# Supplementary Material (ESI) for CrystEngComm # This journal is (c) The Royal Society of Chemistry 2011 data_global _journal_name_full CrystEngComm _journal_coden_Cambridge 1350 _publ_contact_author_name 'Wei Wei' _publ_contact_author_address ; Beijing 100048 ; _publ_contact_author_email cwhu@bit.edu.cn loop_ _publ_author_name Y.Xu P.Xia X.Wang 'Wei, Wei' F.Zhang C.Hu # Attachment '- complex2.cif' data_e:\chemte~1\cgd\def-cd~1\bo324 _database_code_depnum_ccdc_archive 'CCDC 798874' #TrackingRef '- complex2.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C50 H85 Br6 Cl4 Cu7 N17 O9' _chemical_formula_sum 'C50 H85 Br6 Cl4 Cu7 N17 O9' _chemical_formula_weight 2134.39 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' Br Br -0.2901 2.4595 '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 C2/c _symmetry_space_group_name_Hall '-C 2yc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 23.261(4) _cell_length_b 13.8565(19) _cell_length_c 24.237(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.222(2) _cell_angle_gamma 90.00 _cell_volume 7501.0(19) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 5800 _cell_measurement_theta_min 3.0867 _cell_measurement_theta_max 27.480 _exptl_crystal_description rod-like _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.12 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.890 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4228 _exptl_absorpt_coefficient_mu 5.345 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.2970 _exptl_absorpt_correction_T_max 0.6170 _exptl_absorpt_process_details 'CrystalClear (Rigaku, 2000)' _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 graphite _diffrn_measurement_device_type 'Bruker CCD area-detector' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 29842 _diffrn_reflns_av_R_equivalents 0.0465 _diffrn_reflns_av_sigmaI/netI 0.0495 _diffrn_reflns_limit_h_min -30 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.01 _diffrn_reflns_theta_max 27.48 _reflns_number_total 8322 _reflns_number_gt 7225 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku, 2000) ' _computing_cell_refinement 'CrystalClear (Rigaku, 2000) ' _computing_data_reduction 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics '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^)+(0.0202P)^2^+211.8803P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 8322 _refine_ls_number_parameters 397 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.1055 _refine_ls_R_factor_gt 0.0923 _refine_ls_wR_factor_ref 0.1729 _refine_ls_wR_factor_gt 0.1666 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _refine_ls_shift/su_max 0.050 _refine_ls_shift/su_mean 0.003 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 Cu 0.53177(2) 0.77309(5) 0.17752(3) 0.03283(15) Uani 1 1 d . . . O1 O 0.5000 0.8053(4) 0.2500 0.0424(15) Uani 1 2 d S . . O6 O 0.40582(14) 0.7000(2) 0.26826(14) 0.0311(9) Uani 1 1 d . . . N1 N 0.47326(17) 0.8656(3) 0.13338(19) 0.0415(12) Uani 1 1 d . . . C1 C 0.5311(3) 0.9633(6) 0.0827(3) 0.082(2) Uani 1 1 d . . . H1A H 0.5247 1.0205 0.0594 0.123 Uiso 1 1 calc R . . H1B H 0.5418 0.9109 0.0616 0.123 Uiso 1 1 calc R . . H1C H 0.5629 0.9745 0.1171 0.123 Uiso 1 1 calc R . . Br2 Br 0.16714(2) 0.63813(5) 0.05473(2) 0.04954(17) Uani 1 1 d . . . Cu2 Cu 0.40567(2) 0.77292(5) 0.20026(2) 0.03173(15) Uani 1 1 d . . . Cl2 Cl 0.37659(6) 0.91155(10) 0.26770(6) 0.0440(4) Uani 1 1 d . . . O3 O 0.4856(3) 0.4618(5) 0.2392(3) 0.040(2) Uani 0.50 1 d P . . N2 N 0.41727(17) 0.8620(3) 0.14221(19) 0.0401(12) Uani 1 1 d . . . C2 C 0.4756(2) 0.9388(5) 0.0980(3) 0.0585(18) Uani 1 1 d . . . Br3 Br 0.41063(3) 0.62446(6) 0.53132(3) 0.0635(2) Uani 1 1 d . . . Cu3 Cu 0.33018(3) 0.73908(5) 0.28556(3) 0.03691(17) Uani 1 1 d . . . Cl3 Cl 0.45652(5) 0.62403(10) 0.16635(5) 0.0354(3) Uani 1 1 d . . . O4 O 0.25495(14) 0.7818(3) 0.30318(14) 0.0386(10) Uani 1 1 d . . . N3 N 0.32152(17) 0.7269(3) 0.16557(17) 0.0367(11) Uani 1 1 d . . . C3 C 0.4187(3) 0.9818(5) 0.0832(3) 0.0593(18) Uani 1 1 d . . . Cu4 Cu 0.44806(5) 0.58064(9) 0.25453(5) 0.0328(3) Uani 0.50 1 d P . . N4 N 0.28797(16) 0.7168(3) 0.20271(17) 0.0345(11) Uani 1 1 d . . . C4 C 0.3841(2) 0.9328(4) 0.1114(2) 0.0425(15) Uani 1 1 d . . . N5 N 0.37195(17) 0.7170(3) 0.36756(17) 0.0360(11) Uani 1 1 d . . . C5 C 0.3207(2) 0.9529(5) 0.1109(3) 0.0571(18) Uani 1 1 d . . . H5A H 0.3157 1.0209 0.1158 0.086 Uiso 1 1 calc R . . H5B H 0.3115 0.9183 0.1416 0.086 Uiso 1 1 calc R . . H5C H 0.2942 0.9325 0.0748 0.086 Uiso 1 1 calc R . . N6 N 0.43234(16) 0.7313(4) 0.38375(17) 0.0389(12) Uani 1 1 d . . . C6 C 0.3144(3) 0.6979(5) 0.0629(2) 0.057(2) Uani 1 1 d . . . H6A H 0.3186 0.7624 0.0500 0.085 Uiso 1 1 calc R . . H6B H 0.2879 0.6620 0.0323 0.085 Uiso 1 1 calc R . . H6C H 0.3528 0.6671 0.0740 0.085 Uiso 1 1 calc R . . N7 N 0.19103(19) 0.8647(4) 0.3391(2) 0.0464(14) Uani 1 1 d . . . C7 C 0.2893(2) 0.7016(4) 0.1126(2) 0.0409(15) Uani 1 1 d . . . C8 C 0.2322(2) 0.6773(4) 0.1158(2) 0.0395(15) Uani 1 1 d . . . C9 C 0.2330(2) 0.6868(4) 0.1734(2) 0.0360(14) Uani 1 1 d . . . C10 C 0.1818(2) 0.6681(5) 0.1991(2) 0.0476(17) Uani 1 1 d . . . H10A H 0.1972 0.6418 0.2370 0.071 Uiso 1 1 calc R . . H10B H 0.1544 0.6231 0.1754 0.071 Uiso 1 1 calc R . . H10C H 0.1614 0.7276 0.2012 0.071 Uiso 1 1 calc R . . C11 C 0.2918(2) 0.6617(5) 0.4129(2) 0.0480(16) Uani 1 1 d . . . H11A H 0.2913 0.6068 0.4369 0.072 Uiso 1 1 calc R . . H11B H 0.2682 0.6482 0.3744 0.072 Uiso 1 1 calc R . . H11C H 0.2756 0.7167 0.4275 0.072 Uiso 1 1 calc R . . C12 C 0.3553(2) 0.6827(4) 0.4129(2) 0.0372(14) Uani 1 1 d . . . C13 C 0.4057(2) 0.6755(5) 0.4580(2) 0.0466(17) Uani 1 1 d . . . C14 C 0.4546(2) 0.7068(5) 0.4391(2) 0.0446(16) Uani 1 1 d . . . C15 C 0.5199(2) 0.7079(6) 0.4704(2) 0.062(2) Uani 1 1 d . . . H15A H 0.5275 0.6633 0.5019 0.093 Uiso 1 1 calc R . . H15B H 0.5313 0.7717 0.4847 0.093 Uiso 1 1 calc R . . H15C H 0.5426 0.6895 0.4446 0.093 Uiso 1 1 calc R . . C16 C 0.2941(2) 0.9176(4) 0.3653(2) 0.0471(16) Uani 1 1 d . . . H16A H 0.3323 0.8965 0.3619 0.071 Uiso 1 1 calc R . . H16B H 0.2947 0.9186 