#------------------------------------------------------------------------------ #$Date: 2020-12-03 01:30:16 +0200 (Thu, 03 Dec 2020) $ #$Revision: 259468 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/00/38/4003830.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4003830 loop_ _publ_author_name 'Artem’ev, Alexander V.' 'Davydova, Maria P.' 'Hei, Xiuze' 'Rakhmanova, Mariana I.' 'Samsonenko, Denis G.' 'Bagryanskaya, Irina Yu.' 'Brylev, Konstantin A.' 'Fedin, Vladimir P.' 'Chen, Jia-Shiang' 'Cotlet, Mircea' 'Li, Jing' _publ_section_title ; Family of Robust and Strongly Luminescent CuI-Based Hybrid Networks Made of Ionic and Dative Bonds ; _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/acs.chemmater.0c03984 _journal_year 2020 _chemical_formula_sum 'C7 H15 Cu2 I3 N4' _chemical_formula_weight 663.01 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-2018/3 _cell_angle_alpha 101.614(4) _cell_angle_beta 96.329(3) _cell_angle_gamma 103.651(4) _cell_formula_units_Z 2 _cell_length_a 7.5340(3) _cell_length_b 8.0865(4) _cell_length_c 13.0150(5) _cell_measurement_reflns_used 4680 _cell_measurement_temperature 130(2) _cell_measurement_theta_max 28.67 _cell_measurement_theta_min 3.68 _cell_volume 744.31(6) _computing_cell_refinement 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_collection 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_data_reduction 'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)' _computing_molecular_graphics 'ShelXle (H\"ubschle, 2011)' _computing_publication_material 'CIFTAB (Sheldrick, 2015)' _computing_structure_refinement 'SHELXL-2018 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT-2018 (Sheldrick, 2015)' _diffrn_ambient_temperature 130(2) _diffrn_detector 'CCD plate' _diffrn_detector_area_resol_mean 10.6168 _diffrn_detector_type AtlasS2 _diffrn_measured_fraction_theta_full 0.997 _diffrn_measured_fraction_theta_max 0.875 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'New Xcalibur, AtlasS2' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_probe x-ray _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_unetI/netI 0.0317 _diffrn_reflns_Laue_measured_fraction_full 0.997 _diffrn_reflns_Laue_measured_fraction_max 0.875 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_number 6200 _diffrn_reflns_point_group_measured_fraction_full 0.997 _diffrn_reflns_point_group_measured_fraction_max 0.875 _diffrn_reflns_theta_full 25.500 _diffrn_reflns_theta_max 28.991 _diffrn_reflns_theta_min 3.241 _diffrn_source 'sealed X-ray tube' _exptl_absorpt_coefficient_mu 9.060 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_T_min 0.95535 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 2.958 _exptl_crystal_description plate _exptl_crystal_F_000 604 _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.04 _refine_diff_density_max 0.866 _refine_diff_density_min -0.779 _refine_diff_density_rms 0.152 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.953 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 147 _refine_ls_number_reflns 6200 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.953 _refine_ls_R_factor_all 0.0286 _refine_ls_R_factor_gt 0.0218 _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^)+(0.0281P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0484 _refine_ls_wR_factor_ref 0.0491 _reflns_Friedel_coverage 0.000 _reflns_number_gt 5130 _reflns_number_total 6200 _reflns_threshold_expression 'I > 2\s(I)' _twin_special_details ; Component 2 rotated by -179.9943\% around [-0.00 1.00 -0.00] (reciprocal) or [0.27 0.95 0.14] (direct) ; _cod_data_source_file 1.cif _cod_data_source_block MP24 _cod_database_code 4003830 _shelx_shelxl_version_number 2018/3 _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 0.308 _shelx_estimated_absorpt_t_max 0.713 _shelx_res_file ; TITL MP24 in P-1; 130K; Xcalibur MP24.res created by SHELXL-2018/3 at 10:27:20 on 05-Oct-2018 CELL 0.71073 7.5340 8.0865 13.0150 101.614 96.329 103.651 ZERR 2.000 0.0003 0.0004 0.0005 0.004 0.003 0.004 LATT 1 SFAC C H N CU I UNIT 14 30 8 4 6 LIST 4 ! automatically inserted. Change 6 to 4 for CHECKCIF!! TEMP -143 L.S. 6 BOND $H FMAP 2 PLAN 5 OMIT 0 OMIT -3 -2 -6 OMIT 1 4 2 OMIT -3 -2 -5 ACTA 51 SIZE 0.17 0.12 0.04 WGHT 0.028100 BASF 0.44820 FVAR 1.80086 CU1 4 0.535356 0.506684 0.113935 11.00000 0.01501 0.01713 = 0.01689 0.00668 0.00403 0.00544 CU2 4 -0.042461 0.507424 0.399128 11.00000 0.01361 0.01778 = 0.01204 0.00332 0.00208 0.00314 I1 5 0.389137 0.725849 0.034756 11.00000 0.02179 0.02212 = 0.01270 0.00696 0.00473 0.01401 I2 5 -0.255459 0.276956 0.478359 11.00000 0.01344 0.02013 = 0.01109 0.00423 -0.00044 -0.00207 I3 5 -0.233776 0.665484 0.290700 11.00000 0.01287 0.01584 = 0.02031 0.00653 -0.00211 0.00146 N1 3 0.307685 0.342956 0.168659 11.00000 0.00915 0.01271 = 0.00809 0.00237 0.00417 0.00338 N2 3 0.076871 0.343339 0.287052 11.00000 0.00940 0.01530 = 0.00703 0.00106 0.00143 0.00334 N3 3 0.003937 0.134087 0.115732 11.00000 0.00913 0.01564 = 0.00887 0.00162 0.00072 0.00340 N4 3 0.223304 0.103037 0.257419 11.00000 0.01144 0.01274 = 0.01058 0.00410 -0.00067 0.00262 C1 1 0.230836 0.452500 0.248053 11.00000 0.01032 0.01131 = 0.01178 0.00266 0.00606 0.00288 AFIX 23 H1A 2 0.184845 0.538224 0.215444 11.00000 -1.20000 H1AB 2 0.330011 0.518452 0.308826 11.00000 -1.20000 AFIX 0 C2 1 -0.069090 0.244024 0.194251 11.00000 0.00898 0.01355 = 0.01409 -0.00058 0.00245 0.00310 AFIX 23 H2A 2 -0.172330 0.169718 0.218835 11.00000 -1.20000 