#------------------------------------------------------------------------------ #$Date: 2020-08-27 04:48:03 +0300 (Thu, 27 Aug 2020) $ #$Revision: 255678 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/70/52/7705277.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_7705277 loop_ _publ_author_name 'Kumari, Sheela' 'Sethuraman, Muthuramalingam' 'Dhara, Ashish Kumar' 'Singh, Udai P.' 'Mayilmurugan, Ramasamy' 'Ghosh, Kaushik' _publ_section_title ; Cu(I) Complexes Obtained via Spontaneous Reduction of Cu(II) Complexes Supported by Designed Bidentate Ligands: Bioinspired Cu(I) Based Catalysts for Aromatic Hydroxylation ; _journal_name_full 'Dalton Transactions' _journal_paper_doi 10.1039/D0DT02413A _journal_year 2020 _chemical_formula_moiety 'C48 H38 Cu N6, Cl O4' _chemical_formula_sum 'C48 H38 Cl Cu N6 O4' _chemical_formula_weight 861.84 _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_Hall '-P 2yn' _space_group_name_H-M_alt 'P 1 21/n 1' _atom_sites_solution_hydrogens geom _audit_creation_method SHELXL-2017/1 _audit_update_record ; 2020-06-06 deposited with the CCDC. 2020-08-26 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 97.754(3) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 12.3221(3) _cell_length_b 18.2014(6) _cell_length_c 18.6062(6) _cell_measurement_reflns_used 11883 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.7360 _cell_measurement_theta_min 3.5000 _cell_volume 4134.8(2) _computing_structure_refinement 'SHELXL-2017/1 (Sheldrick, 2017)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 15.9853 _diffrn_measured_fraction_theta_full 0.998 _diffrn_measured_fraction_theta_max 0.908 _diffrn_measurement_device_type 'Xcalibur, Sapphire3' _diffrn_measurement_method '\w scans' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0398 _diffrn_reflns_av_unetI/netI 0.0381 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.908 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_number 61965 _diffrn_reflns_point_group_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.908 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 29.539 _diffrn_reflns_theta_min 3.337 _diffrn_source 'fine-focus sealed X-ray tube' _exptl_absorpt_coefficient_mu 0.646 _exptl_absorpt_correction_T_max 0.862 _exptl_absorpt_correction_T_min 0.862 _exptl_absorpt_correction_type multi-scan _exptl_crystal_colour red _exptl_crystal_density_diffrn 1.385 _exptl_crystal_description none _exptl_crystal_F_000 1784 _exptl_crystal_size_max .23 _exptl_crystal_size_mid .23 _exptl_crystal_size_min .23 _refine_diff_density_max 0.315 _refine_diff_density_min -0.377 _refine_diff_density_rms 0.049 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.016 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 541 _refine_ls_number_reflns 10504 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.016 _refine_ls_R_factor_all 0.0823 _refine_ls_R_factor_gt 0.0507 _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^)+(0.0478P)^2^+2.2437P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1107 _refine_ls_wR_factor_ref 0.1241 _reflns_Friedel_coverage 0.000 _reflns_number_gt 7380 _reflns_number_total 11564 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file d0dt02413a2.cif _cod_data_source_block shelx _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 7705277 _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_min 0.862 _shelx_estimated_absorpt_t_max 0.862 _shelx_res_file ; TITL shelxt_a.res in P2(1)/n shelx.res created by SHELXL-2017/1 at 11:15:40 on 15-Mar-2018 CELL 0.71073 12.3221 18.2014 18.6062 90.000 97.754 90.000 ZERR 4.00 0.0003 0.0006 0.0006 0.000 0.003 0.000 LATT 1 SYMM 1/2 - X, 1/2 + Y, 1/2 - Z SFAC C H N O CL CU UNIT 192 152 24 16 4 4 MERG 2 FMAP 2 PLAN 20 ACTA BOND $H LIST 6 L.S. 10 TEMP 20.00 WGHT 0.047800 2.243700 FVAR 3.12992 C1 1 0.591094 0.162722 0.492651 11.00000 