#------------------------------------------------------------------------------ #$Date: 2021-05-15 03:46:34 +0300 (Sat, 15 May 2021) $ #$Revision: 265230 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/56/25/1562562.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_1562562 loop_ _publ_author_name 'Connor, Bridget' 'Smaha, Rebecca' 'Li, Jiayi' 'Gold-Parker, Aryeh' 'Heyer, Alexander' 'Toney, Michael F.' 'Lee, Young' 'Karunadasa, Hemamala I.' _publ_section_title ; Alloying a Single and a Double Perovskite: A Cu+/2+ Mixed-Valence Layered Halide Perovskite with Strong Optical Absorption ; _journal_name_full 'Chemical Science' _journal_paper_doi 10.1039/D1SC01159F _journal_year 2021 _chemical_formula_moiety '0.5(Cl8 Cu1.56 In0.44), 2(C6 H7 Cl N)' _chemical_formula_sum 'C12 H14 Cl6 Cu0.78 In0.22 N2' _chemical_formula_weight 473.77 _space_group_crystal_system orthorhombic _space_group_IT_number 56 _space_group_name_Hall '-P 2ab 2ac' _space_group_name_H-M_alt 'P c c n' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary dual _audit_creation_date 2020-06-27 _audit_creation_method ; Olex2 1.2 (compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506) ; _audit_update_record ; 2020-12-13 deposited with the CCDC. 2021-05-14 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 7.4183(4) _cell_length_b 32.1336(18) _cell_length_c 7.2590(4) _cell_measurement_reflns_used 5276 _cell_measurement_temperature 100 _cell_measurement_theta_max 26.984 _cell_measurement_theta_min 2.535 _cell_volume 1730.38(16) _computing_cell_refinement 'SAINT V8.38A (?, 2016)' _computing_data_reduction 'SAINT V8.38A (?, 2016)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2015)' _computing_structure_solution 'ShelXT (Sheldrick, 2015)' _diffrn_ambient_temperature 100 _diffrn_detector 'Bruker Photon II' _diffrn_detector_area_resol_mean 7.3910 _diffrn_detector_type 'CMOS area detector' _diffrn_measured_fraction_theta_full 0.999 _diffrn_measured_fraction_theta_max 0.999 _diffrn_measurement_device 'four-circle diffractometer' _diffrn_measurement_device_type 'D8 Venture' _diffrn_measurement_method '\f and \w shutterless scans' _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_monochromator 'mirror optics' _diffrn_radiation_probe x-ray _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0712 _diffrn_reflns_av_unetI/netI 0.0298 _diffrn_reflns_Laue_measured_fraction_full 0.999 _diffrn_reflns_Laue_measured_fraction_max 0.999 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 41 _diffrn_reflns_limit_k_min -41 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 24089 _diffrn_reflns_point_group_measured_fraction_full 0.999 _diffrn_reflns_point_group_measured_fraction_max 0.999 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 27.113 _diffrn_reflns_theta_min 2.535 _diffrn_source 'microfocus sealed X-ray tube' _diffrn_source_type 'Incoatec I\ms' _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.204 _exptl_absorpt_correction_T_max 0.4302 _exptl_absorpt_correction_T_min 0.3500 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0929 before and 0.0664 after correction. The Ratio of minimum to maximum transmission is 0.8136. The \l/2 correction factor is Not present.' _exptl_crystal_colour black _exptl_crystal_colour_primary black _exptl_crystal_density_diffrn 1.819 _exptl_crystal_description plate _exptl_crystal_F_000 942 _exptl_crystal_size_max 0.075 _exptl_crystal_size_mid 0.05 _exptl_crystal_size_min 0.005 _refine_diff_density_max 1.466 _refine_diff_density_min -1.534 _refine_diff_density_rms 0.168 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.215 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 99 _refine_ls_number_reflns 1915 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.215 _refine_ls_R_factor_all 0.0908 _refine_ls_R_factor_gt 0.0777 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+29.7803P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1388 _refine_ls_wR_factor_ref 0.1434 _reflns_Friedel_coverage 0.000 _reflns_number_gt 1647 _reflns_number_total 1915 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d1sc01159f2.cif _cod_data_source_block 0p78_a _cod_database_code 1562562 _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_max 0.989 _shelx_estimated_absorpt_t_min 0.852 _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H,H) groups 2. Shared sites {In1, Cu01} 3. Uiso/Uaniso restraints and constraints Uanis(In1) = Uanis(Cu01) 4. Others Sof(In1)=0.5*(1-FVAR(2)) Sof(Cu01)=0.5*FVAR(2) 5.a Aromatic/amide H refined with riding coordinates: C2(H2), C5(H5), C3(H3), C6(H6) 5.b Idealised Me refined as rotating group: N1(H1A,H1B,H1C) ; _shelx_res_file ; TITL 0p78_a.res in Pccn 0p78_a.res created by SHELXL-2018/3 at 12:14:28 on 27-Jun-2020 REM Old TITL 0p78 In1 Pccn REM SHELXT solution In1 Pccn REM R1 0.159, Rweak 0.013, Alpha 0.061, Orientation as input REM Formula found by SHELXT: C12 Cl6 Cu N2 CELL 0.71073 7.4183 32.1336 7.259 90 90 90 ZERR 4 0.0004 0.0018 0.0004 0 0 0 LATT 1 SYMM 0.5-X,0.5-Y,+Z SYMM -X,0.5+Y,0.5-Z SYMM 0.5+X,-Y,0.5-Z