#------------------------------------------------------------------------------ #$Date: 2024-11-21 01:08:29 +0200 (Thu, 21 Nov 2024) $ #$Revision: 296018 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/57/32/1573218.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_1573218 loop_ _publ_author_name 'Chen, Jingwen' 'Zhou, Kang' 'Li, Jingbai' 'Xu, Guozhong' 'Hei, Xiuze' 'Li, Jing' _publ_section_title ; Strongly Photoluminescent and Radioluminescent Copper(I) Iodide Hybrid Materials Made of Coordinated Ionic Chains ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D4SC06242F _journal_year 2024 _chemical_formula_moiety 'C32 H44 Cu4 I6 N8 O2, C2 H3 N' _chemical_formula_sum 'C34 H47 Cu4 I6 N9 O2' _chemical_formula_weight 1629.36 _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2023-12-14 _audit_creation_method ; Olex2 1.3 (compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) ; _audit_update_record ; 2024-07-31 deposited with the CCDC. 2024-11-18 downloaded from the CCDC. ; _cell_angle_alpha 73.930(6) _cell_angle_beta 67.168(5) _cell_angle_gamma 71.862(6) _cell_formula_units_Z 1 _cell_length_a 10.1107(15) _cell_length_b 11.2297(18) _cell_length_c 11.9172(17) _cell_measurement_reflns_used 9990 _cell_measurement_temperature 200.0 _cell_measurement_theta_max 28.162 _cell_measurement_theta_min 2.246 _cell_volume 1166.1(3) _computing_cell_refinement 'SAINT V8.38A (Bruker, 2018)' _computing_data_reduction 'SAINT V8.38A (Bruker, 2018)' _computing_molecular_graphics 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 1.3 (Dolomanov et al., 2009)' _computing_structure_refinement 'SHELXL 2017/1 (Sheldrick, 2015)' _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' _diffrn_ambient_temperature 200.0 _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.996 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0473 _diffrn_reflns_av_unetI/netI 0.0384 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.996 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 25365 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.996 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 28.345 _diffrn_reflns_theta_min 1.884 _diffrn_source_current 1.0 _diffrn_source_power 0.05 _diffrn_source_voltage 50.0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 5.811 _exptl_absorpt_correction_T_max 0.7457 _exptl_absorpt_correction_T_min 0.4897 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0919 before and 0.0577 after correction. The Ratio of minimum to maximum transmission is 0.6567. The \l/2 correction factor is Not present. ; _exptl_crystal_colour yellow _exptl_crystal_colour_primary yellow _exptl_crystal_density_diffrn 2.320 _exptl_crystal_description block _exptl_crystal_F_000 764 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.08 _refine_diff_density_max 1.172 _refine_diff_density_min -1.140 _refine_diff_density_rms 0.160 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 263 _refine_ls_number_reflns 5799 _refine_ls_number_restraints 103 _refine_ls_restrained_S_all 1.186 _refine_ls_R_factor_all 0.0554 _refine_ls_R_factor_gt 0.0436 _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^)+(0.0219P)^2^+6.2750P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0969 _refine_ls_wR_factor_ref 0.1023 _reflns_Friedel_coverage 0.000 _reflns_number_gt 4857 _reflns_number_total 5799 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d4sc06242f2.cif _cod_data_source_block 1683_hxz_0m _cod_database_code 1573218 _shelx_shelxl_version_number 2017/1 _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_max 0.654 _shelx_estimated_absorpt_t_min 0.542 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N5-C18 1.16 with sigma of 0.02 C18-C17 1.46 with sigma of 0.02 N5-C17 2.62 with sigma of 0.02 O1-C14 1.43 with sigma of 0.01 3. Rigid bond restraints O1, N4, C10, C11, C12, C13, C14, C15, C16 with sigma for 1-2 distances of 0.02 and sigma for 1-3 distances of 0.04 N5, C17, C18 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01 4. Uiso/Uaniso restraints and constraints N5 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A O1 \\sim N4 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A 5. Others Fixed Sof: N5(0.5) C17(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18(0.5) 6.a Ternary CH refined with riding coordinates: C14(H14), C16(H16) 6.b Secondary CH2 refined with riding coordinates: C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C15(H15A,H15B) 6.c Aromatic/amide H refined with riding coordinates: C2(H2), C3(H3), C4(H4), C5(H5) 6.d Idealised Me refined as rotating group: C17(H17A,H17B,H17C) ; _shelx_res_file ; TITL 1693_hxz_0m_a.res in P-1 1683_hxz_0m.res created by SHELXL-2017/1 at 11:10:04 on 14-Dec-2023 REM Old TITL 1693_HXZ_0m in P-1 REM SHELXT solution in P-1 REM R1 0.128, Rweak 0.012, Alpha 0.034, Orientation as input REM Formula found by SHELXT: C14 N3 Cu2 I3 CELL 0.71073 10.1107 11.2297 11.9172 73.93 67.168 71.862 ZERR 1 0.0015 0.0018 0.0017 0.006 0.005 0.006 LATT 1 SFAC C H Cu I N O UNIT 34 47 4 6 9 2 SIMU N5 C17 C18 DELU 0.02 0.04 O1 N4 C10 > C16 SIMU 0.01 0.02 2 O1 N4 C10 > C16 DELU N5 C17 C18 DFIX 1.16 N5 C18 DFIX 1.46 C18 C17 DFIX 2.62 N5 C17 DFIX 1.43 0.01 O1 C14 L.S. 40 0 0 PLAN 50 SIZE 0.12 0.1 0.08 TEMP -73.15 CONF BOND $H list 4 MORE -1 fmap 2 53 ACTA REM REM REM WGHT 0.021900 6.275000 FVAR 0.39335 I1 4 -0.131313 0.704857 1.013276 11.00000 0.03091 0.03730 = 0.04755 -0.00377 -0.01002 -0.00952 I2 4 0.084621 0.558145 0.664236 11.00000 0.04257 0.06051 = 0.04070 -0.00799 -0.01912 -0.01526 I3 4 0.547279 0.305378 0.605715 11.00000 0.05483 0.04894 = 0.03051 -0.00294 -0.01329 -0.01423 CU1 3 0.091336 0.541323 0.888502 11.00000 0.03570 0.04914 = 0.03987 -0.00545 -0.01031 -0.01847 CU2 3 0.373639 0.536030 0.603549 11.00000 0.04847 0.05649 = 0.03531 -0.00909 -0.01359 -0.01575 O1 6 0.970686 1.096924 0.360031 11.00000 0.22468 0.20462 = 0.25124 0.00034 -0.08388 -0.08906 N1 5 0.279697 0.597607 0.856085 11.00000 0.02805 0.03708 = 0.02509 -0.00330 -0.00663 -0.01241 N2 5 0.388137 0.593566 0.751285 11.00000 0.03171 0.03879 = 0.02349 -0.00160 -0.00720 -0.01759 N3 5 0.502478 0.622465 0.761837 11.00000 0.02764 0.03772 = 0.02241 -0.00004 -0.00663 -0.01379 N4 5 0.827685 0.864554 0.392072 11.00000 0.04636 0.04355 = 0.04335 -0.00406 0.00247 -0.02440 C1 1 0.322321 0.629917 0.938236 11.00000 0.02775 0.03165 = 0.02822 -0.00389 -0.01128 -0.00787 C2 1 0.250015 0.641188 1.062865 11.00000 0.02733 0.04166 = 0.03054 -0.00920 -0.00594 -0.00551 AFIX 43 H2 2 0.152159 0.630259 1.105226 11.00000 -1.20000 AFIX 0 C3 1 0.327342 0.668630 1.120100 11.00000 0.03608 0.04395 = 0.03151 -0.01428 -0.01065 -0.00456 AFIX 43 H3 2 0.281186 0.678718 1.204221 11.00000 -1.20000 AFIX 0 C4 1 0.474509 0.682692 1.058467 11.00000 0.03867 0.04798 = 0.03885 -0.00882 -0.01852 -0.01088 AFIX 43 H4 2 0.524264 0.699748 1.103411 11.00000 -1.20000 AFIX 0 C5 1 0.547290 0.672605 0.936872 11.00000 0.03440 0.04202 = 0.03422 -0.00644 -0.01505 -0.01259 AFIX 43 H5 2 0.645128 0.683807 0.895270 11.00000 -1.20000 AFIX 0 C6 1 0.467167 0.644399 0.877280 11.00000 0.02878 0.02676 = 0.02590 -0.00370 -0.00755 -0.00883 C7 1 0.642151 0.623416 0.658667 11.00000 0.02538 0.04278 = 0.02820 -0.00062 -0.00355 -0.01042 AFIX 23 H7A 2 0.651043 0.569695 0.601618 11.00000 -1.20000 H7B 2 0.725386 0.586179 0.691363 11.00000 -1.20000 AFIX 0 C8 1 0.651927 0.756547 0.587956 11.00000 0.04127 0.03652 = 0.03271 -0.00290 -0.00168 -0.01685 AFIX 23 H8A 2 0.646146 0.810946 0.643175 11.00000 -1.20000 H8B 2 0.569754 0.795010 0.554084 11.00000 -1.20000 AFIX 0 C9 1 0.798822 0.745499 0.483686 11.00000 0.04393 0.03495 = 0.04580 0.00837 0.00091 -0.00790 AFIX 23 H9A 2 0.878218 0.712493 0.521003 11.00000 -1.20000 H9B 2 0.806729 0.680999 0.437757 11.00000 -1.20000 AFIX 0 C10 1 0.731031 0.899668 0.315179 11.00000 0.08689 0.08294 = 0.08431 0.02418 -0.02184 -0.04078 AFIX 23 H10A 2 0.626637 0.914815 0.369370 11.00000 -1.20000 H10B 2 0.750117 0.827846 0.273816 11.00000 -1.20000 AFIX 0 C11 1 0.756826 1.020234 0.216097 11.00000 0.10442 0.09609 = 0.10659 0.03782 -0.01521 -0.04120 AFIX 23 H11A 2 0.667256 1.090180 0.232540 11.00000 -1.20000 H11B 2 0.780090 1.002346 0.132833 11.00000 -1.20000 AFIX 0 C12 1 0.977358 0.837695 0.301722 11.00000 0.07017 0.06724 = 0.08806 0.01782 0.03339 -0.00333 AFIX 23 H12A 2 0.988491 0.764411 0.265326 11.00000 -1.20000 H12B 2 1.049693 0.812468 0.345931 11.00000 -1.20000 AFIX 0 C13 1 1.013134 0.945895 0.200269 11.00000 0.07896 0.06656 = 0.08863 0.01764 0.02844 -0.02115 AFIX 23 H13A 2 1.031113 0.923402 0.120089 11.00000 -1.20000 H13B 2 1.103631 0.965643 0.196814 11.00000 -1.20000 AFIX 0 C14 1 0.835986 1.090099 0.343174 11.00000 0.13921 0.07242 = 0.11198 0.00406 0.00906 -0.05806 AFIX 13 H14 2 0.757231 1.170462 0.352296 11.00000 -1.20000 AFIX 0 C15 1 0.795494 0.979475 0.445888 11.00000 0.12011 0.07137 = 0.07558 -0.01327 0.00678 -0.04562 AFIX 23 H15A 2 0.852817 0.961482 0.502158 11.00000 -1.20000 H15B 2 0.689376 1.001659 0.494526 11.00000 -1.20000 AFIX 0 C16 1 0.887835 1.058475 0.222802 11.00000 0.09540 0.05932 = 0.09409 0.01573 0.01198 -0.04299 AFIX 13 H16 2 0.911752 1.134097 0.157613 11.00000 -1.20000 AFIX 0 PART -1 N5 5 0.630606 0.970495 0.744204 10.50000 0.36141 0.09149 = 0.27655 -0.08915 -0.06826 -0.05464 C17 1 0.500667 0.994082 0.975320 10.50000 0.22821 0.06534 = 0.24388 -0.01798 -0.10173 -0.02029 AFIX 137 H17A 2 0.406646 0.969464 1.002403 10.50000 -1.50000 H17B 2 0.482062 1.081516 0.987155 10.50000 -1.50000 H17C 2 0.561658 0.936322 1.024170 10.50000 -1.50000 AFIX 0 C18 1 0.577384 0.986571 0.844924 10.50000 0.23846 0.03894 = 0.22081 0.00589 -0.13556 -0.02192 HKLF 4 REM 1693_hxz_0m_a.res in P-1 REM R1 = 0.0436 for 4857 Fo > 4sig(Fo) and 0.0554 for all 5799 data REM 263 parameters refined using 103 restraints END WGHT 0.0219 6.2802 REM Highest difference peak 1.172, deepest hole -1.140, 1-sigma level 0.160 Q1 1 1.1130 1.0184 0.2558 11.00000 0.05 1.17 Q2 1 0.6967 0.9585 0.3911 11.00000 0.05 1.16 Q3 1 0.9270 0.8992 0.4464 11.00000 0.05 1.12 Q4 1 0.7571 1.0803 0.3042 11.00000 0.05 0.93 Q5 1 0.9044 1.1051 0.4772 11.00000 0.05 0.92 Q6 1 0.6498 0.4000 0.5403 11.00000 0.05 0.58 Q7 1 0.7465 0.8832 0.7475 11.00000 0.05 0.57 Q8 1 0.9810 0.8855 0.3827 11.00000 0.05 0.56 Q9 1 0.9766 0.9948 0.3896 11.00000 0.05 0.56 Q10 1 0.9785 0.6738 0.5406 11.00000 0.05 0.56 Q11 1 1.0155 0.9930 0.2545 11.00000 0.05 0.51 Q12 1 0.5556 0.3564 0.6934 11.00000 0.05 0.51 Q13 1 0.8525 0.9501 0.1785 11.00000 0.05 0.50 Q14 1 1.0009 0.9415 0.1865 11.00000 0.05 0.50 Q15 1 0.9021 0.8423 0.2668 11.00000 0.05 0.50 Q16 1 -0.1307 0.5793 1.0451 11.00000 0.05 0.50 Q17 1 0.3830 0.4171 0.6568 11.00000 0.05 0.49 Q18 1 0.0040 0.6370 1.0407 11.00000 0.05 0.48 Q19 1 0.5650 0.3455 0.4682 11.00000 0.05 0.48 Q20 1 0.8126 0.8535 0.2915 11.00000 0.05 0.47 Q21 1 0.8609 0.6430 0.3416 11.00000 0.05 0.46 Q22 1 0.7455 0.8063 0.9000 11.00000 0.05 0.46 Q23 1 0.5604 1.0224 0.8603 11.00000 0.05 0.46 Q24 1 0.0800 0.5611 1.2204 11.00000 0.05 0.46 Q25 1 0.4377 0.5545 1.1169 11.00000 0.05 0.46 Q26 1 0.4744 1.1415 0.8211 11.00000 0.05 0.46 Q27 1 0.7289 1.1854 0.1427 11.00000 0.05 0.46 Q28 1 0.6014 0.5620 0.9847 11.00000 0.05 0.46 Q29 1 0.3849 1.2006 0.9670 11.00000 0.05 0.46 Q30 1 1.1532 0.9846 0.3372 11.00000 0.05 0.45 Q31 1 0.6043 1.0597 0.8408 11.00000 0.05 0.45 Q32 1 0.9997 1.2371 0.3056 11.00000 0.05 0.45 Q33 1 0.0953 0.4985 0.6609 11.00000 0.05 0.44 Q34 1 0.8633 0.9162 0.1212 11.00000 0.05 0.44 Q35 1 0.1055 0.4987 0.9785 11.00000 0.05 0.44 Q36 1 -0.0142 0.6598 0.6384 11.00000 0.05 0.43 Q37 1 0.1078 0.6554 0.5668 11.00000 0.05 0.43 Q38 1 0.2724 0.4583 0.6751 11.00000 0.05 