor_comments
'Adding full bibliography for 2023454--2023456.cif.'
_cod_database_code 2023454
_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 0.279
_shelx_estimated_absorpt_t_max 0.501
_shelx_hkl_file
;
0 0 1 3.47651 1.89745 41
0 0 1 3.01588 1.78212 17
0 0 1 0.96199 2.27287 22
0 0 2 1009.19 42.5732 41
0 0 2 1140.70 45.6927 22
0 0 2 1127.62 44.8270 20
0 0 2 1005.53 41.0098 19
0 0 2 1094.48 41.2943 18
0 0 -2 1028.74 38.5082 13
0 0 3-0.99806 5.07624 19
0 0 3 8.00394 6.54663 20
0 0 3-1.46519 6.77927 22
0 0 3 4.75291 5.26378 41
0 0 3 3.88619 4.58800 18
0 0 -3-1.33735 3.09403 13
0 0 4 3945.70 147.047 41
0 0 4 3816.19 150.615 22
0 0 4 4412.92 151.648 20
0 0 4 4107.75 144.489 19
0 0 4 3953.75 143.358 18
0 0 -4 4121.28 138.568 13
0 0 5-2.23018 9.65222 20
0 0 5 5.23106 6.58728 19
0 0 5-5.00910 10.5785 22
0 0 5 8.32651 8.79216 41
0 0 5 1.71321 6.67134 18
0 0 -5-2.41285 5.80985 13
0 0 6 8021.89 271.827 41
0 0 6 7383.19 274.021 22
0 0 -6 7620.71 255.037 13
0 0 6 7632.35 263.080 18
0 0 6 6962.60 262.590 19
0 0 6 7762.66 271.160 20
0 0 7 2.59680 10.6905 18
0 0 7 9.53292 11.6234 20
0 0 7-3.62551 14.1180 22
0 0 8 249.259 29.8930 18
0 0 8 276.690 33.8048 20
0 0 8 244.434 34.6837 22
0 0 9 7.36340 11.5327 18
0 0 9-12.6662 13.8134 20
0 0 9 4.82469 13.6701 22
0 0 10 1161.13 78.2010 18
0 0 10 1082.05 79.3690 20
0 0 10 1211.83 87.3379 22
0 0 11 24.8312 15.5564 18
0 0 11-12.2335 17.3311 22
0 0 11-10.7707 16.0842 20
0 0 12 7041.50 301.806 22
0 0 12 6868.74 290.104 20
0 0 13 1.98060 7.71315 26
0 0 13-7.49721 17.3444 22
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0 0 14 1757.59 79.2664 26
0 0 14 1612.57 123.273 22
0 0 14 1581.01 76.3583 30
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0 0 15 9.31186 9.83354 30
0 0 16 1846.85 86.9601 26
0 0 16 1727.38 137.879 22
0 0 16 1919.10 89.6504 33
0 0 16 1712.82 85.2048 30
0 0 17 11.1261 10.5091 33
0 0 17-2.68744 9.49814 30
0 0 17 7.90802 9.64331 26
0 0 18 18102.6 579.630 33
0 0 18 17596.6 575.895 26
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0 0 20 11.0679 10.7756 30
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0 0 21 5.20961 9.84089 30
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0 0 22 48.5215 12.6083 26
0 0 22 51.9013 14.0701 33
0 0 22 39.8949 12.9940 30
0 0 23-6.51054 9.83168 33
0 0 24 534.044 35.3332 33
0 0 25-1.43932 6.22956 33
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0 -1 1 1882.21 65.0132 2
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0 -1 3 11486.0 372.277 19
0 -1 3 11601.2 375.696 20
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0 -1 -3 11298.3 372.297 13
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-10 -6 9 219.031 23.2392 5
-10 6 8 9.86975 8.22786 40
-10 6 8 12.7801 8.09493 9
-10 -6 8 10.4089 9.83663 5
-10 6 7 426.086 32.2262 9
-10 6 7 451.947 31.3329 40
-10 6 6 153.370 19.4404 9
-10 6 6 137.139 18.1660 40
-10 6 5 2329.43 98.4388 9
-10 6 5 2278.81 95.4106 40
-10 6 4 382.924 31.2231 9
-10 6 4 358.995 29.3045 40
-10 6 3 64.2936 13.9446 9
-10 6 3 43.1948 12.4059 40
-10 6 2-8.02834 9.47875 9
-10 6 2 7.85447 8.69943 40
-10 6 1 137.174 18.5530 9
-10 6 1 184.420 20.7465 40
-10 6 0 339.854 27.8993 40
-10 6 -1 482.196 33.4351 40
-10 6 -2 797.688 45.5074 40
10 -6 2 896.148 50.9325 24
10 -6 3 121.866 18.3289 24
-10 6 -3 88.5439 14.7103 40
10 -6 4 12.3299 8.89638 24
-10 6 -4 3.12210 7.22571 40
10 -6 5 151.869 18.9151 24
-10 6 -5 110.224 14.6973 40
-10 -7 12 130.867 16.6758 5
-10 7 11 890.021 42.7293 40
-10 -7 11 997.667 50.8849 5
-10 7 10-2.63762 5.70786 40
-10 -7 10 9.35513 9.18207 5
-10 7 9 275.066 21.7292 40
-10 7 9 248.466 21.3239 9
-10 -7 9 250.483 23.7983 5
-10 7 8 700.411 38.5355 40
-10 7 8 613.050 37.3178 9
-10 -7 8 634.579 39.6208 5
-10 7 7 276.449 23.9434 9
-10 7 7 256.755 22.9933 40
-10 7 6 910.232 49.3092 9
-10 7 6 901.952 47.9769 40
-10 7 5 452.517 32.1568 9
-10 7 5 367.077 29.0096 40
-10 7 4 273.306 25.3492 9
-10 7 4 293.835 25.6870 40
-10 7 3 595.117 38.7603 9
-10 7 3 616.902 38.4550 40
-10 7 2 1331.19 62.7202 9
-10 7 2 1225.26 60.9690 40
-10 7 1 9.16107 8.48519 40
-10 7 1 14.1212 7.82783 9
-10 7 0 28.6019 10.1681 40
-10 7 -1 74.1011 13.7107 40
10 -7 2 5.51718 7.77193 24
-10 7 -2 11.5025 8.06819 40