0.4051 0.071 Uiso 1 1 calc R . . H16C H 0.2858 0.9813 0.3495 0.071 Uiso 1 1 calc R . . C17 C 0.2463(2) 0.8496(5) 0.3331(2) 0.0441(16) Uani 1 1 d . . . C18 C 0.1424(2) 0.7962(6) 0.3144(3) 0.065(2) Uani 1 1 d . . . H18A H 0.1201 0.8179 0.2769 0.097 Uiso 1 1 calc R . . H18B H 0.1162 0.7924 0.3387 0.097 Uiso 1 1 calc R . . H18C H 0.1589 0.7336 0.3114 0.097 Uiso 1 1 calc R . . C19 C 0.1749(3) 0.9501(5) 0.3670(3) 0.062(2) Uani 1 1 d . . . H19A H 0.1958 1.0053 0.3584 0.093 Uiso 1 1 calc R . . H19B H 0.1857 0.9402 0.4078 0.093 Uiso 1 1 calc R . . H19C H 0.1325 0.9607 0.3530 0.093 Uiso 1 1 calc R . . N9 N 0.5000 0.1648(5) 0.2500 0.061(2) Uiso 1 2 d SD . . C25 C 0.5108(3) 0.2131(4) 0.2026(2) 0.0558(16) Uiso 1 1 d D . . O5 O 0.5142(4) 0.3020(5) 0.2030(3) 0.052(2) Uiso 0.50 1 d PD . . C26 C 0.5000 0.0566(7) 0.2500 0.090(4) Uiso 1 2 d SD . . C24 C 0.5218(6) 0.1529(9) 0.1553(4) 0.060(3) Uiso 0.50 1 d PD . . Br1 Br 0.39694(3) 1.09474(5) 0.03863(3) 0.0840(2) Uani 1 1 d . . . O2 O 0.39579(18) 0.5007(3) 0.28113(18) 0.0545(11) Uiso 1 1 d . . . N8 N 0.3442(2) 0.4477(4) 0.3401(2) 0.0640(15) Uiso 1 1 d . . . C22 C 0.3405(3) 0.4078(5) 0.3970(3) 0.0557(16) Uiso 1 1 d . . . C20 C 0.4505(3) 0.4541(5) 0.3810(3) 0.0627(18) Uiso 1 1 d . . . C21 C 0.3935(3) 0.4705(5) 0.3302(3) 0.0624(18) Uiso 1 1 d . . . C23 C 0.2870(3) 0.4689(6) 0.2926(3) 0.073(2) Uiso 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 Cu1 0.0246(2) 0.0394(3) 0.0343(3) 0.0086(3) 0.0079(2) 0.0084(2) O1 0.046(3) 0.038(3) 0.043(3) 0.000 0.011(2) 0.000 O6 0.0321(15) 0.0250(16) 0.0310(16) 0.0040(14) 0.0001(13) -0.0015(13) N1 0.0224(16) 0.054(3) 0.051(2) 0.020(2) 0.0138(16) 0.0107(18) C1 0.044(3) 0.114(5) 0.097(4) 0.069(4) 0.036(3) 0.025(3) Br2 0.0378(3) 0.0667(4) 0.0348(3) 0.0030(3) -0.0051(2) -0.0069(3) Cu2 0.0223(2) 0.0391(3) 0.0335(3) 0.0080(3) 0.0073(2) 0.0037(2) Cl2 0.0439(6) 0.0305(6) 0.0569(8) -0.0025(6) 0.0132(6) 0.0011(5) O3 0.033(4) 0.032(3) 0.049(4) -0.011(3) 0.001(3) 0.007(3) N2 0.0229(16) 0.049(2) 0.049(2) 0.023(2) 0.0114(16) 0.0106(17) C2 0.034(2) 0.073(4) 0.074(3) 0.046(3) 0.024(2) 0.019(3) Br3 0.0487(3) 0.1083(6) 0.0324(3) 0.0148(3) 0.0095(2) 0.0100(4) Cu3 0.0298(3) 0.0458(3) 0.0309(3) 0.0040(3) 0.0016(2) -0.0145(3) Cl3 0.0248(5) 0.0431(6) 0.0349(6) -0.0026(5) 0.0031(4) 0.0000(5) O4 0.0310(15) 0.050(2) 0.0300(17) -0.0027(16) 0.0015(14) -0.0107(16) N3 0.0304(18) 0.045(2) 0.033(2) 0.005(2) 0.0073(16) 0.0032(18) C3 0.041(3) 0.070(4) 0.072(4) 0.040(3) 0.023(3) 0.018(3) Cu4 0.0285(5) 0.0309(6) 0.0378(6) 0.0019(5) 0.0072(5) -0.0004(5) N4 0.0205(16) 0.044(2) 0.035(2) 0.0082(19) -0.0002(15) -0.0078(17) C4 0.025(2) 0.055(3) 0.050(3) 0.012(3) 0.014(2) 0.012(2) N5 0.0275(17) 0.044(2) 0.035(2) -0.0002(19) 0.0069(16) -0.0120(17) C5 0.031(2) 0.066(4) 0.078(4) 0.030(3) 0.022(2) 0.018(3) N6 0.0227(16) 0.062(3) 0.031(2) -0.011(2) 0.0060(15) -0.0138(19) C6 0.044(3) 0.089(5) 0.034(3) 0.003(3) 0.006(2) 0.002(3) N7 0.036(2) 0.059(3) 0.043(2) 0.000(2) 0.0095(19) 0.002(2) C7 0.032(2) 0.053(3) 0.033(3) 0.006(2) 0.001(2) -0.001(2) C8 0.035(2) 0.049(3) 0.028(2) 0.004(2) -0.002(2) 0.000(2) C9 0.029(2) 0.035(3) 0.039(3) 0.007(2) 0.000(2) -0.006(2) C10 0.030(2) 0.072(4) 0.038(3) -0.003(3) 0.005(2) -0.015(3) C11 0.035(2) 0.068(4) 0.036(3) 0.014(3) 0.004(2) -0.021(2) C12 0.032(2) 0.048(3) 0.032(2) 0.000(2) 0.0085(19) -0.007(2) C13 0.035(2) 0.072(4) 0.030(3) 0.001(3) 0.004(2) 0.001(3) C14 0.027(2) 0.078(4) 0.029(2) 0.001(3) 0.0085(19) 0.004(3) C15 0.031(2) 0.122(6) 0.032(3) -0.007(3) 0.005(2) -0.002(3) C16 0.038(3) 0.052(3) 0.047(3) -0.008(3) 0.006(2) -0.011(2) C17 0.035(2) 0.059(3) 0.036(3) 0.006(3) 0.007(2) -0.013(2) C18 0.032(3) 0.088(5) 0.072(4) -0.006(4) 0.011(3) -0.014(3) C19 0.047(3) 0.072(4) 0.071(4) -0.010(4) 0.023(3) -0.002(3) Br1 0.0509(3) 0.0907(4) 0.1173(5) 0.0772(4) 0.0350(3) 0.0311(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 Cu1 O6 1.948(3) 2_655 ? Cu1 N1 1.956(4) . ? Cu1 N6 1.982(4) 2_655 ? Cu1 O1 2.1346(13) . ? Cu1 Cl3 2.6718(14) . ? Cu1 Cu2 2.9128(9) 2_655 ? O1 Cu1 2.1346(13) 2_655 ? O1 Cu2 2.2341(12) 2_655 ? O1 Cu2 2.2341(12) . ? O6 Cu2 1.933(3) . ? O6 Cu1 1.948(3) 2_655 ? O6 Cu3 1.994(4) . ? O6 Cu4 1.998(4) . ? N1 C2 1.339(8) . ? N1 N2 1.378(6) . ? C1 C2 1.479(9) . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? Br2 C8 1.877(5) . ? Cu2 N2 1.946(5) . ? Cu2 N3 2.007(4) . ? Cu2 Cl3 2.6218(15) . ? Cu2 Cl2 2.7272(16) . ? Cu2 Cu1 2.9128(9) 2_655 ? Cu2 Cu4 3.0128(14) . ? Cl2 Cu3 2.7065(16) . ? O3 O3 0.728(12) 2_655 ? O3 Cu4 1.947(7) . ? O3 Cu4 2.233(7) 2_655 ? N2 C4 1.339(7) . ? C2 C3 1.404(8) . ? Br3 C13 1.887(6) . ? Cu3 N5 1.977(4) . ? Cu3 N4 1.998(4) . ? Cu3 O4 2.003(4) . ? Cl3 Cu4 2.2810(19) . ? Cl3 Cu4 2.5665(15) 2_655 ? O4 C17 1.238(7) . ? N3 C7 1.339(6) . ? N3 N4 1.353(6) . ? C3 C4 1.373(9) . ? C3 Br1 1.889(6) . ? Cu4 O2 1.886(5) . ? Cu4 O3 2.233(7) 2_655 ? Cu4 Cu4 2.487(2) 2_655 ? Cu4 Cl3 2.5665(15) 2_655 ? N4 C9 1.343(6) . ? C4 C5 1.498(7) . ? N5 C12 1.350(7) . ? N5 N6 1.363(5) . ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? N6 C14 1.339(6) . ? N6 Cu1 1.982(4) 2_655 ? C6 C7 1.480(8) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? N7 C17 1.350(7) . ? N7 C19 1.463(9) . ? N7 C18 1.470(8) . ? C7 C8 1.393(8) . ? C8 C9 1.398(7) . ? C9 C10 1.512(8) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.504(7) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.366(6) . ? C13 C14 1.407(8) . ? C14 C15 1.497(7) . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 C17 1.499(7) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? N9 C25 1.411(7) . ? N9 C25 1.411(7) 2_655 ? N9 C26 1.500(11) . ? C25 O5 1.235(9) . ? C25 C24 1.497(12) . ? O2 C21 1.275(8) . ? N8 C21 1.275(9) . ? N8 C22 1.511(9) . ? N8 C23 1.526(9) . ? C20 C21 1.553(9) . ? 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 O6 Cu1 N1 169.48(17) 2_655 . ? O6 Cu1 N6 87.89(15) 2_655 2_655 ? N1 Cu1 N6 98.97(18) . 2_655 ? O6 Cu1 O1 85.27(13) 2_655 . ? N1 Cu1 O1 88.00(17) . . ? N6 Cu1 O1 173.01(16) 2_655 . ? O6 Cu1 Cl3 90.57(10) 2_655 . ? N1 Cu1 Cl3 96.62(13) . . ? N6 Cu1 Cl3 95.72(14) 2_655 . ? O1 Cu1 Cl3 82.95(12) . . ? O6 Cu1 Cu2 41.16(10) 2_655 2_655 ? N1 Cu1 Cu2 129.06(14) . 