SFAC C H Cl Cu In N UNIT 48 56 24 3.12 0.88 8 EADP In1 Cu01 EXYZ In1 Cu01 L.S. 10 PLAN 20 SIZE 0.005 0.05 0.075 TEMP -173 BOND $H LIST 6 fmap 2 acta REM REM REM WGHT 0.000000 29.780300 FVAR 0.24549 0.78119 PART 1 CU01 4 0.500000 0.500000 0.000000 20.50000 0.01860 0.01051 = 0.01697 -0.00005 0.00033 -0.00004 PART 0 CL3 3 0.491342 0.752499 0.429648 11.00000 0.03979 0.01326 = 0.03018 0.00515 -0.00217 0.00179 CL2 3 0.545171 0.570856 -0.016127 11.00000 0.03543 0.02131 = 0.02431 -0.00449 -0.00228 0.00837 CL1 3 0.277607 0.511257 0.269853 11.00000 0.06216 0.02489 = 0.05066 -0.00276 -0.03467 0.01071 N1 6 0.522234 0.569201 0.529169 11.00000 0.04363 0.01305 = 0.02732 0.00157 0.00564 -0.00049 AFIX 137 H1A 2 0.455969 0.556200 0.440754 11.00000 -1.20000 H1B 2 0.478105 0.562489 0.642301 11.00000 -1.20000 H1C 2 0.639204 0.560880 0.520840 11.00000 -1.20000 AFIX 0 C1 1 0.511581 0.614618 0.502619 11.00000 0.03100 0.01255 = 0.02299 -0.00222 0.00516 0.00279 C2 1 0.626321 0.639279 0.605568 11.00000 0.03610 0.01755 = 0.02017 0.00339 -0.00290 0.00609 AFIX 43 H2 2 0.707240 0.627201 0.691769 11.00000 -1.20000 AFIX 0 C5 1 0.383181 0.673947 0.355874 11.00000 0.03112 0.01993 = 0.01647 0.00487 -0.00097 0.00198 AFIX 43 H5 2 0.300752 0.685935 0.270931 11.00000 -1.20000 AFIX 0 C4 1 0.497463 0.698801 0.457561 11.00000 0.02885 0.01643 = 0.00811 0.00249 -0.00040 0.00139 C3 1 0.620668 0.682374 0.580052 11.00000 0.02634 0.02474 = 0.01923 -0.00280 -0.00293 -0.00215 AFIX 43 H3 2 0.700387 0.700078 0.645994 11.00000 -1.20000 AFIX 0 C6 1 0.390645 0.630773 0.379883 11.00000 0.02561 0.02027 = 0.02562 -0.00338 0.00052 -0.00290 AFIX 43 H6 2 0.312911 0.612978 0.311971 11.00000 -1.20000 AFIX 0 PART 2 IN1 5 0.500000 0.500000 0.000000 -20.50000 0.01860 0.01051 = 0.01697 -0.00005 0.00033 -0.00004 HKLF 4 REM 0p78_a.res in Pccn REM wR2 = 0.1434, GooF = S = 1.215, Restrained GooF = 1.215 for all data REM R1 = 0.0777 for 1647 Fo > 4sig(Fo) and 0.0908 for all 1915 data REM 99 parameters refined using 0 restraints END WGHT 0.0000 29.7807 REM Highest difference peak 1.466, deepest hole -1.534, 1-sigma level 0.168 Q1 1 0.2960 0.5017 0.1912 11.00000 0.05 1.47 Q2 1 0.2054 0.5009 0.2982 11.00000 0.05 1.10 Q3 1 0.5792 0.7525 0.5100 11.00000 0.05 0.91 Q4 1 0.4907 0.5714 0.0942 11.00000 0.05 0.84 Q5 1 0.5226 0.7506 0.6530 11.00000 0.05 0.83 Q6 1 0.4431 0.5693 -0.0566 11.00000 0.05 0.73 Q7 1 0.4208 0.5025 0.1306 11.00000 0.05 0.64 Q8 1 0.2950 0.6913 0.2132 11.00000 0.05 0.63 Q9 1 0.3431 0.5120 0.3062 11.00000 0.05 0.63 Q10 1 0.4793 0.6976 0.6320 11.00000 0.05 0.59 Q11 1 0.4238 0.7499 0.5027 11.00000 0.05 0.58 Q12 1 0.2693 0.4885 0.0605 11.00000 0.05 0.54 Q13 1 0.1400 0.5095 0.1507 11.00000 0.05 0.49 Q14 1 0.5205 0.4960 0.1138 11.00000 0.05 0.47 Q15 1 0.6133 0.6702 0.7197 11.00000 0.05 0.47 Q16 1 0.4021 0.6787 0.4810 11.00000 0.05 0.46 Q17 1 0.5036 0.6137 0.4102 11.00000 0.05 0.46 Q18 1 0.4510 0.5389 -0.0915 11.00000 0.05 0.45 Q19 1 0.5489 0.7880 0.4782 11.00000 0.05 0.45 Q20 1 0.2956 0.5582 0.5636 11.00000 0.05 0.43 ; _shelx_res_checksum 20532 _shelx_hkl_file ; 0 0 -1 -0.10 1.70 0 0 -1 -0.50 1.90 0 0 1 2.20 1.80 0 0 1 -1.30 1.60 0 0 1 1.50 2.10 0 0 -1 2.00 1.60 0 0 -2 5591.64 93.69 0 0 -2 5768.72 92.49 0 0 2 5733.43 92.59 0 0 2 5823.42 94.89 0 0 2 5730.63 92.49 0 0 -2 5726.23 92.59 0 0 -3 -3.50 2.50 0 0 3 0.50 3.30 0 0 -3 1.10 4.00 0 0 -3 1.20 3.70 0 0 3 2.50 4.40 0 0 3 2.20 3.60 0 0 4 1716.13 41.20 0 0 4 1777.22 44.80 0 0 -4 1768.62 42.00 0 0 4 1705.93 41.10 0 0 -5 6.20 5.20 0 0 5 1.00 4.90 0 0 5 6.60 5.40 0 0 -6 136.69 13.80 0 0 6 136.39 15.60 0 0 6 138.79 13.80 0 0 7 4.50 6.60 0 0 7 3.90 6.10 0 0 -7 -0.10 6.30 0 0 -8 213.18 19.40 0 0 8 213.38 21.90 0 0 8 226.88 20.50 0 0 8 205.78 19.00 0 0 9 -0.30 6.80 0 0 9 5.70 12.30 0 0 -9 -3.50 5.90 0 0 9 -3.50 6.10 -1 0 0 0.90 1.80 -1 0 0 3.90 2.10 1 0 0 0.60 2.30 1 0 0 0.80 1.30 -1 0 0 2.10 2.00 1 0 0 0.80 1.70 1 0 0 2.10 1.70 -1 0 0 1.90 1.30 -1 0 1 3.00 2.70 -1 0 -1 -0.10 2.90 1 0 1 2.60 3.30 -1 0 1 -2.20 3.00 -1 0 1 -0.10 2.10 -1 0 1 0.40 2.50 1 0 1 -1.30 1.80 1 0 1 4.40 3.20 1 0 -1 -2.40 2.20 -1 0 -1 1.90 1.80 1 0 1 1.00 1.90 1 0 -1 1.40 2.90 1 0 -1 0.90 2.60 -1 0 -1 0.60 2.90 -1 0 -1 -1.80 1.80 -1 0 2 771.22 22.20 1 0 -2 755.12 20.40 1 0 2 773.72 23.70 -1 0 2 762.52 18.20 -1 0 -2 760.82 21.00 -1 0 2 754.82 22.10 1 0 2 747.03 20.90 1 0 2 799.52 18.40 -1 0 -2 754.62 17.70 -1 0 2 748.93 20.40 -1 0 -2 766.52 23.70 1 0 -2 783.32 21.00 1 0 -2 799.02 18.70 -1 0 3 27.00 6.30 -1 0 -3 23.60 5.80 -1 0 3 9.60 3.70 1 0 -3 15.80 4.40 1 0 -3 6.80 4.00 1 0 -3 13.60 4.90 1 0 3 14.90 4.40 1 0 3 6.60 4.40 -1 0 -3 13.10 3.90 -1 0 3 7.30 4.10 1 0 3 19.00 6.00 -1 0 -3 8.50 4.90 -1 0 3 22.80 6.30 -1 0 -4 43.10 8.20 -1 0 4 37.00 8.50 -1 0 -4 43.90 7.20 1 0 -4 38.30 7.30 1 0 4 36.40 7.10 -1 0 4 35.10 6.70 -1 0 4 34.90 7.30 1 0 4 27.80 7.70 -1 0 -5 36.20 8.40 -1 0 5 33.70 8.30 -1 0 5 45.50 8.50 1 0 5 34.90 8.70 1 0 -5 30.90 6.90 -1 0 6 20.50 7.60 1 0 6 -0.80 4.20 -1 0 6 2.20 6.70 -1 0 -6 6.40 6.00 1 0 6 -0.40 6.20 -1 0 7 14.10 8.10 -1 0 7 16.20 8.00 1 0 -7 11.30 6.40 1 0 7 15.00 7.20 -1 