H2AB 2 -0.118499 0.327216 0.160871 11.00000 -1.20000 AFIX 0 C3 1 0.156193 0.244643 0.078491 11.00000 0.01293 0.01578 = 0.00633 0.00181 0.00130 0.00310 AFIX 23 H3A 2 0.108943 0.328247 0.044407 11.00000 -1.20000 H3AB 2 0.205164 0.170326 0.024669 11.00000 -1.20000 AFIX 0 C4 1 0.377791 0.219457 0.217325 11.00000 0.00948 0.01266 = 0.01248 0.00345 0.00137 0.00351 AFIX 23 H4A 2 0.478654 0.284111 0.277470 11.00000 -1.20000 H4AB 2 0.429367 0.145866 0.164564 11.00000 -1.20000 AFIX 0 C5 1 0.147081 0.220606 0.337054 11.00000 0.01298 0.01527 = 0.00879 0.00557 0.00309 0.00357 AFIX 23 H5A 2 0.045995 0.148309 0.364280 11.00000 -1.20000 H5AB 2 0.246093 0.286032 0.398017 11.00000 -1.20000 AFIX 0 C6 1 0.069732 0.008431 0.161661 11.00000 0.01175 0.01369 = 0.01205 0.00171 -0.00234 0.00027 AFIX 23 H6A 2 0.118549 -0.066074 0.107859 11.00000 -1.20000 H6AB 2 -0.033755 -0.067977 0.184834 11.00000 -1.20000 AFIX 0 C7 1 0.292471 -0.024545 0.308407 11.00000 0.01616 0.01276 = 0.01753 0.00812 -0.00143 0.00179 AFIX 37 H7A 2 0.188520 -0.103061 0.328357 11.00000 -1.50000 H7B 2 0.383675 0.039041 0.372138 11.00000 -1.50000 H7C 2 0.350615 -0.093352 0.258189 11.00000 -1.50000 AFIX 0 HKLF 5 REM MP24 in P-1; 130K; Xcalibur REM wR2 = 0.0491, GooF = S = 0.953, Restrained GooF = 0.953 for all data REM R1 = 0.0218 for 5130 Fo > 4sig(Fo) and 0.0286 for all 6200 data REM 147 parameters refined using 0 restraints END WGHT 0.0281 0.0000 REM Highest difference peak 0.866, deepest hole -0.779, 1-sigma level 0.152 Q1 1 0.2153 0.6847 0.0172 11.00000 0.05 0.87 Q2 1 -0.1627 0.3929 0.4536 11.00000 0.05 0.84 Q3 1 -0.0581 0.7243 0.3174 11.00000 0.05 0.83 Q4 1 -0.1820 0.6542 0.2402 11.00000 0.05 0.82 Q5 1 0.1976 0.2953 0.2533 11.00000 0.05 0.69 ; _shelx_res_checksum 25299 _shelx_hkl_file ; 0 0 2 3914.34 114.807 1 0 0 -3 1642.83 42.4212 1 0 0 4 15501.1 97.7900 1 0 0 5 20742.5 122.582 1 0 0 -6 804.510 51.2572 1 0 2 -7 6762.82 123.940 -2 0 0 7 6762.82 123.940 1 0 0 -8 1390.64 63.9600 1 0 0 -9 13082.1 137.227 1 0 0 10 8551.63 124.546 1 0 0 -11 3309.57 131.372 1 0 3 -11 3573.35 346.405 -2 0 0 11 3573.35 346.405 1 0 0 12 12678.7 182.656 1 0 0 13 2367.05 108.619 1 0 4 -14 28614.4 496.380 -2 0 0 14 28614.4 496.380 1 0 0 -15 855.431 174.653 1 0 0 -16 8335.63 299.168 1 0 1 -17 314.423 317.572 1 0 4 -17 942.365 308.669 -2 0 -1 17 942.365 308.669 1 0 1 -16 1149.02 170.845 1 0 1 -15 666.487 148.499 1 0 3 -14 11090.9 328.855 -2 0 -1 14 11090.9 328.855 1 0 -1 13 10065.1 167.378 1 0 1 -12 1779.39 93.8116 1 0 -1 11 23.3603 119.394 1 0 -2 11 2898.25 141.104 -2 0 1 -11 2898.25 141.104 1 0 1 -10 39765.9 221.668 1 0 -1 9 6428.82 94.7172 1 0 -1 8 74959.4 264.210 1 0 -1 7 15570.4 159.846 -2 0 1 -7 15570.4 159.846 1 0 1 -6 396.161 47.4775 1 0 -1 5 112.664 43.7200 1 0 -1 4 37521.7 150.770 1 0 1 -3 103.306 36.6452 1 0 -1 2 488.490 42.3939 1 0 1 1 3234.03 46.0116 1 0 -1 -2 394.380 30.0484 1 0 1 3 3125.65 49.4579 1 0 -1 -4 67020.3 184.152 1 0 -1 -5 7605.17 79.8732 1 0 -1 -6 17524.0 121.657 1 0 3 -7 4606.57 112.355 -2 0 1 7 4606.57 112.355 1 0 -1 -8 32471.3 199.192 1 0 -1 -9 15.0171 60.7977 1 0 -1 -10 388.397 75.7121 1 0 -4 10 2041.39 213.850 -2 0 -1 -10 2041.39 213.850 1 0 -1 -11 2608.42 143.182 1 0 -4 11 12040.9 278.541 -2 0 -1 -11 12040.9 278.541 1 0 1 12 15751.4 291.617 1 0 -1 -13 3666.00 185.153 1 0 5 -14 11594.4 391.705 -2 0 1 14 11594.4 391.705 1 0 -1 -15 624.432 170.970 1 0 1 16 425.137 320.756 1 0 3 -17 1191.98 329.425 -2 0 -2 17 1191.98 329.425 1 0 2 -16 3846.99 240.682 1 0 2 -15 2660.83 205.670 1 0 2 -14 706.999 175.089 -2 0 -2 14 706.999 175.089 1 0 2 -13 630.300 86.3141 1 0 2 -12 12967.3 181.068 1 0 -2 11 3544.56 183.292 1 0 -1 11 3439.89 134.133 -2 0 2 -11 3439.89 134.133 1 0 2 -10 6112.42 101.426 1 0 -2 9 1910.50 69.8546 1 0 2 -8 26672.4 183.980 1 0 0 7 6183.04 136.512 -2 0 2 -7 6183.04 136.512 1 0 -2 6 32960.3 190.597 1 0 -2 5 11905.5 115.726 1 0 -2 4 27306.1 181.954 1 0 2 -3 6480.15 101.414 1 0 -2 2 23997.4 168.241 1 0 2 -1 11726.8 127.941 1 0 -2 0 54093.8 341.920 -2 0 -2 0 54093.8 341.920 1 0 2 1 10961.4 112.406 1 0 2 2 12320.8 88.8230 1 0 -2 -3 50.9330 38.6775 1 0 -2 -4 141601. 277.835 1 0 -2 -5 1712.34 50.0477 1 0 -2 -6 12503.2 112.418 1 0 4 -7 12335.2 146.438 -2 0 2 7 12335.2 146.438 1 0 -2 -8 1083.66 64.6277 1 0 -2 -9 10510.3 146.165 1 0 2 10 516.429 110.507 1 0 -5 10 24278.6 406.258 -2 0 -2 -10 24278.6 406.258 1 0 2 11 1009.69 147.157 1 0 5 -11 5713.28 218.674 -2 0 2 11 5713.28 218.674 1 0 -2 -12 988.940 137.819 1 0 2 13 4823.80 207.913 1 0 -6 14 4327.30 380.888 -2 0 -2 -14 4327.30 380.888 1 0 2 15 1166.61 250.035 1 0 2 -17 781.778 423.895 -2 0 -3 17 781.778 423.895 1 0 -3 16 1371.79 198.134 1 0 3 -15 13940.0 331.681 1 0 -1 14 13219.1 412.161 -2 0 3 -14 13219.1 412.161 1 0 -3 13 248.789 97.5228 1 0 3 -12 435.836 94.9124 1 0 -3 11-36.6117 180.855 1 0 0 -11 2593.18 133.589 -2 0 -3 11 2593.18 133.589 1 0 -3 10 9551.35 176.910 1 0 0 10 15927.5 293.981 -2 0 3 -10 15927.5 293.981 1 0 -3 9 7669.79 130.177 1 0 3 -8 2726.50 78.4697 1 0 -1 -7 5221.17 136.294 -2 0 -3 7 5221.17 136.294 1 0 3 -6 62829.8 290.466 1 0 -3 5 6593.16 121.773 1 0 -3 4 111678. 