#------------------------------------------------------------------------------
#$Date: 2025-04-05 13:36:50 +0200 (Sat, 05 Apr 2025) $
#$Revision: 299180 $
#$URL: svn://www.crystallography.net/cod/cif/2/02/34/2023412.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_2023412
loop_
_publ_author_name
'Landee, Christopher P.'
'Dickie, Diane A.'
'Turnbull, Mark M.'
_publ_section_title
;
CuBr2 complexes with 3,5-disubstituted pyridine ligands.
;
_journal_coeditor_code WM5752
_journal_issue 'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first 243
_journal_page_last 247
_journal_paper_doi 10.1107/S2056989025001343
_journal_volume 81
_journal_year 2025
_chemical_formula_iupac '[Cu Br2 (C5 H3 Cl2 N)2]'
_chemical_formula_moiety 'C10 H6 Br2 Cl4 Cu N2'
_chemical_formula_sum 'C10 H6 Br2 Cl4 Cu N2'
_chemical_formula_weight 519.33
_chemical_name_systematic
;
catena-Poly[[bis(3,5-dichloropyridine)copper(II)]-di-\m-bromido]
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2ybc'
_space_group_name_H-M_alt 'P 1 21/c 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 91.453(4)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 3.86683(17)
_cell_length_b 14.1943(6)
_cell_length_c 13.7347(6)
_cell_measurement_reflns_used 4275
_cell_measurement_temperature 120.00(10)
_cell_measurement_theta_max 73.6232
_cell_measurement_theta_min 3.1108
_cell_volume 753.61(6)
_computing_cell_refinement
;
CrysAlisPro (Agilent Technologies, 2011)
;
_computing_data_collection
;
CrysAlisPro (Agilent Technologies, 2011)
;
_computing_data_reduction
;
CrysAlisPro (Agilent Technologies, 2011)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature 120(2)
_diffrn_detector_area_resol_mean 10.6501
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type 'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method '\w scans'
_diffrn_radiation_monochromator mirror
_diffrn_radiation_source 'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type CuK\a
_diffrn_radiation_wavelength 1.54184
_diffrn_reflns_av_R_equivalents 0.0523
_diffrn_reflns_av_unetI/netI 0.0261
_diffrn_reflns_limit_h_max 4
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 8288
_diffrn_reflns_theta_full 67.684
_diffrn_reflns_theta_max 73.792
_diffrn_reflns_theta_min 4.480
_exptl_absorpt_coefficient_mu 14.670
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.53087
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent Technologies, 2011
;
_exptl_crystal_colour green
_exptl_crystal_density_diffrn 2.289
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description rod
_exptl_crystal_F_000 494
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.04
_exptl_crystal_size_min 0.04
_refine_diff_density_max 1.147
_refine_diff_density_min -0.853
_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 88
_refine_ls_number_reflns 1513
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.050
_refine_ls_R_factor_all 0.0422
_refine_ls_R_factor_gt 0.0393
_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^)+(0.0663P)^2^+1.7392P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0995
_refine_ls_wR_factor_ref 0.1020
_reflns_number_gt 1406
_reflns_number_total 1513
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file wm5752.cif
_cod_data_source_block 1
_cod_depositor_comments
'Adding full bibliography for 2023412--2023413.cif.'
_cod_original_cell_volume 753.62(5)
_cod_original_sg_symbol_H-M 'P 21/c'
_cod_database_code 2023412
_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 0 0 114570. 2420.24 21
1 0 0 112242. 2528.58 2
1 0 0 116094. 2631.46 18
1 0 0 118465. 2098.27 5
2 0 0 30759.5 1389.59 22
2 0 0 35326.7 2190.59 18
-2 0 0 35526.0 2051.76 21
2 0 0 31848.9 1437.22 5
2 0 0 33657.1 2109.47 2
3 0 0 41993.4 1481.94 15