0 -7 19.20 8.60 1 0 7 22.00 9.30 -1 0 7 11.70 8.50 -1 0 8 37.70 12.70 -1 0 8 28.10 11.30 1 0 -8 47.50 11.60 1 0 8 66.69 17.00 1 0 8 50.39 12.60 -1 0 -8 52.89 14.30 -1 0 8 45.10 13.50 1 0 9 2.50 8.40 1 0 -9 17.00 8.90 -1 0 9 12.10 9.00 1 0 9 -0.10 8.80 -1 0 -9 48.60 12.20 -1 0 9 -4.60 7.60 -1 0 9 25.90 11.60 -2 0 0 6385.76 104.29 -2 0 0 6587.74 98.99 2 0 0 6519.95 102.79 2 0 0 6567.64 104.59 -2 0 0 6608.74 99.49 -2 0 0 6476.25 102.99 -2 0 0 6346.96 102.19 2 0 0 6396.26 101.89 2 0 0 6629.34 99.49 -2 0 1 10.00 3.60 -2 0 1 6.30 3.40 -2 0 -1 15.30 4.20 -2 0 1 22.10 5.30 -2 0 -1 10.30 3.90 2 0 -1 19.90 4.20 -2 0 1 11.90 3.60 2 0 1 22.10 4.80 2 0 1 11.40 4.50 2 0 1 21.50 5.00 2 0 -1 13.40 3.80 2 0 1 16.40 4.60 -2 0 -1 12.60 4.80 2 0 2 9832.32 157.18 2 0 2 9686.13 155.48 -2 0 2 9803.82 158.28 -2 0 -2 9550.84 156.68 -2 0 -2 9889.61 146.59 -2 0 2 9662.83 154.38 -2 0 -2 9565.54 154.38 2 0 -2 9804.42 157.98 -2 0 2 9908.71 153.68 2 0 -2 9458.85 152.78 -2 0 2 9755.02 150.58 2 0 -2 9422.06 166.18 2 0 2 9948.50 147.09 2 0 2 9999.00 147.79 2 0 -3 8.40 4.80 -2 0 3 7.40 4.90 2 0 3 1.80 3.30 2 0 -3 7.50 3.90 -2 0 3 0.10 3.40 -2 0 -3 8.60 5.20 -2 0 -3 0.40 2.60 -2 0 3 4.90 3.20 -2 0 -3 10.90 5.30 2 0 -4 670.73 22.10 -2 0 4 657.83 24.90 -2 0 4 666.03 25.20 -2 0 4 601.54 20.60 -2 0 -4 633.24 25.30 -2 0 -4 642.94 20.40 2 0 4 649.54 20.90 2 0 4 658.63 22.00 2 0 4 638.44 25.90 -2 0 -5 2.00 5.20 2 0 5 0.10 6.10 -2 0 5 9.90 6.40 -2 0 5 2.00 4.50 2 0 -5 5.70 4.40 2 0 5 6.30 4.30 2 0 6 455.35 26.80 -2 0 6 423.76 24.90 -2 0 6 438.96 24.60 -2 0 -6 451.95 25.00 2 0 6 439.16 21.60 2 0 -6 415.76 21.70 -2 0 6 429.66 23.10 2 0 7 10.10 7.10 2 0 7 -3.50 7.30 -2 0 7 4.00 6.40 2 0 -7 -0.40 5.20 -2 0 -7 11.80 7.50 -2 0 7 3.40 8.10 -2 0 8 108.89 20.80 2 0 8 92.99 15.70 2 0 8 121.29 18.50 -2 0 8 137.99 19.90 -2 0 8 88.99 20.10 2 0 -8 118.19 17.40 2 0 8 115.39 20.60 -2 0 -8 114.49 20.10 2 0 9 -3.60 7.90 2 0 -9 -6.40 8.80 2 0 9 6.80 11.90 2 0 9 7.50 8.60 -2 0 9 -6.80 6.60 -2 0 -9 -5.50 7.00 -3 0 0 0.10 3.20 -3 0 0 2.30 3.70 -3 0 0 2.60 2.40 3 0 0 0.50 3.20 -3 0 0 -3.20 3.80 3 0 0 1.40 2.50 3 0 0 -2.40 3.90 -3 0 0 0.40 2.40 -3 0 -1 5.10 4.30 -3 0 1 5.90 3.20 -3 0 1 2.70 3.20 -3 0 1 9.10 5.00 3 0 1 -1.00 4.20 -3 0 -1 3.00 4.20 -3 0 -1 2.10 3.60 -3 0 1 1.80 3.30 3 0 1 -0.50 3.70 -3 0 -1 4.00 2.40 -3 0 -1 2.90 2.10 3 0 1 3.00 2.10 3 0 -1 -1.30 3.80 -3 0 1 4.80 4.00 3 0 1 -0.30 3.70 -3 0 1 0.10 3.00 3 0 2 124.29 9.20 3 0 2 120.59 5.70 3 0 2 112.29 9.90 -3 0 2 121.89 9.10 3 0 -2 117.49 10.60 3 0 -2 123.19 10.40 3 0 2 124.89 6.40 3 0 2 118.09 10.10 3 0 -2 130.09 9.70 -3 0 -2 112.89 10.40 -3 0 -2 129.29 6.40 -3 0 -2 123.69 5.30 -3 0 -2 115.89 9.10 -3 0 2 122.69 9.10 -3 0 2 126.89 8.90 -3 0 3 3.70 4.50 3 0 3 11.30 3.60 -3 0 -3 5.90 2.50 -3 0 3 5.70 4.30 3 0 -3 6.30 5.20 -3 0 3 3.10 4.10 3 0 3 7.30 3.30 -3 0 3 2.00 3.20 3 0 3 8.00 5.40 -3 0 -3 -0.10 4.40 -3 0 4 71.69 7.70 -3 0 -4 101.79 14.30 3 0 4 89.99 7.80 -3 0 4 89.29 11.70 3 0 4 74.09 7.50 -3 0 4 87.19 11.90 3 0 4 75.09 12.00 -3 0 4 87.59 10.40 3 0 5 8.20 7.30 -3 0 -5 18.20 8.70 -3 0 5 6.30 5.70 3 0 5 3.00 4.80 -3 0 5 3.30 6.00 -3 0 5 9.10 6.00 3 0 5 10.50 6.60 -3 0 6 127.89 14.60 -3 0 6 122.09 13.90 3 0 6 143.09 19.60 -3 0 6 120.09 14.60 -3 0 -6 122.09 17.50 3 0 6 127.79 12.50 -3 0 -7 8.20 8.20 3 0 7 5.50 7.70 3 0 7 12.00 7.00 -3 0 7 10.90 7.90 -3 0 7 8.50 7.30 3 0 8 -3.50 6.40 3 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4 -3 27.50 6.30 -6 -4 3 30.70 7.10 -6 -4 3 47.30 10.20 6 4 -4 52.79 16.00 6 -4 4 38.20 9.70 -6 4 4 55.89 13.90 -6 -4 -4 36.50 14.10 -6 4 4 38.20 9.10 -6 4 4 48.70 11.30 6 4 4 38.90 13.50 -6 -4 4 45.40 9.00 -6 -4 4 58.99 11.60 -6 -4 4 51.49 11.90 -6 -4 4 50.99 12.90 -6 4 5 62.49 12.60 6 -4 5 30.90 12.00 -6 -4 -5 49.80 14.70 -6 4 5 21.80 10.30 -6 -4 5 53.99 14.30 -6 4 -5 26.70 11.80 -6 -4 5 50.19 11.50 -6 -4 5 47.20 13.00 -6 -4 5 45.10 10.00 6 4 5 44.00 13.90 6 -4 6 32.40 14.50 -6 4 6 23.50 9.90 -6 4 6 7.10 8.00 6 -4 6 18.60 12.70 -6 -4 -6 8.30 9.40 -6 4 6 12.30 9.40 -6 -4 6 4.50 7.60 -6 4 -6 -2.20 7.60 6 4 6 -0.30 12.90 -6 -4 6 7.40 8.60 -6 -4 6 9.30 9.20 -6 -4 -7 38.70 14.50 -6 4 7 37.00 14.50 6 -4 7 38.70 16.60 6 -4 7 16.40 17.10 -6 4 7 21.30 11.20 -6 4 7 42.00 18.10 -6 4 -7 43.50 21.50 -6 -4 7 38.90 14.10 6 4 7 29.00 16.50 7 -4 0 8.60 8.10 -7 4 0 12.90 9.90 -7 4 0 3.80 5.60 -7 4 0 10.20 4.90 -7 -4 0 12.10 4.50 -7 -4 0 16.90 8.70 7 4 0 8.80 8.90 -7 -4 0 18.90 8.60 -7 4 0 11.60 6.50 -7 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4 52.19 14.10 7 4 -4 34.10 13.30 -7 4 4 42.80 11.80 -7 -4 -4 26.40 12.80 -7 4 4 47.60 10.90 -7 4 4 46.60 14.90 -7 4 4 19.30 6.90 -7 -4 4 40.20 12.20 -7 -4 4 24.20 9.20 -7 4 -4 26.70 11.00 -7 -4 4 23.90 13.90 -7 -4 4 37.70 11.60 7 4 4 30.30 13.30 -7 4 5 2.50 7.40 -7 -4 -5 4.20 9.30 -7 4 5 5.10 8.60 -7 4 5 9.60 9.70 -7 4 5 7.90 9.20 7 -4 5 5.40 11.90 7 4 5 -2.10 11.20 -7 4 -5 2.50 9.30 -7 -4 5 11.80 9.30 -7 -4 5 9.50 8.40 -7 -4 5 6.30 6.90 -7 4 6 6.50 9.30 -7 4 6 8.20 9.00 -7 -4 -6 10.40 12.50 -7 4 6 20.80 13.40 -7 4 6 25.50 11.90 -7 4 -6 -4.70 10.10 -7 -4 6 30.20 14.40 -7 -4 6 10.70 