# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2010 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'David Spring' _publ_contact_author_email DRSPRING@CH.CAM.AC.UK _publ_section_title ; Development of Off-On Fluorescent Probes for Heavy and Transition Metal ions ; loop_ _publ_author_name 'David Spring' 'Su Jung Han.' 'Chongmok Lee.' 'Zhaochao Xu.' 'Juyoung Yoon.' # Attachment 'cu-complex.cif' data_ds0902 _database_code_depnum_ccdc_archive 'CCDC 752644' #TrackingRef 'cu-complex.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C30 H29 Cl Cu N5 O3 1+,Cl 1-,H2 O' _chemical_formula_sum 'C30 H31 Cl2 Cu N5 O4' _chemical_formula_weight 660.04 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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P2(1)/n loop_ _symmetry_equiv_pos_as_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' _cell_length_a 27.4477(3) _cell_length_b 6.6081(1) _cell_length_c 35.2482(4) _cell_angle_alpha 90.00 _cell_angle_beta 112.053(1) _cell_angle_gamma 90.00 _cell_volume 5925.47(13) _cell_formula_units_Z 8 _cell_measurement_temperature 180(2) _cell_measurement_reflns_used 33750 _cell_measurement_theta_min 1.00 _cell_measurement_theta_max 26.02 _exptl_crystal_description block _exptl_crystal_colour green _exptl_crystal_size_max 0.42 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.480 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2728 _exptl_absorpt_coefficient_mu 0.962 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.780 _exptl_absorpt_correction_T_max 0.892 _exptl_absorpt_process_details ; multi-scan from symmetry-related measurements Sortav (Blessing 1995) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 180(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Nonius Kappa CCD' _diffrn_measurement_method 'Thin slice \w and \f scans' _diffrn_reflns_number 33837 _diffrn_reflns_av_R_equivalents 0.0484 _diffrn_reflns_av_sigmaI/netI 0.0474 _diffrn_reflns_limit_h_min -33 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min -7 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -41 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 3.53 _diffrn_reflns_theta_max 26.02 _reflns_number_total 11470 _reflns_number_gt 8556 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V. 1998)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction ; HKL Denzo and Scalepack (Otwinowski & Minor 1997) ; _computing_structure_solution 'SIR-92 (Altomare et al. 1994)' _computing_structure_refinement 'SHELXL-97 (Sheldrick 1997)' _computing_publication_material 'SHELXL-97 (Sheldrick 1997)' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0511P)^2^+2.7743P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11470 _refine_ls_number_parameters 772 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0618 _refine_ls_R_factor_gt 0.0399 _refine_ls_wR_factor_ref 0.1064 _refine_ls_wR_factor_gt 0.0968 _refine_ls_goodness_of_fit_ref 1.042 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Cu1_1 Cu 0.554398(12) 0.03162(5) 0.479819(10) 0.02272(9) Uani 1 1 d . . . Cl1_1 Cl 0.48854(3) 0.25444(10) 0.46791(2) 0.03086(16) Uani 1 1 d . . . Cl2_1 Cl 0.77562(3) 0.89719(10) 0.44890(2) 0.03257(17) Uani 1 1 d . . . O1_1 O 0.66505(9) 0.8598(3) 0.30889(6) 0.0486(6) Uani 1 1 d . . . N1_1 N 0.59590(10) 0.6851(4) 0.26446(7) 0.0364(6) Uani 1 1 d . . . C1_1 C 0.63618(12) 0.7137(5) 0.30274(9) 0.0362(7) Uani 1 1 d . . . O2_1 O 0.52373(9) 0.5209(4) 0.22134(6) 0.0522(6) Uani 1 1 d . . . N2_1 N 0.66664(8) 0.1018(3) 0.42351(6) 0.0258(5) Uani 1 1 d . . . H2A_1 H 0.6936 0.0207 0.4276 0.031 Uiso 1 1 calc R . . C2_1 C 0.64190(11) 0.5578(4) 0.33424(8) 0.0291(6) Uani 1 1 d . . . O3_1 O 0.59613(7) 0.1710(3) 0.43981(5) 0.0256(4) Uani 1 1 d . . . N3_1 N 0.59702(8) 0.1206(3) 0.53680(7) 0.0234(5) Uani 1 1 d . . . C3_1 C 0.68201(11) 0.5744(4) 0.37234(8) 0.0328(7) Uani 1 1 d . . . H3_1 H 0.7049 0.6878 0.3784 0.039 Uiso 1 1 calc R . . N4_1 N 0.52124(8) -0.1370(3) 0.42916(6) 0.0244(5) Uani 1 1 d . . . C4_1 C 0.68878(11) 0.4237(4) 0.40193(8) 0.0318(7) Uani 1 1 d . . . H4_1 H 0.7162 0.4370 0.4281 0.038 Uiso 1 1 calc R . . N5_1 N 0.61543(8) -0.1702(3) 0.49153(6) 0.0213(5) Uani 1 1 d . . . C5_1 C 0.65662(10) 0.2582(4) 0.39384(8) 0.0247(6) Uani 1 1 d . . . C6_1 C 0.61406(10) 0.2381(4) 0.35531(8) 0.0245(6) Uani 1 1 d . . . C7_1 C 0.57871(11) 0.0732(4) 0.34535(9) 0.0342(7) Uani 1 1 d . . . H7_1 H 0.5831 -0.0317 0.3648 0.041 Uiso 1 1 calc R . . C8_1 C 0.53803(13) 0.0624(5) 0.30790(9) 0.0439(8) Uani 1 1 d . . . H8_1 H 0.5142 -0.0482 0.3018 0.053 Uiso 1 1 calc R . . C9_1 C 0.53159(12) 0.2143(5) 0.27866(9) 0.0446(8) Uani 1 1 d . . . H9_1 H 0.5034 0.2061 0.2528 0.054 Uiso 1 1 calc R . . C10_1 C 0.56573(11) 0.3747(4) 0.28710(8) 0.0316(7) Uani 1 1 d . . . C11_1 C 0.55917(12) 0.5284(5) 0.25495(9) 0.0384(7) Uani 1 1 d . . . C12_1 C 0.60773(10) 0.3911(4) 0.32561(8) 0.0262(6) Uani 1 1 d . . . C13_1 C 0.63664(10) 0.0733(4) 0.44542(8) 0.0221(6) Uani 1 1 d . . . C14_1 C 0.63545(10) -0.0098(4) 0.55801(8) 0.0245(6) Uani 1 1 d . . . C15_1 C 0.66903(11) 0.0294(4) 0.59750(8) 0.0317(6) Uani 1 1 d . . . H15_1 H 0.6958 -0.0650 0.6118 0.038 Uiso 1 1 calc R . . C16_1 