-3 0 0 39770.9 1314.78 26
-3 0 0 38364.8 2880.63 21
-3 0 0 40685.3 2587.38 20
3 0 0 44117.4 1617.07 27
3 0 0 41191.7 3063.28 18
4 0 0 8796.70 733.796 15
4 0 0 9688.70 866.815 27
4 0 0 8747.57 792.944 17
0 -1 0 41.5236 82.2685 1
0 1 0-13.8261 85.6558 19
0 1 0 41.5985 83.1938 20
1 1 0 2161.66 349.466 5
1 1 0 1936.68 416.808 2
1 -1 0 2091.14 437.637 2
1 -1 0 2079.11 478.660 18
-1 -1 0 2237.92 406.452 21
-1 1 0 1948.88 412.665 21
1 1 0 2228.24 442.187 18
1 -1 0 2040.82 320.178 5
1 1 0 2025.47 306.851 22
-2 1 0 35662.3 1881.96 20
-2 1 0 35176.5 2091.17 21
2 1 0 32605.3 1547.52 5
2 1 0 36626.8 2164.08 18
2 -1 0 29360.5 1423.24 22
2 -1 0 37129.5 2283.49 18
2 1 0 31287.4 1357.91 22
-2 -1 0 34137.9 1978.72 21
2 -1 0 35875.8 1995.05 1
2 -1 0 37456.1 2206.45 2
2 -1 0 28624.6 1316.33 5
2 1 0 33622.3 2071.21 2
3 1 0 30852.2 1338.08 27
3 -1 0 27417.9 1232.82 15
-3 1 0 24939.3 2357.92 21
-3 -1 0 29918.1 2293.30 20
3 -1 0 27792.9 2580.11 18
3 -1 0 28634.5 1357.13 27
-3 -1 0 26533.2 2364.18 21
-3 1 0 26420.6 1150.49 26
3 1 0 28374.2 1201.27 15
-3 1 0 27582.1 2138.06 20
-4 1 0 19969.2 944.509 26
4 -1 0 17864.2 1051.74 17
4 -1 0 18738.9 1066.52 15
4 1 0 21513.4 1092.31 15
4 1 0 22539.4 1244.13 27
4 1 0 20487.5 1184.39 17
4 -1 0 20879.2 1235.08 27
0 -2 0 71459.9 1422.95 1
0 2 0 65815.5 1487.10 19
0 2 0 52320.6 1157.06 20
1 2 0 39946.8 1446.97 18
-1 -2 0 45370.7 1557.55 21
1 2 0 50432.4 1530.64 19
1 2 0 42810.2 1329.79 22
1 2 0 42647.4 1629.68 2
1 2 0 43205.7 1516.73 5
2 2 0 38325.3 2258.23 2
2 -2 0 38122.7 2384.03 18
2 2 0 40749.6 2233.67 18
-2 -2 0 39391.0 2174.94 21
2 -2 0 37653.7 2174.21 1
2 2 0 39213.1 1842.43 5
2 2 0 36103.8 1496.56 22
-2 2 0 37881.7 2308.49 21
-2 2 0 38320.3 1911.99 20
3 -2 0 23879.1 2130.53 1
3 -2 0 23906.9 2483.76 18
3 2 0 28408.1 1188.37 15
-3 2 0 25857.9 1194.55 26
-3 -2 0 26987.8 2268.99 20
-3 -2 0 25172.3 2261.62 21
3 2 0 29335.5 1321.12 27
3 -2 0 27341.7 1350.47 27
-3 2 0 24584.3 2437.33 21
3 2 0 27770.6 2520.99 2
3 -2 0 27657.7 1250.83 15
4 2 0 106.005 356.229 27
4 -2 0 436.691 357.334 15
4 -2 0-70.4250 432.084 27
4 2 0 71.9946 340.137 17
-4 2 0 196.062 306.167 26
4 -2 0 200.346 281.151 17
0 3 0 18.7662 213.396 20
0 -3 0 117.373 263.169 1
0 -3 0 76.9180 110.608 18
0 3 0 43.4111 252.249 19
1 3 0 237780. 3614.19 19
-1 -3 0 228576. 3687.95 21
1 3 0 229363. 3089.61 4
1 3 0 234094. 3418.31 22
-1 3 0 206111. 4015.96 21
-1 3 0 208756. 3115.66 20
1 3 0 240716. 3942.63 5
1 3 0 222011. 3829.93 2
1 -3 0 211708. 3941.90 1
-1 3 0 202761. 2271.41 3
1 -3 0 226299. 4105.32 18
2 -3 0 14927.4 1474.29 1
2 -3 0 13449.8 1474.26 18
-2 3 0 14887.9 1549.79 21
-2 -3 0 15384.1 1406.43 21
2 3 0 13507.3 968.674 22
-2 3 0 13879.4 1185.18 20
2 3 0 14910.9 1436.95 2
3 3 0 159080. 6131.38 2
3 -3 0 148055. 2934.75 15
-3 3 0 143527. 2891.14 26
3 -3 0 140211. 5374.85 1
3 3 0 154970. 2968.05 27
3 3 0 147499. 3005.02 17
-3 -3 0 139532. 5275.78 21
-3 3 0 148527. 6137.49 21
-3 -3 0 164134. 5589.88 20
3 3 0 153599. 2784.75 15
-3 3 0 136894. 2571.41 24
3 -3 0 146142. 5919.54 18
3 -3 0 148751. 3212.63 27
4 -3 0 27220.0 1290.25 15
4 -3 0 25580.1 1376.61 27
4 3 0 26183.5 1325.71 17
-4 3 0 26246.2 1192.57 26
4 3 0 30038.5 1410.59 27
-4 -3 0 27063.4 1174.34 23
0 -4 0 435937. 3029.33 18
0 4 0 491309. 5835.27 19
-1 -4 0 194038. 3712.60 21
1 -4 0 157815. 3768.88 1
1 4 0 205199. 3814.76 19
1 4 0 184341. 3711.90 2
1 -4 0 161062. 3604.74 18
-1 4 0 161116. 3967.77 21
1 4 0 185433. 3199.57 4
-1 4 0 149542. 3053.91 20
1 4 0 182241. 3353.33 22
-2 4 0 61242.0 3276.60 21
2 4 0 69109.3 3137.70 2
-2 -4 0 62633.4 2873.79 21
-2 4 0 61245.1 2509.10 20
2 -4 0 58753.5 3055.48 18
2 -4 0 62575.6 3149.93 1
-3 4 0 142.659 328.310 26
-3 4 0 1120.87 658.604 21
3 4 0 369.045 459.241 2
