#------------------------------------------------------------------------------ #$Date: 2019-10-25 07:02:53 +0300 (Fri, 25 Oct 2019) $ #$Revision: 219511 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/02/17/2021797.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_2021797 loop_ _publ_author_name 'Qin, Ying-Lian' 'Sun, Hong' 'Jing, Yan' 'Jiang, Xiu-Ping' 'Wang, Gao-Feng' 'Qin, Jian-Fang' _publ_section_title ; A novel three-dimensional copper(I) cyanide coordination polymer constructed from various bridging ligands: synthesis, crystal structure and characterization ; _journal_coeditor_code YO3064 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first ; ; _journal_paper_doi 10.1107/S2053229619014025 _journal_volume 75 _journal_year 2019 _chemical_formula_iupac '[Cu2 (C N)2 (C6 H6 N4)]' _chemical_formula_moiety 'C8 H6 Cu2 N6' _chemical_formula_sum 'C8 H6 Cu2 N6' _chemical_formula_weight 313.28 _chemical_name_systematic Poly[(\m~2~-2,2'-biimidazole-\k^2^N^3^:N^3'^)(\m~4~-cyanido-\k^4^C:C:N:N)(\m~2~-cyanido-\k^2^C:N)dicopper(I)] _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_Hall '-C 2yc' _space_group_name_H-M_alt 'C 1 2/c 1' _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2013 _cell_angle_alpha 90 _cell_angle_beta 114.21(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 16.687(4) _cell_length_b 4.5071(8) _cell_length_c 13.933(3) _cell_measurement_reflns_used 1115 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 25.3 _cell_measurement_theta_min 2.5 _cell_volume 955.7(4) _computing_cell_refinement ; SMART (Bruker, 2003) ; _computing_data_collection ; SMART (Bruker, 2003) ; _computing_data_reduction ; SAINT (Bruker, 2003) ; _computing_molecular_graphics ; DIAMOND (Brandenburg, 2001) ; _computing_publication_material ; SHELXL (Sheldrick, 2008) and publCIF (Westrip,2010) ; _computing_structure_refinement ; SHELXL2013 (Sheldrick, 2015) ; _computing_structure_solution ; SHELXS (Sheldrick, 2008) ; _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Bruker APEXII CCD area-detector' _diffrn_measurement_method '\f and \w' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0224 _diffrn_reflns_av_unetI/netI 0.0434 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_k_max 4 _diffrn_reflns_limit_k_min -5 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 1719 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.363 _diffrn_reflns_theta_min 2.677 _exptl_absorpt_coefficient_mu 4.425 _exptl_absorpt_correction_T_max 0.78 _exptl_absorpt_correction_T_min 0.5 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Bruker, 2003) ; _exptl_crystal_colour red _exptl_crystal_density_diffrn 2.177 _exptl_crystal_description block _exptl_crystal_F_000 616 _exptl_crystal_size_max 0.180 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.070 _refine_diff_density_max 1.085 _refine_diff_density_min -0.615 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.213 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 74 _refine_ls_number_reflns 980 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.213 _refine_ls_R_factor_all 0.0681 _refine_ls_R_factor_gt 0.0567 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+9.5332P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1562 _refine_ls_wR_factor_ref 0.1636 _reflns_number_gt 801 _reflns_number_total 980 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file yo3064sup1.cif _cod_data_source_block I _cod_database_code 2021797 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.503 _shelx_estimated_absorpt_t_max 0.747 _shelx_hkl_file ; 0 0 -2 999999. 5858.16 1 0 0 -2 985398. 6891.72 3 0 0 -4 43266.3 1823.69 1 0 0 -4 43624.5 2134.07 3 0 0 -6 10554.2 484.456 2 0 0 6 13009.9 1325.76 3 0 0 8 158399. 5185.09 3 0 0 10 117860. 