2_655 ? N6 Cu1 Cu2 124.49(11) 2_655 2_655 ? O1 Cu1 Cu2 49.66(3) . 2_655 ? Cl3 Cu1 Cu2 103.27(4) . 2_655 ? Cu1 O1 Cu1 155.9(3) 2_655 . ? Cu1 O1 Cu2 91.58(6) 2_655 2_655 ? Cu1 O1 Cu2 83.60(6) . 2_655 ? Cu1 O1 Cu2 83.60(6) 2_655 . ? Cu1 O1 Cu2 91.58(6) . . ? Cu2 O1 Cu2 156.8(3) 2_655 . ? Cu2 O6 Cu1 97.28(15) . 2_655 ? Cu2 O6 Cu3 104.23(14) . . ? Cu1 O6 Cu3 104.59(16) 2_655 . ? Cu2 O6 Cu4 100.06(16) . . ? Cu1 O6 Cu4 103.54(14) 2_655 . ? Cu3 O6 Cu4 139.78(18) . . ? C2 N1 N2 109.7(4) . . ? C2 N1 Cu1 134.4(4) . . ? N2 N1 Cu1 115.7(3) . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O6 Cu2 N2 168.70(16) . . ? O6 Cu2 N3 87.71(16) . . ? N2 Cu2 N3 102.41(17) . . ? O6 Cu2 O1 82.95(12) . . ? N2 Cu2 O1 87.09(14) . . ? N3 Cu2 O1 170.42(16) . . ? O6 Cu2 Cl3 87.84(11) . . ? N2 Cu2 Cl3 96.12(14) . . ? N3 Cu2 Cl3 95.23(14) . . ? O1 Cu2 Cl3 82.30(12) . . ? O6 Cu2 Cl2 78.40(11) . . ? N2 Cu2 Cl2 95.41(15) . . ? N3 Cu2 Cl2 95.67(14) . . ? O1 Cu2 Cl2 84.60(10) . . ? Cl3 Cu2 Cl2 162.05(4) . . ? O6 Cu2 Cu1 41.56(9) . 2_655 ? N2 Cu2 Cu1 127.15(12) . 2_655 ? N3 Cu2 Cu1 125.32(13) . 2_655 ? O1 Cu2 Cu1 46.74(3) . 2_655 ? Cl3 Cu2 Cu1 100.28(3) . 2_655 ? Cl2 Cu2 Cu1 61.77(3) . 2_655 ? O6 Cu2 Cu4 40.78(10) . . ? N2 Cu2 Cu4 141.44(14) . . ? N3 Cu2 Cu4 93.65(13) . . ? O1 Cu2 Cu4 77.85(13) . . ? Cl3 Cu2 Cu4 47.13(4) . . ? Cl2 Cu2 Cu4 117.84(4) . . ? Cu1 Cu2 Cu4 63.07(3) 2_655 . ? Cu3 Cl2 Cu2 69.56(4) . . ? O3 O3 Cu4 103.6(7) 2_655 . ? O3 O3 Cu4 57.9(6) 2_655 2_655 ? Cu4 O3 Cu4 72.6(2) . 2_655 ? C4 N2 N1 108.0(4) . . ? C4 N2 Cu2 133.9(4) . . ? N1 N2 Cu2 117.6(3) . . ? N1 C2 C3 106.3(5) . . ? N1 C2 C1 122.0(5) . . ? C3 C2 C1 131.7(6) . . ? N5 Cu3 O6 87.40(15) . . ? N5 Cu3 N4 162.20(18) . . ? O6 Cu3 N4 87.79(15) . . ? N5 Cu3 O4 92.56(16) . . ? O6 Cu3 O4 178.57(15) . . ? N4 Cu3 O4 92.67(15) . . ? N5 Cu3 Cl2 101.03(13) . . ? O6 Cu3 Cl2 77.97(10) . . ? N4 Cu3 Cl2 94.70(13) . . ? O4 Cu3 Cl2 100.64(12) . . ? Cu4 Cl3 Cu4 61.39(6) . 2_655 ? Cu4 Cl3 Cu2 75.47(5) . . ? Cu4 Cl3 Cu2 108.77(5) 2_655 . ? Cu4 Cl3 Cu1 109.53(5) . . ? Cu4 Cl3 Cu1 72.55(4) 2_655 . ? Cu2 Cl3 Cu1 72.55(4) . . ? C17 O4 Cu3 130.1(3) . . ? C7 N3 N4 109.7(4) . . ? C7 N3 Cu2 134.8(4) . . ? N4 N3 Cu2 115.5(3) . . ? C4 C3 C2 107.8(5) . . ? C4 C3 Br1 126.4(4) . . ? C2 C3 Br1 125.5(5) . . ? O2 Cu4 O3 86.3(3) . . ? O2 Cu4 O6 92.01(18) . . ? O3 Cu4 O6 177.3(2) . . ? O2 Cu4 O3 92.5(2) . 2_655 ? O3 Cu4 O3 18.5(3) . 2_655 ? O6 Cu4 O3 164.0(2) . 2_655 ? O2 Cu4 Cl3 135.03(14) . . ? O3 Cu4 Cl3 83.3(2) . . ? O6 Cu4 Cl3 96.49(11) . . ? O3 Cu4 Cl3 91.1(2) 2_655 . ? O2 Cu4 Cu4 139.92(14) . 2_655 ? O3 Cu4 Cu4 59.0(2) . 2_655 ? O6 Cu4 Cu4 123.36(10) . 2_655 ? O3 Cu4 Cu4 48.36(18) 2_655 2_655 ? Cl3 Cu4 Cu4 64.97(6) . 2_655 ? O2 Cu4 Cl3 112.81(13) . 2_655 ? O3 Cu4 Cl3 90.06(18) . 2_655 ? O6 Cu4 Cl3 92.55(10) . 2_655 ? O3 Cu4 Cl3 71.61(17) 2_655 2_655 ? Cl3 Cu4 Cl3 110.82(6) . 2_655 ? Cu4 Cu4 Cl3 53.64(5) 2_655 2_655 ? O2 Cu4 Cu2 120.32(14) . . ? O3 Cu4 Cu2 140.7(2) . . ? O6 Cu4 Cu2 39.17(10) . . ? O3 Cu4 Cu2 144.8(2) 2_655 . ? Cl3 Cu4 Cu2 57.40(4) . . ? Cu4 Cu4 Cu2 99.73(4) 2_655 . ? Cl3 Cu4 Cu2 103.20(5) 2_655 . ? C9 N4 N3 108.7(4) . . ? C9 N4 Cu3 135.0(4) . . ? N3 N4 Cu3 116.1(3) . . ? N2 C4 C3 108.3(5) . . ? N2 C4 C5 123.6(5) . . ? C3 C4 C5 128.1(5) . . ? C12 N5 N6 108.9(4) . . ? C12 N5 Cu3 134.4(3) . . ? N6 N5 Cu3 116.4(3) . . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C14 N6 N5 109.3(4) . . ? C14 N6 Cu1 134.3(3) . 2_655 ? N5 N6 Cu1 116.3(3) . 2_655 ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C17 N7 C19 123.4(5) . . ? C17 N7 C18 120.3(5) . . ? C19 N7 C18 116.2(5) . . ? N3 C7 C8 107.4(5) . . ? N3 C7 C6 123.2(5) . . ? C8 C7 C6 129.4(5) . . ? C7 C8 C9 106.5(4) . . ? C7 C8 Br2 126.7(4) . . ? C9 C8 Br2 126.7(4) . . ? N4 C9 C8 107.6(5) . . ? N4 C9 C10 125.3(5) . . ? C8 C9 C10 127.1(4) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? N5 C12 C13 107.4(5) . . ? N5 C12 C11 125.0(4) . . ? C13 C12 C11 127.5(5) . . ? C12 C13 C14 108.0(5) . . ? C12 C13 Br3 126.4(5) . . ? C14 C13 Br3 125.5(4) . . ? N6 C14 C13 106.4(4) . . ? N6 C14 C15 123.9(5) . . ? C13 C14 C15 129.5(5) . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C17 C16 H16A 109.5 . . ? C17 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C17 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O4 C17 N7 119.7(5) . . ? O4 C17 C16 124.4(5) . . ? N7 C17 C16 115.9(5) . . ? N7 C18 H18A 109.5 . . ? N7 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N7 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N7 C19 H19A 109.5 . . ? N7 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N7 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C25 N9 C25 123.5(7) . 2_655 ? C25 N9 C26 118.3(3) . . ? C25 N9 C26 118.3(3) 2_655 . ? O5 C25 N9 119.4(7) . . ? O5 C25 C24 122.6(8) . . ? N9 C25 C24 117.8(7) . . ? C21 O2 Cu4 135.2(4) . . ? C21 N8 C22 123.1(5) . . ? C21 N8 C23 116.8(6) . . ? C22 N8 C23 119.9(6) . . ? O2 C21 N8 122.0(6) . . ? O2 C21 C20 122.6(6) . . ? N8 C21 C20 115.3(6) . . ? 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 O6 Cu1 O1 Cu1 -56.55(10) 2_655 . . 2_655 ? N1 Cu1 O1 Cu1 131.55(13) . . . 2_655 ? Cl3 Cu1 O1 Cu1 34.62(3) . . . 2_655 ? Cu2 Cu1 O1 Cu1 -79.48(12) 2_655 . . 2_655 ? O6 Cu1 O1 Cu2 22.93(14) 2_655 . . 2_655 ? N1 Cu1 O1 Cu2 -148.97(18) . . . 2_655 ? Cl3 Cu1 O1 Cu2 114.10(13) . . . 2_655 ? O6 Cu1 O1 Cu2 -134.35(17) 2_655 . . . ? N1 Cu1 O1 Cu2 53.74(18) . . . . ? Cl3 Cu1 O1 Cu2 -43.19(13) . . . . ? Cu2 Cu1 O1 Cu2 -157.3(3) 2_655 . . . ? O6 Cu1 N1 C2 81.9(12) 2_655 . . . ? N6 Cu1 N1 C2 -48.3(6) 2_655 . . . ? O1 Cu1 N1 C2 132.1(6) . . . . ? Cl3 Cu1 N1 C2 -145.2(6) . . . . ? Cu2 Cu1 N1 C2 101.7(6) 2_655 . . . ? O6 Cu1 N1 N2 -92.7(10) 2_655 . . . ? N6 Cu1 N1 N2 137.1(4) 2_655 . . . ? O1 Cu1 N1 N2 -42.5(4) . . . . ? Cl3 Cu1 N1 N2 40.2(4) . . . . ? Cu2 Cu1 N1 N2 -72.8(4) 2_655 . . . ? Cu1 O6 Cu2 N2 -2.7(9) 2_655 . . . ? Cu3 O6 Cu2 N2 104.4(8) . . . . ? Cu4 O6 Cu2 N2 -107.9(8) . . . . ? Cu1 O6 Cu2 N3 -156.51(18) 2_655 . . . ? Cu3 O6 Cu2 N3 -49.40(18) . . . . ? Cu4 O6 Cu2 N3 98.27(17) . . . . ? Cu1 O6 Cu2 O1 25.66(15) 2_655 . . . ? Cu3 O6 Cu2 O1 132.78(17) . . . . ? Cu4 O6 Cu2 O1 -79.56(16) . . . . ? Cu1 O6 Cu2 Cl3 108.17(12) 2_655 . . . ? Cu3 O6 Cu2 Cl3 -144.72(12) . . . . ? Cu4 O6 Cu2 Cl3 2.95(11) . . . . ? Cu1 O6 Cu2 Cl2 -60.24(11) 2_655 . . . ? Cu3 O6 Cu2 Cl2 46.87(11) . . . . ? Cu4 O6 Cu2 Cl2 -165.46(13) . . . . ? Cu3 O6 Cu2 Cu1 107.12(19) . . . 