10 -7 3 154.470 18.3950 24
-10 7 -3 131.185 16.2914 40
-10 7 -4 376.836 26.2315 40
10 -7 4 357.398 27.8125 24
-10 8 10 1473.37 61.2569 40
-10 -8 10 1501.52 66.3740 5
-10 8 9 201.334 18.0715 40
-10 -8 9 220.719 20.7524 5
-10 8 9 218.839 18.1630 9
-10 8 8 881.248 43.2942 9
-10 8 8 801.944 42.0891 40
-10 8 7 97.7272 13.8218 40
-10 8 7 81.9628 12.8614 9
-10 8 6 42.6583 10.6001 40
-10 8 6 26.3092 8.84362 9
-10 8 5 9.83500 8.77512 40
-10 8 5 29.0555 10.0961 9
-10 8 4 1531.03 69.0101 9
-10 8 4 1528.17 68.3543 40
-10 8 3 90.1231 14.9373 40
-10 8 3 105.406 15.0813 9
-10 8 2 11.8865 8.93060 40
-10 8 2 1.67781 6.72473 9
-10 8 1 53.5316 11.5473 40
-10 8 1 69.7857 12.4046 9
-10 8 0 162.570 17.8815 40
-10 8 -1 20.2549 8.47617 40
-10 8 -2 822.699 42.6232 40
-10 9 8 1458.03 61.3576 9
-10 9 8 1519.37 62.0566 40
-10 9 7 126.212 14.3347 9
-10 9 7 160.433 16.0147 40
-10 9 6 373.388 26.0786 9
-10 9 6 400.239 26.4798 40
-10 9 5 41.7068 10.0597 40
-10 9 5 39.7828 9.72237 9
-10 9 4 8.83891 7.87279 40
-10 9 4 4.51330 6.35716 9
-10 9 3 77.4902 13.1363 40
-10 9 3 110.885 14.2980 9
-10 9 2 408.017 27.9822 9
-10 9 2 483.348 30.4329 40
-10 9 1 186.575 17.4377 9
-10 9 1 165.972 17.2606 40
-10 9 0 121.081 14.6187 40
-10 9 -1 62.8852 10.6739 40
11 0 -10-3.23581 7.79206 15
-11 0 9 349.478 25.0980 39
11 0 -9 303.867 25.6575 15
-11 0 8 4.64662 7.31535 39
11 0 -8-12.8007 11.8410 15
-11 0 7 1048.69 52.5561 39
11 0 -7 1146.95 57.0222 15
-11 0 6-9.93385 10.2609 39
11 0 -6-15.4672 11.1138 15
-11 0 5 347.106 27.1247 39
11 0 -5 321.590 27.6328 15
-11 0 4-8.39918 10.1609 39
11 0 -4-5.82341 11.7408 15
-11 0 3 13.3245 9.57078 39
11 0 -3 1.91560 10.8572 15
-11 0 2-9.80537 10.3579 39
11 0 -2-9.33340 11.2925 15
-11 0 1 1069.70 52.7331 39
11 0 -1 1133.48 55.7282 15
-11 0 0 1.52483 6.75549 39
11 0 0 5.15643 7.78585 15
-11 0 -1 62.0968 11.3468 39
11 0 1 37.2217 10.5856 15
11 1 -10 137.098 16.6184 15
11 -1 -10 172.771 18.1148 15
-11 -1 9 555.788 32.8219 39
-11 1 9 546.271 32.1417 39
11 1 -9 487.463 32.8710 15
11 -1 -9 471.010 32.5052 15
11 1 -8 1.77785 8.56307 15
11 -1 -8-14.4419 10.0878 15
-11 -1 8-3.12324 7.94391 39
-11 1 8 1.50467 6.66725 39
-11 -1 7 311.177 24.5424 39
-11 1 7 293.058 23.8558 39
11 1 -7 229.069 23.6196 15
11 -1 -7 252.248 24.7647 15
-11 -1 6-6.69889 11.0770 39
-11 1 6-14.4721 10.5272 39
11 1 -6-11.1653 12.7994 15
11 -1 -6-11.6116 12.7988 15
-11 -1 5 419.684 30.4183 39
-11 1 5 439.643 30.4728 39
11 1 -5 467.314 32.7872 15
11 -1 -5 437.394 32.7999 15
-11 -1 4 18.7390 10.7016 39
-11 1 4 21.1818 10.3532 39
11 1 -4 33.4806 11.9408 15
11 -1 -4 33.4143 12.6153 15
-11 -1 3-11.8321 10.5956 39
-11 1 3-6.45510 10.2307 39
11 1 -3-16.4564 12.8124 15
11 -1 -3-9.71425 11.0156 15
-11 -1 2 386.494 28.7671 39
-11 1 2 387.435 28.3579 39
11 1 -2 414.553 30.5676 15
11 -1 -2 438.459 31.9801 15
-11 -1 1 6.44244 7.60845 39
-11 1 1 7.67113 7.39130 39
11 1 -1 8.59066 7.95214 15
11 -1 -1 3.67605 8.14476 15
-11 -1 0 71.0408 12.2319 39
-11 1 0 54.4459 11.0802 39
11 1 0 81.7314 13.1069 15
11 -1 0 92.8595 14.3122 15
-11 -1 -1 753.896 40.7786 39
11 1 1 812.916 42.3208 15
11 -1 1 782.072 42.6983 15
11 2 -9 417.570 28.6824 15
11 -2 -9 362.110 27.3117 15
-11 -2 8 573.689 33.6046 39
-11 2 8 547.669 32.2854 39
11 -2 -8 498.701 33.7284 15
-11 -2 7 1085.01 52.3034 39
-11 2 7 1089.66 51.0977 39
11 2 -7 1004.30 52.2878 15
11 -2 -7 1019.76 53.4653 15
-11 -2 6-3.32318 10.8740 39
-11 2 6 3.05437 9.00944 39
11 2 -6-6.93053 11.2200 15
11 -2 -6-14.8550 10.8123 15
-11 -2 5 18.5829 10.6068 39
11 2 -5 20.8594 9.87542 15
11 -2 -5 7.57736 9.49318 15
-11 -2 4 239.055 22.2491 39
-11 2 4 209.013 20.1379 39
11 2 -4 205.238 20.8255 15
11 -2 -4 238.309 23.6341 15
-11 -2 3-10.0900 11.3451 39
-11 2 3-1.53144 9.48770 39
11 2 -3-8.46938 9.60190 15
11 -2 -3-11.3604 11.9983 15
-11 -2 2 67.5872 13.4955 39
-11 2 2 62.9286 12.7817 39
11 2 -2 80.8866 14.4691 15
11 -2 -2 93.0546 16.5521 15
-11 -2 1 1550.19 70.6288 39
-11 2 1 1624.22 69.7428 39
11 2 -1 1761.45 72.7084 15
11 -2 -1 1768.09 75.4462 15
-11 -2 0-1.52085 6.73972 39
-11 2 0 5.53626 6.40655 39
11 2 0 10.5806 7.95041 15
11 -2 0 17.2186 8.75936 15
-11 -3 7 47.9110 10.6953 39
-11 3 7 63.9001 10.7347 39
11 3 -7 29.0827 9.87935 15