422.607 1 0 -3 3 5514.29 115.541 1 0 -3 2 1054.53 83.3259 1 0 -3 1 2091.56 95.8606 1 0 -3 0 15875.7 246.198 -2 0 -3 0 15875.7 246.198 1 0 -3 -1 396.041 66.7373 1 0 -3 -2 8768.92 94.7569 1 0 3 3 4066.81 68.4653 1 0 -3 -4 8609.01 122.596 1 0 -4 4 25855.1 228.224 -2 0 -3 -4 25855.1 228.224 1 0 -3 -5 16791.7 130.474 1 0 -3 -6 28.1385 47.0260 1 0 5 -7 2050.88 99.2087 -2 0 3 7 2050.88 99.2087 1 0 3 8 40229.1 241.592 1 0 -3 -9 11155.2 153.740 1 0 3 10 9975.10 245.939 1 0 -6 10 42075.6 458.441 -2 0 -3 -10 42075.6 458.441 1 0 -3 -11 2706.44 230.462 1 0 6 -11 2877.71 260.192 -2 0 3 11 2877.71 260.192 1 0 3 12 14756.2 294.745 1 0 -3 -13 1341.40 225.081 1 0 7 -14 578.942 426.339 -2 0 3 14 578.942 426.339 1 0 3 15 0.68227 322.065 1 0 1 -17 1028.27 423.826 -2 0 -4 17 1028.27 423.826 1 0 -4 16 2073.70 251.218 1 0 -4 15 60.8619 162.402 1 0 0 -14 31754.0 604.798 -2 0 -4 14 31754.0 604.798 1 0 -4 13 588.807 110.142 1 0 4 -12 6538.20 171.792 1 0 -4 11 11882.2 441.407 1 0 1 11 13749.1 222.292 -2 0 4 -11 13749.1 222.292 1 0 -4 10 1955.00 124.111 1 0 1 10 1996.57 229.707 -2 0 4 -10 1996.57 229.707 1 0 -4 9 1440.47 94.5089 1 0 -4 8 3109.78 99.5781 1 0 -2 -7 13473.6 221.238 -2 0 -4 7 13473.6 221.238 1 0 4 -6 30.3398 73.7540 1 0 4 -5 14.6236 76.5590 1 0 -4 4 23413.6 275.212 1 0 -3 -4 31742.4 519.325 -2 0 -4 4 31742.4 519.325 1 0 -4 3 218.296 117.908 1 0 -3 -3 3842.16 183.050 -2 0 -4 3 3842.16 183.050 1 0 -4 2 41739.4 308.918 1 0 -4 1 3822.95 120.513 1 0 4 0 77430.0 550.442 -2 0 4 0 77430.0 550.442 1 0 4 1 6359.44 126.282 1 0 -4 -2 32192.9 244.732 1 0 4 3 10998.9 170.282 1 0 -5 3 17292.1 173.613 -2 0 -4 -3 17292.1 173.613 1 0 4 4 14287.8 209.249 1 0 -5 4 14643.1 146.262 -2 0 -4 -4 14643.1 146.262 1 0 4 5 3818.77 77.5813 1 0 4 6 1219.80 62.9637 1 0 -6 7 14015.0 228.923 -2 0 -4 -7 14015.0 228.923 1 0 -4 -8 19687.7 207.768 1 0 4 9 1358.95 104.639 1 0 7 -10 2761.86 193.384 -2 0 4 10 2761.86 193.384 1 0 -7 11 7447.20 356.873 -2 0 -4 -11 7447.20 356.873 1 0 -4 -12 675.445 211.826 1 0 4 13 5859.86 447.397 1 0 8 -14 7313.59 671.015 -2 0 4 14 7313.59 671.015 1 0 -5 16 640.157 306.254 1 0 5 -15 5892.20 257.789 1 0 -1 -14 10388.1 391.006 -2 0 -5 14 10388.1 391.006 1 0 -5 13 633.448 122.478 1 0 5 -12 304.994 108.080 1 0 -5 11 6207.61 368.177 1 0 -2 -11 7213.24 269.630 -2 0 -5 11 7213.24 269.630 1 0 -5 10 28856.8 429.919 1 0 2 10 30069.4 420.467 -2 0 5 -10 30069.4 420.467 1 0 -5 9 372.874 93.3499 1 0 -5 8 13965.4 210.735 1 0 3 7 1874.96 173.951 -2 0 5 -7 1874.96 173.951 1 0 -5 6 14957.9 219.606 1 0 5 -5 6238.47 154.759 1 0 -5 4 2257.95 233.453 1 0 -4 -4 13124.9 247.792 -2 0 -5 4 13124.9 247.792 1 0 -5 3 8238.09 347.887 1 0 4 3 18020.8 275.521 -2 0 5 -3 18020.8 275.521 1 0 5 -2 28845.9 293.088 1 0 5 -1 4314.28 140.213 1 0 5 0 99682.4 695.857 -2 0 5 0 99682.4 695.857 1 0 5 1 901.093 85.3090 1 0 5 2 260.406 84.7009 1 0 5 3 4768.72 285.030 1 0 -6 3 8696.09 157.025 -2 0 -5 -3 8696.09 157.025 1 0 6 -4 1232.21 92.0442 -2 0 5 4 1232.21 92.0442 1 0 5 5 985.197 62.0807 1 0 5 6 11925.8 146.461 1 0 -7 7 3043.16 156.142 -2 0 -5 -7 3043.16 156.142 1 0 -5 -8-10.0995 116.322 1 0 5 9 4341.35 191.389 1 0 -8 10 5761.30 355.620 -2 0 -5 -10 5761.30 355.620 1 0 -8 11 1038.24 294.713 -2 0 -5 -11 1038.24 294.713 1 0 5 12 6457.33 465.232 1 0 5 13 1242.42 365.924 1 0 -6 15 1602.12 338.719 1 0 -2 -14 5525.14 323.211 -2 0 -6 14 5525.14 323.211 1 0 6 -13 34.9173 119.869 1 0 6 -12 637.781 125.888 1 0 -3 -11 2356.77 255.861 -2 0 -6 11 2356.77 255.861 1 0 -6 10 40571.8 847.360 1 0 3 10 48088.1 564.891 -2 0 6 -10 48088.1 564.891 1 0 -6 9 1374.83 138.011 1 0 -6 8 8410.58 289.668 1 0 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312.858 1 8 -5 -7 12.5375 231.687 1 -8 5 6 859.165 184.236 1 -8 -2 5 1008.56 237.833 -2 8 -5 -5 1008.56 237.833 1 -8 5 4 9247.70 278.892 1 -8 5 3 1109.56 170.195 1 8 1 -2 11264.9 390.252 -2 -8 5 2 11264.9 390.252 1 -8 5 1 6069.07 324.869 1 -8 5 0 2837.08 180.931 1 -8 5 -1 183.784 159.830 1 -8 0 -2 5936.95 342.500 -2 8 -5 2 5936.95 342.500 1 8 -5 3 165.416 172.190 1 -8 5 -4 694.287 202.299 1 -8 1 -5 2366.13 314.310 -2 8 -5 5 2366.13 314.310 1 8 -5 6 16922.2 634.306 1 8 -5 7 1533.18 326.439 1 8 2 -9 1961.56 450.606 -2 -8 4 9 1961.56 450.606 1 -8 4 8 4161.86 416.630 1 8 -4 -7 1156.10 240.727 1 -8 4 6 2965.64 203.185 1 -8 -1 5 1150.98 224.455 -2 8 -4 -5 1150.98 224.455 1 -8 4 4 12047.1 295.990 1 -8 4 3 1539.90 135.203 1 8 0 -2 26975.4 373.937 -2 -8 4 2 26975.4 373.937 1 -8 4 1 2192.76 118.316 1 8 -4 0 1029.07 126.414 1 8 -4 1 788.320 139.286 1 8 -1 2 598.144 192.029 -2 -8 4 -2 598.144 192.029 1 -8 4 -3 3134.73 198.150 1 -8 4 -4 3379.64 210.120 1 -8 2 -5 472.710 266.326 -2 8 -4 5 472.710 266.326 1 8 -4 6-144.328 208.913 1 8 -4 7 5331.64 427.371 1 8 1 -9 5028.70 538.269 -2 -8 3 9 5028.70 538.269 1 -8 3 8 201.065 215.229 1 8 -3 -7 943.558 224.894 1 8 -3 -6 212.757 147.873 1 -8 0 5 2534.03 239.199 -2 8 -3 -5 2534.03 239.199 1 -8 3 4 1168.11 131.138 1 -8 3 3 76.9756 113.850 1 8 -1 -2 889.890 167.315 -2 -8 3 2 889.890 167.315 1 -8 3 1 289.390 93.5088 1 -8 3 0 9940.68 189.717 1 -8 3 -1 2079.17 130.339 1 -8 2 -2 31921.3 528.540 -2 8 -3 2 31921.3 528.540 1 -8 3 -3 4000.65 211.261 1 -8 3 -4 4919.52 234.690 1 -8 3 -5 3060.45 272.834 -2 8 -3 5 3060.45 272.834 1 8 -3 6 3360.70 227.531 1 8 -3 7 84.8294 281.740 1 -8 2 10 194.636 255.718 1 8 0 -9 2208.16 411.550 -2 -8 2 9 2208.16 411.550 1 -8 2 8 19739.5 501.389 1 8 -2 -7 37.3621 143.945 1 -8 2 6 5013.21 178.777 1 -8 1 5 5638.58 231.809 -2 8 -2 -5 5638.58 231.809 1 -8 2 4 8114.63 210.266 1 -8 2 3 1886.20 143.879 1 8 -2 -2 3364.70 187.128 -2 -8 2 2 3364.70 187.128 1 8 -2 -1 1679.56 131.534 1 8 -2 0 4651.46 200.215 1 -8 2 -1 7301.44 279.839 1 -8 3 -2 29745.4 615.814 -2 8 -2 2 29745.4 615.814 1 -8 2 -3 15.8280 178.209 1 8 -2 4 1908.05 233.541 1 -8 4 -5 721.475 282.066 -2 8 -2 5 721.475 282.066 1 8 -2 6 141.420 204.685 1 8 -2 7 2472.86 353.045 1 -8 1 10 