11.50 7 4 6 18.60 14.80 -7 -4 6 8.60 10.10 -8 4 0 119.09 14.40 -8 4 0 135.79 24.10 -8 4 0 149.59 14.70 -8 -4 0 132.09 19.90 -8 4 0 122.79 11.40 8 4 0 114.79 21.10 -8 4 0 111.59 17.90 -8 -4 0 156.38 14.20 -8 -4 0 132.49 18.50 8 -4 0 149.59 19.90 -8 -4 0 139.99 18.40 -8 -4 0 100.69 10.80 -8 -4 -1 13.70 9.90 -8 -4 -1 16.90 10.50 -8 4 1 21.00 8.20 8 4 -1 -10.00 10.40 -8 4 1 0.50 5.60 8 -4 1 4.00 9.10 -8 -4 -1 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68.49 18.30 -8 4 4 72.49 15.20 -8 4 4 54.19 10.20 -8 -4 4 62.09 16.60 -8 4 -4 41.20 17.70 -8 -4 4 66.59 14.60 -8 -4 4 55.69 15.50 -8 -4 4 64.89 15.30 -8 -4 4 77.79 16.00 -9 -4 0 5.90 9.80 -9 4 0 11.50 11.70 -9 -4 0 -1.50 11.00 9 4 0 -1.90 10.10 -9 4 0 15.00 12.70 -9 4 0 5.00 8.10 -9 -4 0 28.90 10.10 9 -4 0 6.00 12.00 -9 -4 -1 -0.90 9.40 -9 4 1 8.00 10.10 -9 4 1 6.80 8.40 9 -4 1 16.90 11.90 9 4 -1 1.50 11.80 -9 4 1 -13.20 8.20 -9 -4 -1 10.90 10.50 -9 4 -1 12.20 11.80 -9 -4 1 28.50 12.90 -9 4 -1 0.50 9.40 -9 -4 1 15.50 11.20 -9 -4 1 3.20 7.70 -9 -4 1 16.30 7.10 9 4 1 17.00 12.80 9 -4 -1 8.40 13.00 -9 -4 -2 10.30 9.60 9 -4 2 -11.70 11.80 -9 4 2 18.60 12.90 -9 4 2 -3.10 10.00 9 4 -2 27.70 14.80 -9 4 2 8.80 8.10 -9 4 2 19.20 11.10 9 4 2 -2.90 11.80 -9 -4 2 26.10 11.80 -9 -4 2 9.80 7.70 -9 -4 2 20.10 10.10 -9 -4 2 0.80 9.40 -9 4 -2 6.50 10.20 0 -5 0 4.30 1.90 0 -5 0 6.10 2.50 0 5 0 4.00 2.90 0 -5 0 4.80 2.90 0 5 0 5.10 2.20 0 5 0 3.80 2.20 0 5 0 0.70 2.30 0 5 1 4.20 3.20 0 5 1 -2.10 3.20 0 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22.20 8.10 1 6 6 24.70 10.20 1 6 6 25.20 7.10 -1 -6 6 19.90 7.60 1 6 6 34.80 9.40 -1 -6 6 34.40 10.20 -1 6 -6 24.80 8.60 1 6 -7 9.50 5.80 -1 6 7 9.50 7.80 1 -6 7 5.60 5.70 -1 6 7 7.90 8.70 -1 6 7 2.30 5.50 -1 -6 -7 2.80 6.50 -1 6 -7 15.60 7.80 1 6 7 8.40 5.90 1 -6 -7 -0.60 6.20 1 6 7 -0.90 5.60 -1 -6 7 9.30 7.30 -1 6 8 0.60 7.30 -1 6 8 7.50 9.40 1 -6 8 4.90 9.10 1 6 -8 17.20 8.50 -1 6 8 1.70 6.90 -1 -6 -8 7.10 8.00 1 6 8 -0.80 7.10 1 6 8 19.10 8.80 -1 6 -8 15.30 9.00 -1 -6 8 8.70 8.60 -1 -6 8 21.40 10.30 1 -6 -8 27.80 10.00 1 6 8 10.80 10.70 -1 6 9 7.40 8.40 1 -6 9 7.10 10.00 -1 -6 -9 6.00 9.30 1 -6 9 -6.30 6.60 -1 6 9 -6.20 7.30 -1 6 9 5.30 9.80 1 6 -9 -3.40 10.00 -1 -6 9 2.70 10.80 1 -6 -9 19.10 10.40 1 6 9 4.10 13.00 -1 6 -9 0.20 9.20 1 6 9 11.30 8.90 1 6 9 4.30 8.00 -1 -6 9 -4.40 7.30 -2 -6 0 2006.20 37.30 2 -6 0 2069.89 35.40 2 6 0 2085.59 45.00 -2 -6 0 2052.89 32.30 2 -6 0 2002.90 39.30 2 6 0 2024.20 37.50 2 -6 0 2020.10 41.20 -2 6 0 2006.50 41.80 -2 6 0 2067.39 36.00 -2 -6 0 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109.09 19.90 -9 9 -1 98.09 15.20 -9 9 -1 104.29 20.20 9 9 1 72.49 20.40 -9 9 -1 118.09 23.50 -9 -9 1 106.99 20.10 -9 -9 1 111.09 17.70 -9 -9 1 126.69 22.50 -9 9 2 2.00 9.80 -9 9 2 45.50 14.90 -9 9 2 5.30 10.90 9 9 -2 10.60 12.60 -9 -9 -2 8.50 8.20 -9 -9 2 19.70 8.30 9 9 2 16.30 13.80 -9 -9 2 15.30 11.10 -9 -9 2 17.80 10.40 0 10 0 340.87 12.20 0 10 0 346.57 11.40 0 -10 0 323.47 14.20 0 -10 0 337.57 11.20 0 10 0 339.87 15.70 0 10 0 356.66 16.30 0 -10 0 330.37 13.00 0 10 1 -1.40 3.80 0 -10 -1 -4.30 2.70 0 -10 1 0.70 3.30 0 10 -1 6.40 4.00 0 -10 1 -1.20 3.70 0 -10 -1 1.20 3.60 0 -10 -1 -0.40 3.60 0 10 1 3.80 4.00 0 -10 1 4.70 3.70 0 -10 -1 -3.10 3.30 0 10 1 4.20 4.10 0 10 -1 7.10 4.20 0 10 -1 5.20 4.40 0 10 2 24.10 6.30 0 10 2 28.10 6.60 0 10 -2 34.00 5.00 0 -10 -2 24.30 6.00 0 -10 2 20.30 5.50 0 -10 2 24.80 6.40 0 10 -2 21.20 5.90 0 -10 -2 27.40 5.90 0 10 2 31.50 6.00 0 10 -2 30.80 5.60 0 -10 -2 33.30 5.80 0 10 2 25.60 5.90 0 10 -2 23.60 6.60 0 -10 2 33.70 6.10 0 10 -3 -0.50 3.40 0 10 3 3.60 5.30 0 10 3 -4.50 3.90 0 -10 3 -1.90 3.20 0 -10 3 -2.70 2.30 0 -10 3 0.60 4.40 0 10 3 3.90 3.50 0 -10 -3 0.70 3.20 0 -10 -3 6.00 5.00 0 -10 3 -1.20 3.60 0 -10 4 1087.49 28.60 0 10 -4 1117.79 29.20 0 -10 4 1169.08 33.80 0 10 4 1147.69 36.00 0 -10 -4 1153.78 36.50 0 10 4 1148.69 36.10 0 10 4 1162.68 32.30 0 -10 4 1154.88 35.60 0 -10 4 1201.48 36.50 0 10 -5 -0.50 3.90 0 10 5 -3.60 5.60 0 10 5 1.00 4.30 0 -10 5 1.50 5.60 0 10 5 -0.60 5.10 0 -10 -5 -2.30 4.30 0 -10 5 0.50 4.10 0 -10 6 319.57 22.10 0 -10 6 289.67 19.40 0 10 -6 308.77 17.80 0 -10 -6 283.47 20.70 0 10 6 297.97 21.60 0 10 6 306.17 18.40 0 10 6 283.47 20.90 0 10 7 -6.60 4.60 0 10 -7 4.60 6.60 0 -10 -7 7.90 7.50 0 -10 7 -2.60 7.50 0 10 7 0.80 8.20 0 -10 7 0.30 6.40 0 10 -8 142.59 16.40 0 10 8 167.68 18.20 0 10 8 173.38 23.90 0 10 8 154.88 22.60 0 -10 8 162.18 22.20 0 -10 -8 151.98 21.50 0 -10 8 180.58 24.40 0 -10 9 5.50 7.60 0 10 9 4.80 11.70 0 10 -9 0.80 8.80 0 10 9 14.40 10.60 0 -10 -9 21.10 9.10 0 -10 9 10.30 10.30 0 10 9 14.50 12.20 1 -10 0 31.00 5.80 1 10 0 23.00 5.10 1 10 0 9.10 6.40 1 -10 0 25.50 5.90 -1 10 0 23.50 5.40 1 10 0 37.00 3.40 -1 -10 0 23.80 4.70 -1 10 0 20.70 5.00 -1 -10 0 29.60 4.40 -1 10 0 18.50 5.40 1 10 0 38.40 4.60 -1 -10 0 24.00 6.40 1 -10 0 28.70 5.60 1 -10 0 39.30 4.80 1 10 -1 14.60 5.20 -1 10 1 14.20 5.30 1 -10 1 19.20 4.10 -1 -10 -1 20.70 5.20 -1 -10 -1 15.90 6.60 -1 -10 -1 24.00 4.70 -1 10 1 15.50 4.80 -1 10 1 18.20 5.30 1 10 -1 20.90 3.00 1 -10 1 20.20 5.20 1 10 -1 