#------------------------------------------------------------------------------
#$Date: 2026-10-02 23:15:05 +0200 (Fri, 02 Oct 2026) $
#$Revision: 306943 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023591.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_2023591
loop_
_publ_author_name
'Sch\"aper, Kai'
'Knorr, Michael'
'Strohmann, Carsten'
_publ_section_title
;
Crystal structure and Hirshfeld analysis of
di-\m-bromido-bis[(1-{[dimethyl(phenylthiomethyl)silyl]methyl}piperidine-\k2
N,S)copper(I)] and
di-\m-iodido-bis[(1-{[dimethyl(phenylthiomethyl)silyl]methyl}piperidine-\k2
N,S)copper(I)]
;
_journal_issue 11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989026009862
_journal_volume 82
_journal_year 2026
_chemical_formula_iupac '[Cu2 I2 (C15 H25 N S Si)2]'
_chemical_formula_moiety 'C30 H50 Cu2 I2 N2 S2 Si2'
_chemical_formula_sum 'C30 H50 Cu2 I2 N2 S2 Si2'
_chemical_formula_weight 939.90
_chemical_name_systematic
Di-\m-bromido-bis[(1-{[dimethyl(phenylthiomethyl)silyl]methyl}piperidine-\k^2^N,S)copper(I)]
_space_group_crystal_system triclinic
_space_group_IT_number 2
_space_group_name_Hall '-P 1'
_space_group_name_H-M_alt 'P -1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_audit_creation_method
;
Olex2 1.5
(compiled 2026.05.24 svn.rec792b02 for OlexSys, GUI svn.r7575)
;
_cell_angle_alpha 74.788(4)
_cell_angle_beta 74.367(4)
_cell_angle_gamma 73.590(4)
_cell_formula_units_Z 1
_cell_length_a 9.9789(4)
_cell_length_b 10.0149(4)
_cell_length_c 10.1038(5)
_cell_measurement_reflns_used 4665
_cell_measurement_temperature 173
_cell_measurement_theta_max 29.0100
_cell_measurement_theta_min 2.6540
_cell_volume 913.63(7)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), OLEX2 (Dolomanov et
al., 2009),
CrystalExplorer21 (Spackman et al. 2021)
;
_computing_publication_material
;
publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 173.00
_diffrn_detector 'CCD plate'
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Sapphire3'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0241
_diffrn_reflns_av_unetI/netI 0.0280
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 13
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 13850
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 29.181
_diffrn_reflns_theta_min 2.164
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 3.056
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.86608
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro, Agilent, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.708
_exptl_crystal_description block
_exptl_crystal_F_000 468
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.515
_refine_diff_density_min -0.369
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.068
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 183
_refine_ls_number_reflns 4322
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.068
_refine_ls_R_factor_all 0.0237
_refine_ls_R_factor_gt 0.0206
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.3459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0441
_refine_ls_wR_factor_ref 0.0459
_reflns_number_gt 4000
_reflns_number_total 4322
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2050.cif
_cod_data_source_block 2a
_cod_original_cell_volume 913.64(7)
_cod_database_code 2023591
_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_hkl_file
;
1 1 0 39354.8 706.894 6
-1 -1 0 41149.5 872.251 8
-1 -1 0 39933.3 901.744 10
-1 -1 0 41078.1 727.082 6
-1 -1 0 40486.0 873.117 1
2 2 0 2381.70 262.060 6
-2 -2 0 2445.01 346.610 10
-2 -2 0 3891.09 421.488 9
2 2 0 2180.81 296.588 8
-2 -2 0 2426.47 265.063 6
-2 -2 0 2919.03 348.540 1
-2 -2 0 2255.63 308.030 8
2 2 0 2533.84 337.068 10
2 2 0 2104.84 274.488 1
-3 -3 0 178189. 3345.04 10
3 3 0 165221. 3208.75 10
-3 -3 0 168647. 2593.91 6
3 3 0 161188. 3080.91 8
-3 -3 0 173803. 3149.43 8
-3 -3 0 170292. 3288.33 9
3 3 0 169638. 3140.06 1
-3 -3 0 164562. 3007.19 5
-3 -3 0 175766. 3210.43 1
3 3 0 158663. 2464.91 6
4 4 0 354831. 5270.41 1
-4 -4 0 350596. 5106.71 5
4 4 0 346279. 5406.89 10
4 4 0 346043. 4169.66 6
-4 -4 0 355048. 4352.80 6
4 4 0 334339. 5171.00 8
5 5 0 19881.8 1470.48 10
5 5 0 18086.0 1345.97 8
-5 -5 0 21067.9 1421.75 5
-5 -5 0 19414.3 1149.85 6
5 5 0 17651.8 1056.96 6
5 5 0 19145.8 1384.91 1
6 6 0 15371.3 1425.80 10
-6 -6 0 14593.8 1305.55 5
-6 -6 0 15802.6 1143.35 6
6 6 0 15520.4 1398.77 1
6 6 0 15938.6 1427.19 8
7 7 0 39383.8 2439.02 8
-7 -7 0 37895.6 2322.12 5
-7 -7 0 42272.6 1997.51 6
7 7 0 35708.5 2336.00 1
7 7 0 39355.2 2495.99 10
8 8 0 68683.7 3491.42 1
8 8 0 70200.9 3566.86 8
8 8 0 67192.9 3576.71 10
-8 -8 0 70449.4 3405.86 5
9 9 0 2668.20 798.139 1
9 9 0 2852.83 815.629 10
-9 -9 0 4057.44 922.745 5
-10 -10 0 4393.50 948.300 5
9 10 0-571.746 432.645 10
9 10 0 285.935 517.840 1
-9 -10 0 41.6551 410.586 5
8 9 0 36427.0 2688.02 10
8 9 0 31651.3 2519.52 1
-8 -9 0 39640.1 2730.13 5
7 8 0 144977. 4749.75 8
7 8 0 140538. 4878.56 1
-7 -8 0 157450. 4159.26 6
7 8 0 136568. 4801.26 10
-7 -8 0 147545. 4901.74 5
-6 -7 0 43663.4 2428.54 5
-6 -7 0 48124.2 2161.83 6
6 7 0 43601.7 2498.55 1
6 7 0 46505.4 2559.64 10
6 7 0 43460.9 2396.14 8
-5 -6 0 2157.10 445.942 6
-5 -6 0 1991.47 505.082 5
5 6 0 2742.11 623.391 1
5 6 0 2637.02 584.353 10
5 6 0 2263.07 524.901 8
4 5 0 212860. 4393.40 10
-4 -5 0 213944. 4465.75 5
4 5 0 204998. 3676.14 6
4 5 0 206353. 4459.37 1
-4 -5 0 213749. 3831.72 6
