#------------------------------------------------------------------------------
#$Date: 2026-10-02 23:15:05 +0200 (Fri, 02 Oct 2026) $
#$Revision: 306943 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/35/2023592.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_2023592
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 Br2 (C15 H25 N S Si)2]'
_chemical_formula_moiety 'C30 H50 Br2 Cu2 N2 S2 Si2'
_chemical_formula_sum 'C30 H50 Br2 Cu2 N2 S2 Si2'
_chemical_formula_weight 845.92
_chemical_name_systematic
Di-\m-iodido-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 iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2026.05.24 svn.rec792b02 for OlexSys, GUI svn.r7575)
;
_cell_angle_alpha 73.450(5)
_cell_angle_beta 73.529(6)
_cell_angle_gamma 73.946(6)
_cell_formula_units_Z 1
_cell_length_a 9.8697(9)
_cell_length_b 9.9427(6)
_cell_length_c 10.0331(6)
_cell_measurement_reflns_used 5514
_cell_measurement_temperature 173
_cell_measurement_theta_max 28.9610
_cell_measurement_theta_min 2.7060
_cell_volume 884.28(12)
_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 1.000
_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 0.0341
_diffrn_reflns_av_unetI/netI 0.0354
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_k_max 12
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_limit_l_min -12
_diffrn_reflns_number 11578
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.999
_diffrn_reflns_theta_min 2.172
_diffrn_source 'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu 3.671
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.81536
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro, Agilent, 2014)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.588
_exptl_crystal_description block
_exptl_crystal_F_000 432
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.1
_exptl_crystal_size_min 0.1
_refine_diff_density_max 0.390
_refine_diff_density_min -0.324
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.050
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 183
_refine_ls_number_reflns 3479
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.050
_refine_ls_R_factor_all 0.0289
_refine_ls_R_factor_gt 0.0238
_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^)+(0.0217P)^2^+0.1872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0536
_refine_ls_wR_factor_ref 0.0562
_reflns_number_gt 3121
_reflns_number_total 3479
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file zn2050.cif
_cod_data_source_block 2b
_cod_database_code 2023592
_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
;
0 -1 -1 380198. 6652.91 5
0 -1 -1 368275. 6571.00 8
0 2 2 455276. 9320.92 4
0 2 2 462832. 9008.62 5
0 -2 -2 446270. 9259.12 4
0 -2 -2 456907. 8898.64 5
0 2 2 473943. 8816.92 8
0 -3 -3 227047. 5480.42 8
0 3 3 219793. 5647.59 5
0 3 3 239049. 6154.17 4
0 -3 -3 234735. 5604.56 5
0 -3 -3 213674. 5894.43 4
0 3 3 211807. 5318.49 8
0 4 4 214362. 6180.59 5
0 4 4 213174. 5793.56 8
0 -4 -4 229421. 6579.12 4
0 5 5 106588. 4128.63 8
0 5 5 113660. 4511.31 5
0 -5 -5 110643. 4711.78 4
0 -6 -6 45087.6 1999.23 1
0 6 6 42886.8 2992.97 5
0 -6 -6 39624.9 2990.55 4
0 6 6 47195.0 2834.77 8
0 7 7 31512.8 2738.70 5
0 7 7 32129.7 2540.19 8
0 -7 -7 31439.2 2891.70 4
0 8 8 926.676 481.915 8
0 -8 -8 501.294 745.332 4
0 9 9 5622.50 1262.60 8
0 -9 -9 5811.95 1440.29 4
0 10 10 841.699 658.532 2
0 -10 -9 412.200 658.721 4
0 10 9 758.349 900.295 2
0 9 8-90.2598 340.459 8
0 -9 -8 1822.33 789.099 4
0 -8 -7 3070.43 1046.09 4
0 8 7 3977.59 936.549 8
0 7 6 28771.0 2253.09 8
0 -7 -6 27389.1 2630.51 4
0 7 6 22580.6 2387.59 5
0 6 5 202940. 6301.07 8
0 -6 -5 205797. 7252.22 4
0 6 5 224270. 7304.28 5
0 5 4 217327. 5915.32 8
0 5 4 206498. 6416.13 5
0 4 3 180318. 5376.95 5
0 -4 -3 184213. 4880.96 8
