# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Mohamed Salah El Fallah' _publ_contact_author_address ; Quimica Inorganica Universitat de Barcelona Marti i Franques, 1-11 Barcelona Catalunya 08028 SPAIN ; _publ_contact_author_email SALAH.ELFALLAH@QI.UB.ES _publ_section_title ; A New 2D Network Built from Potassium Sandwiches {K[CuII3(bdap)3]2} and {(mu1,3-SCN)3CuI(NCS)} Anions: Structure and Magnetic behaviour. ; loop_ _publ_author_name 'M.S.El Fallah' 'Fatima Badyine' 'A Escuer' 'Merce Font-Bardia' 'Xavier Solans' ; R.Vicente ; data_sahm77a _database_code_depnum_ccdc_archive 'CCDC 604240' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C24 H54 Cu7 K N18 O6 S6, 2(C N S)' _chemical_formula_sum 'C26 H54 Cu7 K N20 O6 S8' _chemical_formula_weight 1483.25 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' 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' S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pbc21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, z' 'x, -y+1/2, z+1/2' '-x, -y, z+1/2' _cell_length_a 10.531(1) _cell_length_b 21.440(1) _cell_length_c 22.895(1) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5169.3(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7843 _cell_measurement_theta_min 4.35 _cell_measurement_theta_max 28.74 _exptl_crystal_description prism _exptl_crystal_colour blue _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.906 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2992 _exptl_absorpt_coefficient_mu 3.288 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.54 _exptl_absorpt_correction_T_max 0.71 _exptl_absorpt_process_details sadabs _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 'MAR340 with image plate detector' _diffrn_measurement_method phi-scan _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 15271 _diffrn_reflns_av_R_equivalents 0.0372 _diffrn_reflns_av_sigmaI/netI 0.0262 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 2.10 _diffrn_reflns_theta_max 31.79 _reflns_number_total 8234 _reflns_number_gt 7514 _reflns_threshold_expression >2sigma(I) _computing_data_collection marxds _computing_cell_refinement automar _computing_data_reduction marscale _computing_structure_solution shelxs97 _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ortep3.2 _computing_publication_material platon _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^)+(0.0423P)^2^+1.0028P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.062(12) _refine_ls_number_reflns 8234 _refine_ls_number_parameters 622 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0589 _refine_ls_R_factor_gt 0.0480 _refine_ls_wR_factor_ref 0.0907 _refine_ls_wR_factor_gt 0.0865 _refine_ls_goodness_of_fit_ref 1.220 _refine_ls_restrained_S_all 1.220 _refine_ls_shift/su_max 0.000 _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 Cu 0.21313(5) 0.46177(2) 0.12467(3) 0.03386(12) Uani 1 1 d . . . Cu2 Cu 0.40774(5) 0.32344(2) 0.13021(3) 0.03540(12) Uani 1 1 d . . . Cu3 Cu 0.09913(5) 0.31215(2) 0.09771(3) 0.03577(13) Uani 1 1 d . . . Cu4 Cu 0.19870(6) 0.45715(3) 0.36228(3) 0.04052(14) Uani 1 1 d . . . Cu5 Cu 0.32155(6) 0.31045(3) 0.38868(3) 0.03914(13) Uani 1 1 d . . . Cu6 Cu 0.01715(6) 0.31514(3) 0.35578(3) 0.04567(15) Uani 1 1 d . . . Cu7 Cu 0.30557(6) 0.67160(3) 0.23200(4) 0.0577(2) Uani 1 1 d . . . K1 K 0.21100(10) 0.35874(4) 0.24361(5) 0.03636(18) Uani 1 1 d . . . S1 S 0.2304(3) 