5075.07 3 0 0 12 77323.0 4607.86 3 0 0 14 216.160 469.991 3 0 0 16 17718.7 2678.35 3 0 1 1 17938.9 606.742 1 0 -1 -1 19621.5 637.230 1 0 -1 3 78198.8 2120.68 1 0 -1 -3 76552.1 2040.63 1 0 1 3 74309.9 2071.17 1 0 1 3 74944.1 1739.54 2 0 1 5 1007.54 190.461 2 0 1 -5 1044.55 285.005 2 0 -1 -5 1042.27 357.652 1 0 -1 5 1583.77 425.391 1 0 1 -7 12496.8 943.420 2 0 -1 -7 13772.2 1399.13 1 0 1 7 12767.0 1490.59 3 0 1 -9 5117.90 635.427 2 0 1 9 4969.23 1118.87 3 0 1 11 5815.33 1300.01 3 0 1 13 1525.82 674.834 3 0 1 15 794.446 585.552 3 0 -2 0 529163. 3007.69 1 0 2 2 218562. 4548.18 2 0 -2 -2 221541. 3128.13 1 0 -2 -4 21655.9 1321.00 1 0 2 4 21697.0 1433.52 2 0 2 -4 20136.9 1504.54 2 0 2 4 19970.8 1255.20 1 0 -2 4 24167.2 1348.98 1 0 2 -6 44004.6 2228.48 2 0 -2 -6 46175.2 2352.73 1 0 2 6 48199.9 2052.29 2 0 2 -8 108251. 3642.03 2 0 2 8 106346. 2733.55 2 0 2 -10 45998.9 2472.44 2 0 2 12 30255.1 3166.49 3 0 2 14 628.255 430.641 3 0 3 1 73504.1 3285.35 2 0 3 -1 79497.2 3493.49 2 0 3 -3 13213.4 1473.46 2 0 3 3 12132.4 1381.14 2 0 -3 -3 10882.3 861.847 1 0 -3 3 10614.8 663.967 1 0 3 5 1424.97 510.127 2 0 -3 5 1063.19 298.941 1 0 3 -5 742.905 353.585 2 0 3 -7 5536.41 982.235 2 0 3 7 4724.66 829.620 2 0 3 -9 6032.07 1068.28 2 0 3 -11 10563.2 1423.03 2 0 3 13 2073.49 906.202 3 0 4 0 23422.1 2208.68 2 0 4 -2 12609.1 1645.92 2 0 4 2 10320.6 1481.23 2 0 4 -4 1831.31 638.817 2 0 4 4 1996.52 615.124 2 0 4 -6 13444.6 1774.18 2 0 4 6 11871.6 1615.94 2 0 4 -8 16664.0 1998.69 2 0 4 -10 7952.55 1424.55 2 0 5 -1 19757.3 2443.86 2 0 5 1 21973.5 2536.39 2 0 5 -3 42.7761 380.680 2 0 5 3 449.751 487.504 2 0 5 5-331.056 296.722 2 0 5 -5-568.817 666.156 2 0 5 -7 1631.40 858.913 2 -1 0 15 622.223 635.309 3 -1 0 13-548.931 472.085 3 -1 0 11-210.889 381.057 3 -1 0 9-415.304 497.579 3 1 0 -7 2.66127 59.6540 2 -1 0 7-129.907 290.418 3 1 0 -5 90.5051 95.8416 2 1 0 -5 254.876 291.241 3 1 0 -3 252.033 247.985 3 1 0 -3 295.920 97.8525 2 -1 0 3 328.216 105.327 2 1 0 3 212.554 273.301 3 -1 0 -3 23.2036 141.468 1 -1 0 -3-131.762 197.039 3 -1 0 -5 237.245 103.339 2 1 0 5 211.957 150.234 3 -1 0 -5-253.165 214.850 3 -1 0 -5-356.967 355.553 1 -1 0 -7 24.0611 50.1148 2 -1 0 -7-62.5337 184.229 1 -1 0 -7 23.3770 64.3163 2 1 0 7-199.235 333.143 3 1 0 9-422.649 537.766 3 1 0 11 517.657 609.167 3 1 0 13 223.372 514.574 3 1 0 15 934.584 713.705 3 -1 1 16 3221.15 1131.52 3 -1 1 14 1642.44 726.319 3 -1 1 12 10534.7 1848.72 3 1 1 -10 53649.8 2282.75 2 -1 1 10 51373.4 3594.48 3 1 1 -8 215037. 4125.28 2 -1 1 8 223352. 6565.99 3 -1 1 6 178988. 2294.76 2 -1 1 6 179656. 2239.05 2 1 1 -6 195621. 3630.14 2 -1 1 4 22550.4 1278.97 1 1 1 -4 24661.0 1232.37 2 1 1 -4 25590.3 1520.98 3 -1 1 2 495414. 4108.75 1 1 1 -2 501918. 5181.53 2 1 1 0 726459. 6016.22 2 1 1 2 34619.2 1227.96 1 1 1 2 39781.7 1354.71 2 1 -1 2 38716.7 1110.84 1 -1 -1 -2 36103.7 1279.42 1 1 -1 4 73896.6 2239.19 1 1 1 4 70512.6 1655.65 2 -1 1 -4 73676.0 2575.73 3 -1 -1 -4 69941.9 2360.22 1 1 1 4 70392.4 2352.99 1 -1 -1 -6 42414.7 2220.68 1 1 1 8 313812. 7787.78 3 -1 1 -8 296015. 4699.28 2 -1 -1 -8 287688. 6720.23 1 1 1 10 173934. 6690.33 3 -1 1 -10 172149. 3787.38 2 1 1 12 71708.9 4836.86 3 1 1 14-100.194 486.589 3 1 1 16 6671.13 1708.44 3 -1 2 15 507.698 687.532 3 -1 2 13 687.301 413.796 3 1 2 -11 209.753 239.284 2 -1 2 11 1558.99 734.033 3 -1 2 9 4253.68 506.168 2 1 2 -9 3837.14 667.539 2 -1 2 7 18783.4 1247.44 2 1 2 -7 16504.8 1405.19 2 1 2 -5 11338.7 1097.90 2 -1 -2 5 14915.2 1369.77 1 -1 2 3 23256.7 1113.48 1 1 2 -3 23252.2 1566.02 2 1 2 -1 9695.16 982.200 2 1 2 1 55800.9 2320.35 2 -1 -2 -1 56748.0 1518.80 1 1 -2 3 3791.92 422.784 1 1 2 3 4379.91 691.551 2 -1 -2 -3 3794.00 526.847 1 -1 -2 -5 953.820 314.127 1 1 2 5 1288.05 423.741 2 1 -2 5 1345.78 359.891 1 -1 -2 -7 8827.18 1140.44 1 -1 2 -7 8724.09 1008.96 2 1 2 7 7928.64 806.925 2 -1 2 -9 24738.6 1799.80 2 -1 -2 -9 23554.9 2175.46 1 1 2 11 8564.52 1580.25 3 -1 2 -11 6389.60 927.751 2 1 2 13-66.8352 474.451 3 1 2 15 524.724 867.788 3 -1 3 14 2269.18 1008.33 3 1 3 -12 2070.04 591.275 2 1 3 -10 11070.8 1403.17 2 1 3 -8 65284.8 3352.49 2 -1 3 8 62868.6 2747.96 2 -1 3 6 21639.3 1796.77 2 1 3 -6 21228.5 1879.94 2 1 3 -4 11025.5 1308.66 2 -1 3 4 15129.2 1523.05 2 -1 -3 4 15068.6 1139.61 1 1 3 -2 20292.4 1753.47 2 -1 -3 0 209177. 