0 -4 -3 165431. 5447.05 4
0 4 3 174571. 4756.36 8
0 3 2 174107. 4312.68 8
0 -3 -2 187206. 4389.62 8
0 -3 -2 173503. 5004.81 4
0 3 2 180839. 5129.11 4
0 -3 -2 187683. 4825.20 5
0 3 2 182158. 4881.70 5
0 -2 -1 150202. 3260.18 8
0 -2 -1 147934. 3661.48 5
0 -2 -1 143337. 3735.90 4
0 2 1 142557. 3623.53 5
0 2 1 142156. 3221.94 8
0 2 1 141535. 3771.86 4
0 1 0 511895. 8850.50 2
0 1 0 498700. 8810.16 4
0 0 -1 456521. 7955.26 1
0 -1 -2 13337.7 767.466 4
0 -1 -2 15178.0 898.421 8
0 -1 -2 12701.9 673.773 5
0 1 2 14847.2 852.536 8
0 1 2 13850.9 698.828 5
0 1 2 14584.9 825.278 4
0 2 3 142581. 3801.96 8
0 -2 -3 131422. 3447.05 5
0 2 3 123455. 3831.35 4
0 -2 -3 141032. 3799.73 8
0 2 3 134377. 3535.00 5
0 -2 -3 126396. 3715.52 4
0 -3 -4 6047.01 699.938 5
0 3 4 4309.64 644.845 8
0 3 4 5174.02 699.498 5
0 -3 -4 5191.53 769.817 4
0 4 5 7292.42 990.485 5
0 4 5 7194.11 927.223 8
0 -4 -5 7236.42 778.880 1
0 -4 -5 6162.23 958.833 4
0 -5 -6 2829.95 522.741 1
0 5 6 3933.70 855.552 5
0 -5 -6 1679.73 623.033 4
0 5 6 2604.50 665.376 8
0 6 7 53841.8 3383.13 5
0 -6 -7 52229.3 2420.12 1
0 -6 -7 52768.7 3501.57 4
0 6 7 49296.8 3148.47 8
0 7 8 5133.07 1143.32 8
0 -7 -8 4739.62 1144.57 4
0 7 8 2342.93 764.785 5
0 -8 -9 1015.20 630.260 4
0 8 9 945.716 477.548 8
0 9 10 612.790 509.482 8
0 -9 -10-460.117 715.381 4
0 10 8 9715.17 1906.79 2
0 -10 -8 8265.58 1855.65 4
0 9 7 7075.79 1265.83 8
0 -9 -7 6030.13 1453.02 4
0 -8 -6 30.6147 496.375 4
0 8 6 288.594 220.568 8
0 7 5 3735.22 787.077 8
0 -7 -5 2547.75 858.367 4
0 7 5 2497.85 656.657 5
0 -6 -4 25202.7 2251.73 4
0 6 4 29789.7 2439.88 5
0 6 4 28446.5 1948.43 8
0 5 3 4220.89 675.406 8
0 -5 -3 3877.18 777.799 4
0 5 3 4763.78 849.229 5
0 4 2 1029.19 291.861 8
0 4 2 1295.38 400.665 5
0 -4 -2 929.560 335.248 4
0 -4 -2 1601.98 329.598 8
0 3 1 28168.0 1344.40 6
0 -3 -1 27449.4 1616.49 4
0 3 1 29873.4 1668.32 5
0 -3 -1 30594.9 1659.49 5
0 -3 -1 29304.9 1308.66 8
0 2 0 94163.9 2450.65 6
0 -2 0 93716.4 2727.96 5
0 -2 0 88134.0 2606.83 4
0 2 0 90350.0 2693.84 2
0 2 0 87858.3 2219.55 7
0 2 0 95434.0 2340.74 1
0 -2 0 92277.2 2321.15 1
0 -2 0 94118.6 2250.23 7
0 -2 0 98399.9 2469.23 6
0 1 -1 142550. 2987.60 10
0 -1 1 142708. 3244.22 6
0 -1 1 143360. 3252.04 1
0 1 -1 144690. 3253.51 1
0 -1 1 140267. 2976.84 10
0 -1 1 137712. 2979.69 9
0 -1 1 148358. 3103.42 2
0 1 -1 139162. 3025.79 2
0 0 -2 36198.8 1019.55 3
0 0 2 36033.9 1074.96 9
0 0 -2 37802.3 1093.93 9
0 0 2 37371.6 1451.42 1
0 0 -2 38498.9 1324.90 10
0 0 2 35872.4 1512.63 8
0 0 2 38114.0 1316.81 10
0 0 -2 37419.8 1457.83 1
0 1 3 22141.5 994.211 5
0 1 3 21986.7 1295.10 8
0 -1 -3 22172.7 978.132 5
0 -1 -3 22094.3 1189.69 1
0 -1 -3 22166.5 1080.92 4
0 -1 -3 23695.8 1353.50 8
0 1 3 22231.5 1150.96 4
0 2 4 3999.76 519.194 5
0 -2 -4 4294.47 506.215 5
0 -2 -4 5357.40 758.142 8
0 2 4 4190.64 668.361 8
0 -2 -4 4426.58 585.659 1
0 -2 -4 4291.89 579.499 4
0 3 5 8698.83 1040.71 8
0 -3 -5 7960.42 961.505 4
0 -3 -5 8109.89 842.575 5
0 -3 -5 7318.50 806.504 1
0 3 5 8079.74 857.145 5
0 4 6 26105.3 1935.22 5
0 -4 -6 27287.8 2081.93 4
0 -4 -6 26202.0 1654.11 1
0 4 6 23503.4 1882.50 8
0 -5 -7 6274.55 1124.24 4
0 -5 -7 5125.77 779.729 1
0 5 7 4497.63 924.022 5
0 5 7 5373.67 936.964 8
0 6 8 3368.21 849.587 5
0 -6 -8 4917.41 1069.43 4
0 6 8 3373.19 901.157 8
0 7 9 6961.57 1299.39 5
0 -7 -9 6672.27 1322.59 4
0 7 9 6078.11 1275.90 8
0 -8 -10 11732.8 1963.26 4
0 8 10 15387.9 2143.30 8
0 -9 -11 9449.34 1836.74 4
0 11 8 4293.35 1288.23 2
0 -10 -7 22046.8 2860.17 4
0 10 7 23342.8 2855.50 2
0 -9 -6 15560.7 2240.19 4
0 9 6 17680.5 1906.90 8
0 8 5 46840.4 2906.92 8
0 -8 -5 50142.6 3741.39 4
0 -7 -4 82.7378 151.259 1
0 -7 -4 167.190 286.115 4
0 6 3 5631.16 834.971 8
0 -6 -3 5244.95 987.405 4
0 6 3 7064.33 1120.58 5
0 -5 -2 25680.8 1581.07 8
0 -5 -2 23628.5 1927.88 4
