#Supplementary Material (ESI) for Journal of Materials Chemistry #This journal is (c) The Royal Society of Chemistry 2010 data_import _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C28 H33 Cl2 Cu2 N8 O14' _chemical_formula_weight 903.60 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.6057(3) _cell_length_b 11.2046(2) _cell_length_c 18.7297(5) _cell_angle_alpha 90.00 _cell_angle_beta 103.2240(10) _cell_angle_gamma 90.00 _cell_volume 3801.03(14) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 8808 _cell_measurement_theta_min 0.998 _cell_measurement_theta_max 27.485 _exptl_crystal_description block _exptl_crystal_colour brown-black _exptl_crystal_size_max 0.31 _exptl_crystal_size_mid 0.16 _exptl_crystal_size_min 0.11 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.579 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1844 _exptl_absorpt_coefficient_mu 1.333 _exptl_absorpt_correction_type numerical _exptl_absorpt_correction_T_min 0.6826 _exptl_absorpt_correction_T_max 0.8672 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator 'horizonally mounted graphite crystal' _diffrn_measurement_device_type 'KappaCCD' _diffrn_measurement_method 'CCD' _diffrn_detector_area_resol_mean 9 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15089 _diffrn_reflns_av_R_equivalents 0.0374 _diffrn_reflns_av_sigmaI/netI 0.0560 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 2.91 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8651 _reflns_number_gt 5514 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius BV, 1997-2000)' _computing_cell_refinement 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _computing_publication_material ? _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^)+(0.1069P)^2^+3.6276P] 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 8651 _refine_ls_number_parameters 518 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1071 _refine_ls_R_factor_gt 0.0670 _refine_ls_wR_factor_ref 0.2089 _refine_ls_wR_factor_gt 0.1771 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.001 _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 C1 C 0.9072(3) -0.1032(4) 0.5571(4) 0.0727(17) Uani 1 1 d . . . H1A H 0.8893 -0.1794 0.5686 0.109 Uiso 1 1 calc R . . H1B H 0.9529 -0.0855 0.5913 0.109 Uiso 1 1 calc R . . H1C H 0.9152 -0.1049 0.5083 0.109 Uiso 1 1 calc R . . C2 C 0.8521(2) -0.0097(4) 0.5620(3) 0.0492(10) Uani 1 1 d . . . C3 C 0.8638(2) 0.1180(3) 0.5483(2) 0.0415(9) Uani 1 1 d . . . C4 C 0.9359(3) 0.1559(4) 0.5349(3) 0.0573(12) Uani 1 1 d . . . H4A H 0.9351 0.2403 0.5260 0.086 Uiso 1 1 calc