28.10 7.10 1 -10 1 23.40 5.60 1 10 1 23.40 4.60 -1 -10 1 19.90 5.90 -1 -10 1 21.10 3.70 -1 10 -1 17.40 5.20 1 10 1 38.90 7.80 1 -10 -1 13.10 4.80 -1 10 -1 15.70 4.00 1 10 1 19.70 4.90 -1 -10 1 27.50 5.90 -1 -10 1 20.80 5.60 1 -10 -1 19.60 4.10 -1 10 -1 19.60 3.30 -1 10 -1 15.10 5.50 1 10 -2 6.20 4.20 -1 10 2 6.70 4.70 1 10 -2 4.90 1.90 -1 10 2 2.80 4.10 1 -10 2 4.40 4.20 -1 10 2 1.50 3.80 -1 10 2 7.50 4.60 1 -10 2 5.70 4.10 -1 -10 -2 6.10 4.30 -1 -10 -2 6.60 3.20 -1 -10 -2 -5.40 3.30 1 -10 2 9.30 4.60 1 10 -2 5.10 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2 -10 2 694.33 19.80 2 -10 2 687.83 23.20 -2 10 2 712.03 23.70 2 10 -2 716.33 25.50 2 -10 2 696.83 20.00 -2 -10 2 643.44 23.70 2 10 2 712.93 16.90 -2 10 -2 673.63 23.20 2 -10 -2 709.63 18.50 -2 10 -2 690.93 19.90 2 10 2 635.04 22.90 2 10 2 703.93 24.60 2 -10 -2 647.64 21.70 -2 10 -2 715.93 24.30 -2 -10 2 663.53 24.30 2 -10 3 32.80 5.50 2 10 -3 30.60 7.90 -2 10 3 27.70 6.20 2 -10 3 26.40 6.70 -2 10 3 23.20 6.40 -2 -10 -3 29.70 7.70 2 -10 3 26.50 4.00 -2 10 3 15.70 6.40 2 10 3 28.00 7.20 -2 10 -3 19.80 7.00 2 10 3 27.30 8.30 -2 -10 3 15.10 6.00 -2 10 -3 19.20 6.40 -2 10 -3 26.70 5.90 2 10 3 31.60 4.90 -2 -10 3 40.70 8.90 2 -10 -3 29.70 6.10 2 -10 4 208.58 11.70 2 -10 4 188.48 10.50 2 -10 4 211.28 14.60 -2 10 4 185.68 14.40 -2 10 4 215.88 14.00 -2 10 4 189.48 13.90 2 10 -4 217.78 7.90 -2 -10 -4 241.78 16.70 2 10 -4 220.18 16.10 -2 -10 4 207.98 7.60 2 10 4 209.68 15.20 2 10 4 206.28 10.40 2 10 4 198.08 16.70 -2 10 -4 202.18 14.50 2 -10 -4 212.68 17.10 -2 -10 4 197.08 15.00 -2 -10 4 209.08 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312.47 17.80 0 11 4 304.97 15.40 0 11 -4 281.57 13.40 0 11 4 325.27 18.70 0 11 4 334.07 18.70 0 -11 4 276.47 12.90 0 -11 4 315.57 16.80 0 11 -5 0.80 4.00 0 11 5 -1.80 5.20 0 -11 5 -1.20 4.50 0 -11 -5 3.30 5.40 0 11 5 -8.20 4.20 0 -11 5 -4.60 4.70 0 11 6 11.50 7.90 0 -11 6 23.10 8.10 0 11 -6 23.80 7.20 0 -11 6 24.50 9.50 0 11 6 11.60 7.30 0 11 6 17.50 6.90 0 -11 -6 -0.60 6.00 0 -11 7 10.50 7.00 0 11 7 0.30 5.80 0 11 7 2.00 8.30 0 11 -7 -4.10 5.60 0 -11 7 -5.20 6.30 0 11 -8 35.40 10.70 0 -11 8 11.00 9.20 0 11 8 23.60 10.30 0 -11 8 19.90 10.50 0 11 8 42.70 14.60 0 -11 -8 24.90 10.90 0 11 8 26.20 10.70 1 -11 0 408.66 18.70 -1 11 0 443.76 17.20 1 -11 0 425.66 15.60 1 -11 0 411.26 13.00 1 11 0 390.96 12.80 1 11 0 431.76 18.20 -1 11 0 454.95 16.00 1 11 0 429.06 10.60 1 -11 0 441.46 15.50 -1 -11 0 447.26 13.50 -1 11 0 442.96 17.40 -1 -11 0 410.36 14.70 -1 -11 0 427.26 21.10 1 11 0 426.96 18.40 -1 11 1 622.84 19.30 1 11 -1 612.04 20.60 -1 -11 -1 615.64 19.30 1 -11 1 623.14 20.00 1 11 -1 629.14 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3.20 12.80 -4 35 -1 19.80 11.60 -4 35 -1 43.90 14.20 4 35 1 16.80 16.60 -4 35 -1 0.80 10.90 -4 35 2 15.20 12.90 -4 35 2 30.20 16.70 4 35 -2 17.30 14.80 -4 -35 -2 17.20 11.40 4 35 2 8.90 12.70 4 35 2 20.90 17.20 -4 35 -2 4.90 13.40 -4 35 -2 2.00 15.00 -4 35 -2 8.60 11.00 -4 -35 2 36.80 17.30 -5 -35 0 23.50 15.70 -5 35 0 3.80 12.20 -5 35 0 -0.90 18.60 0 36 0 23.60 11.50 0 -36 0 21.00 11.20 0 36 0 41.00 13.50 0 36 0 31.10 13.00 0 36 1 8.40 9.00 0 36 1 -3.00 8.90 0 36 -1 14.40 10.60 0 -36 -1 -1.60 9.10 0 -36 1 -2.60 8.30 0 36 -1 11.80 11.50 0 36 1 0.60 12.10 0 36 2 198.58 25.60 0 36 -2 206.18 23.10 0 36 -2 178.28 17.80 0 36 -2 161.58 21.10 0 36 2 202.78 30.10 0 36 2 172.28 18.10 0 -36 -2 159.48 22.50 0 36 2 244.48 34.30 0 -36 3 3.30 11.80 0 36 -3 13.60 10.20 0 36 3 6.40 14.70 0 36 -3 -3.60 9.00 0 36 3 11.20 10.50 0 36 3 -7.40 9.60 0 36 -3 0.60 9.00 0 36 -4 -1.10 9.10 0 -36 4 -10.60 11.30 0 36 4 21.00 14.60 1 -36 0 -0.50 9.90 -1 36 0 -1.40 10.30 1 36 0 9.10 10.80 -1 36 0 13.80 12.00 1 36 0 0.40 10.80 -1 36 0 2.40 9.70 -1 -36 0 4.30 10.40 1 36 -1 26.80 12.30 -1 -36 -1 28.10 12.50 -1 36 1 12.60 11.70 1 36 -1 19.20 12.00 1 -36 1 1.80 10.20 -1 36 1 18.30 12.90 -1 36 1 -8.50 8.60 -1 36 -1 7.10 10.50 -1 36 -1 7.40 10.20 -1 -36 1 13.90 11.70 1 36 1 19.90 11.00 1 -36 -1 6.60 10.60 1 36 1 11.10 9.40 -1 36 -1 -5.40 9.30 1 36 -2 11.50 11.00 -1 36 2 -6.10 8.50 1 -36 2 -13.20 9.40 1 36 -2 -1.60 9.80 -1 36 2 -13.50 9.60 -1 36 2 2.00 10.50 -1 36 -2 -1.90 9.80 -1 -36 2 -7.90 9.00 1 36 2 -2.40 9.70 -1 36 -2 -7.80 10.50 1 36 2 2.60 12.20 1 36 2 -5.90 8.60 -1 36 -2 3.10 8.40 1 -36 -2 14.30 11.30 1 36 2 -7.50 11.40 1 36 -3 13.00 12.70 1 36 -3 41.60 12.30 -1 36 3 66.19 20.90 -1 36 3 67.79 17.90 -1 36 -3 30.30 12.10 -1 36 -3 21.70 13.80 1 36 3 37.90 12.80 1 36 3 30.40 17.30 -1 -36 3 34.30 13.70 1 36 3 28.30 13.10 1 -36 4 18.30 12.10 -1 36 4 7.60 13.10 1 36 -4 9.90 11.10 -1 36 4 9.40 12.60 1 36 4 5.00 11.00 1 36 4 -8.80 18.10 -1 36 -4 -1.00 10.70 -1 -36 4 28.40 14.80 1 36 4 8.20 12.80 -1 36 -4 34.70 21.00 -2 36 0 278.87 27.10 -2 -36 0 299.17 27.50 2 36 0 341.77 29.20 -2 36 0 285.87 23.10 2 36 0 270.37 23.70 2 -36 0 356.46 22.20 2 -36 1 -6.60 9.50 -2 36 1 -8.40 10.70 -2 36 1 24.70 13.50 2 36 -1 21.10 11.60 -2 -36 -1 -9.80 10.10 -2 36 1 -11.40 10.50 2 36 -1 17.10 12.50 -2 36 1 -10.50 10.60 -2 36 -1 0.00 7.70 -2 36 -1 11.30 11.10 -2 36 -1 -8.40 9.80 2 