C 0.66366(12) 0.2064(5) 0.61625(9) 0.0363(7) Uani 1 1 d . . . H16_1 H 0.6869 0.2367 0.6434 0.044 Uiso 1 1 calc R . . C17_1 C 0.62393(12) 0.3385(4) 0.59495(9) 0.0346(7) Uani 1 1 d . . . H17_1 H 0.6191 0.4606 0.6073 0.042 Uiso 1 1 calc R . . C18_1 C 0.59145(11) 0.2915(4) 0.55557(9) 0.0286(6) Uani 1 1 d . . . H18_1 H 0.5641 0.3830 0.5411 0.034 Uiso 1 1 calc R . . C19_1 C 0.54842(10) -0.3057(4) 0.42840(8) 0.0246(6) Uani 1 1 d . . . C20_1 C 0.53531(11) -0.4256(4) 0.39408(8) 0.0320(7) Uani 1 1 d . . . H20_1 H 0.5552 -0.5434 0.3942 0.038 Uiso 1 1 calc R . . C21_1 C 0.49282(12) -0.3726(4) 0.35940(9) 0.0366(7) Uani 1 1 d . . . H21_1 H 0.4827 -0.4547 0.3356 0.044 Uiso 1 1 calc R . . C22_1 C 0.46529(11) -0.1990(4) 0.35986(9) 0.0342(7) Uani 1 1 d . . . H22_1 H 0.4363 -0.1586 0.3362 0.041 Uiso 1 1 calc R . . C23_1 C 0.48026(10) -0.0846(4) 0.39505(8) 0.0299(6) Uani 1 1 d . . . H23_1 H 0.4611 0.0349 0.3953 0.036 Uiso 1 1 calc R . . C24_1 C 0.65703(10) -0.0810(4) 0.47915(8) 0.0237(6) Uani 1 1 d . . . H24A_1 H 0.6745 -0.1911 0.4700 0.028 Uiso 1 1 calc R . . H24B_1 H 0.6838 -0.0162 0.5033 0.028 Uiso 1 1 calc R . . C25_1 C 0.63740(10) -0.2039(4) 0.53639(7) 0.0245(6) Uani 1 1 d . . . H25A_1 H 0.6742 -0.2512 0.5451 0.029 Uiso 1 1 calc R . . H25B_1 H 0.6168 -0.3095 0.5436 0.029 Uiso 1 1 calc R . . C26_1 C 0.59253(10) -0.3570(4) 0.46823(8) 0.0263(6) Uani 1 1 d . . . H26A_1 H 0.5790 -0.4446 0.4848 0.032 Uiso 1 1 calc R . . H26B_1 H 0.6202 -0.4326 0.4626 0.032 Uiso 1 1 calc R . . C27_1 C 0.59111(14) 0.8311(5) 0.23142(9) 0.0448(8) Uani 1 1 d . . . H27A_1 H 0.6110 0.9552 0.2437 0.054 Uiso 1 1 calc R . . H27B_1 H 0.5537 0.8692 0.2175 0.054 Uiso 1 1 calc R . . C28_1 C 0.61140(14) 0.7475(5) 0.19995(10) 0.0504(9) Uani 1 1 d . . . H28A_1 H 0.6050 0.8497 0.1781 0.060 Uiso 1 1 calc R . . H28B_1 H 0.5905 0.6260 0.1873 0.060 Uiso 1 1 calc R . . C29_1 C 0.66950(14) 0.6904(6) 0.21617(11) 0.0568(9) Uani 1 1 d . . . H29A_1 H 0.6764 0.5953 0.2393 0.068 Uiso 1 1 calc R . . H29B_1 H 0.6767 0.6175 0.1943 0.068 Uiso 1 1 calc R . . C30_1 C 0.70761(16) 0.8654(6) 0.23050(12) 0.0720(12) Uani 1 1 d . . . H30A_1 H 0.7436 0.8155 0.2378 0.108 Uiso 1 1 calc R . . H30B_1 H 0.7041 0.9286 0.2545 0.108 Uiso 1 1 calc R . . H30C_1 H 0.6999 0.9653 0.2085 0.108 Uiso 1 1 calc R . . Cu1_2 Cu 0.938738(12) 0.53223(5) 0.508045(9) 0.02165(9) Uani 1 1 d . . . Cl1_2 Cl 1.00616(3) 0.75331(9) 0.52700(2) 0.02816(16) Uani 1 1 d . . . Cl2_2 Cl 0.71158(3) 0.37812(10) 0.52398(2) 0.03182(17) Uani 1 1 d . . . O1_2 O 0.80561(9) 1.3206(3) 0.67334(6) 0.0474(6) Uani 1 1 d . . . N1_2 N 0.86793(10) 1.1242(4) 0.71886(7) 0.0390(6) Uani 1 1 d . . . C1_2 C 0.83348(12) 1.1711(5) 0.67906(9) 0.0343(7) Uani 1 1 d . . . N2_2 N 0.81608(8) 0.6107(3) 0.55222(6) 0.0255(5) Uani 1 1 d . . . H2B_2 H 0.7881 0.5328 0.5457 0.031 Uiso 1 1 calc R . . O2_2 O 0.92534(11) 0.9149(4) 0.76535(7) 0.0663(8) Uani 1 1 d . . . C2_2 C 0.83270(10) 1.0330(4) 0.64605(8) 0.0289(6) Uani 1 1 d . . . O3_2 O 0.88947(7) 0.6839(3) 0.54060(5) 0.0262(4) Uani 1 1 d . . . N3_2 N 0.90281(8) 0.6256(3) 0.44998(6) 0.0231(5) Uani 1 1 d . . . C3_2 C 0.80090(10) 1.0750(4) 0.60605(8) 0.0295(6) Uani 1 1 d . . . H3_2 H 0.7814 1.1974 0.5997 0.035 Uiso 1 1 calc R . . C4_2 C 0.79731(10) 0.9375(4) 0.57474(8) 0.0284(6) Uani 1 1 d . . . H4_2 H 0.7757 0.9686 0.5472 0.034 Uiso 1 1 calc R . . N4_2 N 0.96326(8) 0.3656(3) 0.55954(6) 0.0228(5) Uani 1 1 d . . . C5_2 C 0.82473(10) 0.7586(4) 0.58345(8) 0.0245(6) Uani 1 1 d . . . N5_2 N 0.87568(8) 0.3373(3) 0.49087(6) 0.0209(5) Uani 1 1 d . . . C6_2 C 0.85983(10) 0.7138(4) 0.62400(8) 0.0250(6) Uani 1 1 d . . . C7_2 C 0.89099(11) 0.5381(4) 0.63432(9) 0.0324(7) Uani 1 1 d . . . H7_2 H 0.8891 0.4432 0.6136 0.039 Uiso 1 1 calc R . . C8_2 C 0.92404(12) 0.5023(5) 0.67393(9) 0.0402(8) Uani 1 1 d . . . H8_2 H 0.9453 0.3841 0.6804 0.048 Uiso 1 1 calc R . . C9_2 C 0.92664(12) 0.6395(5) 0.70502(9) 0.0416(8) Uani 1 1 d . . . H9_2 H 0.9496 0.6136 0.7324 0.050 Uiso 1 1 calc R . . C10_2 C 0.89642(11) 0.8098(4) 0.69606(8) 0.0314(6) Uani 1 1 d . . . C11_2 C 0.89843(13) 0.9492(5) 0.72948(9) 0.0419(8) Uani 1 1 d . . . C12_2 C 0.86299(10) 0.8539(4) 0.65541(8) 0.0263(6) Uani 1 1 d . . . C13_2 C 0.84846(10) 0.5852(4) 0.53248(8) 0.0213(5) Uani 1 1 d . . . C14_2 C 0.86506(10) 0.4982(4) 0.42618(8) 0.0243(6) Uani 1 1 d . . . C15_2 C 0.83459(11) 0.5433(4) 0.38633(8) 0.0321(7) Uani 1 1 d . . . H15_2 H 0.8081 0.4520 0.3703 0.039 Uiso 1 1 calc R . . C16_2 C 0.84292(13) 0.7241(4) 0.36966(9) 0.0383(7) Uani 1 1 d . . . H16_2 H 0.8221 0.7585 0.3421 0.046 Uiso 1 1 calc R . . C17_2 C 0.88152(12) 0.8522(4) 0.39342(9) 0.0338(7) Uani 1 1 d . . . H17_2 H 0.8878 0.9764 0.3825 0.041 Uiso 1 1 calc R . . C18_2 C 0.91129(11) 0.7997(4) 0.43348(8) 0.0272(6) Uani 1 1 d . . . H18_2 H 0.9383 0.8884 0.4497 0.033 Uiso 1 1 calc R . . C19_2 C 0.93428(10) 0.1976(4) 0.55711(8) 0.0231(6) Uani 1 1 d . . . C20_2 C 0.94281(11) 0.0731(4) 0.59052(8) 0.0283(6) Uani 1 1 d . . . H20_2 H 0.9221 -0.0450 0.5881 0.034 Uiso 1 1 calc R . . C21_2 C 0.98204(11) 0.1234(4) 0.62760(8) 0.0328(7) Uani 1 1 d . . . H21_2 H 0.9889 0.0396 0.6509 0.039 Uiso 1 1 calc R . . C22_2 C 1.01098(11) 0.2976(4) 0.62999(8) 