0.03631 0.03190 = 0.05728 -0.00345 0.01254 -0.00489 C2 1 0.510565 0.175495 0.434550 11.00000 0.04817 0.04489 = 0.07297 -0.00261 -0.00180 -0.01093 AFIX 43 H014 2 0.526060 0.204616 0.396142 11.00000 -1.20000 AFIX 0 C3 1 0.566963 0.117315 0.548195 11.00000 0.05091 0.05221 = 0.06846 0.00373 0.01964 -0.00748 AFIX 43 H00X 2 0.620611 0.106911 0.586980 11.00000 -1.20000 AFIX 0 C4 1 0.462907 0.087303 0.546109 11.00000 0.06747 0.06186 = 0.10451 0.00748 0.04136 -0.01515 AFIX 43 H01C 2 0.446854 0.057123 0.583608 11.00000 -1.20000 AFIX 0 C5 1 0.384191 0.102140 0.488963 11.00000 0.04834 0.06129 = 0.14302 -0.00880 0.02164 -0.01950 AFIX 43 H01J 2 0.314288 0.082617 0.488147 11.00000 -1.20000 AFIX 0 C6 1 0.407262 0.145304 0.433156 11.00000 0.04829 0.05918 = 0.11539 -0.00739 -0.01044 -0.01522 AFIX 43 H01K 2 0.353523 0.154483 0.394088 11.00000 -1.20000 AFIX 0 C7 1 0.701529 0.195483 0.495439 11.00000 0.03339 0.03731 = 0.04127 0.00007 0.00709 -0.00225 C8 1 0.796287 0.151645 0.529383 11.00000 0.03789 0.04709 = 0.05056 0.01392 0.01286 0.00104 C9 1 0.809338 0.079741 0.509107 11.00000 0.05576 0.04864 = 0.07787 0.01169 0.02260 0.00900 AFIX 43 H015 2 0.758551 0.058233 0.473829 11.00000 -1.20000 AFIX 0 C10 1 0.897912 0.039682 0.541240 11.00000 0.08122 0.07113 = 0.09948 0.03503 0.04308 0.03640 AFIX 43 H01L 2 0.906651 -0.008908 0.527667 11.00000 -1.20000 AFIX 0 C11 1 0.972998 0.071287 0.593073 11.00000 0.06610 0.13982 = 0.08646 0.06470 0.02627 0.04570 AFIX 43 H01N 2 1.033393 0.044389 0.613809 11.00000 -1.20000 AFIX 0 C12 1 0.959632 0.141837 0.614358 11.00000 0.05575 0.13521 = 0.06223 0.04436 -0.00185 0.00822 AFIX 43 H01O 2 1.010557 0.162624 0.650023 11.00000 -1.20000 AFIX 0 C13 1 0.871451 0.182753 0.583610 11.00000 0.05230 0.07401 = 0.04893 0.01728 0.00174 -0.00390 AFIX 43 H018 2 0.862090 0.230718 0.598868 11.00000 -1.20000 AFIX 0 C14 1 0.882129 0.242127 0.423725 11.00000 0.03466 0.03076 = 0.04817 0.00390 0.01317 0.00187 C15 1 0.840941 0.209811 0.359052 11.00000 0.05387 0.04375 = 0.05094 0.00033 0.01205 0.00207 AFIX 43 H00Q 2 0.767963 0.216762 0.339928 11.00000 -1.20000 AFIX 0 C16 1 0.907767 0.167180 0.322645 11.00000 0.08889 0.05362 = 0.07249 -0.01555 0.03306 -0.00279 AFIX 43 H01D 2 0.879927 0.145399 0.278798 11.00000 -1.20000 AFIX 0 C17 1 1.015627 0.156634 0.350838 11.00000 0.08041 0.05306 = 0.11713 -0.01169 0.05602 0.01039 AFIX 43 H01M 2 1.060687 0.127802 0.326080 11.00000 -1.20000 AFIX 0 C18 1 1.056613 0.188660 0.415451 11.00000 0.04079 0.05943 = 0.12272 0.00612 0.02893 0.01185 AFIX 43 H01H 2 1.129536 0.181270 0.434466 11.00000 -1.20000 AFIX 0 C19 1 0.990631 0.231851 0.452652 11.00000 0.03298 0.04687 = 0.07167 0.00429 0.01271 0.00286 AFIX 43 H00S 2 1.018660 0.253678 0.496438 11.00000 -1.20000 AFIX 0 C20 1 0.818283 0.364136 0.453117 11.00000 0.02815 0.03492 = 0.03130 -0.00152 0.00290 -0.00287 C21 1 0.911354 0.397531 0.432195 11.00000 0.03390 0.04204 = 0.05954 0.00183 0.01704 -0.00247 AFIX 43 H00I 2 0.970890 0.369342 0.422968 11.00000 -1.20000 AFIX 0 C22 1 0.913321 0.472192 0.425552 11.00000 0.04459 0.04552 = 0.05963 0.00117 0.01497 -0.01339 AFIX 43 H00P 2 0.973963 0.495315 0.410890 11.00000 -1.20000 AFIX 0 C23 1 0.825238 0.513116 0.440630 11.00000 0.05625 0.03238 = 0.06851 -0.00328 0.01419 -0.00652 AFIX 43 H00T 2 0.825520 0.564075 0.437018 11.00000 -1.20000 AFIX 0 C24 1 0.737821 0.476920 0.460953 11.00000 0.04510 0.03717 = 0.06501 -0.00870 0.01470 0.00099 AFIX 43 H00R 2 0.678258 0.504609 0.471025 11.00000 -1.20000 AFIX 0 C25 1 0.478705 0.425548 0.335152 11.00000 0.02843 0.03839 = 0.03763 0.00015 0.00476 -0.00319 C26 1 0.579823 0.425152 0.300417 11.00000 0.02799 0.04832 = 0.03440 0.00510 0.00383 -0.00105 C27 1 0.630937 0.360183 0.286478 11.00000 0.03915 0.05368 = 0.04122 0.00770 0.01045 0.00394 AFIX 43 H00J 2 0.603001 0.315590 0.300087 11.00000 -1.20000 AFIX 0 C28 1 0.723987 0.361600 0.252153 11.00000 0.04908 