36 1 2.20 10.10 2 36 1 -15.00 9.70 2 -36 -1 14.10 10.10 -2 -36 1 -0.30 11.40 -2 36 2 10.60 12.00 2 36 -2 22.60 12.80 -2 36 2 -2.60 9.90 2 -36 2 8.20 10.40 -2 36 2 -8.10 11.80 2 36 -2 41.80 16.10 2 36 2 4.40 14.40 2 36 2 15.10 14.30 -2 -36 2 8.40 11.60 -2 36 -2 10.00 12.40 2 -36 -2 -4.90 11.00 -2 36 -2 12.80 16.10 2 36 -3 -8.80 11.50 2 -36 3 1.70 10.10 -2 36 3 -2.80 11.80 -2 36 3 14.10 12.30 -2 36 3 -3.60 11.90 -2 -36 3 45.00 15.50 2 36 3 7.40 10.60 2 36 3 6.10 12.30 2 36 3 -4.80 11.50 -2 36 -3 7.70 10.40 -2 -36 -4 42.20 15.40 2 36 -4 41.60 12.90 -2 36 4 63.69 21.70 -2 36 4 45.10 15.90 2 -36 4 24.60 13.30 -2 36 -4 30.30 14.20 -2 -36 4 6.30 12.20 2 36 4 25.30 18.00 2 36 4 20.70 13.70 3 -36 0 11.10 11.90 -3 36 1 14.50 12.80 -3 36 1 -1.40 12.60 3 36 -1 -5.70 9.30 -3 36 1 -11.70 9.10 -3 -36 -1 17.00 12.70 3 36 -1 13.90 12.00 -3 36 1 16.20 13.40 3 -36 1 -0.90 9.70 -3 36 -1 1.70 9.90 3 36 1 -3.50 12.40 3 36 1 -4.60 11.10 -3 -36 1 1.40 11.00 -3 36 -1 -1.40 11.50 3 -36 2 17.20 10.40 -3 36 2 2.90 12.90 3 36 -2 12.80 14.20 -3 36 2 17.90 12.50 -3 36 2 -3.60 10.70 3 36 2 11.70 12.50 3 36 2 10.60 14.20 -3 36 -2 8.90 11.00 -3 36 -2 0.10 10.00 -3 -36 2 28.50 15.00 -3 36 3 32.60 16.90 3 36 -3 12.50 13.50 -3 36 3 10.40 13.30 3 -36 3 39.00 13.80 -3 36 -3 15.40 12.30 3 36 3 11.80 14.80 3 36 3 5.60 12.30 -3 36 -3 3.80 15.60 -3 -36 3 49.30 18.40 4 36 0 75.49 20.90 -4 36 0 76.99 18.40 -4 -36 0 92.79 19.60 -4 36 1 -3.50 11.60 -4 36 1 -2.20 11.20 4 36 -1 21.60 14.20 -4 -36 -1 1.20 12.30 -4 36 -1 15.80 11.10 4 36 1 25.70 16.90 -4 -36 1 0.60 13.40 4 36 1 -8.70 11.40 -4 36 -1 21.60 12.40 -4 36 2 138.49 25.30 4 36 -2 123.19 23.20 -4 -36 -2 187.58 28.60 -4 36 2 132.59 25.90 -4 36 2 132.49 22.80 -4 -36 2 134.29 24.30 -4 36 -2 142.89 21.50 -4 36 -2 139.69 26.30 4 36 2 155.08 21.00 0 -37 0 -16.70 9.30 0 37 0 -2.70 10.10 0 37 0 12.50 10.50 0 37 0 12.80 10.30 0 37 1 5.60 10.70 0 37 -1 16.00 11.80 0 37 -1 1.00 10.00 0 37 1 -6.20 10.10 0 -37 -1 -6.10 10.70 0 -37 1 10.10 16.50 0 37 1 -6.40 10.80 0 37 2 22.90 14.30 0 37 2 37.90 16.00 0 37 2 28.70 16.40 0 37 2 5.00 10.80 0 37 -2 15.70 13.80 0 -37 2 28.60 13.40 0 37 -2 50.29 12.50 0 37 -3 -5.30 10.20 0 37 3 -11.70 9.10 0 37 3 7.00 13.50 0 37 -3 -16.80 8.50 0 37 3 28.60 12.80 0 37 -3 13.10 10.90 0 -37 3 -6.00 10.20 0 37 4 -12.90 11.90 0 -37 4 38.70 15.40 0 37 4 31.90 16.10 0 37 -4 26.10 14.60 0 37 4 33.00 15.50 1 37 0 25.10 12.40 1 -37 0 14.50 10.90 1 37 0 51.19 15.70 -1 -37 0 44.00 14.40 -1 37 0 11.30 11.60 -1 37 0 27.50 12.70 -1 37 0 25.70 11.00 -1 -37 -1 128.59 20.80 1 37 -1 134.49 20.70 1 -37 1 164.38 19.30 1 37 -1 172.98 21.30 -1 37 1 124.89 18.50 -1 37 1 160.78 20.40 -1 37 1 141.99 23.40 1 37 1 134.99 22.70 -1 -37 1 196.28 22.30 1 -37 -1 154.68 18.70 -1 37 -1 143.59 19.60 -1 37 -1 148.09 22.20 1 37 1 145.59 21.00 -1 37 2 3.00 12.00 1 37 -2 0.80 9.10 1 -37 2 -12.20 10.10 -1 37 2 -0.70 10.90 1 37 -2 10.30 11.50 1 37 -2 -4.20 9.20 -1 37 2 4.90 11.10 1 37 2 1.30 10.50 1 37 2 12.30 10.80 -1 37 -2 -12.40 9.80 1 -37 -2 5.70 10.90 1 37 2 13.70 13.00 -1 37 -2 14.10 10.40 -1 -37 2 -3.50 10.20 1 37 -3 53.69 13.20 -1 37 3 127.69 22.30 1 -37 3 44.90 13.90 -1 37 3 77.89 17.30 1 37 -3 25.00 14.80 -1 37 3 42.80 18.60 1 37 3 69.79 20.90 -1 -37 3 76.69 17.30 1 37 3 43.30 13.90 -1 37 -3 28.90 15.50 1 37 3 57.89 17.60 -1 37 -3 23.40 12.80 1 37 3 73.59 21.30 -2 -37 0 -2.90 10.50 -2 37 0 1.70 10.60 -2 37 0 -13.00 9.90 2 37 0 8.60 11.40 2 37 0 -1.80 9.60 -2 37 0 -6.60 8.60 2 -37 0 -5.80 9.50 -2 -37 -1 13.80 13.30 -2 37 1 29.50 15.10 2 37 -1 -12.10 9.90 2 37 -1 11.30 11.20 -2 37 1 -1.70 10.10 -2 37 1 19.40 13.60 -2 37 1 17.40 11.80 2 -37 1 -0.50 10.30 -2 -37 1 -8.40 11.30 -2 37 -1 11.10 11.50 2 37 1 -12.40 9.70 2 -37 -1 7.30 11.00 -2 37 -1 -9.40 9.70 2 37 1 8.30 13.20 -2 37 -1 4.30 10.60 2 37 -2 33.90 15.00 2 -37 2 23.50 11.90 -2 37 2 18.90 15.00 -2 37 2 10.20 11.20 -2 37 2 20.10 15.00 2 37 -2 53.59 15.90 2 -37 -2 19.60 11.90 -2 37 -2 -2.00 11.10 -2 37 -2 9.10 10.50 2 37 2 11.00 11.20 2 37 2 16.90 12.60 -2 -37 2 27.80 15.30 -2 37 3 19.20 14.10 2 -37 3 27.40 13.40 -2 37 3 20.50 13.40 2 37 -3 20.30 12.70 -2 37 3 30.80 18.10 -2 -37 3 -15.30 9.70 2 37 3 14.60 16.60 2 -37 -3 -9.30 13.00 2 37 3 -4.00 10.30 -2 37 -3 5.70 10.90 3 37 0 2.60 12.90 -3 -37 0 -0.70 10.60 -3 37 0 -4.40 10.60 3 37 0 11.80 10.70 -3 37 0 25.10 13.30 3 37 -1 158.18 22.90 -3 37 1 121.19 19.10 -3 -37 -1 138.49 23.20 -3 37 1 152.48 25.30 -3 37 1 178.68 27.00 -3 37 1 144.69 21.40 3 37 -1 158.78 25.40 3 37 1 177.78 22.30 -3 -37 1 123.89 23.00 -3 37 -1 105.89 21.80 -3 37 -1 162.58 23.60 3 37 1 175.58 28.30 -3 37 2 27.60 14.60 3 37 -2 27.60 14.50 -3 37 2 19.30 14.10 -3 -37 2 53.19 16.60 3 37 2 87.79 21.60 -3 37 -2 56.39 14.90 4 37 0 -20.50 11.60 -4 37 0 0.80 10.20 -4 37 0 -24.40 11.10 -4 -37 -1 7.50 12.90 -4 37 1 25.20 14.20 -4 37 1 19.80 15.60 4 37 -1 -19.70 13.10 -4 37 -1 18.90 13.20 -4 37 -1 23.40 12.60 -4 -37 1 27.10 15.60 -4 37 -1 1.60 10.60 0 38 0 109.09 19.10 0 38 0 84.59 17.70 0 38 0 146.59 17.50 0 38 1 8.80 11.90 0 -38 1 -12.70 8.10 0 38 1 1.40 10.20 0 38 -1 15.40 10.40 0 38 -1 5.90 12.10 