2784.60 1 1 3 0 204155. 5492.55 2 1 3 2 137859. 4562.79 2 -1 -3 -2 142419. 3032.22 1 -1 -3 -4 30058.6 1728.47 1 1 3 4 32318.4 2249.85 2 -1 3 -4 33221.6 2396.25 2 1 -3 4 31537.5 1267.77 1 -1 -3 -6-259.064 341.540 1 -1 3 -6 934.767 400.134 2 1 3 6 470.779 267.107 2 -1 3 -8 26638.3 2170.64 2 1 3 8 24146.3 1773.88 2 -1 3 -10 18185.7 1860.35 2 1 3 12 7719.52 1558.32 3 1 3 14 957.275 715.972 3 1 4 -11 2894.55 901.073 2 1 4 -9 7159.71 1313.89 2 -1 4 7 19756.4 1991.67 2 1 4 -7 21425.6 2292.08 2 1 4 -5 10917.0 1571.43 2 -1 4 5 9599.13 1491.49 2 1 4 -3 2833.50 848.842 2 -1 4 3 4145.89 883.726 2 1 4 -1 21946.5 2185.67 2 -1 4 1 22578.7 2204.21 2 1 4 1 6536.99 1280.77 2 -1 4 -1 7135.46 1258.31 2 1 4 3 4344.67 966.194 2 -1 4 -3 4108.81 1009.34 2 1 4 5 2415.31 708.859 2 -1 4 -5 3616.77 948.313 2 -1 4 -7 3005.58 872.750 2 1 4 7 1356.74 575.006 2 -1 4 -9 11975.5 1771.19 2 -1 4 -11 7896.24 1405.18 2 1 5 -8 2304.42 778.615 2 1 5 -6 482.576 439.416 2 -1 5 6 1669.46 781.432 2 -1 5 4 1286.31 631.264 2 1 5 -4 286.342 356.049 2 1 5 -2 4399.61 1139.11 2 -1 5 2 4619.11 1187.55 2 1 5 0 18924.9 2260.19 2 -1 5 0 17314.6 2233.97 2 1 5 2 7504.18 1501.95 2 -1 5 -2 7408.74 1492.76 2 1 5 4 1680.87 746.528 2 -1 5 -4 2110.00 848.550 2 1 5 6 159.430 252.118 2 -1 5 -6-344.093 734.545 2 -1 5 -8 2119.11 874.105 2 -2 0 16 20878.1 2882.26 3 -2 0 14 63346.4 4568.66 3 -2 0 12 8361.90 1468.89 3 2 0 -10 3487.02 331.880 2 -2 0 10 4097.85 977.823 3 2 0 -8 177133. 2897.92 2 -2 0 8 181655. 5619.97 3 -2 0 6 225298. 3000.56 2 2 0 -6 231474. 3184.45 2 2 0 -4 56302.3 2335.14 3 -2 0 4 58267.2 1510.96 2 2 0 -4 60268.5 1563.80 2 2 0 -2 23655.9 928.904 2 2 0 -2 24840.8 1057.15 3 2 0 0 166343. 2374.56 2 -2 0 -2 689879. 5167.31 2 -2 0 -2 692067. 5755.94 3 -2 0 -2 693304. 5594.89 1 2 0 2 692258. 5605.38 3 -2 0 -4 379565. 4052.63 2 2 0 4 377925. 5699.84 3 -2 0 -4 382650. 5542.94 1 -2 0 -6 830.483 336.224 1 2 0 6 812.291 290.818 3 -2 0 -6 816.871 207.470 2 -2 0 -8 97973.1 4015.46 1 2 0 8 94907.2 4031.79 3 2 0 10 48252.7 3343.30 3 2 0 12 16269.1 2140.28 3 2 0 14 1323.51 873.062 3 2 0 16 3126.27 1303.72 3 -2 1 15 2851.52 1033.00 3 -2 1 13 2762.98 1108.06 3 -2 -1 11 1129.55 859.088 3 2 1 -11 626.082 218.438 2 -2 1 11-311.693 598.914 3 -2 1 9 7342.82 1273.28 3 2 1 -9 9754.00 974.652 2 2 1 -7 176.184 183.014 2 -2 1 7 89.3301 87.5148 2 -2 -1 5 495.584 224.410 2 2 1 -5 224.913 188.755 2 -2 1 5 471.944 158.466 2 -2 1 5 404.621 275.801 1 2 1 -3 127192. 2833.87 2 2 1 -1 297.926 191.258 2 -2 1 -1 11783.0 563.691 1 2 1 1 11973.6 863.867 2 2 -1 1 13201.3 543.317 1 -2 -1 -1 12255.1 735.012 1 -2 -1 -1 12003.8 854.088 2 -2 1 -3 797.639 227.035 1 2 -1 3 445.652 158.653 1 2 1 3 801.835 261.556 1 2 1 3 759.318 243.152 2 -2 -1 -3 607.889 204.024 2 -2 -1 -3 609.746 248.876 1 2 1 5 653.061 200.506 2 -2 1 -5 434.545 236.951 1 -2 -1 -5 252.910 181.635 1 -2 -1 -7 2624.95 639.404 1 2 1 7 2377.94 654.223 3 2 1 9 34.3020 435.762 3 -2 1 -9 43.2942 159.259 2 -2 -1 -9 675.971 560.543 1 2 1 11 259.776 428.125 3 2 1 13 269.243 347.025 3 2 1 15-1560.18 961.376 3 -2 2 14 25335.9 3124.92 3 -2 2 12 1353.50 830.208 3 2 2 -12 931.689 505.495 2 2 2 -10 21665.1 1740.38 2 2 2 -8 96751.3 3463.53 2 -2 2 8 98479.3 2745.64 2 2 2 -6 62314.9 2662.48 2 -2 2 4 15158.6 1020.23 1 2 2 -4 11901.7 1146.39 2 -2 2 2 6871.34 428.286 1 2 2 -2 7211.40 837.430 2 2 2 0 281413. 5349.38 2 2 -2 2 205080. 2423.70 1 2 2 2 205218. 4598.57 2 -2 -2 -2 207819. 