R . . H4B H 0.9449 0.1143 0.4930 0.086 Uiso 1 1 calc R . . H4C H 0.9744 0.1375 0.5771 0.086 Uiso 1 1 calc R . . C5 C 0.5109(3) -0.0039(5) 0.6038(4) 0.0757(17) Uani 1 1 d . . . H5A H 0.5221 -0.0869 0.6130 0.114 Uiso 1 1 calc R . . H5B H 0.4690 0.0039 0.5632 0.114 Uiso 1 1 calc R . . H5C H 0.4998 0.0317 0.6466 0.114 Uiso 1 1 calc R . . C6 C 0.5761(2) 0.0577(4) 0.5860(3) 0.0543(11) Uani 1 1 d . . . C7 C 0.5775(2) 0.1871(4) 0.5694(3) 0.0491(10) Uani 1 1 d . . . C8 C 0.5076(3) 0.2557(5) 0.5598(4) 0.0681(14) Uani 1 1 d . . . H8A H 0.5164 0.3374 0.5488 0.102 Uiso 1 1 calc R . . H8B H 0.4902 0.2521 0.6042 0.102 Uiso 1 1 calc R . . H8C H 0.4712 0.2220 0.5202 0.102 Uiso 1 1 calc R . . C9 C 1.0017(3) 0.5550(6) 0.6183(4) 0.0779(17) Uani 1 1 d . . . H9A H 0.9788 0.5038 0.5785 0.117 Uiso 1 1 calc R . . H9B H 1.0338 0.5087 0.6556 0.117 Uiso 1 1 calc R . . H9C H 1.0299 0.6153 0.6006 0.117 Uiso 1 1 calc R . . C10 C 0.9438(3) 0.6128(4) 0.6497(3) 0.0564(12) Uani 1 1 d . . . C11 C 0.9668(4) 0.6954(6) 0.7113(4) 0.0762(16) Uani 1 1 d . . . C12 C 1.0447(5) 0.7178(10) 0.7494(6) 0.131(4) Uani 1 1 d . . . H12A H 1.0463 0.7748 0.7880 0.197 Uiso 1 1 calc R . . H12B H 1.0712 0.7487 0.7151 0.197 Uiso 1 1 calc R . . H12C H 1.0671 0.6445 0.7698 0.197 Uiso 1 1 calc R . . C13 C 0.5869(4) 0.6351(7) 0.6804(5) 0.097(2) Uani 1 1 d . . . H13A H 0.5738 0.5785 0.6411 0.145 Uiso 1 1 calc R . . H13B H 0.5561 0.7044 0.6693 0.145 Uiso 1 1 calc R . . H13C H 0.5802 0.5995 0.7251 0.145 Uiso 1 1 calc R . . C14 C 0.6646(3) 0.6699(5) 0.6893(3) 0.0678(14) Uani 1 1 d . . . C15 C 0.6967(4) 0.7588(7) 0.7457(4) 0.095(2) Uani 1 1 d D . . C16 C 0.644(2) 0.824(5) 0.786(2) 0.139(13) Uani 0.55 1 d PD . . H16A H 0.6721 0.8798 0.8209 0.167 Uiso 0.55 1 calc PR . . H16B H 0.6207 0.7672 0.8115 0.167 Uiso 0.55 1 calc PR . . H16C H 0.6073 0.8669 0.7512 0.167 Uiso 0.55 1 calc PR . . C16A C 0.665(2) 0.804(5) 0.810(2) 0.15(2) Uani 0.45 1 d PD . . H16D H 0.6987 0.8602 0.8383 0.184 Uiso 0.45 1 calc PR . . H16E H 0.6578 0.7382 0.8398 0.184 Uiso 0.45 1 calc PR . . H16F H 0.6184 0.8429 0.7904 0.184 Uiso 0.45 1 calc PR . . C17 C 0.8166(2) 0.3130(3) 0.5301(2) 0.0390(8) Uani 1 1 d . . . C18 C 0.8392(2) 0.3950(3) 0.5855(2) 0.0393(8) Uani 1 1 d . . . H18 H 0.8481 0.3713 0.6343 0.047 Uiso 1 1 calc R . . C19 C 0.8485(2) 0.5137(3) 0.5677(2) 0.0413(9) Uani 1 1 d . . . C20 C 0.8339(3) 0.5490(4) 0.4951(3) 0.0513(10) Uani 1 1 d . . . H20 H 0.8396 0.6284 0.4831 0.062 Uiso 1 1 calc R . . C21 C 0.8109(3) 0.4654(4) 0.4409(3) 0.0546(11) Uani 1 1 d . . . H21 H 0.8015 0.4891 0.3921 0.066 Uiso 1 1 calc R . . C22 C 0.8014(3) 