# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2010 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Paul Plieger' _publ_contact_author_email P.G.PLIEGER@MASSEY.AC.NZ _publ_section_title ; Zwitterionic dicopper helicates: Anion encapsulation and binding studies. ; loop_ _publ_author_name 'Paul Plieger' 'Sam R Bruere' 'Quintin W. Knapp' 'Peter Tasker' 'Marco Wenzel' # Attachment 'ClO4_B922998A.cif' data_lfdrs _database_code_depnum_ccdc_archive 'CCDC 753219' #TrackingRef 'ClO4_B922998A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C88 H116 Cl Cu2 N8 O8, 3(Cl O4)' _chemical_formula_sum 'C88 H116 Cl4 Cu2 N8 O20' _chemical_formula_weight 1874.77 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 triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_space_group_name_Hall '-P 1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 13.5791(4) _cell_length_b 18.1287(5) _cell_length_c 22.9291(6) _cell_angle_alpha 82.984(2) _cell_angle_beta 72.8100(10) _cell_angle_gamma 78.7010(10) _cell_volume 5275.4(3) _cell_formula_units_Z 2 _cell_measurement_temperature 99(2) _cell_measurement_reflns_used 6611 _cell_measurement_theta_min 2.42 _cell_measurement_theta_max 26.33 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.55 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.180 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1972 _exptl_absorpt_coefficient_mu 0.567 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.825 _exptl_absorpt_correction_T_max 0.989 _exptl_absorpt_process_details SADABS-2004/1 _exptl_special_details ; ? ; _diffrn_ambient_temperature 99(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 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54294 _diffrn_reflns_av_R_equivalents 0.0334 _diffrn_reflns_av_sigmaI/netI 0.0550 _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_theta_min 2.77 _diffrn_reflns_theta_max 26.55 _reflns_number_total 21706 _reflns_number_gt 14695 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0912P)^2^+0.0000P] 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 21706 _refine_ls_number_parameters 1146 _refine_ls_number_restraints 58 _refine_ls_R_factor_all 0.0805 _refine_ls_R_factor_gt 0.0536 _refine_ls_wR_factor_ref 0.1562 _refine_ls_wR_factor_gt 0.1457 _refine_ls_goodness_of_fit_ref 1.052 _refine_ls_restrained_S_all 1.052 _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 Cu1 Cu 0.27665(2) 0.407037(18) 0.151470(14) 0.02230(9) Uani 1 1 d . . . O1C O 0.30009(14) 0.32426(10) 0.10300(8) 0.0233(4) Uani 1 1 d . . . O1 O 0.24940(14) 0.45288(11) 0.22592(8) 0.0278(4) Uani 1 1 d . . . C1 C 0.3196(2) 0.46848(16) 0.24961(12) 0.0273(6) Uani 1 1 d . . . C1B C 0.2891(3) 0.16394(16) 0.43122(12) 0.0327(7) Uani 1 1 d . . . C1C C 0.2347(2) 0.30559(15) 0.07806(11) 0.0226(6) Uani 1 1 d . . . O1B O 0.31635(16) 0.11889(11) 0.38656(9) 0.0345(5) Uani 1 1 d . . . O1A O 0.14733(17) 0.05798(12) 0.30843(8) 0.0369(5) Uani 1 1 d . . . C1A C 0.1755(2) 0.01539(16) 0.26197(12) 0.0315(7) Uani 1 1 d . . . N2 N 0.42542(17) 0.42187(12) 0.12240(10) 0.0231(5) Uani 1 1 d . . . Cu2 Cu 0.22672(3) 0.071424(19) 0.360165(15) 0.03062(10) Uani 1 1 d . . . N2C N 0.13232(17) 0.44520(12) 0.14431(10) 0.0248(5) Uani 1 1 d . . . C2 C 0.4266(2) 0.46377(15) 0.21951(12) 0.0253(6) Uani 1 1 d . . . C2C C 0.1306(2) 0.34289(16) 0.08501(12) 0.0262(6) Uani 1 1 d . . . C2B C 0.1859(2) 0.18236(16) 0.47028(12) 0.0331(7) Uani 1 1 d . . . N2B N 0.10101(19) 0.10465(12) 0.42788(10) 0.0282(5) Uani 1 1 d . . . N2A N 0.3443(2) -0.00902(13) 0.32426(10) 0.0313(6) Uani 1 1 d . . . C2A C 0.2732(2) -0.03264(16) 0.24343(12) 0.0307(7) Uani 1 1 d . . . N3 N 0.1291(2) 0.43419(17) 0.34881(12) 0.0435(7) Uani 1 1 d . . . H3B H 0.1591 0.4095 0.3139 0.052 Uiso 1 1 calc R . . N3A N 0.0067(2) 0.14365(16) 0.25017(12) 0.0428(7) Uani 1 1 d . . . H3AB H 0.0572 0.1442 0.2688 0.051 Uiso 1 1 calc R . . C3 C 0.4941(2) 0.48106(15) 0.25084(13) 0.0276(6) Uani 1 1 d . . . H3A H 0.5648 0.4781 0.2303 0.033 Uiso 1 1 calc R . . N3B N 0.4829(2) 0.21015(14) 0.33635(11) 0.0354(6) Uani 1 1 d . . . H3BB H 0.4240 0.2034 0.3279 0.042 Uiso 1 1 calc R . . N3C N 0.39333(19) 0.16403(14) 0.09183(11) 0.0314(5) Uani 1 1 d . . . H3CB H 0.3588 0.1956 0.1221 0.038 Uiso 1 1 calc R . . C3C C 0.0668(2) 0.31715(18) 0.05623(13) 0.0353(7) Uani 1 1 d . . . H3CA H -0.0016 0.3423 0.0618 0.042 Uiso 1 1 calc R . . C3B C 0.1674(3) 0.23348(17) 0.51626(13) 0.0354(7) Uani 1 1 d . . . H3BA H 0.0998 0.2449 0.5418 0.043 Uiso 1 1 calc R . . C3A C 0.2957(2) -0.07461(16) 0.19180(12) 0.0321(7) Uani 1 1 d . . . H3AA H 0.3602 -0.1058 0.1801 0.039 Uiso 1 1 calc R . . C4 C 0.4600(2) 0.50208(17) 0.31035(13) 0.0317(7) Uani 1 1 d . . . C4C C 0.1003(3) 0.25671(19) 0.02025(14) 0.0402(8) Uani 1 1 d . . . C4B C 0.2440(3) 0.26680(17) 0.52489(13) 0.0367(7) Uani 1 1 d . . . C4A C 0.2266(2) -0.07145(17) 0.15816(12) 0.0329(7) Uani 1 1 d . . . C5 C 0.3527(2) 0.50885(19) 0.33827(14) 0.0377(7) Uani 1 1 d . . . H5A H 0.3268 0.5240 0.3780 0.045 Uiso 1 1 calc R . . C5C C 0.2039(2) 0.22055(18) 0.01309(13) 0.0365(7) Uani 1 1 d . . . H5CA H 0.2291 0.1794 -0.0108 0.044 Uiso 1 1 calc R . . C5B C 0.3461(3) 0.24601(17) 0.48695(13) 0.0375(7) Uani 1 1 d . . . H5BA H 0.4002 0.2663 0.4925 0.045 Uiso 1 1 calc R . . C5A C 0.1296(3) -0.02575(18) 0.17815(13) 0.0386(7) Uani 1 1 d . . . H5AA H 0.0808 -0.0232 0.1565 0.046 Uiso 1 1 calc R . . C6 C 0.2832(2) 0.49412(19) 0.30969(13) 0.0363(7) Uani 1 1 d . . . C6C C 0.2705(2) 0.24375(16) 0.04029(12) 0.0292(6) Uani 1 1 d . . . C6B C 0.3686(3) 0.19629(17) 0.44148(13) 0.0358(7) Uani 1 1 d . . . C6A C 0.1029(2) 0.01589(18) 0.22857(13) 0.0359(7) Uani 1 1 d . . . C21A C 0.3510(3) -0.04313(16) 0.27606(13) 0.0337(7) Uani 1 1 d . . . H21A H 0.4116 -0.0774 0.2614 0.040 Uiso 1 1 calc R . . C21B C 0.0999(2) 0.15077(15) 0.46686(12) 0.0313(7) Uani 1 1 d . . . H21B H 0.0363 