4 5 0 210222. 4183.94 8
3 4 0 439753. 5729.73 1
-3 -4 0 469191. 5310.12 8
3 4 0 421046. 5375.97 10
-3 -4 0 430967. 4853.99 6
3 4 0 430866. 5148.60 8
-3 -4 0 440357. 5639.38 5
-3 -4 0 465405. 5661.67 10
3 4 0 426223. 4778.77 6
-2 -3 0 312087. 4102.58 1
-2 -3 0 305991. 3800.99 10
2 3 0 300818. 4015.44 1
-2 -3 0 300854. 3502.37 8
2 3 0 298740. 3515.25 8
-2 -3 0 294448. 3966.51 5
-2 -3 0 300877. 3534.62 6
2 3 0 292364. 3468.67 6
2 3 0 290399. 1891.80 4
2 3 0 292245. 3710.73 10
-1 -2 0 4424.39 347.173 10
-1 -2 0 5014.56 428.459 5
1 2 0 4542.63 316.599 8
1 2 0 4597.16 360.493 10
-1 -2 0 4496.71 323.040 8
-1 -2 0 5025.51 384.938 6
1 2 0 4142.61 357.125 6
-1 -2 0 6228.66 474.893 1
1 2 0 4809.31 406.162 1
1 2 0 4716.88 251.199 4
0 1 0 493959. 2895.45 6
0 -1 0 512138. 2802.04 1
1 0 0 287625. 2073.91 3
-1 0 0 284743. 2110.81 8
-1 0 0 282765. 2150.93 10
-2 -1 0 6735.11 493.266 8
-2 -1 0 6521.92 473.425 9
-2 -1 0 6955.55 412.505 1
2 1 0 6951.23 506.312 10
-2 -1 0 7346.53 530.820 10
2 1 0 7618.65 420.638 1
-2 -1 0 6979.05 347.511 6
2 1 0 6302.20 482.293 8
2 1 0 7250.59 492.313 9
-2 -1 0 7850.74 311.474 4
3 2 0 14842.1 806.914 1
-3 -2 0 14827.0 652.500 6
3 2 0 14642.8 898.761 9
3 2 0 14518.5 904.502 10
-3 -2 0 15798.2 835.201 1
-3 -2 0 16205.3 938.248 9
-3 -2 0 16826.0 964.786 8
3 2 0 15083.5 909.188 8
-3 -2 0 16047.9 965.096 10
4 3 0 109982. 2638.43 1
-4 -3 0 110649. 2516.43 5
4 3 0 109951. 2874.02 8
4 3 0 108252. 2930.91 10
-4 -3 0 113060. 2184.72 6
-4 -3 0 121341. 2778.23 1
5 4 0 14376.0 1100.54 1
-5 -4 0 14984.4 912.857 6
-5 -4 0 14806.2 1079.67 5
5 4 0 14744.0 1220.65 10
5 4 0 15680.6 1251.98 8
6 5 0 78044.4 3111.14 8
6 5 0 80142.8 2910.19 1
-6 -5 0 87913.9 2459.45 6
-6 -5 0 87764.8 2922.65 5
6 5 0 79878.1 3158.69 10
7 6 0 3186.18 671.428 1
-7 -6 0 3356.71 530.671 6
7 6 0 3492.66 724.853 8
7 6 0 3183.35 682.348 10
-7 -6 0 3106.88 639.256 5
8 7 0 13.2191 339.207 10
-8 -7 0-207.885 336.160 5
8 7 0 461.372 297.362 1
9 8 0 112.880 272.952 1
9 8 0 222.340 291.761 8
9 8 0 233.784 410.632 10
-9 -8 0 223.323 250.799 5
10 9 0 14194.4 1817.07 10
-10 -9 0 17001.6 1812.18 5
9 11 0 8788.76 1488.59 10
8 10 0 14492.9 1810.25 1
-8 -10 0 12458.9 1603.41 5
8 10 0 13974.2 1713.63 10
7 9 0 98239.6 4354.19 1
-7 -9 0 109032. 3711.04 6
-7 -9 0 100301. 4323.83 5
7 9 0 94273.5 4079.94 10
6 8 0 120378. 4003.54 8
6 8 0 114953. 4141.81 10
-6 -8 0 116901. 4317.59 5
-6 -8 0 122634. 3742.04 6
6 8 0 116925. 4400.66 1
5 7 0 5181.15 817.925 10
-5 -7 0 8184.62 915.560 6
5 7 0 7314.03 1044.76 1
5 7 0 8325.29 984.839 8
-5 -7 0 6284.75 933.142 5
-4 -6 0 29749.4 1815.98 5
4 6 0 29967.7 1710.25 10
-4 -6 0 31299.9 1624.30 6
4 6 0 31707.3 1670.71 8
4 6 0 28879.3 1828.08 1
3 5 0 194458. 2086.01 4
3 5 0 206235. 3930.28 10
-3 -5 0 203284. 4290.08 5
3 5 0 199231. 3622.70 8
-3 -5 0 207281. 3825.36 6
3 5 0 214097. 4443.80 1
-3 -5 0 211940. 3692.83 8
-2 -4 0 165826. 3413.54 5
2 4 0 159466. 2037.39 4
-2 -4 0 165210. 2705.43 8
2 4 0 161143. 2692.83 8
2 4 0 163194. 2967.93 10
2 4 0 161644. 3398.37 1
-2 -4 0 166568. 3077.94 6
2 4 0 161919. 3068.83 6
-2 -4 0 171396. 3030.71 10
-1 -3 0 143222. 2704.11 5
-1 -3 0 147928. 2716.65 1
1 3 0 142436. 2174.20 10
-1 -3 0 145894. 2198.76 10
1 3 0 141399. 2681.63 1
1 3 0 141192. 2541.06 6
-1 -3 0 140510. 2513.66 6
1 3 0 144407. 1898.68 8
-1 -3 0 145563. 1883.13 8
1 3 0 141294. 1951.56 4
0 -2 0 193875. 2511.03 5
0 2 0 194436. 1728.45 10
0 -2 0 193533. 2458.21 1
0 2 0 193648. 2439.34 1
0 2 0 194663. 2606.80 6
-1 1 0 154146. 1694.91 2
-1 1 0 145302. 1358.41 8
1 -1 0 147118. 1655.86 2
1 -1 0 150151. 1359.85 8
1 -1 0 146188. 1496.76 5
-1 1 0 148565. 1788.28 7
-1 1 0 147279. 1501.15 5
1 -1 0 146207. 1776.95 7
2 0 0 14112.4 659.925 9
-2 0 0 13634.8 664.680 9
-2 0 0 14401.3 670.489 10
2 0 0 13850.3 674.168 10
2 0 0 14009.3 436.651 7
-2 0 0 13633.9 661.961 8
-2 0 0 14238.6 451.216 7
-2 0 0 14016.1 655.219 3
2 0 0 14752.0 677.671 8
2 0 0 14169.0 644.467 3
-3 -1 0 55734.0 1626.95 9
3 1 0 56229.4 1682.64 8
3 1 0 54725.0 1624.46 9
-3 -1 0 59118.0 1769.73 10
-3 -1 0 55894.9 990.340 7
-3 -1 0 55791.7 1207.94 4
-3 -1 0 53044.4 1657.66 8
3 1 0 53770.3 1674.94 10
-3 -1 0 57247.9 1308.89 1
4 2 0 36114.3 1336.30 1
-4 -2 0 37651.9 1129.66 6
-4 -2 0 37870.4 956.814 4
-4 -2 0 39092.0 1376.95 1
4 2 0 35642.1 1547.95 9
4 2 0 37283.6 1654.72 10
4 2 0 34527.1 1574.30 8
5 3 0 1701.89 462.031 8
-5 -3 0 2580.98 227.049 4
5 3 0 2181.47 477.124 10
5 3 0 2568.14 502.354 9
-5 -3 0 1588.99 305.556 5
5 3 0 1532.05 326.504 1
-5 -3 0 1685.78 286.725 6
-6 -4 0 13336.4 1028.22 5
-6 -4 0 12682.2 871.548 6
6 4 0 13371.1 1288.92 10
6 4 0 12137.2 1050.64 1
6 4 0 12088.2 1213.57 8
-7 -5 0 33909.8 1838.37 5
7 5 0 29314.5 1830.65 1
7 5 0 30764.0 2117.46 8
-7 -5 0 32954.6 1540.38 6
7 5 0 32543.2 2181.92 10
8 6 0 19880.9 1645.65 1
-8 -6 0 19792.1 1545.15 5
8 6 0 21917.4 1931.62 8
8 6 0 20008.1 1880.56 10
-8 -6 0 22502.6 1376.99 6
9 7 0 52426.7 3224.92 8
-9 -7 0 51271.9 2715.29 5
9 7 0 49750.0 3193.95 10
10 8 0 7525.10 1348.68 10
10 8 0 8202.11 1368.67 8
8 11 0 35128.7 2745.13 10
-8 -11 0 41331.9 3152.69 5
-7 -10 0 81.5720 343.251 5
7 10 0-178.777 340.345 1
7 10 0 343.021 196.527 10
6 9 0 43586.7 2596.07 10
6 9 0 36785.9 2629.29 1
-6 -9 0 45310.6 2853.62 5
-5 -8 0 24565.6 1689.95 6
5 8 0 22404.1 1708.11 10
5 8 0 23072.0 1921.17 1
5 8 0 21731.0 1570.74 8
-5 -8 0 22949.9 1879.75 5
4 7 0 182354. 4377.14 10
-4 -7 0 192509. 5012.10 5
4 7 0 181696. 2212.68 4