3 -4 0-2202.96 755.411 1
-3 -4 0 387.993 493.237 21
3 4 0 895.840 396.717 15
3 4 0 570.505 384.191 17
-3 4 0 134.582 257.278 24
3 -4 0-1273.91 722.964 18
3 -4 0 616.288 426.716 27
3 4 0 1320.46 456.768 27
3 -4 0 173.227 368.856 15
4 4 0 14489.5 1010.32 27
-4 4 0 14075.1 938.482 26
4 4 0 11732.3 892.217 17
4 -4 0 11942.9 1005.73 27
4 -4 0 14159.0 967.478 15
-4 -4 0 13364.4 818.215 23
0 -5 0 117.986 371.343 1
0 -5 0-126.825 158.340 18
0 5 0 335.007 364.295 19
1 5 0 987.217 399.111 2
1 -5 0 1285.64 569.260 1
1 -5 0 921.820 431.388 18
-1 -5 0 1100.28 334.601 1
-1 -5 0 1090.15 456.691 21
1 5 0 902.247 378.714 22
1 5 0 1512.03 402.671 4
-1 5 0 424.251 324.938 20
1 5 0 1202.46 436.858 19
2 -5 0 64636.0 3443.27 1
-2 5 0 64419.3 3614.62 21
-2 -5 0 65325.4 3075.91 21
2 5 0 66936.3 3196.63 2
2 -5 0 56982.2 3071.84 18
3 -5 0 116.317 374.755 27
3 -5 0 224.534 318.293 15
-3 5 0-37.8559 292.465 24
3 5 0 919.620 371.432 27
3 5 0 378.917 332.720 17
-3 5 0 138.359 304.924 26
4 5 0 1790.83 543.088 27
4 -5 0 1097.49 526.513 27
4 5 0 1534.75 481.204 17
-4 5 0 2635.55 516.753 26
4 -5 0 2072.27 482.008 15
-4 -5 0 1692.02 360.283 23
0 6 0 126844. 3845.21 19
0 -6 0 139893. 3957.79 1
-1 6 0 117422. 4131.19 19
-1 -6 0 136124. 3174.81 1
1 -6 0 126386. 3437.72 18
1 6 0 128723. 3443.31 4
-1 6 0 102706. 2836.44 20
1 6 0 136859. 3996.61 19
1 -6 0 119012. 3852.81 1
-1 -6 0 120768. 3646.70 21
1 6 0 118368. 3417.16 2
2 6 0 2506.19 691.413 2
2 -6 0 643.150 424.187 18
-2 -6 0 2223.63 724.422 21
-2 6 0 1467.77 713.712 19
2 -6 0 739.186 540.831 1
3 6 0 143.619 302.466 17
3 -6 0-127.229 386.995 27
3 6 0 218.777 329.260 27
-3 6 0 42.7628 322.302 24
3 -6 0 215.174 377.077 15
-3 -6 0 241.166 244.425 23
-3 6 0-412.988 311.571 26
4 -6 0 39449.5 1427.68 15
4 6 0 42626.3 1500.58 17
4 6 0 43151.5 1744.31 27
-4 6 0 42799.4 1465.71 26
0 7 0 104.777 440.139 19
0 -7 0-276.199 486.190 1
-1 7 0 31658.8 2324.38 19
1 7 0 34283.6 2240.91 19
1 -7 0 35134.3 1855.31 18
1 -7 0 32284.6 2199.83 1
1 7 0 33889.7 1950.96 2
-1 -7 0 31303.7 2062.95 21
1 7 0 32675.6 1939.92 4
-2 -7 0 36399.9 2551.41 21
2 7 0 35614.9 2493.82 2
2 -7 0 29039.0 2274.08 18
-2 7 0 29819.0 2667.14 19
2 -7 0 35444.4 2877.83 1
-3 -7 0 46589.4 1477.16 23
3 7 0 45370.3 1742.83 17
3 -7 0 43552.0 1841.53 15
3 7 0 49194.7 2015.96 27
-3 7 0 43989.6 1705.27 26
-3 7 0 43813.0 1804.28 24
4 7 0 22095.0 1032.57 17
-4 7 0 14262.7 722.373 14
4 -7 0 17786.4 1035.71 27
4 -7 0 18044.0 921.383 15
-4 7 0 22352.6 1020.06 26
4 7 0 17244.5 1145.26 27
0 8 0 233989. 6218.32 19
0 -8 0 256489. 6024.39 1
1 8 0 36398.8 2095.31 2
-1 -8 0 36238.0 2402.08 21
-1 8 0 37184.3 2659.78 19
1 8 0 37414.2 2295.35 4
1 -8 0 38940.2 2603.70 1
1 8 0 39375.4 2619.35 19
2 8 0 4090.32 679.827 27
-2 8 0 1784.87 378.308 26
2 8 0 4268.11 523.849 13
2 -8 0 1073.58 525.759 18
2 8 0 5244.79 1019.91 2
2 -8 0 1340.13 465.613 15
2 -8 0 3635.08 1058.01 1
2 8 0 4305.16 542.836 17
-2 -8 0 3223.51 923.055 21
-2 8 0 2820.16 586.085 24
-2 8 0 1592.80 785.700 19
3 8 0 5165.26 647.405 17
-3 8 0 5356.20 737.765 26
3 -8 0 5415.92 816.429 27
3 8 0 5224.64 806.374 27
-3 8 0 5563.57 751.066 24
3 -8 0 5646.62 770.773 15
-4 8 0 11246.2 705.639 26
4 -8 0 11592.8 777.103 27
4 -8 0 7865.67 566.476 15
4 8 0 9539.60 644.619 17
-4 8 0 6307.74 467.582 14
0 -9 0-70.9675 408.030 1
0 9 0 157.701 402.318 19
1 9 0 38157.1 2489.79 4
-1 -9 0 35859.0 2527.93 21
1 9 0 39029.6 2810.68 19
1 -9 0 40639.5 2794.68 1
-1 9 0 41778.6 3033.75 19
-2 9 0 77237.1 4498.91 19
-2 9 0 81444.8 1969.80 26
2 -9 0 87686.6 4907.00 1
-2 -9 0 98653.8 4524.39 21
2 9 0 53620.3 2441.01 27
2 9 0 89736.9 2312.92 17
2 9 0 87373.3 2144.83 13
-2 9 0 92818.0 2488.56 24
2 -9 0 60194.8 2173.59 15
3 -9 0 25699.5 1540.67 27
3 9 0 26548.3 1298.74 17
3 -9 0 24003.4 1378.66 15