0 5 2 23452.0 1924.11 5
0 5 2 22689.0 1554.96 6
0 -5 -2 24060.8 1234.96 1
0 4 1 5259.83 588.557 7
0 -4 -1 5381.86 547.142 1
0 -4 -1 5903.10 898.359 4
0 -4 -1 5469.00 642.291 8
0 4 1 5424.90 687.814 6
0 -3 0 30029.8 1350.57 1
0 -3 0 31586.4 1491.70 6
0 -3 0 31621.6 1692.62 5
0 3 0 31303.6 1488.37 6
0 -3 0 28873.1 1590.89 4
0 3 0 31701.0 1297.03 7
0 3 0 30246.8 1668.90 2
0 -3 0 29922.3 1289.85 7
0 2 -1 35900.9 1527.23 6
0 2 -1 36205.2 1524.91 1
0 -2 1 32635.6 1315.00 4
0 -2 1 34955.5 1540.65 2
0 -2 1 33322.3 1511.09 6
0 -2 1 35242.9 1411.94 10
0 -2 1 35684.4 1503.61 1
0 2 -1 35703.4 1524.44 2
0 -1 2 1783.81 302.966 10
0 -1 2 1691.90 277.672 2
0 -1 2 1472.05 161.399 3
0 -1 2 1733.02 382.833 1
0 1 -2 1751.54 265.262 9
0 1 -2 1350.43 233.093 10
0 1 -2 1463.12 316.078 1
0 -1 2 1009.01 163.220 9
0 1 -2 1345.40 216.780 2
0 0 3 4354.94 599.662 8
0 0 3 4254.25 377.224 5
0 0 -3 4176.30 351.449 3
0 0 3 4704.14 589.157 1
0 0 -3 4860.60 318.086 4
0 0 -3 5065.24 533.614 10
0 0 -3 4373.93 576.032 1
0 0 -3 4149.83 388.252 9
0 1 4 16196.9 945.135 5
0 -1 -4 18459.8 994.155 9
0 -1 -4 18510.7 1361.68 8
0 -1 -4 15973.1 1186.36 1
0 -1 -4 18387.1 1257.20 10
0 -1 -4 18890.3 1042.58 4
0 1 4 17519.4 1340.10 8
0 -2 -5 85694.7 3233.03 1
0 2 5 96213.5 3670.61 8
0 2 5 85270.2 2861.34 5
0 -2 -5 93504.7 3179.22 4
0 -2 -5 92520.0 2832.40 5
0 3 6 35823.3 1984.34 5
0 -3 -6 38565.6 2158.45 1
0 -3 -6 35693.6 1874.02 5
0 3 6 33320.0 2285.61 8
0 -3 -6 34540.5 2110.33 4
0 4 7 67853.4 3262.53 5
0 -4 -7 72005.7 3514.39 4
0 -4 -7 74236.0 3226.96 1
0 4 7 67138.1 3618.18 8
0 -5 -8 3306.75 724.333 1
0 -5 -8 4764.47 984.255 4
0 5 8 5102.24 949.481 5
0 5 8 4917.07 991.709 8
0 -6 -9 54564.7 3701.83 4
0 6 9 58321.5 3644.82 5
0 6 9 57333.1 3808.73 8
0 7 10 49334.8 3791.57 8
0 -7 -10 48229.9 3765.60 4
0 8 11 38014.9 3593.67 8
0 -8 -11 43343.4 3814.68 4
0 -8 -11 42328.4 3805.87 3
0 -11 -7 8050.04 1901.84 4
0 11 7 7313.65 1731.33 2
0 -10 -6 1793.75 856.784 4
0 10 6 1372.59 639.730 6
0 10 6 69.3641 656.428 2
0 9 5 2683.36 851.551 6
0 -9 -5 2469.62 895.262 4
0 9 5 1787.84 805.729 2
0 8 4 3764.07 1020.09 2
0 8 4 1653.43 617.146 6
0 -8 -4 3007.72 940.282 4
0 7 3 25928.6 1977.27 6
0 -7 -3 24264.4 1371.46 1
0 -7 -3 25145.6 2339.51 4
0 6 2 34296.6 2117.42 6
0 -6 -2 38135.8 2673.08 4
0 -6 -2 39073.0 1769.50 1
0 6 2 36304.7 2612.65 2
0 -5 -1 44135.5 2123.33 8
0 5 1 38291.4 2455.12 2
0 5 1 42350.2 2170.95 6
0 -5 -1 43879.1 1870.12 1
0 -5 -1 38757.4 2447.11 4
0 5 1 43448.3 1980.12 7
0 -4 0 3534.45 588.754 6
0 4 0 3307.53 644.634 2
0 4 0 3460.18 614.819 6
0 -4 0 3450.96 513.004 1
0 -4 0 3575.74 458.241 7
0 -4 0 3042.91 584.673 4
0 -3 1 106019. 3220.90 6
0 -3 1 103062. 3213.91 1
0 -3 1 111326. 3520.68 5
0 3 -1 105189. 3219.96 1
0 -3 1 103532. 3165.31 10
0 3 -1 99626.9 3210.20 6
0 -3 1 94983.4 3041.58 4
0 3 -1 105614. 3443.05 2
0 2 -2 6704.44 636.248 2
0 -2 2 6921.69 790.451 6
0 -2 2 6388.34 614.571 9
0 -2 2 7368.92 518.920 4
0 2 -2 7458.54 672.029 10
0 -2 2 7059.64 622.910 10
0 -2 2 8037.16 799.595 1
0 2 -2 7323.75 780.745 1
0 -2 2 7421.34 732.128 2
0 -1 3 131317. 3150.33 2
0 -1 3 124186. 3050.32 9
0 -1 3 120588. 3313.22 10
0 -1 3 121014. 2545.11 3
0 1 -3 122318. 3804.03 1
0 1 -3 127743. 3095.60 9
0 1 -3 123803. 2488.40 3
0 1 -3 124387. 3298.68 10
0 -1 3 131635. 3919.90 1
0 0 -4 2050.00 496.529 1
0 0 -4 1928.01 214.761 4
0 0 -4 2177.44 296.906 3
0 0 4 1771.33 293.157 5
0 0 -4 2684.70 484.920 10
0 0 4 2183.73 474.746 1
0 0 -4 2307.97 334.335 9
0 0 4 2008.14 474.220 8
0 -1 -5 8382.38 698.403 4
0 -1 -5 7099.21 891.971 1
0 -1 -5 8756.38 952.021 10
0 1 5 9377.65 1124.98 8
0 -1 -5 8761.39 771.555 3
0 1 5 6868.84 641.447 5
0 -1 -5 8549.06 722.016 9
0 -2 -6 58180.1 2351.32 9
0 -2 -6 58245.0 2944.38 10
0 2 6 56774.2 2309.89 5
0 -2 -6 60786.9 2523.33 4
0 -2 -6 55971.9 2798.69 1