1406.43 294.880 1 -8 1 8 15128.6 604.125 1 8 -1 -7 557.389 124.888 1 -8 1 6 2278.73 153.479 1 -8 2 5 5702.02 279.794 -2 8 -1 -5 5702.02 279.794 1 -8 1 4 2763.28 230.728 1 -8 1 3 2860.09 237.883 1 -8 3 2 1021.75 171.370 -2 8 -1 -2 1021.75 171.370 1 8 -1 -1 22.0166 119.962 1 -8 1 0 6727.22 230.739 1 -8 1 -1 297.490 156.764 1 -8 4 -2 859.947 245.985 -2 8 -1 2 859.947 245.985 1 8 -1 3 607.680 200.868 1 -8 1 -4 13896.5 414.181 1 -8 5 -5 2662.82 326.587 -2 8 -1 5 2662.82 326.587 1 8 -1 6 8418.93 510.068 1 8 -2 -9 2014.18 273.247 -2 -8 0 9 2014.18 273.247 1 -8 0 8 902.389 196.114 1 8 0 -7 554.662 203.192 1 8 0 -6 142.465 190.852 1 -8 3 5 3211.22 332.969 -2 8 0 -5 3211.22 332.969 1 -8 0 4 30148.5 562.292 1 8 0 -3 30.0614 117.684 1 -8 4 2 23920.5 416.300 -2 8 0 -2 23920.5 416.300 1 8 0 -1 419.390 137.674 1 8 0 0 8638.83 262.220 1 8 0 1 3716.13 215.341 1 -8 5 -2 4960.14 351.164 -2 8 0 2 4960.14 351.164 1 8 0 3 209.318 192.159 1 8 0 4 127.990 202.136 1 -8 6 -5 3837.14 504.802 -2 8 0 5 3837.14 504.802 1 8 0 6 3102.82 410.718 1 -8 -1 10 1054.59 354.212 1 8 -3 -9 3395.24 498.750 -2 -8 -1 9 3395.24 498.750 1 -8 -1 8 5785.36 430.993 1 -8 -1 7 200.462 292.075 1 8 1 -6 56.4791 209.284 1 -8 4 5 926.458 300.256 -2 8 1 -5 926.458 300.256 1 -8 -1 4 7043.53 332.551 1 8 1 -3 2930.15 181.428 1 -8 5 2 9249.38 319.708 -2 8 1 -2 9249.38 319.708 1 -8 -1 1 1706.94 175.483 1 8 1 0 2944.15 202.466 1 8 1 1 2067.16 193.062 1 -8 6 -2 3537.05 295.483 -2 8 1 2 3537.05 295.483 1 -8 -1 -3 153.769 206.583 1 8 1 4 9398.74 519.656 1 -8 -2 11 1439.87 389.419 1 -8 -2 10 511.012 335.493 1 8 -4 -9 2395.88 489.066 -2 -8 -2 9 2395.88 489.066 1 -8 -2 8 720.822 323.120 1 -8 -2 7 703.994 321.666 1 -8 -2 6 8571.38 508.820 1 -8 5 5 1252.85 321.398 -2 8 2 -5 1252.85 321.398 1 -8 -2 4 2384.86 260.752 1 8 2 -3 1122.87 161.324 1 -8 6 2 1241.94 224.731 -2 8 2 -2 1241.94 224.731 1 8 2 -1 1928.90 226.226 1 8 2 0 19171.9 389.324 1 8 2 1 448.902 180.384 1 -8 7 -2 20287.0 618.446 -2 8 2 2 20287.0 618.446 1 8 2 3 15.5828 218.770 1 -8 -3 8 13362.8 633.785 1 -8 -3 7-46.1431 292.366 1 -8 -3 6 2175.21 365.651 1 8 -6 -5 1936.87 461.416 -2 -8 -3 5 1936.87 461.416 1 8 3 -4 4300.82 303.916 1 8 3 -3 87.5889 166.074 1 -8 7 2 6462.27 544.516 -2 8 3 -2 6462.27 544.516 1 8 3 -1 61.3671 212.227 1 8 3 0 1839.34 340.489 1 8 3 1 3172.60 386.046 1 -8 8 -2 7112.27 652.763 -2 8 3 2 7112.27 652.763 1 8 4 -3 936.942 330.936 1 -8 8 2 7772.15 615.188 -2 8 4 -2 7772.15 615.188 1 8 4 -1 2590.11 374.298 1 9 2 -4 4897.06 583.610 -2 -9 6 4 4897.06 583.610 1 -9 6 3 367.935 316.717 1 -9 6 2 905.322 330.659 1 -9 6 1 791.399 343.487 1 9 -6 5 8759.72 541.562 1 9 2 -7 3921.22 633.111 -2 -9 5 7 3921.22 633.111 1 -9 5 5 2250.49 393.309 1 9 1 -4 5008.89 572.520 -2 -9 5 4 5008.89 572.520 1 -9 5 3 3246.80 405.443 1 -9 5 2 2680.90 372.737 1 -9 5 1 1354.00 344.764 1 9 0 0 169.614 398.158 -2 -9 5 0 169.614 398.158 1 -9 5 -1 765.645 335.384 1 -9 1 -3 3634.35 453.559 -2 9 -5 3 3634.35 453.559 1 9 -5 4 883.783 333.613 1 9 -5 5 8464.21 512.931 1 -9 4 8 280.606 324.603 1 9 1 -7 2212.73 526.293 -2 -9 4 7 2212.73 526.293 1 -9 4 6 2475.19 396.654 1 -9 4 5 1040.31 234.922 1 9 0 -4 136.335 276.085 -2 -9 4 4 136.335 276.085 1 -9 4 3 5798.26 340.064 1 -9 4 2 7565.06 369.226 1 -9 4 1 424.378 179.859 1 9 -1 0 9363.77 392.939 -2 -9 4 0 9363.77 392.939 1 -9 4 -1 195.956 207.107 1 -9 4 -2 406.556 229.348 1 -9 2 -3 7448.04 384.108 -2 9 -4 3 7448.04 384.108 1 -9 4 -4 3796.03 283.100 1 9 -4 5 201.641 286.122 1 9 -4 6 248.156 336.022 1 -9 3 8 2127.76 363.605 1 9 0 -7 691.192 438.112 -2 -9 3 7 691.192 438.112 1 -9 3 6 3831.96 411.582 1 -9 3 5 928.258 228.190 1 -9 1 4 2838.93 274.389 -2 9 -3 -4 2838.93 274.389 1 -9 3 3 3763.58 186.198 1 -9 3 2 551.948 178.207 1 -9 3 1 9615.48 305.482 1 9 -2 0 2007.08 278.928 -2 -9 3 0 2007.08 278.928 1 -9 3 -1 2379.65 220.280 1 9 -3 2 2017.89 194.723 1 -9 3 -3 8101.72 399.800 -2 9 -3 3 8101.72 399.800 1 9 -3 4 8.38798 210.696 1 9 -3 5 906.165 304.599 1 -9 2 8 125.592 276.532 1 -9 2 6 2373.73 252.950 1 9 -2 -5 2209.25 209.960 1 9 -2 -4 261.005 193.280 -2 -9 2 4 261.005 193.280 1 -9 2 3 731.730 149.451 1 -9 2 2 5170.56 207.231 1 -9 2 1 113.325 177.083 1 9 -3 0 1821.10 277.685 -2 -9 2 0 1821.10 277.685 1 9 -2 1 6353.29 253.277 1 -9 2 -2 6949.63 317.790 1 9 -4 3 6564.89 394.440 -2 -9 2 -3 6564.89 394.440 1 9 -2 4 2860.89 382.941 1 9 -2 5 299.109 288.986 1 -9 1 8 1587.60 351.517 1 9 -2 -7 99.4878 339.045 -2 -9 1 7 99.4878 339.045 1 -9 1 6 15739.7 341.906 1 -9 1 5 772.918 184.764 1 -9 3 4 2520.59 336.863 -2 9 -1 -4 2520.59 336.863 1 9 -1 -3 1484.01 244.744 1 -9 1 2 4158.89 303.823 1 -9 1 1 7247.63 358.671 1 9 -4 0 7907.30 479.949 -2 -9 1 0 7907.30 479.949 1 9 -1 1 1275.08 181.543 1 9 -1 2 64.9377 197.794 1 -9 5 -3 4440.32 495.968 -2 9 -1 3 4440.32 495.968 1 9 -1 4 973.240 312.190 1 9 -3 -7 576.066 471.850 -2 -9 0 7 576.066 471.850 1 -9 0 6 2560.70 394.003 1 9 0 -5 6791.43 347.643 1 -9 4 4 214.327 301.294 -2 9 0 -4 214.327 301.294 1 -9 0 3 977.788 238.449 1 -9 0 2 2921.38 278.627 1 9 0 -1 3688.75 294.561 1 9 -5 0 522.898 306.057 -2 -9 0 0 522.898 306.057 1 9 0 1 1386.53 240.826 1 9 0 2 7557.32 355.683 1 -9 6 -3 778.320 393.160 -2 9 0 3 778.320 393.160 1 9 0 4 129.785 330.232 1 -9 -1 8 3879.24 436.942 1 9 -4 -7 2978.17 534.294 -2 -9 -1 7 2978.17 534.294 1 -9 -1 6 3000.44 391.197 1 9 1 -5 1204.51 245.770 1 9 -5 -4 4163.56 523.868 -2 -9 -1 4 4163.56 523.868 1 9 1 -3 32.1803 216.958 1 -9 -1 2 11475.1 595.922 1 9 1 -1 1418.52 376.846 1 -9 6 0 4623.49 614.725 -2 9 1 0 