11 -3 -7 19.4069 10.4299 15
-11 -3 6 497.962 32.0693 39
-11 3 6 468.692 29.6917 39
11 3 -6 466.314 31.2462 15
11 -3 -6 400.183 30.5501 15
-11 -3 5 213.765 21.6816 39
-11 3 5 219.468 20.5503 39
11 3 -5 218.351 21.2343 15
11 -3 -5 246.437 23.5600 15
-11 -3 4 249.048 23.4940 39
-11 3 4 272.502 22.9033 39
11 3 -4 290.936 23.9301 15
11 -3 -4 281.183 25.2615 15
-11 -3 3 64.8651 14.0600 39
-11 3 3 87.3691 14.3352 39
11 3 -3 79.0229 13.8851 15
11 -3 -3 68.4073 15.0874 15
-11 -3 2 166.143 18.3866 39
-11 3 2 196.545 18.5882 39
11 3 -2 177.084 18.6743 15
11 -3 -2 200.125 20.8721 15
11 -3 -1 6.70262 7.91553 15
0 0 0 0.00 0.00 0
TITL i1340c_autored in P2(1)/n
REM P2(1)/n (#14 in standard setting)
CELL 1.54184 9.269598 17.668200 21.407213 90.0000 99.8013 90.0000
ZERR 5.00 0.000092 0.000183 0.000191 0.0000 0.0009 0.0000
LATT 1
SYMM -x+1/2, y+1/2,-z+1/2
SFAC C H S Cl Cd
UNIT 180.00 150.00 10.00 20.00 5.00
REM CrysAlisPro recorded range (K): Min=99.4; max=100.5; aver:99.9
TEMP -173
TREF
HKLF 4
END
;
_shelx_hkl_checksum 35672
_shelx_res_file
;
TITL i1340c_autored_a.res in P2(1)/n
i1340c_autored.res
created by SHELXL-2018/3 at 11:24:46 on 14-Jan-2025
REM Old TITL i1340c_autored in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.073, Rweak 0.004, Alpha 0.058
REM 0.386 for 238 systematic absences, Orientation as input
REM Formula found by SHELXT: C30 Cl6 Cd
CELL 1.54184 9.2696 17.6682 21.4072 90 99.801 90
ZERR 4 0.0001 0.0002 0.0002 0 0.001 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H Cd Cl S
UNIT 144 120 4 16 8
L.S. 20
PLAN 5
SIZE 0.087 0.126 0.186
TEMP -173
CONF
fmap 2
acta
MORE -1
BOND $H
REM
REM
REM
WGHT 0.026900 1.346400
FVAR 0.62762
C1 1 0.095294 0.464086 0.727250 11.00000 0.03061 0.02767 =
0.02421 0.00395 0.00337 0.00546
S1 5 0.249340 0.484784 0.689536 11.00000 0.02743 0.02394 =
0.02334 0.00113 0.00114 0.00317
C2 1 0.022586 0.397369 0.708451 11.00000 0.03494 0.04412 =
0.03497 -0.01011 0.00805 -0.00193
AFIX 43
H2 2 0.054940 0.365675 0.677752 11.00000 -1.20000
AFIX 0
C3 1 -0.098714 0.377417 0.735229 11.00000 0.03465 0.04571 =
0.04235 -0.00411 0.00829 -0.00497
AFIX 43
H3 2 -0.149570 0.331665 0.722960 11.00000 -1.20000
AFIX 0
C4 1 -0.144997 0.423789 0.779373 11.00000 0.04382 0.03988 =
0.04076 0.01214 0.01879 0.00783
AFIX 43
H4 2 -0.227748 0.410058 0.797649 11.00000 -1.20000
AFIX 0
C5 1 -0.072393 0.489389 0.796943 11.00000 0.07887 0.03592 =
0.05555 0.00108 0.04380 0.00469
AFIX 43
H5 2 -0.105972 0.521259 0.827213 11.00000 -1.20000
AFIX 0
C6 1 0.049780 0.510748 0.771563 11.00000 0.06974 0.02919 =
0.04250 -0.00515 0.02787 -0.00620
AFIX 43
H6 2 0.100554 0.556347 0.784451 11.00000 -1.20000
AFIX 0
C7 1 0.172602 0.525613 0.615058 11.00000 0.02947 0.02284 =
0.02249 0.00067 0.00029 0.00004
C8 1 0.042739 0.566129 0.606191 11.00000 0.03214 0.03082 =
0.02982 0.00039 0.00247 0.00496
AFIX 43
H8 2 -0.014015 0.570429 0.639026 11.00000 -1.20000
AFIX 0
C9 1 -0.001757 0.600400 0.547330 11.00000 0.03577 0.02620 =
0.03805 0.00276 -0.00430 0.00357
AFIX 43
H9 2 -0.090013 0.628812 0.539664 11.00000 -1.20000
AFIX 0
C10 1 0.081843 0.593147 0.500382 11.00000 0.04590 0.02770 =
0.02835 0.00778 -0.00360 -0.01105
AFIX 43
H10 2 0.051726 0.617640 0.460805 11.00000 -1.20000
AFIX 0
C11 1 0.208176 0.551032 0.509874 11.00000 0.03796 0.03836 =
0.02821 0.00463 0.00935 -0.01041
AFIX 43
H11 2 0.263113 0.545746 0.476496 11.00000 -1.20000
AFIX 0
C12 1 0.256415 0.516123 0.567701 11.00000 0.02419 0.02895 =
0.03265 0.00097 0.00496 -0.00302
AFIX 43
H12 2 0.343587 0.486803 0.574643 11.00000 -1.20000
AFIX 0
C13 1 0.339506 0.562901 0.732689 11.00000 0.03143 0.02660 =
0.02665 -0.00190 -0.00005 -0.00055
C14 1 0.288044 0.636548 0.724990 11.00000 0.03800 0.03216 =
0.03575 -0.00271 -0.00305 0.00232
AFIX 43
H14 2 0.200994 0.647640 0.696081 11.00000 -1.20000
AFIX 0
C15 1 0.365172 0.693401 0.759938 11.00000 0.04890 0.02807 =
0.04195 -0.00479 -0.00191 0.00181
AFIX 43
H15 2 0.330866 0.744102 0.755397 11.00000 -1.20000
AFIX 0
C16 1 0.492229 0.676945 0.801564 11.00000 0.04562 0.03487 =
0.04023 -0.00786 -0.00781 -0.00336
AFIX 43
H16 2 0.544911 0.716556 0.825329 11.00000 -1.20000
AFIX 0
C17 1 0.543006 0.604270 0.808940 11.00000 0.04261 0.04337 =
0.05237 -0.00415 -0.01754 0.00264