0.45796(11) -0.01573(12) 0.0861(6) Uani 1 1 d . . . S2 S 0.21630(12) 0.74678(7) 0.16675(6) 0.0441(3) Uani 1 1 d . . . S3 S 0.36630(14) 0.73860(7) 0.31575(7) 0.0514(3) Uani 1 1 d . . . S4 S 0.12434(15) 0.61376(6) 0.25162(10) 0.0635(5) Uani 1 1 d . . . S5 S 0.56866(17) 0.11636(10) 0.47110(9) 0.0674(4) Uani 1 1 d . . . S6 S 0.69009(15) 0.56590(8) 0.23120(10) 0.0667(5) Uani 1 1 d . . . S7 S 0.1838(2) 0.44977(11) 0.50752(12) 0.0840(6) Uani 1 1 d . . . S8 S 0.7082(2) 0.26984(10) 0.50508(12) 0.0867(6) Uani 1 1 d . . . O1 O 0.0888(3) 0.39564(15) 0.13666(15) 0.0356(7) Uani 1 1 d . . . O2 O 0.3566(3) 0.40945(14) 0.14729(16) 0.0393(8) Uani 1 1 d . . . O3 O 0.2421(3) 0.28597(14) 0.14670(15) 0.0360(7) Uani 1 1 d . . . O4 O 0.3269(3) 0.39319(15) 0.35395(16) 0.0404(8) Uani 1 1 d . . . O5 O 0.0583(3) 0.40283(16) 0.34195(16) 0.0405(7) Uani 1 1 d . . . O6 O 0.1871(3) 0.28155(15) 0.34021(17) 0.0399(8) Uani 1 1 d . . . N1 N -0.0585(4) 0.3380(2) 0.0577(2) 0.0437(9) Uani 1 1 d . . . H1N H -0.0504 0.3322 0.0189 0.052 Uiso 1 1 calc R . . H1P H -0.1240 0.3147 0.0703 0.052 Uiso 1 1 calc R . . N2 N 0.0632(4) 0.51817(19) 0.1166(2) 0.0423(10) Uani 1 1 d . . . H2N H 0.0791 0.5553 0.1334 0.051 Uiso 1 1 calc R . . H2P H 0.0449 0.5245 0.0787 0.051 Uiso 1 1 calc R . . N3 N 0.3406(5) 0.5287(2) 0.1108(2) 0.0459(10) Uani 1 1 d . . . H3N H 0.3251 0.5482 0.0768 0.055 Uiso 1 1 calc R . . H3P H 0.3386 0.5569 0.1398 0.055 Uiso 1 1 calc R . . N4 N 0.5769(4) 0.3599(2) 0.1176(2) 0.0470(11) Uani 1 1 d . . . H4N H 0.6379 0.3316 0.1251 0.056 Uiso 1 1 calc R . . H4P H 0.5853 0.3728 0.0804 0.056 Uiso 1 1 calc R . . N5 N 0.4664(4) 0.2369(2) 0.1142(2) 0.0478(11) Uani 1 1 d . . . H5N H 0.5178 0.2363 0.0828 0.057 Uiso 1 1 calc R . . H5P H 0.5093 0.2218 0.1450 0.057 Uiso 1 1 calc R . . N6 N 0.0651(5) 0.2207(2) 0.0873(2) 0.0485(11) Uani 1 1 d . . . H6N H -0.0190 0.2132 0.0871 0.058 Uiso 1 1 calc R . . H6P H 0.0985 0.2070 0.0535 0.058 Uiso 1 1 calc R . . N7 N 0.2404(7) 0.3372(3) 0.0201(3) 0.0702(16) Uani 1 1 d . . . N8 N 0.3452(5) 0.5156(2) 0.3677(3) 0.0604(14) Uani 1 1 d . . . H8N H 0.3276 0.5512 0.3485 0.073 Uiso 1 1 calc R . . H8P H 0.3611 0.5249 0.4053 0.073 Uiso 1 1 calc R . . N9 N 0.4628(7) 0.3436(3) 0.4402(4) 0.091(2) Uani 1 1 d . . . H9N H 0.4391 0.3418 0.4779 0.109 Uiso 1 1 calc R . . H9P H 0.5330 0.3202 0.4357 0.109 Uiso 1 1 calc R . . N10 N 0.0658(5) 0.5189(3) 0.3801(3) 0.0611(14) Uani 1 1 d . . . H10N H 0.0505 0.5198 0.4188 0.073 Uiso 1 1 calc R . . H10P H 0.0907 0.5572 0.3687 0.073 Uiso 1 1 calc R . . N11 N -0.1559(6) 0.3454(4) 0.3764(4) 0.086(2) Uani 1 1 d . . . H11N H -0.2151 0.3250 0.3555 0.103 Uiso 1 1 calc R . . H11P H -0.1715 0.3394 0.4146 0.103 Uiso 1 1 calc R . . N12 N -0.0353(5) 0.2277(2) 0.3666(3) 0.0640(15) Uani 1 1 d . . . H12N H -0.0885 0.2246 0.3973 0.077 Uiso 1 1 calc R . . H12P H -0.0760 0.2139 0.3346 0.077 Uiso 1 1 calc R . . N13 N 0.3580(5) 0.2217(2) 0.4032(3) 0.0550(12) Uani 1 1 d . . . H13N H 0.4422 0.2155 0.4067 0.066 Uiso 1 1 calc R . . H13P H 0.3198 0.2089 0.4363 0.066 Uiso 1 1 calc R . . N20 N 0.0444(6) 0.8000(3) 0.2467(3) 0.0689(15) Uani 1 1 d . . . N21 N 0.5360(5) 0.8029(2) 0.2431(3) 0.0639(15) Uani 1 1 d . . . N22 N 0.2159(5) 0.4916(2) 0.2434(3) 0.0565(11) Uani 1 1 d . . . N23 N 0.8177(6) 0.1352(3) 0.4365(3) 0.0736(17) Uani 1 1 d . . . N24 N 0.4595(5) 0.6255(3) 0.2150(3) 0.0641(14) Uani 1 1 d . . . N25 N 0.1502(10) 0.3315(4) 0.4642(4) 0.105(3) Uani 