0 2 6 59100.0 3083.46 8
0 3 7 80431.2 3256.60 5
0 3 7 92479.0 4256.94 8
0 -3 -7 79467.5 3607.54 1
0 -3 -7 88703.8 3608.34 4
0 -4 -8 37653.3 2542.09 4
0 -4 -8 35575.0 2401.97 1
0 4 8 37518.5 2400.56 5
0 4 8 35669.6 2754.42 8
0 5 9 40474.6 3119.27 8
0 5 9 37956.1 2677.20 5
0 -5 -9 45745.1 3109.10 4
0 -5 -9 40418.1 2649.15 1
0 -6 -10 43359.0 3272.82 4
0 -6 -10 40900.2 3263.08 3
0 6 10 38668.1 3297.73 8
0 7 11 15908.9 2189.36 8
0 -7 -11 10132.2 2178.27 10
0 -7 -11 15118.7 2114.74 3
0 11 6 14253.6 2354.63 2
0 11 6 15254.2 2057.43 6
0 -11 -6 18113.4 2606.14 4
0 10 5 20649.9 2681.16 2
0 10 5 20780.1 2202.95 6
0 -10 -5 16966.6 2386.25 4
0 9 4 28399.1 2911.38 2
0 -9 -4 27152.2 2887.04 4
0 9 4 28394.8 2431.55 6
0 -8 -3 108040. 5454.54 4
0 8 3 111425. 5615.58 2
0 8 3 116795. 4795.17 6
0 -7 -2 277509. 8870.64 4
0 7 2 266061. 8863.48 2
0 7 2 264809. 7752.77 6
0 -6 -1 195168. 6583.35 4
0 6 1 201650. 5957.96 6
0 -6 -1 215829. 5427.87 1
0 6 1 205476. 6898.24 2
0 5 0 147517. 5229.82 2
0 -5 0 144133. 4948.02 4
0 5 0 150967. 4637.07 6
0 -5 0 143144. 4266.35 1
0 -4 1 159729. 4576.84 1
0 4 -1 160549. 5052.45 2
0 -4 1 153394. 4614.47 4
0 4 -1 165502. 4651.62 1
0 -4 1 156873. 4661.29 10
0 4 -1 159414. 4669.88 6
0 -4 1 166875. 4702.54 6
0 -4 1 155326. 4161.86 7
0 3 -2 75408.6 2939.08 1
0 -3 2 76805.7 2933.54 6
0 -3 2 76839.1 2947.42 1
0 -3 2 69860.9 2361.08 4
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10 3 8 6654.06 1418.57 5
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10 5 10 36.6795 463.775 5
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11 4 -1 11148.2 1898.30 10
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11 2 6 1213.31 913.336 5
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11 3 7 14627.4 2280.38 5
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11 4 8 845.027 630.495 5
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11 2 8 11168.1 2007.42 5
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12 4 -1 7200.73 1705.90 10
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12 5 0 5481.99 1440.78 10
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12 6 1 3996.50 1435.29 10
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12 8 3 434.318 614.462 5
12 3 -1-273.855 600.521 10
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12 4 0 2025.22 1197.63 10
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12 5 1 4104.55 1370.53 10
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12 6 2 5558.04 1686.05 10
12 6 2 5658.99 1394.80 5
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12 7 3 1873.49 670.148 5
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12 8 4 724.283 368.914 5
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12 3 0-384.111 413.228 10
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12 4 1 2611.88 1029.80 10
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12 5 2 1732.81 493.145 5
12 5 2 3459.13 1166.94 10
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12 6 3 8682.80 1740.64 5
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12 7 4 4123.85 1167.34 5
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12 3 1 11638.7 1906.33 10
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12 5 3 2619.99 939.418 10
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12 2 2 31187.2 3148.60 5
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12 3 3 34183.7 3259.80 5
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12 4 4 24659.5 2813.35 5
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12 5 5 8805.64 1686.08 5
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12 3 4 659.912 418.377 5
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12 4 5-837.186 751.112 5
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12 5 6 3841.56 1250.94 5