0 38 -2 27.00 12.40 0 -38 2 9.90 12.80 0 38 2 61.19 18.80 0 -38 -2 40.80 13.90 0 38 -2 25.00 15.00 0 38 2 38.70 16.00 0 38 2 43.00 14.40 0 38 -2 13.60 12.30 0 38 2 16.80 13.30 0 38 -3 12.60 10.60 0 38 -3 -25.00 10.60 0 38 -3 -10.20 13.30 0 38 3 -5.40 11.50 0 38 3 -30.80 10.30 0 -38 3 49.70 16.20 -1 38 0 8.50 11.80 -1 38 0 4.10 11.30 1 38 0 6.10 12.60 1 -38 0 -1.80 9.90 1 38 0 5.00 11.30 -1 -38 0 -12.90 8.80 -1 38 0 0.60 12.00 -1 38 1 -19.80 9.70 1 38 -1 18.90 11.80 -1 -38 -1 3.70 12.20 1 -38 1 -0.50 10.00 -1 38 1 -12.90 10.30 1 38 -1 -7.00 9.70 -1 38 1 35.20 14.70 1 -38 -1 6.90 10.30 -1 38 -1 12.40 9.30 -1 38 -1 24.70 12.20 1 38 1 -3.00 11.40 1 38 1 4.00 12.90 1 38 1 5.20 11.40 1 38 -2 6.10 10.60 1 -38 2 12.00 14.60 1 38 -2 -1.00 9.80 -1 38 2 7.10 12.60 -1 38 2 11.70 12.50 -1 38 2 2.80 14.30 1 38 -2 9.80 11.60 -1 -38 -2 16.80 13.70 1 -38 -2 9.80 12.80 1 38 2 2.80 10.80 1 38 2 -6.10 12.60 -1 -38 2 4.40 12.10 -1 38 -2 12.60 12.10 -1 38 -2 12.10 11.00 -1 38 -2 10.50 11.60 1 38 2 -5.70 10.40 1 38 -3 11.10 10.20 -1 38 3 -5.80 11.70 -1 38 3 16.10 13.80 1 38 -3 28.90 14.40 1 -38 3 5.60 11.60 1 38 3 8.00 12.80 -1 38 -3 4.10 14.90 1 38 3 18.00 13.80 1 38 3 12.80 18.60 -1 -38 3 25.90 13.40 1 38 3 10.00 13.20 -1 38 -3 -0.40 12.70 -2 38 0 29.10 13.10 -2 38 0 6.70 10.90 2 38 0 -3.30 10.60 -2 -38 0 -1.20 12.10 -2 38 0 -7.20 10.30 2 38 0 -7.40 11.00 2 -38 0 13.50 11.70 2 -38 1 21.00 12.00 2 38 -1 27.20 13.50 -2 38 1 21.40 13.00 2 38 -1 14.50 12.70 -2 -38 -1 28.90 15.40 -2 38 1 34.30 16.00 -2 38 1 26.50 12.30 2 38 1 28.70 13.10 -2 38 -1 17.70 13.90 2 38 1 24.20 15.80 -2 -38 1 38.50 16.40 2 -38 -1 25.70 12.50 -2 38 -1 39.30 12.50 -2 38 2 23.50 17.00 -2 38 2 19.70 11.20 -2 38 2 37.40 15.40 -2 -38 -2 20.00 14.50 2 38 -2 6.80 13.00 2 -38 2 28.90 14.00 2 38 -2 30.30 13.40 -2 38 -2 69.09 15.50 -2 -38 2 24.90 14.20 2 38 2 25.50 16.20 2 -38 -2 15.40 14.10 2 38 2 19.60 12.50 -2 38 3 8.40 12.70 2 38 -3 12.10 13.00 2 38 3 15.70 15.00 -2 38 -3 2.10 12.00 -2 -38 3 5.60 13.20 2 -38 -3 -2.00 13.20 -3 38 0 -10.80 10.50 3 38 0 0.70 11.20 -3 -38 0 2.30 13.40 3 38 0 24.30 14.60 3 38 -1 7.80 13.90 3 38 -1 9.00 11.60 -3 -38 -1 -12.20 13.10 -3 38 1 17.60 18.60 -3 -38 1 15.50 14.90 -3 38 -1 -0.20 14.30 -3 38 -1 -18.70 9.10 -3 38 -1 1.60 13.40 3 38 1 4.30 13.10 3 38 1 19.10 11.70 -3 38 2 -1.70 13.40 -3 38 2 13.90 13.00 -3 -38 -2 17.30 14.60 3 38 -2 -0.90 11.80 -3 38 2 9.30 15.50 -3 38 -2 12.30 13.50 -3 38 -2 -14.00 10.70 3 38 2 8.50 13.70 3 38 2 -7.70 11.60 0 39 0 1.70 11.20 0 39 0 5.90 11.50 0 -39 0 -0.10 12.20 0 39 0 2.70 10.80 0 39 1 -0.20 11.50 0 -39 1 -5.30 10.20 0 39 -1 0.60 12.00 0 39 1 0.00 11.40 0 -39 -1 -9.40 11.50 0 39 1 19.70 12.60 0 39 -1 8.50 9.90 0 39 2 23.30 17.80 0 39 -2 72.69 15.30 0 39 2 113.89 21.30 0 39 2 54.89 17.40 0 -39 -2 103.89 19.10 0 -39 2 51.89 15.10 0 39 -2 62.49 15.80 0 39 -2 64.99 19.00 0 39 2 62.29 16.00 0 -39 3 47.20 16.10 1 39 0 11.40 12.20 -1 -39 0 79.99 20.20 1 39 0 0.70 11.40 -1 39 0 10.30 10.90 -1 39 0 15.30 11.00 -1 39 0 10.30 10.80 1 -39 0 -2.70 11.30 1 39 -1 68.99 17.10 -1 -39 -1 74.39 18.00 -1 39 1 62.19 16.60 -1 39 1 45.40 16.70 1 -39 1 38.20 14.40 -1 39 1 38.10 16.70 -1 39 -1 41.00 13.10 1 39 1 72.69 17.30 1 -39 -1 70.39 16.00 -1 -39 1 58.39 17.20 -1 39 -1 40.80 16.10 1 39 1 21.90 17.10 1 39 1 51.59 17.00 -1 39 2 -18.90 11.40 1 39 -2 48.30 19.50 -1 -39 -2 1.40 12.30 1 -39 2 -2.90 11.50 1 39 -2 -5.50 10.30 1 39 -2 14.30 13.20 -1 39 2 -1.80 11.20 -1 39 2 14.30 15.00 -1 39 2 18.10 15.60 1 39 2 35.40 14.00 1 39 2 -8.00 12.90 -1 39 -2 -13.70 12.80 1 -39 -2 26.80 15.00 -1 -39 2 -6.30 12.80 2 39 0 19.90 13.80 -2 39 0 12.00 11.20 -2 39 0 1.50 10.50 -2 -39 0 12.70 12.60 2 -39 0 -14.20 11.60 -2 39 0 -2.70 10.60 2 39 0 -4.00 12.70 -2 39 1 -8.40 10.80 2 39 -1 8.90 10.70 -2 -39 -1 -13.20 12.00 -2 39 1 19.10 14.40 -2 39 1 4.90 11.90 2 39 -1 7.60 12.70 2 -39 -1 -3.50 12.10 -2 39 -1 -5.10 11.30 2 39 1 1.70 11.30 -2 -39 1 5.10 14.30 2 39 1 12.80 13.50 -2 39 2 6.40 16.50 2 -39 2 32.90 15.60 2 39 -2 40.90 14.70 -2 -39 -2 44.40 15.20 -2 39 2 86.09 18.50 2 39 -2 40.70 14.30 -2 39 -2 65.49 15.20 2 39 2 33.10 15.40 2 39 2 72.69 17.90 -2 -39 2 66.19 18.10 -2 39 -2 12.50 15.50 2 -39 -2 11.90 15.10 3 39 0 -18.60 10.70 -3 -39 0 -7.80 13.10 -3 39 0 11.80 15.80 -3 39 0 13.70 12.70 3 39 0 3.10 13.20 0 -40 0 212.58 23.30 0 40 0 153.18 23.50 0 40 0 212.28 22.90 0 -40 1 -21.80 10.10 0 40 1 -7.10 11.00 0 40 1 11.20 13.00 0 40 -1 7.40 12.90 0 40 -1 12.20 11.50 0 -40 -1 12.00 13.40 0 40 1 45.90 15.40 0 40 -2 362.16 41.90 0 40 -2 396.36 28.80 0 40 2 385.36 34.30 0 -40 2 399.36 30.80 0 40 -2 414.06 27.80 0 40 2 533.25 33.30 0 40 2 430.46 36.30 0 -40 -2 422.96 33.90 1 -40 0 25.10 13.00 -1 40 0 -8.90 9.80 1 40 0 71.19 16.60 -1 -40 0 -2.90 12.10 -1 40 0 13.90 12.80 1 40 0 3.90 12.90 -1 -40 -1 -21.40 11.90 1 40 -1 23.20 12.80 1 40 -1 2.40 10.90 -1 40 1 -14.90 11.30 -1 40 1 -3.50 12.70 1 40 1 41.70 14.40 -1 -40 1 24.00 15.30 1 -40 -1 5.50 12.70 1 40 1 4.90 12.50 -1 40 -1 -3.30 11.00 1 -40 2 13.30 12.90 2 40 0 554.94 40.70 -2 -40 0 558.44 38.60 2 -40 0 528.25 30.30 -2 40 0 515.25 38.20 