0.1648 0.4957 0.038 Uiso 1 1 calc R . . C21 C 0.4721(2) 0.44494(15) 0.15671(12) 0.0248(6) Uani 1 1 d . . . H21C H 0.5418 0.4499 0.1392 0.030 Uiso 1 1 calc R . . C21C C 0.0869(2) 0.40988(16) 0.11666(12) 0.0269(6) Uani 1 1 d . . . H21D H 0.0182 0.4305 0.1176 0.032 Uiso 1 1 calc R . . C23 C 0.4836(2) 0.40855(15) 0.05997(12) 0.0255(6) Uani 1 1 d . . . C23B C 0.0046(3) 0.07937(17) 0.43302(12) 0.0354(7) Uani 1 1 d . . . C23A C 0.4277(3) -0.02990(16) 0.35234(15) 0.0383(7) Uani 1 1 d . . . C23C C 0.0739(2) 0.51413(16) 0.17059(12) 0.0279(6) Uani 1 1 d . . . C24 C 0.4305(2) 0.42188(16) 0.01507(12) 0.0285(6) Uani 1 1 d . . . H24A H 0.3591 0.4405 0.0258 0.034 Uiso 1 1 calc R . . C24B C -0.0904(3) 0.12720(19) 0.44642(14) 0.0426(8) Uani 1 1 d . . . H24B H -0.0940 0.1769 0.4544 0.051 Uiso 1 1 calc R . . C24A C 0.5309(3) -0.0377(2) 0.31849(18) 0.0526(9) Uani 1 1 d . . . H24C H 0.5492 -0.0298 0.2761 0.063 Uiso 1 1 calc R . . C24C C 0.1245(3) 0.57483(17) 0.16487(14) 0.0358(7) Uani 1 1 d . . . H24D H 0.1953 0.5709 0.1443 0.043 Uiso 1 1 calc R . . C25 C 0.4824(2) 0.40785(16) -0.04493(13) 0.0340(7) Uani 1 1 d . . . H25A H 0.4460 0.4168 -0.0744 0.041 Uiso 1 1 calc R . . C25B C -0.1816(3) 0.1008(2) 0.44794(16) 0.0530(9) Uani 1 1 d . . . H25B H -0.2457 0.1330 0.4572 0.064 Uiso 1 1 calc R . . C25A C 0.6081(3) -0.0581(3) 0.3500(2) 0.0724(13) Uani 1 1 d . . . H25C H 0.6784 -0.0632 0.3281 0.087 Uiso 1 1 calc R . . C25C C 0.0693(3) 0.64165(19) 0.19002(16) 0.0481(9) Uani 1 1 d . . . H25D H 0.1036 0.6823 0.1865 0.058 Uiso 1 1 calc R . . C26C C -0.0355(3) 0.64851(19) 0.22008(16) 0.0476(9) Uani 1 1 d . . . H26A H -0.0723 0.6938 0.2362 0.057 Uiso 1 1 calc R . . C26 C 0.5881(3) 0.38058(17) -0.06132(13) 0.0375(7) Uani 1 1 d . . . H26B H 0.6228 0.3705 -0.1018 0.045 Uiso 1 1 calc R . . C26B C -0.1767(3) 0.0277(2) 0.43591(16) 0.0573(10) Uani 1 1 d . . . H26C H -0.2372 0.0108 0.4362 0.069 Uiso 1 1 calc R . . C26A C 0.5811(4) -0.0706(2) 0.4126(2) 0.0725(13) Uani 1 1 d . . . H26D H 0.6331 -0.0848 0.4326 0.087 Uiso 1 1 calc R . . C27 C 0.6425(2) 0.36815(18) -0.01828(14) 0.0388(8) Uani 1 1 d . . . H27A H 0.7142 0.3510 -0.0299 0.047 Uiso 1 1 calc R . . C27B C -0.0822(3) -0.0208(2) 0.42331(14) 0.0517(10) Uani 1 1 d . . . H27B H -0.0794 -0.0707 0.4161 0.062 Uiso 1 1 calc R . . C27A C 0.4788(4) -0.0623(2) 0.4455(2) 0.0598(11) Uani 1 1 d . . . H27C H 0.4608 -0.0703 0.4879 0.072 Uiso 1 1 calc R . . C27C C -0.0857(3) 0.5877(2) 0.22617(16) 0.0462(9) Uani 1 1 d . . . H27D H -0.1565 0.5921 0.2467 0.055 Uiso 1 1 calc R . . C28C C -0.0318(2) 0.52042(18) 0.20210(14) 0.0359(7) Uani 1 1 d . . . H28A H -0.0660 0.4794 0.2069 0.043 Uiso 1 1 calc R . . C28 C 0.5908(2) 0.38102(17) 0.04288(13) 0.0331(7) Uani 1 1 d . . . H28B H 0.6276 0.3713 0.0721 0.040 Uiso 1 1 calc R . . C28B C 0.0085(3) 0.00455(18) 0.42137(13) 0.0402(8) Uani 1 1 d . . . H28C H 0.0722 -0.0281 0.4123 0.048 Uiso 1 1 calc R . . C28A C 0.4025(3) -0.04201(19) 0.41601(15) 0.0465(8) Uani 1 1 d . . . H28D H 0.3326 -0.0362 0.4387 0.056 Uiso 1 1 calc R . . C31 C 0.1624(3) 0.3860(2) 0.39888(17) 0.0547(10) Uani 1 1 d . . . H31A H 0.2371 0.3792 0.3901 0.082 Uiso 1 1 calc R . . H31B H 0.1411 0.3378 0.4022 0.082 Uiso 1 1 calc R . . H31C H 0.1306 0.4098 0.4367 0.082 Uiso 1 1 calc R . . C31A C 0.0425(3) 0.1782(2) 0.18766(16) 0.0545(10) Uani 1 1 d . . . H31D H 0.1061 0.1480 0.1657 0.082 Uiso 1 1 calc R . . H31E H 0.0551 0.2280 0.1896 0.082 Uiso 1 1 calc R . . H31F H -0.0102 0.1810 0.1669 0.082 Uiso 1 1 calc R . . C31B C 0.4804(3) 0.29208(19) 0.33284(16) 0.0523(10) Uani 1 1 d . . . H31G H 0.4209 0.3144 0.3637 0.078 Uiso 1 1 calc R . . H31H H 0.4755 0.3135 0.2932 0.078 Uiso 1 1 calc R . . H31I H 0.5433 0.3018 0.3393 0.078 Uiso 1 1 calc R . . C31C C 0.3420(3) 0.09585(18) 0.10490(16) 0.0424(8) Uani 1 1 d . . . H31J H 0.2710 0.1101 0.1032 0.064 Uiso 1 1 calc R . . H31K H 0.3430 0.0735 0.1450 0.064 Uiso 1 1 calc R . . H31L H 0.3791 0.0601 0.0750 0.064 Uiso 1 1 calc R . . C41A C 0.2491(3) -0.11705(19) 0.10235(13) 0.0402(8) Uani 1 1 d . . . C41 C 0.5329(2) 0.51863(18) 0.34562(14) 0.0369(7) Uani 1 1 d . . . C41B C 0.2234(3) 0.32304(18) 0.57425(14) 0.0408(8) Uani 1 1 d . . . C41C C 0.0320(3) 0.2290(2) -0.01123(18) 0.0593(11) Uani 1 1 d . . . C42A C 0.1771(4) -0.1762(3) 0.11824(19) 0.0695(13) Uani 1 1 d . . . H42A H 0.1904 -0.2052 0.0836 0.104 Uiso 1 1 calc R . . H42B H 0.1055 -0.1514 0.1289 0.104 Uiso 1 1 calc R . . H42C H 0.1902 -0.2090 0.1523 0.104 Uiso 1 1 calc R . . C42 C 0.4916(3) 0.5973(2) 0.36989(18) 0.0519(9) Uani 1 1 d . . . H42D H 0.5364 0.6083 0.3920 0.078 Uiso 1 1 calc R . . H42E H 0.4220 0.5986 0.3966 0.078 Uiso 1 1 calc R . . H42F H 0.4906 0.6342 0.3362 0.078 Uiso 1 1 calc R . . C42B C 0.2650(3) 0.39515(19) 0.54570(16) 0.0550(10) Uani 1 1 d . . . H42G H 0.2516 0.4296 0.5769 0.083 Uiso 1 1 calc R . . H42H H 0.2306 0.4179 0.5153 0.083 Uiso 1 1 calc R . . H42I H 0.3389 0.3835 0.5270 0.083 Uiso 1 1 calc R . . C42C C -0.0768(3) 0.2795(3) -0.0009(2) 0.093(2) Uani 1 1 d . . . H42J H -0.1117 0.2794 0.0422 0.140 Uiso 1 1 calc R . . H42K H -0.1176 0.2604 -0.0215 0.140 Uiso 1 1 calc R . . H42L H -0.0685 0.3301 -0.0168 0.140 Uiso 1 1 calc R . . C43A C 0.3614(3) -0.1585(2) 0.08469(18) 0.0616(11) Uani 1 1 d . . . H43A H 0.4083 -0.1226 0.0744 0.092 Uiso 1 1 calc R . . H43B H 0.3725 -0.1870 0.0500 0.092 Uiso 1 1 calc R . . H43C H 0.3741 -0.1920 0.1185 0.092 Uiso 1 1 calc R . . C43 C 0.5344(3) 0.4605(2) 0.39958(18) 0.0618(11) Uani 1 1 d . . . H43D H 0.5800 0.4713 0.4213 0.093 Uiso 1 1 calc R . . H43E H 0.5592 0.4110 0.3848 0.093 Uiso 1 1 calc R . . H43F H 0.4650 0.4626 0.4267 0.093 Uiso 1 1 calc R . . C43B C 0.1068(3) 0.3439(2) 0.60623(17) 0.0605(11) Uani 1 1 d . . . H43G H 0.0970 0.3790 0.6365 0.091 Uiso 1 1 calc R . . H43H H 0.0795 0.2993 0.6257 0.091 Uiso 1 1 calc R . . H43I H 0.0706 0.3667 0.5766 0.091 Uiso 1 1 calc R . . C43C C 0.0852(4) 0.2306(3) -0.0805(2) 0.0867(17) Uani 1 1 d . . . H43J H 0.1530 0.1995 -0.0881 0.130 Uiso 1 1 calc R . . H43K H 0.0924 0.2814 -0.0960 0.130 Uiso 1 1 calc R . . H43L H 0.0433 0.2117 -0.1005 0.130 Uiso 1 1 calc R . . C44A C 0.2322(4) -0.0649(2) 0.04765(16) 0.0762(15) Uani 1 1 d . . . H44A H 0.2778 -0.0282 0.0387 0.114 Uiso 1 1 calc R . . H44B H 0.1608 -0.0396 0.0570 0.114 Uiso 1 1 calc R . . H44C H 0.2472 -0.0939 0.0128 0.114 Uiso 1 1 calc R . . C44 C 0.6442(3) 0.5179(2) 0.30432(17) 0.0501(9) Uani 1 1 d . . . H44D H 0.6876 0.5284 0.3276 0.075 Uiso 1 1 calc R . . H44E H 0.6437 0.5557 0.2712 0.075 Uiso 1 1 calc R . . H44F H 0.6712 0.4693 0.2883 0.075 Uiso 1 1 calc R . . C44B C 0.2821(3) 0.2863(2) 0.62132(15) 0.0536(10) Uani 1 1 d . . . H44G H 0.2703 0.3203 0.6525 0.080 Uiso 1 1 calc R . . H44H H 0.3556 0.2750 0.6012 0.080 Uiso 1 1 calc R . . H44I H 0.2569 0.2405 0.6395 0.080 Uiso 1 1 calc R . . C44C C 0.0180(4) 0.1493(3) 0.0126(3) 0.0923(17) Uani 1 1 d . . . H44J H 0.0852 0.1176 0.0063 0.138 Uiso 1 1 calc R . . H44K H -0.0224 0.1311 -0.0089 0.138 Uiso 1 1 calc R . . H44L H -0.0179 0.1484 0.0555 0.138 Uiso 1 1 calc R . . C61 C 0.1664(3) 0.5072(2) 0.33837(15) 0.0422(8) Uani 1 1 d . . . H61A H 0.1497 0.5301 0.3769 0.051 Uiso 1 1 calc R . . H61B H 0.1320 0.5411 0.3115 0.051 Uiso 1 1 calc R . . C61A C -0.0032(3) 0.06274(19) 0.25062(15) 0.0442(8) Uani 1 1 d . . . H61C H -0.0458 0.0583 0.2243 0.053 Uiso 1 1 calc R . . H61D H -0.0374 0.0446 0.2918 0.053 Uiso 1 1 calc R . . C61C C 0.3817(2) 0.20510(16) 0.03220(12) 0.0288(6) Uani 1 1 d . . . H61E H 0.4281 0.2421 0.0194 0.035 Uiso 1 1 calc R . . H61F H 0.4009 0.1696 0.0007 0.035 Uiso 1 1 calc R . . C61B C 0.4769(3) 0.17593(18) 0.40006(14) 0.0391(7) Uani 1 1 d . . . H61G H 0.4955 0.1215 0.3993 0.047 Uiso 1 1 calc R . . H61H H 0.5263 0.1940 0.4156 0.047 Uiso 1 1 calc R . . C63A C -0.0938(3) 0.1892(2) 0.28815(15) 0.0526(10) Uani 1 1 d . . . H63A H -0.1480 0.1957 0.2674 0.063 Uiso 1 1 calc R . . H63B H -0.1180 0.1626 0.3277 0.063 Uiso 1 1 calc R . . C63 C 0.0108(3) 0.4476(2) 0.35847(16) 0.0510(10) Uani 1 1 d . . . H63C H -0.0249 0.4649 0.3990 0.061 Uiso 1 1 calc R . . H63D H -0.0080 0.4862 0.3286 0.061 Uiso 1 1 calc R . . C63C C 0.5049(2) 0.14186(18) 0.09500(15) 0.0383(7) Uani 1 1 d . . . H63E H 0.5056 0.1101 0.1322 0.046 Uiso 1 1 calc R . . H63F H 0.5448 0.1122 0.0606 0.046 Uiso 1 1 calc R . . C63B C 0.5740(3) 0.17165(19) 0.28861(15) 0.0430(8) Uani 1 1 d . . . H63G H 0.6384 0.1808 0.2944 0.052 Uiso 1 1 calc R . . H63H H 0.5743 0.1177 0.2943 0.052 Uiso 1 1 calc R . . C64A C -0.0725(3) 0.2643(2) 0.29662(17) 0.0510(9) Uani 1 1 d . . . H64A H -0.0666 0.2951 0.2585 0.061 Uiso 1 1 calc R . . H64B H -0.0058 0.2572 0.3057 0.061 Uiso 1 1 calc R . . C64 C -0.0214(3) 0.3773(2) 0.3520(2) 0.0613(11) Uani 1 1 d . . . H64C H -0.0127 0.3422 0.3863 0.074 Uiso 1 1 calc R . . H64D H 0.0253 0.3555 0.3151 0.074 Uiso 1 1 calc R . . C64C C 0.5567(3) 0.2062(2) 0.09412(15) 0.0431(8) Uani 1 1 d . . . H64E H 0.5098 0.2421 0.1222 0.052 Uiso 1 1 calc R . . H64F H 0.5714 0.2313 0.0534 0.052 Uiso 1 1 calc R . . C64B C 0.5712(3) 0.19787(19) 0.22466(14) 0.0428(8) Uani 1 1 d . . . H64G H 0.5853 0.2491 0.2162 0.051 Uiso 1 1 calc R . . H64H H 0.5015 0.1984 0.2212 0.051 Uiso 1 1 calc R . . C65A C -0.1573(3) 0.3071(2) 0.34816(16) 0.0512(9) Uani 1 1 d . . . H65A H -0.2254 0.3116 0.3413 0.061 Uiso 1 1 calc R . . H65B H -0.1591 0.2795 0.3873 0.061 Uiso 1 1 calc R . . C65 C -0.1326(2) 0.3847(2) 0.34887(17) 0.0475(9) Uani 1 1 d . . . H65C H -0.1408 0.4150 0.3122 0.057 Uiso 1 1 calc R . . H65D H -0.1804 0.4097 0.3840 0.057 Uiso 1 1 calc R . . C65C C 0.6595(3) 0.1819(2) 0.11224(15) 0.0465(9) Uani 1 1 d . . . H65E H 0.7049 0.1451 0.0845 0.056 Uiso 1 1 calc R . . H65H H 0.6938 0.2255 0.1062 0.056 Uiso 1 1 calc R . . C65B C 0.6499(3) 0.1485(2) 0.17713(16) 0.0461(8) Uani 1 1 d . . . H65F H 0.7178 0.1411 0.1848 0.055 Uiso 1 1 calc R . . H65G H 0.6290 0.0995 0.1814 0.055 Uiso 1 1 calc R . . Cl1 Cl 0.61160(9) 0.93621(5) 0.10549(4) 0.0632(3) Uani 1 1 d . . . Cl2 Cl 0.77123(6) 0.33672(5) 0.18613(4) 0.0420(2) Uani 1 1 d . . . Cl3 Cl 0.2388(2) 0.24405(19) 0.26322(18) 0.0251(5) Uani 0.662(4) 1 d PD A 1 O30 O 0.3077(3) 0.27571(19) 0.28633(17) 0.0450(11) Uani 0.662(4) 1 d PD A 1 O31 O 0.1693(4) 0.2099(2) 0.3137(2) 0.0350(10) Uani 0.662(4) 1 d PD A 1 O32 O 0.1814(2) 0.30241(17) 0.23250(13) 0.0351(9) Uani 0.662(4) 1 d PD A 1 O33 O 0.3011(3) 0.1885(2) 0.22116(17) 0.0452(11) Uani 0.662(4) 1 d PD A 1 Cl3A Cl 0.2628(6) 0.2304(4) 0.2564(4) 0.048(2) Uani 0.338(4) 1 d PD A 2 O30A O 0.2035(7) 0.2193(5) 0.2168(3) 0.076(3) Uani 0.338(4) 1 d PD A 2 O31A O 0.3359(6) 0.1644(4) 0.2619(5) 0.077(3) Uani 0.338(4) 1 d PD A 2 O32A O 0.3187(12) 0.2907(5) 0.2324(6) 0.158(8) Uani 0.338(4) 1 d PD A 2 O33A O 0.1937(12) 0.2453(10) 0.3152(5) 0.185(12) Uani 0.338(4) 1 d PD A 2 Cl4 Cl 0.85659(7) 0.36609(5) 0.52725(4) 0.0457(2) Uani 1 1 d . . . O10 O 0.5498(2) 0.96919(14) 0.16004(11) 0.0593(7) Uani 1 1 d . . . O11 O 0.5630(3) 0.96198(16) 0.05721(13) 0.0761(9) Uani 1 1 d . . . O12 O 0.7124(3) 0.9578(3) 0.08854(19) 0.144(2) Uani 1 1 d . . . O13 O 0.6194(5) 0.85706(18) 0.11424(17) 0.156(2) Uani 1 1 d . . . O20 O 0.7118(2) 0.32406(18) 0.24785(13) 0.0699(8) Uani 1 1 d . . . O21 O 0.8291(2) 0.26677(16) 0.16395(15) 0.0731(9) Uani 1 1 d . . . O22 O 0.8412(3) 0.38586(18) 0.18406(13) 0.0788(10) Uani 1 1 d . . . O23 O 0.7024(3) 0.36628(19) 0.15066(16) 0.0958(12) Uani 1 1 d . . . O40 O 0.8319(2) 0.34477(14) 0.59165(11) 0.0617(7) Uani 1 1 d . . . O41 O 0.9174(3) 0.42535(17) 0.51393(12) 0.0762(9) Uani 1 1 d . . . O42 O 0.9150(3) 0.30309(16) 0.49409(13) 0.0803(10) Uani 1 1 d . . . O43 O 0.7624(3) 0.3936(2) 0.51023(16) 0.0948(11) 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 0.01839(17) 0.02468(18) 0.02433(17) -0.00658(13) -0.00426(13) -0.00442(13) O1C 