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12 1 3 13855.9 2158.12 5
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12 3 5-164.117 507.284 5
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12 4 6 4674.18 1337.62 5
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12 1 4 7595.35 1700.83 5
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12 2 5 8722.44 1860.39 5
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12 2 6 21179.5 2871.14 5
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13 6 3 470.480 514.292 5
13 5 3 470.959 638.321 5
13 4 3 2129.67 786.645 5
13 5 4 3624.05 1195.69 5
13 2 2 497.047 513.313 5
13 3 3 217.578 628.524 5
13 4 4 684.353 573.983 5
13 1 2 613.415 661.731 5
13 2 3 4287.40 1210.72 5
13 3 4 6594.60 1524.76 5
0 0 0 0.00 0.00 0
TITL 3269 in P-1
REM P-1 (#2 in standard setting)
CELL 0.71073 9.869697 9.942704 10.033129 73.4503 73.5288 73.9460
ZERR 5.00 0.000915 0.000571 0.000573 0.0050 0.0064 0.0064
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 56496
_shelx_res_file
;
TITL CF solution in P-1
3269.res
created by SHELXL-2019/3 at 15:50:44 on 16-Sep-2026
CELL 0.71073 9.869697 9.942704 10.033129 73.4503 73.5288 73.946
ZERR 1 0.000915 0.000571 0.000573 0.005 0.0064 0.0064
LATT 1
SFAC C H Br Cu N S Si
UNIT 30 50 2 2 2 2 2
L.S. 4
PLAN 7
TEMP -100.15
CONF
BOND
MORE -1
BOND $H
fmap 2
acta
OMIT -3 52
REM
REM
REM
WGHT 0.021700 0.187200
FVAR 6.37893
BR1 3 0.443304 0.166665 0.835105 11.00000 0.01788 0.01598 =
0.01710 0.00099 -0.00396 -0.00516
CU1 4 0.643462 0.010043 0.954832 11.00000 0.01935 0.01641 =
0.01617 -0.00287 -0.00149 -0.00650
S1 6 0.754999 0.153359 1.016682 11.00000 0.01778 0.01480 =
0.01416 -0.00307 -0.00342 -0.00489
SI1 7 0.875098 0.243693 0.698864 11.00000 0.01818 0.01736 =
0.01465 -0.00098 -0.00195 -0.00627
N1 5 0.805904 -0.044014 0.774163 11.00000 0.01372 0.01532 =
0.01522 -0.00366 -0.00416 -0.00375
C1 1 0.658012 0.228866 1.166267 11.00000 0.01345 0.01940 =
0.01460 -0.00508 -0.00579 -0.00401
C2 1 0.624112 0.374591 1.162338 11.00000 0.02462 0.01800 =
0.01779 -0.00213 -0.00591 -0.00458
AFIX 43
H2 2 0.646215 0.441359 1.074519 11.00000 -1.20000
AFIX 0
C3 1 0.557993 0.422647 1.286609 11.00000 0.02995 0.01467 =
0.02756 -0.00720 -0.00766 -0.00260
AFIX 43
H3 2 0.536757 0.522468 1.283898 11.00000 -1.20000
AFIX 0
C4 1 0.522528 0.327089 1.414553 11.00000 0.02585 0.02699 =
0.01890 -0.01059 -0.00611 -0.00115
AFIX 43
H4 2 0.476526 0.360868 1.499371 11.00000 -1.20000
AFIX 0
C5 1 0.554627 0.181556 1.418115 11.00000 0.02399 0.02217 =
0.01429 -0.00139 -0.00624 -0.00618
AFIX 43
H5 2 0.530215 0.115342 1.505759 11.00000 -1.20000
AFIX 0
C6 1 0.622158 0.131920 1.294574 11.00000 0.02216 0.01543 =
0.01924 -0.00261 -0.00707 -0.00684
AFIX 43
H6 2 0.643874 0.032017 1.297541 11.00000 -1.20000
AFIX 0
C7 1 0.756821 0.302677 0.864967 11.00000 0.02247 0.01714 =
0.01697 -0.00142 -0.00397 -0.00826
AFIX 23
H7A 2 0.793498 0.377756 0.882548 11.00000 -1.20000
H7B 2 0.657043 0.344529 0.851143 11.00000 -1.20000
AFIX 0
C8 1 1.067630 0.207756 0.709133 11.00000 0.02261 0.02971 =
0.02564 -0.00373 -0.00258 -0.01146
AFIX 137
H8A 2 1.129729 0.165515 0.629573 11.00000 -1.50000
H8B 2 1.081440 0.140825 0.799549 11.00000 -1.50000
H8C 2 1.093103 0.298004 0.703684 11.00000 -1.50000
AFIX 0
C9 1 0.840019 0.396035 0.545316 11.00000 0.03097 0.02306 =
0.02095 0.00229 -0.00222 -0.00916
AFIX 137
H9A 2 0.852695 0.483819 0.561937 11.00000 -1.50000
H9B 2 0.740823 0.409670 0.535477 11.00000 -1.50000
H9C 2 0.908085 0.374756 0.457758 11.00000 -1.50000
AFIX 0
C10 1 0.821226 0.091115 0.664393 11.00000 0.01752 0.01970 =
0.01217 -0.00302 -0.00192 -0.00471
AFIX 23
H10A 2 0.727342 0.131098 0.635901 11.00000 -1.20000
H10B 2 0.892652 0.063205 0.579862 11.00000 -1.20000
AFIX 0