-3 9 0 28142.2 1301.69 26
3 9 0 26043.5 1063.48 13
4 -9 0 172.271 227.091 27
-4 9 0-19.7523 156.251 26
4 9 0 112.866 183.719 17
0 10 0 130069. 4973.10 4
0 10 0 139051. 5513.05 19
1 10 0 4713.87 1027.13 4
1 -10 0 5626.40 1200.68 1
1 10 0 7145.29 529.422 25
-1 10 0 5261.59 1172.45 19
-1 -10 0 5945.21 1136.78 21
-1 10 0 7012.79 600.430 24
-1 10 0 7599.53 776.853 6
1 10 0 5419.11 1166.74 19
1 10 0 7319.16 640.603 13
-2 10 0 35467.7 1589.25 24
2 10 0 35131.6 1413.39 13
2 10 0 35858.7 1518.51 17
-3 10 0 13172.1 842.674 26
3 10 0 13871.3 914.331 17
3 10 0 11521.2 699.941 13
3 -10 0 14039.0 1096.14 27
3 -10 0 11678.7 972.443 15
-3 10 0 13781.4 1019.96 24
0 11 0 1591.94 853.587 4
0 11 0 1609.64 653.195 6
0 11 0 1961.93 771.755 19
0 11 0 1393.32 584.514 13
1 -11 0 1929.19 781.290 1
-1 -11 0 1292.68 568.287 21
1 11 0 2711.59 833.479 4
-1 11 0 2286.29 847.644 19
1 11 0 1468.95 400.071 13
1 11 0 2079.68 408.385 25
1 11 0 1928.95 797.718 19
2 -11 0 986.864 514.849 27
2 11 0 799.470 348.347 17
2 -11 0 471.651 410.344 15
-2 11 0 112.655 299.751 24
2 11 0 384.049 304.733 13
3 -11 0 2173.49 518.950 27
-3 11 0 1887.76 521.287 24
3 11 0 518.220 287.121 17
3 11 0 549.724 215.300 13
3 -11 0 1015.19 398.352 15
-3 11 0 1111.11 318.172 26
0 12 0 20784.8 1153.63 25
0 12 0 24726.1 1291.82 6
0 12 0 21549.7 1127.66 13
1 -12 0 755.120 408.589 15
1 12 0 553.150 315.169 13
2 12 0 90800.0 2242.61 13
2 -12 0 85101.2 2425.40 15
-2 12 0 84720.5 2292.67 24
3 -12 0 14488.2 799.211 15
-3 12 0 14286.5 824.515 24
3 12 0 14178.4 659.774 13
3 12 0 16214.5 735.539 17
0 13 0 315.589 429.252 6
0 13 0 331.871 336.811 13
1 13 0 25687.0 1302.82 13
1 -13 0 27011.6 1312.14 15
2 13 0 83479.9 2071.62 13
2 -13 0 86668.2 2258.56 15
2 -13 0 83962.9 2305.95 27
3 13 0 10400.4 483.351 13
-3 13 0 10365.6 590.913 14
3 -13 0 12033.4 637.304 27
0 14 0 242.799 305.371 6
0 14 0 479.744 291.352 13
1 14 0 7580.91 692.061 13
1 -14 0 8548.38 740.414 15
2 -14 0 448.378 331.374 27
-2 14 0 557.092 264.444 24
-2 14 0 666.522 281.767 8
2 14 0 350.646 247.897 13
2 -14 0 123.214 291.482 15
0 15 0 803.235 366.015 13
1 15 0 11088.6 806.537 13
1 -15 0 10008.0 751.025 15
2 -15 0 8412.97 525.919 15
-2 15 0 7356.68 454.546 8
2 15 0 8151.74 533.171 13
2 -15 0 7986.12 552.428 27
0 16 0 178.269 183.839 13
0 -16 0 462.022 248.648 15
1 16 0 49238.4 1352.75 13
1 -16 0 48930.0 1276.21 15
2 16 0 11114.0 485.196 13
0 -17 0 634.547 212.861 15
1 -17 0 12117.3 540.567 27
-1 17 0 11427.2 536.186 8
4 0 -1 337.718 403.941 27
4 0 -1 566.566 413.180 17
4 0 -1-28.0247 284.370 15
-3 0 1 503.321 320.309 26
-3 0 1 939.992 752.586 21
3 0 -1 1007.24 683.528 18
3 0 -1 1407.83 462.276 15
-3 0 1-97.2179 416.388 20
3 0 -1 1982.59 505.683 27
-2 0 1 170.073 369.832 21
2 0 -1 34.7421 477.577 18
2 0 -1 174.255 321.232 2
1 0 -1 227.812 153.556 5
-1 0 1 85.9269 248.671 21
1 0 -1 94.0504 133.210 22
1 0 -1-50.5597 254.944 2
1 0 -1-21.5800 287.507 18
0 0 -1 12.2826 96.0697 20
0 0 1 49.4579 60.0510 19
0 0 1 20.0217 70.4226 1
0 0 1 27.3462 86.4949 3
-1 0 -1-29.6763 237.410 21
1 0 1 96.0563 321.124 18
1 0 1-46.7468 290.811 2
1 0 1-21.0616 238.885 5
-2 0 -1 692.313 722.146 21
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1 -2 14 8808.04 621.699 7
1 2 14 8991.11 613.090 11
1 -2 14 9424.86 738.674 11
2 2 14 13402.1 641.657 7
2 -2 14 13593.9 712.542 11
-2 3 14 3352.59 402.143 9
2 3 -14 2424.61 341.727 25
2 -3 -14 2022.17 357.935 25
-2 -3 14 3458.87 329.421 23
-2 -3 14 3751.55 443.751 9
-1 -3 14-226.533 324.819 9
-1 3 14-118.317 209.660 9
1 3 -14 7.81704 353.359 25
-1 3 14 68.1440 303.137 8
-1 -3 14 94.1260 206.720 23
0 3 14 28859.4 1245.48 8
0 3 -14 32185.7 1241.74 25
0 3 -14 28446.1 1234.75 24
0 -3 14 29053.1 1115.56 23
0 3 14 30815.8 1292.04 7