0.0196(9) 0.0235(10) 0.0265(9) -0.0055(8) -0.0042(7) -0.0043(8) O1 0.0200(10) 0.0382(11) 0.0256(9) -0.0100(8) -0.0042(8) -0.0047(8) C1 0.0234(14) 0.0293(15) 0.0311(14) -0.0081(12) -0.0085(12) -0.0040(12) C1B 0.0459(19) 0.0231(15) 0.0258(14) -0.0049(11) -0.0012(13) -0.0099(13) C1C 0.0242(14) 0.0225(14) 0.0211(12) -0.0018(10) -0.0054(11) -0.0048(11) O1B 0.0404(12) 0.0306(11) 0.0295(10) -0.0113(9) 0.0015(9) -0.0104(9) O1A 0.0441(13) 0.0380(12) 0.0224(10) -0.0080(9) -0.0036(9) 0.0025(10) C1A 0.0397(18) 0.0307(16) 0.0177(13) -0.0025(11) 0.0024(12) -0.0066(13) N2 0.0205(11) 0.0210(11) 0.0271(11) -0.0040(9) -0.0051(9) -0.0028(9) Cu2 0.0406(2) 0.02561(19) 0.02163(17) -0.00753(14) -0.00073(15) -0.00473(16) N2C 0.0214(12) 0.0256(12) 0.0262(11) -0.0053(9) -0.0051(9) -0.0015(10) C2 0.0261(15) 0.0225(14) 0.0271(13) -0.0057(11) -0.0057(11) -0.0036(11) C2C 0.0255(15) 0.0300(15) 0.0237(13) -0.0058(11) -0.0069(11) -0.0040(12) C2B 0.0440(18) 0.0256(15) 0.0261(14) -0.0046(12) 0.0004(13) -0.0110(13) N2B 0.0411(15) 0.0204(12) 0.0198(11) -0.0033(9) -0.0011(10) -0.0077(10) N2A 0.0397(15) 0.0243(12) 0.0282(12) -0.0061(10) -0.0065(11) -0.0036(11) C2A 0.0425(18) 0.0246(15) 0.0203(13) -0.0020(11) -0.0004(12) -0.0072(13) N3 0.0349(15) 0.0600(18) 0.0343(14) -0.0197(13) 0.0002(11) -0.0100(14) N3A 0.0351(15) 0.0490(17) 0.0382(14) -0.0078(12) -0.0065(12) 0.0045(13) C3 0.0238(15) 0.0272(15) 0.0338(15) -0.0059(12) -0.0075(12) -0.0071(12) N3B 0.0308(14) 0.0378(15) 0.0363(14) -0.0090(11) -0.0029(11) -0.0088(11) N3C 0.0272(13) 0.0329(13) 0.0324(13) -0.0066(10) -0.0062(10) -0.0019(11) C3C 0.0281(16) 0.0432(18) 0.0374(16) -0.0155(14) -0.0146(13) 0.0039(14) C3B 0.0440(19) 0.0323(16) 0.0269(15) -0.0072(12) 0.0009(13) -0.0129(14) C3A 0.0401(18) 0.0268(15) 0.0253(14) -0.0050(12) 0.0001(12) -0.0082(13) C4 0.0279(16) 0.0324(16) 0.0394(16) -0.0127(13) -0.0119(13) -0.0059(13) C4C 0.0349(18) 0.052(2) 0.0405(17) -0.0220(15) -0.0195(14) 0.0021(15) C4B 0.050(2) 0.0328(17) 0.0269(15) -0.0071(12) -0.0048(14) -0.0115(15) C4A 0.0387(18) 0.0321(16) 0.0251(14) -0.0076(12) 0.0037(12) -0.0157(14) C5 0.0331(17) 0.0487(19) 0.0320(15) -0.0180(14) -0.0054(13) -0.0053(14) C5C 0.0383(18) 0.0413(18) 0.0328(15) -0.0180(14) -0.0134(13) 0.0012(14) C5B 0.048(2) 0.0358(17) 0.0326(16) -0.0042(13) -0.0109(14) -0.0152(15) C5A 0.0407(19) 0.0455(19) 0.0298(15) -0.0033(14) -0.0051(13) -0.0147(15) C6 0.0267(16) 0.0490(19) 0.0343(16) -0.0147(14) -0.0050(13) -0.0069(14) C6C 0.0314(16) 0.0337(16) 0.0226(13) -0.0067(12) -0.0072(11) -0.0029(13) C6B 0.0417(19) 0.0313(16) 0.0329(16) -0.0045(13) -0.0068(13) -0.0068(14) C6A 0.0334(17) 0.0370(17) 0.0310(15) -0.0035(13) -0.0009(13) -0.0033(14) C21A 0.0403(18) 0.0245(15) 0.0307(15) -0.0065(12) -0.0013(13) -0.0030(13) C21B 0.0407(18) 0.0240(15) 0.0240(14) -0.0025(11) 0.0023(12) -0.0100(13) C21 0.0192(13) 0.0235(14) 0.0315(14) -0.0039(11) -0.0060(11) -0.0037(11) C21C 0.0225(14) 0.0309(15) 0.0276(14) -0.0036(11) -0.0080(11) -0.0031(12) C23 0.0257(15) 0.0211(14) 0.0297(14) -0.0051(11) -0.0034(11) -0.0088(11) C23B 0.049(2) 0.0353(17) 0.0190(13) -0.0019(12) 0.0011(13) -0.0166(15) C23A 0.050(2) 0.0217(15) 0.0433(18) -0.0102(13) -0.0111(15) -0.0054(14) C23C 0.0273(15) 0.0268(15) 0.0285(14) -0.0003(11) -0.0090(12) -0.0013(12) C24 0.0273(15) 0.0262(15) 0.0326(15) 0.0008(12) -0.0062(12) -0.0113(12) C24B 0.051(2) 0.0400(19) 0.0319(16) -0.0076(14) 0.0014(14) -0.0133(16) C24A 0.048(2) 0.049(2) 0.061(2) -0.0223(18) -0.0151(18) 0.0003(18) C24C 0.0363(17) 0.0307(16) 0.0418(17) 0.0002(13) -0.0116(14) -0.0097(14) C25 0.0439(19) 0.0325(16) 0.0304(15) 0.0011(12) -0.0116(13) -0.0179(14) C25B 0.049(2) 0.062(2) 0.0428(19) -0.0045(17) 0.0015(16) -0.0200(19) C25A 0.045(2) 0.068(3) 0.105(4) -0.033(3) -0.020(2) 0.004(2) C25C 0.057(2) 0.0276(17) 0.061(2) -0.0007(15) -0.0177(18) -0.0114(16) C26C 0.055(2) 0.0275(17) 0.058(2) -0.0142(15) -0.0144(18) 0.0036(16) C26 0.0449(19) 0.0371(17) 0.0279(15) -0.0091(13) 0.0024(13) -0.0161(15) C26B 0.068(3) 0.068(3) 0.041(2) -0.0001(18) -0.0056(18) -0.040(2) C26A 0.090(4) 0.053(3) 0.096(4) -0.020(2) -0.062(3) 0.001(2) C27 0.0292(17) 0.0425(19) 0.0404(17) -0.0120(14) 0.0016(14) -0.0079(14) C27B 0.086(3) 0.047(2) 0.0295(17) 0.0042(15) -0.0121(18) -0.038(2) C27A 0.080(3) 0.049(2) 0.065(2) 0.0007(19) -0.040(2) -0.018(2) C27C 0.0365(19) 0.047(2) 0.051(2) -0.0205(16) -0.0063(15) 0.0036(16) C28C 0.0283(16) 0.0356(17) 0.0431(17) -0.0107(14) -0.0061(13) -0.0046(13) C28 0.0288(16) 0.0350(17) 0.0354(16) -0.0103(13) -0.0047(13) -0.0069(13) C28B 0.063(2) 0.0318(17) 0.0239(14) -0.0013(12) -0.0049(14) -0.0146(16) C28A 0.062(2) 0.0376(19) 0.0445(19) -0.0011(15) -0.0198(17) -0.0121(17) C31 0.047(2) 0.056(2) 0.055(2) -0.0019(18) -0.0037(17) -0.0123(18) C31A 0.049(2) 0.049(2) 0.046(2) 0.0028(17) 0.0064(17) 0.0029(18) C31B 0.060(2) 0.0382(19) 0.046(2) -0.0079(16) 0.0076(17) -0.0083(17) C31C 0.0331(18) 0.0359(18) 0.055(2) 0.0031(15) -0.0083(15) -0.0079(14) C41A 0.051(2) 0.0445(19) 0.0274(15) -0.0121(14) -0.0033(14) -0.0191(16) C41 0.0320(17) 0.0433(18) 0.0403(17) -0.0174(14) -0.0122(13) -0.0053(14) C41B 0.058(2) 0.0369(18) 0.0300(15) -0.0110(13) -0.0068(15) -0.0162(16) C41C 0.050(2) 0.076(3) 0.066(2) -0.043(2) -0.0370(19) 0.011(2) C42A 0.082(3) 0.080(3) 0.057(2) -0.027(2) -0.007(2) -0.047(3) C42 0.042(2) 0.055(2) 0.067(2) -0.0322(19) -0.0174(18) -0.0067(17) C42B 0.087(3) 0.0374(19) 0.047(2) -0.0102(16) -0.021(2) -0.0173(19) C42C 0.057(3) 0.128(4) 0.122(4) -0.089(4) -0.062(3) 0.029(3) C43A 0.063(3) 0.066(3) 0.058(2) -0.044(2) -0.0089(19) -0.003(2) C43 0.075(3) 0.069(3) 0.062(2) 0.002(2) -0.044(2) -0.027(2) C43B 0.067(3) 0.066(3) 0.050(2) -0.038(2) -0.0081(19) -0.005(2) C43C 0.082(3) 0.120(4) 0.075(3) -0.056(3) -0.052(3) 0.019(3) C44A 0.122(4) 0.066(3) 0.0311(19) -0.0134(19) -0.013(2) 0.000(3) C44 0.0345(19) 0.068(2) 0.058(2) -0.0290(19) -0.0163(16) -0.0111(17) C44B 