1 1 d . . . N26 N 0.8196(15) 0.3795(7) 0.5420(8) 0.077(5) Uani 0.50 1 d P . . N26' N 0.8461(11) 0.3667(6) 0.5117(6) 0.052(2) Uani 0.50 1 d P . . C1 C -0.0382(4) 0.4180(2) 0.1310(2) 0.0367(9) Uani 1 1 d . . . H1 H -0.0922 0.3951 0.1585 0.044 Uiso 1 1 calc R . . C2 C -0.0832(5) 0.4044(2) 0.0700(3) 0.0444(12) Uani 1 1 d . . . H2 H -0.1733 0.4131 0.0667 0.053 Uiso 1 1 calc R . . H2A H -0.0381 0.4304 0.0422 0.053 Uiso 1 1 calc R . . C3 C -0.0436(5) 0.4868(2) 0.1463(2) 0.0409(10) Uani 1 1 d . . . H3 H -0.1236 0.5045 0.1335 0.049 Uiso 1 1 calc R . . H3A H -0.0368 0.4923 0.1882 0.049 Uiso 1 1 calc R . . C4 C 0.4649(4) 0.4489(2) 0.1561(2) 0.0381(10) Uani 1 1 d . . . H4 H 0.4545 0.4702 0.1937 0.046 Uiso 1 1 calc R . . C5 C 0.4649(5) 0.4971(3) 0.1090(3) 0.0526(14) Uani 1 1 d . . . H5 H 0.5326 0.5269 0.1155 0.063 Uiso 1 1 calc R . . H5A H 0.4777 0.4776 0.0712 0.063 Uiso 1 1 calc R . . C6 C 0.5864(4) 0.4131(2) 0.1582(3) 0.0452(12) Uani 1 1 d . . . H6 H 0.6566 0.4398 0.1469 0.054 Uiso 1 1 calc R . . H6A H 0.6016 0.3981 0.1975 0.054 Uiso 1 1 calc R . . C7 C 0.2544(5) 0.2182(2) 0.1487(2) 0.0394(10) Uani 1 1 d . . . H7 H 0.2846 0.2055 0.1874 0.047 Uiso 1 1 calc R . . C8 C 0.3503(6) 0.1987(2) 0.1030(3) 0.0470(12) Uani 1 1 d . . . H8 H 0.3695 0.1546 0.1065 0.056 Uiso 1 1 calc R . . H8A H 0.3178 0.2066 0.0641 0.056 Uiso 1 1 calc R . . C9 C 0.1262(5) 0.1897(2) 0.1375(3) 0.0462(13) Uani 1 1 d . . . H9 H 0.1356 0.1455 0.1295 0.055 Uiso 1 1 calc R . . H9A H 0.0733 0.1942 0.1719 0.055 Uiso 1 1 calc R . . C10 C 0.2372(6) 0.3868(3) 0.0055(3) 0.0519(14) Uani 1 1 d . . . C11 C 0.4519(5) 0.4158(2) 0.3612(3) 0.0449(11) Uani 1 1 d . . . H11 H 0.5093 0.3913 0.3366 0.054 Uiso 1 1 calc R . . C12 C 0.4567(6) 0.4848(3) 0.3414(3) 0.0611(16) Uani 1 1 d . . . H12 H 0.5345 0.5045 0.3547 0.073 Uiso 1 1 calc R . . H12A H 0.4532 0.4876 0.2991 0.073 Uiso 1 1 calc R . . C13 C 0.4889(6) 0.4070(3) 0.4240(3) 0.0589(15) Uani 1 1 d . . . H13 H 0.5786 0.4160 0.4290 0.071 Uiso 1 1 calc R . . H13A H 0.4409 0.4353 0.4486 0.071 Uiso 1 1 calc R . . C14 C -0.0588(8) 0.4359(4) 0.3352(4) 0.082(2) Uani 1 1 d . . . H14 H -0.0792 0.4335 0.2935 0.099 Uiso 1 1 calc R . . C15 C -0.0498(9) 0.5002(4) 0.3481(6) 0.098(3) Uani 1 1 d . . . H15 H -0.1233 0.5121 0.3711 0.117 Uiso 1 1 calc R . . H15A H -0.0533 0.5233 0.3118 0.117 Uiso 1 1 calc R . . C16 C -0.1579(12) 0.4062(7) 0.3637(16) 0.275(19) Uani 1 1 d . . . H16 H -0.1704 0.4281 0.4003 0.330 Uiso 1 1 calc R . . H16A H -0.2334 0.4134 0.3404 0.330 Uiso 1 1 calc R . . C17 C 0.1797(6) 0.2137(2) 0.3362(3) 0.0524(14) Uani 1 1 d . . . H17 H 0.1586 0.2018 0.2960 0.063 Uiso 1 1 calc R . . C18 C 0.0771(6) 0.1910(3) 0.3769(4) 0.065(2) Uani 1 1 d . . . H18 H 0.0595 0.1473 0.3696 0.078 Uiso 1 1 calc R . . H18A H 0.1043 0.1955 0.4171 0.078 Uiso 1 1 calc R . . C19 C 0.3075(6) 0.1874(3) 0.3522(4) 0.0610(17) Uani 1 1 d . . . H19 H 0.2994 0.1435 0.3616 0.073 Uiso 1 1 calc R . . H19A H 0.3653 0.1915 0.3194 0.073 Uiso 1 1 calc R . . C20 C 0.1172(5) 0.7788(3) 0.2145(3) 0.0459(12) Uani 1 1 d . . . C21 C 0.4656(5) 0.7783(2) 0.2724(3) 0.0445(12) Uani 1 1 d . . . C22 C 0.1806(4) 0.5429(2) 0.2478(2) 0.0397(10) Uani 1 1 d . . . C23 C 0.7165(6) 0.1303(3) 0.4508(3) 0.0556(14) Uani 1 1 d . . . C24 C 0.5562(6) 0.6001(2) 0.2214(3) 0.0501(13) Uani 1 1 d . . . C25 C 0.1635(9) 0.3814(4) 0.4832(3) 0.071(2) Uani 1 1 d . . . C26 C 0.7641(10) 0.3355(4) 0.5272(4) 