0 -3 14 30420.5 1276.10 9
-1 3 -14 33961.3 1175.46 24
1 3 14 37709.6 1388.29 7
1 -3 14 37488.8 1382.88 11
2 3 14 18423.0 740.518 7
2 -3 14 18148.5 793.242 11
-2 4 14 11298.8 608.564 9
-2 4 14 11926.4 654.100 8
2 4 -14 9647.79 560.983 25
2 4 -14 11722.7 704.904 24
-2 -4 14 11544.0 578.092 23
-2 -4 14 11924.2 678.858 9
-1 4 14 5332.29 612.558 8
1 4 -14 5826.59 605.003 25
1 4 -14 6255.08 670.603 24
-1 -4 14 5439.57 495.074 23
-1 -4 14 5858.27 610.613 9
0 4 14 78894.8 1974.08 8
0 4 -14 80421.5 2054.90 24
0 -4 14 77191.9 1831.47 23
0 4 14 77430.6 1947.84 7
0 -4 14 79333.1 2018.30 9
-1 4 -14 2502.51 374.179 24
1 4 14 2574.87 423.379 7
1 -4 14 2491.15 424.323 11
-2 4 -14 2401.53 313.076 26
2 4 14 2402.73 305.759 7
2 -4 14 2088.97 297.805 11
2 5 -14 1393.36 240.872 25
2 5 -14 1684.08 301.326 24
-2 5 14 1802.33 289.916 8
-2 -5 14 1892.45 268.608 23
-2 -5 14 1835.38 272.804 9
-1 -5 14-206.985 290.295 9
1 5 -14-365.023 357.699 25
1 5 -14-180.236 302.481 24
-1 5 14-80.6238 281.715 8
-1 -5 14-176.099 253.372 23
-1 5 14-383.076 249.731 7
0 -5 14-20.5988 241.736 9
0 5 -14 174.114 274.607 25
0 5 -14-62.9767 278.855 24
0 5 14-365.099 302.506 8
0 -5 14-3.17701 215.354 23
0 5 14 13.6636 252.271 7
-1 5 -14 8.05897 231.562 24
1 5 14 131.095 270.425 7
1 -5 14 426.823 279.944 11
-2 5 -14 4483.27 365.266 26
2 -5 14 5105.86 381.393 11
-2 6 14 41369.6 1038.86 8
2 6 -14 35298.8 862.622 25
2 6 -14 36859.1 949.032 24
-2 -6 14 42406.6 1003.45 23
-2 -6 14 36036.2 848.761 9
-1 6 14 8308.95 650.910 8
1 6 -14 8890.68 642.538 25
1 6 -14 8644.10 682.875 24
-1 -6 14 8610.17 597.143 23
-1 -6 14 8978.74 629.232 9
0 6 14 51186.6 1456.80 8
0 6 -14 57097.2 1478.65 25
0 6 -14 57091.6 1677.83 24
0 -6 14 54165.3 1494.28 23
0 6 14 50841.2 1407.25 7
0 -6 14 56718.0 1597.36 9
-1 6 -14 4419.28 453.290 24
1 6 14 4697.31 450.093 7
1 -6 14 4716.57 483.556 11
1 -6 14 4224.44 364.177 16
2 -6 14 655.767 166.331 11
-2 -7 14 3140.26 273.771 23
-1 -7 14 578.478 223.949 9
1 7 -14 439.722 251.832 25
1 7 -14 667.004 269.338 24
-1 7 14 297.172 232.671 8
-1 -7 14 632.944 246.390 23
0 7 -14 6577.65 517.511 25
0 7 14 5626.14 466.952 8
0 7 -14 7333.04 616.984 24
0 -7 14 7099.47 555.434 23
0 7 14 5854.21 461.460 7
0 -7 14 6579.14 549.645 9
-1 7 -14 33478.1 1097.69 24
1 7 14 29574.1 936.399 7
1 -7 14 35958.8 1048.90 11
1 -7 14 32072.0 872.584 16
1 8 -14 9086.22 550.202 25
-1 8 14 8090.16 547.158 8
1 8 -14 8082.25 538.876 24
-1 -8 14 9101.62 541.021 23
-1 -8 14 7826.83 448.745 9
0 8 -14 1444.89 283.568 25
0 8 -14 1358.91 312.656 24
0 8 14 1170.27 230.903 8
0 -8 14 1487.01 295.354 23
0 -8 14 1528.04 270.974 11
-1 8 -14 12962.5 638.407 24
1 -8 14 12227.8 515.688 11
1 -8 14 11736.6 489.732 16
1 9 -14 212.361 155.293 25
1 9 -14 145.617 136.518 24
-1 9 14-90.6280 180.002 8
-1 -9 14 180.202 155.713 23
0 9 -14 4599.62 344.905 25
0 9 -14 5174.84 434.526 24
-1 9 -14 12450.4 548.695 24
0 10 -14 4567.86 342.776 24
-2 0 15 186.615 196.149 9
2 0 -15-477.368 235.565 25
1 0 -15 11739.6 1091.07 25
-1 0 15 6072.26 619.709 9
0 0 15 433.366 231.164 9
0 0 -15 447.898 252.669 24
1 0 15 602.028 295.147 7
1 0 15 420.094 280.125 11
-2 -1 15 1790.52 292.709 9
-2 1 15 1615.73 266.569 9
2 1 -15 1297.06 285.399 25
1 1 -15 107489. 2175.06 25
1 -1 -15 104058. 2178.51 25
-1 -1 15 96547.6 2065.04 9
-1 1 15 90405.6 1912.43 9
0 1 -15 8172.36 585.604 25
0 -1 -15 8136.01 595.102 25
0 1 -15 8589.54 605.398 24
0 1 15 8961.74 678.537 7
0 1 15 8017.74 545.564 9
0 -1 15 7961.44 593.023 9
1 1 15 10593.4 666.572 7
1 -1 15 9566.54 585.134 7
1 1 15 9547.91 576.578 11
1 -1 15 9844.88 641.235 11
2 -1 15 418.676 165.265 11
2 2 -15 24789.3 910.971 24
-2 -2 15 24431.5 870.695 9
-2 2 15 22652.3 791.901 9
1 2 -15 10763.4 714.649 25
1 -2 -15 10225.4 723.945 25
1 2 -15 11538.9 789.715 24