0.08183 = 0.05730 0.01356 0.02058 0.02186 AFIX 43 H012 2 0.757750 0.317733 0.242287 11.00000 -1.20000 AFIX 0 C29 1 0.766590 0.426742 0.232674 11.00000 0.03559 0.11144 = 0.06768 0.02572 0.02146 0.00561 AFIX 43 H019 2 0.829639 0.427066 0.210263 11.00000 -1.20000 AFIX 0 C30 1 0.716619 0.491684 0.246083 11.00000 0.04805 0.08192 = 0.08117 0.02001 0.02225 -0.01478 AFIX 43 H01B 2 0.745996 0.536053 0.233124 11.00000 -1.20000 AFIX 0 C31 1 0.622489 0.491024 0.278904 11.00000 0.04513 0.05334 = 0.06828 0.00970 0.01861 -0.00629 AFIX 43 H011 2 0.587429 0.535000 0.286653 11.00000 -1.20000 AFIX 0 C32 1 0.393279 0.481295 0.311064 11.00000 0.03260 0.03495 = 0.04948 0.00732 0.01271 0.00079 C33 1 0.364364 0.532995 0.359459 11.00000 0.05547 0.04315 = 0.05807 -0.00351 0.01182 0.00038 AFIX 43 H00W 2 0.399372 0.533677 0.406974 11.00000 -1.20000 AFIX 0 C34 1 0.283118 0.583797 0.337032 11.00000 0.06944 0.04207 = 0.09068 -0.00126 0.02836 0.01579 AFIX 43 H016 2 0.263462 0.618523 0.369597 11.00000 -1.20000 AFIX 0 C35 1 0.231814 0.583033 0.267254 11.00000 0.05305 0.05855 = 0.09901 0.02816 0.01880 0.02079 AFIX 43 H017 2 0.177139 0.617140 0.252472 11.00000 -1.20000 AFIX 0 C36 1 0.260622 0.532183 0.218947 11.00000 0.05136 0.07135 = 0.06143 0.02095 0.00550 0.01296 AFIX 43 H01A 2 0.225256 0.531631 0.171521 11.00000 -1.20000 AFIX 0 C37 1 0.342151 0.481766 0.240679 11.00000 0.04735 0.05457 = 0.04495 0.00860 0.01251 0.00929 AFIX 43 H00V 2 0.362596 0.447941 0.207529 11.00000 -1.20000 AFIX 0 C38 1 0.275490 0.356507 0.353875 11.00000 0.02824 0.04151 = 0.03803 0.00362 0.00647 -0.00433 C39 1 0.182074 0.398984 0.352037 11.00000 0.02934 0.05868 = 0.04388 -0.00190 0.00880 0.00261 AFIX 43 H00O 2 0.177838 0.434936 0.387066 11.00000 -1.20000 AFIX 0 C40 1 0.095631 0.387946 0.298386 11.00000 0.02975 0.09137 = 0.05568 0.00969 0.00399 0.00211 AFIX 43 H013 2 0.032497 0.416146 0.297323 11.00000 -1.20000 AFIX 0 C41 1 0.102260 0.335479 0.246455 11.00000 0.04580 0.10028 = 0.05047 -0.00359 -0.00567 -0.01690 AFIX 43 H01E 2 0.043756 0.328329 0.209993 11.00000 -1.20000 AFIX 0 C42 1 0.195153 0.293302 0.248020 11.00000 0.07180 0.06969 = 0.05834 -0.02127 0.00547 -0.01789 AFIX 43 H01F 2 0.199167 0.257734 0.212592 11.00000 -1.20000 AFIX 0 C43 1 0.282219 0.303447 0.301739 11.00000 0.04570 0.04571 = 0.05816 -0.00518 0.00915 -0.00215 AFIX 43 H43 2 0.344939 0.274817 0.302867 11.00000 -1.20000 AFIX 0 C44 1 0.369231 0.337356 0.476927 11.00000 0.03054 0.02800 = 0.03772 -0.00206 0.01027 0.00045 C45 1 0.273422 0.312282 0.501238 11.00000 0.03013 0.04909 = 0.05100 0.00481 0.01340 0.00001 AFIX 43 H00M 2 0.206862 0.314119 0.471054 11.00000 -1.20000 AFIX 0 C46 1 0.278988 0.285100 0.569836 11.00000 0.04243 0.06342 = 0.05686 0.01051 0.02228 -0.00275 AFIX 43 H00Y 2 0.215893 0.268590 0.587074 11.00000 -1.20000 AFIX 0 C47 1 0.378060 0.282161 0.613433 11.00000 0.05737 0.07067 = 0.04378 0.01223 0.01744 0.00119 AFIX 43 H00Z 2 0.383173 0.264184 0.660557 11.00000 -1.20000 AFIX 0 C48 1 0.468766 0.306254 0.585918 11.00000 0.04186 0.06547 = 0.04134 0.00561 0.00495 0.00172 AFIX 43 H00N 2 0.536016 0.303161 0.615203 11.00000 -1.20000 AFIX 0 N1 3 0.471292 0.376702 0.385022 11.00000 0.02481 0.03878 = 0.03969 0.00207 0.00970 -0.00087 N2 3 0.367417 0.369383 0.409104 11.00000 0.02236 0.04455 = 0.03963 0.00439 0.00756 -0.00151 N4 3 0.466565 0.334291 0.518730 11.00000 0.03171 0.04184 = 0.03716 0.00120 0.00793 -0.00153 N5 3 0.732261 0.403109 0.467403 11.00000 0.03109 0.03433 = 0.04232 -0.00598 0.00724 -0.00325 N6 3 0.706980 0.260879 0.468371 11.00000 0.02510 0.03489 = 0.04282 0.00004 0.00731 -0.00250 N7 3 0.812402 0.287862 0.460849 11.00000 0.02609 0.03336 = 0.04454 0.00162 0.01010 -0.00159 O1 4 0.539371 0.081458 0.223977 11.00000 0.11709 0.07118 = 0.25403 0.02032 0.08687 0.01742 O2 4 0.658549 0.176927 0.214431 11.00000 0.06011 0.15241 = 0.13230 -0.01602 0.01504 -0.02436 O3 4 0.479762 