4 7 0 191716. 5050.17 1
-4 -7 0 196388. 4468.02 6
4 7 0 183600. 4093.26 8
-3 -6 0 1722.25 396.571 6
3 6 0 1476.41 347.090 10
3 6 0 1291.32 453.771 1
3 6 0 1336.27 309.028 8
-3 -6 0 1611.63 422.753 5
3 6 0 1807.25 259.922 4
-2 -5 0 9023.70 899.790 5
-2 -5 0 10374.2 696.131 8
2 5 0 9978.78 626.443 4
2 5 0 10276.3 965.423 1
2 5 0 8920.44 661.121 8
-2 -5 0 8730.33 806.415 6
2 5 0 10368.4 796.723 10
-2 -5 0 10266.7 791.937 10
-1 -4 0 12828.7 948.543 5
-1 -4 0 12350.3 885.233 6
1 4 0 12103.7 699.274 10
1 4 0 11833.5 572.602 8
-1 -4 0 12785.7 720.854 10
-1 -4 0 12273.1 573.076 8
1 4 0 12540.8 912.993 1
1 4 0 13409.0 745.809 4
1 4 0 13955.4 950.732 6
0 -3 0 86157.5 2016.64 1
0 -3 0 84502.8 2051.96 5
0 3 0 84381.9 1857.29 4
0 3 0 89705.8 2156.92 6
0 3 0 85449.5 1402.80 10
0 -3 0 90602.3 2169.16 7
0 3 0 87655.9 2026.44 1
1 -2 0 12491.2 636.864 5
1 -2 0 12574.0 699.493 7
-1 2 0 12198.6 623.347 5
-1 2 0 11987.2 601.177 1
1 -2 0 11895.4 545.278 2
2 -1 0 70756.6 1647.39 9
2 -1 0 68757.8 1002.38 5
-2 1 0 68482.8 1366.52 7
-2 1 0 66865.6 1438.23 10
-2 1 0 68434.7 1620.65 3
-2 1 0 69632.2 1552.64 2
-2 1 0 70081.2 1651.57 9
2 -1 0 71282.0 1663.55 3
2 -1 0 65660.9 1372.95 8
2 -1 0 64731.3 1329.37 7
-2 1 0 70715.4 1413.81 8
-2 1 0 68354.2 1020.47 5
-3 0 0 9939.99 689.889 8
-3 0 0 6295.86 554.258 3
3 0 0 5908.30 544.825 10
-3 0 0 6167.34 557.946 9
3 0 0 6527.34 358.122 7
3 0 0 6231.55 519.183 3
-3 0 0 6451.48 370.652 7
-3 0 0 6969.45 524.372 4
-3 0 0 5993.57 545.629 10
3 0 0 5972.53 549.405 8
3 0 0 6307.13 571.089 9
-4 -1 0 1594.61 246.814 1
4 1 0 1629.87 358.645 9
4 1 0 1465.87 409.457 8
-4 -1 0 1577.20 199.652 7
-4 -1 0 1713.50 285.410 4
4 1 0 1353.07 323.407 10
-4 -1 0 2308.49 399.869 3
-5 -2 0 61719.9 1863.01 1
5 2 0 61767.5 2365.34 8
5 2 0 57898.4 2301.27 10
5 2 0 57982.2 2211.99 9
-5 -2 0 59510.6 1319.53 7
-5 -2 0 60770.4 1622.62 6
-5 -2 0 61590.3 1522.05 4
-6 -3 0 316978. 3602.82 7
-6 -3 0 320818. 4459.70 5
-6 -3 0 326221. 4130.99 6
-6 -3 0 324218. 3298.85 4
6 3 0 327535. 5902.73 9
6 3 0 319312. 6049.75 10
6 3 0 321656. 6011.05 8
-7 -4 0 4881.66 336.682 4
7 4 0 5261.93 855.338 10
-7 -4 0 4975.05 517.473 7
-7 -4 0 5142.62 643.154 5
-7 -4 0 5967.18 628.935 6
7 4 0 4595.83 798.749 8
-8 -5 0 22268.3 1503.25 5
-8 -5 0 22869.8 1332.64 6
8 5 0 19919.1 1837.01 10
8 5 0 22339.5 1913.03 8
-8 -5 0 22002.6 1200.86 7
9 6 0 88880.3 4165.41 10
-9 -6 0 95713.3 3429.43 5
9 6 0 94543.9 4268.37 8
10 7 0 115504. 5122.12 10
10 7 0 116565. 5099.52 8
7 11 0 21954.1 2303.71 1
-7 -11 0 23825.0 2380.23 5
-6 -10 0 3546.99 820.156 5
6 10 0 4864.62 901.270 10
6 10 0 3369.48 860.479 1
-5 -9 0 8179.79 1215.29 5
5 9 0 8558.09 1076.47 10
5 9 0 8579.61 1271.10 1
4 8 0 696.744 348.238 1
-4 -8 0 167.145 252.871 5
4 8 0 753.186 303.388 10
3 7 0 27927.4 1917.45 1
-3 -7 0 29512.7 1769.41 6
-3 -7 0 25744.0 1850.64 5
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10 1 10 31212.6 2798.50 8
8 -2 10 34396.7 2720.85 8
9 -1 10 23434.0 2322.76 8
10 0 10 972.182 392.691 8
0 -9 -11 1706.50 728.562 6
0 -8 -11 39036.9 3017.01 6
-1 -9 -11 5610.91 1237.64 6
-5 2 11 6323.54 1253.44 3
4 -3 -11 32803.0 2772.94 10
-2 5 11 572.597 438.057 7
2 -5 -11-249.704 275.415 2
-1 6 11 4808.78 1131.34 7
1 -6 -11 3346.47 844.784 2
0 -7 -11 34486.5 2738.31 6
0 7 11 36226.4 2959.23 7
-1 -8 -11 28827.1 2637.86 6
1 8 11 27008.5 2565.15 7
-2 -9 -11 800.253 367.772 6
-5 1 11-21.8859 226.399 3
4 -2 -11 6027.90 1228.49 10
4 -2 -11 6136.09 1210.23 2
3 -3 -11 38982.5 2900.87 10
3 -3 -11 39022.5 3026.96 2
2 -4 -11 50478.4 3171.22 10
2 -4 -11 49278.9 3367.15 2
-2 4 11 47766.4 3346.90 7
-1 5 11-71.6002 248.525 7
1 -5 -11 433.147 274.054 2
0 6 11 581.456 268.615 7
0 -6 -11 1545.95 608.359 6
-1 -7 -11 29464.4 2547.08 6
1 7 11 27174.5 2510.97 7
2 8 11 4676.40 1068.71 7
-2 -8 -11 7057.26 1295.52 6
3 9 11-54.9283 402.159 7
-3 -9 -11 107.194 399.972 6
4 10 11 1425.31 541.820 7
4 10 11 2648.51 837.135 8
-4 1 11 9682.41 1390.91 3
4 -1 -11 8032.42 1374.00 2
4 -1 -11 8813.05 1519.79 10
3 -2 -11 3755.12 923.936 10
3 -2 -11 4503.72 979.029 2
-3 2 11 2977.58 918.530 7
2 -3 -11 22587.5 2193.71 10
2 -3 -11 17280.3 1937.75 2
-2 3 11 20347.8 2195.56 7
-1 4 11-624.946 469.980 7
1 -4 -11 284.405 308.853 2
0 -5 -11 22726.4 2034.29 6
0 -5 -11 22454.9 1982.04 10
0 5 11 26873.3 2426.85 7
1 6 11 7482.72 1283.47 7
-1 -6 -11 7515.20 1235.77 6
2 7 11 946.518 463.226 7
-2 -7 -11 1058.16 437.238 6
3 8 11 282.545 306.773 7
-3 -8 -11 275.604 396.446 6
-4 -9 -11 44242.9 3370.77 6
4 9 11 38145.6 2956.72 7
5 10 11 508.210 498.466 7
5 10 11-384.456 430.204 8
-4 0 11 5100.39 1048.33 3
3 -1 -11 14358.1 1891.25 10
3 -1 -11 13224.7 1658.44 2
-3 1 11 16178.4 1960.02 7
2 -2 -11 28.0686 311.298 10
2 -2 -11-287.112 477.207 2
-2 2 11 1024.78 477.838 7
1 -3 -11 231.999 319.829 10
1 -3 -11-52.2113 204.705 2
-1 3 11 587.485 347.043 7
0 -4 -11 1136.31 509.508 10
0 4 11 1909.22 669.730 7
1 5 11 8305.12 1328.84 7
-1 -5 -11 7154.88 1135.56 10
-1 -5 -11 6001.47 1068.59 6
-2 -6 -11 13143.0 1645.43 6
-2 -6 -11 16526.5 1669.79 10
2 6 11 14541.2 1746.61 7
-3 -7 -11 17163.1 1949.19 6
3 7 11 15951.2 1827.38 7
4 8 11 1950.26 733.478 7
-4 -8 -11 1912.93 619.400 6
-5 -9 -11 16201.5 2075.72 6
5 9 11 15566.5 1869.51 8
5 9 11 15868.5 1828.49 7
6 10 11 21732.5 2237.66 8
-4 -1 11 12214.2 1635.44 3
3 0 -11 12416.5 1804.88 10
3 0 -11 8991.03 1339.56 2
-3 0 11 10364.8 1394.35 3
2 -1 -11 1676.77 674.535 10