-1 -2 15 10790.4 718.997 9
-1 2 15 10210.9 630.434 9
0 -2 15 1012.64 276.019 9
0 2 -15 797.084 272.615 25
0 -2 -15 1243.03 316.966 25
0 2 -15 1120.10 315.013 24
0 2 15 897.367 301.448 7
1 2 15 1011.14 294.568 7
1 -2 15 553.878 198.882 7
1 -2 15 840.017 296.468 11
2 -2 15 30503.9 778.546 11
-2 -3 15 400.593 172.004 9
-2 3 15 230.959 146.106 9
2 3 -15 385.314 153.563 25
2 -3 -15 116.489 171.161 25
2 3 -15 512.199 203.188 24
-1 3 15 7895.22 661.736 8
1 3 -15 8032.57 619.936 25
1 -3 -15 7750.59 627.099 25
1 3 -15 8810.24 686.808 24
-1 -3 15 8526.09 630.556 9
0 3 -15 10593.5 642.634 25
0 -3 -15 9868.61 630.927 25
0 3 -15 9038.60 641.842 24
0 -3 15 8951.33 552.685 23
0 3 15 9877.78 678.620 7
0 -3 15 9066.67 640.913 9
1 3 15 14500.2 759.922 7
1 -3 15 14309.6 752.210 11
-2 3 -15 2663.24 256.512 26
2 -3 15 3498.14 278.620 11
2 4 -15 12174.3 553.487 24
-2 -4 15 12022.9 520.671 9
-1 4 15 6221.52 555.527 8
1 4 -15 7872.27 578.984 25
1 4 -15 7322.74 597.934 24
-1 -4 15 6336.63 448.442 23
-1 4 15 5573.02 445.238 7
-1 -4 15 7176.24 559.649 9
0 -4 15 1367.76 304.540 9
0 4 15 1004.36 285.958 8
0 -4 -15 2397.87 370.813 25
0 4 -15 1658.74 312.036 25
0 4 -15 1495.23 326.794 24
0 -4 15 1429.65 275.029 23
0 4 15 1277.77 314.782 7
-1 4 -15 2767.40 315.586 24
1 4 15 3237.39 379.060 7
1 -4 15 3592.55 408.514 11
-1 5 15 28058.8 1057.69 8
1 5 -15 31284.9 1036.17 25
1 5 -15 29760.2 1085.89 24
-1 -5 15 27537.1 883.871 23
-1 -5 15 29523.4 1025.12 9
0 5 15 58732.8 1401.69 8
0 5 -15 66531.4 1408.38 25
0 -5 -15 54643.1 1264.27 25
0 5 -15 66046.1 1610.91 24
0 -5 15 60220.3 1384.33 23
0 5 15 59906.7 1429.70 7
0 -5 15 61269.5 1524.06 9
-1 5 -15 312.905 177.267 24
1 5 15 247.501 185.131 7
1 -5 15 220.342 213.547 11
-1 -6 15 1733.88 268.191 9
1 6 -15 1628.43 282.253 25
1 6 -15 1759.75 306.809 24
-1 6 15 1445.59 284.278 8
-1 -6 15 1660.03 244.280 23
0 6 -15 503.830 215.524 25
0 6 -15 558.444 265.478 24
0 -6 15 569.556 219.840 23
0 6 15 221.460 177.016 8
0 6 15 460.749 196.335 7
0 -6 15 246.808 186.701 9
-1 6 -15 147.489 150.790 24
1 6 15 464.331 177.983 7
1 -6 15 431.514 187.564 11
-1 7 15 3263.60 331.286 8
1 7 -15 4163.02 346.332 25
1 7 -15 4314.16 369.530 24
-1 -7 15 4144.96 329.591 23
-1 -7 15 3968.52 303.283 9
0 7 15 14933.0 569.139 8
0 7 -15 18227.3 620.145 25
0 7 -15 19412.0 801.303 24
0 7 15 14358.3 531.181 7
0 -7 15 18724.5 700.027 11
1 7 15 6855.09 354.924 7
0 8 -15 2757.84 299.868 24
-1 0 16 1547.48 252.807 9
1 0 -16 667.025 234.340 25
1 0 -16 1392.93 263.460 24
0 0 16 377.517 177.659 9
0 0 -16 28.8106 258.824 25
0 0 16 631.435 267.509 7
0 0 16 415.419 215.849 11
1 0 16 87245.6 1364.57 7
1 0 16 83430.9 1301.93 11
-1 1 16 1671.26 243.690 9
-1 -1 16 1701.54 266.085 9
1 1 -16 987.788 254.245 25
1 -1 -16 727.523 239.757 25
1 1 -16 1431.73 279.507 24
1 -1 -16 1415.28 247.331 24
0 1 -16 9574.20 499.162 25
0 -1 -16 8168.51 462.888 25
0 1 16 10427.0 611.051 7
0 -1 16 9944.63 572.029 7
0 -1 16 9203.40 550.032 11
0 -1 16 8296.29 495.814 9
1 -1 16 1909.46 225.788 7
1 -1 16 2148.18 265.697 11
1 2 -16 3897.56 380.745 25
1 -2 -16 2759.54 342.828 25
1 2 -16 3483.53 379.866 24
-1 2 16 2681.34 308.993 7
-1 -2 16 3882.83 372.191 9
0 -2 16-92.2762 170.529 9
0 2 -16 25.3436 166.569 25
0 -2 -16-158.084 199.733 25
0 2 -16-154.483 178.732 24
0 2 16 55.6702 189.073 7
0 -2 16-119.843 176.484 7
0 -2 16 143.250 186.781 11
1 2 16 18211.2 674.101 7
1 -2 16 17955.5 665.233 11
1 3 -16 20555.3 753.580 25
1 -3 -16 12105.7 612.550 25
1 3 -16 20122.6 796.799 24
-1 3 16 14907.5 611.412 7
-1 -3 16 18620.7 736.788 9
0 3 -16 9600.56 458.832 25
0 3 -16 10493.7 561.013 24
0 3 16 9894.04 577.350 7
0 -3 16 9828.78 489.861 7
0 -3 16 11016.5 595.065 11
0 -3 16 10304.5 564.417 9
1 3 16 1146.36 214.970 7