0.201750 0.234455 11.00000 0.09729 0.06370 = 0.15128 -0.02795 0.06875 -0.00155 O4 4 0.517994 0.154515 0.125633 11.00000 0.14182 0.17353 = 0.10325 -0.04942 -0.02757 0.05369 CL02 5 0.549263 0.154210 0.200679 11.00000 0.04950 0.06150 = 0.08890 -0.01437 0.01930 0.00046 CU 6 0.595420 0.346660 0.468044 11.00000 0.02512 0.04612 = 0.05280 0.00652 0.00785 -0.00006 HKLF 4 REM shelxt_a.res in P2(1)/n REM R1 = 0.0507 for 7380 Fo > 4sig(Fo) and 0.0823 for all 10504 data REM 541 parameters refined using 0 restraints END WGHT 0.0478 2.2435 REM Highest difference peak 0.315, deepest hole -0.377, 1-sigma level 0.049 Q1 1 0.4968 0.1120 0.1682 11.00000 0.05 0.31 Q2 1 0.5661 0.1254 0.2620 11.00000 0.05 0.31 Q3 1 0.4411 -0.0349 0.6553 11.00000 0.05 0.30 Q4 1 0.6277 0.1550 0.2612 11.00000 0.05 0.29 Q5 1 0.6017 0.2145 0.1595 11.00000 0.05 0.26 Q6 1 0.5440 0.2065 0.1431 11.00000 0.05 0.25 Q7 1 0.6560 0.3002 0.4844 11.00000 0.05 0.25 Q8 1 0.5463 0.1759 0.2616 11.00000 0.05 0.23 Q9 1 0.5342 0.4265 0.3188 11.00000 0.05 0.23 Q10 1 0.5322 0.1565 0.1126 11.00000 0.05 0.22 Q11 1 0.6050 0.4567 0.2917 11.00000 0.05 0.22 Q12 1 0.5968 0.3197 0.4195 11.00000 0.05 0.22 Q13 1 0.8182 0.3241 0.4579 11.00000 0.05 0.22 Q14 1 0.2431 0.3958 0.3419 11.00000 0.05 0.21 Q15 1 0.5651 0.4007 0.4626 11.00000 0.05 0.21 Q16 1 0.3618 0.3724 0.4481 11.00000 0.05 0.20 Q17 1 0.5433 0.0634 0.2264 11.00000 0.05 0.20 Q18 1 0.6457 0.4000 0.4764 11.00000 0.05 0.20 Q19 1 0.6836 0.1817 0.2182 11.00000 0.05 0.20 Q20 1 0.2793 0.3438 0.3110 11.00000 0.05 0.20 ; _shelx_res_checksum 37855 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 C1 C 0.59109(18) 0.16272(12) 0.49265(14) 0.0413(5) Uani 1 1 d . . . . . C2 C 0.5106(2) 0.17550(15) 0.43455(16) 0.0563(7) Uani 1 1 d . . . . . H014 H 0.526060 0.204616 0.396142 0.068 Uiso 1 1 calc R U . . . C3 C 0.5670(2) 0.11732(15) 0.54819(16) 0.0561(7) Uani 1 1 d . . . . . H00X H 0.620611 0.106911 0.586980 0.067 Uiso 1 1 calc R U . . . C4 C 0.4629(3) 0.08730(17) 0.5461(2) 0.0752(9) Uani 1 1 d . . . . . H01C H 0.446854 0.057123 0.583608 0.090 Uiso 1 1 calc R U . . . C5 C 0.3842(3) 0.10214(19) 0.4890(2) 0.0834(11) Uani 1 1 d . . . . . H01J H 0.314288 0.082617 0.488147 0.100 Uiso 1 1 calc R U . . . C6 C 0.4073(2) 0.14530(17) 0.4332(2) 0.0763(10) Uani 1 1 d . . . . . H01K H 0.353523 0.154483 0.394088 0.092 Uiso 1 1 calc R U . . . C7 C 0.70153(17) 0.19548(12) 0.49544(12) 0.0371(5) Uani 1 1 d . . . . . C8 C 0.79629(19) 0.15165(13) 0.52938(13) 0.0445(6) Uani 1 1 d . . . . . C9 C 0.8093(2) 0.07974(15) 0.50911(17) 0.0595(7) Uani 1 1 d . . . . . H015 H 0.758551 0.058233 0.473829 0.071 Uiso 1 1 calc R U . . . C10 C 0.8979(3) 0.0397(2) 0.5412(2) 0.0811(11) Uani 1 1 d . . . . . H01L H 0.906651 -0.008908 0.527667 0.097 Uiso 1 1 calc R U . . . C11 C 0.9730(3) 0.0713(3) 0.5931(2) 0.0960(14) Uani 1 1 d . . . . . H01N H 1.033393 0.044389 0.613809 0.115 Uiso 1 1 calc R U . . . C12 C 0.9596(3) 0.1418(3) 0.61436(18) 0.0853(12) Uani 1 1 d . . . . . H01O H 1.010557 0.162624 0.650023 0.102 Uiso 1 1 calc R U . . . C13 C 0.8715(2) 0.18275(18) 0.58361(14) 0.0589(7) Uani 1 1 d . . . . . H018 H 0.862090 0.230718 0.598868 0.071 Uiso 1 1 calc R U . . . C14 C 0.88213(18) 0.24213(12) 0.42372(12) 0.0372(5) Uani 1 1 d . . . . . C15 C 0.8409(2) 0.20981(13) 0.35905(14) 0.0491(6) Uani 1 1 d . . . . . H00Q H 0.767963 0.216762 0.339928 0.059 Uiso 1 1 calc R U . . . C16 C 0.9078(3) 0.16718(16) 0.32264(18) 0.0696(9) Uani 1 1 d . . . . . H01D H 0.879927 0.145399 0.278798 0.084 Uiso 1 1 calc R U . . . C17 C 1.0156(3) 0.15663(17) 0.3508(2) 0.0796(10) Uani 1 1 d . . . . . H01M H 1.060687 0.127802 0.326080 0.096 Uiso 1 1 calc R U . . . C18 C 1.0566(2) 0.18866(17) 0.4155(2) 0.0727(9) Uani 1 1 d . . . . . H01H H 1.129536 0.181270 0.434466 0.087 Uiso 1 1 calc R U . . . C19 C 0.99063(19) 0.23185(14) 0.45265(15) 0.0500(6) Uani 1 1 d . . . . . H00S H 1.018660 