0.086(3) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0329(2) 0.0251(2) 0.0436(3) 0.0020(2) 0.0005(2) 0.00134(19) Cu2 0.0335(3) 0.0283(2) 0.0444(3) -0.0023(2) 0.0033(2) 0.0033(2) Cu3 0.0345(3) 0.0278(2) 0.0450(3) -0.0039(2) -0.0039(2) 0.0001(2) Cu4 0.0453(3) 0.0282(3) 0.0481(4) -0.0046(2) -0.0056(3) 0.0012(2) Cu5 0.0380(3) 0.0335(3) 0.0459(3) 0.0060(2) -0.0018(2) 0.0042(2) Cu6 0.0430(3) 0.0373(3) 0.0568(4) 0.0005(3) 0.0083(3) -0.0080(2) Cu7 0.0446(3) 0.0353(3) 0.0933(6) -0.0011(3) 0.0081(4) 0.0039(3) K1 0.0429(4) 0.0304(4) 0.0357(4) -0.0002(4) 0.0025(3) -0.0014(4) S1 0.0916(15) 0.0664(12) 0.1004(18) -0.0004(11) -0.0036(12) 0.0059(11) S2 0.0395(6) 0.0449(6) 0.0478(7) 0.0066(5) 0.0052(5) 0.0001(5) S3 0.0439(7) 0.0578(8) 0.0524(8) -0.0036(6) -0.0008(6) 0.0015(6) S4 0.0533(8) 0.0297(6) 0.1074(14) 0.0045(7) 0.0173(8) 0.0015(6) S5 0.0551(9) 0.0821(12) 0.0652(11) -0.0002(8) 0.0085(7) 0.0013(8) S6 0.0500(8) 0.0552(8) 0.0949(14) -0.0047(8) 0.0011(8) 0.0086(7) S7 0.0898(14) 0.0732(13) 0.0890(15) -0.0140(11) 0.0200(11) 0.0060(10) S8 0.1035(16) 0.0641(12) 0.0925(16) -0.0004(10) -0.0216(12) 0.0079(11) O1 0.0327(15) 0.0337(15) 0.0404(19) -0.0017(13) 0.0011(12) 0.0035(12) O2 0.0277(15) 0.0284(15) 0.062(2) 0.0106(14) -0.0048(14) -0.0040(12) O3 0.0356(15) 0.0274(15) 0.0450(19) 0.0041(13) 0.0022(13) 0.0031(13) O4 0.0413(18) 0.0324(16) 0.047(2) 0.0002(14) -0.0079(15) 0.0013(13) O5 0.0381(17) 0.0347(17) 0.049(2) 0.0025(14) 0.0020(14) -0.0035(14) O6 0.0446(18) 0.0230(14) 0.052(2) 0.0129(13) -0.0079(15) -0.0051(13) N1 0.044(2) 0.039(2) 0.047(3) -0.0056(18) -0.0107(18) 0.0002(18) N2 0.041(2) 0.034(2) 0.052(3) 0.0015(17) -0.0021(18) -0.0012(16) N3 0.052(2) 0.033(2) 0.053(3) 0.0092(17) -0.0020(19) -0.0038(18) N4 0.0271(18) 0.045(2) 0.069(3) 0.004(2) 0.0118(18) 0.0116(16) N5 0.0294(18) 0.048(3) 0.066(3) -0.006(2) -0.0042(18) 0.0058(17) N6 0.049(2) 0.038(2) 0.059(3) -0.019(2) -0.004(2) -0.0029(19) N7 0.093(4) 0.061(4) 0.056(3) -0.014(3) 0.017(3) -0.018(3) N8 0.074(3) 0.028(2) 0.079(4) -0.016(2) -0.019(3) -0.008(2) N9 0.078(4) 0.081(4) 0.113(6) 0.039(4) -0.049(4) -0.020(4) N10 0.059(3) 0.054(3) 0.070(4) -0.010(2) 0.007(2) 0.014(2) N11 0.062(4) 0.081(5) 0.115(6) -0.026(4) 0.017(4) -0.010(3) N12 0.046(3) 0.063(3) 0.082(4) 0.037(3) -0.017(3) -0.010(2) N13 0.049(2) 0.045(3) 0.072(3) 0.017(2) 0.000(2) 0.010(2) N20 0.070(3) 0.073(4) 0.064(4) 0.018(3) 0.017(3) 0.018(3) N21 0.051(3) 0.040(2) 0.100(5) -0.003(3) 0.000(3) -0.016(2) N22 0.066(3) 0.034(2) 0.070(3) 0.006(2) 0.001(2) 0.003(2) N23 0.066(4) 0.082(4) 0.073(4) 0.001(3) 0.011(3) -0.010(3) N24 0.047(3) 0.055(3) 0.090(4) -0.002(3) 0.012(3) 0.002(2) N25 0.179(9) 0.066(4) 0.070(5) 0.004(3) 0.036(5) 0.020(5) N26 0.085(10) 0.044(7) 0.102(13) -0.031(8) 0.009(8) -0.009(6) N26' 0.052(6) 0.040(6) 0.064(7) 0.006(5) -0.012(5) -0.015(5) C1 0.031(2) 0.043(2) 0.036(2) -0.0081(19) 0.0052(18) 0.0075(17) C2 0.044(3) 0.034(2) 0.055(3) 0.003(2) -0.017(2) -0.001(2) C3 0.046(3) 0.029(2) 0.048(3) 0.0030(18) -0.003(2) 0.0033(19) C4 0.0239(19) 0.044(3) 0.046(3) -0.004(2) 0.0022(17) -0.0136(18) C5 0.033(2) 0.054(3) 0.071(4) 0.003(3) 0.004(2) -0.010(2) C6 0.027(2) 0.043(3) 0.065(3) 0.009(2) 0.001(2) 0.0047(19) C7 0.048(3) 0.030(2) 0.040(3) 0.0036(18) 0.000(2) 0.001(2) C8 0.063(3) 0.020(2) 0.058(3) -0.018(2) -0.005(3) 0.005(2) C9 0.046(3) 0.023(2) 0.070(4) -0.013(2) 0.010(2) -0.0069(18) C10 0.060(3) 0.058(4) 0.038(3) -0.019(2) 0.015(2) -0.019(3) C11 