0.43 Q39 1 1.0968 0.9824 0.1433 11.00000 0.05 0.43 Q40 1 0.1593 0.4773 0.5852 11.00000 0.05 0.43 Q41 1 0.1720 0.5392 0.9934 11.00000 0.05 0.43 Q42 1 0.9583 0.9058 0.1167 11.00000 0.05 0.43 Q43 1 -0.0802 0.7745 0.8920 11.00000 0.05 0.42 Q44 1 0.6891 1.0416 0.7077 11.00000 0.05 0.42 Q45 1 -0.1323 0.8257 0.9667 11.00000 0.05 0.42 Q46 1 0.8293 0.7334 0.8255 11.00000 0.05 0.42 Q47 1 1.0183 0.8037 0.1206 11.00000 0.05 0.42 Q48 1 -0.0079 0.4619 0.9402 11.00000 0.05 0.42 Q49 1 0.9004 0.6586 0.5986 11.00000 0.05 0.41 Q50 1 0.1608 0.6472 0.5550 11.00000 0.05 0.41 ; _shelx_res_checksum 56662 _shelx_hkl_file ; -1 0 0 190.18 9.60 1 0 0 184.58 7.50 1 0 0 172.88 9.00 -2 0 0 2568.74 93.79 -2 0 0 2385.26 91.09 2 0 0 2286.47 90.89 -3 0 0 1138.19 43.90 -3 0 0 1087.49 46.00 -3 0 0 1165.28 47.70 3 0 0 1213.88 47.90 3 0 0 1034.10 45.50 3 0 0 1085.49 46.90 -4 0 0 2288.77 97.39 -4 0 0 2479.45 94.59 -4 0 0 2524.25 99.89 -4 0 0 2456.05 99.59 4 0 0 2532.65 99.89 4 0 0 2430.46 97.19 4 0 0 2542.65 98.49 4 0 0 2477.25 101.69 -5 0 0 1757.02 76.39 -5 0 0 1836.42 79.09 -5 0 0 1855.41 79.09 5 0 0 1804.12 81.99 5 0 0 1905.51 77.39 5 0 0 1923.21 79.29 5 0 0 1889.11 75.99 -6 0 0 405.56 25.90 -6 0 0 459.85 27.30 -6 0 0 390.06 23.60 6 0 0 435.36 28.20 6 0 0 447.26 23.60 6 0 0 415.26 26.00 -7 0 0 20.60 7.20 -7 0 0 12.80 5.80 7 0 0 16.60 6.00 7 0 0 16.80 6.70 7 0 0 29.00 6.20 -8 0 0 74.09 13.50 8 0 0 77.79 9.40 8 0 0 86.99 14.30 8 0 0 83.49 15.50 -9 0 0 149.39 17.60 9 0 0 171.98 14.90 9 0 0 138.79 21.40 9 0 0 134.29 17.20 -10 0 0 8.60 6.40 -10 0 0 -1.90 6.40 10 0 0 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8.20 -8 -6 4 -12.50 4.80 7 6 -4 47.10 8.60 7 6 -4 60.49 11.90 7 6 -4 73.49 14.60 7 6 -4 68.29 13.90 -7 -6 4 69.99 14.00 -7 -6 4 93.09 21.50 6 6 -4 7.30 5.70 6 6 -4 3.30 5.70 6 6 -4 4.30 4.20 6 6 -4 2.60 5.50 -6 -6 4 2.00 7.30 5 6 -4 15.20 6.20 5 6 -4 6.70 4.90 5 6 -4 14.10 6.30 -5 -6 4 1.40 2.70 -5 -6 4 5.80 6.60 4 6 -4 15.50 5.50 4 6 -4 2.30 4.20 -4 -6 4 19.00 11.90 -4 -6 4 3.70 6.40 3 6 -4 2633.84 104.29 3 6 -4 2496.35 107.39 -3 -6 4 2359.46 120.99 -3 -6 4 2511.85 107.29 2 6 -4 37.60 11.90 2 6 -4 18.80 6.30 2 6 -4 34.00 6.40 -2 -6 4 32.80 11.80 1 6 -4 2032.10 82.69 1 6 -4 2009.70 89.39 1 6 -4 2143.29 99.29 -1 -6 4 2101.09 103.79 0 6 -4 223.38 20.00 0 6 -4 218.68 11.30 0 6 -4 202.18 17.20 0 -6 4 223.28 24.70 0 -6 4 200.68 12.70 -1 6 -4 534.45 33.80 -1 6 -4 486.75 29.70 -1 6 -4 481.55 26.30 1 -6 4 512.25 38.80 1 -6 4 482.95 26.00 -2 6 -4 1136.19 58.39 -2 6 -4 1072.09 51.19 2 -6 4 1089.39 63.79 2 -6 4 1091.69 51.59 -3 6 -4 827.52 41.30 -3 6 -4 923.21 45.40 3 -6 4 877.11 55.09 3 -6 4 876.51 45.60 -4 6 -4 152.98 16.40 -4 6 -4 193.28 14.70 4 -6 4 194.68 23.20 4 -6 4 172.68 17.60 -5 6 -4 7.70 4.10 5 -6 4 15.10 7.70 5 -6 4 21.60 10.00 -6 6 -4 368.56 28.80 -6 6 -4 362.26 22.80 6 -6 4 372.26 33.80 -7 6 -4 200.38 20.90 -7 6 -4 199.78 16.00 7 -6 4 171.58 22.70 7 -6 4 171.58 21.50 7 -6 4 160.08 10.30 7 -6 4 167.28 9.80 -8 6 -4 229.88 19.10 -8 6 -4 239.98 25.50 8 -6 4 300.27 30.50 8 -6 4 299.17 29.60 -9 6 -4 16.00 10.60 -9 6 -4 15.60 6.30 -9 6 -4 22.00 10.40 9 -6 4 35.00 13.50 9 -6 4 12.20 4.80 -10 6 -4 -5.80 5.00 10 -6 4 -10.40 8.50 10 -6 4 1.70 5.70 10 5 -4 132.29 20.60 10 5 -4 109.19 12.10 9 5 -4 65.09 13.20 9 5 -4 121.89 37.30 -9 -5 4 93.09 22.10 8 5 -4 49.30 7.00 8 5 -4 46.40 11.20 8 5 -4 47.90 11.30 8 5 -4 56.39 13.30 -8 -5 4 37.60 11.40 7 5 -4 5.00 4.40 7 5 -4 0.70 4.40 7 5 -4 -0.50 4.60 7 5 -4 0.40 2.50 -7 -5 4 -7.70 5.40 -7 -5 4 4.20 5.90 6 5 -4 721.23 36.70 6 5 -4 765.42 42.70 6 5 -4 786.92 44.60 -6 -5 4 810.52 55.49 5 5 -4 28.50 6.60 5 5 -4 38.20 10.30 5 5 -4 29.10 7.40 -5 -5 4 35.30 18.00 4 5 -4 0.00 7.00 4 5 -4 10.60 5.10 4 5 -4 0.70 3.60 -4 -5 4 3.20 4.30 -4 -5 4 3.50 6.60 3 5 -4 267.07 19.40 3 5 -4 279.17 19.60 3 5 -4 251.37 24.80 -3 -5 4 224.18 25.10 -3 -5 4 249.68 19.00 2 5 -4 131.29 13.00 2 5 -4 165.88 14.80 -2 -5 4 151.68 19.20 1 5 -4 331.47 27.40 1 5 -4 360.56 22.70 1 5 -4 389.46 25.00 -1 -5 4 349.37 30.00 0 5 -4 283.07 23.50 0 5 -4 256.97 14.30 0 5 -4 257.37 18.40 0 5 -4 325.27 22.10 0 5 -4 249.08 13.10 0 -5 4 263.17 25.30 0 -5 4 232.08 13.60 -1 5 -4 9.20 1.00 -1 5 -4 7.90 3.10 -1 5 -4 7.60 1.00 -1 5 -4 12.70 5.30 1 -5 4 8.50 3.20 1 -5 4 12.30 7.30 -2 5 -4 1505.35 65.19 -2 5 -4 1505.35 77.79 2 -5 4 1491.45 65.59 2 -5 4 1505.15 76.49 -3 5 -4 301.27 20.30 -3 5 -4 288.37 17.90 -3 5 -4 296.27 23.70 3 -5 4 297.87 20.90 3 -5 4 305.17 26.60 -4 5 -4 1217.08 59.89 -4 5 -4 1355.76 55.69 -4 5 -4 1202.28 63.29 4 -5 4 1219.18 61.29 4 -5 4 1328.07 68.69 -5 5 -4 60.09 12.50 -5 5 -4 63.89 12.30 -5 5 -4 60.89 8.80 5 -5 4 59.09 14.50 5 -5 4 75.79 13.70 -6 5 -4 10.50 4.40 -6 5 -4 6.40 5.80 6 -5 4 3.80 5.20 6 -5 4 7.60 2.60 6 -5 4 21.60 8.30 -7 5 -4 540.95 37.20 -7 5 -4 602.44 30.80 7 -5 4 542.25 40.20 7 -5 4 523.85 27.20 -8 5 -4 325.17 21.90 -8 5 -4 349.87 29.00 8 -5 4 317.47 30.60 8 -5 4 353.66 30.90 8 -5 4 317.67 20.40 -9 5 -4 52.29 20.60 -9 5 -4 72.69 11.40 -9 5 -4 67.79 22.80 9 -5 4 64.49 10.40 9 -5 4 38.90 14.60 9 -5 4 75.19 15.30 -10 5 -4 1.70 10.80 -10 5 -4 0.40 8.00 -10 5 -4 13.70 6.50 10 -5 4 -3.30 4.90 10 -5 4 22.90 12.10 10 -5 4 -1.00 7.60 10 4 -4 199.18 21.40 10 4 -4 225.98 23.10 10 4 -4 222.08 19.10 10 4 -4 253.87 34.80 -10 -4 4 212.98 30.50 9 4 -4 133.19 17.50 9 4 -4 192.68 30.60 9 4 -4 161.98 18.70 9 4 -4 136.09 14.00 -9 -4 4 158.08 24.10 8 4 -4 13.30 5.00 8 4 -4 10.70 5.10 8 4 -4 8.00 4.80 -8 -4 4 19.50 9.40 7 4 -4 23.40 8.00 7 4 -4 35.80 9.30 7 4 -4 20.10 5.30 6 4 -4 1895.01 87.29 6 4 -4 1854.61 85.39 6 4 -4 1873.31 77.29 -6 -4 4 1978.90 101.29 -6 -4 4 2010.80 88.59 5 4 -4 381.36 34.00 5 4 -4 420.66 22.60 5 4 -4 399.46 27.30 5 4 -4 415.16 19.00 5 4 -4 435.46 26.90 -5 -4 4 415.46 35.40 -5 -4 4 394.06 27.00 4 4 -4 1973.80 75.79 4 4 -4 2009.70 86.89 4 4 -4 2017.30 99.69 4 4 -4 1992.30 87.99 4 4 -4 