3680.12 1 2 -2 4 86533.1 2333.09 1 2 2 4 89328.5 3054.74 2 -2 -2 -4 85805.7 2892.80 1 2 2 6 2142.76 441.830 2 -2 -2 -6 2667.62 614.901 1 2 2 8 52301.7 1936.20 2 -2 -2 -8 61444.9 3324.58 1 -2 2 -8 53549.3 2625.27 2 -2 2 -10 27514.9 1913.48 2 2 2 10 33191.2 3035.36 3 -2 -2 -10 29356.1 2659.88 1 2 2 12 26821.9 3103.17 3 2 2 14 2338.05 1027.04 3 -2 3 13 1968.46 923.364 3 2 3 -11 417.371 238.643 2 2 3 -9 11246.3 1408.04 2 -2 3 9 10716.3 1112.14 2 -2 3 7 12697.6 1368.00 2 2 3 -7 10931.2 1331.80 2 2 3 -5 829.060 461.684 2 2 3 -3 975.717 469.405 2 2 3 -1 4176.17 791.576 2 -2 -3 -1 31998.2 1455.42 1 2 3 1 26525.9 2021.38 2 -2 -3 -3 29013.7 1676.42 1 2 3 3 26727.2 2074.61 2 -2 -3 -5 6560.27 948.183 1 2 3 5 8015.02 1106.37 2 -2 -3 -7 4777.98 933.771 1 2 3 7 4236.83 820.465 2 -2 3 -7 3817.33 815.378 2 -2 3 -9 2600.28 653.032 2 -2 -3 -9 3429.06 992.171 1 -2 3 -11 609.941 380.827 2 2 3 13 661.922 483.681 3 2 4 -12 1348.97 728.716 2 2 4 -10 6026.97 1188.17 2 2 4 -8 18302.8 2103.34 2 -2 4 8 17617.0 1823.59 2 -2 4 6 10407.5 1539.38 2 2 4 -6 10396.4 1554.95 2 2 4 -4 5542.70 1080.04 2 -2 4 4 7303.35 1239.52 2 -2 4 2 591.917 302.793 2 2 4 -2-104.250 436.278 2 -2 4 0 40535.4 3034.26 2 2 4 0 33063.8 2601.43 2 -2 4 -2 9462.47 1480.45 2 2 4 2 8935.04 1416.81 2 2 4 4 7010.58 1329.98 2 -2 4 -4 6144.53 1227.80 2 2 4 6 440.682 399.689 2 -2 4 -6 369.819 366.552 2 -2 4 -8 18092.0 2183.18 2 -2 4 -10 7857.81 1435.18 2 2 5 -9 3796.17 1097.39 2 -2 5 7 7541.43 1457.18 2 2 5 -7 8626.37 1631.74 2 2 5 -5-695.841 585.607 2 -2 5 5-158.421 426.244 2 -2 5 3 2339.54 811.737 2 2 5 -3 2292.81 780.831 2 2 5 -1 4468.45 1082.37 2 -2 5 1 3391.92 984.356 2 -2 5 -1 19336.5 2414.70 2 2 5 1 15575.6 2110.05 2 -2 5 -3 25114.8 2841.99 2 2 5 3 20293.5 2470.11 2 -2 5 -5 2917.47 1126.80 2 2 5 5 1635.41 760.803 2 -2 5 -7 1319.36 763.410 2 -3 0 17-48.6626 779.687 3 -3 0 15-684.972 607.526 3 -3 0 13-273.385 512.892 3 3 0 -11 1.22813 78.4360 2 -3 0 11 248.704 446.749 3 3 0 -9-27.1006 114.207 2 -3 0 9-487.088 578.809 3 3 0 -7 203.417 178.631 2 -3 0 7-13.0188 132.389 2 -3 0 5 194.003 141.623 2 3 0 -5 160.017 164.480 3 3 0 -5 154.485 152.526 2 3 0 -3 233.658 201.297 2 -3 0 3 269.101 157.816 2 3 0 -3 407.359 180.644 3 3 0 -1 480.775 98.5733 3 -3 0 1 504.645 136.129 3 3 0 -1 417.912 185.454 2 -3 0 -1 114.883 90.2290 1 -3 0 -1 360.363 153.632 2 3 0 1 289.494 167.272 2 -3 0 -3 128.638 113.906 2 3 0 3 25.9045 163.671 3 -3 0 -3-167.359 248.789 1 -3 0 -5 66.9535 195.198 1 3 0 5 83.7864 226.815 3 -3 0 -5 244.136 140.919 2 3 0 7 260.867 504.774 3 -3 0 -7-15.7447 98.5741 2 -3 0 -7 231.204 249.181 1 3 0 9 232.593 447.267 3 -3 0 -9 15.6321 50.1830 2 -3 0 -9 153.147 300.039 1 3 0 11 812.146 625.369 3 3 0 13-71.1996 381.019 3 3 0 15 970.942 608.613 3 -3 1 16 36668.4 3875.04 3 -3 1 14 47745.9 4141.81 3 -3 1 12 3659.04 1115.51 3 -3 -1 12 3898.53 1203.08 3 3 1 -12 3946.59 751.263 2 -3 1 10 9969.01 1630.06 3 -3 -1 10 11847.0 1752.72 3 3 1 -10 12429.9 1210.55 2 -3 1 8 245132. 3628.96 2 3 1 -8 264376. 4998.61 2 3 1 -6 532355. 6774.20 2 -3 1 6 544580. 5784.12 2 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0 -2 21017.8 2270.26 2 12 0 0 48807.1 3265.35 2 -12 0 -2 23762.1 2079.45 1 -12 0 -4 14328.2 1791.23 1 -12 0 -6 241.566 348.694 1 -12 0 -8 11670.7 1978.03 1 -12 1 17 1392.79 842.125 3 -12 1 15-963.208 719.954 3 -12 1 13 3921.23 1207.08 3 12 1 -13 1277.38 675.741 2 12 1 -11 228.583 578.553 2 -12 1 11-61.3599 394.840 3 12 1 -9 1121.16 585.340 2 -12 1 9 1355.12 572.229 3 -12 1 7 10864.5 1380.57 3 12 1 -7 10355.0 1742.38 2 12 1 -5 917.466 590.311 2 -12 1 5 744.372 310.305 3 -12 1 3 3208.70 510.381 3 12 1 -3 4071.55 587.289 3 12 1 -3 4474.47 1275.34 2 12 1 -1 449.250 145.583 3 12 1 -1 1697.00 774.833 2 -12 1 -1-36.1014 198.505 1 -12 -1 -1-388.776 461.450 1 -12 -1 -3 2281.86 672.589 1 -12 1 -3 2433.37 688.196 1 12 1 3 2833.63 946.070 2 -12 -1 -5 631.563 561.936 1 12 1 5 695.474 497.540 2 -12 1 -5-204.618 468.199 1 -12 1 -7-412.675 404.427 1 -12 -1 -7-275.198 381.907 1 -12 1 -9-121.834 632.548 1 -12 2 16 18324.8 2949.57 3 12 2 -14 4232.93 1282.53 2 -12 2 14 5322.44 1514.60 3 -12 2 12 1737.69 822.295 3 12 2 -12 776.199 481.188 2 12 2 -10 37953.6 3370.78 2 -12 2 10 38447.2 3141.68 3 12 2 -8 102822. 