0.041(2) 0.038(2) 0.055(3) -0.006(2) 0.001(2) 0.001(2) C12 0.057(3) 0.067(4) 0.059(4) 0.002(3) -0.001(3) -0.036(3) C13 0.049(3) 0.059(4) 0.069(4) -0.001(3) -0.004(3) -0.009(3) C14 0.073(5) 0.083(5) 0.090(6) -0.031(4) -0.009(4) 0.036(4) C15 0.075(5) 0.073(5) 0.145(10) -0.014(6) -0.004(6) 0.004(4) C16 0.073(7) 0.090(9) 0.066(6) -0.026(9) 0.001(7) 0.024(6) C17 0.070(4) 0.023(2) 0.064(4) 0.007(2) -0.007(3) -0.009(2) C18 0.042(3) 0.052(3) 0.101(6) 0.024(3) 0.005(3) -0.018(2) C19 0.066(4) 0.032(3) 0.085(5) -0.007(3) 0.014(3) 0.010(2) C20 0.039(2) 0.045(3) 0.053(3) 0.005(2) 0.006(2) 0.000(2) C21 0.040(2) 0.037(2) 0.056(3) -0.008(2) -0.014(2) -0.003(2) C22 0.042(2) 0.037(2) 0.040(2) 0.0033(19) 0.007(2) -0.0127(18) C23 0.062(4) 0.056(4) 0.049(3) -0.017(3) -0.003(3) -0.003(3) C24 0.052(3) 0.035(2) 0.063(4) -0.003(2) 0.015(2) -0.009(2) C25 0.111(6) 0.074(5) 0.026(3) 0.003(3) 0.020(3) 0.028(4) C26 0.108(7) 0.061(5) 0.090(6) 0.006(4) 0.026(5) 0.042(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 Cu1 O1 1.949(3) . ? Cu1 O2 1.951(3) . ? Cu1 N3 1.990(4) . ? Cu1 N2 1.997(4) . ? Cu1 K1 3.5065(12) . ? Cu2 O3 1.957(3) . ? Cu2 O2 1.961(3) . ? Cu2 N4 1.967(4) . ? Cu2 N5 1.989(4) . ? Cu2 K1 3.4067(13) . ? Cu3 O3 1.960(3) . ? Cu3 N1 1.975(4) . ? Cu3 O1 2.003(3) . ? Cu3 N6 2.007(4) . ? Cu3 N7 2.378(6) . ? Cu3 K1 3.6802(13) . ? Cu4 O4 1.934(3) . ? Cu4 O5 1.939(4) . ? Cu4 N10 1.970(5) . ? Cu4 N8 1.991(5) . ? Cu4 K1 3.4425(13) . ? Cu5 O6 1.903(4) . ? Cu5 O4 1.945(3) . ? Cu5 N13 1.969(5) . ? Cu5 N9 2.027(6) . ? Cu5 K1 3.6686(14) . ? Cu6 O5 1.955(3) . ? Cu6 O6 1.962(4) . ? Cu6 N12 1.970(5) . ? Cu6 N11 1.991(7) . ? Cu6 K1 3.4112(13) . ? Cu7 N24 1.938(5) . ? Cu7 S4 2.3200(17) . ? Cu7 S2 2.3902(16) . ? Cu7 S3 2.4797(18) . ? K1 O3 2.732(4) . ? K1 O6 2.774(4) . ? K1 N22 2.849(4) . ? K1 O1 2.877(4) . ? K1 O2 2.897(4) . ? K1 O4 2.901(4) . ? K1 N21 2.921(5) 2_645 ? K1 O5 2.924(4) . ? K1 N20 2.971(6) 2_545 ? S1 C10 1.602(8) . ? S2 C20 1.660(6) . ? S3 C21 1.675(6) . ? S4 C22 1.633(5) . ? S5 C23 1.652(7) . ? S6 C24 1.605(6) . ? S7 C25 1.582(9) . ? S8 C26 1.608(11) . ? O1 C1 1.427(5) . ? O2 C4 1.434(5) . ? O3 C7 1.460(5) . ? O4 C11 1.412(6) . ? O5 C14 1.430(8) . ? O6 C17 1.459(6) . ? N1 C2 1.475(7) . ? N1 H1N 0.9000 . ? N1 H1P 0.9000 . ? N2 C3 1.475(7) . ? N2 H2N 0.9000 . ? N2 H2P 0.9000 . ? N3 C5 1.473(7) . ? N3 H3N 0.9000 . ? N3 H3P 0.9000 . ? N4 C6 1.475(8) . ? N4 H4N 0.9000 . ? N4 H4P 0.9000 . ? N5 C8 1.494(7) . ? N5 H5N 0.9000 . ? N5 H5P 0.9000 . ? N6 C9 1.476(8) . ? N6 H6N 0.9000 . ? N6 H6P 0.9000 . ? N7 C10 1.117(9) . ? N8 C12 1.475(9) . ? N8 H8N 0.9000 . ? N8 H8P 0.9000 . ? N9 C13 1.437(9) . ? N9 H9N 0.9000 . ? N9 H9P 0.9000 . ? N10 C15 1.476(11) . ? N10 H10N 0.9000 . ? N10 H10P 0.9000 . ? N11 C16 1.335(17) . ? N11 H11N 0.9000 . ? N11 H11P 0.9000 . ? N12 C18 1.441(8) . ? N12 H12N 0.9000 . ? N12 H12P 0.9000 . ? N13 C19 1.479(9) . ? N13 H13N 0.9000 . ? N13 H13P 0.9000 . ? N20 C20 1.157(8) . ? N20 K1 2.971(6) 2 ? N21 C21 1.131(8) . ? N21 K1 2.921(5) 2_655 ? N22 C22 1.165(6) . ? N23 C23 1.120(8) . ? N24 C24 1.165(8) . ? N25 C25 1.163(11) . ? N26 N26' 0.796(16) . ? N26 C26 1.160(17) . ? N26' C26 1.147(15) . ? C1 C2 1.503(7) . ? C1 C3 1.517(7) . ? C1 H1 0.9800 . ? C2 H2 0.9700 . ? C2 H2A 0.9700 . ? C3 H3 0.9700 . ? C3 H3A 0.9700 . ? C4 C6 1.492(6) . ? C4 C5 1.494(8) . ? C4 H4 0.9800 . ? C5 H5 0.9700 . ? C5 H5A 0.9700 . ? C6 H6 0.9700 . ? C6 H6A 0.9700 . ? C7 C9 