2192.88 84.89 -4 -4 4 1866.11 98.29 -4 -4 4 1995.90 87.59 3 4 -4 168.78 13.80 3 4 -4 156.88 18.90 3 4 -4 145.69 13.10 -3 -4 4 174.08 14.60 -3 -4 4 176.18 20.90 2 4 -4 134.89 12.20 2 4 -4 119.09 11.40 2 4 -4 144.79 16.80 -2 -4 4 113.59 11.30 -2 -4 4 151.58 18.20 1 4 -4 790.52 38.70 1 4 -4 739.33 36.40 1 4 -4 705.03 29.10 1 4 -4 733.13 42.90 -1 -4 4 701.53 44.60 0 4 -4 122.39 11.00 0 4 -4 111.89 12.20 0 4 -4 142.49 15.10 0 4 -4 128.29 8.20 0 -4 4 151.28 17.00 0 -4 4 126.59 8.20 -1 4 -4 219.08 18.80 -1 4 -4 225.08 18.00 -1 4 -4 218.38 13.70 -1 4 -4 240.18 10.30 1 -4 4 220.88 16.90 1 -4 4 190.08 19.50 -2 4 -4 54.49 6.70 -2 4 -4 74.09 12.30 2 -4 4 54.29 8.00 2 -4 4 67.59 12.70 -3 4 -4 26.80 6.30 -3 4 -4 33.70 8.40 -3 4 -4 25.30 4.80 3 -4 4 27.90 6.60 3 -4 4 38.90 10.00 -4 4 -4 235.38 18.10 -4 4 -4 281.07 15.70 -4 4 -4 219.78 19.80 4 -4 4 257.17 22.40 4 -4 4 262.67 19.90 -5 4 -4 267.17 16.40 -5 4 -4 290.97 21.30 -5 4 -4 284.87 22.80 5 -4 4 273.77 22.00 5 -4 4 275.17 23.70 5 -4 4 259.57 13.60 -6 4 -4 144.09 11.30 -6 4 -4 103.19 15.70 -6 4 -4 114.69 17.40 6 -4 4 111.89 12.70 6 -4 4 166.38 17.30 6 -4 4 120.79 18.50 -7 4 -4 597.64 37.90 -7 4 -4 580.24 30.50 -7 4 -4 612.04 38.30 7 -4 4 569.14 30.10 7 -4 4 570.84 39.20 7 -4 4 684.63 41.10 -8 4 -4 29.70 6.70 -8 4 -4 26.00 9.10 8 -4 4 4.60 6.70 8 -4 4 32.10 7.30 8 -4 4 16.80 8.70 -9 4 -4 228.78 23.80 -9 4 -4 238.38 24.10 -9 4 -4 230.08 17.60 9 -4 4 259.97 19.60 9 -4 4 237.68 23.90 9 -4 4 245.38 26.80 -10 4 -4 7.00 6.50 -10 4 -4 -4.80 7.10 10 -4 4 -0.80 6.20 10 -4 4 9.70 7.50 10 -4 4 11.40 7.20 11 -4 4 -1.00 7.10 11 -4 4 10.90 7.70 10 3 -4 169.88 25.40 10 3 -4 118.89 18.60 10 3 -4 141.49 16.90 10 3 -4 163.68 19.20 -10 -3 4 106.89 22.10 9 3 -4 10.80 6.30 9 3 -4 14.60 7.00 9 3 -4 12.70 6.20 -9 -3 4 12.20 9.20 8 3 -4 204.38 19.20 8 3 -4 212.18 17.10 8 3 -4 221.38 20.60 -8 -3 4 190.28 21.50 7 3 -4 41.10 8.00 7 3 -4 36.70 10.00 7 3 -4 33.60 9.00 6 3 -4 313.37 23.20 6 3 -4 294.07 22.70 6 3 -4 282.57 17.80 -6 -3 4 262.67 39.80 5 3 -4 476.05 28.80 5 3 -4 490.15 23.60 5 3 -4 498.75 30.20 5 3 -4 517.85 30.10 5 3 -4 549.54 40.50 -5 -3 4 496.35 38.30 -5 -3 4 473.45 30.00 4 3 -4 3049.99 125.69 4 3 -4 3121.29 119.09 4 3 -4 3210.78 122.09 4 3 -4 3090.79 127.39 4 3 -4 2991.60 147.69 -4 -3 4 2997.80 126.69 -4 -3 4 3100.99 139.39 3 3 -4 88.49 5.80 3 3 -4 101.79 10.60 3 3 -4 72.99 15.60 3 3 -4 91.39 8.90 3 3 -4 102.09 10.20 -3 -3 4 114.39 18.10 -3 -3 4 93.59 10.00 2 3 -4 81.89 4.80 2 3 -4 104.89 16.50 2 3 -4 94.39 9.30 2 3 -4 86.39 9.10 2 3 -4 96.29 5.10 -2 -3 4 111.29 18.10 -2 -3 4 69.39 8.10 1 3 -4 4953.00 194.28 1 3 -4 4761.62 203.08 1 3 -4 5134.69 196.18 -1 -3 4 4970.80 205.18 -1 -3 4 5183.68 194.58 0 3 -4 1696.73 81.69 0 3 -4 1895.01 71.59 0 3 -4 1868.31 78.59 0 3 -4 1863.91 75.89 0 -3 4 1774.02 84.09 -1 3 -4 4938.01 187.38 -1 3 -4 4709.13 188.98 1 -3 4 4672.53 180.78 1 -3 4 4541.65 190.98 -2 3 -4 302.57 17.00 -2 3 -4 318.77 21.10 -2 3 -4 275.87 12.00 -2 3 -4 278.87 20.00 2 -3 4 293.77 17.30 2 -3 4 296.17 22.40 -3 3 -4 16.00 4.70 -3 3 -4 30.80 7.80 3 -3 4 22.10 5.50 3 -3 4 22.70 6.80 -4 3 -4 1249.97 57.49 -4 3 -4 1331.57 61.29 4 -3 4 1320.07 61.59 4 -3 4 1239.48 50.49 4 -3 4 1251.87 58.99 -5 3 -4 764.22 41.90 -5 3 -4 793.02 34.30 -5 3 -4 740.63 39.40 5 -3 4 800.32 42.20 5 -3 4 735.43 33.20 5 -3 4 744.03 41.20 -6 3 -4 12.00 3.60 -6 3 -4 17.80 6.30 -6 3 -4 9.60 4.90 6 -3 4 9.90 5.50 6 -3 4 13.60 4.00 6 -3 4 3.70 5.30 -7 3 -4 182.88 18.20 -7 3 -4 172.98 17.80 -7 3 -4 191.08 13.30 7 -3 4 196.28 18.30 7 -3 4 181.88 14.20 7 -3 4 196.28 19.90 -8 3 -4 115.29 17.40 -8 3 -4 78.99 9.10 -8 3 -4 111.79 17.10 -8 3 -4 126.19 18.40 8 -3 4 96.29 11.20 -9 3 -4 29.10 6.40 -9 3 -4 27.70 10.10 -9 3 -4 29.40 10.10 -9 3 -4 29.50 9.60 9 -3 4 31.50 8.20 -10 3 -4 0.20 3.20 -10 3 -4 -7.30 4.80 -10 3 -4 -0.30 5.50 10 -3 4 -8.40 7.10 10 -3 4 4.50 6.00 -11 3 -4 8.90 8.20 -11 3 -4 11.20 7.60 11 -3 4 7.60 10.00 11 -3 4 15.50 7.10 11 -3 4 10.00 10.30 11 -3 4 -4.20 6.60 10 2 -4 6.90 7.70 10 2 -4 1.40 5.10 10 2 -4 3.00 7.10 -10 -2 4 11.80 11.80 9 2 -4 75.69 14.10 9 2 -4 50.89 11.10 -9 -2 4 73.49 17.20 8 2 -4 39.80 9.10 8 2 -4 39.50 9.00 8 2 -4 29.80 8.50 -8 -2 4 35.40 11.10 7 2 -4 126.69 15.20 7 2 -4 162.78 15.60 7 2 -4 133.69 13.70 6 2 -4 24.60 9.90 6 2 -4 27.50 6.50 6 2 -4 20.60 6.40 -6 -2 4 17.70 6.80 5 2 -4 341.37 22.50 5 2 -4 320.57 23.40 5 2 -4 388.66 21.30 5 2 -4 427.76 33.80 -5 -2 4 393.26 25.20 4 2 -4 340.27 29.20 4 2 -4 337.67 20.40 4 2 -4 368.06 17.40 4 2 -4 319.47 20.70 4 2 -4 332.07 21.90 -4 -2 4 347.67 29.30 -4 -2 4 321.97 21.60 3 2 -4 688.23 34.00 3 2 -4 682.73 35.00 3 2 -4 717.33 31.70 3 2 -4 755.72 44.50 3 2 -4 699.13 30.70 -3 -2 4 622.84 41.80 -3 -2 4 656.33 34.20 2 2 -4 147.09 11.20 2 2 -4 140.39 10.70 2 2 -4 168.28 17.10 2 2 -4 124.29 11.20 -2 -2 4 151.98 11.60 -2 -2 4 159.28 17.10 1 2 -4 211.78 14.00 1 2 -4 194.78 18.20 1 2 -4 187.08 12.90 -1 -2 4 228.68 13.80 -1 -2 4 211.18 19.00 0 2 -4 2610.74 111.89 0 2 -4 2713.73 106.99 0 2 -4 2700.03 104.49 0 2 -4 2623.74 101.49 0 -2 4 2504.65 111.99 -1 2 -4 7628.94 283.97 -1 2 -4 7207.58 285.67 1 -2 4 7277.87 287.47 -2 2 -4 12.30 3.50 -2 2 -4 15.70 2.30 -2 2 -4 19.30 5.50 2 -2 4 15.50 4.20 2 -2 4 12.10 4.90 -3 2 -4 832.52 33.30 -3 2 -4 835.22 38.10 -3 2 -4 882.61 41.80 3 -2 4 813.92 33.70 3 -2 4 771.32 38.40 3 -2 4 797.02 40.60 -4 2 -4 4408.86 171.08 -4 2 -4 4380.46 174.08 4 -2 4 4304.87 172.18 4 -2 4 4236.08 165.38 4 -2 4 4387.06 172.68 -5 2 -4 1107.59 52.49 -5 2 -4 1139.99 46.30 -5 2 -4 1145.79 54.79 5 -2 4 1090.19 48.50 5 -2 4 1129.49 54.59 5 -2 4 1148.89 52.39 -6 2 -4 2062.09 79.89 -6 2 -4 1959.20 87.29 -6 2 -4 1892.31 88.19 6 -2 4 2119.39 86.39 6 -2 4 1983.00 89.99 6 -2 4 1982.40 82.59 -7 2 -4 70.69 12.30 -7 2 -4 92.59 14.00 -7 2 -4 74.59 12.20 -7 2 -4 71.69 7.00 7 -2 4 70.39 13.50 7 -2 4 61.99 9.80 -8 2 -4 11.10 6.50 -8 2 -4 