0.0322(7) Uani 1 1 d . . . H22_2 H 1.0378 0.3359 0.6551 0.039 Uiso 1 1 calc R . . C23_2 C 1.00061(10) 0.4142(4) 0.59582(8) 0.0280(6) Uani 1 1 d . . . H23_2 H 1.0205 0.5340 0.5978 0.034 Uiso 1 1 calc R . . C24_2 C 0.83081(9) 0.4341(4) 0.49788(8) 0.0234(6) Uani 1 1 d . . . H24A_2 H 0.8095 0.3278 0.5041 0.028 Uiso 1 1 calc R . . H24B_2 H 0.8081 0.5034 0.4725 0.028 Uiso 1 1 calc R . . C25_2 C 0.86054(10) 0.3023(4) 0.44628(7) 0.0244(6) Uani 1 1 d . . . H25A_2 H 0.8240 0.2517 0.4343 0.029 Uiso 1 1 calc R . . H25B_2 H 0.8839 0.1994 0.4416 0.029 Uiso 1 1 calc R . . C26_2 C 0.89391(10) 0.1498(4) 0.51526(8) 0.0241(6) Uani 1 1 d . . . H26A_2 H 0.9094 0.0574 0.5008 0.029 Uiso 1 1 calc R . . H26B_2 H 0.8635 0.0804 0.5182 0.029 Uiso 1 1 calc R . . C27_2 C 0.86676(16) 1.2581(6) 0.75221(10) 0.0602(11) Uani 1 1 d . . . H27A_2 H 0.8627 1.4005 0.7428 0.072 Uiso 1 1 calc R . . H27B_2 H 0.9003 1.2463 0.7761 0.072 Uiso 1 1 calc R . . C28_2 C 0.8196(2) 1.1977(6) 0.76531(14) 0.0969(18) Uani 1 1 d . . . H28A_2 H 0.7874 1.1896 0.7402 0.116 Uiso 1 1 calc R . . H28B_2 H 0.8266 1.0602 0.7773 0.116 Uiso 1 1 calc R . . C29_2 C 0.8089(2) 1.3279(8) 0.79387(15) 0.0995(17) Uani 1 1 d . . . H29A_2 H 0.8046 1.4688 0.7836 0.119 Uiso 1 1 calc R . . H29B_2 H 0.8389 1.3246 0.8205 0.119 Uiso 1 1 calc R . . C30_2 C 0.7595(2) 1.2614(9) 0.79979(15) 0.1068(19) Uani 1 1 d . . . H30A_2 H 0.7532 1.3500 0.8198 0.160 Uiso 1 1 calc R . . H30B_2 H 0.7636 1.1216 0.8098 0.160 Uiso 1 1 calc R . . H30C_2 H 0.7295 1.2695 0.7736 0.160 Uiso 1 1 calc R . . O1W O 0.73472(10) 0.5848(4) 0.61251(8) 0.0596(7) Uani 1 1 d D . . H11W H 0.7675(14) 0.508(7) 0.6345(10) 0.140(11) Uiso 1 1 d D . . H12W H 0.7297(19) 0.499(7) 0.5862(9) 0.140(11) Uiso 1 1 d D . . O2W O 0.75990(10) 0.0942(4) 0.35968(8) 0.0531(6) Uani 1 1 d D . . H21W H 0.7301(14) 0.032(7) 0.3393(10) 0.140(11) Uiso 1 1 d D . . H22W H 0.7645(19) 0.046(7) 0.3875(7) 0.140(11) Uiso 1 1 d 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 Cu1_1 0.01872(17) 0.01990(17) 0.02778(19) 0.00027(13) 0.00673(13) 0.00241(13) Cl1_1 0.0227(3) 0.0237(3) 0.0448(4) 0.0005(3) 0.0111(3) 0.0053(3) Cl2_1 0.0223(3) 0.0306(4) 0.0405(4) 0.0015(3) 0.0069(3) 0.0017(3) O1_1 0.0627(16) 0.0408(13) 0.0347(13) 0.0042(10) 0.0098(11) -0.0180(12) N1_1 0.0445(15) 0.0376(14) 0.0231(13) 0.0062(11) 0.0080(11) 0.0004(12) C1_1 0.0461(19) 0.0335(17) 0.0260(16) 0.0005(13) 0.0101(13) -0.0033(14) O2_1 0.0482(14) 0.0719(17) 0.0239(12) 0.0063(11) -0.0007(10) -0.0067(12) N2_1 0.0219(12) 0.0274(12) 0.0282(13) 0.0060(10) 0.0096(10) 0.0063(9) C2_1 0.0328(15) 0.0301(15) 0.0239(15) 0.0024(12) 0.0099(12) -0.0003(12) O3_1 0.0217(9) 0.0247(10) 0.0294(10) 0.0041(8) 0.0085(8) 0.0031(8) N3_1 0.0230(11) 0.0202(11) 0.0294(12) 0.0001(9) 0.0123(10) -0.0032(9) C3_1 0.0315(16) 0.0351(17) 0.0279(16) 0.0006(13) 0.0068(12) -0.0083(13) N4_1 0.0210(11) 0.0237(12) 0.0273(12) 0.0027(9) 0.0076(9) 0.0000(9) C4_1 0.0248(15) 0.0393(17) 0.0252(15) 0.0031(13) 0.0025(12) -0.0025(13) N5_1 0.0216(11) 0.0195(11) 0.0218(11) 0.0025(9) 0.0072(9) 0.0007(9) C5_1 0.0222(14) 0.0291(15) 0.0229(14) 0.0038(11) 0.0086(11) 0.0021(11) C6_1 0.0238(14) 0.0265(14) 0.0235(14) -0.0039(11) 0.0093(11) -0.0021(11) C7_1 0.0367(17) 0.0367(17) 0.0289(16) -0.0001(13) 0.0119(13) -0.0074(13) C8_1 0.0443(19) 0.047(2) 0.0326(18) -0.0064(15) 0.0051(14) -0.0213(15) C9_1 0.0394(18) 0.059(2) 0.0264(16) -0.0048(15) 0.0026(13) -0.0149(16) C10_1 0.0315(16) 0.0404(17) 0.0197(14) -0.0010(12) 0.0059(12) -0.0034(13) C11_1 0.0382(17) 0.0448(19) 0.0272(16) -0.0006(14) 0.0066(13) 0.0010(15) C12_1 0.0270(14) 0.0300(15) 0.0208(14) -0.0034(11) 0.0079(11) 0.0006(12) C13_1 0.0183(13) 0.0205(14) 0.0247(14) -0.0012(11) 0.0049(11) -0.0004(11) C14_1 0.0236(14) 0.0243(14) 0.0281(15) 0.0028(11) 0.0127(11) -0.0014(11) C15_1 0.0328(16) 0.0343(16) 0.0251(15) 0.0023(13) 0.0076(12) 0.0015(13) C16_1 0.0426(18) 0.0389(18) 0.0248(15) -0.0036(13) 0.0096(13) -0.0071(14) C17_1 0.0462(18) 0.0279(16) 0.0352(17) -0.0063(13) 0.0215(14) -0.0060(14) C18_1 0.0320(15) 0.0201(14) 0.0394(17) 0.0017(12) 0.0200(13) -0.0017(12) C19_1 0.0240(14) 0.0215(14) 0.0268(15) 0.0025(11) 0.0077(11) -0.0008(11) C20_1 0.0352(16) 0.0269(15) 0.0314(16) -0.0013(12) 0.0096(13) 0.0030(12) C21_1 0.0421(18) 0.0357(17) 0.0258(16) -0.0041(13) 0.0058(13) -0.0046(14) C22_1 0.0272(15) 0.0393(17) 0.0287(16) 0.0051(13) 0.0019(12) 0.0015(13) C23_1 0.0200(14) 0.0327(16) 0.0334(16) 0.0048(13) 0.0058(12) 0.0041(12) C24_1 0.0196(13) 0.0249(14) 0.0261(14) 0.0020(11) 0.0079(11) -0.0003(11) C25_1 0.0250(14) 0.0239(14) 0.0221(14) 0.0024(11) 0.0060(11) 0.0032(11) C26_1 0.0263(14) 0.0204(14) 0.0287(15) 0.0008(11) 0.0065(12) 0.0013(11) C27_1 0.055(2) 0.047(2) 0.0301(17) 0.0140(15) 0.0138(15) 0.0052(16) C28_1 0.058(2) 0.059(2) 0.0325(18) 0.0089(16) 0.0157(16) -0.0023(18) C29_1 0.061(2) 0.061(2) 0.053(2) 0.0052(19) 0.0257(19) 0.001(2) C30_1 0.067(3) 0.089(3) 0.058(3) 0.007(2) 0.021(2) -0.016(2) Cu1_2 0.01973(17) 0.01982(17) 0.02407(18) -0.00119(13) 0.00672(13) -0.00353(13) Cl1_2 0.0239(3) 0.0223(3) 0.0378(4) -0.0030(3) 0.0109(3) -0.0070(3) Cl2_2 0.0225(3) 0.0286(4) 0.0406(4) -0.0034(3) 0.0076(3) -0.0029(3) O1_2 0.0604(15) 0.0449(13) 