4623.49 614.725 1 9 1 1 2329.20 275.224 1 9 1 2 3452.08 295.986 1 -9 7 -3 9550.37 745.289 -2 9 1 3 9550.37 745.289 1 9 2 -5 993.635 363.188 1 -9 6 4 4790.83 587.735 -2 9 2 -4 4790.83 587.735 1 9 2 -2 182.345 339.093 1 9 2 -1 3561.99 456.117 1 -9 7 0 578.647 525.371 -2 9 2 0 578.647 525.371 1 -10 4 3 7004.98 534.066 1 10 -2 1 6369.20 644.730 -2 -10 4 -1 6369.20 644.730 1 -10 3 4 10429.5 585.889 1 -10 3 3 45.5632 332.510 1 -10 3 1 1703.78 393.645 1 -10 3 0 305.189 351.903 1 -10 2 4 4806.08 466.649 1 -10 2 3 5449.62 471.160 1 10 -3 -2 1336.93 493.423 -2 -10 2 2 1336.93 493.423 1 -10 2 1 247.029 342.494 1 -10 1 5 250.324 365.974 1 -10 1 4 371.161 252.854 1 -10 1 3 1960.32 397.325 1 10 -4 -2 358.068 491.713 -2 -10 1 2 358.068 491.713 1 0 0 -3 1318.19 41.9769 2 0 0 -4 12434.0 94.1246 2 0 0 -5 16672.1 117.502 2 0 0 -6 566.241 50.6158 2 0 0 -8 1088.05 68.2505 2 0 0 -9 10292.4 134.212 2 0 0 -10 6775.13 154.832 2 0 0 -11 2657.66 251.626 2 0 0 12 10047.5 192.647 2 0 0 13 1649.80 120.916 2 0 0 -15 756.043 172.750 2 0 0 -16 7128.16 495.576 2 0 1 -16 872.142 189.922 2 0 1 -15 561.210 167.624 2 0 -1 13 7981.80 175.281 2 0 -1 12 1480.69 102.539 2 0 1 -11 68.5519 122.016 2 0 1 -10 32104.2 200.919 2 0 -1 9 5178.41 87.3122 2 0 -1 8 61233.5 240.218 2 0 -1 6 352.466 43.7471 2 0 -1 5 87.1204 42.5409 2 0 -1 4 31344.4 130.875 2 0 -1 3 59.6751 35.7477 2 0 -1 2 396.974 26.3230 2 0 1 1 2439.74 68.6123 2 0 -1 -2 302.396 53.3048 2 0 1 3 2500.71 75.9880 2 0 1 4 53604.6 253.909 2 0 1 5 6156.57 95.3627 2 0 1 6 14489.0 142.971 2 0 -1 -8 26163.3 211.307 2 0 -1 -9 24.9518 63.7751 2 0 -1 -10 334.359 100.569 2 0 -1 -11 2257.92 258.891 2 0 1 12 13027.9 228.923 2 0 1 13 2747.22 147.226 2 0 -1 -15 698.937 209.586 2 0 -1 -16 264.592 314.996 2 0 2 -17 173.427 381.920 2 0 -2 16 3261.05 228.754 2 0 2 -15 2145.37 193.726 2 0 -2 13 487.467 84.5740 2 0 -2 12 10523.4 163.668 2 0 -2 11 2887.40 174.923 2 0 -2 10 5147.34 93.8673 2 0 2 -9 1602.79 63.5722 2 0 -2 8 22341.1 160.868 2 0 -2 6 27365.1 153.910 2 0 -2 5 9870.97 92.9790 2 0 -2 4 22919.4 114.099 2 0 2 -3 5339.90 56.6684 2 0 2 -2 19738.4 97.8852 2 0 2 -1 9586.08 95.9228 2 0 2 1 9305.03 126.563 2 0 2 2 10194.1 135.972 2 0 2 3 81.3824 70.0123 2 0 2 4 113889. 435.708 2 0 2 5 1435.90 86.5246 2 0 2 6 9952.61 157.316 2 0 -2 -8 900.819 79.9818 2 0 -2 -9 8618.51 168.328 2 0 -2 -10 501.917 144.146 2 0 -2 -11 815.374 239.871 2 0 -2 -12 760.593 119.826 2 0 2 13 3622.71 168.025 2 0 -2 -15 802.555 315.160 2 0 -3 17 640.095 344.378 2 0 -3 16 1015.04 186.446 2 0 -3 15 11381.5 263.667 2 0 -3 13 109.745 79.7337 2 0 -3 12 279.952 78.8113 2 0 -3 11 61.0279 68.8329 2 0 -3 10 7998.65 130.193 2 0 -3 9 6357.11 104.991 2 0 -3 8 2369.01 73.5441 2 0 -3 6 52611.6 214.910 2 0 -3 5 5617.44 75.1585 2 0 3 -4 93010.3 224.554 2 0 3 -3 4464.13 64.2258 2 0 3 -2 821.380 42.3214 2 0 3 -1 1714.39 77.7963 2 0 3 1 299.237 80.1239 2 0 3 2 7385.14 140.064 2 0 3 3 3265.45 162.366 2 0 3 4 6839.75 169.946 2 0 3 5 13856.5 197.511 2 0 3 6 47.9692 81.8903 2 0 3 8 32117.2 371.947 2 0 3 9 8734.65 187.517 2 0 -3 -10 8015.19 425.681 2 0 3 12 11246.5 306.223 2 0 -3 -13 999.255 141.233 2 0 -4 17 586.744 333.122 2 0 -4 16 1662.03 200.790 2 0 -4 15 68.0381 159.566 2 0 -4 13 455.489 117.288 2 0 -4 12 5287.54 170.556 2 0 -4 11 9758.72 215.987 2 0 -4 10 1610.35 95.8767 2 0 -4 9 1263.93 75.2506 2 0 -4 8 2691.09 79.2602 2 0 -4 6 27.0293 45.3412 2 0 4 -5-5.12294 38.3240 2 0 4 -4 20092.7 173.924 2 0 4 -3 254.462 43.0328 2 0 4 -2 34066.8 177.365 2 0 4 -1 3197.53 96.7651 2 0 4 1 5248.18 138.289 2 0 4 2 26999.7 270.974 2 0 -4 -3 8755.42 346.926 2 0 -4 -4 11181.1 401.163 2 0 4 5 3161.91 152.803 2 0 4 6 993.107 129.113 2 0 4 8 16306.0 384.637 2 0 -4 -9 969.940 186.176 2 0 -4 -12 504.628 175.865 2 0 4 13 4527.64 316.960 2 0 -5 16 816.421 191.857 2 0 -5 15 5179.76 240.078 2 0 -5 13 484.040 137.203 2 0 -5 12 220.539 122.802 2 0 -5 11 5373.60 209.520 2 0 -5 10 24629.0 304.419 2 0 -5 9 319.025 78.3821 2 0 -5 8 11443.7 135.833 2 0 5 -6 12440.6 124.222 2 0 -5 5 4894.70 76.7599 2 0 5 -4 1901.72 104.107 2 0 5 -3 7051.51 141.725 2 0 5 -2 23307.3 223.709 2 0 5 -1 3529.36 111.538 2 0 5 1 818.710 98.0969 2 0 5 2 280.847 97.8344 2 0 -5 -3 3873.26 300.120 2 0 5 5 852.113 171.778 2 0 5 6 10348.1 331.519 2 0 -5 -8 17.4636 184.114 2 0 5 9 3705.90 272.925 2 0 5 12 5358.41 475.392 2 0 6 -16 561.839 338.106 2 0 -6 15 1175.71 235.163 2 0 -6 13-20.9806 136.909 2 0 -6 12 607.425 133.615 2 0 -6 11 157.707 165.200 2 0 -6 10 35223.0 418.393 2 0 -6 9 1090.29 97.4762 2 0 -6 8 6608.30 145.958 2 0 6 -6 1357.81 65.3251 2 0 6 -5 3218.70 80.0217 2 0 -6 4 976.523 94.1426 2 0 6 -2 5775.90 209.917 2 0 6 -1 161.816 102.023 2 0 6 1 901.750 151.247 2 0 6 2 17449.0 377.458 2 0 -6 -3 102.244 229.777 2 0 -6 -5 1304.09 212.438 2 0 6 6 13553.3 406.600 2 0 6 8 3716.62 289.702 2 0 -6 -9-43.6155 221.792 2 0 7 -15 2384.72 370.806 2 0 -7 13 64.5633 201.156 2 0 -7 12 340.374 201.129 2 0 7 -9 696.384 111.020 2 0 7 -8 104.682 86.1956 2 0 7 -6 23349.5 195.598 2 0 -7 5 39.1784 54.8280 2 0 7 -2 22153.7 400.897 2 0 7 -1 2702.61 161.514 2 0 7 1 3822.36 192.518 2 0 7 2 4153.32 248.808 2 0 -7 -5 33.2802 208.300 2 0 -7 -6 3.21198 213.665 2 0 7 8 40.4336 303.567 2 0 7 9 1115.98 374.298 2 0 8 -13 700.790 315.873 2 0 8 -12 3086.97 381.362 2 0 -8 9 123.731 194.685 2 0 8 -8 15.0722 123.128 2 0 8 -6 15551.9 304.015 2 0 -8 5 237.618 130.692 2 0 8 -2 18.8629 150.586 2 0 8 -1 2526.64 217.743 2 0 8 1 239.782 157.138 2 0 8 2 7553.20 275.814 2 0 8 5 202.573 222.259 2 0 -8 -6 5650.55 480.478 