5465.37 2 12 2 -6 76236.8 4733.17 2 12 2 -4 8956.62 1644.46 2 12 2 -2 30657.3 3006.36 2 12 2 0 25086.1 2681.00 2 -12 2 0 30004.5 2189.38 1 -12 2 -2 47884.5 2966.22 1 12 2 2 43991.7 3545.83 2 -12 -2 -2 44072.8 3277.42 1 -12 2 -4 30521.1 2640.37 1 12 2 4 29832.0 2959.13 2 -12 -2 -4 28313.3 2779.57 1 -12 2 -6 91.5362 618.116 1 -12 -2 -6 118.262 392.579 1 -12 2 -8 5445.54 1340.60 1 12 3 -15 572.958 521.146 2 -12 3 13-415.464 383.741 3 12 3 -13-1235.26 883.543 2 12 3 -11 2530.08 1012.62 2 12 3 -9 9138.82 1716.34 2 12 3 -7 19686.0 2503.81 2 12 3 -5 5441.89 1356.20 2 12 3 -3 2371.09 1047.95 2 12 3 -1 3540.18 1103.73 2 12 3 1 4016.04 1331.66 2 -12 -3 -1 1819.66 696.074 1 12 3 3 3541.91 1125.12 2 -12 -3 -3 2561.12 788.377 1 -12 -3 -5-1551.04 1038.09 1 12 4 -10 5791.86 1397.28 2 12 4 -8 10405.3 1927.02 2 12 4 -6 10874.9 2033.11 2 12 4 -4-4.29085 463.098 2 12 4 -2 11680.3 2194.41 2 12 4 0 9098.94 2039.80 2 -12 -4 0 7372.95 1362.08 1 -12 -4 -2 18103.3 2177.71 1 12 4 2 20866.5 3020.32 2 -12 -4 -4 5801.51 1374.08 1 -13 0 17 632.761 602.700 3 -13 0 15-236.010 448.319 3 -13 0 13 555.365 663.645 3 13 0 -13-1507.02 702.228 2 -13 0 11 116.039 457.027 3 13 0 -11-195.072 388.194 2 -13 0 9 196.577 303.757 3 13 0 -9 541.109 513.106 2 -13 0 7 508.135 462.331 3 13 0 -7-451.373 502.614 2 13 0 -5-38.0001 355.131 2 13 0 -3-118.285 480.287 2 13 0 -1-31.5687 350.336 2 13 0 1 631.584 449.353 2 -13 0 -1-357.651 339.455 1 -13 0 -3-220.530 539.093 1 -13 0 -5 353.155 410.201 1 -13 0 -7-548.139 330.221 1 -13 1 16 32427.3 3615.10 3 -13 1 14 17737.1 2455.19 3 13 1 -14 19184.0 2456.93 2 -13 1 12 3840.80 1111.73 3 13 1 -12 2604.68 944.889 2 -13 1 10 63439.8 3932.44 3 13 1 -10 65210.8 4246.66 2 -13 1 8 124038. 4906.23 3 13 1 -8 120389. 5799.97 2 -13 1 6 112936. 4065.72 3 13 1 -6 108769. 5621.42 2 -13 1 4 55216.9 2334.37 3 13 1 -4 60498.7 4242.40 2 13 1 -2 16605.7 2239.09 2 13 1 0 54227.8 3912.94 2 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-14 1 11 3722.04 1039.18 3 14 1 -11 2987.82 1099.65 2 -14 1 9 5724.03 1186.51 3 14 1 -9 4752.52 1282.57 2 -14 1 7 413.375 341.753 3 14 1 -7 89.9068 600.977 2 -14 1 5 5171.74 829.365 3 14 1 -5 2229.61 938.942 2 14 1 -3 846.342 653.520 2 14 1 -1 9412.64 1783.42 2 -14 -1 -1 5989.39 1208.65 1 -14 1 -1 6067.46 1100.88 1 14 1 1 8553.40 1653.63 2 -14 1 -3 1208.30 524.423 1 14 1 3 2709.35 969.365 2 -14 -1 -3 1256.04 603.612 1 -14 -1 -5 1332.64 779.404 1 -14 1 -5 31.6890 313.810 1 -14 1 -7-33.2857 409.345 1 -14 2 16 22307.6 3237.89 3 14 2 -14 7170.23 1718.85 2 -14 2 14 5084.45 1433.89 3 14 2 -12 718.916 505.131 2 -14 2 12 952.798 666.607 3 -14 2 10 12830.5 1880.42 3 14 2 -10 10873.4 1932.38 2 14 2 -8 29064.3 3133.49 2 -14 2 8 34212.8 2717.86 3 14 2 -6 50399.2 4157.73 2 14 2 -4 57869.5 4491.83 2 14 2 -2 3973.64 1226.73 2 14 2 0 32711.0 3294.25 2 -14 2 0 34187.1 2710.73 1 -14 -2 0 32941.6 3021.57 1 -14 2 -2 41234.8 3141.32 1 14 2 2 38741.9 3669.52 2 -14 -2 -2 39061.2 3385.75 1 -14 2 -4 17248.3 2277.77 1 -14 -2 -4 17655.4 2416.65 1 -14 2 -6 1330.86 560.283 1 14 3 -15 3334.44 1236.74 2 -14 3 13-576.433 714.111 3 14 3 -13 854.957 651.935 2 14 3 -11 3074.52 1401.16 2 14 3 -9 6747.29 1558.28 2 14 3 -7 6239.16 1534.62 2 14 3 -5 12955.5 2259.04 2 14 3 -3 2421.20 1029.78 2 14 3 -1 4385.74 1286.42 2 14 3 1 7593.26 1850.90 2 -14 -3 -1 7483.48 1507.42 1 -14 -3 -3 4146.83 1247.69 1 14 4 -8 4088.00 1309.05 2 14 4 -6 3393.01 1303.09 2 14 4 -4 6163.34 1672.09 2 14 4 -2 2395.38 1209.13 2 -14 -4 2 1340.18 642.293 1 14 4 0 5604.72 1573.56 2 -14 -4 0 6598.20 1365.96 1 -14 -4 -2 7057.23 1576.10 1 -15 0 17-1161.11 712.780 3 -15 0 15 832.301 773.234 3 -15 0 13 449.654 707.391 3 15 0 -13-219.214 399.994 2 -15 0 11 778.471 527.591 3 15 0 -11 762.045 533.520 2 -15 0 9 111.291 542.256 3 15 0 -9 408.814 518.723 2 15 0 -7 1259.79 814.521 2 15 0 -5-256.913 547.308 2 15 0 -3 1090.08 725.833 2 15 0 -1-213.981 427.517 2 -15 0 -1 267.065 388.429 1 -15 0 -3-21.6774 292.197 1 -15 0 -5-524.742 650.014 1 -15 1 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1944.92 943.840 2 -16 1 13 1059.16 530.044 3 16 1 -13 578.543 614.954 2 -16 1 11 4646.73 1062.47 3 16 1 -11 4814.26 1267.43 2 -16 1 9 75.0714 417.510 3 16 1 -9-214.025 673.582 2 16 1 -7 4066.71 1148.28 2 16 1 -5 