0.0359(13) -0.0045(10) 0.0168(11) 0.0162(12) N1_2 0.0485(16) 0.0439(16) 0.0230(13) -0.0066(11) 0.0117(12) 0.0060(13) C1_2 0.0375(17) 0.0362(17) 0.0312(17) -0.0029(13) 0.0152(13) 0.0040(14) N2_2 0.0182(11) 0.0316(13) 0.0252(12) -0.0057(10) 0.0065(9) -0.0069(9) O2_2 0.0817(19) 0.0776(18) 0.0235(13) -0.0054(12) 0.0013(12) 0.0257(15) C2_2 0.0272(14) 0.0324(15) 0.0270(15) -0.0022(12) 0.0102(12) 0.0004(12) O3_2 0.0234(10) 0.0231(10) 0.0326(11) -0.0063(8) 0.0112(8) -0.0045(8) N3_2 0.0240(12) 0.0207(11) 0.0257(12) -0.0005(9) 0.0105(9) 0.0004(9) C3_2 0.0272(15) 0.0308(16) 0.0284(15) 0.0009(12) 0.0080(12) 0.0057(12) C4_2 0.0228(14) 0.0374(16) 0.0213(14) 0.0014(12) 0.0039(11) 0.0013(12) N4_2 0.0195(11) 0.0225(12) 0.0261(12) -0.0032(9) 0.0080(9) -0.0019(9) C5_2 0.0186(13) 0.0295(15) 0.0270(15) -0.0037(11) 0.0105(11) -0.0033(11) N5_2 0.0216(11) 0.0188(11) 0.0203(11) -0.0011(9) 0.0055(9) -0.0005(9) C6_2 0.0203(13) 0.0290(15) 0.0255(14) 0.0002(12) 0.0083(11) 0.0001(11) C7_2 0.0322(16) 0.0338(16) 0.0305(16) -0.0004(13) 0.0110(13) 0.0044(13) C8_2 0.0433(18) 0.0395(18) 0.0348(17) 0.0077(14) 0.0111(14) 0.0167(14) C9_2 0.0389(18) 0.051(2) 0.0271(16) 0.0037(14) 0.0040(13) 0.0126(15) C10_2 0.0300(15) 0.0384(17) 0.0217(15) -0.0004(12) 0.0049(12) 0.0037(13) C11_2 0.0453(19) 0.052(2) 0.0241(17) -0.0021(15) 0.0076(14) 0.0043(16) C12_2 0.0227(14) 0.0295(15) 0.0256(15) -0.0008(12) 0.0077(11) 0.0001(11) C13_2 0.0211(13) 0.0188(13) 0.0222(14) 0.0020(10) 0.0060(11) 0.0007(11) C14_2 0.0238(14) 0.0250(14) 0.0246(14) -0.0015(11) 0.0096(11) 0.0025(11) C15_2 0.0364(16) 0.0323(16) 0.0245(15) -0.0016(12) 0.0079(12) 0.0016(13) C16_2 0.054(2) 0.0334(17) 0.0271(16) 0.0042(13) 0.0152(14) 0.0054(15) C17_2 0.0496(19) 0.0233(15) 0.0335(17) 0.0064(13) 0.0213(14) 0.0050(13) C18_2 0.0329(15) 0.0184(13) 0.0325(16) 0.0006(12) 0.0148(12) 0.0012(11) C19_2 0.0214(13) 0.0226(14) 0.0249(14) -0.0012(11) 0.0082(11) 0.0010(11) C20_2 0.0307(15) 0.0238(15) 0.0288(15) 0.0011(12) 0.0095(12) -0.0011(12) C21_2 0.0368(17) 0.0329(16) 0.0258(16) 0.0020(12) 0.0085(13) 0.0035(13) C22_2 0.0278(15) 0.0387(17) 0.0236(15) -0.0035(13) 0.0023(12) -0.0003(13) C23_2 0.0229(14) 0.0299(15) 0.0285(15) -0.0050(12) 0.0066(12) -0.0040(11) C24_2 0.0182(13) 0.0253(14) 0.0268(14) -0.0026(11) 0.0087(11) -0.0027(11) C25_2 0.0272(14) 0.0239(14) 0.0199(13) -0.0026(11) 0.0061(11) -0.0026(11) C26_2 0.0254(14) 0.0177(13) 0.0255(14) -0.0016(11) 0.0052(11) -0.0028(11) C27_2 0.090(3) 0.055(2) 0.0330(19) -0.0137(17) 0.0197(19) 0.011(2) C28_2 0.199(6) 0.058(3) 0.072(3) -0.004(2) 0.093(4) -0.005(3) C29_2 0.121(5) 0.105(4) 0.078(4) -0.012(3) 0.045(3) 0.012(4) C30_2 0.107(4) 0.141(5) 0.093(4) 0.021(4) 0.062(3) 0.002(4) O1W 0.0607(17) 0.0522(16) 0.0612(17) 0.0032(13) 0.0174(13) 0.0037(13) O2W 0.0499(15) 0.0512(15) 0.0532(16) -0.0025(12) 0.0138(12) -0.0088(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1_1 N3_1 1.996(2) . ? Cu1_1 N4_1 2.010(2) . ? Cu1_1 N5_1 2.058(2) . ? Cu1_1 Cl1_1 2.2454(7) . ? Cu1_1 O3_1 2.3155(18) . ? O1_1 C1_1 1.215(3) . ? N1_1 C11_1 1.395(4) . ? N1_1 C1_1 1.399(4) . ? N1_1 C27_1 1.480(4) . ? C1_1 C2_1 1.479(4) . ? O2_1 C11_1 1.219(4) . ? N2_1 C13_1 1.337(3) . ? N2_1 C5_1 1.422(3) . ? N2_1 H2A_1 0.8800 . ? C2_1 C3_1 1.385(4) . ? C2_1 C12_1 1.404(4) . ? O3_1 C13_1 1.236(3) . ? N3_1 C18_1 1.347(3) . ? N3_1 C14_1 1.350(3) . ? C3_1 C4_1 1.403(4) . ? C3_1 H3_1 0.9500 . ? N4_1 C19_1 1.347(3) . ? N4_1 C23_1 1.347(3) . ? C4_1 C5_1 1.367(4) . ? C4_1 H4_1 0.9500 . ? N5_1 C25_1 1.482(3) . ? N5_1 C26_1 1.485(3) . ? N5_1 C24_1 1.489(3) . ? C5_1 C6_1 1.427(3) . ? C6_1 C7_1 1.413(4) . ? C6_1 C12_1 1.418(4) . ? C7_1 C8_1 1.374(4) . ? C7_1 H7_1 0.9500 . ? C8_1 C9_1 1.401(4) . ? C8_1 H8_1 0.9500 . ? C9_1 C10_1 1.372(4) . ? C9_1 H9_1 0.9500 . ? C10_1 C12_1 1.417(4) . ? C10_1 C11_1 1.482(4) . ? C13_1 C24_1 1.505(3) . ? C14_1 C15_1 1.375(4) . ? C14_1 C25_1 1.503(4) . ? C15_1 C16_1 1.379(4) . ? C15_1 H15_1 0.9500 . ? C16_1 C17_1 1.379(4) . ? C16_1 H16_1 0.9500 . ? C17_1 C18_1 1.374(4) . ? C17_1 H17_1 0.9500 . ? C18_1 H18_1 0.9500 . ? C19_1 C20_1 1.376(4) . ? C19_1 C26_1 1.508(3) . ? C20_1 C21_1 1.381(4) . ? C20_1 H20_1 0.9500 . ? C21_1 C22_1 1.377(4) . ? C21_1 H21_1 0.9500 . ? C22_1 C23_1 1.377(4) . ? C22_1 H22_1 0.9500 . ? C23_1 H23_1 0.9500 . ? C24_1 H24A_1 0.9900 . ? C24_1 H24B_1 0.9900 . ? C25_1 H25A_1 0.9900 . ? C25_1 H25B_1 0.9900 . ? C26_1 H26A_1 0.9900 . ? C26_1 H26B_1 0.9900 . ? C27_1 C28_1 1.520(5) . ? C27_1 H27A_1 0.9900 . ? C27_1 H27B_1 0.9900 . ? C28_1 C29_1 1.526(5) . ? C28_1 H28A_1 0.9900 . ? C28_1 H28B_1 0.9900 . ? C29_1 C30_1 1.513(5) . ? C29_1 H29A_1 0.9900 . ? C29_1 H29B_1 0.9900 . ? C30_1 H30A_1 0.9800 . ? C30_1 H30B_1 0.9800 . ? C30_1 H30C_1 0.9800 . ? Cu1_2 N3_2 2.007(2) . ? Cu1_2 N4_2 2.011(2) . ? Cu1_2 N5_2 2.058(2) . ? Cu1_2 Cl1_2 2.2532(7) . ? Cu1_2 O3_2 2.3052(18) . ? O1_2 C1_2 1.219(3) . ? N1_2 C11_2 1.394(4) . ? N1_2 C1_2 1.401(4) . ? N1_2 C27_2 1.481(4) . ? C1_2 C2_2 1.473(4) . ? N2_2 C13_2 1.329(3) . ? N2_2 C5_2 1.424(3) . ? N2_2 H2B_2 0.8800 . ? O2_2 C11_2 1.222(3) . ? C2_2 C3_2 1.379(4) . ? C2_2 C12_2 1.413(4) . ? O3_2 C13_2 1.238(3) . ? N3_2 C18_2 1.348(3) . ? N3_2 C14_2 1.354(3) . ? C3_2 C4_2 