2 -1 -11 2411.64 673.308 2
-2 1 11 2985.79 765.154 7
1 -2 -11 5047.33 1033.40 10
1 -2 -11 5038.38 1016.47 2
-1 2 11 6749.18 1180.46 7
0 -3 -11 76412.6 3921.83 10
0 3 11 78257.9 4005.72 7
-1 -4 -11 18204.2 1784.94 6
-1 -4 -11 18780.8 1876.83 10
1 4 11 17626.9 1868.77 7
2 5 11 9964.78 1400.54 7
-2 -5 -11 12521.9 1527.91 6
-2 -5 -11 11412.1 1434.18 10
-3 -6 -11 50996.6 3260.90 6
3 6 11 55291.1 3306.44 7
-4 -7 -11 43964.1 3175.26 6
4 7 11 47699.1 3058.35 7
5 8 11 4735.01 962.642 7
-5 -8 -11 4557.58 1081.56 6
6 9 11 6231.38 1163.89 7
6 9 11 6660.88 1250.79 8
-4 -2 11 40534.5 3012.99 3
-3 -1 11 6326.26 1151.47 3
2 0 -11-481.444 412.062 10
2 0 -11-173.320 349.624 2
-2 0 11 474.165 351.697 7
1 -1 -11 25077.7 2376.35 10
1 -1 -11 25384.6 2134.33 2
-1 1 11 22631.1 2216.70 7
0 -2 -11 134500. 5333.66 10
0 -2 -11 124426. 4685.46 2
0 2 11 126657. 5104.38 7
-1 -3 -11 18619.0 1736.30 6
-1 -3 -11 18103.4 1894.27 10
1 3 11 17669.6 1884.34 7
-2 -4 -11-319.026 331.209 6
2 4 11 757.216 349.968 7
-3 -5 -11 52504.1 3202.37 6
3 5 11 54992.7 3224.54 7
-4 -6 -11 74942.5 4037.28 6
4 6 11 75442.3 3767.64 7
5 7 11 10446.1 1387.38 7
-5 -7 -11 12476.9 1685.13 6
6 8 11 3584.26 765.249 7
-6 -8 -11 3767.25 993.787 6
6 8 11 4043.29 995.560 8
7 9 11 22394.1 2326.46 8
2 1 -11 19980.3 2284.22 10
-2 -1 11 19762.1 2181.17 7
1 0 -11 1979.70 579.973 2
-1 0 11 936.018 538.159 7
0 -1 -11 42770.2 3080.21 10
0 -1 -11 45056.2 2746.78 2
0 1 11 41083.7 2910.88 7
-1 -2 -11 82842.7 3530.07 6
-1 -2 -11 84638.1 4209.75 10
1 2 11 78877.0 3938.28 7
-2 -3 -11 7561.91 1137.98 6
2 3 11 7735.15 1219.97 7
-3 -4 -11-162.054 350.077 6
3 4 11-175.613 444.795 7
-4 -5 -11 18115.5 1908.31 6
4 5 11 19753.4 1896.25 7
-5 -6 -11 19744.0 2103.44 6
5 6 11 18849.9 1835.32 7
-6 -7 -11 17508.4 2038.28 6
6 7 11 17015.1 1985.68 8
6 7 11 14587.4 1610.69 7
-7 -8 -11 1163.80 688.204 6
7 8 11-639.234 401.513 8
1 1 -11 29427.6 2742.34 10
-1 -1 11 27491.9 2519.41 7
0 0 -11 201.069 357.990 10
0 0 -11-90.4775 187.605 2
-1 -1 -11 36930.2 2835.80 10
1 1 11 30547.8 2466.85 7
-2 -2 -11 2456.58 681.193 6
2 2 11 2834.57 748.354 7
-3 -3 -11 36030.7 2536.51 6
3 3 11 40735.4 2698.70 7
-4 -4 -11 176.789 286.081 6
4 4 11-32.4484 220.211 7
5 5 11 667.176 350.839 7
-5 -5 -11 371.225 437.289 6
6 6 11 359.429 250.561 7
-6 -6 -11-293.944 649.915 6
-7 -7 -11 12236.6 1699.98 6
7 7 11 12165.5 1697.41 8
1 2 -11 25257.3 2588.40 10
-1 -2 11 26816.1 2503.48 7
0 1 -11 9285.03 1544.25 10
0 -1 11 8069.89 1326.23 7
-1 0 -11 1103.96 602.224 10
-1 0 -11 813.806 366.439 2
1 0 11 670.446 259.899 7
-2 -1 -11 5663.48 971.016 6
2 1 11 2980.25 779.225 7
-3 -2 -11-142.270 367.800 6
3 2 11 328.190 248.150 7
-4 -3 -11 7164.31 1159.29 6
4 3 11 7531.98 1132.99 7
-5 -4 -11 18057.4 1884.84 6
5 4 11 16388.4 1660.44 7
-6 -5 -11 28857.3 2496.90 6
6 5 11 30011.3 2181.60 7
-7 -6 -11 1094.39 556.404 6
7 6 11 579.281 483.757 8
-8 -7 -11 204.362 338.768 6
8 7 11-104.532 272.131 8
0 2 -11 2497.27 901.755 10
0 -2 11 1966.76 729.355 7
-1 1 -11 7355.35 1330.73 10
1 -1 11 5130.57 1019.28 7
-2 0 -11 23306.7 1885.10 6
-2 0 -11 25046.2 2430.26 10
2 0 11 28297.6 2360.01 7
-3 -1 -11 51991.9 2942.70 6
3 1 11 52789.9 3116.92 7
-4 -2 -11 2238.83 630.355 6
4 2 11 1751.40 568.069 7
-5 -3 -11 8471.03 1318.90 6
5 3 11 9942.03 1275.08 7
-6 -4 -11 41180.1 2953.43 6
6 4 11 43285.7 2597.58 7
-7 -5 -11 60810.3 3707.83 6
7 5 11 60308.9 3755.40 8
-8 -6 -11 1197.81 466.188 6
8 6 11 849.250 506.408 8
-1 2 -11 8938.75 1502.56 10
1 -2 11 7211.13 1262.97 7
-2 1 -11 2160.08 740.243 10
2 -1 11 2153.89 629.908 7
-3 0 -11 64859.1 3278.64 6
3 0 11 66966.0 3572.77 7
-4 -1 -11 27619.0 2217.85 6
4 1 11 27682.3 2220.29 7
-5 -2 -11 28170.0 2314.05 6
5 2 11 30996.5 2274.75 7
-6 -3 -11 16409.8 1855.15 6
6 3 11 16884.8 1640.26 7
-7 -4 -11 88203.2 4403.71 6
7 4 11 81896.3 4374.63 8
-8 -5 -11 18740.6 2115.41 6
8 5 11 15032.5 1926.11 8
-1 3 -11 37332.1 3164.59 10
1 -3 11 34447.9 2856.87 7
-2 2 -11 12761.2 1805.33 10
2 -2 11 12173.1 1638.75 7
-3 1 -11 6393.83 1033.21 6
3 -1 11 5547.48 1059.34 7
-4 0 -11 41396.2 2728.76 6
4 0 11 41195.5 2759.17 7
-5 -1 -11 114788. 4671.60 6
5 1 11 110758. 4352.02 7
-6 -2 -11 7867.77 1303.17 6
6 2 11 10225.0 1282.67 7
-7 -3 -11 20424.1 2108.58 6
7 3 11 19031.2 2089.06 8
-8 -4 -11 10673.4 1574.22 6
8 4 11 12288.9 1741.26 8
-2 3 -11 30574.1 2865.50 10
2 -3 11 30964.8 2680.60 7
-3 2 -11 22050.5 1949.52 6
3 -2 11 24079.0 2269.05 7
-4 1 -11 26944.6 2231.04 6
4 -1 11 24498.9 2194.19 7
-5 0 -11 10746.9 1455.15 6
5 0 11 10310.9 1359.14 7
-6 -1 -11 34478.0 2656.52 6
6 1 11 34092.4 2372.07 7
-7 -2 -11 2111.50 690.022 6
7 2 11 979.074 547.265 8
-8 -3 -11 886.621 556.866 6
8 3 11 1520.20 593.780 8
-3 3 -11 15550.9 2014.77 10
3 -3 11 16929.8 1971.56 7
-4 2 -11 2202.58 693.270 4
4 -2 11 2799.10 775.343 7
-5 1 -11 14145.9 1684.30 6
-5 1 -11 14077.7 1822.94 4
5 -1 11 15554.1 1750.77 7
-6 0 -11-109.306 442.508 6
-6 0 -11 181.258 300.662 4
6 0 11 189.990 180.138 7
-7 -1 -11 5863.40 1130.66 6
7 1 11 5482.01 1160.04 8
-7 -1 -11 5795.14 1224.62 4
-8 -2 -11 1137.22 532.216 6
8 2 11 629.656 340.123 8
-8 -2 -11-71.8399 426.102 4
9 3 11 32394.2 2861.22 8
-4 3 -11 3101.51 838.811 4
4 -3 11 4624.05 1022.65 7
-5 2 -11 8012.01 1418.60 4
5 -2 11 7043.72 1187.97 7
-6 1 -11 39752.7 3138.37 4
6 -1 11 40683.9 2758.71 7
-7 0 -11 12559.0 1731.11 6
-7 0 -11 15191.2 1936.72 4
7 0 11 12471.3 1742.46 8
-8 -1 -11-621.226 540.913 6
-8 -1 -11 790.112 441.978 4