0.3478(4) 0.4572(2) 0.0480(10) Uani 1 1 d . . . H22 H 0.7850 0.2925 0.4200 0.058 Uiso 1 1 calc R . . C23 C 0.6447(2) 0.3544(3) 0.5478(2) 0.0419(9) Uani 1 1 d . . . C24 C 0.6227(3) 0.3970(4) 0.4771(3) 0.0531(11) Uani 1 1 d . . . H24 H 0.6031 0.3449 0.4390 0.064 Uiso 1 1 calc R . . C25 C 0.6295(3) 0.5156(4) 0.4628(3) 0.0582(12) Uani 1 1 d . . . H25 H 0.6148 0.5437 0.4150 0.070 Uiso 1 1 calc R . . C26 C 0.6587(3) 0.5947(4) 0.5200(3) 0.0544(11) Uani 1 1 d . . . H26 H 0.6643 0.6752 0.5106 0.065 Uiso 1 1 calc R . . C27 C 0.6788(2) 0.5508(4) 0.5908(2) 0.0440(9) Uani 1 1 d . . . C28 C 0.6730(2) 0.4309(3) 0.6053(2) 0.0417(9) Uani 1 1 d . . . H28 H 0.6879 0.4020 0.6529 0.050 Uiso 1 1 calc R . . N1 N 0.8738(2) 0.5968(3) 0.6260(2) 0.0468(8) Uani 1 1 d . . . N2 N 0.7075(2) 0.6325(3) 0.6490(2) 0.0517(9) Uani 1 1 d . . . N3 N 0.9120(4) 0.7472(6) 0.7297(3) 0.0937(18) Uani 1 1 d . . . N4 N 0.7635(4) 0.7825(6) 0.7466(4) 0.106(2) Uani 1 1 d . . . N5 N 0.80891(18) 0.1891(3) 0.5479(2) 0.0420(7) Uani 1 1 d . . . N6 N 0.63937(18) 0.2299(3) 0.5626(2) 0.0436(8) Uani 1 1 d . . . N7 N 0.7883(2) -0.0323(3) 0.5750(2) 0.0512(9) Uani 1 1 d . . . N8 N 0.6365(2) 0.0059(3) 0.5832(3) 0.0592(11) Uani 1 1 d . . . O1 O 0.7692(2) -0.1444(3) 0.5851(3) 0.0701(11) Uani 1 1 d D . . O2 O 0.6413(2) -0.1132(3) 0.5958(3) 0.0809(13) Uani 1 1 d D . . O3 O 0.9160(13) 0.8453(18) 0.7759(14) 0.102(6) Uani 0.54 1 d P . . O3A O 0.9352(15) 0.804(2) 0.7943(14) 0.095(6) Uani 0.46 1 d P . . O4 O 0.7938(9) 0.8843(9) 0.7824(6) 0.092(3) Uani 0.60 1 d P . . O4A O 0.8101(15) 0.8305(18) 0.8156(11) 0.124(7) Uani 0.40 1 d P . . O9 O 0.8228(4) 0.4921(6) 0.7598(3) 0.132(2) Uani 1 1 d . . . O10 O 0.9195(5) 0.5156(11) 0.8509(7) 0.241(6) Uani 1 1 d . . . O7 O 0.8044(9) 0.5269(17) 0.8723(7) 0.295(8) Uani 1 1 d . . . O8 O 0.8492(8) 0.3568(12) 0.8536(7) 0.251(6) Uani 1 1 d . . . O14 O 0.5537(10) 0.306(2) 0.7199(7) 0.347(11) Uani 1 1 d . . . O13 O 0.6675(7) 0.2903(15) 0.7682(8) 0.283(8) Uani 1 1 d . . . O11 O 0.5867(12) 0.1369(11) 0.7668(11) 0.349(12) Uani 1 1 d . . . O12 O 0.5822(3) 0.2929(5) 0.8379(3) 0.1058(16) Uani 1 1 d . . . O6 O 0.6823(3) 0.0554(6) 0.4359(3) 0.0990(15) Uani 1 1 d . . . O5 O 0.7627(3) 0.1263(6) 0.7033(3) 0.1105(17) Uani 1 1 d . . . Cl2 Cl 0.60105(11) 0.2516(2) 0.77547(10) 0.0970(6) Uani 1 1 d . . . Cl1 Cl 0.84901(12) 0.4791(3) 0.83390(11) 0.1182(8) Uani 1 1 d . . . Cu2 Cu 0.71917(3) 0.10501(4) 0.56737(3) 0.04793(19) Uani 1 1 d . . . Cu1 Cu 0.81199(4) 0.69031(7) 0.68168(4) 0.0744(3) Uani 1 1 d . . . H1M H 0.705(2) -0.135(9) 0.593(5) 0.16(4) 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 