0.079(3) 0.047(2) 0.0399(19) -0.0098(16) -0.0134(18) -0.024(2) C44C 0.086(4) 0.103(4) 0.127(4) -0.037(3) -0.069(3) -0.027(3) C61 0.0365(18) 0.052(2) 0.0371(17) -0.0191(15) -0.0039(14) -0.0051(16) C61A 0.041(2) 0.048(2) 0.0385(17) -0.0085(15) -0.0031(15) -0.0044(16) C61C 0.0288(15) 0.0311(15) 0.0239(13) -0.0093(11) -0.0026(11) -0.0019(12) C61B 0.0397(18) 0.0361(18) 0.0422(17) -0.0072(14) -0.0109(14) -0.0062(14) C63A 0.055(2) 0.053(2) 0.0363(18) -0.0088(16) -0.0048(16) 0.0147(18) C63 0.0293(18) 0.081(3) 0.0442(19) -0.0271(19) 0.0032(14) -0.0208(18) C63C 0.0330(17) 0.0401(18) 0.0413(17) -0.0099(14) -0.0120(14) 0.0014(14) C63B 0.0358(18) 0.0437(19) 0.0455(19) -0.0154(15) -0.0035(14) -0.0024(15) C64A 0.038(2) 0.060(2) 0.056(2) -0.0229(18) -0.0209(17) 0.0126(17) C64 0.033(2) 0.079(3) 0.073(3) -0.033(2) -0.0118(18) -0.0015(19) C64C 0.044(2) 0.049(2) 0.0381(17) -0.0097(15) -0.0103(15) -0.0085(16) C64B 0.0396(19) 0.0422(19) 0.0438(18) -0.0088(15) -0.0023(15) -0.0114(15) C65A 0.052(2) 0.052(2) 0.046(2) -0.0183(17) -0.0184(17) 0.0141(18) C65 0.0241(17) 0.067(2) 0.052(2) -0.0224(18) -0.0085(14) -0.0013(16) C65C 0.0363(19) 0.059(2) 0.0484(19) -0.0244(17) -0.0096(15) -0.0072(16) C65B 0.0339(18) 0.050(2) 0.055(2) -0.0178(17) -0.0077(15) -0.0054(16) Cl1 0.0729(7) 0.0341(5) 0.0533(5) -0.0050(4) 0.0172(5) 0.0073(4) Cl2 0.0337(4) 0.0482(5) 0.0519(5) -0.0142(4) -0.0207(4) -0.0050(4) Cl3 0.0224(10) 0.0216(10) 0.0260(11) -0.0038(7) 0.0012(8) -0.0022(9) O30 0.048(2) 0.037(2) 0.055(2) 0.0022(17) -0.0215(18) -0.0123(17) O31 0.0258(19) 0.0302(19) 0.038(2) 0.0135(15) 0.0008(16) -0.0040(15) O32 0.0310(18) 0.039(2) 0.0310(17) 0.0087(13) -0.0058(13) -0.0079(14) O33 0.050(3) 0.034(2) 0.042(2) -0.0088(18) 0.0012(19) 0.0001(18) Cl3A 0.056(4) 0.047(4) 0.031(2) -0.006(2) -0.003(3) 0.004(2) O30A 0.114(9) 0.078(7) 0.041(5) 0.011(4) -0.011(5) -0.053(6) O31A 0.042(5) 0.058(6) 0.111(8) 0.000(5) 0.004(5) -0.004(4) O32A 0.33(2) 0.077(8) 0.162(12) 0.074(8) -0.189(14) -0.113(11) O33A 0.158(19) 0.28(3) 0.039(7) -0.009(12) -0.011(9) 0.123(18) Cl4 0.0521(5) 0.0446(5) 0.0382(4) -0.0178(4) -0.0048(4) -0.0057(4) O10 0.0728(19) 0.0486(15) 0.0469(14) -0.0153(12) -0.0030(13) -0.0015(13) O11 0.106(3) 0.0611(18) 0.0553(17) -0.0141(14) -0.0074(17) -0.0178(17) O12 0.050(2) 0.217(5) 0.120(3) 0.075(3) 0.005(2) -0.012(3) O13 0.296(7) 0.0371(18) 0.074(2) -0.0093(16) 0.013(3) 0.018(3) O20 0.0468(16) 0.096(2) 0.0662(17) -0.0159(16) 0.0018(13) -0.0299(15) O21 0.0609(19) 0.0623(18) 0.099(2) -0.0316(16) -0.0303(16) 0.0109(15) O22 0.109(3) 0.086(2) 0.0619(17) 0.0015(16) -0.0225(17) -0.072(2) O23 0.109(3) 0.089(2) 0.107(3) -0.037(2) -0.080(2) 0.038(2) O40 0.087(2) 0.0506(15) 0.0432(14) -0.0081(12) -0.0043(13) -0.0206(14) O41 0.106(3) 0.0703(19) 0.0535(16) -0.0058(14) -0.0058(16) -0.0432(18) O42 0.104(3) 0.0584(18) 0.0654(18) -0.0325(15) -0.0072(17) 0.0103(17) O43 0.069(2) 0.121(3) 0.091(2) -0.002(2) -0.0315(19) 0.001(2) _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 1.8959(17) . ? Cu1 O1C 1.8972(17) . ? Cu1 N2 1.993(2) . ? Cu1 N2C 1.994(2) . ? O1C C1C 1.302(3) . ? O1 C1 1.317(3) . ? C1 C2 1.403(4) . ? C1 C6 1.422(4) . ? C1B O1B 1.309(3) . ? C1B C6B 1.413(5) . ? C1B C2B 1.422(4) . ? C1C C2C 1.414(4) . ? C1C C6C 1.421(4) . ? O1B Cu2 1.887(2) . ? O1A C1A 1.312(3) . ? O1A Cu2 1.886(2) . ? C1A C6A 1.414(4) . ? C1A C2A 1.416(4) . ? N2 C21 1.294(3) . ? N2 C23 1.440(3) . ? Cu2 N2B 1.987(2) . ? Cu2 N2A 1.990(2) . ? N2C C21C 1.295(3) . ? N2C C23C 1.438(3) . ? C2 C3 1.418(4) . ? C2 C21 1.443(4) . ? C2C C3C 1.406(4) . ? C2C C21C 1.426(4) . ? C2B C3B 1.423(4) . ? C2B C21B 1.424(4) . ? N2B C21B 1.291(3) . ? N2B C23B 1.439(4) . ? N2A C21A 1.303(3) . ? N2A C23A 1.430(4) . ? C2A C3A 1.410(4) . ? C2A C21A 1.436(4) . ? N3 C61 1.476(4) . ? N3 C31 1.481(5) . ? N3 C63 1.529(4) . ? N3 H3B 0.9100 . ? N3A C31A 1.473(4) . ? N3A C61A 1.498(4) . ? N3A C63A 1.528(4) . ? N3A H3AB 0.9100 . ? C3 C4 1.381(4) . ? C3 H3A 0.9300 . ? N3B C31B 1.472(4) . ? N3B C61B 1.501(4) . ? N3B C63B 1.504(4) . ? N3B H3BB 0.9100 . ? N3C C31C 1.492(4) . ? N3C C63C 1.510(4) . ? N3C C61C 1.511(4) . ? N3C H3CB 0.9100 . ? C3C C4C 1.375(4) . ? C3C H3CA 0.9300 . ? C3B C4B 1.373(4) . ? C3B H3BA 0.9300 . ? C3A C4A 1.368(4) . ? C3A H3AA 0.9300 . ? C4 C5 1.396(4) . ? C4 C41 1.540(4) . ? C4C C5C 1.401(4) . ? C4C C41C 1.517(4) . ? C4B C5B 1.408(4) . ? C4B C41B 1.543(4) . ? C4A C5A 1.393(4) . ? C4A C41A 1.531(4) . ? C5 C6 1.377(4) . ? C5 H5A 0.9300 . ? C5C C6C 1.389(4) . ? C5C H5CA 0.9300 . ? C5B C6B 1.388(4) . ? C5B H5BA 0.9300 . ? C5A C6A 1.377(4) . ? C5A H5AA 0.9300 . ? C6 C61 1.511(4) . ? C6C C61C 1.503(4) . ? C6B C61B 1.500(4) . ? C6A C61A 1.499(4) . ? C21A H21A 0.9300 . ? C21B H21B 0.9300 . ? C21 H21C 0.9300 . ? C21C H21D 0.9300 . ? C23 C24 1.395(4) . ? C23 C28 1.396(4) . ? C23B C24B 1.379(5) . ? C23B C28B 1.402(4) . ? C23A C24A 1.375(5) . ? C23A C28A 1.397(4) . ? C23C C24C 1.382(4) . ? C23C C28C 1.392(4) . ? C24 C25 1.377(4) . ? C24 H24A 0.9300 . ? C24B C25B 1.403(5) . ? C24B H24B 0.9300 . ? C24A C25A 1.410(6) . ? C24A H24C 0.9300 . ? C24C C25C 1.386(4) . ? C24C H24D 0.9300 . ? C25 C26 1.377(4) . ? C25 H25A 0.9300 . ? C25B C26B 1.371(5) . ? C25B H25B 0.9300 . ? C25A C26A 1.374(6) . ? C25A H25C 0.9300 . ? C25C C26C 1.374(5) . ? C25C H25D 0.9300 . ? C26C C27C 1.378(5) . ? C26C H26A 0.9300 . ? C26 C27 1.371(5) . ? C26 H26B 0.9300 . ? C26B C27B 1.381(6) . ? C26B H26C 0.9300 . ? C26A C27A 1.359(6) . ? C26A H26D 0.9300 . ? C27 C28 1.396(4) . ? C27 H27A 0.9300 . ? C27B C28B 1.383(5) . ? C27B H27B 0.9300 . ? C27A C28A 1.368(5) . ? C27A H27C 0.9300 . ? C27C C28C 1.380(4) . ? C27C H27D 0.9300 . ? C28C H28A 0.9300 . ? C28 H28B 0.9300 . ? C28B H28C 0.9300 . ? C28A H28D 0.9300 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C31A H31D 0.9600 . ? C31A H31E 0.9600 . ? C31A H31F 0.9600 . ? C31B H31G 0.9600 . ? C31B H31H 0.9600 . ? C31B H31I 0.9600 . ? C31C H31J 0.9600 . ? C31C H31K 0.9600 . ? C31C H31L 0.9600 . ? C41A C43A 1.521(5) . ? C41A C44A 1.522(5) . ? C41A C42A 1.530(5) . ? C41 C44 1.526(5) . ? C41 C43 1.527(5) . ? C41 C42 1.534(4) . ? C41B C42B 1.522(5) . ? C41B C43B 1.528(5) . ? C41B C44B 1.539(5) . ? C41C C44C 1.509(7) . ? C41C C43C 1.536(6) . ? C41C C42C 1.547(5) . ? C42A H42A 0.9600 . ? C42A H42B 0.9600 . ? C42A H42C 0.9600 . ? C42 H42D 0.9600 . ? C42 H42E 0.9600 . ? C42 H42F 0.9600 . ? C42B H42G 0.9600 . ? C42B H42H 0.9600 . ? C42B H42I 0.9600 . ? C42C H42J 0.9600 . ? C42C H42K 0.9600 . ? C42C H42L 0.9600 . ? C43A H43A 0.9600 . ? C43A H43B 0.9600 . ? C43A H43C 0.9600 . ? C43 H43D 0.9600 . ? C43 H43E 0.9600 . ? C43 H43F 0.9600 . ? C43B H43G 0.9600 . ? C43B H43H 0.9600 . ? C43B H43I 0.9600 . ? C43C H43J 0.9600 . ? C43C H43K 0.9600 . ? C43C H43L 0.9600 . ? C44A H44A 0.9600 . ? C44A H44B 0.9600 . ? C44A H44C 0.9600 . ? C44 H44D 0.9600 . ? C44 H44E 0.9600 . ? C44 H44F 0.9600 . ? C44B H44G 0.9600 . ? C44B H44H 0.9600 . ? C44B H44I 0.9600 . ? C44C H44J 0.9600 . ? C44C H44K 0.9600 . ? C44C H44L 0.9600 . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C61A H61C 0.9700 . ? C61A H61D 0.9700 . ? C61C H61E 0.9700 . ? C61C H61F 0.9700 . ? C61B H61G 0.9700 . ? C61B H61H 0.9700 . ? C63A C64A 1.492(5) . ? C63A H63A 0.9700 . ? C63A H63B 0.9700 . ? C63 C64 1.464(5) . ? C63 H63C 0.9700 . ? C63 H63D 0.9700 . ? C63C C64C 1.471(5) . ? C63C H63E 0.9700 . ? C63C H63F 0.9700 . ? C63B C64B 1.494(5) . ? C63B H63G 0.9700 . ? C63B H63H 0.9700 . ? C64A C65A 1.548(4) . ? C64A H64A 0.9700 . ? C64A H64B 0.9700 . ? C64 C65 1.511(5) . ? C64 H64C 0.9700 . ? C64 H64D 0.9700 . ? C64C C65C 1.540(5) . ? C64C H64E 0.9700 . ? C64C H64F 0.9700 . ? C64B C65B 1.519(4) . ? C64B H64G 0.9700 . ? C64B H64H 0.9700 . ? C65A C65 1.512(5) . ? C65A H65A 0.9700 . ? C65A H65B 0.9700 . ? C65 H65C 0.9700 . ? C65 H65D 0.9700 . ? C65C C65B 1.514(5) . ? C65C H65E 0.9700 . ? C65C H65H 0.9700 . ? C65B H65F 0.9700 . ? C65B H65G 0.9700 . ? Cl1 O10 1.411(2) . ? Cl1 O13 1.412(3) . ? Cl1 O12 1.427(4) . ? Cl1 O11 1.437(3) . ? Cl2 O23 1.403(3) . ? Cl2 O22 1.411(3) . ? Cl2 O21 1.420(3) . ? Cl2 O20 1.423(3) . ? Cl3 O31 1.422(5) . ? Cl3 O32 1.429(5) . ? Cl3 O30 1.437(5) . ? Cl3 O33 1.442(4) . ? Cl3A O32A 1.416(10) . ? Cl3A O31A 1.416(9) . ? Cl3A O33A 1.419(9) . ? Cl3A O30A 1.434(10) . ? Cl4 O42 1.419(3) . ? Cl4 O43 1.427(3) . ? Cl4 O41 1.431(3) . ? Cl4 O40 1.436(3) . ? 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 O1C 154.44(8) . . ? O1 Cu1 N2 94.13(8) . . ? O1C Cu1 N2 93.60(8) . . ? O1 Cu1 N2C 92.92(8) . . ? O1C Cu1 N2C 94.48(8) . . ? N2 Cu1 N2C 145.28(9) . . ? C1C O1C Cu1 127.08(16) . . ? C1 O1 Cu1 126.37(17) . . ? O1 C1 C2 125.0(2) . . ? O1 C1 C6 117.2(2) . . ? C2 C1 C6 117.7(3) . . ? O1B C1B C6B 117.3(3) . . ? O1B C1B C2B 125.0(3) . . ? C6B C1B C2B 117.7(2) . . ? O1C C1C C2C 124.9(2) . . ? O1C C1C C6C 117.9(2) . . ? C2C C1C C6C 117.2(2) . . ? C1B O1B Cu2 126.6(2) . . ? C1A O1A Cu2 128.3(2) . . ? O1A C1A C6A 118.2(3) . . ? O1A C1A C2A 124.6(3) . . ? C6A C1A C2A 117.2(2) . . ? C21 N2 C23 117.9(2) . . ? C21 N2 Cu1 123.00(18) . . ? C23 N2 Cu1 119.05(17) . . ? O1A Cu2 O1B 155.61(9) . . ? O1A Cu2 N2B 93.42(9) . . ? O1B Cu2 N2B 94.63(9) . . ? O1A Cu2 N2A 93.36(9) . . ? O1B Cu2 N2A 91.41(10) . . ? N2B Cu2 N2A 149.22(10) . . ? C21C N2C C23C 117.1(2) . . ? C21C N2C Cu1 122.52(18) . . ? C23C N2C Cu1 120.35(18) . . ? C1 C2 C3 119.2(2) . . ? C1 C2 C21 123.3(3) . . ? C3 C2 C21 117.4(2) . . ? C3C C2C C1C 119.9(2) . . ? C3C C2C C21C 116.4(3) . . ? C1C C2C C21C 123.5(3) . . ? C1B C2B C3B 118.9(3) . . ? C1B C2B C21B 123.3(2) . . ? C3B C2B C21B 117.8(3) . . ? C21B N2B C23B 117.4(2) . . ? C21B N2B Cu2 123.2(2) . . ? C23B N2B Cu2 119.38(17) . . ? C21A N2A C23A 117.8(2) . . ? C21A N2A Cu2 124.0(2) . . ? C23A N2A Cu2 118.11(18) . . ? C3A C2A C1A 119.5(3) . . ? C3A C2A C21A 117.4(3) . . ? C1A C2A C21A 123.1(2) . . ? C61 N3 C31 112.0(3) . . ? C61 N3 C63 109.7(3) . . ? C31 N3 C63 113.3(3) . . ? C61 N3 H3B 107.2 . . ? C31 N3 H3B 107.2 . . ? C63 N3 H3B 107.2 . . ? C31A N3A C61A 112.3(3) . . ? C31A N3A C63A 112.4(3) . . ? C61A N3A C63A 111.6(3) . . ? C31A N3A H3AB 106.7 . . ? C61A N3A H3AB 106.7 . . ? C63A N3A H3AB 106.7 . . ? C4 C3 C2 123.2(3) . . ? C4 C3 H3A 118.4 . . ? C2 C3 H3A 118.4 . . ? C31B N3B C61B 111.2(2) . . ? C31B N3B C63B 112.2(3) . . ? C61B N3B C63B 113.2(2) . . ? C31B N3B H3BB 106.6 . . ? C61B N3B H3BB 106.6 . . ? C63B N3B H3BB 106.6 . . ? C31C N3C C63C 109.6(2) . . ? C31C N3C C61C 110.3(2) . . ? C63C N3C C61C 114.5(2) . . ? C31C N3C H3CB 107.4 . . ? C63C N3C H3CB 107.4 . . ? C61C N3C H3CB 107.4 . . ? C4C C3C C2C 123.4(3) . . ? C4C C3C H3CA 118.3 . . ? C2C C3C H3CA 118.3 . . ? C4B C3B C2B 123.4(3) . . ? C4B C3B H3BA 118.3 . . ? C2B C3B H3BA 118.3 . . ? C4A C3A C2A 122.9(3) . . ? C4A C3A H3AA 118.5 . . ? C2A C3A H3AA 118.5 . . ? C3 C4 C5 116.2(3) . . ? C3 C4 C41 123.8(3) . . ? C5 C4 C41 120.0(3) . . ? C3C C4C C5C 116.4(3) . . ? C3C C4C C41C 123.6(3) . . ? C5C C4C C41C 120.0(3) . . ? C3B C4B C5B 116.8(3) . . ? C3B C4B C41B 123.3(3) . . ? C5B C4B C41B 119.9(3) . . ? C3A C4A C5A 116.8(3) . . ? C3A C4A C41A 123.7(3) . . ? C5A C4A C41A 119.4(3) . . ? C6 C5 C4 123.1(3) . . ? C6 C5 H5A 118.5 . . ? C4 C5 H5A 118.5 . . ? C6C C5C C4C 122.7(3) . . ? C6C C5C H5CA 118.7 . . ? C4C C5C H5CA 118.7 . . ? C6B C5B C4B 122.2(3) . . ? C6B C5B H5BA 118.9 . . ? C4B C5B H5BA 118.9 . . ? C6A C5A C4A 122.8(3) . . ? C6A C5A H5AA 118.6 . . ? C4A C5A H5AA 118.6 . . ? C5 C6 C1 120.4(3) . . ? C5 C6 C61 122.8(3) . . ? C1 C6 C61 116.8(3) . . ? C5C C6C C1C 120.5(3) . . ? C5C C6C C61C 122.5(2) . . ? C1C C6C C61C 117.0(2) . . ? C5B C6B C1B 121.1(3) . . ? C5B C6B C61B 122.0(3) . . ? C1B C6B C61B 116.9(3) . . ? C5A C6A C1A 120.6(3) . . ? C5A C6A C61A 122.0(3) . . ? C1A C6A C61A 117.4(3) . . ? N2A