8 1 11-335.067 333.186 8
-9 -2 -11 5389.72 1186.10 4
9 2 11 5233.07 1168.94 8
5 -3 11 4979.82 1090.66 7
6 -2 11 47645.7 3115.52 7
7 -1 11 30844.6 2675.18 8
8 0 11 20804.2 2255.66 8
6 -3 11-237.203 352.890 7
7 -2 11 17345.0 2010.94 8
8 -1 11 26939.0 2538.78 8
-1 -8 -12 19291.1 2194.90 6
3 -3 -12 12607.6 1745.24 10
-1 -7 -12 8972.26 1469.91 6
-2 -8 -12 118.201 293.822 6
2 -3 -12 1053.72 545.309 10
2 -3 -12 695.085 513.228 2
1 -4 -12-162.786 468.108 10
1 -4 -12 371.865 446.224 2
1 6 12 706.357 495.297 7
-1 -6 -12 883.832 418.067 6
-2 -7 -12 16582.6 1980.02 6
2 7 12 14951.6 1930.12 7
3 8 12 2859.67 810.002 7
-3 -8 -12 5861.40 1266.17 6
3 -1 -12 1990.16 696.090 2
2 -2 -12 10168.3 1625.02 10
2 -2 -12 9328.45 1487.04 2
1 -3 -12 18429.1 2076.82 10
1 -3 -12 20087.3 2142.81 2
0 -4 -12 9355.09 1421.97 10
0 -4 -12 8178.86 1364.15 2
0 4 12 8910.37 1444.73 7
1 5 12 3226.29 932.659 7
-1 -5 -12 4011.83 934.869 10
2 6 12 5529.56 1152.53 7
-2 -6 -12 7410.85 1351.58 6
-3 -7 -12 39069.9 3069.93 6
3 7 12 40632.3 3058.92 7
4 8 12 8188.75 1373.26 7
-4 -8 -12 8903.10 1561.95 6
5 9 12 818.626 635.721 7
2 -1 -12 1928.59 620.341 2
1 -2 -12 26003.5 2514.64 10
1 -2 -12 21153.7 2115.52 2
0 -3 -12 39547.5 3018.89 10
0 -3 -12 36589.5 2765.32 2
0 3 12 34993.4 2864.11 7
-1 -4 -12 9280.86 1420.00 10
1 4 12 10187.0 1541.44 7
2 5 12 9204.34 1410.44 7
-2 -5 -12 10460.4 1461.33 10
-2 -5 -12 9222.29 1414.86 6
-3 -6 -12 51558.9 3423.65 6
3 6 12 53646.9 3461.44 7
-4 -7 -12 28676.0 2673.56 6
4 7 12 31328.8 2623.15 7
5 8 12 6693.26 1229.21 7
1 -1 -12 2311.18 801.147 10
1 -1 -12 2056.92 636.178 2
0 -2 -12 36819.1 2948.74 10
0 -2 -12 33542.7 2601.68 2
0 2 12 35791.6 2895.08 7
-1 -3 -12 58709.3 3641.75 10
1 3 12 54510.8 3491.10 7
-2 -4 -12 21341.6 2037.47 6
-2 -4 -12 23502.6 2278.03 10
2 4 12 18856.4 2034.72 7
3 5 12 968.050 555.975 7
-3 -5 -12 704.221 403.021 6
-4 -6 -12 30954.4 2678.75 6
4 6 12 30197.6 2517.02 7
-5 -7 -12 18283.9 2147.20 6
5 7 12 20504.4 2096.56 7
0 -1 -12 2129.31 827.497 10
0 -1 -12 1524.37 556.167 2
0 1 12 683.662 267.339 7
-1 -2 -12 36758.3 2941.11 10
1 2 12 34495.3 2758.28 7
-2 -3 -12 5002.81 1044.21 10
-2 -3 -12 4802.57 897.629 6
2 3 12 5078.87 1043.76 7
-3 -4 -12 37154.0 2733.92 6
3 4 12 33690.9 2623.25 7
4 5 12 4841.44 1008.32 7
-4 -5 -12 8211.56 1310.23 6
5 6 12 959.638 440.818 7
-5 -6 -12 324.526 300.745 6
6 7 12 52.7674 347.053 7
-6 -7 -12 836.507 597.717 6
6 7 12 837.610 531.898 8
0 0 -12 4968.55 1148.44 10
-1 -1 -12-128.828 379.194 10
-1 -1 -12 664.091 393.509 2
1 1 12 893.491 522.253 7
-2 -2 -12 1451.17 706.641 10
2 2 12 406.697 373.176 7
-3 -3 -12 4116.14 895.713 6
3 3 12 4229.72 878.761 7
-4 -4 -12 2855.10 807.640 6
4 4 12 2437.82 741.285 7
-5 -5 -12 19432.4 2111.74 6
5 5 12 17021.2 1813.15 7
6 6 12 7484.73 1181.12 7
-6 -6 -12 5872.32 1234.77 6
-1 0 -12 4107.32 1064.87 10
1 0 12 2089.88 650.413 7
-2 -1 -12 11125.6 1685.78 10
2 1 12 9146.89 1410.44 7
-3 -2 -12 30696.4 2403.34 6
3 2 12 33457.3 2609.30 7
-4 -3 -12-339.056 333.307 6
4 3 12 536.125 211.336 7
-5 -4 -12 907.386 507.871 6
5 4 12 448.896 257.206 7
-6 -5 -12 40912.6 3132.63 6
6 5 12 34862.3 2536.71 7
-7 -6 -12 29234.9 2734.72 6
-2 0 -12 11612.0 1735.16 10
2 0 12 8601.36 1421.71 7
-3 -1 -12 90784.5 4074.85 6
3 1 12 89754.0 4348.87 7
-4 -2 -12 20421.6 2032.27 6
4 2 12 17839.9 1884.99 7
-5 -3 -12 24782.1 2307.04 6
5 3 12 26120.7 2191.97 7
-6 -4 -12 10790.3 1602.63 6
6 4 12 11032.0 1430.99 7
-7 -5 -12 41903.6 3210.12 6
2 -1 12 5824.59 1143.88 7
3 0 12 13144.7 1691.11 7
-4 -1 -12 25567.1 2227.51 6
4 1 12 25877.6 2292.94 7
-5 -2 -12 35642.0 2721.38 6
5 2 12 34035.9 2546.45 7
-6 -3 -12 10244.7 1542.65 6
6 3 12 8095.85 1218.77 7
-7 -4 -12 8051.93 1404.13 6
7 4 12 7467.85 1413.44 8
3 -1 12 3276.14 951.347 7
-4 0 -12 2047.94 589.320 6
4 0 12 3571.03 853.643 7
-5 -1 -12 7203.34 1248.09 6
5 1 12 7758.40 1240.51 7
-6 -2 -12 26235.6 2421.86 6
6 2 12 24845.9 2145.87 7
-7 -3 -12 4478.00 1015.45 6
7 3 12 5049.33 1138.62 8
-4 1 -12 2526.95 763.285 6
4 -1 12 2391.85 749.845 7
-5 0 -12 4848.66 1011.40 6
5 0 12 3449.68 862.055 7
-6 -1 -12 13385.6 1691.96 6
6 1 12 12865.4 1551.61 7
-7 -2 -12 777.960 416.212 6
7 2 12 510.397 341.999 8
4 -2 12 575.453 434.233 7
-5 1 -12 5081.19 1077.02 6
5 -1 12 6048.70 1147.22 7
-6 0 -12 9883.39 1531.16 6
6 0 12 8815.59 1336.07 7
-7 -1 -12 18046.7 2108.36 6
-5 2 -12 2055.39 728.603 6
5 -2 12 3429.57 891.349 7
-6 1 -12 35092.3 2888.91 6
0 -4 -13 14557.0 1910.83 10
-3 -7 -13 42138.1 3334.77 6
1 -2 -13 1674.29 642.349 2
0 -3 -13 9737.59 1599.15 10
0 -3 -13 7187.47 1284.20 2
-1 -4 -13 43711.7 3258.92 10
-2 -5 -13 26775.1 2490.31 10
-3 -6 -13 318.262 269.790 6
0 -2 -13 679.872 502.250 2
-1 -3 -13 10685.1 1629.78 10
-1 -3 -13 7755.11 1294.53 2
-2 -4 -13 33737.0 2884.73 10
-3 -5 -13 13331.1 1765.73 6
-3 -5 -13 13217.8 1745.80 10
3 5 13 13409.1 1796.59 7
4 6 13 1493.80 619.179 7
-4 -6 -13 1293.49 728.404 6
5 7 13 585.036 342.427 7
-1 -2 -13 8169.02 1302.13 2
-2 -3 -13 1811.94 723.777 10
-3 -4 -13 10499.9 1610.67 10
-3 -4 -13 10412.0 1517.72 6
3 4 13 9489.71 1493.99 7
4 5 13 37.0731 318.627 7
-4 -5 -13-317.666 463.823 6
5 6 13 16784.5 1957.98 7
-3 -3 -13 3749.52 1058.50 10
3 3 13 2713.55 833.170 7
-4 -4 -13 123.142 425.503 6
4 4 13 245.074 405.653 7
5 5 13 644.103 471.492 7
-5 -5 -13 701.175 512.436 6
3 2 13 21621.9 2268.99 7
-4 -3 -13 16587.4 1964.33 6
4 3 13 16725.0 1913.84 7
-5 -4 -13 19191.4 2159.22 6
5 4 13 17639.0 1961.51 7