C1 0.064(3) 0.044(2) 0.123(5) 0.013(3) 0.048(3) 0.013(2) C2 0.049(2) 0.0325(19) 0.071(3) 0.0055(19) 0.025(2) 0.0073(17) C3 0.0406(19) 0.0334(18) 0.052(2) 0.0035(17) 0.0143(17) 0.0045(15) C4 0.047(2) 0.047(2) 0.084(4) 0.008(2) 0.027(2) 0.0045(19) C5 0.059(3) 0.063(3) 0.115(5) -0.010(3) 0.040(3) -0.017(3) C6 0.045(2) 0.042(2) 0.079(3) -0.004(2) 0.021(2) -0.0031(18) C7 0.042(2) 0.042(2) 0.066(3) -0.009(2) 0.017(2) -0.0001(17) C8 0.045(2) 0.064(3) 0.097(4) 0.000(3) 0.020(3) 0.005(2) C9 0.053(3) 0.067(3) 0.108(5) 0.003(3) 0.005(3) 0.010(3) C10 0.056(3) 0.041(2) 0.067(3) 0.007(2) 0.004(2) -0.0035(19) C11 0.074(4) 0.073(4) 0.071(4) -0.005(3) -0.004(3) -0.020(3) C12 0.088(5) 0.152(8) 0.128(7) -0.037(6) -0.030(5) -0.028(5) C13 0.085(4) 0.086(4) 0.139(7) -0.030(4) 0.068(4) -0.010(4) C14 0.086(4) 0.054(3) 0.074(3) -0.017(3) 0.040(3) -0.010(3) C15 0.114(5) 0.089(4) 0.102(5) -0.056(4) 0.066(4) -0.027(4) C16 0.15(3) 0.17(2) 0.108(13) -0.082(15) 0.050(15) 0.015(19) C16A 0.11(2) 0.17(4) 0.21(5) -0.14(4) 0.11(3) -0.06(2) C17 0.0393(19) 0.0290(16) 0.052(2) 0.0006(16) 0.0172(17) 0.0009(14) C18 0.0420(19) 0.0327(17) 0.044(2) 0.0041(16) 0.0113(16) 0.0023(15) C19 0.043(2) 0.0310(17) 0.052(2) -0.0004(16) 0.0161(17) 0.0037(15) C20 0.064(3) 0.035(2) 0.057(3) 0.0095(19) 0.018(2) 0.0016(18) C21 0.074(3) 0.047(2) 0.044(2) 0.0075(19) 0.017(2) 0.003(2) C22 0.060(2) 0.041(2) 0.044(2) -0.0023(18) 0.0156(19) -0.0009(19) C23 0.0387(19) 0.0307(17) 0.057(3) -0.0015(17) 0.0127(17) 0.0042(15) C24 0.060(3) 0.051(2) 0.047(3) -0.007(2) 0.009(2) 0.007(2) C25 0.069(3) 0.056(3) 0.049(3) 0.009(2) 0.013(2) 0.012(2) C26 0.066(3) 0.036(2) 0.065(3) 0.009(2) 0.024(2) 0.0081(19) C27 0.045(2) 0.0348(19) 0.056(3) -0.0020(18) 0.0177(18) 0.0023(16) C28 0.043(2) 0.0342(18) 0.048(2) 0.0001(17) 0.0113(17) 0.0042(16) N1 0.0511(19) 0.0355(16) 0.052(2) -0.0023(15) 0.0090(16) -0.0049(15) N2 0.063(2) 0.0365(17) 0.061(2) -0.0097(16) 0.0254(19) -0.0029(16) N3 0.104(4) 0.091(4) 0.089(4) -0.047(3) 0.029(3) -0.046(3) N4 0.110(4) 0.099(4) 0.124(5) -0.075(4) 0.056(4) -0.043(4) N5 0.0433(17) 0.0318(15) 0.053(2) 0.0023(14) 0.0158(15) 0.0029(13) N6 0.0395(17) 0.0330(15) 0.059(2) -0.0049(15) 0.0137(15) 0.0030(13) N7 0.052(2) 0.0323(16) 0.074(3) 0.0053(17) 0.0252(18) 0.0033(15) N8 0.056(2) 0.0325(17) 0.095(3) 0.0028(19) 0.031(2) -0.0012(16) O1 0.067(2) 0.0263(13) 0.128(3) 0.0156(18) 0.044(2) 0.0048(14) O2 0.069(2) 0.0318(15) 0.157(4) 0.007(2) 0.057(3) -0.0028(15) O3 0.102(13) 0.090(12) 0.098(13) -0.054(10) -0.009(8) -0.024(8) O3A 0.094(13) 0.105(16) 0.079(12) -0.051(11) 0.006(9) -0.022(10) O4 0.129(8) 