1.404(4) . ? C3_2 H3_2 0.9500 . ? C4_2 C5_2 1.373(4) . ? C4_2 H4_2 0.9500 . ? N4_2 C23_2 1.344(3) . ? N4_2 C19_2 1.349(3) . ? C5_2 C6_2 1.423(4) . ? N5_2 C26_2 1.484(3) . ? N5_2 C25_2 1.485(3) . ? N5_2 C24_2 1.489(3) . ? C6_2 C7_2 1.406(4) . ? C6_2 C12_2 1.420(4) . ? C7_2 C8_2 1.370(4) . ? C7_2 H7_2 0.9500 . ? C8_2 C9_2 1.403(4) . ? C8_2 H8_2 0.9500 . ? C9_2 C10_2 1.363(4) . ? C9_2 H9_2 0.9500 . ? C10_2 C12_2 1.412(4) . ? C10_2 C11_2 1.480(4) . ? C13_2 C24_2 1.509(3) . ? C14_2 C15_2 1.371(4) . ? C14_2 C25_2 1.503(4) . ? C15_2 C16_2 1.388(4) . ? C15_2 H15_2 0.9500 . ? C16_2 C17_2 1.369(4) . ? C16_2 H16_2 0.9500 . ? C17_2 C18_2 1.384(4) . ? C17_2 H17_2 0.9500 . ? C18_2 H18_2 0.9500 . ? C19_2 C20_2 1.382(4) . ? C19_2 C26_2 1.509(3) . ? C20_2 C21_2 1.386(4) . ? C20_2 H20_2 0.9500 . ? C21_2 C22_2 1.383(4) . ? C21_2 H21_2 0.9500 . ? C22_2 C23_2 1.367(4) . ? C22_2 H22_2 0.9500 . ? C23_2 H23_2 0.9500 . ? C24_2 H24A_2 0.9900 . ? C24_2 H24B_2 0.9900 . ? C25_2 H25A_2 0.9900 . ? C25_2 H25B_2 0.9900 . ? C26_2 H26A_2 0.9900 . ? C26_2 H26B_2 0.9900 . ? C27_2 C28_2 1.579(6) . ? C27_2 H27A_2 0.9900 . ? C27_2 H27B_2 0.9900 . ? C28_2 C29_2 1.436(6) . ? C28_2 H28A_2 0.9900 . ? C28_2 H28B_2 0.9900 . ? C29_2 C30_2 1.513(7) . ? C29_2 H29A_2 0.9900 . ? C29_2 H29B_2 0.9900 . ? C30_2 H30A_2 0.9800 . ? C30_2 H30B_2 0.9800 . ? C30_2 H30C_2 0.9800 . ? O1W H11W 1.071(19) . ? O1W H12W 1.052(19) . ? O2W H21W 0.957(19) . ? O2W H22W 0.994(19) . ? 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 N3_1 Cu1_1 N4_1 163.00(8) . . ? N3_1 Cu1_1 N5_1 82.16(8) . . ? N4_1 Cu1_1 N5_1 83.21(8) . . ? N3_1 Cu1_1 Cl1_1 96.98(6) . . ? N4_1 Cu1_1 Cl1_1 97.66(6) . . ? N5_1 Cu1_1 Cl1_1 179.13(7) . . ? N3_1 Cu1_1 O3_1 104.99(7) . . ? N4_1 Cu1_1 O3_1 80.91(7) . . ? N5_1 Cu1_1 O3_1 80.11(7) . . ? Cl1_1 Cu1_1 O3_1 99.96(5) . . ? C11_1 N1_1 C1_1 124.7(2) . . ? C11_1 N1_1 C27_1 116.9(2) . . ? C1_1 N1_1 C27_1 118.4(3) . . ? O1_1 C1_1 N1_1 120.4(3) . . ? O1_1 C1_1 C2_1 122.7(3) . . ? N1_1 C1_1 C2_1 116.9(3) . . ? C13_1 N2_1 C5_1 122.4(2) . . ? C13_1 N2_1 H2A_1 118.8 . . ? C5_1 N2_1 H2A_1 118.8 . . ? C3_1 C2_1 C12_1 119.7(3) . . ? C3_1 C2_1 C1_1 119.6(3) . . ? C12_1 C2_1 C1_1 120.7(2) . . ? C13_1 O3_1 Cu1_1 108.43(16) . . ? C18_1 N3_1 C14_1 118.2(2) . . ? C18_1 N3_1 Cu1_1 127.58(19) . . ? C14_1 N3_1 Cu1_1 114.23(17) . . ? C2_1 C3_1 C4_1 120.0(3) . . ? C2_1 C3_1 H3_1 120.0 . . ? C4_1 C3_1 H3_1 120.0 . . ? C19_1 N4_1 C23_1 118.6(2) . . ? C19_1 N4_1 Cu1_1 114.01(17) . . ? C23_1 N4_1 Cu1_1 126.73(19) . . ? C5_1 C4_1 C3_1 121.2(3) . . ? C5_1 C4_1 H4_1 119.4 . . ? C3_1 C4_1 H4_1 119.4 . . ? C25_1 N5_1 C26_1 112.54(19) . . ? C25_1 N5_1 C24_1 108.83(19) . . ? C26_1 N5_1 C24_1 112.3(2) . . ? C25_1 N5_1 Cu1_1 106.60(15) . . ? C26_1 N5_1 Cu1_1 106.49(15) . . ? C24_1 N5_1 Cu1_1 109.91(15) . . ? C4_1 C5_1 N2_1 119.8(2) . . ? C4_1 C5_1 C6_1 120.5(2) . . ? N2_1 C5_1 C6_1 119.7(2) . . ? C7_1 C6_1 C12_1 118.9(2) . . ? C7_1 C6_1 C5_1 123.3(2) . . ? C12_1 C6_1 C5_1 117.8(2) . . ? C8_1 C7_1 C6_1 120.9(3) . . ? C8_1 C7_1 H7_1 119.6 . . ? C6_1 C7_1 H7_1 119.6 . . ? C7_1 C8_1 C9_1 120.2(3) . . ? C7_1 C8_1 H8_1 119.9 . . ? C9_1 C8_1 H8_1 119.9 . . ? C10_1 C9_1 C8_1 120.4(3) . . ? C10_1 C9_1 H9_1 119.8 . . ? C8_1 C9_1 H9_1 119.8 . . ? C9_1 C10_1 C12_1 120.7(3) . . ? C9_1 C10_1 C11_1 119.1(3) . . ? C12_1 C10_1 C11_1 120.1(3) . . ? O2_1 C11_1 N1_1 120.3(3) . . ? O2_1 C11_1 C10_1 122.6(3) . . ? N1_1 C11_1 C10_1 117.1(2) . . ? C2_1 C12_1 C10_1 120.3(3) . . ? C2_1 C12_1 C6_1 120.8(2) . . ? C10_1 C12_1 C6_1 118.9(2) . . ? O3_1 C13_1 N2_1 123.1(2) . . ? O3_1 C13_1 C24_1 121.7(2) . . ? N2_1 C13_1 C24_1 115.1(2) . . ? N3_1 C14_1 C15_1 121.9(2) . . ? N3_1 C14_1 C25_1 115.6(2) . . ? C15_1 C14_1 C25_1 122.4(2) . . ? C14_1 C15_1 C16_1 119.6(3) . . ? C14_1 C15_1 H15_1 120.2 . . ? C16_1 C15_1 H15_1 120.2 . . ? C15_1 C16_1 C17_1 118.8(3) . . ? C15_1 C16_1 H16_1 120.6 . . ? C17_1 C16_1 H16_1 120.6 . . ? C18_1 C17_1 C16_1 119.2(3) . . ? C18_1 C17_1 H17_1 120.4 . . ? C16_1 C17_1 H17_1 120.4 . . ? N3_1 C18_1 C17_1 122.4(3) . . ? N3_1 C18_1 H18_1 118.8 . . ? C17_1 C18_1 H18_1 118.8 . . ? N4_1 C19_1 C20_1 122.0(2) . . ? N4_1 C19_1 C26_1 115.1(2) . . ? C20_1 C19_1 C26_1 122.8(2) . . ? C19_1 C20_1 C21_1 119.2(3) . . ? C19_1 C20_1 H20_1 120.4 . . ? C21_1 C20_1 H20_1 120.4 . . ? C22_1 C21_1 C20_1 119.1(3) . . ? C22_1 C21_1 H21_1 120.5 . . ? C20_1 C21_1 H21_1 120.5 . . ? C21_1 C22_1 C23_1 119.2(3) . . ? C21_1 C22_1 H22_1 120.4 . . ? C23_1 C22_1 H22_1 120.4 . . ? N4_1 C23_1 C22_1 122.0(3) . . ? N4_1 C23_1 H23_1 119.0 . . ? C22_1 C23_1 H23_1 119.0 . . ? N5_1 C24_1 C13_1 113.7(2) . . ? N5_1 C24_1 H24A_1 108.8 . . ? C13_1 C24_1 H24A_1 108.8 . . ? N5_1 C24_1 H24B_1 108.8 . . ? C13_1 C24_1 H24B_1 108.8 . . ? H24A_1 C24_1 H24B_1 107.7 . . ? N5_1 C25_1 C14_1 109.6(2) . . ? N5_1 C25_1 H25A_1 109.8 . . ? C14_1 C25_1 H25A_1 109.8 . . ? N5_1 C25_1 H25B_1 109.8 . . ? C14_1 C25_1 H25B_1 109.8 . . ? H25A_1 C25_1 H25B_1 108.2 . . ? N5_1 C26_1 C19_1 110.7(2) . . ? N5_1 C26_1 H26A_1 109.5 . . ? C19_1 C26_1 H26A_1 109.5 . . ? N5_1 C26_1 H26B_1 109.5 . . ? C19_1 C26_1 H26B_1 109.5 . . ? H26A_1 C26_1 H26B_1 108.1 . . ? N1_1 C27_1 C28_1 112.9(3) . . ? N1_1 C27_1 H27A_1 