-4 -2 -13 48015.5 3230.22 6
4 2 13 48419.1 3325.09 7
-5 -3 -13 44192.6 3202.47 6
5 3 13 47769.4 3221.07 7
4 1 13 10414.4 1557.02 7
-5 -2 -13 9301.58 1490.56 6
5 2 13 8219.94 1330.10 7
-5 -1 -13 2916.13 845.437 6
5 1 13 2611.86 773.296 7
-5 0 -13 9314.17 1507.69 6
0 0 0 0.00 0.00 0
TITL 3270 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 9.978947 10.014948 10.103812 74.7881 74.3670 73.5904
ZERR 5.00 0.000411 0.000386 0.000458 0.0037 0.0038 0.0035
LATT 1
SFAC C H N Si S Cu Br
UNIT 75.00 125.00 5.00 5.00 5.00 5.00 5.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 78591
_shelx_res_file
;
TITL 3268_a.res in P-1
3268.res
created by SHELXL-2019/3 at 15:56:05 on 16-Sep-2026
REM Old TITL CF solution in P-1
REM SHELXT solution in P-1: R1 0.057, Rweak 0.007, Alpha 0.034
REM 0.000 for 0 systematic absences, Orientation as input
REM Formula found by SHELXT: C15 Cu I N S Si
CELL 0.71073 9.978947 10.014948 10.103812 74.7881 74.367 73.5904
ZERR 1 0.000411 0.000386 0.000458 0.0037 0.0038 0.0035
LATT 1
SFAC C H Cu I N S Si
UNIT 30 50 2 2 2 2 2
L.S. 4
PLAN 8
TEMP -100.15
CONF
list 4
MORE -1
BOND $H
fmap 2
acta
REM
REM
REM
WGHT 0.016700 0.345900
FVAR 5.60851
I1 4 0.067799 0.319735 0.666126 11.00000 0.01694 0.01668 =
0.01766 0.00114 -0.00423 -0.00597
CU1 3 0.144164 0.509328 0.449021 11.00000 0.01938 0.01682 =
0.01575 -0.00227 -0.00242 -0.00612
S1 6 0.256774 0.649887 0.517180 11.00000 0.01754 0.01626 =
0.01489 -0.00335 -0.00332 -0.00559
SI1 7 0.372083 0.740812 0.206041 11.00000 0.01715 0.01970 =
0.01557 -0.00121 -0.00140 -0.00656
N1 5 0.308337 0.456000 0.270326 11.00000 0.01538 0.01900 =
0.01502 -0.00510 -0.00455 -0.00445
C1 1 0.159509 0.723718 0.666613 11.00000 0.01580 0.02108 =
0.01364 -0.00468 -0.00526 -0.00546
C2 1 0.119382 0.868141 0.665180 11.00000 0.02928 0.01627 =
0.01820 0.00068 -0.00554 -0.00753
AFIX 43
H2 2 0.138647 0.934342 0.579854 11.00000 -1.20000
AFIX 0
C3 1 0.051041 0.915665 0.788680 11.00000 0.03520 0.01659 =
0.02564 -0.00731 -0.00652 -0.00243
AFIX 43
H3 2 0.024847 1.014691 0.787903 11.00000 -1.20000
AFIX 0
C4 1 0.020691 0.820741 0.912605 11.00000 0.03048 0.02562 =
0.01794 -0.00791 -0.00518 -0.00487
AFIX 43
H4 2 -0.026991 0.854107 0.996773 11.00000 -1.20000
AFIX 0
C5 1 0.059963 0.676871 0.913769 11.00000 0.02926 0.02188 =
0.01678 -0.00132 -0.00620 -0.00971
AFIX 43
H5 2 0.039332 0.611119 0.999112 11.00000 -1.20000
AFIX 0
C6 1 0.129213 0.627802 0.791375 11.00000 0.02416 0.01556 =
0.01913 -0.00123 -0.00793 -0.00570
AFIX 43
H6 2 0.155968 0.528652 0.792739 11.00000 -1.20000
AFIX 0
C7 1 0.257334 0.798206 0.372143 11.00000 0.02166 0.01720 =
0.01536 -0.00029 -0.00336 -0.00911
AFIX 23
H7A 2 0.294285 0.870873 0.392614 11.00000 -1.20000
H7B 2 0.158342 0.841553 0.358996 11.00000 -1.20000
AFIX 0
C8 1 0.334752 0.891350 0.057462 11.00000 0.03244 0.02669 =
0.02027 -0.00126 -0.00019 -0.00767
AFIX 137
H8A 2 0.349905 0.977373 0.074527 11.00000 -1.50000
H8B 2 0.235479 0.907385 0.049422 11.00000 -1.50000
H8C 2 0.399209 0.868585 -0.029822 11.00000 -1.50000
AFIX 0
C9 1 0.561956 0.705753 0.216949 11.00000 0.02166 0.03463 =
0.03060 -0.00502 -0.00384 -0.01003
AFIX 137
H9A 2 0.623247 0.661353 0.139147 11.00000 -1.50000
H9B 2 0.576520 0.641839 0.306276 11.00000 -1.50000
H9C 2 0.586400 0.795547 0.211184 11.00000 -1.50000
AFIX 0
C10 1 0.321925 0.589643 0.166483 11.00000 0.01596 0.02359 =
0.01360 -0.00363 -0.00262 -0.00415
AFIX 23
H10A 2 0.229140 0.629380 0.137285 11.00000 -1.20000
H10B 2 0.393116 0.562221 0.082991 11.00000 -1.20000
AFIX 0
C11 1 0.266190 0.363706 0.203308 11.00000 0.02459 0.02746 =
0.01873 -0.01000 -0.00440 -0.00759
AFIX 23
H11A 2 0.336944 0.349938 0.115239 11.00000 -1.20000
H11B 2 0.172338 0.411965 0.178583 11.00000 -1.20000
AFIX 0
C12 1 0.256201 0.219534 0.296780 11.00000 0.03101 0.02485 =
0.02732 -0.01110 -0.00614 -0.01098
AFIX 23
H12A 2 0.232010 0.160950 0.245354 11.00000 -1.20000
H12B 2 0.178821 0.232026 0.380775 11.00000 -1.20000
AFIX 0
C13 1 0.396552 0.143161 0.342319 11.00000 0.03232 0.01965 =
0.03279 -0.00783 -0.00635 -0.00617
AFIX 23
H13A 2 0.383521 0.056052 0.413550 11.00000 -1.20000
H13B 2 0.470069 0.114689 0.260604 11.00000 -1.20000
AFIX 0
C14 1 0.446413 0.239606 0.403513 11.00000 0.01912 0.01949 =
0.02672 -0.00335 -0.00748 -0.00176
AFIX 23
H14A 2 0.381405 0.253883 0.494406 11.00000 -1.20000
H14B 2 0.543355 0.193165 0.421308 11.00000 -1.20000
AFIX 0
C15 1 0.449427 0.382363 0.305899 11.00000 0.01506 0.02079 =
0.02485 -0.00517 -0.00550 -0.00378
AFIX 23
H15A 2 0.479042 0.442933 0.350873 11.00000 -1.20000
H15B 2 0.521309 0.368636 0.218482 11.00000 -1.20000
AFIX 0
HKLF 4
REM 3268_a.res in P-1
REM wR2 = 0.0459, GooF = S = 1.068, Restrained GooF = 1.068 for all data
REM R1 = 0.0206 for 4000 Fo > 4sig(Fo) and 0.0237 for all 4322 data
REM 183 parameters refined using 0 restraints
END
WGHT 0.0167 0.3459
REM Highest difference peak 0.515, deepest hole -0.369, 1-sigma level 0.079
Q1 1 0.0704 0.2443 0.6240 11.00000 0.05 0.52
Q2 1 0.4348 0.3185 0.3640 11.00000 0.05 0.46
Q3 1 0.0598 0.4008 0.7211 11.00000 0.05 0.45
Q4 1 0.3503 0.6588 0.1803 11.00000 0.05 0.44
Q5 1 0.3730 0.4121 0.2830 11.00000 0.05 0.43
Q6 1 0.4772 0.7234 0.2004 11.00000 0.05 0.43
Q7 1 0.3123 0.1746 0.3311 11.00000 0.05 0.39
Q8 1 0.4224 0.1949 0.3645 11.00000 0.05 0.37
;
_shelx_res_checksum 63401
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I1 0.06780(2) 0.31973(2) 0.66613(2) 0.01743(5) Uani d 1 . .