1.504(7) . ? C7 C8 1.513(8) . ? C7 H7 0.9800 . ? C8 H8 0.9700 . ? C8 H8A 0.9700 . ? C9 H9 0.9700 . ? C9 H9A 0.9700 . ? C11 C13 1.501(10) . ? C11 C12 1.549(9) . ? C11 H11 0.9800 . ? C12 H12 0.9700 . ? C12 H12A 0.9700 . ? C13 H13 0.9700 . ? C13 H13A 0.9700 . ? C14 C16 1.39(2) . ? C14 C15 1.413(12) . ? C14 H14 0.9800 . ? C15 H15 0.9700 . ? C15 H15A 0.9700 . ? C16 H16 0.9700 . ? C16 H16A 0.9700 . ? C17 C19 1.505(9) . ? C17 C18 1.507(9) . ? C17 H17 0.9800 . ? C18 H18 0.9700 . ? C18 H18A 0.9700 . ? C19 H19 0.9700 . ? C19 H19A 0.9700 . ? 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 O1 Cu1 O2 93.69(13) . . ? O1 Cu1 N3 178.86(18) . . ? O2 Cu1 N3 86.24(16) . . ? O1 Cu1 N2 85.54(15) . . ? O2 Cu1 N2 169.85(18) . . ? N3 Cu1 N2 94.73(19) . . ? O1 Cu1 K1 55.12(10) . . ? O2 Cu1 K1 55.72(10) . . ? N3 Cu1 K1 125.60(14) . . ? N2 Cu1 K1 116.60(13) . . ? O3 Cu2 O2 95.89(13) . . ? O3 Cu2 N4 177.15(19) . . ? O2 Cu2 N4 84.53(15) . . ? O3 Cu2 N5 85.96(15) . . ? O2 Cu2 N5 177.74(16) . . ? N4 Cu2 N5 93.55(17) . . ? O3 Cu2 K1 53.29(10) . . ? O2 Cu2 K1 58.12(10) . . ? N4 Cu2 K1 125.09(15) . . ? N5 Cu2 K1 122.46(15) . . ? O3 Cu3 N1 172.54(18) . . ? O3 Cu3 O1 92.46(14) . . ? N1 Cu3 O1 84.86(16) . . ? O3 Cu3 N6 85.72(17) . . ? N1 Cu3 N6 93.95(19) . . ? O1 Cu3 N6 156.37(18) . . ? O3 Cu3 N7 90.6(2) . . ? N1 Cu3 N7 96.7(2) . . ? O1 Cu3 N7 99.49(18) . . ? N6 Cu3 N7 104.1(2) . . ? O3 Cu3 K1 46.55(10) . . ? N1 Cu3 K1 127.88(14) . . ? O1 Cu3 K1 51.00(10) . . ? N6 Cu3 K1 115.47(15) . . ? N7 Cu3 K1 114.60(16) . . ? O4 Cu4 O5 94.75(15) . . ? O4 Cu4 N10 173.4(2) . . ? O5 Cu4 N10 84.9(2) . . ? O4 Cu4 N8 84.90(19) . . ? O5 Cu4 N8 169.7(2) . . ? N10 Cu4 N8 96.6(2) . . ? O4 Cu4 K1 57.40(11) . . ? O5 Cu4 K1 58.07(11) . . ? N10 Cu4 K1 127.03(18) . . ? N8 Cu4 K1 113.93(18) . . ? O6 Cu5 O4 94.60(14) . . ? O6 Cu5 N13 85.92(19) . . ? O4 Cu5 N13 160.9(2) . . ? O6 Cu5 N9 178.5(2) . . ? O4 Cu5 N9 84.1(2) . . ? N13 Cu5 N9 95.6(2) . . ? O6 Cu5 K1 47.76(10) . . ? O4 Cu5 K1 51.80(11) . . ? N13 Cu5 K1 119.18(18) . . ? N9 Cu5 K1 131.4(2) . . ? O5 Cu6 O6 96.98(14) . . ? O5 Cu6 N12 176.00(19) . . ? O6 Cu6 N12 85.97(19) . . ? O5 Cu6 N11 85.8(2) . . ? O6 Cu6 N11 176.1(3) . . ? N12 Cu6 N11 91.3(3) . . ? O5 Cu6 K1 58.81(11) . . ? O6 Cu6 K1 54.40(10) . . ? N12 Cu6 K1 121.6(2) . . ? N11 Cu6 K1 129.5(3) . . ? N24 Cu7 S4 117.01(17) . . ? N24 Cu7 S2 123.2(2) . . ? S4 Cu7 S2 99.08(6) . . ? N24 Cu7 S3 103.6(2) . . ? S4 Cu7 S3 111.85(7) . . ? S2 Cu7 S3 101.19(5) . . ? O3 K1 O6 108.52(10) . . ? O3 K1 N22 124.57(15) . . ? O6 K1 N22 126.83(16) . . ? O3 K1 O1 61.29(10) . . ? O6 K1 O1 143.33(10) . . ? N22 K1 O1 74.44(15) . . ? O3 K1 O2 62.14(10) . . ? O6 K1 O2 151.50(10) . . ? N22 K1 O2 67.29(14) . . ? O1 K1 O2 59.05(9) . . ? O3 K1 O4 143.33(10) . . ? O6 K1 O4 59.72(10) . . ? N22 K1 O4 74.89(15) . . ? O1 K1 O4 149.23(9) . . ? O2 K1 O4 110.16(11) . . ? O3 K1 N21 69.71(16) . 2_645 ? O6 K1 N21 80.90(16) . 2_645 ? N22 K1 N21 113.14(16) . 2_645 ? O1 K1 N21 121.13(17) . 2_645 ? O2 K1 N21 70.60(15) . 2_645 ? O4 K1 N21 73.99(16) . 2_645 ? O3 K1 O5 151.16(11) . . ? O6 K1 O5 61.90(11) . . ? N22 K1 O5 71.82(14) . . ? O1 K1 O5 108.68(10) . . ? O2 K1 O5 139.09(9) . . ? O4 K1 O5 58.58(11) . . ? N21 K1 O5 129.61(17) 2_645 . ? O3 K1 N20 83.45(16) . 2_545 ? O6 K1 N20 69.27(14) . 2_545 ? N22 K1 N20 116.12(18) . 2_545 ? O1 K1 N20 74.43(14) . 2_545 ? O2 K1 N20 131.00(15) . 2_545 ? O4 K1 N20 117.92(16) . 