2_655 ? Cu4 O6 Cu2 Cu1 -105.22(17) . . . 2_655 ? Cu1 O6 Cu2 Cu4 105.22(17) 2_655 . . . ? Cu3 O6 Cu2 Cu4 -147.7(2) . . . . ? Cu1 O1 Cu2 O6 -23.23(15) 2_655 . . . ? Cu1 O1 Cu2 O6 133.06(18) . . . . ? Cu2 O1 Cu2 O6 55.72(10) 2_655 . . . ? Cu1 O1 Cu2 N2 151.42(19) 2_655 . . . ? Cu1 O1 Cu2 N2 -52.3(2) . . . . ? Cu2 O1 Cu2 N2 -129.63(14) 2_655 . . . ? Cu1 O1 Cu2 Cl3 -111.99(14) 2_655 . . . ? Cu1 O1 Cu2 Cl3 44.30(13) . . . . ? Cu2 O1 Cu2 Cl3 -33.04(3) 2_655 . . . ? Cu1 O1 Cu2 Cl2 55.70(12) 2_655 . . . ? Cu1 O1 Cu2 Cl2 -148.00(15) . . . . ? Cu2 O1 Cu2 Cl2 134.65(4) 2_655 . . . ? Cu1 O1 Cu2 Cu1 156.3(3) . . . 2_655 ? Cu2 O1 Cu2 Cu1 78.95(13) 2_655 . . 2_655 ? Cu1 O1 Cu2 Cu4 -64.30(12) 2_655 . . . ? Cu1 O1 Cu2 Cu4 91.99(15) . . . . ? Cu2 O1 Cu2 Cu4 14.65(3) 2_655 . . . ? O6 Cu2 Cl2 Cu3 -33.80(9) . . . . ? N2 Cu2 Cl2 Cu3 155.76(11) . . . . ? N3 Cu2 Cl2 Cu3 52.68(13) . . . . ? O1 Cu2 Cl2 Cu3 -117.70(10) . . . . ? Cl3 Cu2 Cl2 Cu3 -74.45(16) . . . . ? Cu1 Cu2 Cl2 Cu3 -74.63(3) 2_655 . . . ? Cu4 Cu2 Cl2 Cu3 -44.49(4) . . . . ? C2 N1 N2 C4 0.8(6) . . . . ? Cu1 N1 N2 C4 176.7(4) . . . . ? C2 N1 N2 Cu2 -171.8(4) . . . . ? Cu1 N1 N2 Cu2 4.0(5) . . . . ? O6 Cu2 N2 C4 -107.5(8) . . . . ? N3 Cu2 N2 C4 45.7(6) . . . . ? O1 Cu2 N2 C4 -135.7(5) . . . . ? Cl3 Cu2 N2 C4 142.4(5) . . . . ? Cl2 Cu2 N2 C4 -51.4(5) . . . . ? Cu1 Cu2 N2 C4 -109.7(5) 2_655 . . . ? Cu4 Cu2 N2 C4 158.0(4) . . . . ? O6 Cu2 N2 N1 62.8(10) . . . . ? N3 Cu2 N2 N1 -144.0(4) . . . . ? O1 Cu2 N2 N1 34.6(4) . . . . ? Cl3 Cu2 N2 N1 -47.3(4) . . . . ? Cl2 Cu2 N2 N1 118.9(4) . . . . ? Cu1 Cu2 N2 N1 60.6(4) 2_655 . . . ? Cu4 Cu2 N2 N1 -31.7(5) . . . . ? N2 N1 C2 C3 -1.0(7) . . . . ? Cu1 N1 C2 C3 -175.8(5) . . . . ? N2 N1 C2 C1 177.2(6) . . . . ? Cu1 N1 C2 C1 2.4(10) . . . . ? Cu2 O6 Cu3 N5 -149.30(18) . . . . ? Cu1 O6 Cu3 N5 -47.70(18) 2_655 . . . ? Cu4 O6 Cu3 N5 85.3(3) . . . . ? Cu2 O6 Cu3 N4 47.84(17) . . . . ? Cu1 O6 Cu3 N4 149.44(18) 2_655 . . . ? Cu4 O6 Cu3 N4 -77.5(3) . . . . ? Cu2 O6 Cu3 Cl2 -47.44(11) . . . . ? Cu1 O6 Cu3 Cl2 54.16(12) 2_655 . . . ? Cu4 O6 Cu3 Cl2 -172.8(3) . . . . ? Cu2 Cl2 Cu3 N5 117.59(13) . . . . ? Cu2 Cl2 Cu3 O6 32.68(9) . . . . ? Cu2 Cl2 Cu3 N4 -54.04(12) . . . . ? Cu2 Cl2 Cu3 O4 -147.66(9) . . . . ? O6 Cu2 Cl3 Cu4 -2.63(10) . . . . ? N2 Cu2 Cl3 Cu4 166.76(12) . . . . ? N3 Cu2 Cl3 Cu4 -90.13(13) . . . . ? O1 Cu2 Cl3 Cu4 80.55(8) . . . . ? Cl2 Cu2 Cl3 Cu4 37.06(17) . . . . ? Cu1 Cu2 Cl3 Cu4 37.21(4) 2_655 . . . ? O6 Cu2 Cl3 Cu4 -55.00(10) . . . 2_655 ? N2 Cu2 Cl3 Cu4 114.39(12) . . . 2_655 ? N3 Cu2 Cl3 Cu4 -142.50(13) . . . 2_655 ? O1 Cu2 Cl3 Cu4 28.18(9) . . . 2_655 ? Cl2 Cu2 Cl3 Cu4 -15.31(18) . . . 2_655 ? Cu1 Cu2 Cl3 Cu4 -15.16(6) 2_655 . . 2_655 ? Cu4 Cu2 Cl3 Cu4 -52.37(6) . . . 2_655 ? O6 Cu2 Cl3 Cu1 -118.96(9) . . . . ? N2 Cu2 Cl3 Cu1 50.43(12) . . . . ? N3 Cu2 Cl3 Cu1 153.54(13) . . . . ? O1 Cu2 Cl3 Cu1 -35.78(8) . . . . ? Cl2 Cu2 Cl3 Cu1 -79.27(16) . . . . ? Cu1 Cu2 Cl3 Cu1 -79.12(3) 2_655 . . . ? Cu4 Cu2 Cl3 Cu1 -116.33(5) . . . . ? O6 Cu1 Cl3 Cu4 55.82(12) 2_655 . . . ? N1 Cu1 Cl3 Cu4 -116.50(15) . . . . ? N6 Cu1 Cl3 Cu4 143.75(12) 2_655 . . . ? O1 Cu1 Cl3 Cu4 -29.34(10) . . . . ? Cu2 Cu1 Cl3 Cu4 16.29(6) 2_655 . . . ? O6 Cu1 Cl3 Cu4 5.93(11) 2_655 . . 2_655 ? N1 Cu1 Cl3 Cu4 -166.39(15) . . . 2_655 ? N6 Cu1 Cl3 Cu4 93.86(12) 2_655 . . 2_655 ? O1 Cu1 Cl3 Cu4 -79.24(9) . . . 2_655 ? Cu2 Cu1 Cl3 Cu4 -33.61(5) 2_655 . . 2_655 ? O6 Cu1 Cl3 Cu2 122.83(11) 2_655 . . . ? N1 Cu1 Cl3 Cu2 -49.48(14) . . . . ? N6 Cu1 Cl3 Cu2 -149.23(12) 2_655 . . . ? O1 Cu1 Cl3 Cu2 37.67(8) . . . . ? Cu2 Cu1 Cl3 Cu2 83.30(3) 2_655 . . . ? N5 Cu3 O4 C17 59.7(5) . . . . ? N4 Cu3 O4 C17 -137.3(5) . . . . ? Cl2 Cu3 O4 C17 -42.0(5) . . . . ? O6 Cu2 N3 C7 -144.2(5) . . . . ? N2 Cu2 N3 C7 40.9(6) . . . . ? Cl3 Cu2 N3 C7 -56.6(5) . . . . ? Cl2 Cu2 N3 C7 137.7(5) . . . . ? Cu1 Cu2 N3 C7 -163.1(5) 2_655 . . . ? Cu4 Cu2 N3 C7 -103.8(5) . . . . ? O6 Cu2 N3 N4 34.8(4) . . . . ? N2 Cu2 N3 N4 -140.1(4) . . . . ? Cl3 Cu2 N3 N4 122.5(3) . . . . ? Cl2 Cu2 N3 N4 -43.3(4) . . . . ? Cu1 Cu2 N3 N4 15.9(4) 2_655 . . . ? Cu4 Cu2 N3 N4 75.2(3) . . . . ? N1 C2 C3 C4 0.9(7) . . . . ? C1 C2 C3 C4 -177.1(7) . . . . ? N1 C2 C3 Br1 175.1(5) . . . . ? C1 C2 C3 Br1 -2.9(11) . . . . ? O3 O3 Cu4 O2 -109.4(13) 2_655 . . . ? Cu4 O3 Cu4 O2 -159.0(2) 2_655 . . . ? Cu4 O3 Cu4 O3 -49.7(12) 2_655 . . 2_655 ? O3 O3 Cu4 Cl3 114.4(13) 2_655 . . . ? Cu4 O3 Cu4 Cl3 64.77(14) 2_655 . . . ? O3 O3 Cu4 Cu4 49.7(12) 2_655 . . 2_655 ? O3 O3 Cu4 Cl3 3.5(13) 2_655 . . 2_655 ? Cu4 O3 Cu4 Cl3 -46.19(14) 2_655 . . 2_655 ? O3 O3 Cu4 Cu2 114.7(12) 2_655 . . . ? Cu4 O3 Cu4 Cu2 65.0(3) 2_655 . . . ? Cu2 O6 Cu4 O2 -139.18(16) . . . . ? Cu1 O6 Cu4 O2 120.74(18) 2_655 . . . ? Cu3 O6 Cu4 O2 -12.6(3) . . . . ? Cu2 O6 Cu4 O3 114.6(8) . . . 2_655 ? Cu1 O6 Cu4 O3 14.5(9) 2_655 . . 2_655 ? Cu3 O6 Cu4 O3 -118.8(8) . . . 2_655 ? Cu2 O6 Cu4 Cl3 -3.41(12) . . . . ? Cu1 O6 Cu4 Cl3 -103.50(13) 2_655 . . . ? Cu3 O6 Cu4 Cl3 123.2(2) . . . . ? Cu2 O6 Cu4 Cu4 60.81(16) . . . 2_655 ? Cu1 O6 Cu4 Cu4 -39.3(2) 2_655 . . 2_655 ? Cu3 O6 Cu4 Cu4 -172.59(19) . . . 2_655 ? Cu2 O6 Cu4 Cl3 107.88(11) . . . 2_655 ? Cu1 O6 Cu4 Cl3 7.80(14) 2_655 . . 2_655 ? Cu3 O6 Cu4 Cl3 -125.5(2) . . . 2_655 ? Cu1 O6 Cu4 Cu2 -100.08(19) 2_655 . . . ? Cu3 O6 Cu4 Cu2 126.6(3) . . . . ? Cu4 Cl3 Cu4 O2 -136.7(2) 2_655 . . . ? Cu2 Cl3 Cu4 O2 102.0(2) . . . . ? Cu1 Cl3 Cu4 O2 167.1(2) . . . . ? Cu4 Cl3 Cu4 O3 -58.84(18) 2_655 . . . ? Cu2 Cl3 Cu4 O3 179.83(18) . . . . ? Cu1 Cl3 Cu4 O3 -115.05(18) . . . . ? Cu4 Cl3 Cu4 O6 123.89(10) 2_655 . . . ? Cu2 Cl3 Cu4 O6 2.56(9) . . . . ? Cu1 Cl3 Cu4 O6 67.68(10) . . . . ? Cu4 Cl3 Cu4 O3 -42.06(16) 2_655 . . 2_655 ? Cu2 Cl3 Cu4 O3 -163.39(16) . . . 2_655 ? Cu1 Cl3 Cu4 O3 -98.27(16) . . . 