AFIX 43
H17 2 0.630512 0.593750 0.837747 11.00000 -1.20000
AFIX 0
C18 1 0.467139 0.545703 0.774467 11.00000 0.03724 0.03172 =
0.04469 -0.00172 -0.00866 0.00491
AFIX 43
H18 2 0.501758 0.495080 0.779359 11.00000 -1.20000
AFIX 0
S2 5 0.542507 0.774892 0.495168 11.00000 0.02411 0.02369 =
0.02284 -0.00048 0.00376 -0.00172
C19 1 0.629475 0.720774 0.561597 11.00000 0.02574 0.02657 =
0.02357 0.00064 0.00397 0.00000
C20 1 0.724075 0.751326 0.612631 11.00000 0.03064 0.02826 =
0.03036 -0.00607 0.00340 -0.00239
AFIX 43
H20 2 0.755286 0.802509 0.612185 11.00000 -1.20000
AFIX 0
C21 1 0.771697 0.704873 0.664322 11.00000 0.03174 0.04348 =
0.02544 -0.00306 -0.00231 -0.00280
AFIX 43
H21 2 0.836181 0.724422 0.699929 11.00000 -1.20000
AFIX 0
C22 1 0.726136 0.630530 0.664407 11.00000 0.03444 0.04228 =
0.03085 0.00977 0.00317 0.00337
AFIX 43
H22 2 0.756739 0.599831 0.700676 11.00000 -1.20000
AFIX 0
C23 1 0.636093 0.600253 0.612028 11.00000 0.03760 0.02870 =
0.04397 0.00857 0.00423 -0.00466
AFIX 43
H23 2 0.607569 0.548609 0.612030 11.00000 -1.20000
AFIX 0
C24 1 0.587727 0.645253 0.559715 11.00000 0.02975 0.02981 =
0.03078 -0.00232 -0.00121 -0.00620
AFIX 43
H24 2 0.527256 0.624881 0.523306 11.00000 -1.20000
AFIX 0
C25 1 0.632443 0.865129 0.500269 11.00000 0.03062 0.02274 =
0.03106 0.00304 -0.00052 -0.00203
C26 1 0.610763 0.919848 0.543824 11.00000 0.05440 0.03062 =
0.03249 -0.00362 0.00770 -0.00217
AFIX 43
H26 2 0.548072 0.910846 0.573824 11.00000 -1.20000
AFIX 0
C27 1 0.683932 0.988932 0.542416 11.00000 0.06879 0.02835 =
0.04227 -0.00633 0.00259 -0.00566
AFIX 43
H27 2 0.670464 1.027677 0.571653 11.00000 -1.20000
AFIX 0
C28 1 0.775273 1.001223 0.499018 11.00000 0.05242 0.02774 =
0.05586 0.00247 0.00094 -0.01110
AFIX 43
H28 2 0.825888 1.047982 0.499060 11.00000 -1.20000
AFIX 0
C29 1 0.793812 0.945902 0.455347 11.00000 0.04306 0.03848 =
0.05389 0.00344 0.01409 -0.00950
AFIX 43
H29 2 0.855639 0.955080 0.425033 11.00000 -1.20000
AFIX 0
C30 1 0.722156 0.877033 0.455803 11.00000 0.03343 0.02900 =
0.04154 -0.00088 0.00930 -0.00218
AFIX 43
H30 2 0.734521 0.838686 0.426058 11.00000 -1.20000
AFIX 0
C31 1 0.366499 0.790860 0.516925 11.00000 0.02718 0.02496 =
0.03105 0.00324 0.01012 0.00146
C32 1 0.248187 0.787765 0.468054 11.00000 0.02812 0.02406 =
0.03729 -0.00355 0.00519 -0.00260
AFIX 43
H32 2 0.262164 0.780592 0.425510 11.00000 -1.20000
AFIX 0
C33 1 0.108398 0.795368 0.482491 11.00000 0.02655 0.02991 =
0.05961 -0.00136 0.00524 -0.00350
AFIX 43
H33 2 0.025450 0.793564 0.449647 11.00000 -1.20000
AFIX 0
C34 1 0.090161 0.805493 0.544250 11.00000 0.03407 0.03777 =
0.07105 0.01297 0.02770 0.00468
AFIX 43
H34 2 -0.005668 0.810894 0.553847 11.00000 -1.20000
AFIX 0
C35 1 0.210218 0.807928 0.592863 11.00000 0.05673 0.05916 =
0.04449 0.01536 0.02988 0.01813
AFIX 43
H35 2 0.196177 0.815147 0.635394 11.00000 -1.20000
AFIX 0
C36 1 0.349236 0.799915 0.579539 11.00000 0.03986 0.05477 =
0.03190 0.00856 0.01323 0.01181
AFIX 43
H36 2 0.431866 0.800567 0.612574 11.00000 -1.20000
AFIX 0
CD1 3 0.039007 0.805577 0.835009 11.00000 0.02514 0.02262 =
0.02076 -0.00405 0.00392 -0.00049
CL1 4 -0.100450 0.893549 0.889261 11.00000 0.03719 0.03728 =
0.03447 -0.01172 0.00833 0.00786
CL2 4 0.040286 0.842359 0.724540 11.00000 0.04615 0.03289 =
0.02223 -0.00370 0.00929 -0.00390
CL3 4 0.284596 0.806322 0.900868 11.00000 0.02523 0.02857 =
0.03223 -0.00006 -0.00034 -0.00265
CL4 4 -0.073899 0.679487 0.834195 11.00000 0.04122 0.02801 =
0.03027 -0.00587 0.00217 -0.00999
HKLF 4
REM i1340c_autored_a.res in P2(1)/n
REM wR2 = 0.0658, GooF = S = 1.047, Restrained GooF = 1.047 for all data
REM R1 = 0.0263 for 5793 Fo > 4sig(Fo) and 0.0336 for all 6456 data
REM 388 parameters refined using 0 restraints
END
WGHT 0.0269 1.3463
REM Highest difference peak 0.628, deepest hole -0.486, 1-sigma level 0.063
Q1 1 0.0925 0.5852 0.7084 11.00000 0.05 0.63
Q2 1 0.1042 0.8446 0.8489 11.00000 0.05 0.54
Q3 1 0.0303 0.7735 0.8913 11.00000 0.05 0.50
Q4 1 0.0164 0.4782 0.8194 11.00000 0.05 0.43
Q5 1 0.0122 0.4415 0.6947 11.00000 0.05 0.42
;
_shelx_res_checksum 12912
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C C1 0.0953(3) 0.46409(14) 0.72725(11) 0.0276(5) Uani d 1 . .