0.253678 0.496438 0.060 Uiso 1 1 calc R U . . . C20 C 0.81828(16) 0.36414(11) 0.45312(11) 0.0316(4) Uani 1 1 d . . . . . C21 C 0.91135(18) 0.39753(13) 0.43220(13) 0.0442(5) Uani 1 1 d . . . . . H00I H 0.970890 0.369342 0.422968 0.053 Uiso 1 1 calc R U . . . C22 C 0.9133(2) 0.47219(14) 0.42555(14) 0.0492(6) Uani 1 1 d . . . . . H00P H 0.973963 0.495315 0.410890 0.059 Uiso 1 1 calc R U . . . C23 C 0.8252(2) 0.51312(14) 0.44063(14) 0.0519(6) Uani 1 1 d . . . . . H00T H 0.825520 0.564075 0.437018 0.062 Uiso 1 1 calc R U . . . C24 C 0.7378(2) 0.47692(13) 0.46095(14) 0.0484(6) Uani 1 1 d . . . . . H00R H 0.678258 0.504609 0.471025 0.058 Uiso 1 1 calc R U . . . C25 C 0.47871(16) 0.42555(12) 0.33515(11) 0.0348(5) Uani 1 1 d . . . . . C26 C 0.57982(17) 0.42515(13) 0.30042(11) 0.0369(5) Uani 1 1 d . . . . . C27 C 0.63094(19) 0.36018(14) 0.28648(12) 0.0442(6) Uani 1 1 d . . . . . H00J H 0.603001 0.315590 0.300087 0.053 Uiso 1 1 calc R U . . . C28 C 0.7240(2) 0.36160(18) 0.25215(15) 0.0615(8) Uani 1 1 d . . . . . H012 H 0.757750 0.317733 0.242287 0.074 Uiso 1 1 calc R U . . . C29 C 0.7666(2) 0.4267(2) 0.23267(16) 0.0702(9) Uani 1 1 d . . . . . H019 H 0.829639 0.427066 0.210263 0.084 Uiso 1 1 calc R U . . . C30 C 0.7166(2) 0.49168(19) 0.24608(17) 0.0691(8) Uani 1 1 d . . . . . H01B H 0.745996 0.536053 0.233124 0.083 Uiso 1 1 calc R U . . . C31 C 0.6225(2) 0.49102(15) 0.27890(15) 0.0546(7) Uani 1 1 d . . . . . H011 H 0.587429 0.535000 0.286653 0.065 Uiso 1 1 calc R U . . . C32 C 0.39328(17) 0.48129(12) 0.31106(12) 0.0384(5) Uani 1 1 d . . . . . C33 C 0.3644(2) 0.53300(14) 0.35946(15) 0.0518(6) Uani 1 1 d . . . . . H00W H 0.399372 0.533677 0.406974 0.062 Uiso 1 1 calc R U . . . C34 C 0.2831(3) 0.58380(15) 0.33703(19) 0.0658(8) Uani 1 1 d . . . . . H016 H 0.263462 0.618523 0.369597 0.079 Uiso 1 1 calc R U . . . C35 C 0.2318(2) 0.58303(17) 0.2673(2) 0.0694(9) Uani 1 1 d . . . . . H017 H 0.177139 0.617140 0.252472 0.083 Uiso 1 1 calc R U . . . C36 C 0.2606(2) 0.53218(17) 0.21895(16) 0.0616(7) Uani 1 1 d . . . . . H01A H 0.225256 0.531631 0.171521 0.074 Uiso 1 1 calc R U . . . C37 C 0.3422(2) 0.48177(15) 0.24068(13) 0.0484(6) Uani 1 1 d . . . . . H00V H 0.362596 0.447941 0.207529 0.058 Uiso 1 1 calc R U . . . C38 C 0.27549(17) 0.35651(12) 0.35387(12) 0.0357(5) Uani 1 1 d . . . . . C39 C 0.18207(17) 0.39898(14) 0.35204(13) 0.0436(5) Uani 1 1 d . . . . . H00O H 0.177838 0.434936 0.387066 0.052 Uiso 1 1 calc R U . . . C40 C 0.0956(2) 0.38795(18) 0.29839(15) 0.0591(7) Uani 1 1 d . . . . . H013 H 0.032497 0.416146 0.297323 0.071 Uiso 1 1 calc R U . . . C41 C 0.1023(2) 0.33548(19) 0.24645(16) 0.0666(8) Uani 1 1 d . . . . . H01E H 0.043756 0.328329 0.209993 0.080 Uiso 1 1 calc R U . . . C42 C 0.1952(3) 0.29330(17) 0.24802(16) 0.0669(8) Uani 1 1 d . . . . . H01F H 0.199167 0.257734 0.212592 0.080 Uiso 1 1 calc R U . . . C43 C 0.2822(2) 0.30345(14) 0.30174(14) 0.0497(6) Uani 1 1 d . . . . . H43 H 0.344939 0.274817 0.302867 0.060 Uiso 1 1 calc R U . . . C44 C 0.36923(16) 0.33736(11) 0.47693(11) 0.0316(4) Uani 1 1 d . . . . . C45 C 0.27342(18) 0.31228(13) 0.50124(13) 0.0427(5) Uani 1 1 d . . . . . H00M H 0.206862 0.314119 0.471054 0.051 Uiso 1 1 calc R U . . . C46 C 0.2790(2) 0.28510(15) 0.56984(14) 0.0528(6) Uani 1 1 d . . . . . H00Y H 0.215893 0.268590 0.587074 0.063 Uiso 1 1 calc R U . . . C47 C 0.3781(2) 0.28216(16) 0.61343(14) 0.0563(7) Uani 1 1 d . . . . . H00Z H 0.383173 0.264184 0.660557 0.068 Uiso 1 1 calc R U . . . C48 C 0.4688(2) 0.30625(15) 0.58592(13) 0.0496(6) Uani 1 1 d . . . . . H00N H 0.536016 0.303161 0.615203 0.060 Uiso 1 1 calc R U . . . N1 N 0.47129(13) 0.37670(10) 0.38502(9) 0.0339(4) Uani 1 1 d . . . . . N2 N 0.36742(13) 0.36938(10) 0.40910(9) 0.0352(4) Uani 1 1 d . . . . . N4 N 0.46656(14) 0.33429(10) 0.51873(10) 0.0366(4) Uani 1 1 d . . . . . N5 N 0.73226(14) 0.40311(10) 0.46740(10) 