16.80 7.90 -8 2 -4 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-1 -14 28.10 8.30 9 1 14 37.40 16.90 1 -2 -14 74.19 13.90 1 -2 -14 43.10 7.10 -1 2 14 36.40 13.30 0 -2 -14 55.39 11.90 0 -2 -14 37.10 5.90 0 -2 -14 8.50 8.90 0 2 14 30.70 12.90 -1 -2 -14 199.98 12.90 -1 -2 -14 182.18 18.70 -1 -2 -14 176.78 26.90 -1 -2 -14 202.58 22.20 1 2 14 184.58 28.70 -2 -2 -14 35.50 11.60 -2 -2 -14 32.80 4.80 -2 -2 -14 49.70 10.20 -2 -2 -14 32.30 9.60 2 2 14 33.30 13.80 -3 -2 -14 12.50 7.10 -3 -2 -14 4.20 5.20 -3 -2 -14 12.00 3.60 -3 -2 -14 20.90 8.70 3 2 14 11.10 9.90 -4 -2 -14 57.79 7.10 -4 -2 -14 79.69 15.60 -4 -2 -14 59.59 10.10 -4 -2 -14 69.19 13.30 4 2 14 79.69 19.60 -5 -2 -14 121.69 12.20 -5 -2 -14 121.69 20.10 -5 -2 -14 126.99 9.40 -5 -2 -14 115.49 17.10 5 2 14 112.99 24.10 -6 -2 -14 36.60 5.60 -6 -2 -14 51.29 10.90 -6 -2 -14 43.10 6.10 -6 -2 -14 41.60 6.60 -6 -2 -14 58.69 14.00 6 2 14 38.30 14.60 -7 -2 -14 145.89 22.30 -7 -2 -14 163.38 18.40 -7 -2 -14 165.68 12.90 -7 -2 -14 203.68 14.70 -7 -2 -14 181.28 28.50 7 2 14 196.98 30.70 -8 -2 -14 21.10 5.80 -8 -2 -14 15.20 9.80 -8 -2 -14 28.80 6.50 -8 -2 -14 10.10 7.50 -8 -2 -14 19.80 8.60 8 2 14 47.80 14.90 -9 -2 -14 8.50 6.80 -9 -2 -14 11.50 5.80 -9 -2 -14 -0.90 7.20 9 2 14 13.10 9.40 9 2 14 -4.30 9.30 1 -3 -14 5.80 7.20 -1 3 14 12.10 11.30 0 -3 -14 5.40 6.60 0 3 14 14.80 10.50 -1 -3 -14 223.68 21.20 -1 -3 -14 187.38 20.70 1 3 14 255.07 28.90 -2 -3 -14 3.50 6.80 -2 -3 -14 2.30 6.20 -2 -3 -14 6.10 5.80 2 3 14 8.20 7.60 -3 -3 -14 135.49 14.90 -3 -3 -14 125.79 18.50 -3 -3 -14 130.99 20.80 3 3 14 145.49 25.30 -4 -3 -14 198.08 20.80 -4 -3 -14 208.38 17.60 -4 -3 -14 234.68 24.20 4 3 14 247.48 28.50 -5 -3 -14 -6.10 6.10 -5 -3 -14 8.70 4.90 -5 -3 -14 1.70 6.80 5 3 14 -11.70 7.10 -6 -3 -14 405.76 22.30 -6 -3 -14 487.05 36.50 -6 -3 -14 396.86 17.30 -6 -3 -14 369.86 17.10 -6 -3 -14 439.16 30.80 6 3 14 498.65 41.80 -7 -3 -14 122.59 17.60 -7 -3 -14 105.39 18.60 -7 -3 -14 93.09 8.50 -7 -3 -14 101.59 9.60 -7 -3 -14 153.48 34.90 7 3 14 142.49 25.10 -8 -3 -14 6.40 6.30 -8 -3 -14 -0.90 3.10 -8 -3 -14 1.50 3.30 -8 -3 -14 29.90 10.90 -8 -3 -14 -7.20 5.00 8 3 14 3.90 7.60 8 3 14 6.70 7.00 -9 -3 -14 2.00 3.70 -9 -3 -14 10.20 7.50 -9 -3 -14 12.10 7.20 9 3 14 -2.00 8.40 9 3 14 -8.80 7.70 -10 -3 -14 98.39 15.20 -10 -3 -14 93.99 12.70 10 3 14 114.99 25.10 10 3 14 105.89 18.40 1 -4 -14 7.00 9.10 -1 4 14 3.70 7.20 0 -4 -14 50.79 12.80 0 -4 -14 56.69 12.50 0 4 14 20.10 11.60 -1 -4 -14 2.30 4.30 1 4 14 13.00 8.70 -2 -4 -14 -2.00 4.40 2 4 14 9.10 8.30 -3 -4 -14 25.90 8.30 -3 -4 -14 14.60 7.20 -3 -4 -14 24.20 11.10 3 4 14 26.40 12.30 -4 -4 -14 146.99 22.50 -4 -4 -14 118.59 18.20 4 4 14 178.68 28.80 -5 -4 -14 11.00 5.20 -5 -4 -14 4.40 8.70 -5 -4 -14 6.90 6.80 5 4 14 22.10 11.80 -6 -4 -14 425.06 34.60 -6 -4 -14 375.56 29.60 -6 -4 -14 366.36 22.20 6 4 14 411.96 38.60 -7 -4 -14 5.30 11.30 -7 -4 -14 21.70 8.40 7 4 14 14.60 9.40 -8 -4 -14 39.00 11.10 -8 -4 -14 40.90 6.40 -8 -4 -14 46.90 11.30 -8 -4 -14 45.20 7.70 -8 -4 -14 30.70 11.40 8 4 14 40.60 13.90 8 4 14 66.49 14.70 -9 -4 -14 21.20 10.00 -9 -4 -14 8.50 4.00 -9 -4 -14 26.50 9.00 -9 -4 -14 8.60 8.10 9 4 14 12.70 10.60 9 4 14 11.00 9.90 -10 -4 -14 32.70 6.80 10 4 14 47.10 16.20 10 4 14 42.40 11.80 0 -5 -14 159.38 18.40 0 5 14 152.58 23.90 0 5 14 153.48 27.60 -1 -5 -14 74.49 13.90 -1 -5 -14 93.29 15.80 1 5 14 61.19 15.60 1 5 14 97.89 20.60 -2 -5 -14 8.60 6.40 -2 -5 -14 3.20 5.50 2 5 14 8.40 7.00 2 5 14 -3.50 8.20 -3 -5 -14 108.09 28.90 -3 -5 -14 116.89 15.00 3 5 14 90.09 20.90 -4 -5 -14 43.60 11.70 -4 -5 -14 36.50 9.00 -4 -5 -14 63.19 15.50 4 5 14 61.39 17.30 4 5 14 42.40 10.00 -5 -5 -14 12.50 9.10 -5 -5 -14 22.80 9.30 -5 -5 -14 10.10 5.40 5 5 14 10.40 5.80 5 5 14 19.70 10.60 -6 -5 -14 30.20 6.80 -6 -5 -14 37.50 10.60 -6 -5 -14 60.69 15.70 6 5 14 63.49 17.50 -7 -5 -14 4.20 11.90 -7 -5 -14 -2.30 5.40 7 5 14 -9.70 5.80 7 5 14 -1.90 6.10 -8 -5 -14 2.80 7.20 -8 -5 -14 -6.90 7.10 -8 -5 -14 2.00 9.40 8 5 14 11.80 9.20 8 5 14 6.70 9.40 -9 -5 -14 19.30 9.40 -9 -5 -14 12.50 3.40 -9 -5 -14 11.00 4.40 9 5 14 16.70 11.80 9 5 14 23.90 10.50 -10 -5 -14 12.20 7.10 10 5 14 19.00 11.70 10 5 14 0.80 8.90 0 -6 -14 33.30 11.30 0 6 14 68.19 19.20 0 6 14 60.49 16.20 -1 -6 -14 7.10 9.70 1 6 14 15.80 12.40 1 6 14 32.40 12.00 -2 -6 -14 2.80 5.70 -2 -6 -14 0.00 6.50 2 6 14 12.20 9.40 2 6 14 1.90 8.10 -3 -6 -14 335.57 27.00 -3 -6 -14 363.96 30.00 3 6 14 339.97 29.00 3 6 14 348.27 36.10 -4 -6 -14 57.29 11.40 4 6 14 23.80 13.90 -5 -6 -14 188.88 29.90 -5 -6 -14 174.38 21.30 5 6 14 172.38 29.30 5 6 14 167.48 18.10 -6 -6 -14 4.80 9.40 -6 -6 -14 7.30 7.20 6 6 14 8.80 4.90 6 6 14 5.50 8.80 -7 -6 -14 3.80 6.90 -7 -6 -14 12.30 7.50 7 6 14 11.00 7.70 7 6 14 13.90 5.20 7 6 14 -12.70 6.60 -8 -6 -14 166.28 25.80 8 6 14 199.58 41.70 8 6 14 161.68 28.80 -9 -6 -14 7.00 7.30 -9 -6 -14 7.30 7.70 -9 -6 -14 -6.20 9.60 9 6 14 -9.80 7.60 9 6 14 19.50 9.70 -10 -6 -14 12.20 8.90 -10 -6 -14 32.00 6.30 10 6 14 40.80 16.30 10 6 14 19.20 11.80 -1 -7 -14 -10.60 5.60 1 7 14 -3.20 7.80 1 7 14 -9.30 9.20 -2 -7 -14 -4.90 5.20 -2 -7 -14 4.90 7.00 2 7 14 4.60 8.80 2 7 14 5.10 8.70 -3 -7 -14 95.29 16.90 -3 -7 -14 100.09 16.00 3 7 14 87.89 20.90 3 7 14 102.79 18.80 -4 -7 -14 67.69 12.90 -4 -7 -14 46.20 13.40 4 7 14 71.49 19.50 -5 -7 -14 98.09 17.30 -5 -7 -14 127.59 14.60 -5 -7 -14 86.29 19.20 5 7 14 95.49 22.10 5 7 14 87.59 14.00 -6 -7 -14 3.40 6.70 -6 -7 -14 -16.10 5.50 6 7 14 -2.10 6.60 6 7 14 13.50 6.20 -7 -7 -14 14.50 7.60 -7 -7 -14 3.80 7.80 7 7 14 11.50 5.30 7 7 14 8.60 10.30 7 7 14 8.80 8.80 -8 -7 -14 231.78 29.40 -8 -7 -14 285.87 27.30 -8 -7 -14 282.97 30.20 8 7 14 282.27 33.80 8 7 14 318.37 29.30 8 7 14 285.07 18.20 -9 -7 -14 5.90 10.10 -9 -7 -14 30.40 10.50 9 7 14 14.50 10.80 9 7 14 47.90 12.30 10 7 14 167.78 31.70 10 7 14 190.48 37.90 -2 -8 -14 24.90 9.00 2 8 14 11.10 