S S1 0.24934(6) 0.48478(3) 0.68954(2) 0.02528(12) Uani d 1 . .
C C2 0.0226(3) 0.39737(17) 0.70845(12) 0.0378(6) Uani d 1 . .
H H2 0.054940 0.365675 0.677752 0.045 Uiso calc 1 . .
C C3 -0.0987(3) 0.37742(18) 0.73523(13) 0.0407(6) Uani d 1 . .
H H3 -0.149570 0.331665 0.722960 0.049 Uiso calc 1 . .
C C4 -0.1450(3) 0.42379(17) 0.77937(13) 0.0401(7) Uani d 1 . .
H H4 -0.227748 0.410058 0.797649 0.048 Uiso calc 1 . .
C C5 -0.0724(4) 0.48939(18) 0.79694(16) 0.0530(9) Uani d 1 . .
H H5 -0.105972 0.521259 0.827213 0.064 Uiso calc 1 . .
C C6 0.0498(4) 0.51075(17) 0.77156(13) 0.0450(7) Uani d 1 . .
H H6 0.100554 0.556347 0.784451 0.054 Uiso calc 1 . .
C C7 0.1726(3) 0.52561(14) 0.61506(10) 0.0254(5) Uani d 1 . .
C C8 0.0427(3) 0.56613(15) 0.60619(12) 0.0313(5) Uani d 1 . .
H H8 -0.014015 0.570429 0.639026 0.038 Uiso calc 1 . .
C C9 -0.0018(3) 0.60040(15) 0.54733(12) 0.0346(6) Uani d 1 . .
H H9 -0.090013 0.628812 0.539664 0.041 Uiso calc 1 . .
C C10 0.0818(3) 0.59315(15) 0.50038(12) 0.0351(6) Uani d 1 . .
H H10 0.051726 0.617640 0.460805 0.042 Uiso calc 1 . .
C C11 0.2082(3) 0.55103(16) 0.50987(12) 0.0344(6) Uani d 1 . .
H H11 0.263113 0.545746 0.476496 0.041 Uiso calc 1 . .
C C12 0.2564(3) 0.51612(15) 0.56770(11) 0.0286(5) Uani d 1 . .
H H12 0.343587 0.486803 0.574643 0.034 Uiso calc 1 . .
C C13 0.3395(3) 0.56290(15) 0.73269(11) 0.0288(5) Uani d 1 . .
C C14 0.2880(3) 0.63655(16) 0.72499(12) 0.0364(6) Uani d 1 . .
H H14 0.200994 0.647640 0.696081 0.044 Uiso calc 1 . .
C C15 0.3652(3) 0.69340(16) 0.75994(14) 0.0408(7) Uani d 1 . .
H H15 0.330866 0.744102 0.755397 0.049 Uiso calc 1 . .
C C16 0.4922(3) 0.67695(17) 0.80156(13) 0.0420(7) Uani d 1 . .
H H16 0.544911 0.716556 0.825329 0.050 Uiso calc 1 . .
C C17 0.5430(3) 0.60427(19) 0.80894(15) 0.0491(8) Uani d 1 . .
H H17 0.630512 0.593750 0.837747 0.059 Uiso calc 1 . .
C C18 0.4671(3) 0.54570(17) 0.77447(13) 0.0397(6) Uani d 1 . .
H H18 0.501758 0.495080 0.779359 0.048 Uiso calc 1 . .
S S2 0.54251(6) 0.77489(3) 0.49517(2) 0.02358(12) Uani d 1 . .
C C19 0.6295(3) 0.72077(14) 0.56160(10) 0.0253(5) Uani d 1 . .
C C20 0.7241(3) 0.75133(15) 0.61263(11) 0.0300(5) Uani d 1 . .
H H20 0.755286 0.802509 0.612185 0.036 Uiso calc 1 . .
C C21 0.7717(3) 0.70487(16) 0.66432(11) 0.0344(6) Uani d 1 . .
H H21 0.836181 0.724422 0.699929 0.041 Uiso calc 1 . .
C C22 0.7261(3) 0.63053(17) 0.66441(12) 0.0361(6) Uani d 1 . .
H H22 0.756739 0.599831 0.700676 0.043 Uiso calc 1 . .
C C23 0.6361(3) 0.60025(16) 0.61203(13) 0.0371(6) Uani d 1 . .
H H23 0.607569 0.548609 0.612030 0.044 Uiso calc 1 . .
C C24 0.5877(3) 0.64525(15) 0.55971(11) 0.0309(5) Uani d 1 . .
H H24 0.527256 0.624881 0.523306 0.037 Uiso calc 1 . .
C C25 0.6324(3) 0.86513(14) 0.50027(11) 0.0288(5) Uani d 1 . .
C C26 0.6108(3) 0.91985(16) 0.54382(12) 0.0391(6) Uani d 1 . .
H H26 0.548072 0.910846 0.573824 0.047 Uiso calc 1 . .
C C27 0.6839(4) 0.98893(17) 0.54242(14) 0.0473(7) Uani d 1 . .
H H27 0.670464 1.027677 0.571653 0.057 Uiso calc 1 . .
C C28 0.7753(4) 1.00122(17) 0.49902(15) 0.0463(7) Uani d 1 . .
H H28 0.825888 1.047982 0.499060 0.056 Uiso calc 1 . .
C C29 0.7938(3) 0.94590(18) 0.45535(15) 0.0445(7) Uani d 1 . .
H H29 0.855639 0.955080 0.425033 0.053 Uiso calc 1 . .
C C30 0.7222(3) 0.87703(16) 0.45580(13) 0.0343(6) Uani d 1 . .
H H30 0.734521 0.838686 0.426058 0.041 Uiso calc 1 . .
C C31 0.3665(3) 0.79086(14) 0.51693(11) 0.0271(5) Uani d 1 . .
C C32 0.2482(3) 0.78776(14) 0.46805(12) 0.0299(5) Uani d 1 . .
H H32 0.262164 0.780592 0.425510 0.036 Uiso calc 1 . .
C C33 0.1084(3) 0.79537(16) 0.48249(15) 0.0389(6) Uani d 1 . .
H H33 0.025450 0.793564 0.449647 0.047 Uiso calc 1 . .
C C34 0.0902(3) 0.80549(17) 0.54425(17) 0.0454(7) Uani d 1 . .
H H34 -0.005668 0.810894 0.553847 0.055 Uiso calc 1 . .
C C35 0.2102(4) 0.8079(2) 0.59286(15) 0.0510(8) Uani d 1 . .
H H35 0.196177 0.815147 0.635394 0.061 Uiso calc 1 . .
C C36 0.3492(3) 0.79992(18) 0.57954(13) 0.0413(7) Uani d 1 . .
H H36 0.431866 0.800567 0.612574 0.050 Uiso calc 1 . .