0.073(6) 0.074(7) -0.046(5) 0.022(6) -0.018(6) O4A 0.163(19) 0.106(14) 0.113(16) -0.079(11) 0.050(15) -0.042(14) O9 0.158(5) 0.161(6) 0.068(3) 0.037(3) 0.009(3) -0.006(4) O10 0.146(7) 0.291(13) 0.238(11) 0.076(9) -0.056(7) -0.115(8) O7 0.316(15) 0.42(2) 0.214(11) -0.111(13) 0.188(12) -0.074(15) O8 0.303(14) 0.238(11) 0.205(10) 0.147(10) 0.046(10) -0.032(11) O14 0.35(2) 0.53(3) 0.125(8) 0.088(13) -0.033(10) 0.016(19) O13 0.212(11) 0.40(2) 0.292(15) -0.079(14) 0.175(11) -0.109(12) O11 0.54(3) 0.145(8) 0.47(3) -0.150(13) 0.34(2) -0.112(13) O12 0.127(4) 0.115(4) 0.086(3) -0.002(3) 0.046(3) 0.022(3) O6 0.083(3) 0.134(4) 0.079(3) -0.003(3) 0.016(2) 0.003(3) O5 0.088(3) 0.151(5) 0.094(4) -0.002(3) 0.023(3) 0.008(3) Cl2 0.0932(11) 0.1372(17) 0.0694(10) -0.0111(10) 0.0366(9) -0.0180(11) Cl1 0.0939(12) 0.182(2) 0.0743(12) 0.0347(14) 0.0100(9) -0.0255(14) Cu2 0.0406(3) 0.0293(2) 0.0780(4) 0.0028(2) 0.0221(2) 0.00201(19) Cu1 0.0727(4) 0.0742(4) 0.0831(5) -0.0450(4) 0.0319(4) -0.0262(3) _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 C1 C2 1.483(6) . ? C2 N7 1.290(5) . ? C2 C3 1.479(5) . ? C3 N5 1.294(5) . ? C3 C4 1.482(6) . ? C5 C6 1.498(6) . ? C6 N8 1.276(6) . ? C6 C7 1.484(6) . ? C7 N6 1.280(5) . ? C7 C8 1.486(6) . ? C9 C10 1.488(8) . ? C10 N1 1.289(6) . ? C10 C11 1.465(8) . ? C11 N3 1.287(9) . ? C11 C12 1.484(9) . ? C13 C14 1.470(9) . ? C14 N2 1.286(6) . ? C14 C15 1.476(8) . ? C15 N4 1.266(9) . ? C15 C16A 1.537(17) . ? C15 C16 1.552(17) . ? C17 C18 1.377(6) . ? C17 C22 1.387(6) . ? C17 N5 1.442(5) . ? C18 C19 1.392(5) . ? C19 C20 1.382(6) . ? C19 N1 1.429(5) . ? C20 C21 1.376(7) . ? C21 C22 1.373(6) . ? C23 C24 1.377(6) . ? C23 C28 1.383(6) . ? C23 N6 1.431(5) . ? C24 C25 1.367(7) . ? C25 C26 1.401(7) . ? C26 C27 1.382(7) . ? C27 C28 1.380(6) . ? C27 N2 1.430(6) . ? N1 Cu1 2.014(4) . ? N2 Cu1 2.008(4) . ? N3 O3A 1.35(3) . ? N3 O3 1.39(2) . ? N3 Cu1 1.978(6) . ? N4 O4 1.378(12) . ? N4 O4A 1.48(2) . ? N4 Cu1 1.965(5) . ? N5 Cu2 2.022(3) . ? N6 Cu2 2.027(3) . ? N7 O1 1.330(4) . ? N7 Cu2 1.990(3) . ? N8 O2 1.354(5) . ? N8 Cu2 1.974(4) . ? O3 O3A 0.64(3) . ? O4 O4A 0.87(2) . ? O9 Cl1 1.370(5) . ? O10 Cl1 1.341(8) . ? O7 Cl1 1.329(12) . ? O8 Cl1 1.420(11) . ? O14 Cl2 1.347(13) . ? O13 Cl2 1.346(10) . ? O11 Cl2 1.315(11) . ? O12 Cl2 1.375(5) . ? 