109.0 . . ? C28_1 C27_1 H27A_1 109.0 . . ? N1_1 C27_1 H27B_1 109.0 . . ? C28_1 C27_1 H27B_1 109.0 . . ? H27A_1 C27_1 H27B_1 107.8 . . ? C27_1 C28_1 C29_1 115.7(3) . . ? C27_1 C28_1 H28A_1 108.3 . . ? C29_1 C28_1 H28A_1 108.3 . . ? C27_1 C28_1 H28B_1 108.3 . . ? C29_1 C28_1 H28B_1 108.3 . . ? H28A_1 C28_1 H28B_1 107.4 . . ? C30_1 C29_1 C28_1 115.5(3) . . ? C30_1 C29_1 H29A_1 108.4 . . ? C28_1 C29_1 H29A_1 108.4 . . ? C30_1 C29_1 H29B_1 108.4 . . ? C28_1 C29_1 H29B_1 108.4 . . ? H29A_1 C29_1 H29B_1 107.5 . . ? C29_1 C30_1 H30A_1 109.5 . . ? C29_1 C30_1 H30B_1 109.5 . . ? H30A_1 C30_1 H30B_1 109.5 . . ? C29_1 C30_1 H30C_1 109.5 . . ? H30A_1 C30_1 H30C_1 109.5 . . ? H30B_1 C30_1 H30C_1 109.5 . . ? N3_2 Cu1_2 N4_2 163.51(8) . . ? N3_2 Cu1_2 N5_2 81.69(8) . . ? N4_2 Cu1_2 N5_2 83.24(8) . . ? N3_2 Cu1_2 Cl1_2 97.90(6) . . ? N4_2 Cu1_2 Cl1_2 97.37(6) . . ? N5_2 Cu1_2 Cl1_2 178.25(6) . . ? N3_2 Cu1_2 O3_2 102.63(7) . . ? N4_2 Cu1_2 O3_2 81.31(7) . . ? N5_2 Cu1_2 O3_2 80.37(7) . . ? Cl1_2 Cu1_2 O3_2 98.08(5) . . ? C11_2 N1_2 C1_2 124.4(2) . . ? C11_2 N1_2 C27_2 118.2(3) . . ? C1_2 N1_2 C27_2 117.1(3) . . ? O1_2 C1_2 N1_2 119.4(3) . . ? O1_2 C1_2 C2_2 123.3(3) . . ? N1_2 C1_2 C2_2 117.3(3) . . ? C13_2 N2_2 C5_2 122.8(2) . . ? C13_2 N2_2 H2B_2 118.6 . . ? C5_2 N2_2 H2B_2 118.6 . . ? C3_2 C2_2 C12_2 119.9(3) . . ? C3_2 C2_2 C1_2 119.9(3) . . ? C12_2 C2_2 C1_2 120.1(2) . . ? C13_2 O3_2 Cu1_2 107.98(16) . . ? C18_2 N3_2 C14_2 118.6(2) . . ? C18_2 N3_2 Cu1_2 127.16(18) . . ? C14_2 N3_2 Cu1_2 114.19(17) . . ? C2_2 C3_2 C4_2 120.3(3) . . ? C2_2 C3_2 H3_2 119.9 . . ? C4_2 C3_2 H3_2 119.9 . . ? C5_2 C4_2 C3_2 120.7(2) . . ? C5_2 C4_2 H4_2 119.6 . . ? C3_2 C4_2 H4_2 119.6 . . ? C23_2 N4_2 C19_2 118.6(2) . . ? C23_2 N4_2 Cu1_2 127.25(18) . . ? C19_2 N4_2 Cu1_2 113.81(16) . . ? C4_2 C5_2 C6_2 120.7(2) . . ? C4_2 C5_2 N2_2 120.0(2) . . ? C6_2 C5_2 N2_2 119.2(2) . . ? C26_2 N5_2 C25_2 112.50(19) . . ? C26_2 N5_2 C24_2 112.5(2) . . ? C25_2 N5_2 C24_2 108.80(19) . . ? C26_2 N5_2 Cu1_2 106.79(14) . . ? C25_2 N5_2 Cu1_2 106.21(15) . . ? C24_2 N5_2 Cu1_2 109.83(15) . . ? C7_2 C6_2 C12_2 118.9(2) . . ? C7_2 C6_2 C5_2 123.2(2) . . ? C12_2 C6_2 C5_2 117.9(2) . . ? C8_2 C7_2 C6_2 120.8(3) . . ? C8_2 C7_2 H7_2 119.6 . . ? C6_2 C7_2 H7_2 119.6 . . ? C7_2 C8_2 C9_2 120.3(3) . . ? C7_2 C8_2 H8_2 119.9 . . ? C9_2 C8_2 H8_2 119.9 . . ? C10_2 C9_2 C8_2 120.3(3) . . ? C10_2 C9_2 H9_2 119.8 . . ? C8_2 C9_2 H9_2 119.8 . . ? C9_2 C10_2 C12_2 120.8(3) . . ? C9_2 C10_2 C11_2 119.5(3) . . ? C12_2 C10_2 C11_2 119.7(3) . . ? O2_2 C11_2 N1_2 120.1(3) . . ? O2_2 C11_2 C10_2 122.3(3) . . ? N1_2 C11_2 C10_2 117.6(2) . . ? C10_2 C12_2 C2_2 120.7(2) . . ? C10_2 C12_2 C6_2 118.9(2) . . ? C2_2 C12_2 C6_2 120.4(2) . . ? O3_2 C13_2 N2_2 122.8(2) . . ? O3_2 C13_2 C24_2 121.6(2) . . ? N2_2 C13_2 C24_2 115.6(2) . . ? N3_2 C14_2 C15_2 122.0(2) . . ? N3_2 C14_2 C25_2 115.0(2) . . ? C15_2 C14_2 C25_2 122.9(2) . . ? C14_2 C15_2 C16_2 119.1(3) . . ? C14_2 C15_2 H15_2 120.4 . . ? C16_2 C15_2 H15_2 120.4 . . ? C17_2 C16_2 C15_2 119.1(3) . . ? C17_2 C16_2 H16_2 120.5 . . ? C15_2 C16_2 H16_2 120.5 . . ? C16_2 C17_2 C18_2 119.6(3) . . ? C16_2 C17_2 H17_2 120.2 . . ? C18_2 C17_2 H17_2 120.2 . . ? N3_2 C18_2 C17_2 121.5(3) . . ? N3_2 C18_2 H18_2 119.2 . . ? C17_2 C18_2 H18_2 119.2 . . ? N4_2 C19_2 C20_2 121.9(2) . . ? N4_2 C19_2 C26_2 115.7(2) . . ? C20_2 C19_2 C26_2 122.4(2) . . ? C19_2 C20_2 C21_2 118.9(3) . . ? C19_2 C20_2 H20_2 120.5 . . ? C21_2 C20_2 H20_2 120.5 . . ? C22_2 C21_2 C20_2 118.8(3) . . ? C22_2 C21_2 H21_2 120.6 . . ? C20_2 C21_2 H21_2 120.6 . . ? C23_2 C22_2 C21_2 119.4(3) . . ? C23_2 C22_2 H22_2 120.3 . . ? C21_2 C22_2 H22_2 120.3 . . ? N4_2 C23_2 C22_2 122.4(3) . . ? N4_2 C23_2 H23_2 118.8 . . ? C22_2 C23_2 H23_2 118.8 . . ? N5_2 C24_2 C13_2 112.6(2) . . ? N5_2 C24_2 H24A_2 109.1 . . ? C13_2 C24_2 H24A_2 109.1 . . ? N5_2 C24_2 H24B_2 109.1 . . ? C13_2 C24_2 H24B_2 109.1 . . ? H24A_2 C24_2 H24B_2 107.8 . . ? N5_2 C25_2 C14_2 109.0(2) . . ? N5_2 C25_2 H25A_2 109.9 . . ? C14_2 C25_2 H25A_2 109.9 . . ? N5_2 C25_2 H25B_2 109.9 . . ? C14_2 C25_2 H25B_2 109.9 . . ? H25A_2 C25_2 H25B_2 108.3 . . ? N5_2 C26_2 C19_2 110.8(2) . . ? N5_2 C26_2 H26A_2 109.5 . . ? C19_2 C26_2 H26A_2 109.5 . . ? N5_2 C26_2 H26B_2 109.5 . . ? C19_2 C26_2 H26B_2 109.5 . . ? H26A_2 C26_2 H26B_2 108.1 . . ? N1_2 C27_2 C28_2 110.2(3) . . ? N1_2 C27_2 H27A_2 109.6 . . ? C28_2 C27_2 H27A_2 109.6 . . ? N1_2 C27_2 H27B_2 109.6 . . ? C28_2 C27_2 H27B_2 109.6 . . ? H27A_2 C27_2 H27B_2 108.1 . . ? C29_2 C28_2 C27_2 117.4(4) . . ? C29_2 C28_2 H28A_2 108.0 . . ? C27_2 C28_2 H28A_2 108.0 . . ? C29_2 C28_2 H28B_2 108.0 . . ? C27_2 C28_2 H28B_2 108.0 . . ? H28A_2 C28_2 H28B_2 107.2 . . ? C28_2 C29_2 C30_2 110.7(5) . . ? C28_2 C29_2 H29A_2 109.5 . . ? C30_2 C29_2 H29A_2 109.5 . . ? C28_2 C29_2 H29B_2 109.5 . . ? C30_2 C29_2 H29B_2 109.5 . . ? H29A_2 C29_2 H29B_2 108.1 . . ? C29_2 C30_2 H30A_2 109.5 . . ? C29_2 C30_2 H30B_2 109.5 . . ? H30A_2 C30_2 H30B_2 109.5 . . ? C29_2 C30_2 H30C_2 109.5 . . ? H30A_2 C30_2 H30C_2 109.5 . . ? H30B_2 C30_2 H30C_2 109.5 . . ? H11W O1W H12W 100(2) . . ? H21W O2W H22W 111(3) . . ? 