0.0357(4) Uani 1 1 d . . . . . N6 N 0.70698(13) 0.26088(10) 0.46837(9) 0.0340(4) Uani 1 1 d . . . . . N7 N 0.81240(13) 0.28786(9) 0.46085(10) 0.0342(4) Uani 1 1 d . . . . . O1 O 0.5394(3) 0.08146(15) 0.2240(2) 0.1418(13) Uani 1 1 d . . . . . O2 O 0.6585(2) 0.17693(19) 0.21443(17) 0.1147(10) Uani 1 1 d . . . . . O3 O 0.4798(2) 0.20175(13) 0.23446(16) 0.0993(9) Uani 1 1 d . . . . . O4 O 0.5180(3) 0.1545(2) 0.12563(18) 0.1436(14) Uani 1 1 d . . . . . Cl02 Cl 0.54926(6) 0.15421(4) 0.20068(5) 0.0657(2) Uani 1 1 d . . . . . Cu Cu 0.59542(2) 0.34666(2) 0.46804(2) 0.04111(10) Uani 1 1 d . . . . . 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 C1 0.0363(12) 0.0319(12) 0.0573(14) -0.0035(10) 0.0125(10) -0.0049(9) C2 0.0482(15) 0.0449(15) 0.0730(18) -0.0026(13) -0.0018(13) -0.0109(12) C3 0.0509(15) 0.0522(16) 0.0685(17) 0.0037(13) 0.0196(13) -0.0075(12) C4 0.067(2) 0.062(2) 0.105(3) 0.0075(18) 0.0414(19) -0.0151(16) C5 0.0483(18) 0.061(2) 0.143(3) -0.009(2) 0.022(2) -0.0195(15) C6 0.0483(17) 0.059(2) 0.115(3) -0.0074(18) -0.0104(17) -0.0152(14) C7 0.0334(11) 0.0373(12) 0.0413(12) 0.0001(9) 0.0071(9) -0.0023(9) C8 0.0379(12) 0.0471(14) 0.0506(14) 0.0139(11) 0.0129(10) 0.0010(10) C9 0.0558(16) 0.0486(16) 0.0779(19) 0.0117(14) 0.0226(14) 0.0090(13) C10 0.081(2) 0.071(2) 0.099(3) 0.0350(19) 0.043(2) 0.0364(19) C11 0.066(2) 0.140(4) 0.086(3) 0.065(3) 0.026(2) 0.046(2) C12 0.0558(19) 0.135(4) 0.062(2) 0.044(2) -0.0019(15) 0.008(2) C13 0.0523(16) 0.0740(19) 0.0489(15) 0.0173(13) 0.0017(12) -0.0039(14) C14 0.0347(11) 0.0308(11) 0.0482(13) 0.0039(9) 0.0132(10) 0.0019(9) C15 0.0539(15) 0.0437(14) 0.0509(14) 0.0003(11) 0.0121(12) 0.0021(11) C16 0.089(2) 0.0536(18) 0.072(2) -0.0155(14) 0.0331(18) -0.0028(16) C17 0.080(2) 0.0531(19) 0.117(3) -0.0117(18) 0.056(2) 0.0104(16) C18 0.0408(15) 0.0594(19) 0.123(3) 0.0061(19) 0.0289(17) 0.0118(13) C19 0.0330(12) 0.0469(15) 0.0717(17) 0.0043(12) 0.0127(12) 0.0029(10) C20 0.0281(10) 0.0349(11) 0.0313(10) -0.0015(8) 0.0029(8) -0.0029(8) C21 0.0339(12) 0.0420(13) 0.0595(15) 0.0018(11) 0.0170(11) -0.0025(10) C22 0.0446(14) 0.0455(15) 0.0596(15) 0.0012(12) 0.0150(11) -0.0134(11) C23 0.0562(15) 0.0324(13) 0.0685(17) -0.0033(12) 0.0142(13) -0.0065(11) C24 0.0451(13) 0.0372(13) 0.0650(16) -0.0087(11) 0.0147(12) 0.0010(10) C25 0.0284(10) 0.0384(12) 0.0376(11) 0.0002(9) 0.0048(9) -0.0032(9) C26 0.0280(10) 0.0483(13) 0.0344(11) 0.0051(9) 0.0038(8) -0.0011(9) C27 0.0392(12) 0.0537(15) 0.0412(12) 0.0077(10) 0.0104(10) 0.0039(10) C28 0.0491(16) 0.082(2) 0.0573(16) 0.0136(14) 0.0206(13) 0.0219(14) C29 0.0356(14) 0.111(3) 0.0677(19) 0.0257(18) 0.0215(13) 0.0056(15) C30 0.0481(16) 0.082(2) 0.081(2) 0.0200(17) 0.0223(15) -0.0148(15) C31 0.0451(14) 0.0533(16) 0.0683(17) 0.0097(13) 0.0186(12) -0.0063(12) C32 0.0326(11) 0.0350(12) 0.0495(13) 0.0073(10) 0.0127(10) 0.0008(9) C33 0.0555(15) 0.0432(15) 0.0581(16) -0.0035(12) 0.0118(12) 0.0004(12) C34 0.0694(19) 0.0421(16) 0.091(2) -0.0013(15) 0.0284(17) 0.0158(14) C35 0.0530(17) 0.0585(19) 0.099(2) 0.0282(17) 0.0188(17) 0.0208(14) C36 0.0514(16) 0.071(2) 0.0614(17) 0.0209(15) 0.0055(13) 0.0130(14) C37 0.0474(14) 0.0546(15) 0.0449(14) 0.0086(11) 0.0125(11) 0.0093(12) C38 0.0282(10) 0.0415(13) 0.0380(11) 0.0036(9) 0.0065(8) -0.0043(9) C39 0.0293(11) 0.0587(15) 0.0439(13) -0.0019(11) 0.0088(9) 0.0026(10) C40 0.0297(12) 0.091(2) 0.0557(16) 0.0097(15) 0.0040(11) 0.0021(13) C41 0.0458(16) 0.100(3) 0.0505(16) -0.0036(16) -0.0057(12) -0.0169(16) C42 0.072(2) 0.070(2) 0.0583(17) -0.0213(15) 0.0055(15) -0.0179(16) C43 0.0457(14) 0.0457(15) 0.0582(15) -0.0052(12) 0.0092(12) -0.0022(11) C44 0.0305(10) 0.0280(11) 0.0377(11) -0.0021(8) 0.0103(8) 0.0004(8) C45 0.0301(11) 0.0491(14) 0.0510(14) 0.0048(11) 0.0134(10) 0.0000(10) C46 0.0424(14) 0.0634(17) 0.0569(16) 0.0105(13) 0.0223(12) -0.0028(12) C47 0.0574(16) 0.0707(19) 0.0438(14) 0.0122(12) 