Cd Cd1 0.03901(2) 0.80558(2) 0.83501(2) 0.02284(6) Uani d 1 . .
Cl Cl1 -0.10045(7) 0.89355(4) 0.88926(3) 0.03605(14) Uani d 1 . .
Cl Cl2 0.04029(7) 0.84236(4) 0.72454(3) 0.03335(14) Uani d 1 . .
Cl Cl3 0.28460(6) 0.80632(3) 0.90087(3) 0.02929(13) Uani d 1 . .
Cl Cl4 -0.07390(7) 0.67949(4) 0.83420(3) 0.03362(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 0.0306(12) 0.0277(13) 0.0242(11) 0.0055(10) 0.0034(9) 0.0039(10)
S1 0.0274(3) 0.0239(3) 0.0233(2) 0.0032(2) 0.0011(2) 0.0011(2)
C2 0.0349(14) 0.0441(17) 0.0350(13) -0.0019(12) 0.0080(11) -0.0101(12)
C3 0.0347(14) 0.0457(17) 0.0424(14) -0.0050(13) 0.0083(12) -0.0041(13)
C4 0.0438(16) 0.0399(16) 0.0408(14) 0.0078(13) 0.0188(12) 0.0121(13)
C5 0.079(2) 0.0359(17) 0.0556(18) 0.0047(16) 0.0438(18) 0.0011(15)
C6 0.070(2) 0.0292(15) 0.0425(15) -0.0062(14) 0.0279(15) -0.0051(12)
C7 0.0295(12) 0.0228(12) 0.0225(10) 0.0000(10) 0.0003(9) 0.0007(9)
C8 0.0321(13) 0.0308(14) 0.0298(12) 0.0050(11) 0.0025(10) 0.0004(11)
C9 0.0358(14) 0.0262(14) 0.0380(13) 0.0036(11) -0.0043(11) 0.0028(11)
C10 0.0459(15) 0.0277(14) 0.0283(12) -0.0111(12) -0.0036(11) 0.0078(11)
C11 0.0380(14) 0.0384(15) 0.0282(12) -0.0104(12) 0.0093(11) 0.0046(11)
C12 0.0242(12) 0.0290(13) 0.0327(12) -0.0030(10) 0.0050(10) 0.0010(10)
C13 0.0314(13) 0.0266(13) 0.0266(11) -0.0005(10) -0.0001(10) -0.0019(10)
C14 0.0380(14) 0.0322(15) 0.0358(13) 0.0023(12) -0.0031(11) -0.0027(11)
C15 0.0489(17) 0.0281(15) 0.0419(15) 0.0018(12) -0.0019(13) -0.0048(12)
C16 0.0456(16) 0.0349(16) 0.0402(14) -0.0034(13) -0.0078(13) -0.0079(12)
C17 0.0426(16) 0.0434(18) 0.0524(17) 0.0026(14) -0.0175(14) -0.0042(14)
C18 0.0372(14) 0.0317(15) 0.0447(15) 0.0049(12) -0.0087(12) -0.0017(12)
S2 0.0241(3) 0.0237(3) 0.0228(2) -0.0017(2) 0.0038(2) -0.0005(2)
C19 0.0257(12) 0.0266(12) 0.0236(11) 0.0000(10) 0.0040(9) 0.0006(10)
C20 0.0306(13) 0.0283(13) 0.0304(12) -0.0024(11) 0.0034(10) -0.0061(10)
C21 0.0317(13) 0.0435(16) 0.0254(12) -0.0028(12) -0.0023(10) -0.0031(11)
C22 0.0344(14) 0.0423(16) 0.0308(12) 0.0034(12) 0.0032(10) 0.0098(12)
C23 0.0376(14) 0.0287(14) 0.0440(14) -0.0047(11) 0.0042(12) 0.0086(12)
C24 0.0297(13) 0.0298(14) 0.0308(12) -0.0062(11) -0.0012(10) -0.0023(10)
C25 0.0306(13) 0.0227(12) 0.0311(12) -0.0020(10) -0.0005(10) 0.0030(10)
C26 0.0544(18) 0.0306(15) 0.0325(13) -0.0022(13) 0.0077(12) -0.0036(11)
C27 0.069(2) 0.0284(15) 0.0423(15) -0.0057(14) 0.0026(15) -0.0063(13)
C28 0.0524(18) 0.0277(15) 0.0559(17) -0.0111(13) 0.0009(14) 0.0025(13)
C29 0.0431(16) 0.0385(17) 0.0539(17) -0.0095(13) 0.0141(14) 0.0034(14)
C30 0.0334(13) 0.0290(14) 0.0415(14) -0.0022(11) 0.0093(11) -0.0009(11)
C31 0.0272(12) 0.0250(12) 0.0311(12) 0.0015(10) 0.0101(10) 0.0032(10)
C32 0.0281(13) 0.0241(13) 0.0373(13) -0.0026(10) 0.0052(10) -0.0035(11)
C33 0.0266(13) 0.0299(15) 0.0596(18) -0.0035(11) 0.0052(12) -0.0014(13)
C34 0.0341(15) 0.0378(17) 0.071(2) 0.0047(13) 0.0277(15) 0.0130(15)
C35 0.057(2) 0.059(2) 0.0445(16) 0.0181(16) 0.0299(15) 0.0154(15)
C36 0.0399(16) 0.0548(19) 0.0319(13) 0.0118(14) 0.0132(12) 0.0086(13)
Cd1 0.02514(9) 0.02262(9) 0.02076(8) -0.00049(6) 0.00392(6) -0.00405(6)
Cl1 0.0372(3) 0.0373(3) 0.0345(3) 0.0079(3) 0.0083(2) -0.0117(3)
Cl2 0.0461(3) 0.0329(3) 0.0222(2) -0.0039(3) 0.0093(2) -0.0037(2)
Cl3 0.0252(3) 0.0286(3) 0.0322(3) -0.0027(2) -0.0003(2) -0.0001(2)
Cl4 0.0412(3) 0.0280(3) 0.0303(3) -0.0100(3) 0.0022(2) -0.0059(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'
Cd Cd 0.1185 4.6533 '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'
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 . . 115.38(19) ?
C6 C1 S1 . . 123.3(2) ?
C6 C1 C2 . . 121.3(3) ?
C7 S1 C1 . . 104.94(11) ?
C7 S1 C13 . . 103.29(12) ?
C13 S1 C1 . . 105.24(12) ?
C1 C2 H2 . . 120.5 ?
C1 C2 C3 . . 118.9(3) ?
C3 C2 H2 . . 120.5 ?
C2 C3 H3 . . 120.0 ?
C4 C3 C2 . . 120.1(3) ?