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 C11_1 N1_1 C1_1 O1_1 -176.7(3) . . . . ? C27_1 N1_1 C1_1 O1_1 2.9(4) . . . . ? C11_1 N1_1 C1_1 C2_1 4.2(4) . . . . ? C27_1 N1_1 C1_1 C2_1 -176.2(3) . . . . ? O1_1 C1_1 C2_1 C3_1 -0.9(5) . . . . ? N1_1 C1_1 C2_1 C3_1 178.1(3) . . . . ? O1_1 C1_1 C2_1 C12_1 -179.7(3) . . . . ? N1_1 C1_1 C2_1 C12_1 -0.6(4) . . . . ? N3_1 Cu1_1 O3_1 C13_1 74.73(17) . . . . ? N4_1 Cu1_1 O3_1 C13_1 -88.95(17) . . . . ? N5_1 Cu1_1 O3_1 C13_1 -4.32(16) . . . . ? Cl1_1 Cu1_1 O3_1 C13_1 174.79(15) . . . . ? N4_1 Cu1_1 N3_1 C18_1 -163.0(3) . . . . ? N5_1 Cu1_1 N3_1 C18_1 166.1(2) . . . . ? Cl1_1 Cu1_1 N3_1 C18_1 -13.7(2) . . . . ? O3_1 Cu1_1 N3_1 C18_1 88.6(2) . . . . ? N4_1 Cu1_1 N3_1 C14_1 17.0(4) . . . . ? N5_1 Cu1_1 N3_1 C14_1 -13.96(17) . . . . ? Cl1_1 Cu1_1 N3_1 C14_1 166.22(17) . . . . ? O3_1 Cu1_1 N3_1 C14_1 -91.47(18) . . . . ? C12_1 C2_1 C3_1 C4_1 0.8(4) . . . . ? C1_1 C2_1 C3_1 C4_1 -177.9(3) . . . . ? N3_1 Cu1_1 N4_1 C19_1 -23.3(4) . . . . ? N5_1 Cu1_1 N4_1 C19_1 7.50(18) . . . . ? Cl1_1 Cu1_1 N4_1 C19_1 -172.54(17) . . . . ? O3_1 Cu1_1 N4_1 C19_1 88.52(18) . . . . ? N3_1 Cu1_1 N4_1 C23_1 166.4(3) . . . . ? N5_1 Cu1_1 N4_1 C23_1 -162.8(2) . . . . ? Cl1_1 Cu1_1 N4_1 C23_1 17.2(2) . . . . ? O3_1 Cu1_1 N4_1 C23_1 -81.8(2) . . . . ? C2_1 C3_1 C4_1 C5_1 0.5(4) . . . . ? N3_1 Cu1_1 N5_1 C25_1 27.76(15) . . . . ? N4_1 Cu1_1 N5_1 C25_1 -143.54(16) . . . . ? Cl1_1 Cu1_1 N5_1 C25_1 40(4) . . . . ? O3_1 Cu1_1 N5_1 C25_1 134.55(16) . . . . ? N3_1 Cu1_1 N5_1 C26_1 148.11(16) . . . . ? N4_1 Cu1_1 N5_1 C26_1 -23.18(16) . . . . ? Cl1_1 Cu1_1 N5_1 C26_1 160(14) . . . . ? O3_1 Cu1_1 N5_1 C26_1 -105.09(16) . . . . ? N3_1 Cu1_1 N5_1 C24_1 -90.03(16) . . . . ? N4_1 Cu1_1 N5_1 C24_1 98.68(16) . . . . ? Cl1_1 Cu1_1 N5_1 C24_1 -78(4) . . . . ? O3_1 Cu1_1 N5_1 C24_1 16.77(15) . . . . ? C3_1 C4_1 C5_1 N2_1 175.9(3) . . . . ? C3_1 C4_1 C5_1 C6_1 -2.1(4) . . . . ? C13_1 N2_1 C5_1 C4_1 107.1(3) . . . . ? C13_1 N2_1 C5_1 C6_1 -74.9(3) . . . . ? C4_1 C5_1 C6_1 C7_1 -178.5(3) . . . . ? N2_1 C5_1 C6_1 C7_1 3.5(4) . . . . ? C4_1 C5_1 C6_1 C12_1 2.2(4) . . . . ? N2_1 C5_1 C6_1 C12_1 -175.8(2) . . . . ? C12_1 C6_1 C7_1 C8_1 -1.5(4) . . . . ? C5_1 C6_1 C7_1 C8_1 179.3(3) . . . . ? C6_1 C7_1 C8_1 C9_1 1.1(5) . . . . ? C7_1 C8_1 C9_1 C10_1 0.0(5) . . . . ? C8_1 C9_1 C10_1 C12_1 -0.7(5) . . . . ? C8_1 C9_1 C10_1 C11_1 177.5(3) . . . . ? C1_1 N1_1 C11_1 O2_1 176.3(3) . . . . ? C27_1 N1_1 C11_1 O2_1 -3.3(4) . . . . ? C1_1 N1_1 C11_1 C10_1 -4.1(4) . . . . ? C27_1 N1_1 C11_1 C10_1 176.4(3) . . . . ? C9_1 C10_1 C11_1 O2_1 1.7(5) . . . . ? C12_1 C10_1 C11_1 O2_1 179.9(3) . . . . ? C9_1 C10_1 C11_1 N1_1 -177.9(3) . . . . ? C12_1 C10_1 C11_1 N1_1 0.3(4) . . . . ? C3_1 C2_1 C12_1 C10_1 178.4(3) . . . . ? C1_1 C2_1 C12_1 C10_1 -2.8(4) . . . . ? C3_1 C2_1 C12_1 C6_1 -0.7(4) . . . . ? C1_1 C2_1 C12_1 C6_1 178.1(3) . . . . ? C9_1 C10_1 C12_1 C2_1 -178.8(3) . . . . ? C11_1 C10_1 C12_1 C2_1 3.0(4) . . . . ? C9_1 C10_1 C12_1 C6_1 0.3(4) . . . . ? C11_1 C10_1 C12_1 C6_1 -177.9(3) . . . . ? C7_1 C6_1 C12_1 C2_1 179.9(3) . . . . ? C5_1 C6_1 C12_1 C2_1 -0.9(4) . . . . ? C7_1 C6_1 C12_1 C10_1 0.8(4) . . . . ? C5_1 C6_1 C12_1 C10_1 -179.9(2) . . . . ? Cu1_1 O3_1 C13_1 N2_1 172.5(2) . . . . ? Cu1_1 O3_1 C13_1 C24_1 -10.3(3) . . . . ? C5_1 N2_1 C13_1 O3_1 5.0(4) . . . . ? C5_1 N2_1 C13_1 C24_1 -172.3(2) . . . . ? C18_1 N3_1 C14_1 C15_1 -1.1(4) . . . . ? Cu1_1 N3_1 C14_1 C15_1 179.0(2) . . . . ? C18_1 N3_1 C14_1 C25_1 176.1(2) . . . . ? Cu1_1 N3_1 C14_1 C25_1 -3.8(3) . . . . ? N3_1 C14_1 C15_1 C16_1 0.0(4) . . . . ? C25_1 C14_1 C15_1 C16_1 -177.0(3) . . . . ? C14_1 C15_1 C16_1 C17_1 1.0(4) . . . . ? C15_1 C16_1 C17_1 C18_1 -0.9(4) . . . . ? C14_1 N3_1 C18_1 C17_1 1.2(4) . . . . ? Cu1_1 N3_1 C18_1 C17_1 -178.9(2) . . . . ? C16_1 C17_1 C18_1 N3_1 -0.2(4) . . . . ? C23_1 N4_1 C19_1 C20_1 -0.5(4) . . . . ? Cu1_1 N4_1 C19_1 C20_1 -171.6(2) . . . . ? C23_1 N4_1 C19_1 C26_1 -178.1(2) . . . . ? Cu1_1 N4_1 C19_1 C26_1 10.7(3) . . . . ? N4_1 C19_1 C20_1 C21_1 -0.4(4) . . . . ? C26_1 C19_1 C20_1 C21_1 177.0(3) . . . . ? C19_1 C20_1 C21_1 C22_1 1.2(4) . . . . ? C20_1 C21_1 C22_1 C23_1 -1.1(4) . . . . ? C19_1 N4_1 C23_1 C22_1 0.6(4) . . . . ? Cu1_1 N4_1 C23_1 C22_1 170.5(2) . . . . ? C21_1 C22_1 C23_1 N4_1 0.1(4) . . . . ? C25_1 N5_1 C24_1 C13_1 -143.4(2) . . . . ? C26_1 N5_1 C24_1 C13_1 91.3(2) . . . . ? Cu1_1 N5_1 C24_1 C13_1 -27.0(3) . . . . ? O3_1 C13_1 C24_1 N5_1 26.0(3) . . . . ? N2_1 C13_1 C24_1 N5_1 -156.6(2) . . . . ? C26_1 N5_1 C25_1 C14_1 -152.6(2) . . . . ? C24_1 N5_1 C25_1 C14_1 82.2(2) . . . . ? Cu1_1 N5_1 C25_1 C14_1 -36.3(2) . . . . ? N3_1 C14_1 C25_1 N5_1 27.7(3) . . . . ? C15_1 C14_1 C25_1 N5_1 -155.1(2) . . . . ? C25_1 N5_1 C26_1 C19_1 150.8(2) . . . . ? C24_1 N5_1 C26_1 C19_1 -86.0(3) . . . . ? Cu1_1 N5_1 C26_1 C19_1 34.3(2) . . . . ? N4_1 C19_1 C26_1 N5_1 -31.0(3) . . . . ? C20_1 C19_1 C26_1 N5_1 151.4(3) . . . . ? C11_1 N1_1 C27_1 C28_1 -76.5(4) . . . . ? C1_1 N1_1 C27_1 C28_1 103.9(3) . . . . ? N1_1 C27_1 C28_1 C29_1 -61.5(4) . . . . ? C27_1 C28_1 C29_1 C30_1 -67.5(4) . . . . ? C11_2 N1_2 C1_2 O1_2 174.6(3) . . . . ? C27_2 N1_2 C1_2 O1_2 2.2(4) . . . . ? C11_2 N1_2 