1128.85 754.303 2 16 1 -3 1413.61 925.746 2 16 1 -1 3443.61 1110.06 2 -16 -1 -1 413.048 532.000 1 -16 1 -1 100.381 414.572 1 16 1 1 1226.91 753.291 2 -16 1 -3 537.919 445.005 1 16 1 3 535.354 445.040 2 -16 -1 -3 792.847 631.651 1 -16 1 -5-857.773 671.598 1 16 2 -14 10045.6 2016.20 2 -16 2 14 11438.8 2098.53 3 -16 2 12 25778.3 2872.63 3 16 2 -12 22351.7 2921.06 2 16 2 -10 3765.17 1299.82 2 -16 2 10 3074.90 987.280 3 16 2 -8 7868.36 1734.25 2 16 2 -6 13989.4 2340.97 2 16 2 -4 32248.8 3479.50 2 16 2 -2 10275.4 2038.95 2 -16 2 0 3213.65 1325.67 1 16 2 0 3146.92 1154.34 2 -16 -2 0 1924.42 841.370 1 -16 -2 -2 6101.74 1493.04 1 -16 2 -2 8285.31 1607.09 1 16 2 2 8373.73 1851.21 2 -16 2 -4 16147.8 2375.95 1 -16 3 13 3352.76 1136.75 3 -16 3 11 209.548 396.877 3 16 3 -11 420.077 429.875 2 16 3 -9 680.033 763.177 2 16 3 -7 4794.53 1501.34 2 16 3 -5 3620.42 1395.13 2 16 3 -3 6497.03 1779.74 2 16 3 -1 2849.43 1071.64 2 -16 -3 1 1784.11 811.432 1 -16 -3 -1 1380.18 679.932 1 16 3 1 1614.66 949.556 2 -16 -4 2-60.2450 502.425 1 -17 0 17-359.589 626.117 3 -17 0 15 1013.85 705.645 3 17 0 -15 118.751 550.925 2 -17 0 13 951.977 626.377 3 17 0 -13 946.492 786.714 2 -17 0 11-398.598 353.411 3 17 0 -11-72.8286 563.861 2 17 0 -9 262.891 446.970 2 17 0 -7-99.6586 509.835 2 17 0 -5 433.498 569.565 2 17 0 -3-711.856 732.924 2 17 0 -1-499.010 474.429 2 -17 0 -1 18.0949 411.974 1 -17 0 -3-138.384 335.394 1 -17 1 16 21020.9 2892.89 3 -17 1 14 25926.1 2952.24 3 17 1 -14 24109.9 3081.87 2 -17 1 12 28747.1 2872.03 3 17 1 -12 26446.1 3198.87 2 17 1 -10 15078.8 2491.34 2 17 1 -8 1257.73 709.493 2 17 1 -6 36558.9 3920.21 2 17 1 -4 107530. 6535.71 2 17 1 -2 26429.9 3219.89 2 -17 -1 0 3030.24 1081.11 1 17 1 0 3898.38 1309.41 2 -17 1 0 2421.01 1000.79 1 -17 -1 -2 5348.95 1395.91 1 -17 1 -2 5810.19 1388.49 1 17 1 2 6032.25 1539.97 2 -17 1 -4 13584.5 2157.18 1 -17 2 15 1799.90 929.636 3 17 2 -15 576.630 806.673 2 17 2 -13 3278.41 1199.07 2 -17 2 13 4958.60 1367.09 3 17 2 -11 1357.92 705.350 2 17 2 -9 1859.90 840.235 2 17 2 -7 1885.55 1041.96 2 17 2 -5 6287.03 1616.29 2 17 2 -3 12603.0 2367.99 2 -17 2 1 1051.76 778.431 1 -17 -2 1 132.564 376.148 1 17 2 -1 146.732 660.101 2 -17 2 -1-17.0258 357.134 1 -17 -2 -1 1194.27 801.490 1 17 2 1 1101.09 903.229 2 -17 3 14 3204.26 1130.60 3 17 3 -10 4159.80 1313.50 2 17 3 -8 2316.40 1196.12 2 17 3 -6 3189.88 1302.49 2 17 3 -4 23866.3 3338.75 2 17 3 -2 11783.7 2296.07 2 17 3 0 2766.68 1162.76 2 -18 0 16 4812.46 1357.74 3 -18 0 14 2434.52 1069.18 3 18 0 -14-1145.74 512.053 2 18 0 -12 20602.4 2772.80 2 18 0 -10 22782.2 2986.35 2 18 0 -8 6997.96 1711.76 2 18 0 -6 35929.0 3757.87 2 18 0 -4 54750.9 4610.37 2 18 0 -2 21344.6 2854.07 2 -18 0 0 9652.80 1866.13 1 -18 0 -2 374.428 557.259 1 -18 1 15 1126.56 815.719 3 18 1 -15 370.150 437.908 2 18 1 -13 422.653 791.247 2 18 1 -11 573.166 515.190 2 18 1 -9 331.328 880.661 2 18 1 -7 711.642 616.376 2 18 1 -5 325.015 471.264 2 18 1 -3 461.493 740.100 2 -18 1 1-333.538 432.763 1 18 1 -1 111.716 639.207 2 -18 -1 1 463.076 357.668 1 -18 1 -1 354.959 602.651 1 -18 -1 -1 507.073 653.878 1 18 1 1 11.1790 558.676 2 -18 1 -3 1235.20 787.156 1 18 2 -14 7308.28 1835.89 2 18 2 -12 21821.0 3045.27 2 18 2 -10 8159.42 1957.14 2 18 2 -8 1305.22 840.100 2 18 2 -6 9783.43 2116.81 2 18 2 -4 38601.5 4061.54 2 -18 2 2 31078.1 4081.46 1 18 2 -2 18642.5 2895.11 2 -18 2 0 12345.1 2347.73 1 18 2 0 10254.3 2167.16 2 18 3 -3 2099.93 1169.45 2 19 0 -15 110.096 480.075 2 19 0 -13 158.031 562.030 2 19 0 -11-20.9378 405.662 2 19 0 -9 250.222 648.445 2 19 0 -7-727.480 593.011 2 19 0 -5 179.244 817.554 2 19 0 -3 132.125 496.485 2 -19 0 1-1397.15 707.155 1 19 1 -14 2083.24 1043.24 2 19 1 -12 24025.0 3255.96 2 19 1 -10 13956.6 2549.62 2 19 1 -8 2009.33 1099.58 2 19 1 -6 53.4702 586.353 2 19 1 -4 15893.9 2705.93 2 -19 1 2 25278.1 3834.51 1 19 1 -2 12634.5 2389.10 2 -19 1 0 13220.7 2440.92 1 19 1 0 10912.8 2223.61 2 19 2 -11 1982.49 1032.23 2 19 2 -9 2152.41 969.587 2 19 2 -7 731.456 902.430 