C21A C2A 126.0(3) . . ? N2A C21A H21A 117.0 . . ? C2A C21A H21A 117.0 . . ? N2B C21B C2B 126.7(3) . . ? N2B C21B H21B 116.6 . . ? C2B C21B H21B 116.6 . . ? N2 C21 C2 126.4(3) . . ? N2 C21 H21C 116.8 . . ? C2 C21 H21C 116.8 . . ? N2C C21C C2C 127.2(3) . . ? N2C C21C H21D 116.4 . . ? C2C C21C H21D 116.4 . . ? C24 C23 C28 118.7(3) . . ? C24 C23 N2 118.9(2) . . ? C28 C23 N2 122.4(3) . . ? C24B C23B C28B 119.3(3) . . ? C24B C23B N2B 122.0(3) . . ? C28B C23B N2B 118.6(3) . . ? C24A C23A C28A 119.8(3) . . ? C24A C23A N2A 121.8(3) . . ? C28A C23A N2A 118.4(3) . . ? C24C C23C C28C 119.7(3) . . ? C24C C23C N2C 119.0(3) . . ? C28C C23C N2C 121.4(3) . . ? C25 C24 C23 120.9(3) . . ? C25 C24 H24A 119.5 . . ? C23 C24 H24A 119.5 . . ? C23B C24B C25B 119.9(3) . . ? C23B C24B H24B 120.1 . . ? C25B C24B H24B 120.1 . . ? C23A C24A C25A 118.0(4) . . ? C23A C24A H24C 121.0 . . ? C25A C24A H24C 121.0 . . ? C23C C24C C25C 119.6(3) . . ? C23C C24C H24D 120.2 . . ? C25C C24C H24D 120.2 . . ? C24 C25 C26 120.0(3) . . ? C24 C25 H25A 120.0 . . ? C26 C25 H25A 120.0 . . ? C26B C25B C24B 120.2(4) . . ? C26B C25B H25B 119.9 . . ? C24B C25B H25B 119.9 . . ? C26A C25A C24A 121.0(4) . . ? C26A C25A H25C 119.5 . . ? C24A C25A H25C 119.5 . . ? C26C C25C C24C 120.8(3) . . ? C26C C25C H25D 119.6 . . ? C24C C25C H25D 119.6 . . ? C25C C26C C27C 119.5(3) . . ? C25C C26C H26A 120.3 . . ? C27C C26C H26A 120.3 . . ? C27 C26 C25 120.3(3) . . ? C27 C26 H26B 119.8 . . ? C25 C26 H26B 119.8 . . ? C25B C26B C27B 120.2(4) . . ? C25B C26B H26C 119.9 . . ? C27B C26B H26C 119.9 . . ? C27A C26A C25A 120.4(4) . . ? C27A C26A H26D 119.8 . . ? C25A C26A H26D 119.8 . . ? C26 C27 C28 120.4(3) . . ? C26 C27 H27A 119.8 . . ? C28 C27 H27A 119.8 . . ? C26B C27B C28B 120.1(3) . . ? C26B C27B H27B 119.9 . . ? C28B C27B H27B 119.9 . . ? C26A C27A C28A 119.7(4) . . ? C26A C27A H27C 120.2 . . ? C28A C27A H27C 120.2 . . ? C26C C27C C28C 120.6(3) . . ? C26C C27C H27D 119.7 . . ? C28C C27C H27D 119.7 . . ? C27C C28C C23C 119.8(3) . . ? C27C C28C H28A 120.1 . . ? C23C C28C H28A 120.1 . . ? C27 C28 C23 119.7(3) . . ? C27 C28 H28B 120.2 . . ? C23 C28 H28B 120.2 . . ? C27B C28B C23B 120.2(3) . . ? C27B C28B H28C 119.9 . . ? C23B C28B H28C 119.9 . . ? C27A C28A C23A 121.1(4) . . ? C27A C28A H28D 119.4 . . ? C23A C28A H28D 119.4 . . ? N3 C31 H31A 109.5 . . ? N3 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? N3 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N3A C31A H31D 109.5 . . ? N3A C31A H31E 109.5 . . ? H31D C31A H31E 109.5 . . ? N3A C31A H31F 109.5 . . ? H31D C31A H31F 109.5 . . ? H31E C31A H31F 109.5 . . ? N3B C31B H31G 109.5 . . ? N3B C31B H31H 109.5 . . ? H31G C31B H31H 109.5 . . ? N3B C31B H31I 109.5 . . ? H31G C31B H31I 109.5 . . ? H31H C31B H31I 109.5 . . ? N3C C31C H31J 109.5 . . ? N3C C31C H31K 109.5 . . ? H31J C31C H31K 109.5 . . ? N3C C31C H31L 109.5 . . ? H31J C31C H31L 109.5 . . ? H31K C31C H31L 109.5 . . ? C43A C41A C44A 107.8(3) . . ? C43A C41A C42A 107.7(3) . . ? C44A C41A C42A 111.0(3) . . ? C43A C41A C4A 111.6(3) . . ? C44A C41A C4A 110.1(3) . . ? C42A C41A C4A 108.7(3) . . ? C44 C41 C43 109.4(3) . . ? C44 C41 C42 108.2(3) . . ? C43 C41 C42 109.0(3) . . ? C44 C41 C4 111.5(2) . . ? C43 C41 C4 110.1(3) . . ? C42 C41 C4 108.7(3) . . ? C42B C41B C43B 108.2(3) . . ? C42B C41B C44B 108.6(3) . . ? C43B C41B C44B 109.9(3) . . ? C42B C41B C4B 110.4(3) . . ? C43B C41B C4B 111.8(3) . . ? C44B C41B C4B 108.0(3) . . ? C44C C41C C4C 109.8(3) . . ? C44C C41C C43C 109.2(4) . . ? C4C C41C C43C 109.1(4) . . ? C44C C41C C42C 109.0(4) . . ? C4C C41C C42C 111.8(3) . . ? C43C C41C C42C 107.9(4) . . ? C41A C42A H42A 109.5 . . ? C41A C42A H42B 109.5 . . ? H42A C42A H42B 109.5 . . ? C41A C42A H42C 109.5 . . ? H42A C42A H42C 109.5 . . ? H42B C42A H42C 109.5 . . ? C41 C42 H42D 109.5 . . ? C41 C42 H42E 109.5 . . ? H42D C42 H42E 109.5 . . ? C41 C42 H42F 109.5 . . ? H42D C42 H42F 109.5 . . ? H42E C42 H42F 109.5 . . ? C41B C42B H42G 109.5 . . ? C41B C42B H42H 109.5 . . ? H42G C42B H42H 109.5 . . ? C41B C42B H42I 109.5 . . ? H42G C42B H42I 109.5 . . ? H42H C42B H42I 109.5 . . ? C41C C42C H42J 109.5 . . ? C41C C42C H42K 109.5 . . ? H42J C42C H42K 109.5 . . ? C41C C42C H42L 109.5 . . ? H42J C42C H42L 109.5 . . ? H42K C42C H42L 109.5 . . ? C41A C43A H43A 109.5 . . ? C41A C43A H43B 109.5 . . ? H43A C43A H43B 109.5 . . ? C41A C43A H43C 109.5 . . ? H43A C43A H43C 109.5 . . ? H43B C43A H43C 109.5 . . ? C41 C43 H43D 109.5 . . ? C41 C43 H43E 109.5 . . ? H43D C43 H43E 109.5 . . ? C41 C43 H43F 109.5 . . ? H43D C43 H43F 109.5 . . ? H43E C43 H43F 109.5 . . ? C41B C43B H43G 109.5 . . ? C41B C43B H43H 109.5 . . ? H43G C43B H43H 109.5 . . ? C41B C43B H43I 109.5 . . ? H43G C43B H43I 109.5 . . ? H43H C43B H43I 109.5 . . ? C41C C43C H43J 109.5 . . ? C41C C43C H43K 109.5 . . ? H43J C43C H43K 109.5 . . ? C41C C43C H43L 109.5 . . ? H43J C43C H43L 109.5 . . ? H43K C43C H43L 109.5 . . ? C41A C44A H44A 109.5 . . ? C41A C44A H44B 109.5 . . ? H44A C44A H44B 109.5 . . ? C41A C44A H44C 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.5 . . ? C41 C44 H44D 109.5 . . ? C41 C44 H44E 109.5 . . ? H44D C44 H44E 109.5 . . ? C41 C44 H44F 109.5 . . ? H44D C44 H44F 109.5 . . ? H44E C44 H44F 109.5 . . ? C41B C44B H44G 109.5 . . ? C41B C44B H44H 109.5 . . ? H44G C44B H44H 109.5 . . ? C41B C44B H44I 109.5 . . ? H44G C44B H44I 109.5 . . ? H44H C44B H44I 109.5 . . ? C41C C44C H44J 109.5 . . ? C41C C44C H44K 109.5 . . ? H44J C44C H44K 109.5 . . ? C41C C44C H44L 109.5 . . ? H44J C44C H44L 109.5 . . ? H44K C44C H44L 109.5 . . ? N3 C61 C6 109.0(3) . . ? N3 C61 H61A 109.9 . . ? C6 C61 H61A 109.9 . . ? N3 C61 H61B 109.9 . . ? C6 C61 H61B 109.9 . . ? H61A C61 H61B 108.3 . . ? N3A C61A C6A 110.0(3) . . ? N3A C61A H61C 109.7 . . ? C6A C61A H61C 109.7 . . ? N3A C61A H61D 109.7 . . ? C6A C61A H61D 109.7 . . ? H61C C61A H61D 