0.0174(12) 0.0012(14) C48 0.0419(13) 0.0655(17) 0.0413(13) 0.0056(12) 0.0050(10) 0.0017(12) N1 0.0248(8) 0.0388(10) 0.0397(10) 0.0021(8) 0.0097(7) -0.0009(7) N2 0.0224(8) 0.0445(11) 0.0396(10) 0.0044(8) 0.0076(7) -0.0015(7) N4 0.0317(9) 0.0418(11) 0.0372(10) 0.0012(8) 0.0079(7) -0.0015(8) N5 0.0311(9) 0.0343(10) 0.0423(10) -0.0060(8) 0.0072(8) -0.0033(7) N6 0.0251(8) 0.0349(10) 0.0428(10) 0.0000(8) 0.0073(7) -0.0025(7) N7 0.0261(8) 0.0334(10) 0.0445(10) 0.0016(8) 0.0101(7) -0.0016(7) O1 0.117(2) 0.0712(19) 0.254(4) 0.020(2) 0.087(3) 0.0174(16) O2 0.0601(15) 0.152(3) 0.132(2) -0.016(2) 0.0150(15) -0.0244(16) O3 0.0973(18) 0.0637(15) 0.151(2) -0.0279(15) 0.0687(17) -0.0015(13) O4 0.142(3) 0.174(3) 0.103(2) -0.049(2) -0.028(2) 0.054(2) Cl02 0.0495(4) 0.0615(5) 0.0889(5) -0.0144(4) 0.0193(4) 0.0005(3) Cu 0.02512(14) 0.04612(18) 0.05280(18) 0.00652(13) 0.00785(11) -0.00006(11) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 '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' 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 C2 C1 C3 118.6(2) . . ? C2 C1 C7 121.2(2) . . ? C3 C1 C7 120.2(2) . . ? C6 C2 C1 120.6(3) . . ? C6 C2 H014 119.7 . . ? C1 C2 H014 119.7 . . ? C1 C3 C4 120.2(3) . . ? C1 C3 H00X 119.9 . . ? C4 C3 H00X 119.9 . . ? C5 C4 C3 120.0(3) . . ? C5 C4 H01C 120.0 . . ? C3 C4 H01C 120.0 . . ? C6 C5 C4 120.5(3) . . ? C6 C5 H01J 119.7 . . ? C4 C5 H01J 119.7 . . ? C5 C6 C2 120.1(3) . . ? C5 C6 H01K 120.0 . . ? C2 C6 H01K 120.0 . . ? N6 C7 C1 116.83(19) . . ? N6 C7 C8 125.43(19) . . ? C1 C7 C8 117.74(19) . . ? C9 C8 C13 119.6(2) . . ? C9 C8 C7 120.6(2) . . ? C13 C8 C7 119.8(2) . . ? C8 C9 C10 119.9(3) . . ? C8 C9 H015 120.1 . . ? C10 C9 H015 120.1 . . ? C11 C10 C9 120.2(3) . . ? C11 C10 H01L 119.9 . . ? C9 C10 H01L 119.9 . . ? C12 C11 C10 120.3(3) . . ? C12 C11 H01N 119.8 . . ? C10 C11 H01N 119.8 . . ? C11 C12 C13 120.6(4) . . ? C11 C12 H01O 119.7 . . ? C13 C12 H01O 119.7 . . ? C12 C13 C8 119.4(3) . . ? C12 C13 H018 120.3 . . ? C8 C13 H018 120.3 . . ? C15 C14 C19 120.4(2) . . ? C15 C14 N7 119.6(2) . . ? C19 C14 N7 120.0(2) . . ? C14 C15 C16 119.9(3) . . ? C14 C15 H00Q 120.1 . . ? C16 C15 H00Q 120.1 . . ? C15 C16 C17 120.2(3) . . ? C15 C16 H01D 119.9 . . ? C17 C16 H01D 119.9 . . ? C18 C17 C16 119.9(3) . . ? C18 C17 H01M 120.1 . . ? C16 C17 H01M 120.1 . . ? C17 C18 C19 120.6(3) . . ? C17 C18 H01H 119.7 . . ? C19 C18 H01H 119.7 . . ? C18 C19 C14 119.0(3) . . ? C18 C19 H00S 120.5 . . ? C14 C19 H00S 120.5 . . ? N5 C20 N7 117.04(17) . . ? N5 C20 C21 121.9(2) . . ? N7 C20 C21 121.05(19) . . ? C22 C21 C20 118.9(2) . . ? C22 C21 H00I 120.6 . . ? C20 C21 H00I 120.6 . . ? C21 C22 C23 119.8(2) . . ? C21 C22 H00P 120.1 . . ? C23 C22 H00P 120.1 . . ? C24 C23 C22 118.1(2) . . ? C24 C23 H00T 121.0 . . ? C22 C23 H00T 121.0 . . ? N5 C24 C23 123.9(2) . . ? N5 C24 H00R 118.0 . . ? C23 C24 H00R 118.0 . . ? N1 C25 C26 117.00(19) . . ? N1 C25 C32 124.61(19) . . ? C26 C25 C32 118.39(18) . . ? C27 C26 C31 119.0(2) . . ? C27 C26 C25 121.3(2) . . ? C31 C26 C25 119.7(2) . . ? C26 C27 C28 119.8(2) . . ? C26 C27 H00J 120.1 . . ? C28 C27 H00J 120.1 . . ? C29 C28 C27 120.7(3) . . ? C29 C28 H012 119.7 . . ? C27 C28 H012 119.7 . . ? C28 C29 C30 120.1(3) . . ? C28 C29 H019 119.9 . . ? C30 C29 H019 119.9 . . ? C29 C30 C31 119.8(3) . . ? C29 C30 H01B 120.1 . . ? C31 C30 H01B 120.1 . . ? C30 C31 C26 120.5(3) . . ? C30 C31 H011 119.7 . . ? C26 C31 H011 119.7 . . ? C37 C32 C33 119.4(2) . . ? C37 C32 C25 120.4(2) . . ? C33 C32 C25 120.2(2) . . ? C32 C33 C34 119.8(3) . . ? C32 C33 H00W 120.1 . . ? C34 C33 H00W 120.1 . . ? C35 C34 C33 120.2(3) . . ? C35 C34 H016 119.9 . . ? C33 C34 H016 119.9 . . ? C34 C35 C36 120.2(3) . . ? C34 C35 H017 119.9 . . ? C36 C35 H017 119.9 . . ? C35 C36 C37 120.0(3) . . ? C35 C36 H01A 120.0 . . ? C37 C36 H01A 120.0 . . ? C32 C37 C36 120.3(3) . . ? C32 C37 H00V 119.8 . . ? C36 C37 H00V 