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 N7 C2 C3 113.6(3) . . ? N7 C2 C1 123.5(4) . . ? C3 C2 C1 122.7(4) . . ? N5 C3 C2 116.7(4) . . ? N5 C3 C4 124.5(4) . . ? C2 C3 C4 118.8(3) . . ? N8 C6 C7 112.2(4) . . ? N8 C6 C5 124.4(4) . . ? C7 C6 C5 123.4(4) . . ? N6 C7 C6 116.5(4) . . ? N6 C7 C8 125.2(4) . . ? C6 C7 C8 118.3(4) . . ? N1 C10 C11 116.7(5) . . ? N1 C10 C9 124.7(5) . . ? C11 C10 C9 118.5(5) . . ? N3 C11 C10 112.9(5) . . ? N3 C11 C12 122.8(7) . . ? C10 C11 C12 124.3(7) . . ? N2 C14 C13 124.9(5) . . ? N2 C14 C15 115.9(5) . . ? C13 C14 C15 119.1(5) . . ? N4 C15 C14 112.7(5) . . ? N4 C15 C16A 118.1(16) . . ? C14 C15 C16A 128.0(16) . . ? N4 C15 C16 128.3(18) . . ? C14 C15 C16 118.2(17) . . ? C16A C15 C16 21(4) . . ? C18 C17 C22 120.9(4) . . ? C18 C17 N5 119.8(4) . . ? C22 C17 N5 119.3(4) . . ? C17 C18 C19 119.4(4) . . ? C20 C19 C18 120.1(4) . . ? C20 C19 N1 121.4(4) . . ? C18 C19 N1 118.5(4) . . ? C21 C20 C19 119.3(4) . . ? C22 C21 C20 121.6(4) . . ? C21 C22 C17 118.8(4) . . ? C24 C23 C28 120.7(4) . . ? C24 C23 N6 120.4(4) . . ? C28 C23 N6 119.0(4) . . ? C25 C24 C23 120.3(4) . . ? C24 C25 C26 120.1(5) . . ? C27 C26 C25 118.7(4) . . ? C28 C27 C26 121.2(4) . . ? C28 C27 N2 120.4(4) . . ? C26 C27 N2 118.4(4) . . ? C27 C28 C23 118.9(4) . . ? C10 N1 C19 118.9(4) . . ? C10 N1 Cu1 113.6(3) . . ? C19 N1 Cu1 127.4(3) . . ? C14 N2 C27 118.9(4) . . ? C14 N2 Cu1 113.8(4) . . ? C27 N2 Cu1 127.2(3) . . ? C11 N3 O3A 110.1(12) . . ? C11 N3 O3 126.2(12) . . ? O3A N3 O3 26.8(12) . . ? C11 N3 Cu1 117.0(4) . . ? O3A N3 Cu1 129.4(14) . . ? O3 N3 Cu1 116.7(11) . . ? C15 N4 O4 118.1(8) . . ? C15 N4 O4A 117.6(11) . . ? O4 N4 O4A 35.1(8) . . ? C15 N4 Cu1 118.0(4) . . ? O4 N4 Cu1 122.8(8) . . ? O4A N4 Cu1 118.0(10) . . ? C3 N5 C17 118.3(3) . . ? C3 N5 Cu2 113.3(3) . . ? C17 N5 Cu2 128.3(2) . . ? C7 N6 C23 119.2(3) . . ? C7 N6 Cu2 113.8(3) . . ? C23 N6 Cu2 126.8(3) . . ? C2 N7 O1 120.0(3) . . ? C2 N7 Cu2 116.2(3) . . ? O1 N7 Cu2 123.4(3) . . ? C6 N8 O2 117.7(4) . . ? C6 N8 Cu2 118.3(3) . . ? O2 N8 Cu2 123.9(3) . . ? O3A O3 N3 73(4) . . ? O3 O3A N3 80(4) . . ? O4A O4 N4 79.1(17) . . ? O4 O4A N4 65.8(18) . . ? O11 Cl2 O13 117.9(11) . . ? O11 Cl2 O14 105.6(14) . . ? O13 Cl2 O14 103.3(11) . . ? O11 Cl2 O12 110.5(7) . . ? O13 Cl2 O12 113.3(6) . . ? O14 Cl2 O12 104.8(9) . . ? O7 Cl1 O10 116.6(10) . . ? O7 Cl1 O9 112.6(9) . . ? O10 Cl1 O9 108.1(6) . . ? O7 Cl1 O8 102.3(9) . . ? O10 Cl1 O8 106.7(8) . . ? O9 Cl1 O8 110.2(7) . . ? N8 Cu2 N7 93.85(15) . . ? N8 Cu2 N5 173.46(14) . . ? N7 Cu2 N5 80.01(14) . . ? N8 Cu2 N6 78.86(15) . . ? N7 Cu2 N6 172.71(14) . . ? N5 Cu2 N6 107.28(13) . . ? N4 Cu1 N3 93.8(3) . . ? N4 Cu1 N2 78.9(2) . . ? N3 Cu1 N2 170.9(2) . . ? N4 Cu1 N1 172.4(2) . . ? N3 Cu1 N1 79.3(2) . . ? N2 Cu1 N1 107.57(15) . . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.870 _refine_diff_density_min -1.079 _refine_diff_density_rms 0.084