1 -3 16 1209.33 216.239 11
1 4 -16 11164.6 530.717 25
1 4 -16 10846.9 576.029 24
-1 -4 16 10892.2 536.130 9
0 4 -16 3151.76 264.945 25
0 4 -16 3744.67 350.214 24
0 4 16 4246.58 369.269 7
0 -4 16 4632.20 396.865 11
0 -4 16 3964.31 356.151 9
1 4 16 16893.1 578.747 7
1 -4 16 18219.5 621.326 11
1 5 -16 1540.28 218.752 25
1 5 -16 1818.39 246.793 24
-1 -5 16 2038.46 229.746 9
0 5 -16-6.58954 157.901 24
0 5 16-114.230 164.064 7
0 -5 16 60.6035 163.444 11
0 6 -16 28989.3 790.459 24
0 -6 16 30125.8 766.311 11
0 0 17 685.803 186.886 7
0 1 17 10359.9 464.517 7
0 0 0 0.00 0.00 0
;
_shelx_hkl_checksum 46337
_shelx_res_file
;
TITL CPL1J in P2(1)/c
cpl1j.res
created by SHELXL-2019/3 at 12:59:55 on 22-Sep-2024
REM P2(1)/c (#14 in standard setting)
CELL 1.54184 3.866830 14.194319 13.734737 90.0000 91.4526 90.0000
ZERR 2.00 0.000169 0.000594 0.000557 0.0000 0.0036 0.0000
LATT 1
SYMM -x, y+1/2,-z+1/2
SFAC C H N Cl Cu Br
UNIT 20.00 12.00 4.00 8.00 2.0 4.0
TEMP -153
L.S. 8
OMIT 1 2 0
ACTA
HTAB
CONF
BOND $H
EQIV $1 x+1, y, z
HTAB C2 Br1_$1
EQIV $2 -x+1, y-1/2, -z+3/2
HTAB C4 Br1_$2
EQIV $3 -x, -y+1, -z+2
HTAB C6 Br1_$3
WGHT 0.066300 1.739200
FVAR 4.53173
CU1 5 0.500000 0.500000 1.000000 10.50000 0.02316 0.01671 =
0.01793 -0.00307 -0.00223 0.00335
BR1 6 0.101734 0.593374 0.900786 11.00000 0.01726 0.01874 =
0.01940 0.00106 0.00064 0.00076
N1 3 0.487124 0.397254 0.896171 11.00000 0.01986 0.01848 =
0.02198 -0.00132 -0.00071 0.00255
C2 1 0.572591 0.417303 0.804243 11.00000 0.01993 0.02038 =
0.01967 -0.00109 -0.00074 -0.00016
AFIX 43
H2 2 0.642863 0.479406 0.788200 11.00000 -1.20000
AFIX 0
C3 1 0.559577 0.348261 0.732113 11.00000 0.01988 0.02406 =
0.01838 -0.00218 0.00315 -0.00068
CL3 4 0.685390 0.377009 0.615940 11.00000 0.03858 0.02857 =
0.02037 -0.00283 0.00734 -0.00384
C4 1 0.449324 0.258547 0.752319 11.00000 0.02568 0.02044 =
0.02067 -0.00382 -0.00014 0.00154
AFIX 43
H4 2 0.435302 0.211395 0.703291 11.00000 -1.20000
AFIX 0
C5 1 0.359172 0.239834 0.847727 11.00000 0.01960 0.01896 =
0.02314 -0.00135 -0.00092 0.00162
CL5 4 0.216340 0.129244 0.879925 11.00000 0.03458 0.01995 =
0.02811 -0.00147 0.00209 -0.00473
C6 1 0.386102 0.309494 0.918716 11.00000 0.01980 0.01929 =
0.02366 -0.00090 0.00044 0.00298
AFIX 43
H6 2 0.332306 0.294833 0.984100 11.00000 -1.20000
AFIX 0
HKLF 4
REM CPL1J in P2(1)/c
REM wR2 = 0.1020, GooF = S = 1.050, Restrained GooF = 1.050 for all data
REM R1 = 0.0393 for 1406 Fo > 4sig(Fo) and 0.0422 for all 1513 data
REM 88 parameters refined using 0 restraints
END
WGHT 0.0646 1.1834
REM Instructions for potential hydrogen bonds
HTAB C2 Br1_$1
HTAB C4 Br1_$2
HTAB C6 Br1_$3
REM Highest difference peak 1.147, deepest hole -0.853, 1-sigma level 0.176
Q1 1 0.0665 0.5448 0.8644 11.00000 0.05 1.15
Q2 1 0.0649 0.6373 0.8620 11.00000 0.05 1.13
Q3 1 0.1504 0.6413 0.9407 11.00000 0.05 1.12
Q4 1 0.5182 0.5462 1.0554 11.00000 0.05 1.05
Q5 1 0.1604 0.5436 0.9388 11.00000 0.05 0.98
Q6 1 0.4151 0.5524 0.9604 11.00000 0.05 0.76
Q7 1 0.2520 0.1884 0.8679 11.00000 0.05 0.60
Q8 1 -0.1060 0.6176 0.9407 11.00000 0.05 0.54
Q9 1 0.3750 0.2619 0.8655 11.00000 0.05 0.49
Q10 1 0.1560 0.1025 0.8273 11.00000 0.05 0.47
Q11 1 0.5535 0.3910 0.7751 11.00000 0.05 0.46
Q12 1 0.2539 0.0696 0.9082 11.00000 0.05 0.46
Q13 1 0.7010 0.3399 0.6617 11.00000 0.05 0.45
Q14 1 0.2762 0.6220 0.8590 11.00000 0.05 0.45
Q15 1 0.6575 0.3272 0.5765 11.00000 0.05 0.44
Q16 1 0.3605 0.5584 0.8621 11.00000 0.05 0.43
Q17 1 0.3791 0.2491 0.8052 11.00000 0.05 0.43
Q18 1 0.2566 0.5300 1.0373 11.00000 0.05 0.42
Q19 1 0.7435 0.4299 0.6385 11.00000 0.05 0.42
Q20 1 0.6175 0.4268 0.5768 11.00000 0.05 0.41
;
_shelx_res_checksum 4749
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.500000 0.500000 1.000000 0.0193(2) Uani d 1 . .