C1_2 C2_2 -4.8(4) . . . . ? C27_2 N1_2 C1_2 C2_2 -177.2(3) . . . . ? O1_2 C1_2 C2_2 C3_2 2.8(5) . . . . ? N1_2 C1_2 C2_2 C3_2 -177.8(3) . . . . ? O1_2 C1_2 C2_2 C12_2 -174.8(3) . . . . ? N1_2 C1_2 C2_2 C12_2 4.5(4) . . . . ? N3_2 Cu1_2 O3_2 C13_2 77.72(17) . . . . ? N4_2 Cu1_2 O3_2 C13_2 -85.98(17) . . . . ? N5_2 Cu1_2 O3_2 C13_2 -1.43(16) . . . . ? Cl1_2 Cu1_2 O3_2 C13_2 177.74(15) . . . . ? N4_2 Cu1_2 N3_2 C18_2 -172.2(3) . . . . ? N5_2 Cu1_2 N3_2 C18_2 163.7(2) . . . . ? Cl1_2 Cu1_2 N3_2 C18_2 -14.6(2) . . . . ? O3_2 Cu1_2 N3_2 C18_2 85.6(2) . . . . ? N4_2 Cu1_2 N3_2 C14_2 10.1(4) . . . . ? N5_2 Cu1_2 N3_2 C14_2 -14.05(18) . . . . ? Cl1_2 Cu1_2 N3_2 C14_2 167.67(17) . . . . ? O3_2 Cu1_2 N3_2 C14_2 -92.16(18) . . . . ? C12_2 C2_2 C3_2 C4_2 1.9(4) . . . . ? C1_2 C2_2 C3_2 C4_2 -175.8(3) . . . . ? C2_2 C3_2 C4_2 C5_2 0.8(4) . . . . ? N3_2 Cu1_2 N4_2 C23_2 172.5(3) . . . . ? N5_2 Cu1_2 N4_2 C23_2 -163.5(2) . . . . ? Cl1_2 Cu1_2 N4_2 C23_2 14.8(2) . . . . ? O3_2 Cu1_2 N4_2 C23_2 -82.3(2) . . . . ? N3_2 Cu1_2 N4_2 C19_2 -14.8(4) . . . . ? N5_2 Cu1_2 N4_2 C19_2 9.25(17) . . . . ? Cl1_2 Cu1_2 N4_2 C19_2 -172.41(16) . . . . ? O3_2 Cu1_2 N4_2 C19_2 90.49(17) . . . . ? C3_2 C4_2 C5_2 C6_2 -3.8(4) . . . . ? C3_2 C4_2 C5_2 N2_2 172.8(2) . . . . ? C13_2 N2_2 C5_2 C4_2 101.0(3) . . . . ? C13_2 N2_2 C5_2 C6_2 -82.3(3) . . . . ? N3_2 Cu1_2 N5_2 C26_2 149.85(16) . . . . ? N4_2 Cu1_2 N5_2 C26_2 -23.45(15) . . . . ? Cl1_2 Cu1_2 N5_2 C26_2 -134(2) . . . . ? O3_2 Cu1_2 N5_2 C26_2 -105.74(16) . . . . ? N3_2 Cu1_2 N5_2 C25_2 29.58(15) . . . . ? N4_2 Cu1_2 N5_2 C25_2 -143.71(16) . . . . ? Cl1_2 Cu1_2 N5_2 C25_2 106(2) . . . . ? O3_2 Cu1_2 N5_2 C25_2 134.00(16) . . . . ? N3_2 Cu1_2 N5_2 C24_2 -87.91(16) . . . . ? N4_2 Cu1_2 N5_2 C24_2 98.79(16) . . . . ? Cl1_2 Cu1_2 N5_2 C24_2 -11(2) . . . . ? O3_2 Cu1_2 N5_2 C24_2 16.50(15) . . . . ? C4_2 C5_2 C6_2 C7_2 -176.5(3) . . . . ? N2_2 C5_2 C6_2 C7_2 6.9(4) . . . . ? C4_2 C5_2 C6_2 C12_2 3.9(4) . . . . ? N2_2 C5_2 C6_2 C12_2 -172.7(2) . . . . ? C12_2 C6_2 C7_2 C8_2 -0.2(4) . . . . ? C5_2 C6_2 C7_2 C8_2 -179.8(3) . . . . ? C6_2 C7_2 C8_2 C9_2 1.0(5) . . . . ? C7_2 C8_2 C9_2 C10_2 -0.2(5) . . . . ? C8_2 C9_2 C10_2 C12_2 -1.5(5) . . . . ? C8_2 C9_2 C10_2 C11_2 178.0(3) . . . . ? C1_2 N1_2 C11_2 O2_2 -176.0(3) . . . . ? C27_2 N1_2 C11_2 O2_2 -3.7(5) . . . . ? C1_2 N1_2 C11_2 C10_2 3.6(5) . . . . ? C27_2 N1_2 C11_2 C10_2 175.9(3) . . . . ? C9_2 C10_2 C11_2 O2_2 -2.0(5) . . . . ? C12_2 C10_2 C11_2 O2_2 177.5(3) . . . . ? C9_2 C10_2 C11_2 N1_2 178.4(3) . . . . ? C12_2 C10_2 C11_2 N1_2 -2.1(4) . . . . ? C9_2 C10_2 C12_2 C2_2 -178.4(3) . . . . ? C11_2 C10_2 C12_2 C2_2 2.1(4) . . . . ? C9_2 C10_2 C12_2 C6_2 2.3(4) . . . . ? C11_2 C10_2 C12_2 C6_2 -177.2(3) . . . . ? C3_2 C2_2 C12_2 C10_2 179.0(3) . . . . ? C1_2 C2_2 C12_2 C10_2 -3.3(4) . . . . ? C3_2 C2_2 C12_2 C6_2 -1.7(4) . . . . ? C1_2 C2_2 C12_2 C6_2 176.0(3) . . . . ? C7_2 C6_2 C12_2 C10_2 -1.4(4) . . . . ? C5_2 C6_2 C12_2 C10_2 178.2(2) . . . . ? C7_2 C6_2 C12_2 C2_2 179.3(3) . . . . ? C5_2 C6_2 C12_2 C2_2 -1.1(4) . . . . ? Cu1_2 O3_2 C13_2 N2_2 167.5(2) . . . . ? Cu1_2 O3_2 C13_2 C24_2 -15.4(3) . . . . ? C5_2 N2_2 C13_2 O3_2 2.3(4) . . . . ? C5_2 N2_2 C13_2 C24_2 -174.9(2) . . . . ? C18_2 N3_2 C14_2 C15_2 -1.6(4) . . . . ? Cu1_2 N3_2 C14_2 C15_2 176.4(2) . . . . ? C18_2 N3_2 C14_2 C25_2 176.5(2) . . . . ? Cu1_2 N3_2 C14_2 C25_2 -5.6(3) . . . . ? N3_2 C14_2 C15_2 C16_2 0.6(4) . . . . ? C25_2 C14_2 C15_2 C16_2 -177.2(3) . . . . ? C14_2 C15_2 C16_2 C17_2 0.3(4) . . . . ? C15_2 C16_2 C17_2 C18_2 -0.2(4) . . . . ? C14_2 N3_2 C18_2 C17_2 1.6(4) . . . . ? Cu1_2 N3_2 C18_2 C17_2 -176.0(2) . . . . ? C16_2 C17_2 C18_2 N3_2 -0.8(4) . . . . ? C23_2 N4_2 C19_2 C20_2 -1.5(4) . . . . ? Cu1_2 N4_2 C19_2 C20_2 -174.9(2) . . . . ? C23_2 N4_2 C19_2 C26_2 -178.7(2) . . . . ? Cu1_2 N4_2 C19_2 C26_2 7.8(3) . . . . ? N4_2 C19_2 C20_2 C21_2 0.5(4) . . . . ? C26_2 C19_2 C20_2 C21_2 177.5(2) . . . . ? C19_2 C20_2 C21_2 C22_2 0.6(4) . . . . ? C20_2 C21_2 C22_2 C23_2 -0.7(4) . . . . ? C19_2 N4_2 C23_2 C22_2 1.5(4) . . . . ? Cu1_2 N4_2 C23_2 C22_2 173.9(2) . . . . ? C21_2 C22_2 C23_2 N4_2 -0.4(4) . . . . ? C26_2 N5_2 C24_2 C13_2 90.1(2) . . . . ? C25_2 N5_2 C24_2 C13_2 -144.6(2) . . . . ? Cu1_2 N5_2 C24_2 C13_2 -28.7(2) . . . . ? O3_2 C13_2 C24_2 N5_2 31.0(3) . . . . ? N2_2 C13_2 C24_2 N5_2 -151.7(2) . . . . ? C26_2 N5_2 C25_2 C14_2 -156.0(2) . . . . ? C24_2 N5_2 C25_2 C14_2 78.6(2) . . . . ? Cu1_2 N5_2 C25_2 C14_2 -39.5(2) . . . . ? N3_2 C14_2 C25_2 N5_2 31.0(3) . . . . ? C15_2 C14_2 C25_2 N5_2 -151.0(2) . . . . ? C25_2 N5_2 C26_2 C19_2 149.3(2) . . . . ? C24_2 N5_2 C26_2 C19_2 -87.4(2) . . . . ? Cu1_2 N5_2 C26_2 C19_2 33.1(2) . . . . ? N4_2 C19_2 C26_2 N5_2 -28.3(3) . . . . ? C20_2 C19_2 C26_2 N5_2 154.5(2) . . . . ? C11_2 N1_2 C27_2 C28_2 -91.7(4) . . . . ? C1_2 N1_2 C27_2 C28_2 81.2(4) . . . . ? N1_2 C27_2 C28_2 C29_2 -172.6(4) . . . . ? C27_2 C28_2 C29_2 C30_2 174.1(4) . . . . ? _diffrn_measured_fraction_theta_max 0.984 _diffrn_reflns_theta_full 26.02 _diffrn_measured_fraction_theta_full 0.984 _refine_diff_density_max 0.669 _refine_diff_density_min -0.487 _refine_diff_density_rms 0.067