2 40 0 578.14 38.20 -2 40 0 534.85 33.10 -2 -40 -1 -18.80 12.20 -2 40 1 -3.00 12.90 2 40 -1 -14.40 10.50 -2 40 1 22.50 15.50 -2 40 1 -1.60 11.10 2 40 -1 5.70 12.60 2 -40 1 -8.70 12.80 2 40 1 1.70 12.70 -2 40 -1 29.00 14.50 2 -40 -1 -7.50 15.10 2 40 1 20.10 14.30 -2 -40 1 7.30 14.00 -2 40 -1 -3.70 11.60 0 41 0 -4.50 12.70 0 -41 0 -2.50 12.60 0 41 0 23.90 13.00 0 0 0 0.00 0.00 _computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)' ; _shelx_hkl_checksum 68608 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y+1/2, z' '-x, y+1/2, -z+1/2' 'x+1/2, -y, -z+1/2' '-x, -y, -z' 'x-1/2, y-1/2, -z' 'x, -y-1/2, z-1/2' '-x-1/2, y, z-1/2' 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 Cu01 Cu 0.500000 0.500000 0.000000 0.0154(3) Uani 0.781(11) 2 d S T P A 1 Cl3 Cl 0.4913(3) 0.75250(5) 0.4296(3) 0.0277(4) Uani 1 1 d . . . . . Cl2 Cl 0.5452(3) 0.57086(5) -0.0161(3) 0.0270(4) Uani 1 1 d . . . . . Cl1 Cl 0.2776(4) 0.51126(6) 0.2699(3) 0.0459(7) Uani 1 1 d . . . . . N1 N 0.5222(10) 0.56920(17) 0.5292(9) 0.0280(15) Uani 1 1 d . . . . . H1A H 0.455969 0.556200 0.440754 0.034 Uiso 1 1 calc GR . . . . H1B H 0.478105 0.562489 0.642301 0.034 Uiso 1 1 calc GR . . . . H1C H 0.639204 0.560880 0.520840 0.034 Uiso 1 1 calc GR . . . . C1 C 0.5116(11) 0.61462(19) 0.5026(11) 0.0222(14) Uani 1 1 d . . . . . C2 C 0.6263(11) 0.6393(2) 0.6056(11) 0.0246(16) Uani 1 1 d . . . . . H2 H 0.707240 0.627201 0.691769 0.030 Uiso 1 1 calc R . . . . C5 C 0.3832(11) 0.6739(2) 0.3559(10) 0.0225(16) Uani 1 1 d . . . . . H5 H 0.300752 0.685935 0.270931 0.027 Uiso 1 1 calc R . . . . C4 C 0.4975(10) 0.69880(19) 0.4576(8) 0.0178(14) Uani 1 1 d . . . . . C3 C 0.6207(10) 0.6824(2) 0.5801(10) 0.0234(16) Uani 1 1 d . . . . . H3 H 0.700387 0.700078 0.645994 0.028 Uiso 1 1 calc R . . . . C6 C 0.3906(10) 0.6308(2) 0.3799(11) 0.0238(16) Uani 1 1 d . . . . . H6 H 0.312911 0.612978 0.311971 0.029 Uiso 1 1 calc R . . . . In1 In 0.500000 0.500000 0.000000 0.0154(3) Uani 0.219(11) 2 d S T P A 2 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 Cu01 0.0186(5) 0.0105(5) 0.0170(5) -0.0001(4) 0.0003(4) 0.0000(4) Cl3 0.0398(10) 0.0133(7) 0.0302(9) 0.0051(7) -0.0022(9) 0.0018(8) Cl2 0.0354(10) 0.0213(8) 0.0243(9) -0.0045(7) -0.0023(8) 0.0084(7) Cl1 0.0622(16) 0.0249(9) 0.0507(14) -0.0028(10) -0.0347(13) 0.0107(10) N1 0.044(4) 0.013(3) 0.027(4) 0.002(2) 0.006(3) 0.000(3) C1 0.031(4) 0.013(3) 0.023(3) -0.002(3) 0.005(4) 0.003(3) C2 0.036(4) 0.018(3) 0.020(4) 0.003(3) -0.003(3) 0.006(3) C5 0.031(4) 0.020(3) 0.016(3) 0.005(3) -0.001(3) 0.002(3) C4 0.029(4) 0.016(3) 0.008(3) 0.002(2) 0.000(3) 0.001(3) C3 0.026(4) 0.025(4) 0.019(4) -0.003(3) -0.003(3) -0.002(3) C6 0.026(4) 0.020(4) 0.026(4) -0.003(3) 0.001(3) -0.003(3) In1 0.0186(5) 0.0105(5) 0.0170(5) -0.0001(4) 0.0003(4) 0.0000(4) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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' In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl2 Cu01 Cl2 180.0 . 5_665 ? Cl2 Cu01 Cl1 93.06(6) 5_665 8_655 ? Cl2 Cu01 Cl1 90.40(7) . 5_665 ? Cl2 Cu01 Cl1 89.60(6) 5_665 5_665 ? Cl2 Cu01 Cl1 90.40(6) 5_665 . ? Cl2 Cu01 Cl1 93.06(6) . 4_565 ? Cl2 Cu01 Cl1 86.94(6) . 8_655 ? Cl2 Cu01 Cl1 89.60(6) . . ? Cl2 Cu01 Cl1 86.94(6) 5_665 4_565 ? Cl1 Cu01 Cl1 92.118(16) 5_665 8_655 ? Cl1 Cu01 Cl1 87.882(16) 5_665 4_565 ? Cl1 Cu01 Cl1 180.00(8) 8_655 4_565 ? Cl1 Cu01 Cl1 87.882(16) . 8_655 ? Cl1 Cu01 Cl1 92.118(16) . 4_565 ? Cl1 Cu01 Cl1 180.00(9) . 5_665 ? Cu01 Cl1 Cu01 160.85(9) . 4_465 ? H1A N1 H1B 109.5 . . ? H1A N1 H1C 109.5 . . ? H1B N1 H1C 109.5 . . ? C1 N1 H1A 109.5 . . ? C1 N1 H1B 109.5 . . ? C1 N1 H1C 109.5 . . ? C2 C1 N1 117.6(7) . . ? C6 C1 N1 119.8(7) . . ? C6 C1 C2 122.6(6) . . ? C1 C2 H2 120.7 . . ? C1 C2 C3 118.5(7) . . ? C3 C2 H2 120.7 . . ? C4 C5 H5 120.6 . . ? C4 C5 C6 118.9(7) . . ? C6 C5 H5 120.6 . . ? C5 C4 Cl3 119.8(5) . . ? C5 C4 C3 122.0(6) . . ? C3 C4 Cl3 118.2(5) . . ? C2 C3 H3 120.5 . . ? C4 C3 C2 119.0(7) . . ? C4 C3 H3 120.5 . . ? C1 C6 C5 118.9(7) . . ? C1 C6 H6 120.5 . . ? C5 C6 H6 120.5 . . ? Cl2 In1 Cl2 180.0 . 5_665 ? Cl2 In1 Cl1 90.40(6) 5_665 . ? Cl2 In1 Cl1 93.06(6) 5_665 8_655 ? Cl2 In1 Cl1 90.40(7) . 5_665 ? Cl2 In1 Cl1 86.94(6) 5_665 4_565 ? Cl2 In1 Cl1 89.60(6) 5_665 5_665 ? Cl2 In1 Cl1 89.60(6) . . ? Cl2 In1 Cl1 93.06(6) . 4_565 ? Cl2 In1 Cl1 86.94(6) . 8_655 ? Cl1 In1 Cl1 92.118(16) 5_665 8_655 ? Cl1 In1 Cl1 87.882(16) . 8_655 ? Cl1 In1 Cl1 180.00(8) 8_655 4_565 ? Cl1 In1 Cl1 87.882(16) 5_665 4_565 ? Cl1 In1 Cl1 180.00(9) . 5_665 ? Cl1 In1 Cl1 92.118(16) . 4_565 ? 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 Cu01 Cl2 2.3044(18) . ? Cu01 Cl2 2.3044(18) 5_665 ? Cu01 Cl1 2.586(3) . ? Cu01 Cl1 2.586(3) 5_665 ? Cu01 Cl1 2.676(3) 4_565 ? Cu01 Cl1 2.676(3) 8_655 ? Cl3 C4 1.738(6) . ? Cl2 In1 2.3044(18) . ? Cl1 In1 2.586(3) . ? N1 H1A 0.9100 . ? N1 H1B 0.9100 . ? N1 H1C 0.9100 . ? N1 C1 1.474(8) . ? C1 C2 1.382(11) . ? C1 C6 1.367(11) . ? C2 H2 0.9500 . ? C2 C3 1.398(10) . ? C5 H5 0.9500 . ? C5 C4 1.379(10) . ? C5 C6 1.399(10) . ? C4 C3 1.380(10) . ? C3 H3 0.9500 . ? C6 H6 0.9500 . ?