11.50 2 8 14 14.50 14.70 -3 -8 -14 10.60 7.30 -3 -8 -14 -18.20 12.40 3 8 14 -12.40 7.60 3 8 14 -0.70 6.40 -4 -8 -14 54.99 11.60 -4 -8 -14 68.79 16.20 4 8 14 88.39 20.90 4 8 14 80.69 16.70 -5 -8 -14 7.60 5.90 -5 -8 -14 6.50 7.60 5 8 14 11.60 11.00 -6 -8 -14 54.89 15.00 -6 -8 -14 28.60 9.20 6 8 14 29.70 8.60 6 8 14 21.70 13.00 -7 -8 -14 28.50 10.90 -7 -8 -14 4.10 9.20 7 8 14 26.10 13.80 7 8 14 14.30 10.70 7 8 14 9.00 6.00 -8 -8 -14 61.09 14.60 8 8 14 79.69 17.20 8 8 14 78.19 19.60 8 8 14 73.09 10.60 9 8 14 13.80 5.10 9 8 14 30.60 12.50 9 8 14 7.20 11.70 -3 -9 -14 21.60 9.70 3 9 14 19.00 9.60 -4 -9 -14 13.60 7.00 4 9 14 15.60 10.20 4 9 14 21.40 14.10 5 9 14 76.19 14.80 5 9 14 48.40 18.30 6 9 14 23.20 13.30 7 9 14 117.89 15.10 7 9 14 89.09 22.10 8 9 14 -3.00 5.40 9 9 14 16.60 6.60 4 10 14 0.50 9.90 5 10 14 42.40 18.00 5 10 14 39.40 11.30 6 10 14 31.10 11.00 6 10 14 10.70 11.90 7 10 14 111.79 21.00 7 10 14 167.48 48.70 8 10 14 -10.20 5.40 8 10 14 2.80 7.80 -2 0 -15 45.30 11.10 -2 0 -15 65.59 13.70 -2 0 -15 40.20 8.10 2 0 15 39.00 12.90 -3 0 -15 -5.40 4.40 -3 0 -15 -2.80 7.00 -3 0 -15 -3.40 4.80 -3 0 -15 0.50 5.60 3 0 15 4.40 8.10 -4 0 -15 54.99 12.50 -4 0 -15 47.30 11.30 -4 0 -15 46.30 9.40 -4 0 -15 55.39 9.10 4 0 15 60.79 17.70 -5 0 -15 5.90 6.60 -5 0 -15 2.70 6.40 -5 0 -15 -0.30 4.30 -5 0 -15 2.00 3.70 5 0 15 0.30 8.50 -6 0 -15 169.88 16.30 -6 0 -15 133.59 20.30 -6 0 -15 141.89 16.60 6 0 15 140.89 33.30 -2 -1 -15 54.39 11.50 -2 -1 -15 49.30 12.90 -2 -1 -15 72.79 8.70 -2 -1 -15 48.90 12.50 2 1 15 81.89 19.80 -3 -1 -15 -10.00 4.80 -3 -1 -15 12.20 6.10 -3 -1 -15 4.10 3.50 -3 -1 -15 11.50 7.00 3 1 15 -2.80 7.80 -4 -1 -15 9.20 6.20 -4 -1 -15 10.90 5.20 -4 -1 -15 -1.70 7.70 -4 -1 -15 -0.50 3.40 4 1 15 8.60 8.00 -5 -1 -15 63.49 14.20 -5 -1 -15 42.50 7.80 -5 -1 -15 53.19 7.70 -5 -1 -15 58.39 11.20 5 1 15 35.30 13.70 -6 -1 -15 24.60 6.30 -6 -1 -15 33.60 8.50 -6 -1 -15 18.40 4.60 -6 -1 -15 30.40 11.50 6 1 15 5.20 12.10 -7 -1 -15 56.29 14.30 -7 -1 -15 22.10 6.10 -7 -1 -15 23.80 9.20 7 1 15 20.50 15.70 -1 -2 -15 20.50 4.20 -1 -2 -15 28.50 11.00 -1 -2 -15 28.00 8.30 1 2 15 32.30 14.40 -2 -2 -15 -13.30 5.90 -2 -2 -15 1.60 6.10 -2 -2 -15 6.30 3.80 -2 -2 -15 -10.30 5.70 2 2 15 13.40 8.80 -3 -2 -15 31.00 10.40 -3 -2 -15 20.10 7.70 3 2 15 29.30 13.20 -4 -2 -15 3.00 3.10 -4 -2 -15 6.40 6.80 -4 -2 -15 -7.70 3.70 -4 -2 -15 -10.20 5.70 4 2 15 13.00 9.00 -5 -2 -15 19.80 5.90 -5 -2 -15 26.90 6.70 -5 -2 -15 19.00 7.40 -5 -2 -15 2.40 10.00 5 2 15 12.70 9.60 -6 -2 -15 25.40 7.00 -6 -2 -15 8.30 3.40 -6 -2 -15 6.80 3.20 -6 -2 -15 7.50 2.80 -6 -2 -15 -2.80 7.60 6 2 15 12.70 9.60 -7 -2 -15 67.09 8.00 -7 -2 -15 49.70 10.90 -7 -2 -15 42.70 6.50 -7 -2 -15 65.69 15.40 7 2 15 40.90 14.70 -8 -2 -15 19.30 5.70 -8 -2 -15 26.10 8.70 -8 -2 -15 18.20 5.90 1 3 15 11.00 10.30 -2 -3 -15 100.99 13.10 -2 -3 -15 101.99 17.30 -2 -3 -15 80.19 18.10 2 3 15 116.59 24.80 -3 -3 -15 27.80 9.50 -3 -3 -15 11.20 6.10 -3 -3 -15 28.90 10.90 3 3 15 20.70 11.10 -4 -3 -15 114.69 23.70 -4 -3 -15 115.69 13.70 -4 -3 -15 111.39 20.90 4 3 15 164.58 28.70 -5 -3 -15 0.30 4.10 -5 -3 -15 -9.60 5.50 5 3 15 23.30 11.30 -6 -3 -15 6.50 6.50 -6 -3 -15 0.90 3.20 -6 -3 -15 0.70 8.10 6 3 15 -0.30 7.50 -7 -3 -15 -0.70 2.50 -7 -3 -15 1.80 1.40 -7 -3 -15 7.40 6.80 -7 -3 -15 6.80 8.70 7 3 15 1.10 8.80 -8 -3 -15 54.69 10.70 -8 -3 -15 72.99 7.60 -8 -3 -15 80.69 7.80 8 3 15 101.49 23.20 -1 -4 -15 -2.40 5.10 1 4 15 2.20 8.00 -2 -4 -15 12.00 7.70 -2 -4 -15 28.80 9.10 -2 -4 -15 39.60 11.90 2 4 15 42.60 16.30 -3 -4 -15 13.10 8.30 -3 -4 -15 16.00 8.90 -3 -4 -15 6.60 6.30 3 4 15 26.40 11.90 -4 -4 -15 254.07 25.10 -4 -4 -15 251.17 27.50 -4 -4 -15 230.78 20.80 4 4 15 268.17 31.90 -5 -4 -15 32.80 10.50 -5 -4 -15 12.60 5.90 5 4 15 25.90 13.20 -6 -4 -15 50.89 14.00 -6 -4 -15 36.80 12.20 -6 -4 -15 43.60 8.00 6 4 15 29.50 11.90 -7 -4 -15 114.79 20.70 -7 -4 -15 105.69 19.20 7 4 15 120.69 24.60 8 4 15 34.80 13.60 -2 -5 -15 -4.90 4.60 2 5 15 3.60 10.40 -3 -5 -15 38.70 9.90 -3 -5 -15 17.10 8.30 -3 -5 -15 31.80 12.90 3 5 15 34.70 13.60 -4 -5 -15 43.90 12.00 -4 -5 -15 -4.60 9.10 -4 -5 -15 20.40 8.00 4 5 15 33.70 13.00 -5 -5 -15 0.10 4.80 -5 -5 -15 12.80 9.30 -5 -5 -15 -10.40 7.10 5 5 15 11.70 10.70 -6 -5 -15 42.50 13.40 -6 -5 -15 44.10 8.20 -6 -5 -15 53.29 13.10 6 5 15 52.09 16.70 -7 -5 -15 95.59 16.30 -7 -5 -15 99.99 19.60 7 5 15 104.49 23.30 -8 -5 -15 -8.70 7.20 8 5 15 -1.20 7.10 -9 -5 -15 99.79 17.10 9 5 15 93.59 18.70 9 5 15 111.39 29.30 -2 -6 -15 29.10 15.40 2 6 15 30.90 14.40 -3 -6 -15 86.39 14.40 3 6 15 62.19 13.40 3 6 15 97.39 22.10 -4 -6 -15 79.59 16.80 -4 -6 -15 48.80 12.30 -4 -6 -15 56.49 11.60 4 6 15 56.29 18.40 4 6 15 56.99 12.00 -5 -6 -15 -2.10 4.80 -5 -6 -15 12.70 8.50 -5 -6 -15 -11.30 6.10 5 6 15 -2.20 4.70 5 6 15 -2.10 9.40 -6 -6 -15 0.10 7.80 -6 -6 -15 10.50 6.30 -6 -6 -15 -2.70 4.20 6 6 15 19.00 10.90 -7 -6 -15 16.90 7.90 7 6 15 8.20 8.80 -8 -6 -15 9.00 7.80 8 6 15 -0.60 8.50 8 6 15 -12.00 7.50 -3 -7 -15 39.70 10.50 3 7 15 34.80 12.00 3 7 15 65.29 19.30 -4 -7 -15 80.79 13.90 4 7 15 85.49 16.00 4 7 15 48.80 18.60 -5 -7 -15 13.50 7.70 5 7 15 14.30 11.80 -6 -7 -15 112.49 19.20 6 7 15 91.39 22.30 6 7 15 79.59 12.80 -7 -7 -15 -6.20 7.40 7 7 15 8.30 5.10 7 7 15 2.90 8.60 8 7 15 -0.30 11.00 8 7 15 3.90 10.70 -4 -8 -15 -2.40 5.20 4 8 15 11.80 11.30 4 8 15 1.40 8.30 -5 -8 -15 44.30 11.00 5 8 15 38.70 11.80 5 8 15 40.10 16.20 6 8 15 81.39 20.60 7 8 15 -0.30 13.30 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68512 _olex2_submission_special_instructions 'No special instructions were received' 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 I1 I -0.13131(4) 0.70486(4) 1.01328(4) 0.03994(11) Uani 1 1 d . . . . . I2 I 0.08462(5) 0.55815(5) 0.66424(4) 0.04560(13) Uani 1 1 d . . . . . I3 I 0.54728(5) 0.30538(5) 0.60571(4) 0.04535(12) Uani 1 1 d . . . . . Cu1 Cu 0.09134(9) 