C11 1 0.760261 -0.138138 0.711638 11.00000 0.02284 0.02317 =
0.01900 -0.00921 -0.00727 -0.00590
AFIX 23
H11A 2 0.832123 -0.154694 0.623141 11.00000 -1.20000
H11B 2 0.666236 -0.088987 0.685868 11.00000 -1.20000
AFIX 0
C12 1 0.745683 -0.282238 0.813873 11.00000 0.02789 0.02019 =
0.02550 -0.01008 -0.00698 -0.00840
AFIX 23
H12A 2 0.667195 -0.266790 0.898499 11.00000 -1.20000
H12B 2 0.719428 -0.342937 0.766290 11.00000 -1.20000
AFIX 0
C13 1 0.885533 -0.358795 0.860914 11.00000 0.02853 0.01736 =
0.02907 -0.00573 -0.00585 -0.00675
AFIX 23
H13A 2 0.959846 -0.389626 0.779328 11.00000 -1.20000
H13B 2 0.869890 -0.445559 0.936751 11.00000 -1.20000
AFIX 0
C14 1 0.938375 -0.260116 0.916728 11.00000 0.01717 0.01938 =
0.02528 -0.00195 -0.00798 -0.00311
AFIX 23
H14A 2 0.871620 -0.242401 1.007412 11.00000 -1.20000
H14B 2 1.035159 -0.307698 0.936562 11.00000 -1.20000
AFIX 0
C15 1 0.947097 -0.117991 0.810569 11.00000 0.01376 0.01785 =
0.02275 -0.00522 -0.00512 -0.00283
AFIX 23
H15A 2 0.979252 -0.055672 0.851440 11.00000 -1.20000
H15B 2 1.019779 -0.135032 0.722678 11.00000 -1.20000
AFIX 0
HKLF 4
REM CF solution in P-1
REM wR2 = 0.0562, GooF = S = 1.050, Restrained GooF = 1.050 for all data
REM R1 = 0.0238 for 3121 Fo > 4sig(Fo) and 0.0289 for all 3479 data
REM 183 parameters refined using 0 restraints
END
WGHT 0.0217 0.1872
REM Highest difference peak 0.390, deepest hole -0.324, 1-sigma level 0.069
Q1 1 0.9773 0.2315 0.6842 11.00000 0.05 0.39
Q2 1 0.4349 0.2212 0.9023 11.00000 0.05 0.39
Q3 1 0.7531 -0.0064 0.9363 11.00000 0.05 0.33
Q4 1 0.3921 0.2784 0.8421 11.00000 0.05 0.32
Q5 1 0.8642 -0.0834 0.7944 11.00000 0.05 0.31
Q6 1 0.7124 -0.1014 0.9497 11.00000 0.05 0.30
Q7 1 0.6268 0.3834 1.2349 11.00000 0.05 0.30
;
_shelx_res_checksum 47608
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
Br Br1 0.44330(2) 0.16667(2) 0.83511(2) 0.01766(7) Uani d 1 . .
Cu Cu1 0.64346(3) 0.01004(3) 0.95483(3) 0.01744(8) Uani d 1 . .
S S1 0.75500(6) 0.15336(6) 1.01668(6) 0.01535(13) Uani d 1 . .
Si Si1 0.87510(7) 0.24369(7) 0.69886(6) 0.01714(15) Uani d 1 . .
N N1 0.80590(19) -0.04401(19) 0.77416(18) 0.0144(4) Uani d 1 . .
C C1 0.6580(2) 0.2289(2) 1.1663(2) 0.0149(5) Uani d 1 . .
C C2 0.6241(3) 0.3746(2) 1.1623(2) 0.0203(5) Uani d 1 . .
H H2 0.646215 0.441359 1.074519 0.024 Uiso calc 1 . .
C C3 0.5580(3) 0.4226(3) 1.2866(2) 0.0237(6) Uani d 1 . .
H H3 0.536757 0.522468 1.283898 0.028 Uiso calc 1 . .
C C4 0.5225(3) 0.3271(3) 1.4146(2) 0.0234(6) Uani d 1 . .
H H4 0.476526 0.360868 1.499371 0.028 Uiso calc 1 . .
C C5 0.5546(3) 0.1816(3) 1.4181(2) 0.0200(5) Uani d 1 . .
H H5 0.530215 0.115342 1.505759 0.024 Uiso calc 1 . .
C C6 0.6222(2) 0.1319(2) 1.2946(2) 0.0181(5) Uani d 1 . .
H H6 0.643874 0.032017 1.297541 0.022 Uiso calc 1 . .
C C7 0.7568(3) 0.3027(2) 0.8650(2) 0.0186(5) Uani d 1 . .
H H7A 0.793498 0.377756 0.882548 0.022 Uiso calc 1 . .
H H7B 0.657043 0.344529 0.851143 0.022 Uiso calc 1 . .
C C8 1.0676(3) 0.2078(3) 0.7091(3) 0.0259(6) Uani d 1 . .
H H8A 1.129729 0.165515 0.629573 0.039 Uiso calc 1 . .
H H8B 1.081440 0.140825 0.799549 0.039 Uiso calc 1 . .
H H8C 1.093103 0.298004 0.703684 0.039 Uiso calc 1 . .
C C9 0.8400(3) 0.3960(3) 0.5453(2) 0.0266(6) Uani d 1 . .
H H9A 0.852695 0.483819 0.561937 0.040 Uiso calc 1 . .
H H9B 0.740823 0.409670 0.535477 0.040 Uiso calc 1 . .
H H9C 0.908085 0.374756 0.457758 0.040 Uiso calc 1 . .
C C10 0.8212(2) 0.0911(2) 0.6644(2) 0.0167(5) Uani d 1 . .
H H10A 0.727342 0.131098 0.635901 0.020 Uiso calc 1 . .
H H10B 0.892652 0.063205 0.579862 0.020 Uiso calc 1 . .
C C11 0.7603(3) -0.1381(2) 0.7116(2) 0.0199(5) Uani d 1 . .
H H11A 0.832123 -0.154694 0.623141 0.024 Uiso calc 1 . .
H H11B 0.666236 -0.088987 0.685868 0.024 Uiso calc 1 . .
C C12 0.7457(3) -0.2822(2) 0.8139(3) 0.0225(5) Uani d 1 . .