119.8 . . ? C43 C38 C39 120.2(2) . . ? C43 C38 N2 119.9(2) . . ? C39 C38 N2 119.9(2) . . ? C40 C39 C38 119.8(2) . . ? C40 C39 H00O 120.1 . . ? C38 C39 H00O 120.1 . . ? C41 C40 C39 120.1(3) . . ? C41 C40 H013 120.0 . . ? C39 C40 H013 120.0 . . ? C40 C41 C42 120.2(2) . . ? C40 C41 H01E 119.9 . . ? C42 C41 H01E 119.9 . . ? C41 C42 C43 120.4(3) . . ? C41 C42 H01F 119.8 . . ? C43 C42 H01F 119.8 . . ? C42 C43 C38 119.3(2) . . ? C42 C43 H43 120.3 . . ? C38 C43 H43 120.3 . . ? N4 C44 N2 116.67(17) . . ? N4 C44 C45 121.87(19) . . ? N2 C44 C45 121.42(19) . . ? C46 C45 C44 119.0(2) . . ? C46 C45 H00M 120.5 . . ? C44 C45 H00M 120.5 . . ? C45 C46 C47 119.8(2) . . ? C45 C46 H00Y 120.1 . . ? C47 C46 H00Y 120.1 . . ? C48 C47 C46 118.3(2) . . ? C48 C47 H00Z 120.8 . . ? C46 C47 H00Z 120.8 . . ? N4 C48 C47 123.7(2) . . ? N4 C48 H00N 118.1 . . ? C47 C48 H00N 118.1 . . ? C25 N1 N2 116.36(17) . . ? C25 N1 Cu 126.27(14) . . ? N2 N1 Cu 110.05(12) . . ? C44 N2 N1 114.98(16) . . ? C44 N2 C38 119.64(17) . . ? N1 N2 C38 116.47(16) . . ? C44 N4 C48 117.32(19) . . ? C44 N4 Cu 115.75(14) . . ? C48 N4 Cu 124.90(16) . . ? C20 N5 C24 117.42(19) . . ? C20 N5 Cu 115.28(14) . . ? C24 N5 Cu 124.82(15) . . ? C7 N6 N7 116.97(17) . . ? C7 N6 Cu 128.38(14) . . ? N7 N6 Cu 110.78(12) . . ? C20 N7 N6 114.60(16) . . ? C20 N7 C14 118.85(16) . . ? N6 N7 C14 117.59(16) . . ? O4 Cl02 O2 108.1(2) . . ? O4 Cl02 O1 106.8(2) . . ? O2 Cl02 O1 110.1(2) . . ? O4 Cl02 O3 109.75(19) . . ? O2 Cl02 O3 111.20(18) . . ? O1 Cl02 O3 110.79(17) . . ? N4 Cu N5 143.85(7) . . ? N4 Cu N6 119.27(7) . . ? N5 Cu N6 79.99(7) . . ? N4 Cu N1 80.04(7) . . ? N5 Cu N1 113.49(7) . . ? N6 Cu N1 127.94(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 C1 C2 1.385(3) . ? C1 C3 1.387(3) . ? C1 C7 1.480(3) . ? C2 C6 1.383(4) . ? C2 H014 0.9300 . ? C3 C4 1.389(4) . ? C3 H00X 0.9300 . ? C4 C5 1.366(5) . ? C4 H01C 0.9300 . ? C5 C6 1.362(5) . ? C5 H01J 0.9300 . ? C6 H01K 0.9300 . ? C7 N6 1.298(3) . ? C7 C8 1.483(3) . ? C8 C9 1.377(4) . ? C8 C13 1.394(4) . ? C9 C10 1.380(4) . ? C9 H015 0.9300 . ? C10 C11 1.370(5) . ? C10 H01L 0.9300 . ? C11 C12 1.360(6) . ? C11 H01N 0.9300 . ? C12 C13 1.377(4) . ? C12 H01O 0.9300 . ? C13 H018 0.9300 . ? C14 C15 1.374(3) . ? C14 C19 1.385(3) . ? C14 N7 1.438(3) . ? C15 C16 1.375(4) . ? C15 H00Q 0.9300 . ? C16 C17 1.375(5) . ? C16 H01D 0.9300 . ? C17 C18 1.370(5) . ? C17 H01M 0.9300 . ? C18 C19 1.382(4) . ? C18 H01H 0.9300 . ? C19 H00S 0.9300 . ? C20 N5 1.332(3) . ? C20 N7 1.399(3) . ? C20 C21 1.399(3) . ? C21 C22 1.365(3) . ? C21 H00I 0.9300 . ? C22 C23 1.376(3) . ? C22 H00P 0.9300 . ? C23 C24 1.359(3) . ? C23 H00T 0.9300 . ? C24 N5 1.351(3) . ? C24 H00R 0.9300 . ? C25 N1 1.297(3) . ? C25 C26 1.479(3) . ? C25 C32 1.487(3) . ? C26 C27 1.381(3) . ? C26 C31 1.390(3) . ? C27 C28 1.386(3) . ? C27 H00J 0.9300 . ? C28 C29 1.365(4) . ? C28 H012 0.9300 . ? C29 C30 1.371(4) . ? C29 H019 0.9300 . ? C30 C31 1.382(4) . ? C30 H01B 0.9300 . ? C31 H011 0.9300 . ? C32 C37 1.375(3) . ? C32 C33 1.382(3) . ? C33 C34 1.385(4) . ? C33 H00W 0.9300 . ? C34 C35 1.365(4) . ? C34 H016 0.9300 . ? C35 C36 1.370(4) . ? C35 H017 0.9300 . ? C36 C37 1.380(3) . ? C36 H01A 0.9300 . ? C37 H00V 0.9300 . ? C38 C43 1.379(3) . ? C38 C39 1.383(3) . ? C38 N2 1.442(3) . ? C39 C40 1.373(3) . ? C39 H00O 0.9300 . ? C40 C41 1.369(4) . ? C40 H013 0.9300 . ? C41 C42 1.375(4) . ? C41 H01E 0.9300 . ? C42 C43 1.377(4) . ? C42 H01F 0.9300 . ? C43 H43 0.9300 . ? C44 N4 1.340(3) . ? C44 N2 1.388(3) . ? C44 C45 1.397(3) . ? C45 C46 1.362(3) . ? C45 H00M 0.9300 . ? C46 C47 1.373(4) . ? C46 H00Y 0.9300 . ? C47 C48 1.363(3) . ? C47 H00Z 0.9300 . ? C48 N4 1.347(3) . ? C48 H00N 0.9300 . ? N1 N2 1.418(2) . ? N1 Cu 2.0945(17) . ? N4 Cu 1.9660(17) . ? N5 Cu 1.9760(17) . ? N6 N7 1.413(2) . ? N6 Cu 2.0797(17) . ? O1 Cl02 1.404(3) . ? O2 Cl02 1.399(2) . ? O3 Cl02 1.422(2) . ? O4 Cl02 1.398(3) . ?