0.54132(8) 0.88850(7) 0.04065(19) Uani 1 1 d . . . . . Cu2 Cu 0.37364(10) 0.53603(9) 0.60355(8) 0.0457(2) Uani 1 1 d . . . . . O1 O 0.9707(18) 1.0969(17) 0.3600(16) 0.224(6) Uani 1 1 d D U . . . N1 N 0.2797(5) 0.5976(5) 0.8561(4) 0.0300(10) Uani 1 1 d . . . . . N2 N 0.3881(5) 0.5936(5) 0.7513(4) 0.0305(10) Uani 1 1 d . . . . . N3 N 0.5025(5) 0.6225(5) 0.7618(4) 0.0294(10) Uani 1 1 d . . . . . N4 N 0.8277(7) 0.8646(6) 0.3921(5) 0.0472(13) Uani 1 1 d . U . . . C1 C 0.3223(6) 0.6299(5) 0.9382(5) 0.0286(11) Uani 1 1 d . . . . . C2 C 0.2500(6) 0.6412(6) 1.0629(5) 0.0343(13) Uani 1 1 d . . . . . H2 H 0.152159 0.630259 1.105226 0.041 Uiso 1 1 calc R U . . . C3 C 0.3273(7) 0.6686(6) 1.1201(6) 0.0369(13) Uani 1 1 d . . . . . H3 H 0.281186 0.678718 1.204221 0.044 Uiso 1 1 calc R U . . . C4 C 0.4745(7) 0.6827(7) 1.0585(6) 0.0396(14) Uani 1 1 d . . . . . H4 H 0.524264 0.699748 1.103411 0.047 Uiso 1 1 calc R U . . . C5 C 0.5473(7) 0.6726(6) 0.9369(5) 0.0348(13) Uani 1 1 d . . . . . H5 H 0.645128 0.683807 0.895270 0.042 Uiso 1 1 calc R U . . . C6 C 0.4672(6) 0.6444(5) 0.8773(5) 0.0272(11) Uani 1 1 d . . . . . C7 C 0.6422(6) 0.6234(6) 0.6587(5) 0.0344(13) Uani 1 1 d . . . . . H7A H 0.651043 0.569695 0.601618 0.041 Uiso 1 1 calc R U . . . H7B H 0.725386 0.586179 0.691363 0.041 Uiso 1 1 calc R U . . . C8 C 0.6519(7) 0.7565(6) 0.5880(6) 0.0389(14) Uani 1 1 d . . . . . H8A H 0.646146 0.810946 0.643175 0.047 Uiso 1 1 calc R U . . . H8B H 0.569754 0.795010 0.554084 0.047 Uiso 1 1 calc R U . . . C9 C 0.7988(8) 0.7455(7) 0.4837(7) 0.0502(18) Uani 1 1 d . . . . . H9A H 0.878218 0.712493 0.521003 0.060 Uiso 1 1 calc R U . . . H9B H 0.806729 0.680999 0.437757 0.060 Uiso 1 1 calc R U . . . C10 C 0.7310(12) 0.8997(11) 0.3152(10) 0.090(3) Uani 1 1 d . U . . . H10A H 0.626637 0.914815 0.369370 0.108 Uiso 1 1 calc R U . . . H10B H 0.750117 0.827846 0.273816 0.108 Uiso 1 1 calc R U . . . C11 C 0.7568(14) 1.0202(13) 0.2161(12) 0.116(4) Uani 1 1 d . U . . . H11A H 0.667256 1.090180 0.232540 0.140 Uiso 1 1 calc R U . . . H11B H 0.780090 1.002346 0.132833 0.140 Uiso 1 1 calc R U . . . C12 C 0.9774(11) 0.8377(10) 0.3017(10) 0.104(4) Uani 1 1 d . U . . . H12A H 0.988491 0.764411 0.265326 0.125 Uiso 1 1 calc R U . . . H12B H 1.049693 0.812468 0.345931 0.125 Uiso 1 1 calc R U . . . C13 C 1.0131(12) 0.9459(10) 0.2003(11) 0.102(4) Uani 1 1 d . U . . . H13A H 1.031113 0.923402 0.120089 0.122 Uiso 1 1 calc R U . . . H13B H 1.103631 0.965643 0.196814 0.122 Uiso 1 1 calc R U . . . C14 C 0.8360(16) 1.0901(12) 0.3432(13) 0.120(3) Uani 1 1 d D U . . . H14 H 0.757231 1.170462 0.352296 0.144 Uiso 1 1 calc R U . . . C15 C 0.7955(15) 0.9795(10) 0.4459(10) 0.096(3) Uani 1 1 d . U . . . H15A H 0.852817 0.961482 0.502158 0.115 Uiso 1 1 calc R U . . . H15B H 0.689376 1.001659 0.494526 0.115 Uiso 1 1 calc R U . . . C16 C 0.8878(13) 1.0585(10) 0.2228(11) 0.097(3) Uani 1 1 d . U . . . H16 H 0.911752 1.134097 0.157613 0.116 Uiso 1 1 calc R U . . . N5 N 0.631(6) 0.970(3) 0.744(4) 0.24(2) Uani 0.5 1 d D U P A -1 C17 C 0.501(19) 0.994(15) 0.975(6) 0.18(3) Uani 0.5 1 d D U P A -1 H17A H 0.406646 0.969464 1.002403 0.266 Uiso 0.5 1 calc R U P A -1 H17B H 0.482062 1.081516 0.987155 0.266 Uiso 0.5 1 calc R U P A -1 H17C H 0.561658 0.936322 1.024170 0.266 Uiso 0.5 1 calc R U P A -1 C18 C 0.577(5) 0.987(3) 0.845(4) 0.156(14) Uani 0.5 1 d D U P A -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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 I1 0.0309(2) 0.0373(2) 0.0476(2) -0.00377(18) -0.01002(17) -0.00952(16) I2 0.0426(2) 0.0605(3) 0.0407(2) -0.0080(2) -0.01912(19) -0.0153(2) I3 0.0548(3) 0.0489(3) 0.0305(2) -0.00294(18) -0.01329(18) -0.0142(2) Cu1 0.0357(4) 0.0491(5) 0.0399(4) -0.0054(4) -0.0103(3) -0.0185(4) Cu2 0.0485(5) 0.0565(5) 0.0353(4) -0.0091(4) -0.0136(4) -0.0157(4) O1 0.225(12) 0.205(12) 0.251(13) 0.000(11) -0.084(11) -0.089(11) N1 0.028(2) 0.037(3) 0.025(2) -0.003(2) -0.0066(18) -0.012(2) N2 0.032(2) 0.039(3) 0.023(2) -0.0016(19) -0.0072(19) -0.018(2) N3 0.028(2) 0.038(3) 0.022(2) 0.0000(19) -0.0066(18) -0.014(2) N4 0.046(3) 0.044(3) 0.043(3) -0.004(2) 0.002(2) -0.024(2) C1 0.028(3) 0.032(3) 0.028(3) -0.004(2) -0.011(2) -0.008(2) C2 0.027(3) 0.042(3) 0.031(3) -0.009(3) -0.006(2) -0.006(2) C3 0.036(3) 0.044(4) 0.032(3) -0.014(3) -0.011(2) -0.005(3) C4 0.039(3) 0.048(4) 0.039(3) -0.009(3) -0.019(3) -0.011(3) C5 0.034(3) 0.042(3) 0.034(3) -0.006(3) -0.015(2) -0.013(3) C6 0.029(3) 0.027(3) 0.026(2) -0.004(2) -0.008(2) -0.009(2) C7 0.025(3) 0.043(3) 0.028(3) -0.001(2) -0.004(2) -0.010(2) C8 0.041(3) 0.037(3) 0.033(3) -0.003(3) -0.002(3) -0.017(3) C9 0.044(4) 0.035(4) 0.046(4) 0.008(3) 0.001(3) -0.008(3) C10 0.087(5) 0.083(5) 0.084(5) 0.024(5) -0.022(4) -0.041(5) C11 0.104(6) 0.096(6) 0.107(6) 0.038(5) -0.015(5) -0.041(5) C12 0.070(5) 0.067(5) 0.088(5) 0.018(4) 0.033(4) -0.003(4) C13 0.079(5) 0.067(5) 0.089(5) 0.018(5) 0.028(5) -0.021(4) C14 0.139(7) 0.072(5) 0.112(6) 0.004(5) 0.009(6) -0.058(5) C15 0.120(6) 0.071(5) 0.076(5) -0.013(4) 0.007(5) -0.046(5) C16 0.095(5) 0.059(4) 0.094(5) 0.016(4) 0.012(5) -0.043(4) N5 0.36(5) 0.09(2) 0.28(4) -0.09(3) -0.07(4) -0.05(3) C17 0.23(4) 0.07(3) 0.24(4) -0.02(5) -0.10(7) -0.02(2) C18 0.24(4) 0.039(13) 0.22(3) 0.01(2) -0.14(4) -0.02(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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 Cu1 I1 Cu1 60.95(3) . 2_567 ? Cu1 I2 Cu2 81.88(3) . . ? Cu2 I3 Cu2 65.87(3) 2_666 . ? I1 Cu1 I1 119.05(3) . 2_567 ? I1 Cu1 I2 112.03(3) . . ? I1 Cu1 Cu1 59.30(3) 2_567 2_567 ? I1 Cu1 Cu1 59.75(4) . 2_567 ? I2 Cu1 I1 105.98(3) . 2_567 ? I2 Cu1 Cu1 129.86(5) . 2_567 ? N1 Cu1 I1 106.64(15) . . ? N1 Cu1 I1 107.98(14) . 2_567 ? N1 Cu1 I2 104.14(13) . . ? N1 Cu1 Cu1 125.92(14) . 2_567 ? I2 Cu2 Cu2 134.24(5) . 