H H12A 0.667195 -0.266790 0.898499 0.027 Uiso calc 1 . .
H H12B 0.719428 -0.342937 0.766290 0.027 Uiso calc 1 . .
C C13 0.8855(3) -0.3588(3) 0.8609(3) 0.0246(6) Uani d 1 . .
H H13A 0.959846 -0.389626 0.779328 0.030 Uiso calc 1 . .
H H13B 0.869890 -0.445559 0.936751 0.030 Uiso calc 1 . .
C C14 0.9384(3) -0.2601(2) 0.9167(2) 0.0207(5) Uani d 1 . .
H H14A 0.871620 -0.242401 1.007412 0.025 Uiso calc 1 . .
H H14B 1.035159 -0.307698 0.936562 0.025 Uiso calc 1 . .
C C15 0.9471(2) -0.1180(2) 0.8106(2) 0.0179(5) Uani d 1 . .
H H15A 0.979252 -0.055672 0.851440 0.021 Uiso calc 1 . .
H H15B 1.019779 -0.135032 0.722678 0.021 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
Br1 0.01788(13) 0.01598(12) 0.01710(13) -0.00516(10) -0.00396(10) 0.00099(9)
Cu1 0.01935(16) 0.01641(15) 0.01617(15) -0.00650(12) -0.00149(13) -0.00287(12)
S1 0.0178(3) 0.0148(3) 0.0142(3) -0.0049(2) -0.0034(2) -0.0031(2)
Si1 0.0182(3) 0.0174(3) 0.0147(3) -0.0063(3) -0.0020(3) -0.0010(3)
N1 0.0137(10) 0.0153(9) 0.0152(9) -0.0038(8) -0.0042(8) -0.0037(8)
C1 0.0134(11) 0.0194(12) 0.0146(11) -0.0040(10) -0.0058(10) -0.0051(9)
C2 0.0246(13) 0.0180(12) 0.0178(12) -0.0046(10) -0.0059(11) -0.0021(10)
C3 0.0300(14) 0.0147(12) 0.0276(13) -0.0026(11) -0.0077(12) -0.0072(10)
C4 0.0259(14) 0.0270(14) 0.0189(12) -0.0011(11) -0.0061(11) -0.0106(11)
C5 0.0240(13) 0.0222(13) 0.0143(11) -0.0062(11) -0.0062(10) -0.0014(10)
C6 0.0222(13) 0.0154(12) 0.0192(12) -0.0068(10) -0.0071(10) -0.0026(9)
C7 0.0225(13) 0.0171(12) 0.0170(12) -0.0083(10) -0.0040(10) -0.0014(9)
C8 0.0226(13) 0.0297(14) 0.0256(13) -0.0115(11) -0.0026(11) -0.0037(11)
C9 0.0310(15) 0.0231(13) 0.0209(13) -0.0092(12) -0.0022(12) 0.0023(11)
C10 0.0175(12) 0.0197(12) 0.0122(11) -0.0047(10) -0.0019(10) -0.0030(9)
C11 0.0228(13) 0.0232(13) 0.0190(12) -0.0059(11) -0.0073(11) -0.0092(10)
C12 0.0279(14) 0.0202(13) 0.0255(13) -0.0084(11) -0.0070(11) -0.0101(10)
C13 0.0285(14) 0.0174(12) 0.0291(14) -0.0067(11) -0.0058(12) -0.0057(11)
C14 0.0172(12) 0.0194(12) 0.0253(13) -0.0031(10) -0.0080(11) -0.0019(10)
C15 0.0138(12) 0.0178(12) 0.0228(12) -0.0028(10) -0.0051(10) -0.0052(10)
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'
Br Br -0.2901 2.4595 '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'
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 . . 98.95(5) y
N1 Cu1 Br1 . . 100.62(5) y
N1 Cu1 Br1 . 2_657 123.97(5) y
S1 Cu1 Br1 . . 109.379(19) y
S1 Cu1 Br1 . 2_657 110.223(18) y
Br1 Cu1 Br1 2_657 . 112.332(14) y
Cu1 Br1 Cu1 2_657 . 67.668(13) ?
Br1 Cu1 Cu1 2_657 2_657 57.513(12) ?
Br1 Cu1 Cu1 . 2_657 54.819(12) ?
S1 Cu1 Cu1 . 2_657 127.45(2) ?
N1 Cu1 Cu1 . 2_657 131.44(5) ?
C1 S1 Cu1 . . 116.49(7) ?
C1 S1 C7 . . 105.35(10) ?
C7 S1 Cu1 . . 101.37(8) ?
C8 Si1 C7 . . 108.62(11) ?
C8 Si1 C9 . . 109.66(12) ?
C8 Si1 C10 . . 114.59(11) ?
C9 Si1 C7 . . 106.74(11) ?
C9 Si1 C10 . . 104.44(11) ?
C10 Si1 C7 . . 112.43(10) ?
C10 N1 Cu1 . . 108.05(13) y
C11 N1 Cu1 . . 110.20(13) y
C11 N1 C10 . . 107.77(16) y
C15 N1 Cu1 . . 112.46(13) y
C15 N1 C10 . . 109.70(17) y
C15 N1 C11 . . 108.56(17) y
C2 C1 S1 . . 123.93(17) ?
C2 C1 C6 . . 119.8(2) ?
C6 C1 S1 . . 116.20(17) ?
C1 C2 H2 . . 120.1 ?
C3 C2 C1 . . 119.8(2) ?
C3 C2 H2 . . 120.1 ?
C2 C3 H3 . . 119.6 ?
C4 C3 C2 . . 120.7(2) ?
C4 C3 H3 . . 119.6 ?