Cu Cu1 0.14416(3) 0.50933(3) 0.44902(3) 0.01735(6) Uani d 1 . .
S S1 0.25677(5) 0.64989(5) 0.51718(5) 0.01584(11) Uani d 1 . .
Si Si1 0.37208(6) 0.74081(6) 0.20604(6) 0.01785(13) Uani d 1 . .
N N1 0.30834(17) 0.45600(18) 0.27033(18) 0.0158(4) Uani d 1 . .
C C1 0.1595(2) 0.7237(2) 0.6666(2) 0.0159(4) Uani d 1 . .
C C2 0.1194(2) 0.8681(2) 0.6652(2) 0.0215(5) Uani d 1 . .
H H2 0.138647 0.934342 0.579854 0.026 Uiso calc 1 . .
C C3 0.0510(2) 0.9157(2) 0.7887(2) 0.0259(5) Uani d 1 . .
H H3 0.024847 1.014691 0.787903 0.031 Uiso calc 1 . .
C C4 0.0207(2) 0.8207(2) 0.9126(2) 0.0243(5) Uani d 1 . .
H H4 -0.026991 0.854107 0.996773 0.029 Uiso calc 1 . .
C C5 0.0600(2) 0.6769(2) 0.9138(2) 0.0220(5) Uani d 1 . .
H H5 0.039332 0.611119 0.999112 0.026 Uiso calc 1 . .
C C6 0.1292(2) 0.6278(2) 0.7914(2) 0.0191(4) Uani d 1 . .
H H6 0.155968 0.528652 0.792739 0.023 Uiso calc 1 . .
C C7 0.2573(2) 0.7982(2) 0.3721(2) 0.0178(4) Uani d 1 . .
H H7A 0.294285 0.870873 0.392614 0.021 Uiso calc 1 . .
H H7B 0.158342 0.841553 0.358996 0.021 Uiso calc 1 . .
C C8 0.3348(3) 0.8914(3) 0.0575(2) 0.0280(5) Uani d 1 . .
H H8A 0.349905 0.977373 0.074527 0.042 Uiso calc 1 . .
H H8B 0.235479 0.907385 0.049422 0.042 Uiso calc 1 . .
H H8C 0.399209 0.868585 -0.029822 0.042 Uiso calc 1 . .
C C9 0.5620(2) 0.7058(3) 0.2169(3) 0.0288(5) Uani d 1 . .
H H9A 0.623247 0.661353 0.139147 0.043 Uiso calc 1 . .
H H9B 0.576520 0.641839 0.306276 0.043 Uiso calc 1 . .
H H9C 0.586400 0.795547 0.211184 0.043 Uiso calc 1 . .
C C10 0.3219(2) 0.5896(2) 0.1665(2) 0.0179(4) Uani d 1 . .
H H10A 0.229140 0.629380 0.137285 0.022 Uiso calc 1 . .
H H10B 0.393116 0.562221 0.082991 0.022 Uiso calc 1 . .
C C11 0.2662(2) 0.3637(2) 0.2033(2) 0.0222(5) Uani d 1 . .
H H11A 0.336944 0.349938 0.115239 0.027 Uiso calc 1 . .
H H11B 0.172338 0.411965 0.178583 0.027 Uiso calc 1 . .
C C12 0.2562(2) 0.2195(2) 0.2968(3) 0.0256(5) Uani d 1 . .
H H12A 0.232010 0.160950 0.245354 0.031 Uiso calc 1 . .
H H12B 0.178821 0.232026 0.380775 0.031 Uiso calc 1 . .
C C13 0.3966(2) 0.1432(2) 0.3423(3) 0.0278(5) Uani d 1 . .
H H13A 0.383521 0.056052 0.413550 0.033 Uiso calc 1 . .
H H13B 0.470069 0.114689 0.260604 0.033 Uiso calc 1 . .
C C14 0.4464(2) 0.2396(2) 0.4035(2) 0.0221(5) Uani d 1 . .
H H14A 0.381405 0.253883 0.494406 0.026 Uiso calc 1 . .
H H14B 0.543355 0.193165 0.421308 0.026 Uiso calc 1 . .
C C15 0.4494(2) 0.3824(2) 0.3059(2) 0.0199(5) Uani d 1 . .
H H15A 0.479042 0.442933 0.350873 0.024 Uiso calc 1 . .
H H15B 0.521309 0.368636 0.218482 0.024 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 0.01694(7) 0.01668(8) 0.01766(8) -0.00597(5) -0.00423(5) 0.00114(5)
Cu1 0.01938(13) 0.01682(13) 0.01575(13) -0.00612(10) -0.00242(10) -0.00227(10)
S1 0.0175(2) 0.0163(3) 0.0149(3) -0.0056(2) -0.00332(19) -0.0033(2)
Si1 0.0171(3) 0.0197(3) 0.0156(3) -0.0066(2) -0.0014(2) -0.0012(2)
N1 0.0154(8) 0.0190(9) 0.0150(9) -0.0044(7) -0.0045(7) -0.0051(7)
C1 0.0158(10) 0.0211(11) 0.0136(10) -0.0055(8) -0.0053(8) -0.0047(8)
C2 0.0293(12) 0.0163(11) 0.0182(11) -0.0075(9) -0.0055(9) 0.0007(9)
C3 0.0352(13) 0.0166(11) 0.0256(12) -0.0024(10) -0.0065(10) -0.0073(10)
C4 0.0305(12) 0.0256(12) 0.0179(11) -0.0049(10) -0.0052(9) -0.0079(10)
C5 0.0293(12) 0.0219(12) 0.0168(11) -0.0097(9) -0.0062(9) -0.0013(9)
C6 0.0242(11) 0.0156(10) 0.0191(11) -0.0057(9) -0.0079(9) -0.0012(9)
C7 0.0217(11) 0.0172(10) 0.0154(10) -0.0091(9) -0.0034(8) -0.0003(8)
C8 0.0324(13) 0.0267(13) 0.0203(12) -0.0077(10) -0.0002(10) -0.0013(10)
C9 0.0217(12) 0.0346(14) 0.0306(14) -0.0100(10) -0.0038(10) -0.0050(11)
C10 0.0160(10) 0.0236(11) 0.0136(10) -0.0041(9) -0.0026(8) -0.0036(9)
C11 0.0246(11) 0.0275(12) 0.0187(11) -0.0076(9) -0.0044(9) -0.0100(10)
C12 0.0310(12) 0.0249(12) 0.0273(13) -0.0110(10) -0.0061(10) -0.0111(10)
C13 0.0323(13) 0.0197(12) 0.0328(14) -0.0062(10) -0.0064(10) -0.0078(10)
C14 0.0191(11) 0.0195(11) 0.0267(12) -0.0018(9) -0.0075(9) -0.0033(10)
C15 0.0151(10) 0.0208(11) 0.0249(12) -0.0038(9) -0.0055(8) -0.0052(9)
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'
Cu Cu 0.3201 1.2651 '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'
Si Si 0.0817 0.0704 '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
N1 Cu1 S1 . . 97.68(5) y
N1 Cu1 I1 . . 122.78(5) y
N1 Cu1 I1 . 2_566 103.18(5) y
S1 Cu1 I1 . . 108.475(16) y
S1 Cu1 I1 . 2_566 108.077(16) y
Cu1 I1 Cu1 . 2_566 65.257(10) ?