2_655 ? Cu2 Cl3 Cu4 Cu4 -121.34(4) . . . 2_655 ? Cu1 Cl3 Cu4 Cu4 -56.22(4) . . . 2_655 ? Cu4 Cl3 Cu4 Cl3 28.66(8) 2_655 . . 2_655 ? Cu2 Cl3 Cu4 Cl3 -92.68(6) . . . 2_655 ? Cu1 Cl3 Cu4 Cl3 -27.56(9) . . . 2_655 ? Cu4 Cl3 Cu4 Cu2 121.34(4) 2_655 . . . ? Cu1 Cl3 Cu4 Cu2 65.12(5) . . . . ? O6 Cu2 Cu4 O2 49.2(2) . . . . ? N2 Cu2 Cu4 O2 -148.2(2) . . . . ? N3 Cu2 Cu4 O2 -33.0(2) . . . . ? O1 Cu2 Cu4 O2 142.48(16) . . . . ? Cl3 Cu2 Cu4 O2 -126.79(16) . . . . ? Cl2 Cu2 Cu4 O2 65.34(16) . . . . ? Cu1 Cu2 Cu4 O2 95.08(16) 2_655 . . . ? O6 Cu2 Cu4 O3 175.7(3) . . . . ? N2 Cu2 Cu4 O3 -21.7(4) . . . . ? N3 Cu2 Cu4 O3 93.5(3) . . . . ? O1 Cu2 Cu4 O3 -91.0(3) . . . . ? Cl3 Cu2 Cu4 O3 -0.3(3) . . . . ? Cl2 Cu2 Cu4 O3 -168.1(3) . . . . ? Cu1 Cu2 Cu4 O3 -138.4(3) 2_655 . . . ? N2 Cu2 Cu4 O6 162.6(2) . . . . ? N3 Cu2 Cu4 O6 -82.23(19) . . . . ? O1 Cu2 Cu4 O6 93.29(14) . . . . ? Cl3 Cu2 Cu4 O6 -175.98(15) . . . . ? Cl2 Cu2 Cu4 O6 16.15(14) . . . . ? Cu1 Cu2 Cu4 O6 45.89(14) 2_655 . . . ? O6 Cu2 Cu4 O3 -154.3(3) . . . 2_655 ? N2 Cu2 Cu4 O3 8.3(4) . . . 2_655 ? N3 Cu2 Cu4 O3 123.5(3) . . . 2_655 ? O1 Cu2 Cu4 O3 -61.0(3) . . . 2_655 ? Cl3 Cu2 Cu4 O3 29.8(3) . . . 2_655 ? Cl2 Cu2 Cu4 O3 -138.1(3) . . . 2_655 ? Cu1 Cu2 Cu4 O3 -108.4(3) 2_655 . . 2_655 ? O6 Cu2 Cu4 Cl3 175.98(15) . . . . ? N2 Cu2 Cu4 Cl3 -21.4(2) . . . . ? N3 Cu2 Cu4 Cl3 93.75(13) . . . . ? O1 Cu2 Cu4 Cl3 -90.73(5) . . . . ? Cl2 Cu2 Cu4 Cl3 -167.88(5) . . . . ? Cu1 Cu2 Cu4 Cl3 -138.13(5) 2_655 . . . ? O6 Cu2 Cu4 Cu4 -132.28(15) . . . 2_655 ? N2 Cu2 Cu4 Cu4 30.3(2) . . . 2_655 ? N3 Cu2 Cu4 Cu4 145.49(14) . . . 2_655 ? O1 Cu2 Cu4 Cu4 -38.99(6) . . . 2_655 ? Cl3 Cu2 Cu4 Cu4 51.74(6) . . . 2_655 ? Cl2 Cu2 Cu4 Cu4 -116.13(6) . . . 2_655 ? Cu1 Cu2 Cu4 Cu4 -86.39(5) 2_655 . . 2_655 ? O6 Cu2 Cu4 Cl3 -77.56(14) . . . 2_655 ? N2 Cu2 Cu4 Cl3 85.0(2) . . . 2_655 ? N3 Cu2 Cu4 Cl3 -159.79(14) . . . 2_655 ? O1 Cu2 Cu4 Cl3 15.73(6) . . . 2_655 ? Cl3 Cu2 Cu4 Cl3 106.46(6) . . . 2_655 ? Cl2 Cu2 Cu4 Cl3 -61.42(7) . . . 2_655 ? Cu1 Cu2 Cu4 Cl3 -31.67(4) 2_655 . . 2_655 ? C7 N3 N4 C9 -1.4(6) . . . . ? Cu2 N3 N4 C9 179.3(3) . . . . ? C7 N3 N4 Cu3 174.5(4) . . . . ? Cu2 N3 N4 Cu3 -4.8(5) . . . . ? N5 Cu3 N4 C9 73.4(8) . . . . ? O6 Cu3 N4 C9 147.8(5) . . . . ? O4 Cu3 N4 C9 -33.6(5) . . . . ? Cl2 Cu3 N4 C9 -134.5(5) . . . . ? N5 Cu3 N4 N3 -101.1(6) . . . . ? O6 Cu3 N4 N3 -26.8(4) . . . . ? O4 Cu3 N4 N3 151.9(4) . . . . ? Cl2 Cu3 N4 N3 51.0(4) . . . . ? N1 N2 C4 C3 -0.3(6) . . . . ? Cu2 N2 C4 C3 170.7(4) . . . . ? N1 N2 C4 C5 -178.9(5) . . . . ? Cu2 N2 C4 C5 -7.9(9) . . . . ? C2 C3 C4 N2 -0.4(7) . . . . ? Br1 C3 C4 N2 -174.5(5) . . . . ? C2 C3 C4 C5 178.2(6) . . . . ? Br1 C3 C4 C5 4.0(10) . . . . ? O6 Cu3 N5 C12 -144.2(5) . . . . ? N4 Cu3 N5 C12 -69.7(8) . . . . ? O4 Cu3 N5 C12 37.2(5) . . . . ? Cl2 Cu3 N5 C12 138.6(5) . . . . ? O6 Cu3 N5 N6 29.6(4) . . . . ? N4 Cu3 N5 N6 104.0(6) . . . . ? O4 Cu3 N5 N6 -149.0(4) . . . . ? Cl2 Cu3 N5 N6 -47.6(4) . . . . ? C12 N5 N6 C14 -0.2(6) . . . . ? Cu3 N5 N6 C14 -175.5(4) . . . . ? C12 N5 N6 Cu1 175.8(4) . . . 2_655 ? Cu3 N5 N6 Cu1 0.5(5) . . . 2_655 ? N4 N3 C7 C8 2.0(6) . . . . ? Cu2 N3 C7 C8 -179.0(4) . . . . ? N4 N3 C7 C6 -175.6(5) . . . . ? Cu2 N3 C7 C6 3.5(9) . . . . ? N3 C7 C8 C9 -1.7(6) . . . . ? C6 C7 C8 C9 175.6(6) . . . . ? N3 C7 C8 Br2 178.9(4) . . . . ? C6 C7 C8 Br2 -3.8(10) . . . . ? N3 N4 C9 C8 0.3(6) . . . . ? Cu3 N4 C9 C8 -174.5(4) . . . . ? N3 N4 C9 C10 -179.2(5) . . . . ? Cu3 N4 C9 C10 6.0(8) . . . . ? C7 C8 C9 N4 0.9(6) . . . . ? Br2 C8 C9 N4 -179.8(4) . . . . ? C7 C8 C9 C10 -179.7(5) . . . . ? Br2 C8 C9 C10 -0.3(9) . . . . ? N6 N5 C12 C13 0.1(6) . . . . ? Cu3 N5 C12 C13 174.1(4) . . . . ? N6 N5 C12 C11 177.3(5) . . . . ? Cu3 N5 C12 C11 -8.6(9) . . . . ? N5 C12 C13 C14 0.1(7) . . . . ? C11 C12 C13 C14 -177.1(6) . . . . ? N5 C12 C13 Br3 -175.9(4) . . . . ? C11 C12 C13 Br3 6.9(10) . . . . ? N5 N6 C14 C13 0.3(7) . . . . ? Cu1 N6 C14 C13 -174.7(5) 2_655 . . . ? N5 N6 C14 C15 176.4(6) . . . . ? Cu1 N6 C14 C15 1.4(10) 2_655 . . . ? C12 C13 C14 N6 -0.2(7) . . . . ? Br3 C13 C14 N6 175.9(5) . . . . ? C12 C13 C14 C15 -176.0(7) . . . . ? Br3 C13 C14 C15 0.1(11) . . . . ? Cu3 O4 C17 N7 -179.8(4) . . . . ? Cu3 O4 C17 C16 -1.1(8) . . . . ? C19 N7 C17 O4 -171.5(5) . . . . ? C18 N7 C17 O4 5.3(8) . . . . ? C19 N7 C17 C16 9.7(8) . . . . ? C18 N7 C17 C16 -173.5(5) . . . . ? C25 N9 C25 O5 3.9(5) 2_655 . . . ? C26 N9 C25 O5 -176.1(5) . . . . ? C25 N9 C25 C24 179.8(7) 2_655 . . . ? C26 N9 C25 C24 -0.2(7) . . . . ? O3 Cu4 O2 C21 96.9(7) . . . . ? O6 Cu4 O2 C21 -85.2(6) . . . . ? O3 Cu4 O2 C21 79.5(7) 2_655 . . . ? Cl3 Cu4 O2 C21 173.5(6) . . . . ? Cu4 Cu4 O2 C21 68.5(7) 2_655 . . . ? Cl3 Cu4 O2 C21 8.4(7) 2_655 . . . ? Cu2 Cu4 O2 C21 -113.8(6) . . . . ? Cu4 O2 C21 N8 153.1(5) . . . . ? Cu4 O2 C21 C20 -29.9(11) . . . . ? C22 N8 C21 O2 177.4(6) . . . . ? C23 N8 C21 O2 -6.8(11) . . . . ? C22 N8 C21 C20 0.2(10) . . . . ? C23 N8 C21 C20 176.0(6) . . . . ? _diffrn_measured_fraction_theta_max 0.968 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.968 _refine_diff_density_max 2.083 _refine_diff_density_min -2.497 _refine_diff_density_rms 0.156 # Attachment '- complex1.cif' data_e:\student\xpl\cc\cu7-dmf\cdata\a _database_code_depnum_ccdc_archive 'CCDC 798875' #TrackingRef '- complex1.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety C54H96Br6Cl4Cu7N20O12 _chemical_formula_sum C54H96Br6Cl4Cu7N20O12 _chemical_formula_weight 2283.54 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' Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pnma _symmetry_space_group_name_Hall '-P 2ac 2n' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' _cell_length_a 24.3342(13) _cell_length_b 22.3283(12) _cell_length_c 14.4168(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 7833.