2_545 ? N21 K1 N20 130.73(16) 2_645 2_545 ? O5 K1 N20 67.71(16) . 2_545 ? O3 K1 Cu2 35.04(7) . . ? O6 K1 Cu2 122.03(8) . . ? N22 K1 Cu2 102.11(13) . . ? O1 K1 Cu2 71.61(7) . . ? O2 K1 Cu2 35.08(7) . . ? O4 K1 Cu2 117.67(8) . . ? N21 K1 Cu2 49.53(15) 2_645 . ? O5 K1 Cu2 173.30(8) . . ? N20 K1 Cu2 118.33(15) 2_545 . ? O3 K1 Cu6 121.78(8) . . ? O6 K1 Cu6 35.10(8) . . ? N22 K1 Cu6 106.63(13) . . ? O1 K1 Cu6 116.64(7) . . ? O2 K1 Cu6 172.95(7) . . ? O4 K1 Cu6 70.49(8) . . ? N21 K1 Cu6 115.91(14) 2_645 . ? O5 K1 Cu6 34.89(7) . . ? N20 K1 Cu6 47.48(13) 2_545 . ? Cu2 K1 Cu6 151.26(3) . . ? O3 K1 Cu4 174.55(8) . . ? O6 K1 Cu4 74.51(8) . . ? N22 K1 Cu4 52.35(14) . . ? O1 K1 Cu4 119.10(7) . . ? O2 K1 Cu4 112.99(7) . . ? O4 K1 Cu4 34.16(7) . . ? N21 K1 Cu4 106.78(14) 2_645 . ? O5 K1 Cu4 34.25(7) . . ? N20 K1 Cu4 101.95(15) 2_545 . ? Cu2 K1 Cu4 139.51(3) . . ? Cu6 K1 Cu4 63.34(3) . . ? C20 S2 Cu7 96.6(2) . . ? C21 S3 Cu7 89.79(19) . . ? C22 S4 Cu7 100.87(17) . . ? C1 O1 Cu1 111.9(3) . . ? C1 O1 Cu3 108.1(3) . . ? Cu1 O1 Cu3 123.42(17) . . ? C1 O1 K1 126.1(3) . . ? Cu1 O1 K1 91.11(12) . . ? Cu3 O1 K1 96.25(12) . . ? C4 O2 Cu1 108.3(3) . . ? C4 O2 Cu2 111.3(3) . . ? Cu1 O2 Cu2 134.47(18) . . ? C4 O2 K1 122.3(3) . . ? Cu1 O2 K1 90.47(12) . . ? Cu2 O2 K1 86.80(11) . . ? C7 O3 Cu2 109.6(3) . . ? C7 O3 Cu3 111.8(3) . . ? Cu2 O3 Cu3 117.19(16) . . ? C7 O3 K1 123.6(3) . . ? Cu2 O3 K1 91.67(13) . . ? Cu3 O3 K1 102.06(13) . . ? C11 O4 Cu4 113.3(3) . . ? C11 O4 Cu5 107.0(3) . . ? Cu4 O4 Cu5 125.9(2) . . ? C11 O4 K1 125.6(3) . . ? Cu4 O4 K1 88.44(12) . . ? Cu5 O4 K1 96.41(13) . . ? C14 O5 Cu4 112.7(4) . . ? C14 O5 Cu6 107.6(4) . . ? Cu4 O5 Cu6 135.0(2) . . ? C14 O5 K1 123.4(4) . . ? Cu4 O5 K1 87.68(13) . . ? Cu6 O5 K1 86.31(13) . . ? C17 O6 Cu5 113.7(3) . . ? C17 O6 Cu6 109.2(3) . . ? Cu5 O6 Cu6 117.0(2) . . ? C17 O6 K1 123.3(3) . . ? Cu5 O6 K1 101.72(13) . . ? Cu6 O6 K1 90.49(12) . . ? C2 N1 Cu3 109.3(3) . . ? C2 N1 H1N 109.8 . . ? Cu3 N1 H1N 109.8 . . ? C2 N1 H1P 109.8 . . ? Cu3 N1 H1P 109.8 . . ? H1N N1 H1P 108.3 . . ? C3 N2 Cu1 106.5(3) . . ? C3 N2 H2N 110.4 . . ? Cu1 N2 H2N 110.4 . . ? C3 N2 H2P 110.4 . . ? Cu1 N2 H2P 110.4 . . ? H2N N2 H2P 108.6 . . ? C5 N3 Cu1 105.8(3) . . ? C5 N3 H3N 110.6 . . ? Cu1 N3 H3N 110.6 . . ? C5 N3 H3P 110.6 . . ? Cu1 N3 H3P 110.6 . . ? H3N N3 H3P 108.7 . . ? C6 N4 Cu2 106.0(3) . . ? C6 N4 H4N 110.5 . . ? Cu2 N4 H4N 110.5 . . ? C6 N4 H4P 110.5 . . ? Cu2 N4 H4P 110.5 . . ? H4N N4 H4P 108.7 . . ? C8 N5 Cu2 106.8(3) . . ? C8 N5 H5N 110.4 . . ? Cu2 N5 H5N 110.4 . . ? C8 N5 H5P 110.4 . . ? Cu2 N5 H5P 110.4 . . ? H5N N5 H5P 108.6 . . ? C9 N6 Cu3 105.7(3) . . ? C9 N6 H6N 110.6 . . ? Cu3 N6 H6N 110.6 . . ? C9 N6 H6P 110.6 . . ? Cu3 N6 H6P 110.6 . . ? H6N N6 H6P 108.7 . . ? C10 N7 Cu3 114.8(5) . . ? C12 N8 Cu4 108.1(3) . . ? C12 N8 H8N 110.1 . . ? Cu4 N8 H8N 110.1 . . ? C12 N8 H8P 110.1 . . ? Cu4 N8 H8P 110.1 . . ? H8N N8 H8P 108.4 . . ? C13 N9 Cu5 108.8(4) . . ? C13 N9 H9N 109.9 . . ? Cu5 N9 H9N 109.9 . . ? C13 N9 H9P 109.9 . . ? Cu5 N9 H9P 109.9 . . ? H9N N9 H9P 108.3 . . ? C15 N10 Cu4 107.5(5) . . ? C15 N10 H10N 110.2 . . ? Cu4 N10 H10N 110.2 . . ? C15 N10 H10P 110.2 . . ? Cu4 N10 H10P 110.2 . . ? H10N N10 H10P 108.5 . . ? C16 N11 Cu6 106.3(7) . . ? C16 N11 H11N 110.5 . . ? Cu6 N11 H11N 110.5 . . ? C16 N11 H11P 110.5 . . ? Cu6 N11 H11P 110.5 . . ? H11N N11 H11P 108.7 . . ? C18 N12 Cu6 108.0(4) . . ? C18 N12 H12N 110.1 . . ? Cu6 N12 H12N 110.1 . . ? C18 N12 H12P 110.1 . . ? Cu6 N12 H12P 110.1 . . ? H12N N12 H12P 108.4 . . ? C19 N13 Cu5 106.1(4) . . ? C19 N13 H13N 110.5 . . ? Cu5 N13 H13N 110.5 . . ? C19 N13 H13P 110.5 . . ? Cu5 N13 H13P 110.5 . . ? H13N N13 H13P 108.7 . . ? C20 N20 K1 138.7(6) . 