I1 Cu1 I1 . 2_566 114.743(10) y
I1 Cu1 Cu1 2_566 2_566 56.508(10) ?
I1 Cu1 Cu1 . 2_566 58.234(10) ?
S1 Cu1 Cu1 . 2_566 125.555(19) ?
N1 Cu1 Cu1 . 2_566 135.29(5) ?
C1 S1 Cu1 . . 115.60(7) ?
C1 S1 C7 . . 105.22(10) ?
C7 S1 Cu1 . . 101.58(7) ?
C8 Si1 C7 . . 107.28(10) ?
C8 Si1 C10 . . 104.34(10) ?
C9 Si1 C7 . . 107.99(10) ?
C9 Si1 C8 . . 109.50(11) ?
C9 Si1 C10 . . 114.44(11) ?
C10 Si1 C7 . . 113.00(9) ?
C10 N1 Cu1 . . 107.94(12) y
C10 N1 C15 . . 109.23(15) y
C11 N1 Cu1 . . 110.19(12) y
C11 N1 C10 . . 107.69(16) y
C11 N1 C15 . . 108.24(16) y
C15 N1 Cu1 . . 113.40(13) y
C2 C1 S1 . . 123.74(17) ?
C2 C1 C6 . . 119.77(19) ?
C6 C1 S1 . . 116.43(16) ?
C1 C2 H2 . . 120.1 ?
C1 C2 C3 . . 119.7(2) ?
C3 C2 H2 . . 120.1 ?
C2 C3 H3 . . 119.7 ?
C4 C3 C2 . . 120.6(2) ?
C4 C3 H3 . . 119.7 ?
C3 C4 H4 . . 120.2 ?
C3 C4 C5 . . 119.6(2) ?
C5 C4 H4 . . 120.2 ?
C4 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.4(2) ?
C6 C5 H5 . . 119.8 ?
C1 C6 H6 . . 120.1 ?
C5 C6 C1 . . 119.9(2) ?
C5 C6 H6 . . 120.1 ?
S1 C7 Si1 . . 110.86(11) ?
S1 C7 H7A . . 109.5 ?
S1 C7 H7B . . 109.5 ?
Si1 C7 H7A . . 109.5 ?
Si1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 108.1 ?
Si1 C8 H8A . . 109.5 ?
Si1 C8 H8B . . 109.5 ?
Si1 C8 H8C . . 109.5 ?
H8A C8 H8B . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
Si1 C9 H9A . . 109.5 ?
Si1 C9 H9B . . 109.5 ?
Si1 C9 H9C . . 109.5 ?
H9A C9 H9B . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
Si1 C10 H10A . . 106.6 ?
Si1 C10 H10B . . 106.6 ?
N1 C10 Si1 . . 122.89(14) ?
N1 C10 H10A . . 106.6 ?
N1 C10 H10B . . 106.6 ?
H10A C10 H10B . . 106.6 ?
N1 C11 H11A . . 109.0 ?
N1 C11 H11B . . 109.0 ?
N1 C11 C12 . . 112.88(18) ?
H11A C11 H11B . . 107.8 ?
C12 C11 H11A . . 109.0 ?
C12 C11 H11B . . 109.0 ?
C11 C12 H12A . . 109.4 ?
C11 C12 H12B . . 109.4 ?
C11 C12 C13 . . 111.07(18) ?
H12A C12 H12B . . 108.0 ?
C13 C12 H12A . . 109.4 ?
C13 C12 H12B . . 109.4 ?
C12 C13 H13A . . 109.6 ?
C12 C13 H13B . . 109.6 ?
H13A C13 H13B . . 108.1 ?
C14 C13 C12 . . 110.35(19) ?
C14 C13 H13A . . 109.6 ?
C14 C13 H13B . . 109.6 ?
C13 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 107.9 ?
C15 C14 C13 . . 111.69(19) ?
C15 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
N1 C15 C14 . . 112.25(17) ?
N1 C15 H15A . . 109.2 ?
N1 C15 H15B . . 109.2 ?
C14 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Cu1 . 2.5940(3) y
I1 Cu1 2_566 2.6445(3) y
Cu1 Cu1 2_566 2.8249(5) y
Cu1 S1 . 2.3533(6) y
Cu1 N1 . 2.1556(17) ?
S1 C1 . 1.777(2) ?
S1 C7 . 1.792(2) y
Si1 C7 . 1.886(2) ?
Si1 C8 . 1.861(2) ?
Si1 C9 . 1.855(2) ?
Si1 C10 . 1.886(2) ?
N1 C10 . 1.483(3) ?
N1 C11 . 1.480(3) ?
N1 C15 . 1.484(3) ?
C1 C2 . 1.385(3) ?
C1 C6 . 1.388(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.385(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.377(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.380(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.384(3) ?
C6 H6 . 0.9500 ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.517(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 C13 . 1.522(3) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.521(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.512(3) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
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
Cu1 S1 C1 C2 . . . . -121.35(17) ?
Cu1 S1 C1 C6 . . . . 61.48(17) ?
Cu1 S1 C7 Si1 . . . . -64.61(10) ?
Cu1 N1 C10 Si1 . . . . 60.38(17) ?
Cu1 N1 C11 C12 . . . . -65.5(2) ?
Cu1 N1 C15 C14 . . . . 63.7(2) ?
S1 C1 C2 C3 . . . . -176.20(17) ?
S1 C1 C6 C5 . . . . 176.87(16) ?
N1 C11 C12 C13 . . . . -56.6(2) ?
C1 S1 C7 Si1 . . . . 174.54(10) ?
C1 C2 C3 C4 . . . . -1.0(3) ?
C2 C1 C6 C5 . . . . -0.4(3) ?
C2 C3 C4 C5 . . . . 0.6(4) ?
C3 C4 C5 C6 . . . . -0.1(3) ?
C4 C5 C6 C1 . . . . 0.0(3) ?
C6 C1 C2 C3 . . . . 0.9(3) ?
C7 S1 C1 C2 . . . . -10.2(2) ?
C7 S1 C1 C6 . . . . 172.64(16) ?
C7 Si1 C10 N1 . . . . -51.87(19) ?
C8 Si1 C7 S1 . . . . 168.04(11) ?
C8 Si1 C10 N1 . . . . -168.07(16) ?
C9 Si1 C7 S1 . . . . -74.02(14) ?
C9 Si1 C10 N1 . . . . 72.28(19) ?
C10 Si1 C7 S1 . . . . 53.60(14) ?
C10 N1 C11 C12 . . . . 176.99(17) ?
C10 N1 C15 C14 . . . . -175.84(17) ?
C11 N1 C10 Si1 . . . . 179.33(14) ?
C11 N1 C15 C14 . . . . -58.8(2) ?
C11 C12 C13 C14 . . . . 51.3(3) ?
C12 C13 C14 C15 . . . . -51.8(2) ?
C13 C14 C15 N1 . . . . 56.9(2) ?
C15 N1 C10 Si1 . . . . -63.3(2) ?
C15 N1 C11 C12 . . . . 59.0(2) ?
Cu1 I1 Cu1 I1 2_566 . . 2_566 0 y
Cu1 I1 Cu1 I1 2_566 2_566 . . 0 y