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _cell_measurement_reflns_used 5800 _cell_measurement_theta_min 3.0867 _cell_measurement_theta_max 27.4719 _exptl_crystal_description 'tetragonal pyramid-like' _exptl_crystal_colour green _exptl_crystal_size_max 0.22 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.20 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.875 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4404 _exptl_absorpt_coefficient_mu 5.125 _exptl_absorpt_correction_type Multi-scan _exptl_absorpt_correction_T_min 0.337 _exptl_absorpt_correction_T_max 0.359 _exptl_absorpt_process_details 'CrystalClear (Rigaku, 2000)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 296(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker CCD area-detector' _diffrn_measurement_method dtprofit.ref _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 38078 _diffrn_reflns_av_R_equivalents 0.0526 _diffrn_reflns_av_sigmaI/netI 0.0359 _diffrn_reflns_limit_h_min -27 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -25 _diffrn_reflns_limit_k_max 25 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 1.64 _diffrn_reflns_theta_max 23.97 _reflns_number_total 6271 _reflns_number_gt 4634 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear (Rigaku, 2000) ' _computing_cell_refinement 'CrystalClear (Rigaku, 2000) ' _computing_data_reduction 'CrystalClear (Rigaku, 2000) ' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics '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^)+(0.0747P)^2^+20.5466P] 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 constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6271 _refine_ls_number_parameters 414 _refine_ls_number_restraints 7 _refine_ls_R_factor_all 0.0703 _refine_ls_R_factor_gt 0.0462 _refine_ls_wR_factor_ref 0.1417 _refine_ls_wR_factor_gt 0.1261 _refine_ls_goodness_of_fit_ref 1.044 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.009 _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 Br4 Br 0.52016(3) 0.2500 0.33678(5) 0.0871(2) Uani 1 2 d S . . Br1 Br 0.07234(2) 0.01306(3) -0.08670(4) 0.09591(19) Uani 1 1 d . . . Cu1 Cu 0.306637(17) 0.061198(18) -0.00006(3) 0.04202(12) Uani 1 1 d . . . Cl1 Cl 0.31111(4) 0.10901(4) 0.17075(6) 0.0531(3) Uani 1 1 d . . . O1 O 0.30341(7) 0.14835(7) -0.02729(12) 0.0343(6) Uani 1 1 d . . . H1O H 0.3060 0.1518 -0.0728 0.041 Uiso 0.50 1 d PR . . N1 N 0.22611(7) 0.05980(7) -0.01492(12) 0.0413(8) Uani 1 1 d R . . C1 C 0.20693(7) -0.03821(7) -0.09290(12) 0.0865(17) Uani 1 1 d R . . H1A H 0.2458 -0.0378 -0.1046 0.130 Uiso 1 1 calc R . . H1B H 0.1876 -0.0445 -0.1501 0.130 Uiso 1 1 calc R . . H1C H 0.1983 -0.0700 -0.0504 0.130 Uiso 1 1 calc R . . Br2 Br 0.532420(18) 0.02906(2) -0.14689(4) 0.07140(14) Uani 1 1 d . . . Cu2 Cu 0.245896(17) 0.179294(17) 0.05098(3) 0.03921(12) Uani 1 1 d . . . O7 O 0.30906(13) 0.2500 0.0764(2) 0.0370(9) Uani 1 2 d S . . O2 O 0.30886(10) -0.02484(11) 0.03878(19) 0.0521(8) Uani 1 1 d . . . N2 N 0.19854(11) 0.11005(13) 0.0138(2) 0.0415(8) Uani 1 1 d . . . C2 C 0.18975(16) 0.02108(17) -0.0513(3) 0.0527(12) Uani 1 1 d . . . Br3 Br 0.12105(3) 0.2500 0.38443(5) 0.0830(2) Uani 1 2 d S . . Cu3 Cu 0.365789(17) 0.181143(17) 0.03941(3) 0.03632(11) Uani 1 1 d . . . Cl3 Cl 0.21539(6) 0.2500 -0.09020(9) 0.0476(4) Uani 1 2 d S . . O3 O 0.30823(17) 0.1288(2) -0.2208(3) 0.1207(15) Uani 1 1 d . . . N3 N 0.38554(11) 0.06331(12) -0.0289(2) 0.0396(8) Uani 1 1 d . . . C3 C 0.13870(16) 0.04622(19) -0.0444(3) 0.0559(12) Uani 1 1 d . . . Cu4 Cu 0.29396(5) 0.19474(5) -0.14197(7) 0.0615(3) Uani 0.50 1 d P . . Cl4 Cl 0.38257(6) 0.2500 -0.11744(11) 0.0614(4) Uani 1 2 d S . . O4 O 0.28448(6) 0.2500 -0.26273(12) 0.125(3) Uani 1 2 d S . . H4O H 0.2937 0.2500 -0.3224 0.150 Uiso 1 2 d SR . . H4O' H 0.2970 0.2792 -0.2366 0.150 Uiso 0.50 1 d PR . . N4 N 0.41200(6) 0.1165 -0.01032(12) 0.0415(8) Uani 1 1 d R . . C4 C 0.14462(6) 0.1030 -0.00437(12) 0.0502(11) Uani 1 1 d R . . N5 N 0.20270(6) 0.2192 0.14586(12) 0.0397(8) Uani 1 1 d R . . C5 C 0.10320(6) 0.1499 0.01316(12) 0.0839(18) Uani 1 1 d R . . H5A H 0.0988 0.1552 0.0788 0.126 Uiso 1 1 calc R . . H5B H 0.0687 0.1380 -0.0136 0.126 Uiso 1 1 calc R . . H5C H 0.1151 0.1868 -0.0144 0.126 Uiso 1 1 calc R . . N6 N 0.41668(11) 0.21929(11) 0.1250(2) 0.0376(8) Uani 1 1 d . . . C6 C 0.40603(18) -0.03454(17) -0.1052(3) 0.0666(14) Uani 1 1 d . . . H6A H 0.4086 -0.0614 -0.0534 0.100 Uiso 1 1 calc R . . H6B H 0.4308 -0.0473 -0.1532 0.100 Uiso 1 1 calc R . . H6C H 0.3691 -0.0347 -0.1286 0.100 Uiso 1 1 calc R . . N7 N 0.32202(15) -0.09760(15) 0.1441(2) 0.0593(10) Uani 1 1 d . . . C7 C 0.42087(15) 0.02700(15) -0.0750(3) 0.0447(10) Uani 1 1 d . . . N8 N 0.3663(2) 0.0693(2) -0.3009(3) 0.1103(18) Uani 1 1 d . . . C8 C 0.46978(15) 0.05734(16) -0.0848(3) 0.0479(11) Uani 1 1 d . . . N9 N 0.3276(4) 0.2500 0.4290(5) 0.183(4) Uiso 1 2 d SD . . C9 C 0.46330(15) 0.11356(15) -0.0442(3) 0.0449(10) Uani 1 1 d . . . C10 C 0.50369(17) 0.16360(18) -0.0372(3) 0.0646(14) Uani 1 1 d . . . H10A H 0.4880 0.1993 -0.0631 0.097 Uiso 1 1 calc R . . H10B H 0.5364 0.1533 -0.0708 0.097 Uiso 1 1 calc R . . H10C H 0.5127 0.1704 0.0268 0.097 Uiso 1 1 calc R . . C11 C 0.1705(2) 0.13497(17) 0.2465(3) 0.0716(14) Uani 1 1 d . . . H11A H 0.1327 0.1234 0.2387 0.107 Uiso 1 1 calc R . . H11B H 0.1814 0.1283 0.3097 0.107 Uiso 1 1 calc R . . H11C H 0.1932 0.1115 0.2060 0.107 Uiso 1 1 calc R . . C12 C 0.17682(15) 0.20009(16) 0.2233(2) 0.0442(10) Uani 1 1 d . . . C13 C 0.1606(2) 0.2500 0.2717(4) 0.0478(15) Uani 1 2 d S . . C14 C 0.45897(19) 0.13491(17) 0.2130(3) 0.0728(15) Uani 1 1 d . . . H14A H 0.4273 0.1192 0.2446 0.109 Uiso 1 1 calc R . . H14B H 0.4908 0.1303 0.2517 0.109 Uiso 1 1 calc R . . H14C H 0.4644 0.1135 0.1560 0.109 Uiso 1 1 calc R . . C15 C 0.45020(15) 0.20023(15) 0.1924(3) 0.0445(10) Uani 1 1 d . . . C16 C 0.4717(2) 0.2500 0.2363(4) 0.0481(15) Uani 1 2 d S . . C17 C 0.31983(16) -0.04117(17) 0.1175(3) 0.0545(12) Uani 1 1 d . . . H17 H 0.3271 -0.0118 0.1616 0.065 Uiso 1 1 calc R . . C18 C 0.3113(3) -0.1450(2) 0.0809(4) 0.112(3) Uani 1 1 d . . . H18A H 0.2773 -0.1641 0.0971 0.168 Uiso 1 1 calc R . . H18B H 0.3406 -0.1737 0.0837 0.168 Uiso 1 1 calc R . . H18C H 0.3087 -0.1291 0.0191 0.168 Uiso 1 1 calc R . . C19 C 0.3341(3) -0.1146(3) 0.2401(4) 0.104(2) Uani 1 1 d . . . H19A H 0.3450 -0.0798 0.2744 0.156 Uiso 1 1 calc R . . H19B H 