2 0 9 -12 125.104 319.855 2 0 9 -9-36.0339 291.697 2 0 9 -8 3772.20 290.729 2 0 -9 6 212.578 217.940 2 0 -9 5 1024.63 158.163 2 0 9 -2 14214.7 394.409 2 0 9 -1 166.052 186.549 2 0 9 1 65.7086 205.066 2 0 -9 -2 15216.3 630.421 2 0 -10 -1 14.8312 335.866 2 1 -10 -1 335.713 323.633 2 1 -10 0 5403.02 459.305 2 1 -10 3 1221.91 313.854 2 1 -10 4 170.200 260.877 2 1 -9 -4 4087.27 433.110 2 1 -9 -3 920.250 338.682 2 -1 9 1 271.385 211.149 2 -1 9 0 1687.18 235.562 2 -1 9 -3 353.960 176.142 2 -1 9 -4 9013.33 329.534 2 1 -9 6 175.414 144.899 2 1 -9 7 1022.57 167.394 2 -1 9 -10 540.868 302.939 2 -1 9 -11 906.582 311.230 2 -1 8 8 181.188 350.906 2 -1 8 7 579.821 341.356 2 -1 8 4 2780.48 233.448 2 -1 8 3 1980.27 173.303 2 -1 8 1-37.4207 109.680 2 -1 8 0 19553.4 293.428 2 -1 8 -3 740.267 167.456 2 -1 8 -4 12063.4 333.633 2 1 -8 6-14.2337 130.599 2 1 -8 7 68.5774 129.064 2 1 -8 10 164.588 158.261 2 1 -8 11 476.757 151.014 2 -1 8 -13 4935.78 434.626 2 -1 7 10 2859.67 291.444 2 -1 7 8 9191.19 316.467 2 -1 7 7 450.102 172.902 2 -1 7 4 6228.17 298.576 2 -1 7 3 1183.89 198.372 2 -1 7 1 1744.58 196.455 2 -1 7 0 2347.75 194.742 2 -1 7 -3 2206.73 173.083 2 -1 7 -4 5237.13 223.551 2 -1 7 -6 2191.33 104.287 2 -1 7 -7 1030.11 115.766 2 -1 7 -8 14311.5 471.614 2 1 -7 10 442.320 136.524 2 1 -7 11 185.792 139.909 2 1 -7 13 822.523 214.713 2 1 -7 14 117.249 202.980 2 -1 6 11 1597.66 260.503 2 -1 6 10 117.927 173.845 2 -1 6 8 2939.28 206.951 2 -1 6 7 398.677 150.543 2 1 -6 -5 1121.22 136.734 2 -1 6 4 688.867 82.8349 2 -1 6 3 5256.45 243.865 2 -1 6 1 10317.8 293.623 2 -1 6 0 14222.9 325.651 2 -1 6 -3 306.657 119.011 2 -1 6 -4 25288.2 209.945 2 -1 6 -6 72.2804 81.6476 2 1 -6 7 3508.79 123.456 2 -1 6 -8 4035.75 208.331 2 1 -6 9 31675.8 314.682 2 1 -6 10 681.308 97.3850 2 1 -6 11 1854.03 141.441 2 1 -6 13 3112.94 256.747 2 1 -6 14 177.913 208.448 2 1 -6 16 5359.67 352.140 2 1 -5 -11 1191.50 185.691 2 -1 5 10 12754.4 322.856 2 -1 5 8 1339.08 157.590 2 -1 5 7 3623.59 228.051 2 1 -5 -6 13836.6 507.462 2 -1 5 4 15181.6 222.298 2 -1 5 3 2098.55 80.2469 2 -1 5 1 23922.2 312.356 2 -1 5 0 11723.3 197.190 2 1 -5 1 9875.61 257.771 2 -1 5 -2 10459.3 351.173 2 -1 5 -3 236.188 78.7425 2 -1 5 -4 572.707 75.5582 2 -1 5 -6 12321.3 147.515 2 1 -5 7 29.9962 53.9285 2 1 -5 8 11455.8 147.154 2 1 -5 9 24573.0 338.245 2 1 -5 10 433.581 108.787 2 1 -5 11 1559.40 132.660 2 1 -5 13 2439.04 172.044 2 1 -5 14 80.5858 150.274 2 1 -5 15 3358.01 264.449 2 -1 4 11 258.194 147.014 2 -1 4 10 6198.75 226.733 2 -1 4 8 46.0845 114.498 2 -1 4 7 3123.60 151.269 2 1 -4 -6 2035.58 245.979 2 -1 4 4 1028.64 96.4364 2 1 -4 -3 148.893 58.5294 2 -1 4 1 6407.74 143.046 2 -1 4 0 6455.50 142.129 2 -1 4 -1 20516.8 254.348 2 1 -4 2 39248.0 396.312 2 -1 4 -3 12637.0 152.131 2 -1 4 -4 27598.7 214.149 2 1 -4 6 2827.67 73.9391 2 1 -4 7 7318.67 108.869 2 1 -4 8 16174.5 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203.381 2 -3 6 7 124.168 163.685 2 -3 6 5 1724.85 147.038 2 -3 6 4 128.533 110.336 2 -3 6 1 4341.58 136.991 2 -3 6 0 1076.91 61.4536 2 -3 6 -2 184.785 136.179 2 -3 6 -3 41517.0 532.656 2 -3 6 -4 2939.93 273.232 2 3 -6 6 5987.89 246.128 2 3 -6 7 1080.74 140.070 2 3 -6 9 5352.86 211.052 2 3 -6 10 167.726 103.241 2 3 -6 11 26.2979 179.736 2 3 -6 13 6909.15 318.574 2 3 -6 14 2529.48 372.721 2 3 -5 -12 17.4785 223.199 2 3 -5 -11 126.696 208.449 2 3 -5 -8 1510.25 140.979 2 -3 5 7 2818.51 157.399 2 -3 5 5 37528.4 375.726 2 -3 5 4 41.8246 77.8246 2 -3 5 3 2250.86 123.669 2 -3 5 1 2476.48 76.7038 2 -3 5 0 2174.12 70.9377 2 -3 5 -2 10787.9 192.302 2 -3 5 -3 9883.73 187.015 2 -3 5 -4 253.161 90.1943 2 -3 5 -5 11853.1 414.976 2 3 -5 6 463.545 139.678 2 3 -5 7 19136.0 262.834 2 3 -5 9 3915.05 141.611 2 3 -5 10 1856.06 127.195 2 3 -5 11 9785.45 242.683 2 3 -5 13 2033.55 170.749 2 3 -5 14 2186.82 160.876 2 3 -4 -14 737.015 364.122 2 3 -4 -12 825.096 297.135 2 -3 4 11 128.751 179.059 2 3 -4 -8 118.802 92.7464 2 3 -4 -7 4227.89 125.021 2 3 -4 -5 19681.0 212.509 2 -3 4 4 1938.83 80.3291 2 -3 4 3 142.861 72.3751 2 -3 4 2 19803.5 356.407 2 -3 4 1 29668.7 188.749 2 -3 4 0 800.730 60.0831 2 3 -4 2 77.9886 51.3276 2 3 -4 3 12501.7 139.765 2 3 -4 4 3705.80 124.879 2 3 -4 5 1312.61 145.310 2 3 -4 6 3409.37 108.375 2 3 -4 7 38622.7 332.638 2 3 -4 9 30231.6 312.852 2 3 -4 10 1734.18 132.307 2 3 -4 11 818.419 127.925 2 3 -4 13 676.095 124.290 2 -3 4 -14-15.6601 167.599 2 3 -4 16-80.2052 377.518 2 3 -3 -15 1223.98 363.315 2 3 -3 -14 3694.74 280.164 2 -3 3 12 5134.83 271.533 2 -3 3 11 3523.95 227.544 2 3 -3 -10 9379.19 323.362 2 -3 3 8 218.025 75.7356 2 3 -3 -7 57.1439 69.0940 2 3 -3 -5 10089.2 146.353 2 -3 3 4 502.995 55.0607 2 -3 3 3 3665.73 82.8294 2 3 -3 -2 1504.42 145.678 2 -3 3 1 114679. 