2 19 2 -5-342.861 566.374 2 -19 2 3 8668.73 2900.41 1 19 2 -3 95.5652 703.294 2 19 2 -1 2708.63 1229.50 2 19 2 1-541.506 741.715 2 20 0 -14 2184.57 1082.57 2 20 0 -12 9031.62 2005.28 2 20 0 -10 15055.6 2612.07 2 20 0 -8 14874.5 2641.65 2 20 0 -6 562.712 564.215 2 20 0 -4 18650.1 2906.20 2 20 1 -11 3710.51 1504.79 2 20 1 -9 1074.93 1019.72 2 20 1 -7-587.859 760.662 2 20 1 -5 964.058 684.421 2 20 1 -3 3926.23 1447.17 2 20 1 -1-268.964 472.151 2 -20 1 1 3416.68 1680.18 1 0 0 0 0.00 0.00 0 TITL wanglu-20131111-5 in I2/a REM I2/a (#15 in standard setting) CELL 0.71073 16.686635 4.507076 13.932790 90.0000 114.2104 90.0000 ZERR 8.00 0.003796 0.000761 0.003313 0.0000 0.0269 0.0000 LATT 2 SYMM -x+1/2, y,-z SFAC C H N O Cl K Fe Cu UNIT 8.00 8.00 8.00 8.00 8.00 8.00 8.00 8.00 TREF HKLF 4 END ; _shelx_hkl_checksum 60169 _shelx_res_file ; TITL CELL 0.71073 16.686635 4.507076 13.93279 90 114.2104 90 ZERR 8 0.003796 0.000761 0.003313 0 0.0269 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C 2.31 20.84392 1.02 10.20751 1.5886 0.5687 0.865 51.65125 0.2156 = 0.0033 0.0016 11.5 0.68 12.01 SFAC H 0.493 10.51091 0.32291 26.12573 0.14019 3.14236 0.04081 57.79977 = 0.00304 0 0 0.624 0.35 1.008 SFAC Cu 13.33801 3.5828 7.16761 0.247 5.61581 11.39661 1.6735 64.81267 1.191 = 0.3201 1.2651 5180 1.52 63.55 SFAC N 12.21261 0.0057 3.1322 9.89331 2.0125 28.99754 1.1663 0.5826 = -11.52901 0.0061 0.0033 19.6 0.68 14.01 UNIT 32 24 8 24 EQIV $1 1.5-X,0.5-Y,1-Z EADP C3 N3 EADP C1 N1 EADP C2 N2 EXYZ C3 N3 EXYZ C1 N1 EXYZ C2 N2 L.S. 5 PLAN 20 SIZE 0.18 0.1 0.07 TEMP 20 HTAB N5 N3_$1 BOND $H CONF fmap 2 acta SHEL 999 0.8 REM C:/Users/lenovo/Desktop/biimC2C? ?(/wanglu-20131111-5.hkl WGHT 0.057900 9.533200 FVAR 4.15442 PART -1 N3 4 0.509816 0.490631 0.466468 10.50000 0.02673 0.05171 = 0.03016 -0.00308 0.00903 -0.00016 PART 0 C2 1 0.500000 1.101470 0.250000 10.25000 0.02978 0.03674 = 0.04707 0.00000 0.01683 0.00000 N2 4 0.500000 1.101470 0.250000 10.25000 0.02978 0.03674 = 0.04707 0.00000 0.01683 0.00000 C1 1 0.500000 0.849718 0.250000 10.25000 0.03238 0.02596 = 0.05504 0.00000 0.02008 0.00000 N1 4 0.500000 0.849718 0.250000 10.25000 0.03238 0.02596 = 0.05504 0.00000 0.02008 0.00000 PART -1 C3 1 0.509816 0.490631 0.466468 10.50000 0.02673 0.05171 = 0.03016 -0.00308 0.00903 -0.00016 PART 0 C4 1 0.797386 0.643105 0.368320 11.00000 0.03383 0.03953 = 0.03463 0.00256 0.01463 -0.00473 AFIX 43 H4 2 0.834129 0.739633 0.343127 11.00000 -1.20000 AFIX 0 C5 1 0.748811 0.356090 0.459708 11.00000 0.02981 0.03231 = 0.02201 -0.00196 0.01174 0.00166 C6 1 0.709381 0.669024 0.330973 11.00000 0.04027 0.04189 = 0.02562 0.00411 0.01344 0.00629 AFIX 43 H6 2 0.674811 0.789988 0.275287 11.00000 -1.20000 AFIX 0 N4 4 0.678394 0.487237 0.388507 11.00000 0.02053 0.03661 = 0.02221 -0.00019 0.00735 -0.00015 N5 4 0.822443 0.445943 0.451056 11.00000 0.02291 0.04674 = 0.03588 0.00589 0.01070 0.00185 AFIX 43 H5 2 0.875229 0.390699 0.489871 11.00000 -1.20000 AFIX 0 CU1 3 0.546422 0.473262 0.351156 11.00000 0.03108 0.04858 = 0.03415 0.00394 0.01343 0.00223 HKLF 4 1 1 0 1 0 -1 0 0 0 -1 REM REM R1 = 0.0567 for 801 Fo > 4sig(Fo) and 0.0681 for all 980 data REM 74 parameters refined using 0 restraints END WGHT 0.0583 9.4546 REM Highest difference peak 1.085, deepest hole -0.615, 1-sigma level 0.149 Q1 1 0.5751 0.6380 0.3827 11.00000 0.05 1.09 Q2 1 0.5771 0.3075 0.3749 11.00000 0.05 0.72 Q3 1 0.5723 0.5003 0.3016 11.00000 0.05 0.64 Q4 1 0.4839 1.2363 0.1918 11.00000 0.05 0.58 Q5 1 0.5105 0.6996 0.3005 11.00000 0.05 0.53 Q6 1 0.5000 0.4855 0.2500 10.50000 0.05 0.52 Q7 1 0.5152 0.4598 0.4171 11.00000 0.05 0.50 Q8 1 0.6913 0.4918 0.3520 11.00000 0.05 0.42 Q9 1 0.6418 0.1719 0.2978 11.00000 0.05 0.39 Q10 1 0.7951 0.4197 0.3591 11.00000 0.05 0.38 Q11 1 0.6291 0.9598 0.2737 11.00000 0.05 0.38 Q12 1 0.6898 0.6333 0.4002 11.00000 0.05 0.36 Q13 1 0.5901 0.4648 0.4535 11.00000 0.05 0.34 Q14 1 0.4563 0.4728 0.4605 11.00000 0.05 0.32 Q15 1 0.7020 0.3119 0.3222 11.00000 0.05 