Br Br1 0.10173(9) 0.59337(3) 0.90079(3) 0.01846(17) Uani d 1 . .
N N1 0.4871(9) 0.3973(2) 0.8962(3) 0.0201(7) Uani d 1 . .
C C2 0.5726(10) 0.4173(3) 0.8042(3) 0.0200(8) Uani d 1 . .
H H2 0.642863 0.479406 0.788200 0.024 Uiso calc 1 . .
C C3 0.5596(10) 0.3483(3) 0.7321(3) 0.0207(8) Uani d 1 . .
Cl Cl3 0.6854(3) 0.37701(8) 0.61594(7) 0.0291(3) Uani d 1 . .
C C4 0.4493(11) 0.2585(3) 0.7523(3) 0.0223(8) Uani d 1 . .
H H4 0.435302 0.211395 0.703291 0.027 Uiso calc 1 . .
C C5 0.3592(10) 0.2398(3) 0.8477(3) 0.0206(8) Uani d 1 . .
Cl Cl5 0.2163(3) 0.12924(7) 0.87993(7) 0.0275(2) Uani d 1 . .
C C6 0.3861(10) 0.3095(3) 0.9187(3) 0.0209(8) Uani d 1 . .
H H6 0.332306 0.294833 0.984100 0.025 Uiso calc 1 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu1 0.0232(4) 0.0167(4) 0.0179(4) 0.0033(3) -0.0022(3) -0.0031(3)
Br1 0.0173(3) 0.0187(3) 0.0194(3) 0.00076(13) 0.00064(16) 0.00106(13)
N1 0.0199(17) 0.0185(16) 0.0220(17) 0.0025(12) -0.0007(13) -0.0013(12)
C2 0.0199(19) 0.0204(19) 0.0197(19) -0.0002(14) -0.0007(14) -0.0011(14)
C3 0.0199(19) 0.0241(19) 0.0184(18) -0.0007(15) 0.0032(14) -0.0022(14)
Cl3 0.0386(6) 0.0286(5) 0.0204(5) -0.0038(4) 0.0073(4) -0.0028(4)
C4 0.026(2) 0.0204(19) 0.0207(19) 0.0015(16) -0.0001(15) -0.0038(15)
C5 0.0196(18) 0.0190(18) 0.023(2) 0.0016(15) -0.0009(14) -0.0013(15)
Cl5 0.0346(5) 0.0199(5) 0.0281(5) -0.0047(4) 0.0021(4) -0.0015(4)
C6 0.0198(18) 0.0193(19) 0.0237(19) 0.0030(15) 0.0004(15) -0.0009(15)
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'
N N 0.0311 0.0180 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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 N1 3_667 . 180.0 ?
N1 Cu1 Br1 3_667 . 90.34(10) ?
N1 Cu1 Br1 . . 89.66(10) y
N1 Cu1 Br1 3_667 3_667 89.66(10) ?
N1 Cu1 Br1 . 3_667 90.34(10) ?
Br1 Cu1 Br1 . 3_667 179.999(15) ?
C2 N1 C6 . . 119.5(3) ?
C2 N1 Cu1 . . 120.2(3) ?
C6 N1 Cu1 . . 120.2(3) ?
N1 C2 C3 . . 120.9(4) ?
N1 C2 H2 . . 119.5 ?
C3 C2 H2 . . 119.5 ?
C4 C3 C2 . . 120.9(4) ?
C4 C3 Cl3 . . 120.1(3) ?
C2 C3 Cl3 . . 119.0(3) ?
C3 C4 C5 . . 117.0(4) ?
C3 C4 H4 . . 121.5 ?
C5 C4 H4 . . 121.5 ?
C4 C5 C6 . . 120.6(4) ?
C4 C5 Cl5 . . 120.3(3) ?
C6 C5 Cl5 . . 119.1(3) ?
N1 C6 C5 . . 121.0(4) ?
N1 C6 H6 . . 119.5 ?
C5 C6 H6 . . 119.5 ?
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
Cu1 N1 3_667 2.039(3) ?
Cu1 N1 . 2.039(3) y
Cu1 Br1 . 2.4246(4) y
Cu1 Br1 3_667 2.4246(4) ?
N1 C2 . 1.344(5) ?
N1 C6 . 1.344(5) ?
C2 C3 . 1.394(6) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.373(6) ?
C3 Cl3 . 1.729(4) ?
C4 C5 . 1.390(6) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.391(6) ?
C5 Cl5 . 1.725(4) ?
C6 H6 . 0.9500 ?
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
_geom_hbond_publ_flag
C2 H2 Br1 1_655 0.95 2.83 3.472(4) 125.6 yes
C4 H4 Br1 2_646 0.95 2.86 3.622(4) 137.9 yes
C6 H6 Br1 3_567 0.95 2.82 3.441(4) 123.6 yes
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
C6 N1 C2 C3 . . . . -0.3(6) ?
Cu1 N1 C2 C3 . . . . -178.9(3) ?
N1 C2 C3 C4 . . . . 1.9(6) ?
N1 C2 C3 Cl3 . . . . -178.0(3) ?
C2 C3 C4 C5 . . . . -1.3(6) ?
Cl3 C3 C4 C5 . . . . 178.7(3) ?
C3 C4 C5 C6 . . . . -0.9(6) ?
C3 C4 C5 Cl5 . . . . 179.8(3) ?
C2 N1 C6 C5 . . . . -1.9(6) ?
Cu1 N1 C6 C5 . . . . 176.7(3) ?
C4 C5 C6 N1 . . . . 2.5(6) ?
Cl5 C5 C6 N1 . . . . -178.2(3) ?