0.3633 -0.1435 0.2408 0.156 Uiso 1 1 calc R . . H19C H 0.3018 -0.1317 0.2678 0.156 Uiso 1 1 calc R . . C20 C 0.3559(3) 0.1145(3) -0.2484(4) 0.115(2) Uani 1 1 d . . . H20 H 0.3853 0.1382 -0.2294 0.138 Uiso 1 1 calc R . . C21 C 0.4210(3) 0.0556(5) -0.3308(6) 0.180(4) Uani 1 1 d . . . H21A H 0.4209 0.0477 -0.3963 0.271 Uiso 1 1 calc R . . H21B H 0.4341 0.0209 -0.2982 0.271 Uiso 1 1 calc R . . H21C H 0.4447 0.0889 -0.3180 0.271 Uiso 1 1 calc R . . C22 C 0.3200(3) 0.0304(3) -0.3249(7) 0.186(4) Uani 1 1 d . . . H22A H 0.2994 0.0212 -0.2699 0.280 Uiso 1 1 calc R . . H22B H 0.3336 -0.0060 -0.3519 0.280 Uiso 1 1 calc R . . H22C H 0.2966 0.0505 -0.3686 0.280 Uiso 1 1 calc R . . C23 C 0.3148(7) 0.2500 0.3295(8) 0.223(7) Uiso 1 2 d SD . . O5 O 0.3380(6) 0.2149(5) 0.5734(9) 0.218(6) Uiso 0.50 1 d PD . . C25 C 0.3159(10) 0.2500 0.5193(8) 0.51(3) Uiso 1 2 d SD . . C24 C 0.3595(8) 0.1924(6) 0.4237(19) 0.247(12) Uiso 0.50 1 d PD . . N10 N 0.0082(5) 0.2500 -0.1795(12) 0.350(10) Uiso 1 2 d SD . . C27 C -0.0276(7) 0.1978(7) -0.158(2) 0.57(2) Uiso 1 1 d D . . O6 O 0.0818(6) 0.2500 -0.2653(13) 0.446(12) Uiso 1 2 d SD . . C26 C 0.0476(6) 0.2191(8) -0.2228(15) 0.48(3) Uiso 0.50 1 d PD . . H7 H 0.3000 0.2501 0.1309 0.579 Uiso 1 2 d SR . . 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 Br4 0.0847(4) 0.0936(5) 0.0829(4) 0.000 -0.0509(4) 0.000 Br1 0.0621(3) 0.1103(4) 0.1154(4) -0.0003(3) -0.0346(3) -0.0274(3) Cu1 0.0378(2) 0.0311(2) 0.0572(3) -0.01313(19) 0.0049(2) -0.00216(18) Cl1 0.0748(6) 0.0445(5) 0.0400(5) 0.0019(4) 0.0001(5) -0.0035(5) O1 0.0343(12) 0.0328(11) 0.0359(12) -0.0043(10) 0.0055(10) 0.0004(10) N1 0.0387(15) 0.0371(15) 0.0481(17) -0.0071(13) 0.0048(14) -0.0050(13) C1 0.085(3) 0.066(3) 0.108(4) -0.036(3) -0.023(3) -0.008(3) Br2 0.0494(2) 0.0722(3) 0.0926(3) -0.0219(2) 0.0181(2) 0.0115(2) Cu2 0.0423(2) 0.0285(2) 0.0468(2) -0.00651(18) 0.0143(2) -0.00109(18) O7 0.0399(18) 0.0355(16) 0.0355(17) 0.000 0.0047(15) 0.000 O2 0.0584(16) 0.0345(12) 0.0634(17) -0.0037(12) 0.0039(14) -0.0054(12) N2 0.0341(15) 0.0398(15) 0.0506(17) -0.0049(14) 0.0085(14) 0.0003(13) C2 0.053(2) 0.047(2) 0.058(2) -0.0168(18) -0.0031(19) -0.0090(19) Br3 0.0987(5) 0.0983(5) 0.0521(3) 0.000 0.0426(3) 0.000 Cu3 0.0371(2) 0.02623(18) 0.0457(2) -0.00795(17) -0.00378(19) 0.00156(17) Cl3 0.0516(7) 0.0482(7) 0.0431(7) 0.000 -0.0030(6) 0.000 O3 0.122(3) 0.147(3) 0.093(3) -0.057(2) 0.027(2) -0.034(3) N3 0.0373(15) 0.0314(14) 0.0501(17) -0.0118(13) -0.0018(14) 0.0009(13) C3 0.052(2) 0.061(2) 0.055(2) -0.002(2) -0.0139(19) -0.015(2) Cu4 0.0719(7) 0.0596(6) 0.0530(6) -0.0033(5) 0.0040(5) 0.0029(5) Cl4 0.0602(9) 0.0551(8) 0.0689(9) 0.000 0.0102(8) 0.000 O4 0.110(4) 0.206(7) 0.058(3) 0.000 -0.001(3) 0.000 N4 0.0364(15) 0.0262(13) 0.0618(19) -0.0108(13) -0.0011(15) 0.0036(12) C4 0.042(2) 0.062(2) 0.047(2) 0.0055(19) 0.0025(18) -0.0001(19) N5 0.0477(16) 0.0248(12) 0.0465(16) -0.0031(12) 0.0171(14) -0.0007(13) C5 0.051(3) 0.080(3) 0.121(4) -0.021(3) 0.002(3) 0.013(3) N6 0.0432(16) 0.0244(12) 0.0451(16) -0.0001(12) -0.0058(14) 0.0029(12) C6 0.064(3) 0.048(2) 0.088(3) -0.030(2) 0.009(2) 0.001(2) N7 0.067(2) 0.0464(18) 0.064(2) -0.0008(17) 0.0043(18) -0.0071(17) C7 0.0397(19) 0.0387(18) 0.055(2) -0.0147(17) 0.0006(17) 0.0034(16) N8 0.127(4) 0.134(4) 0.069(3) -0.032(3) -0.023(3) 0.029(3) C8 0.044(2) 0.045(2) 0.054(2) -0.0097(18) 0.0067(18) 0.0102(17) C9 0.041(2) 0.0336(18) 0.061(2) 0.0000(17) 0.0007(18) 0.0001(16) C10 0.045(2) 0.051(2) 0.098(3) -0.008(2) 0.007(2) -0.003(2) C11 0.101(3) 0.041(2) 0.073(3) 0.011(2) 0.039(3) -0.005(2) C12 0.047(2) 0.0418(18) 0.044(2) 0.0049(16) 0.0182(17) -0.0079(17) C13 0.051(3) 0.054(3) 0.039(3) 0.000 0.020(2) 0.000 C14 0.088(3) 0.035(2) 0.096(3) 0.004(2) -0.035(3) 0.016(2) C15 0.044(2) 0.0384(18) 0.051(2) 0.0042(17) -0.0108(18) 0.0110(16) C16 0.045(3) 0.042(3) 0.057(3) 0.000 -0.018(3) 0.000 C17 0.054(2) 0.0399(19) 0.069(3) -0.0172(19) 0.011(2) -0.0053(19) C18 0.192(7) 0.046(3) 0.098(4) -0.003(3) -0.016(4) -0.019(3) C19 0.132(5) 0.085(4) 0.094(4) 0.014(3) -0.011(4) 0.000(4) C20 0.116(4) 0.124(5) 0.104(4) -0.041(4) 0.031(4) -0.028(4) C21 0.146(6) 0.267(9) 0.127(6) -0.039(6) 0.025(5) 0.083(6) C22 0.181(7) 0.117(5) 0.261(9) -0.070(6) -0.113(6) 0.018(5) _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 Br4 C16 1.868(5) . ? Br1 C3 1.879(4) . ? Cu1 N3 1.965(3) . ? Cu1 O1 1.9867(16) . ? Cu1 O2 2.002(2) . ? Cu1 Cl1 2.6862(10) . ? O1 Cu2 1.9259(17) . ? O1 Cu3 1.9404(17) . ? O1 Cu4 1.965(2) . ? O1 H1O 0.6643 . ? C1 H1A 0.9600 . ? C1 H1B 0.9600 . ? C1 H1C 0.9600 . ? Br2 C8 1.877(4) . ? Cu2 N2 2.001(3) . ? Cu2 O7 2.234(2) . ? Cu2 Cl3 2.6807(11) . ? Cu2 Cu3 2.9226(6) . ? Cu2 Cu4 3.0372(12) . ? O7 Cu3 2.134(2) . ? O7 Cu3 2.134(2) 8_565 ? O7 Cu2 2.234(2) 8_565 ? O7 H7 0.8156 . ? O2 C17 1.221(5) . ? C2 C3 1.367(6) . ? Br3 C13 1.889(5) . ? Cu3 N6 1.945(3) . ? Cu3 Cl4 2.7648(14) . ? Cl3 Cu4 2.3947(16) 8_565 ? Cl3 Cu4 2.3947(16) . ? Cl3 Cu2 2.6807(11) 8_565 ? O3 C20 1.268(7) . ? O3 Cu4 1.892(4) . ? N3 C7 1.356(4) . ? Cu4 O4 2.1464(17) . ? Cu4 Cu4 2.468(2) 8_565 ? Cu4 Cl4 2.5095(18) . ? Cu4 H1O 1.4134 . ? Cl4 Cu4 2.5095(18) 8_565 ? Cl4 Cu3 2.7648(14) 8_565 ? O4 Cu4 2.1464(17) 8_565 ? O4 H4O 0.8900 . ? O4 H4O' 0.8123 . ? C4 C5 1.4742 . ? N5 N5 1.3736 8_565 ? C5 H5A 0.9600 . ? C5 H5B 0.9600 . ? C5 H5C 0.9600 . ? N6 C15 1.338(4) . ? N6 N6 1.371(5) 8_565 ? C6 C7 1.486(5) . ? C6 H6A 0.9600 . ? C6 H6B 0.9600 . ? C6 H6C 0.9600 . ? N7 C17 1.318(5) . ? N7 C18 1.420(6) . ? N7 C19 1.464(7) . ? C7 C8 1.377(5) . ? N8 C20 1.285(8) . ? N8 C21 1.433(9) . ? N8 C22 1.465(9) . ? C8 C9 1.394(5) . ? N9 C25 1.332(13) . ? N9 C24 1.504(14) . ? N9 C24 1.504(14) 8_565 ? C9 C10 1.491(5) . ? C10 H10A 0.9600 . ? C10 H10B 0.9600 . ? C10 H10C 0.9600 . ? C11 C12 1.500(5) . ? C11 H11A 0.9600 . ? C11 H11B 0.9600 . ? C11 H11C 0.9600 . ? C12 C13 1.372(5) . ? C13 C12 1.372(5) 8_565 ? C14 C15 1.504(5) . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.382(5) . ? C16 C15 1.382(5) 8_565 ? C17 H17 0.9300 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 H20 0.9300 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 H22A 0.9600 . ? C22 H22B 0.9600 . ? C22 H22C 0.9600 . ? O5 C25 1.228(14) . ? O5 O5 1.57(2) 8_565 ? C25 O5 1.228(14) 8_565 ? N10 C26 1.336(15) . ? N10 C26 1.336(15) 8_565 ? O6 C26 1.242(16) 8_565 ? O6 C26 1.242(16) . ? C26 C26 1.38(4) 8_565 ? 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 Cu1 O1 88.47(9) . . ? N3 Cu1 O2 93.20(11) . . ? O1 Cu1 O2 175.11(10) . . ? N3 Cu1 Cl1 98.34(9) . . ? O1 Cu1 Cl1 78.08(5) . . ? O2 Cu1 Cl1 97.12(8) . . ? Cu2 O1 Cu3 98.21(8) . . ? Cu2 O1 Cu4 102.64(8) . . ? Cu2 O1 Cu1 105.33(8) . . ? Cu3 O1 Cu1 103.93(8) . . ? Cu4 O1 Cu1 133.42(9) . . ? Cu2 O1 H1O 127.4 . . ? Cu3 O1 H1O 111.8 . . ? Cu1 O1 H1O 107.8 . . ? C2 C1 H1A 109.5 . . ? C2 C1 H1B 109.5 . . ? H1A C1 H1B 109.5 . . ? C2 C1 H1C 109.5 . . ? H1A C1 H1C 109.5 . . ? H1B C1 H1C 109.5 . . ? O1 Cu2 N2 89.11(9) . . ? O1 Cu2 O7 81.36(9) . . ? N2 Cu2 O7 170.46(11) . . ? O1 Cu2 Cl3 88.15(6) . . ? N2 Cu2 Cl3 95.30(9) . . ? O7 Cu2 Cl3 84.20(7) . . ? O1 Cu2 Cu3 41.08(5) . . ? N2 Cu2 Cu3 124.78(8) . . ? O7 Cu2 Cu3 46.56(6) . . ? Cl3 Cu2 Cu3 102.99(3) . . ? O1 Cu2 Cu4 39.13(5) . . ? N5 Cu2 Cu4 143.26(4) . . ? N2 Cu2 Cu4 93.69(9) . . ? O7 Cu2 Cu4 78.77(8) . . ? Cl3 Cu2 Cu4 49.03(4) . . ? Cu3 Cu2 Cu4 64.01(2) . . ? Cu3 O7 Cu3 92.19(12) . 8_565 ? Cu3 O7 Cu2 83.97(3) . . ? Cu3 O7 Cu2 155.96(16) 8_565 . ? Cu3 O7 Cu2 155.96(16) . 8_565 ? Cu3 O7 Cu2 83.96(3) 8_565 8_565 ? Cu2 O7 Cu2 89.94(11) . 8_565 ? Cu3 O7 H7 114.7 . . ? Cu3 O7 H7 114.5 8_565 . ? Cu2 O7 H7 88.4 . . ? Cu2 O7 H7 88.3 8_565 . ? C17 O2 Cu1 123.5(2) . . ? O1 Cu3 N6 167.93(10) . . ? O1 Cu3 O7 83.67(9) . . ? N6 Cu3 O7 86.42(11) . . ? O1 Cu3 Cl4 85.42(6) . . ? N6 Cu3 Cl4 100.46(9) . . ? O7 Cu3 Cl4 84.23(8) . . ? O1 Cu3 Cu2 40.71(5) . . ? N6 Cu3 Cu2 127.27(8) . . ? O7 Cu3 Cu2 49.47(7) . . ? Cl4 Cu3 Cu2 101.65(4) . . ? Cu4 Cl3 Cu4 62.03(6) 8_565 . ? Cu4 Cl3 Cu2 73.27(4) 8_565 8_565 ? Cu4 Cl3 Cu2 108.61(6) . 8_565 ? Cu4 Cl3 Cu2 108.61(6) 8_565 . ? Cu4 Cl3 Cu2 73.27(4) . . ? Cu2 Cl3 Cu2 72.16(4) 8_565 . ? C20 O3 Cu4 123.5(4) . . ? C7 N3 Cu1 135.2(2) . . ? C2 C3 Br1 126.5(3) . . ? O3 Cu4 O1 94.25(15) . . ? O3 Cu4 O4 88.83(14) . . ? O1 Cu4 O4 176.71(8) . . ? O3 Cu4 Cl3 137.28(14) . . ? O1 Cu4 Cl3 95.90(7) . . ? O4 Cu4 Cl3 82.58(6) . . ? O3 Cu4 Cu4 141.07(14) . 8_565 ? O1 Cu4 Cu4 121.82(6) . 8_565 ? O4 Cu4 Cu4 54.91(4) . 8_565 ? Cl3 Cu4 Cu4 58.98(3) . 8_565 ? O3 Cu4 Cl4 108.03(14) . . ? O1 Cu4 Cl4 92.30(7) . . ? O4 Cu4 Cl4 85.64(6) . . ? Cl3 Cu4 Cl4 112.87(5) . . ? Cu4 Cu4 Cl4 60.55(3) 8_565 . ? O3 Cu4 Cu2 122.19(14) . . ? O1 Cu4 Cu2 38.22(5) . . ? O4 Cu4 Cu2 140.07(6) . . ? Cl3 Cu4 Cu2 57.70(4) . . ? Cu4 Cu4 Cu2 96.52(2) 8_565 . ? Cl4 Cu4 Cu2 104.93(5) . . ? O3 Cu4 H1O 81.8 . . ? O1 Cu4 H1O 12.8 . . ? O4 Cu4 H1O 169.8 . . ? Cl3 Cu4 H1O 107.2 . . ? Cu4 Cu4 H1O 132.7 8_565 . ? Cl4 Cu4 H1O 93.2 . . ? Cu2 Cu4 H1O 50.0 . . ? Cu4 Cl4 Cu4 58.91(6) . 8_565 ? Cu4 Cl4 Cu3 105.18(6) . 8_565 ? Cu4 Cl4 Cu3 73.43(4) 8_565 8_565 ? Cu4 Cl4 Cu3 73.43(4) . . ? Cu4 Cl4 Cu3 105.18(6) 8_565 . ? Cu3 Cl4 Cu3 67.57(4) 8_565 . ? Cu4 O4 Cu4 70.19(8) 8_565 . ? Cu4 O4 H4O 139.2 8_565 . ? Cu4 O4 H4O 139.2 . . ? Cu4 O4 H4O' 92.6 . . ? H4O O4 H4O' 110.7 . . ? C12 N5 N5 108.44(15) . 8_565 ? N5 N5 Cu2 117.3 8_565 . ? C4 C5 H5A 109.5 . . ? C4 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C4 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C15 N6 N6 108.55(19) . 8_565 ? C15 N6 Cu3 135.2(2) . . ? N6 N6 Cu3 115.97(8) 8_565 . ? C7 C6 H6A 109.5 . . ? C7 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C7 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C17 N7 C18 121.1(4) . . ? C17 N7 C19 122.1(4) . . ? C18 N7 C19 116.7(4) . . ? N3 C7 C8 107.7(3) . . ? N3 C7 C6 122.8(3) . . ? C8 C7 C6 129.4(3) . . ? C20 N8 C21 121.9(6) . . ? C20 N8 C22 117.0(6) . . ? C21 N8 C22 121.1(6) . . ? C7 C8 C9 107.6(3) . . ? C7 C8 Br2 125.8(3) . . ? C9 C8 Br2 126.5(3) . . ? C25 N9 C23 155.5(15) . . ? C25 N9 C24 99.2(12) . . ? C23 N9 C24 93.4(12) . . ? C25 N9 C24 99.2(12) . 8_565 ? C23 N9 C24 93.4(12) . 8_565 ? C24 N9 C24 117.5(16) . 8_565 ? C8 C9 C10 129.0(3) . . ? C9 C10 H10A 109.5 . . ? C9 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C9 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C12 C11 H11A 109.5 . . ? C12 C11 H11B 109.5 . . ? H11A C11 H11B 109.5 . . ? C12 C11 H11C 109.5 . . ? H11A C11 H11C 109.5 . . ? H11B C11 H11C 109.5 . . ? C13 C12 C11 130.1(4) . . ? C12 C13 C12 108.6(4) . 8_565 ? C12 C13 Br3 125.7(2) . . ? C12 C13 Br3 125.7(2) 8_565 . ? C15 C14 H14A 109.5 . . ? C15 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C15 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? N6 C15 C16 107.9(3) . . ? N6 C15 C14 122.6(3) . . ? C16 C15 C14 129.5(4) . . ? C15 C16 C15 107.1(5) . 8_565 ? C15 C16 Br4 126.5(2) . . ? C15 C16 Br4 126.5(2) 8_565 . ? O2 C17 N7 124.4(4) . . ? O2 C17 H17 117.8 . . ? N7 C17 H17 117.8 . . ? N7 C18 H18A 109.5 . . ? N7 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? N7 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N7 C19 H19A 109.5 . . ? N7 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N7 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? O3 C20 N8 124.2(6) . . ? O3 C20 H20 117.9 . . ? N8 C20 H20 117.9 . . ? N8 C21 H21A 109.5 . . ? N8 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? N8 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? N8 C22 H22A 109.5 . . ? N8 C22 H22B 109.5 . . ? H22A C22 H22B 109.5 . . ? N8 C22 H22C 109.5 . . ? H22A C22 H22C 109.5 . . ? H22B C22 H22C 109.5 . . ? C25 O5 O5 50.4(7) . 8_565 ? O5 C25 O5 79.2(15) 8_565 . ? O5 C25 N9 121.9(15) 8_565 . ? O5 C25 N9 121.9(15) . . ? C26 N10 C26 62.2(16) . 8_565 ? C26 N10 C27 96.4(11) . . ? C26 N10 C27 157.1(16) 8_565 . ? C26 N10 C27 157.1(16) . 8_565 ? C26 N10 C27 96.4(11) 8_565 8_565 ? C27 N10 C27 103.3(17) . 8_565 ? C26 O6 C26 67.4(18) 8_565 . ? O6 C26 N10 115.1(16) . . ? O6 C26 C26 56.3(9) . 8_565 ? N10 C26 C26 58.9(8) . 8_565 ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 23.97 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 1.277 _refine_diff_density_min -1.171 _refine_diff_density_rms 0.111