2 ? C21 N21 K1 141.9(6) . 2_655 ? C22 N22 K1 159.6(4) . . ? C24 N24 Cu7 160.8(6) . . ? N26' N26 C26 69.0(14) . . ? N26 N26' C26 70.6(16) . . ? O1 C1 C2 108.3(4) . . ? O1 C1 C3 109.9(4) . . ? C2 C1 C3 113.0(4) . . ? O1 C1 H1 108.5 . . ? C2 C1 H1 108.5 . . ? C3 C1 H1 108.5 . . ? N1 C2 C1 108.0(4) . . ? N1 C2 H2 110.1 . . ? C1 C2 H2 110.1 . . ? N1 C2 H2A 110.1 . . ? C1 C2 H2A 110.1 . . ? H2 C2 H2A 108.4 . . ? N2 C3 C1 108.0(4) . . ? N2 C3 H3 110.1 . . ? C1 C3 H3 110.1 . . ? N2 C3 H3A 110.1 . . ? C1 C3 H3A 110.1 . . ? H3 C3 H3A 108.4 . . ? O2 C4 C6 112.5(4) . . ? O2 C4 C5 107.8(4) . . ? C6 C4 C5 112.3(4) . . ? O2 C4 H4 108.0 . . ? C6 C4 H4 108.0 . . ? C5 C4 H4 108.0 . . ? N3 C5 C4 107.4(4) . . ? N3 C5 H5 110.2 . . ? C4 C5 H5 110.2 . . ? N3 C5 H5A 110.2 . . ? C4 C5 H5A 110.2 . . ? H5 C5 H5A 108.5 . . ? N4 C6 C4 108.7(4) . . ? N4 C6 H6 110.0 . . ? C4 C6 H6 110.0 . . ? N4 C6 H6A 110.0 . . ? C4 C6 H6A 110.0 . . ? H6 C6 H6A 108.3 . . ? O3 C7 C9 108.6(4) . . ? O3 C7 C8 108.2(4) . . ? C9 C7 C8 111.7(4) . . ? O3 C7 H7 109.4 . . ? C9 C7 H7 109.4 . . ? C8 C7 H7 109.4 . . ? N5 C8 C7 106.0(4) . . ? N5 C8 H8 110.5 . . ? C7 C8 H8 110.5 . . ? N5 C8 H8A 110.5 . . ? C7 C8 H8A 110.5 . . ? H8 C8 H8A 108.7 . . ? N6 C9 C7 109.9(4) . . ? N6 C9 H9 109.7 . . ? C7 C9 H9 109.7 . . ? N6 C9 H9A 109.7 . . ? C7 C9 H9A 109.7 . . ? H9 C9 H9A 108.2 . . ? N7 C10 S1 179.1(8) . . ? O4 C11 C13 108.2(5) . . ? O4 C11 C12 108.9(4) . . ? C13 C11 C12 113.1(5) . . ? O4 C11 H11 108.9 . . ? C13 C11 H11 108.9 . . ? C12 C11 H11 108.9 . . ? N8 C12 C11 106.3(5) . . ? N8 C12 H12 110.5 . . ? C11 C12 H12 110.5 . . ? N8 C12 H12A 110.5 . . ? C11 C12 H12A 110.5 . . ? H12 C12 H12A 108.7 . . ? N9 C13 C11 108.4(6) . . ? N9 C13 H13 110.0 . . ? C11 C13 H13 110.0 . . ? N9 C13 H13A 110.0 . . ? C11 C13 H13A 110.0 . . ? H13 C13 H13A 108.4 . . ? C16 C14 C15 113.6(11) . . ? C16 C14 O5 111.8(10) . . ? C15 C14 O5 113.8(7) . . ? C16 C14 H14 105.6 . . ? C15 C14 H14 105.6 . . ? O5 C14 H14 105.6 . . ? C14 C15 N10 115.1(7) . . ? C14 C15 H15 108.5 . . ? N10 C15 H15 108.5 . . ? C14 C15 H15A 108.5 . . ? N10 C15 H15A 108.5 . . ? H15 C15 H15A 107.5 . . ? N11 C16 C14 122.6(12) . . ? N11 C16 H16 106.7 . . ? C14 C16 H16 106.7 . . ? N11 C16 H16A 106.7 . . ? C14 C16 H16A 106.7 . . ? H16 C16 H16A 106.6 . . ? O6 C17 C19 108.1(5) . . ? O6 C17 C18 108.8(5) . . ? C19 C17 C18 111.7(5) . . ? O6 C17 H17 109.4 . . ? C19 C17 H17 109.4 . . ? C18 C17 H17 109.4 . . ? N12 C18 C17 108.2(5) . . ? N12 C18 H18 110.1 . . ? C17 C18 H18 110.1 . . ? N12 C18 H18A 110.1 . . ? C17 C18 H18A 110.1 . . ? H18 C18 H18A 108.4 . . ? N13 C19 C17 109.1(5) . . ? N13 C19 H19 109.9 . . ? C17 C19 H19 109.9 . . ? N13 C19 H19A 109.9 . . ? C17 C19 H19A 109.9 . . ? H19 C19 H19A 108.3 . . ? N20 C20 S2 177.4(6) . . ? N21 C21 S3 177.1(5) . . ? N22 C22 S4 176.9(5) . . ? N23 C23 S5 175.0(7) . . ? N24 C24 S6 179.0(6) . . ? N25 C25 S7 178.4(8) . . ? N26' C26 S8 133.5(10) . . ? N26 C26 S8 171.2(11) . . ? _diffrn_measured_fraction_theta_max 0.914 _diffrn_reflns_theta_full 31.79 _diffrn_measured_fraction_theta_full 0.914 _refine_diff_density_max 0.411 _refine_diff_density_min -0.394 _refine_diff_density_rms 0.091