C4 C3 H3 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C5 C4 C3 . . 120.0(3) ?
C5 C4 H4 . . 120.0 ?
C4 C5 H5 . . 119.3 ?
C4 C5 C6 . . 121.4(3) ?
C6 C5 H5 . . 119.3 ?
C1 C6 C5 . . 118.2(3) ?
C1 C6 H6 . . 120.9 ?
C5 C6 H6 . . 120.9 ?
C8 C7 S1 . . 122.43(18) ?
C8 C7 C12 . . 122.9(2) ?
C12 C7 S1 . . 114.60(18) ?
C7 C8 H8 . . 121.2 ?
C7 C8 C9 . . 117.7(2) ?
C9 C8 H8 . . 121.2 ?
C8 C9 H9 . . 119.9 ?
C10 C9 C8 . . 120.2(3) ?
C10 C9 H9 . . 119.9 ?
C9 C10 H10 . . 119.5 ?
C11 C10 C9 . . 121.0(2) ?
C11 C10 H10 . . 119.5 ?
C10 C11 H11 . . 119.7 ?
C10 C11 C12 . . 120.7(2) ?
C12 C11 H11 . . 119.7 ?
C7 C12 H12 . . 121.2 ?
C11 C12 C7 . . 117.5(2) ?
C11 C12 H12 . . 121.2 ?
C14 C13 S1 . . 122.84(19) ?
C14 C13 C18 . . 121.3(2) ?
C18 C13 S1 . . 115.8(2) ?
C13 C14 H14 . . 120.5 ?
C15 C14 C13 . . 118.9(2) ?
C15 C14 H14 . . 120.5 ?
C14 C15 H15 . . 119.9 ?
C14 C15 C16 . . 120.2(3) ?
C16 C15 H15 . . 119.9 ?
C15 C16 H16 . . 119.6 ?
C17 C16 C15 . . 120.7(3) ?
C17 C16 H16 . . 119.6 ?
C16 C17 H17 . . 119.9 ?
C16 C17 C18 . . 120.3(3) ?
C18 C17 H17 . . 119.9 ?
C13 C18 C17 . . 118.5(3) ?
C13 C18 H18 . . 120.8 ?
C17 C18 H18 . . 120.8 ?
C19 S2 C25 . . 106.56(11) ?
C19 S2 C31 . . 100.63(11) ?
C31 S2 C25 . . 106.16(12) ?
C20 C19 S2 . . 123.8(2) ?
C24 C19 S2 . . 113.91(17) ?
C24 C19 C20 . . 122.2(2) ?
C19 C20 H20 . . 121.0 ?
C21 C20 C19 . . 118.0(2) ?
C21 C20 H20 . . 121.0 ?
C20 C21 H21 . . 119.7 ?
C22 C21 C20 . . 120.5(2) ?
C22 C21 H21 . . 119.7 ?
C21 C22 H22 . . 119.7 ?
C21 C22 C23 . . 120.6(2) ?
C23 C22 H22 . . 119.7 ?
C22 C23 H23 . . 120.0 ?
C24 C23 C22 . . 120.0(3) ?
C24 C23 H23 . . 120.0 ?
C19 C24 H24 . . 120.7 ?
C23 C24 C19 . . 118.6(2) ?
C23 C24 H24 . . 120.7 ?
C26 C25 S2 . . 122.9(2) ?
C26 C25 C30 . . 122.1(3) ?
C30 C25 S2 . . 114.9(2) ?
C25 C26 H26 . . 121.0 ?
C25 C26 C27 . . 118.0(3) ?
C27 C26 H26 . . 121.0 ?
C26 C27 H27 . . 119.7 ?
C28 C27 C26 . . 120.5(3) ?
C28 C27 H27 . . 119.7 ?
C27 C28 H28 . . 119.8 ?
C27 C28 C29 . . 120.4(3) ?
C29 C28 H28 . . 119.8 ?
C28 C29 H29 . . 120.0 ?
C28 C29 C30 . . 120.0(3) ?
C30 C29 H29 . . 120.0 ?
C25 C30 C29 . . 118.9(3) ?
C25 C30 H30 . . 120.6 ?
C29 C30 H30 . . 120.6 ?
C32 C31 S2 . . 115.91(19) ?
C32 C31 C36 . . 122.0(2) ?
C36 C31 S2 . . 121.9(2) ?
C31 C32 H32 . . 120.7 ?
C31 C32 C33 . . 118.6(2) ?
C33 C32 H32 . . 120.7 ?
C32 C33 H33 . . 120.0 ?
C34 C33 C32 . . 120.0(3) ?
C34 C33 H33 . . 120.0 ?
C33 C34 H34 . . 119.6 ?
C33 C34 C35 . . 120.8(3) ?
C35 C34 H34 . . 119.6 ?
C34 C35 H35 . . 119.9 ?
C36 C35 C34 . . 120.1(3) ?
C36 C35 H35 . . 119.9 ?
C31 C36 H36 . . 120.7 ?
C35 C36 C31 . . 118.7(3) ?
C35 C36 H36 . . 120.7 ?
Cl1 Cd1 Cl2 . . 112.33(2) ?
Cl1 Cd1 Cl3 . . 103.71(2) ?
Cl1 Cd1 Cl4 . . 108.73(2) ?
Cl2 Cd1 Cl3 . . 113.21(2) ?
Cl2 Cd1 Cl4 . . 107.74(2) ?
Cl4 Cd1 Cl3 . . 111.05(2) ?
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 . 1.794(3) ?
C1 C2 . 1.383(4) ?
C1 C6 . 1.376(4) ?
S1 C7 . 1.784(2) ?
S1 C13 . 1.787(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.392(4) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.373(4) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.361(5) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.389(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.386(3) ?
C7 C12 . 1.388(3) ?
C8 H8 . 0.9500 ?
C8 C9 . 1.396(4) ?
C9 H9 . 0.9500 ?
C9 C10 . 1.376(4) ?
C10 H10 . 0.9500 ?
C10 C11 . 1.373(4) ?
C11 H11 . 0.9500 ?
C11 C12 . 1.387(4) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.386(4) ?
C13 C18 . 1.390(4) ?
C14 H14 . 0.9500 ?
C14 C15 . 1.378(4) ?
C15 H15 . 0.9500 ?
C15 C16 . 1.381(4) ?
C16 H16 . 0.9500 ?
C16 C17 . 1.367(4) ?
C17 H17 . 0.9500 ?
C17 C18 . 1.390(4) ?
C18 H18 . 0.9500 ?
S2 C19 . 1.788(2) ?
S2 C25 . 1.794(3) ?
S2 C31 . 1.794(2) ?
C19 C20 . 1.388(3) ?
C19 C24 . 1.388(4) ?