C3 C4 H4 . . 120.3 ?
C3 C4 C5 . . 119.4(2) ?
C5 C4 H4 . . 120.3 ?
C4 C5 H5 . . 119.8 ?
C4 C5 C6 . . 120.4(2) ?
C6 C5 H5 . . 119.8 ?
C1 C6 H6 . . 120.1 ?
C5 C6 C1 . . 119.8(2) ?
C5 C6 H6 . . 120.1 ?
S1 C7 Si1 . . 110.73(12) ?
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 . . 106.7 ?
Si1 C10 H10B . . 106.7 ?
N1 C10 Si1 . . 122.41(15) ?
N1 C10 H10A . . 106.7 ?
N1 C10 H10B . . 106.7 ?
H10A C10 H10B . . 106.6 ?
N1 C11 H11A . . 109.2 ?
N1 C11 H11B . . 109.2 ?
N1 C11 C12 . . 112.25(18) ?
H11A C11 H11B . . 107.9 ?
C12 C11 H11A . . 109.2 ?
C12 C11 H11B . . 109.2 ?
C11 C12 H12A . . 109.4 ?
C11 C12 H12B . . 109.4 ?
H12A C12 H12B . . 108.0 ?
C13 C12 C11 . . 111.02(19) ?
C13 C12 H12A . . 109.4 ?
C13 C12 H12B . . 109.4 ?
C12 C13 H13A . . 109.6 ?
C12 C13 H13B . . 109.6 ?
C12 C13 C14 . . 110.39(19) ?
H13A C13 H13B . . 108.1 ?
C14 C13 H13A . . 109.6 ?
C14 C13 H13B . . 109.6 ?
C13 C14 H14A . . 109.3 ?
C13 C14 H14B . . 109.3 ?
H14A C14 H14B . . 108.0 ?
C15 C14 C13 . . 111.55(19) ?
C15 C14 H14A . . 109.3 ?
C15 C14 H14B . . 109.3 ?
N1 C15 C14 . . 111.56(18) ?
N1 C15 H15A . . 109.3 ?
N1 C15 H15B . . 109.3 ?
C14 C15 H15A . . 109.3 ?
C14 C15 H15B . . 109.3 ?
H15A C15 H15B . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 Cu1 . 2.5197(4) y
Br1 Cu1 2_657 2.4416(4) y
Cu1 Cu1 2_657 2.7631(6) y
Cu1 S1 . 2.3208(6) y
Cu1 N1 . 2.1391(18) ?
S1 C1 . 1.778(2) ?
S1 C7 . 1.798(2) y
Si1 C7 . 1.887(2) ?
Si1 C8 . 1.861(2) ?
Si1 C9 . 1.863(2) ?
Si1 C10 . 1.885(2) ?
N1 C10 . 1.489(3) ?
N1 C11 . 1.483(3) ?
N1 C15 . 1.478(3) ?
C1 C2 . 1.385(3) ?
C1 C6 . 1.391(3) ?
C2 H2 . 0.9500 ?
C2 C3 . 1.384(3) ?
C3 H3 . 0.9500 ?
C3 C4 . 1.381(3) ?
C4 H4 . 0.9500 ?
C4 C5 . 1.385(3) ?
C5 H5 . 0.9500 ?
C5 C6 . 1.386(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 . 1.523(3) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 C13 . 1.514(3) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.520(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.515(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 . . . . -124.41(19) ?
Cu1 S1 C1 C6 . . . . 58.85(19) ?
Cu1 S1 C7 Si1 . . . . -64.89(12) ?
Cu1 N1 C10 Si1 . . . . 60.00(19) ?
Cu1 N1 C11 C12 . . . . -64.1(2) ?
Cu1 N1 C15 C14 . . . . 62.6(2) ?
S1 C1 C2 C3 . . . . -175.05(18) ?
S1 C1 C6 C5 . . . . 175.94(17) ?
N1 C11 C12 C13 . . . . -56.6(3) ?
C1 S1 C7 Si1 . . . . 173.31(11) ?
C1 C2 C3 C4 . . . . -1.3(4) ?
C2 C1 C6 C5 . . . . -0.9(3) ?
C2 C3 C4 C5 . . . . 0.4(4) ?
C3 C4 C5 C6 . . . . 0.2(4) ?
C4 C5 C6 C1 . . . . 0.1(4) ?
C6 C1 C2 C3 . . . . 1.6(4) ?
C7 S1 C1 C2 . . . . -13.0(2) ?
C7 S1 C1 C6 . . . . 170.27(17) ?
C7 Si1 C10 N1 . . . . -53.0(2) ?
C8 Si1 C7 S1 . . . . -72.86(14) ?
C8 Si1 C10 N1 . . . . 71.6(2) ?
C9 Si1 C7 S1 . . . . 168.97(12) ?
C9 Si1 C10 N1 . . . . -168.38(18) ?
C10 Si1 C7 S1 . . . . 55.03(15) ?
C10 N1 C11 C12 . . . . 178.24(19) ?
C10 N1 C15 C14 . . . . -177.15(17) ?
C11 N1 C10 Si1 . . . . 179.07(16) ?
C11 N1 C15 C14 . . . . -59.6(2) ?
C11 C12 C13 C14 . . . . 51.7(3) ?
C12 C13 C14 C15 . . . . -52.5(3) ?
C13 C14 C15 N1 . . . . 57.5(3) ?
C15 N1 C10 Si1 . . . . -62.9(2) ?
C15 N1 C11 C12 . . . . 59.5(2) ?
Cu1 Br1 Cu1 I1 2_566 . . 2_566 0 y
Cu1 Br1 Cu1 I1 2_566 2_566 . . 0 y