0.30 Q16 1 0.8205 0.6190 0.4396 11.00000 0.05 0.29 Q17 1 0.9394 0.3980 0.5960 11.00000 0.05 0.28 Q18 1 0.5382 0.8195 0.1767 11.00000 0.05 0.28 Q19 1 0.6390 0.7383 0.3647 11.00000 0.05 0.26 Q20 1 0.8174 0.7940 0.2613 11.00000 0.05 0.26 ; _shelx_res_checksum 41279 _shelxl_version_number 20.13 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group N N3 0.5098(4) 0.4906(15) 0.4665(6) 0.0371(17) Uani d 0.5 A -1 C C2 0.5000 1.101(2) 0.2500 0.038(2) Uani d 0.5 . . N N2 0.5000 1.101(2) 0.2500 0.038(2) Uani d 0.5 . . C C1 0.5000 0.850(2) 0.2500 0.037(2) Uani d 0.5 A . N N1 0.5000 0.850(2) 0.2500 0.037(2) Uani d 0.5 A . C C3 0.5098(4) 0.4906(15) 0.4665(6) 0.0371(17) Uani d 0.5 A -1 C C4 0.7974(5) 0.6431(18) 0.3683(6) 0.0358(16) Uani d 1 . . H H4 0.8341 0.7396 0.3431 0.043 Uiso calc 1 . . C C5 0.7488(4) 0.3561(15) 0.4597(5) 0.0277(14) Uani d 1 . . C C6 0.7094(5) 0.6690(18) 0.3310(6) 0.0359(16) Uani d 1 . . H H6 0.6748 0.7900 0.2753 0.043 Uiso calc 1 . . N N4 0.6784(4) 0.4872(12) 0.3885(4) 0.0269(13) Uani d 1 . . N N5 0.8224(4) 0.4459(14) 0.4511(5) 0.0356(14) Uani d 1 . . H H5 0.8752 0.3907 0.4899 0.043 Uiso calc 1 . . Cu Cu1 0.54642(6) 0.4733(2) 0.35116(7) 0.0379(4) Uani d 1 . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 N3 0.027(3) 0.052(4) 0.030(3) 0.000(3) 0.009(3) -0.003(3) C2 0.030(5) 0.037(5) 0.047(6) 0.000 0.017(5) 0.000 N2 0.030(5) 0.037(5) 0.047(6) 0.000 0.017(5) 0.000 C1 0.032(5) 0.026(5) 0.055(6) 0.000 0.020(5) 0.000 N1 0.032(5) 0.026(5) 0.055(6) 0.000 0.020(5) 0.000 C3 0.027(3) 0.052(4) 0.030(3) 0.000(3) 0.009(3) -0.003(3) C4 0.034(4) 0.040(4) 0.035(4) -0.005(3) 0.015(3) 0.003(3) C5 0.030(3) 0.032(4) 0.022(3) 0.002(3) 0.012(3) -0.002(3) C6 0.040(4) 0.042(4) 0.026(3) 0.006(3) 0.013(3) 0.004(3) N4 0.021(3) 0.037(3) 0.022(3) 0.000(2) 0.007(2) 0.000(2) N5 0.023(3) 0.047(4) 0.036(3) 0.002(3) 0.011(3) 0.006(3) Cu1 0.0311(6) 0.0486(7) 0.0342(6) 0.0022(4) 0.0134(4) 0.0039(4) 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' N N 0.0061 0.0033 '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 C1 C2 Cu1 . 1_565 142.19(17) C1 C2 Cu1 . 2_665 142.19(17) Cu1 C2 Cu1 1_565 2_665 75.6(3) C2 C1 Cu1 . 2_655 142.53(16) C2 C1 Cu1 . . 142.53(16) Cu1 C1 Cu1 2_655 . 74.9(3) C6 C4 N5 . . 106.7(6) C6 C4 H4 . . 126.6 N5 C4 H4 . . 126.6 N4 C5 N5 . . 111.1(6) N4 C5 C5 . 7_656 127.0(8) N5 C5 C5 . 7_656 121.8(8) C4 C6 N4 . . 109.4(7) C4 C6 H6 . . 125.3 N4 C6 H6 . . 125.3 C5 N4 C6 . . 105.7(6) C5 N4 Cu1 . . 135.1(5) C6 N4 Cu1 . . 119.3(5) C5 N5 C4 . . 107.1(6) C5 N5 H5 . . 126.4 C4 N5 H5 . . 126.4 N3 Cu1 N4 . . 117.4(3) N3 Cu1 N2 . 1_545 115.4(2) N4 Cu1 N2 . 1_545 104.78(17) N3 Cu1 C2 . 1_545 115.4(2) N4 Cu1 C2 . 1_545 104.78(17) N2 Cu1 C2 1_545 1_545 0.0(3) N3 Cu1 C1 . . 111.2(2) N4 Cu1 C1 . . 101.80(17) N2 Cu1 C1 1_545 . 104.7(2) C2 Cu1 C1 1_545 . 104.7(2) N3 Cu1 Cu1 . 2_655 130.4(2) N4 Cu1 Cu1 . 2_655 112.11(17) N2 Cu1 Cu1 1_545 2_655 52.19(17) C2 Cu1 Cu1 1_545 2_655 52.19(17) C1 Cu1 Cu1 . 2_655 52.53(16) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance N3 Cu1 . 1.940(7) C2 C1 . 1.135(14) C2 Cu1 1_565 2.121(8) C2 Cu1 2_665 2.121(8) C1 Cu1 2_655 2.138(8) C1 Cu1 . 2.138(8) C4 C6 . 1.347(10) C4 N5 . 1.378(10) C4 H4 . 0.9300 C5 N4 . 1.326(9) C5 N5 . 1.345(9) C5 C5 7_656 1.463(13) C6 N4 . 1.386(9) C6 H6 . 0.9300 N4 Cu1 . 2.046(6) N5 H5 . 0.8600 Cu1 N2 1_545 2.121(8) Cu1 C2 1_545 2.121(8) Cu1 Cu1 2_655 2.601(2) 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 N5 H5 N3 7_656 0.86 2.46 3.223(9) 148.4 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_4 _geom_torsion Cu1 C2 C1 Cu1 1_565 2_655 180.000(4) Cu1 C2 C1 Cu1 2_665 2_655 0.000(9) Cu1 C2 C1 Cu1 1_565 . -0.001(9) Cu1 C2 C1 Cu1 2_665 . 179.999(3) N5 C4 C6 N4 . . -0.7(9) N5 C5 N4 C6 . . 0.5(8) C5 C5 N4 C6 7_656 . 179.5(9) N5 C5 N4 Cu1 . . -179.6(5) C5 C5 N4 Cu1 7_656 . -0.6(13) C4 C6 N4 C5 . . 0.2(8) C4 C6 N4 Cu1 . . -179.7(5) N4 C5 N5 C4 . . -0.9(8) C5 C5 N5 C4 7_656 . 180.0(8) C6 C4 N5 C5 . . 1.0(8) _cod_database_fobs_code 2021797