C20 H20 . 0.9500 ?
C20 C21 . 1.388(4) ?
C21 H21 . 0.9500 ?
C21 C22 . 1.380(4) ?
C22 H22 . 0.9500 ?
C22 C23 . 1.386(4) ?
C23 H23 . 0.9500 ?
C23 C24 . 1.384(4) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.381(4) ?
C25 C30 . 1.383(4) ?
C26 H26 . 0.9500 ?
C26 C27 . 1.399(4) ?
C27 H27 . 0.9500 ?
C27 C28 . 1.377(5) ?
C28 H28 . 0.9500 ?
C28 C29 . 1.383(4) ?
C29 H29 . 0.9500 ?
C29 C30 . 1.387(4) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.382(4) ?
C31 C36 . 1.386(4) ?
C32 H32 . 0.9500 ?
C32 C33 . 1.389(4) ?
C33 H33 . 0.9500 ?
C33 C34 . 1.373(4) ?
C34 H34 . 0.9500 ?
C34 C35 . 1.389(5) ?
C35 H35 . 0.9500 ?
C35 C36 . 1.374(4) ?
C36 H36 . 0.9500 ?
Cd1 Cl1 . 2.4386(6) ?
Cd1 Cl2 . 2.4545(6) ?
Cd1 Cl3 . 2.4653(6) ?
Cd1 Cl4 . 2.4602(6) ?
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
C2 H2 Cl3 2_546 0.95 2.65 3.561(3) 162
C5 H5 Cl4 1_555 0.95 2.81 3.453(3) 126
C11 H11 Cl1 4_675 0.95 2.65 3.512(3) 150
C18 H18 Cl2 2_546 0.95 2.73 3.593(3) 152
C21 H21 Cl2 1_655 0.95 2.80 3.559(3) 137
C23 H23 Cl1 2_546 0.95 2.74 3.667(3) 165
C30 H30 Cl3 4_675 0.95 2.67 3.528(3) 150
C32 H32 Cl4 4_675 0.95 2.76 3.588(3) 146
C35 H35 Cl2 1_555 0.95 2.63 3.508(3) 155
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 . . . . 29.3(2) ?
C1 S1 C7 C12 . . . . -153.19(19) ?
C1 S1 C13 C14 . . . . -77.0(2) ?
C1 S1 C13 C18 . . . . 103.8(2) ?
C1 C2 C3 C4 . . . . 0.3(4) ?
S1 C1 C2 C3 . . . . -179.6(2) ?
S1 C1 C6 C5 . . . . 179.1(2) ?
S1 C7 C8 C9 . . . . 175.3(2) ?
S1 C7 C12 C11 . . . . -175.59(19) ?
S1 C13 C14 C15 . . . . -179.5(2) ?
S1 C13 C18 C17 . . . . 179.4(2) ?
C2 C1 S1 C7 . . . . 81.7(2) ?
C2 C1 S1 C13 . . . . -169.7(2) ?
C2 C1 C6 C5 . . . . -0.4(4) ?
C2 C3 C4 C5 . . . . 0.1(5) ?
C3 C4 C5 C6 . . . . -0.6(5) ?
C4 C5 C6 C1 . . . . 0.8(5) ?
C6 C1 S1 C7 . . . . -97.8(2) ?
C6 C1 S1 C13 . . . . 10.8(3) ?
C6 C1 C2 C3 . . . . -0.1(4) ?
C7 S1 C13 C14 . . . . 32.8(3) ?
C7 S1 C13 C18 . . . . -146.4(2) ?
C7 C8 C9 C10 . . . . 0.3(4) ?
C8 C7 C12 C11 . . . . 1.9(4) ?
C8 C9 C10 C11 . . . . 1.4(4) ?
C9 C10 C11 C12 . . . . -1.5(4) ?
C10 C11 C12 C7 . . . . -0.1(4) ?
C12 C7 C8 C9 . . . . -2.0(4) ?
C13 S1 C7 C8 . . . . -80.7(2) ?
C13 S1 C7 C12 . . . . 96.8(2) ?
C13 C14 C15 C16 . . . . 0.5(4) ?
C14 C13 C18 C17 . . . . 0.2(4) ?
C14 C15 C16 C17 . . . . -0.3(5) ?
C15 C16 C17 C18 . . . . 0.0(5) ?
C16 C17 C18 C13 . . . . 0.0(5) ?
C18 C13 C14 C15 . . . . -0.4(4) ?
S2 C19 C20 C21 . . . . 173.1(2) ?
S2 C19 C24 C23 . . . . -173.0(2) ?
S2 C25 C26 C27 . . . . -178.4(2) ?
S2 C25 C30 C29 . . . . 178.7(2) ?
S2 C31 C32 C33 . . . . 176.4(2) ?
S2 C31 C36 C35 . . . . -176.6(2) ?
C19 S2 C25 C26 . . . . -74.1(2) ?
C19 S2 C25 C30 . . . . 107.8(2) ?
C19 S2 C31 C32 . . . . -141.6(2) ?
C19 S2 C31 C36 . . . . 33.6(3) ?
C19 C20 C21 C22 . . . . 0.2(4) ?
C20 C19 C24 C23 . . . . 3.5(4) ?
C20 C21 C22 C23 . . . . 2.2(4) ?
C21 C22 C23 C24 . . . . -1.8(4) ?
C22 C23 C24 C19 . . . . -1.0(4) ?
C24 C19 C20 C21 . . . . -3.2(4) ?
C25 S2 C19 C20 . . . . 12.6(2) ?
C25 S2 C19 C24 . . . . -170.83(19) ?
C25 S2 C31 C32 . . . . 107.5(2) ?
C25 S2 C31 C36 . . . . -77.3(2) ?
C25 C26 C27 C28 . . . . -0.4(5) ?
C26 C25 C30 C29 . . . . 0.6(4) ?
C26 C27 C28 C29 . . . . 1.2(5) ?
C27 C28 C29 C30 . . . . -1.1(5) ?
C28 C29 C30 C25 . . . . 0.2(4) ?
C30 C25 C26 C27 . . . . -0.5(4) ?
C31 S2 C19 C20 . . . . -97.9(2) ?
C31 S2 C19 C24 . . . . 78.6(2) ?
C31 S2 C25 C26 . . . . 32.5(3) ?
C31 S2 C25 C30 . . . . -145.5(2) ?
C31 C32 C33 C34 . . . . -0.2(4) ?
C32 C31 C36 C35 . . . . -1.7(4) ?
C32 C33 C34 C35 . . . . -0.3(4) ?
C33 C34 C35 C36 . . . . -0.2(5) ?
C34 C35 C36 C31 . . . . 1.2(5) ?
C36 C31 C32 C33 . . . . 1.2(4) ?