2_666 ? I3 Cu2 I2 118.08(4) . . ? I3 Cu2 I2 106.71(3) 2_666 . ? I3 Cu2 I3 114.13(3) 2_666 . ? I3 Cu2 Cu2 56.91(3) . 2_666 ? I3 Cu2 Cu2 57.22(3) 2_666 2_666 ? N2 Cu2 I2 103.12(13) . . ? N2 Cu2 I3 111.80(13) . 2_666 ? N2 Cu2 I3 102.41(15) . . ? N2 Cu2 Cu2 122.61(14) . 2_666 ? N2 N1 Cu1 122.2(4) . . ? N2 N1 C1 108.8(4) . . ? C1 N1 Cu1 128.5(4) . . ? N1 N2 Cu2 121.1(3) . . ? N1 N2 N3 108.9(4) . . ? N3 N2 Cu2 129.9(4) . . ? N2 N3 C6 110.0(4) . . ? N2 N3 C7 121.4(5) . . ? C6 N3 C7 128.6(5) . . ? C10 N4 C9 108.9(6) . . ? C10 N4 C15 105.2(9) . . ? C12 N4 C9 109.7(6) . . ? C12 N4 C10 103.3(8) . . ? C12 N4 C15 113.1(8) . . ? C15 N4 C9 115.7(6) . . ? N1 C1 C2 131.3(5) . . ? N1 C1 C6 107.3(5) . . ? C6 C1 C2 121.3(5) . . ? C1 C2 H2 121.8 . . ? C3 C2 C1 116.5(5) . . ? C3 C2 H2 121.8 . . ? C2 C3 H3 118.9 . . ? C2 C3 C4 122.3(6) . . ? C4 C3 H3 118.9 . . ? C3 C4 H4 118.8 . . ? C5 C4 C3 122.4(6) . . ? C5 C4 H4 118.8 . . ? C4 C5 H5 122.3 . . ? C4 C5 C6 115.4(5) . . ? C6 C5 H5 122.3 . . ? N3 C6 C1 105.1(5) . . ? N3 C6 C5 132.7(5) . . ? C1 C6 C5 122.2(5) . . ? N3 C7 H7A 109.2 . . ? N3 C7 H7B 109.2 . . ? N3 C7 C8 111.9(5) . . ? H7A C7 H7B 107.9 . . ? C8 C7 H7A 109.2 . . ? C8 C7 H7B 109.2 . . ? C7 C8 H8A 110.3 . . ? C7 C8 H8B 110.3 . . ? C7 C8 C9 107.2(5) . . ? H8A C8 H8B 108.5 . . ? C9 C8 H8A 110.3 . . ? C9 C8 H8B 110.3 . . ? N4 C9 C8 117.1(6) . . ? N4 C9 H9A 108.0 . . ? N4 C9 H9B 108.0 . . ? C8 C9 H9A 108.0 . . ? C8 C9 H9B 108.0 . . ? H9A C9 H9B 107.3 . . ? N4 C10 H10A 109.2 . . ? N4 C10 H10B 109.2 . . ? N4 C10 C11 112.1(9) . . ? H10A C10 H10B 107.9 . . ? C11 C10 H10A 109.2 . . ? C11 C10 H10B 109.2 . . ? C10 C11 H11A 110.2 . . ? C10 C11 H11B 110.2 . . ? C10 C11 C16 107.4(10) . . ? H11A C11 H11B 108.5 . . ? C16 C11 H11A 110.2 . . ? C16 C11 H11B 110.2 . . ? N4 C12 H12A 108.7 . . ? N4 C12 H12B 108.7 . . ? N4 C12 C13 114.3(8) . . ? H12A C12 H12B 107.6 . . ? C13 C12 H12A 108.7 . . ? C13 C12 H12B 108.7 . . ? C12 C13 H13A 109.9 . . ? C12 C13 H13B 109.9 . . ? C12 C13 C16 109.0(8) . . ? H13A C13 H13B 108.3 . . ? C16 C13 H13A 109.9 . . ? C16 C13 H13B 109.9 . . ? O1 C14 H14 113.2 . . ? O1 C14 C15 99.5(12) . . ? C15 C14 H14 113.2 . . ? C16 C14 O1 103.9(13) . . ? C16 C14 H14 113.2 . . ? C16 C14 C15 112.7(10) . . ? N4 C15 C14 109.8(9) . . ? N4 C15 H15A 109.7 . . ? N4 C15 H15B 109.7 . . ? C14 C15 H15A 109.7 . . ? C14 C15 H15B 109.7 . . ? H15A C15 H15B 108.2 . . ? C11 C16 H16 110.4 . . ? C13 C16 C11 105.2(11) . . ? C13 C16 H16 110.4 . . ? C14 C16 C11 104.3(10) . . ? C14 C16 C13 115.7(12) . . ? C14 C16 H16 110.4 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C18 C17 H17A 109.5 . . ? C18 C17 H17B 109.5 . . ? C18 C17 H17C 109.5 . . ? N5 C18 C17 173(7) . . ? 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 I1 Cu1 2.6441(10) . ? I1 Cu1 2.6563(10) 2_567 ? I2 Cu1 2.6526(10) . ? I2 Cu2 2.6705(11) . ? I3 Cu2 2.6379(11) . ? I3 Cu2 2.6288(10) 2_666 ? Cu1 Cu1 2.6884(16) 2_567 ? Cu1 N1 2.054(5) . ? Cu2 Cu2 2.8634(18) 2_666 ? Cu2 N2 2.104(5) . ? O1 C14 1.479(9) . ? N1 N2 1.304(6) . ? N1 C1 1.377(7) . ? N2 N3 1.352(6) . ? N3 C6 1.354(7) . ? N3 C7 1.470(7) . ? N4 C9 1.501(8) . ? N4 C10 1.485(12) . ? N4 C12 1.474(10) . ? N4 C15 1.489(12) . ? C1 C2 1.400(8) . ? C1 C6 1.399(7) . ? C2 H2 0.9500 . ? C2 C3 1.361(8) . ? C3 H3 0.9500 . ? C3 C4 1.419(9) . ? C4 H4 0.9500 . ? C4 C5 1.366(9) . ? C5 H5 0.9500 . ? C5 C6 1.411(7) . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C7 C8 1.512(8) . ? C8 H8A 0.9900 . ? C8 H8B 0.9900 . ? C8 C9 1.518(9) . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C10 H10A 0.9900 . ? C10 H10B 0.9900 . ? C10 C11 1.546(14) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C11 C16 1.549(17) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C12 C13 1.480(12) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C13 C16 1.484(15) . ? C14 H14 1.0000 . ? C14 C15 1.515(14) . ? C14 C16 1.429(18) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 H16 1.0000 . ? N5 C18 1.149(16) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C17 C18 1.456(17) . ? 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Cu1 N1 N2 Cu2 2.8(6) . . . . ? Cu1 N1 N2 N3 -173.2(4) . . . . ? Cu1 N1 C1 C2 -4.0(10) . . . . ? Cu1 N1 C1 C6 172.0(4) . . . . ? Cu2 N2 N3 C6 -174.8(4) . . . . ? Cu2 N2 N3 C7 3.4(8) . . . . ? O1 C14 C15 N4 -107.1(13) . . . . ? O1 C14 C16 C11 167.2(11) . . . . ? O1 C14 C16 C13 52.1(13) . . . . ? N1 N2 N3 C6 0.7(6) . . . . ? N1 N2 N3 C7 178.9(5) . . . . ? N1 C1 C2 C3 176.5(6) . . . . ? N1 C1 C6 N3 1.1(6) . . . . ? N1 C1 C6 C5 -177.4(5) . . . . ? N2 N1 C1 C2 -176.8(6) . . . . ? N2 N1 C1 C6 -0.7(6) . . . . ? N2 N3 C6 C1 -1.1(6) . . . . ? N2 N3 C6 C5 177.1(6) . . . . ? N2 N3 C7 C8 98.8(7) . . . . ? N3 C7 C8 C9 -179.4(5) . . . . ? N4 C10 C11 C16 4.9(15) . . . . ? N4 C12 C13 C16 4.0(18) . . . . ? C1 N1 N2 Cu2 176.0(4) . . . . ? C1 N1 N2 N3 0.0(6) . . . . ? C1 C2 C3 C4 -1.3(10) . . . . ? C2 C1 C6 N3 177.6(6) . . . . ? C2 C1 C6 C5 -0.9(9) . . . . ? C2 C3 C4 C5 1.6(11) . . . . ? C3 C4 C5 C6 -1.3(10) . . . . ? C4 C5 C6 N3 -177.0(6) . . . . ? C4 C5 C6 C1 1.0(9) . . . . ? C6 N3 C7 C8 -83.3(7) . . . . ? C6 C1 C2 C3 0.9(9) . . . . ? C7 N3 C6 C1 -179.2(5) . . . . ? C7 N3 C6 C5 -0.9(11) . . . . ? C7 C8 C9 N4 174.0(6) . . . . ? C9 N4 C10 C11 -178.7(9) . . . . ? C9 N4 C12 C13 174.9(11) . . . . ? C9 N4 C15 C14 177.5(9) . . . . ? C10 N4 C9 C8 -70.4(9) . . . . ? C10 N4 C12 C13 58.9(14) . . . . ? C10 N4 C15 C14 -62.2(12) . . . . ? C10 C11 C16 C13 58.4(13) . . . . ? C10 C11 C16 C14 -63.9(14) . . . . ? C12 N4 C9 C8 177.1(9) . . . . ? C12 N4 C10 C11 -62.1(12) . . . . ? C12 N4 C15 C14 49.8(14) . . . . ? C12 C13 C16 C11 -63.8(14) . . . . ? C12 C13 C16 C14 50.8(16) . . . . ? C15 N4 C9 C8 47.8(11) . . . . ? C15 N4 C10 C11 56.7(12) . . . . ? C15 N4 C12 C13 -54.2(15) . . . . ? C15 C14 C16 C11 60.4(15) . . . . ? C15 C14 C16 C13 -54.7(15) . . . . ? C16 C14 C15 N4 2.5(17) . . . . ?