323.502 2 -3 3 0 119.484 58.5062 2 3 -3 2 11373.8 166.077 2 3 -3 3 9751.77 160.669 2 3 -3 4 3421.06 117.300 2 3 -3 5 23.9460 93.3958 2 3 -3 6 13508.8 155.493 2 3 -3 7 1163.01 82.5044 2 3 -3 9 2711.80 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187.474 2 3 6 -8 7874.31 271.470 2 -3 -6 7 729.991 106.980 2 -3 -6 5-22.4093 120.221 2 -3 -6 4 1031.34 66.6205 2 3 6 -3 30788.5 757.049 2 -3 -6 1 5704.65 151.011 2 -3 -6 0 48.1887 97.2009 2 -3 -6 -2 2147.53 178.541 2 -3 -6 -3 523.785 147.753 2 3 6 4 2644.67 277.656 2 -3 -6 -6 755.272 243.677 2 -3 -7 11 6118.18 480.264 2 -3 -7 8 116.873 165.705 2 3 7 -7 4434.46 205.910 2 -3 -7 5 2743.61 186.885 2 -3 -7 4 650.782 152.651 2 3 7 -3 7577.51 477.968 2 -3 -7 1 66.1746 121.812 2 -3 -7 0 3139.35 182.261 2 -3 -7 -2 1234.00 181.155 2 -3 -7 -3 4388.78 233.766 2 -3 -7 -4 1929.13 371.909 2 -3 -8 8 2181.65 238.675 2 3 8 -7 171.316 203.685 2 -3 -8 5 9545.95 302.096 2 -3 -8 4 4049.19 238.191 2 -3 -8 1 64.4582 178.275 2 -3 -8 0 1038.67 245.587 2 3 9 -7 4301.72 445.810 2 3 9 -5 2526.86 293.182 2 -3 -9 4 150.879 226.116 2 -3 -9 1 3038.32 412.871 2 4 -10 1 441.142 308.637 2 4 -10 4 5254.38 447.873 2 4 -10 5 1711.28 355.592 2 4 -10 7 9981.56 560.139 2 4 -10 8 467.528 343.300 2 -4 9 3 7294.22 363.774 2 -4 9 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3049.68 264.334 2 -4 6 7 17744.1 343.938 2 -4 6 6 2559.96 171.088 2 -4 6 5 1829.14 202.506 2 -4 6 3 3574.73 154.996 2 -4 6 2 124.472 93.1704 2 -4 6 0 7738.80 188.042 2 -4 6 -1 1037.80 113.203 2 -4 6 -2 9489.04 291.064 2 -4 6 -4 5872.05 251.509 2 4 -6 5 15014.4 365.448 2 -4 6 -7 1468.48 188.567 2 4 -6 8 233.621 90.0275 2 4 -6 9 10416.1 206.830 2 4 -6 11 6008.43 245.172 2 4 -6 12 4985.93 280.383 2 4 -5 -10 1100.90 221.600 2 -4 5 9 2287.85 233.895 2 -4 5 7 1996.03 127.199 2 -4 5 6 5608.34 187.128 2 4 -5 -5 420.934 224.054 2 -4 5 3 15817.5 220.902 2 -4 5 2 66.3277 65.9332 2 -4 5 0 4353.33 117.029 2 -4 5 -1 24533.6 237.062 2 -4 5 -2 2246.24 92.6357 2 4 -5 3 5672.26 167.918 2 4 -5 4 12494.0 190.774 2 4 -5 5 22493.7 411.262 2 4 -5 7 7941.99 189.949 2 4 -5 8 574.462 112.440 2 4 -5 9 288.082 114.539 2 4 -5 11 2504.18 209.232 2 4 -5 12 95.3143 166.325 2 4 -5 14 248.144 298.132 2 4 -4 -13 1839.13 251.428 2 -4 4 10 273.938 189.370 2 4 -4 -9 1302.11 151.586 2 -4 4 7 11798.3 169.885 2 -4 4 6 8068.84 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226.514 2 -8 -2 -3 66.8551 281.839 2 -8 -2 -4 4815.48 435.874 2 8 3 -8 11979.4 593.095 2 8 3 -7 96.9712 349.988 2 8 3 -6 1833.58 220.826 2 8 3 -4 3242.99 285.896 2 -8 -3 3 8.15924 222.091 2 8 3 -1-39.9386 220.631 2 8 3 0 1406.80 267.859 2 -8 -3 -1 2683.73 442.385 2 8 4 -8 4137.73 504.848 2 8 4 -7-17.1991 364.358 2 8 4 -4 2508.83 408.950 2 -8 -4 3 870.583 254.201 2 -9 7 1 145.712 377.972 2 -9 7 -1 7325.95 368.769 2 -9 7 -2 979.240 254.517 2 -9 6 5-16.9615 338.976 2 -9 6 3 139.909 327.612 2 -9 6 2 637.914 334.307 2 -9 6 1 442.011 342.441 2 -9 6 -1 928.859 233.333 2 -9 6 -2 124.496 219.475 2 -9 6 -4 2666.48 373.876 2 9 -5 -6 1870.19 383.654 2 -9 5 5 1806.87 258.873 2 -9 5 3 2492.27 270.703 2 -9 5 2 1587.74 253.201 2 9 -5 -1 1237.15 246.836 2 -9 5 -1 798.909 178.127 2 -9 5 -2 1408.76 206.589 2 -9 5 -4 778.248 305.983 2 -9 5 -5 6733.59 481.502 2 9 -4 -8 138.680 330.559 2 -9 4 6 1904.83 280.374 2 9 -4 -5 861.044 236.983 2 9 -4 -3 4603.46 308.933 2 9 -4 -2 6407.18 339.122 2 9 -4 -1 393.189 230.850 2 -9 4 -1 149.681 159.518 2 9 -4 2 520.602 202.765 2 -9 4 -4 2787.33 370.928 2 -9 4 -5 54.0798 279.296 2 9 -3 -6 3513.38 269.578 2 -9 3 5 622.466 226.354 2 -9 3 3 2754.00 268.971 2 9 -3 -2 514.991 220.279 2 9 -3 -1 7474.46 289.683 2 9 -3 1 1904.99 164.400 2 -9 3 -2 1646.21 187.159 2 -9 3 -4-17.8984 202.369 2 -9 3 -5 873.960 308.122 2 -9 3 -6 3200.38 421.224 2 9 -2 -8 17.1326 308.638 2 9 -2 -6 2105.73 239.686 2 -9 2 5 1867.96 172.236 2 9 -2 -3 566.088 146.185 2 9 -2 -2 4255.32 195.896 2 9 -2 -1-64.8968 173.406 2 9 -2 1 4752.33 258.807 2 9 -2 2 5071.49 239.086 2 -9 2 -4 2291.00 352.392 2 -9 2 -5 89.4152 285.392 2 9 -1 -8 1130.25 310.508 2 9 -1 -6 13237.7 578.681 2 9 -1 -5 487.442 213.232 2 9 -1 -3 955.572 149.890 2 9 -1 -2 2981.42 215.220 2 9 -1 -1 5566.27 258.074 2 9 -1 1 886.172 225.560 2 -9 1 -4 946.419 333.850 2 -9 1 -5 2046.22 363.483 2 9 0 -8-80.4171 290.965 2 9 0 -6 1662.62 361.483 2 9 0 -5 5837.49 308.293 2 9 0 -3 564.410 326.201 2 9 0 -2 2616.18 381.334 2 9 0 -1 2957.80 387.598 2 9 1 -8 3235.89 402.833 2 9 1 -6 2297.67 393.121 2 9 1 -5 790.958 351.943 2 9 1 -3 133.207 331.006 2 9 1 -2 8586.21 518.013 2 9 1 -1 1121.86 335.858 2 9 2 -3 724.693 338.863 2 9 2 -2 457.941 362.722 2 10 -4 -4 1339.55 396.864 2 10 -4 -3 5181.69 485.262 2 10 -3 -5-15.0477 366.452 2 10 -3 -4 7789.40 528.905 2 10 -3 -3 59.0712 238.449 2 10 -3 -1 1494.68 369.979 2 10 -3 0 182.321 336.173 2 10 -2 -4 3926.18 449.227 2 10 -2 -3 4666.33 444.344 2 10 -2 0 1251.73 388.967 2 10 -1 -4 121.555 386.481 2 10 -1 -3 1629.20 389.724 2 ; _shelx_hkl_checksum 31152 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Cu1 Cu 0.53536(7) 0.50668(7) 0.11393(4) 0.01564(12) Uani 1 1 d . . . . . Cu2 Cu -0.04246(7) 0.50742(7) 0.39913(4) 0.01469(12) Uani 1 1 d . . . . . I1 I 0.38914(4) 0.72585(4) 0.03476(2) 0.01688(8) Uani 1 1 d . . . . . I2 I -0.25546(4) 0.27696(4) 0.47836(2) 0.01613(8) Uani 1 1 d . . . . . I3 I -0.23378(4) 0.66548(4) 0.29070(2) 0.01680(8) Uani 1 1 d . . . . . N1 N 0.3077(4) 0.3430(4) 0.1687(2) 0.0097(7) Uani 1 1 d . . . . . N2 N 0.0769(4) 0.3433(5) 0.2871(2) 0.0108(7) Uani 1 1 d . . . . . N3 N 0.0039(4) 0.1341(4) 0.1157(3) 0.0114(7) Uani 1 1 d . . . . . N4 N 0.2233(5) 0.1030(4) 0.2574(3) 0.0117(7) Uani 1 1 d . . . . . C1 C 0.2308(5) 0.4525(5) 0.2481(3) 0.0108(8) Uani 1 1 d . . . . . H1A H 0.184845 0.538224 0.215444 0.013 Uiso 1 1 calc R U . . . H1AB H 0.330011 0.518452 0.308826 0.013 Uiso 1 1 calc R U . . . C2 C -0.0691(5) 0.2440(5) 0.1943(3) 0.0127(9) Uani 1 1 d . . . . . H2A H -0.172330 0.169718 0.218835 0.015 Uiso 1 1 calc R U . . . H2AB H -0.118499 0.327216 0.160871 0.015 Uiso 1 1 calc R U . . . C3 C 0.1562(5) 0.2446(5) 0.0785(3) 0.0119(9) Uani 1 1 d . . . . . H3A H 0.108943 0.328247 0.044407 0.014 Uiso 1 1 calc R U . . . H3AB H 0.205164 0.170326 0.024669 0.014 Uiso 1 1 calc R U . . . C4 C 0.3778(5) 0.2195(5) 0.2173(3) 0.0114(9) Uani 1 1 d . . . . . H4A H 0.478654 0.284111 0.277470 0.014 Uiso 1 1 calc R U . . . H4AB H 0.429367 0.145866 0.164564 0.014 Uiso 1 1 calc R U . . . C5 C 0.1471(6) 0.2206(5) 0.3371(3) 0.0119(9) Uani 1 1 d . . . . . H5A H 0.045995 0.148309 0.364280 0.014 Uiso 1 1 calc R U . . . H5AB H 0.246093 0.286032 0.398017 0.014 Uiso 1 1 calc R U . . . C6 C 0.0697(6) 0.0084(5) 0.1617(3) 0.0136(9) Uani 1 1 d . . . . . H6A H 0.118549 -0.066074 0.107859 0.016 Uiso 1 1 calc R U . . . H6AB H -0.033755 -0.067977 0.184834 0.016 Uiso 1 1 calc R U . . . C7 C 0.2925(6) -0.0245(6) 0.3084(3) 0.0155(9) Uani 1 1 d . . . . . H7A H 0.188520 -0.103061 0.328357 0.023 Uiso 1 1 calc R U . . . H7B H 0.383675 0.039041 0.372138 0.023 Uiso 1 1 calc R U . . . H7C H 0.350615 -0.093352 0.258189 0.023 Uiso 1 1 calc R U . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0150(3) 0.0171(3) 0.0169(3) 0.0067(2) 0.0040(2) 0.0054(2) Cu2 0.0136(3) 0.0178(3) 0.0120(3) 0.0033(2) 0.0021(2) 0.0031(2) I1 0.02179(15) 0.02212(17) 0.01270(14) 0.00696(12) 0.00473(12) 0.01401(13) I2 0.01344(14) 0.02013(16) 0.01109(13) 0.00423(12) -0.00044(11) -0.00207(12) I3 0.01287(14) 0.01584(15) 0.02031(15) 0.00653(12) -0.00211(11) 0.00146(11) N1 0.0092(17) 0.0127(19) 0.0081(16) 0.0024(14) 0.0042(14) 0.0034(14) N2 0.0094(17) 0.0153(19) 0.0070(16) 0.0011(14) 0.0014(14) 0.0033(14) N3 0.0091(17) 0.016(2) 0.0089(16) 0.0016(14) 0.0007(14) 0.0034(15) N4 0.0114(17) 0.0127(19) 0.0106(16) 0.0041(15) -0.0007(14) 0.0026(15) C1 0.010(2) 0.011(2) 0.012(2) 0.0027(17) 0.0061(17) 0.0029(17) C2 0.009(2) 0.014(2) 0.014(2) -0.0006(17) 0.0025(17) 0.0031(17) C3 0.013(2) 0.016(2) 0.0063(19) 0.0018(17) 0.0013(17) 0.0031(17) C4 0.009(2) 0.013(2) 0.012(2) 0.0034(17) 0.0014(17) 0.0035(17) C5 0.013(2) 0.015(2) 0.0088(19) 0.0056(17) 0.0031(17) 0.0036(18) C6 0.012(2) 0.014(2) 0.012(2) 0.0017(17) -0.0023(17) 0.0003(17) C7 0.016(2) 0.013(2) 0.018(2) 0.0081(18) -0.0014(18) 0.0018(18) 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag I1 Cu1 Cu1 55.774(18) 2_665 2_665 ? I1 Cu1 Cu1 56.170(18) . 2_665 ? I1 Cu1 I1 111.94(2) . 2_665 yes I1 Cu1 I3 111.30(2) . 1_655 yes I3 Cu1 Cu1 143.51(3) 1_655 2_665 ? I3 Cu1 I1 122.42(2) 1_655 2_665 yes N1 Cu1 Cu1 113.55(9) . 2_665 ? N1 Cu1 I1 101.10(9) . 2_665 yes N1 Cu1 I1 104.76(9) . . yes N1 Cu1 I3 102.67(9) . 1_655 yes I2 Cu2 Cu2 59.29(2) 2_566 2_566 ? I2 Cu2 Cu2 59.47(2) . 2_566 ? I2 Cu2 I2 118.76(2) . 2_566 yes I2 Cu2 I3 111.92(2) . . yes I3 Cu2 Cu2 138.26(3) . 2_566 ? I3 Cu2 I2 112.76(2) . 2_566 yes N2 Cu2 Cu2 113.92(9) . 2_566 ? N2 Cu2 I2 101.57(9) . 2_566 yes N2 Cu2 I2 102.26(9) . . yes N2 Cu2 I3 107.82(9) . . yes Cu1 I1 Cu1 68.06(2) . 2_665 yes Cu2 I2 Cu2 61.24(2) . 2_566 yes Cu1 I3 Cu2 123.63(2) 1_455 . yes C1 N1 Cu1 110.3(2) . . ? C1 N1 C3 108.4(3) . . ? C3 N1 Cu1 111.0(2) . . ? C4 N1 Cu1 108.7(2) . . ? C4 N1 C1 109.2(3) . . ? C4 N1 C3 109.2(3) . . ? C1 N2 Cu2 110.7(2) . . ? C1 N2 C2 108.4(3) . . ? C2 N2 Cu2 108.8(2) . . ? C5 N2 Cu2 110.7(2) . . ? C5 N2 C1 108.9(3) . . ? C5 N2 C2 109.3(3) . . ? C2 N3 C3 109.4(3) . . ? C6 N3 C2 110.1(3) . . ? C6 N3 C3 109.8(3) . . ? C4 N4 C6 107.4(3) . . ? C5 N4 C4 107.9(3) . . ? C5 N4 C6 108.7(3) . . ? C7 N4 C4 111.4(3) . . ? C7 N4 C5 110.1(3) . . ? C7 N4 C6 111.2(3) . . ? N1 C1 N2 111.1(3) . . ? N1 C1 H1A 109.4 . . ? N1 C1 H1AB 109.4 . . ? N2 C1 H1A 109.4 . . ? N2 C1 H1AB 109.4 . . ? H1A C1 H1AB 108.0 . . ? N2 C2 H2A 109.4 . . ? N2 C2 H2AB 109.4 . . ? N3 C2 N2 111.2(3) . . ? N3 C2 H2A 109.4 . . ? N3 C2 H2AB 109.4 . . ? H2A C2 H2AB 108.0 . . ? N1 C3 H3A 109.5 . . ? N1 C3 H3AB 109.5 . . ? N3 C3 N1 110.7(3) . . ? N3 C3 H3A 109.5 . . ? N3 C3 H3AB 109.5 . . ? H3A C3 H3AB 108.1 . . ? N1 C4 N4 110.5(3) . . ? N1 C4 H4A 109.6 . . ? N1 C4 H4AB 109.6 . . ? N4 C4 H4A 109.6 . . ? N4 C4 H4AB 109.6 . . ? H4A C4 H4AB 108.1 . . ? N2 C5 N4 110.2(3) . . ? N2 C5 H5A 109.6 . . ? N2 C5 H5AB 109.6 . . ? N4 C5 H5A 109.6 . . ? N4 C5 H5AB 109.6 . . ? H5A C5 H5AB 108.1 . . ? N3 C6 N4 109.9(3) . . ? N3 C6 H6A 109.7 . . ? N3 C6 H6AB 109.7 . . ? N4 C6 H6A 109.7 . . ? N4 C6 H6AB 109.7 . . ? H6A C6 H6AB 108.2 . . ? N4 C7 H7A 109.5 . . ? N4 C7 H7B 109.5 . . ? N4 C7 H7C 109.5 . . ? H7A C7 H7B 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cu1 2.9303(10) 2_665 yes Cu1 I1 2.6121(6) . yes Cu1 I1 2.6243(6) 2_665 yes Cu1 I3 2.6156(6) 1_655 yes Cu1 N1 2.186(3) . yes Cu2 Cu2 2.6667(10) 2_566 yes Cu2 I2 2.6151(6) . yes Cu2 I2 2.6201(6) 2_566 yes Cu2 I3 2.6172(6) . yes Cu2 N2 2.184(3) . yes N1 C1 1.481(5) . ? N1 C3 1.487(5) . ? N1 C4 1.452(5) . ? N2 C1 1.486(5) . ? N2 C2 1.488(5) . ? N2 C5 1.456(5) . ? N3 C2 1.458(5) . ? N3 C3 1.471(5) . ? N3 C6 1.433(5) . ? N4 C4 1.526(5) . ? N4 C5 1.517(5) . ? N4 C6 1.535(5) . ? N4 C7 1.493(5) . ? C1 H1A 0.9900 . ? C1 H1AB 0.9900 . ? C2 H2A 0.9900 . ? C2 H2AB 0.9900 . ? C3 H3A 0.9900 . ? C3 H3AB 0.9900 . ? C4 H4A 0.9900 . ? C4 H4AB 0.9900 . ? C5 H5A 0.9900 . ? C5 H5AB 0.9900 . ? C6 H6A 0.9900 . ? C6 H6AB 0.9900 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? loop_ _twin_individual_id _twin_individual_mass_fraction_refined _twin_individual_twin_lattice_type _twin_individual_twin_matrix_11 _twin_individual_twin_matrix_12 _twin_individual_twin_matrix_13 _twin_individual_twin_matrix_21 _twin_individual_twin_matrix_22 _twin_individual_twin_matrix_23 _twin_individual_twin_matrix_31 _twin_individual_twin_matrix_32 _twin_individual_twin_matrix_33 1 0.5502 ref 1.000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 1.0000 2 0.4498 nmt -1.000 0.0001 -0.0001 0.5614 1.0005 0.2853 -0.0002 -0.0013 -1.0003