108.2 . . ? C6C C61C N3C 109.7(2) . . ? C6C C61C H61E 109.7 . . ? N3C C61C H61E 109.7 . . ? C6C C61C H61F 109.7 . . ? N3C C61C H61F 109.7 . . ? H61E C61C H61F 108.2 . . ? C6B C61B N3B 110.5(3) . . ? C6B C61B H61G 109.6 . . ? N3B C61B H61G 109.6 . . ? C6B C61B H61H 109.6 . . ? N3B C61B H61H 109.6 . . ? H61G C61B H61H 108.1 . . ? C64A C63A N3A 109.0(3) . . ? C64A C63A H63A 109.9 . . ? N3A C63A H63A 109.9 . . ? C64A C63A H63B 109.9 . . ? N3A C63A H63B 109.9 . . ? H63A C63A H63B 108.3 . . ? C64 C63 N3 109.3(3) . . ? C64 C63 H63C 109.8 . . ? N3 C63 H63C 109.8 . . ? C64 C63 H63D 109.8 . . ? N3 C63 H63D 109.8 . . ? H63C C63 H63D 108.3 . . ? C64C C63C N3C 114.0(3) . . ? C64C C63C H63E 108.7 . . ? N3C C63C H63E 108.7 . . ? C64C C63C H63F 108.7 . . ? N3C C63C H63F 108.7 . . ? H63E C63C H63F 107.6 . . ? C64B C63B N3B 113.2(3) . . ? C64B C63B H63G 108.9 . . ? N3B C63B H63G 108.9 . . ? C64B C63B H63H 108.9 . . ? N3B C63B H63H 108.9 . . ? H63G C63B H63H 107.8 . . ? C63A C64A C65A 114.0(3) . . ? C63A C64A H64A 108.7 . . ? C65A C64A H64A 108.7 . . ? C63A C64A H64B 108.7 . . ? C65A C64A H64B 108.7 . . ? H64A C64A H64B 107.6 . . ? C63 C64 C65 115.4(3) . . ? C63 C64 H64C 108.4 . . ? C65 C64 H64C 108.4 . . ? C63 C64 H64D 108.4 . . ? C65 C64 H64D 108.4 . . ? H64C C64 H64D 107.5 . . ? C63C C64C C65C 112.2(3) . . ? C63C C64C H64E 109.2 . . ? C65C C64C H64E 109.2 . . ? C63C C64C H64F 109.2 . . ? C65C C64C H64F 109.2 . . ? H64E C64C H64F 107.9 . . ? C63B C64B C65B 112.9(3) . . ? C63B C64B H64G 109.0 . . ? C65B C64B H64G 109.0 . . ? C63B C64B H64H 109.0 . . ? C65B C64B H64H 109.0 . . ? H64G C64B H64H 107.8 . . ? C65 C65A C64A 109.4(3) . . ? C65 C65A H65A 109.8 . . ? C64A C65A H65A 109.8 . . ? C65 C65A H65B 109.8 . . ? C64A C65A H65B 109.8 . . ? H65A C65A H65B 108.2 . . ? C64 C65 C65A 109.2(3) . . ? C64 C65 H65C 109.8 . . ? C65A C65 H65C 109.8 . . ? C64 C65 H65D 109.8 . . ? C65A C65 H65D 109.8 . . ? H65C C65 H65D 108.3 . . ? C65B C65C C64C 116.4(3) . . ? C65B C65C H65E 108.2 . . ? C64C C65C H65E 108.2 . . ? C65B C65C H65H 108.2 . . ? C64C C65C H65H 108.2 . . ? H65E C65C H65H 107.4 . . ? C65C C65B C64B 112.8(3) . . ? C65C C65B H65F 109.0 . . ? C64B C65B H65F 109.0 . . ? C65C C65B H65G 109.0 . . ? C64B C65B H65G 109.0 . . ? H65F C65B H65G 107.8 . . ? O10 Cl1 O13 109.43(19) . . ? O10 Cl1 O12 109.5(3) . . ? O13 Cl1 O12 111.1(3) . . ? O10 Cl1 O11 109.75(17) . . ? O13 Cl1 O11 108.2(3) . . ? O12 Cl1 O11 108.9(2) . . ? O23 Cl2 O22 112.0(2) . . ? O23 Cl2 O21 108.78(18) . . ? O22 Cl2 O21 109.2(2) . . ? O23 Cl2 O20 108.8(2) . . ? O22 Cl2 O20 109.11(17) . . ? O21 Cl2 O20 108.9(2) . . ? O31 Cl3 O32 110.3(3) . . ? O31 Cl3 O30 108.0(4) . . ? O32 Cl3 O30 109.5(3) . . ? O31 Cl3 O33 110.5(3) . . ? O32 Cl3 O33 110.1(3) . . ? O30 Cl3 O33 108.4(3) . . ? O32A Cl3A O31A 108.2(7) . . ? O32A Cl3A O33A 110.6(9) . . ? O31A Cl3A O33A 108.7(8) . . ? O32A Cl3A O30A 110.6(8) . . ? O31A Cl3A O30A 109.8(7) . . ? O33A Cl3A O30A 109.0(8) . . ? O42 Cl4 O43 110.8(2) . . ? O42 Cl4 O41 109.3(2) . . ? O43 Cl4 O41 108.2(2) . . ? O42 Cl4 O40 109.53(17) . . ? O43 Cl4 O40 109.6(2) . . ? O41 Cl4 O40 109.24(17) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N3 H3B O30 0.91 2.84 3.523(4) 133.0 . N3 H3B O33A 0.91 2.92 3.487(17) 121.8 . N3A H3AB O31 0.91 2.59 3.436(6) 153.9 . N3A H3AB O30A 0.91 2.55 3.095(9) 119.3 . N3B H3BB O30 0.91 2.21 2.925(4) 134.9 . N3B H3BB O31A 0.91 2.43 3.256(11) 151.6 . N3C H3CB O33 0.91 2.17 2.910(4) 138.0 . N3C H3CB O30A 0.91 2.55 3.344(9) 145.7 . _diffrn_measured_fraction_theta_max 0.988 _diffrn_reflns_theta_full 26.55 _diffrn_measured_fraction_theta_full 0.988 _refine_diff_density_max 1.097 _refine_diff_density_min -0.807 _refine_diff_density_rms 0.072 # Attachment 'I_ESI_B92298A.cif' data_qka3 _database_code_depnum_ccdc_archive 'CCDC 753220' #TrackingRef 'I_ESI_B92298A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety '4(C88 H116 Cu2 N8 O4), 9.17(B F4), 2(C4 O), 6.83(I), 3(O)' _chemical_formula_sum 'C360 H464 B9.17 Cu8 F36.67 I6.83 N32 O21' _chemical_formula_weight 7746.63 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' B B 0.0013 0.0007 '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' F F 0.0171 0.0103 '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' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' 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 26.986(5) _cell_length_b 24.260(5) _cell_length_c 29.252(6) _cell_angle_alpha 90.00 _cell_angle_beta 95.28(3) _cell_angle_gamma 90.00 _cell_volume 19069(7) _cell_formula_units_Z 2 _cell_measurement_temperature 153(2) _cell_measurement_reflns_used 4522 _cell_measurement_theta_min 2.69 _cell_measurement_theta_max 17.86 _exptl_crystal_description plate _exptl_crystal_colour green _exptl_crystal_size_max 0.39 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.349 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 7972 _exptl_absorpt_coefficient_mu 1.069 _exptl_absorpt_correction_type multiscan _exptl_absorpt_correction_T_min 0.572 _exptl_absorpt_correction_T_max 0.951 _exptl_absorpt_process_details 'SADABS v2.10' _exptl_special_details ; ? ; _diffrn_ambient_temperature 153(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker P4' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 101654 _diffrn_reflns_av_R_equivalents 0.2308 _diffrn_reflns_av_sigmaI/netI 0.3279 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -27 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 4.08 _diffrn_reflns_theta_max 23.82 _reflns_number_total 28487 _reflns_number_gt 8970 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker XSCANS' _computing_cell_refinement 'Bruker XSCANS' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.1810P)^2^+0.0000P] 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 28487 _refine_ls_number_parameters 2177 _refine_ls_number_restraints 1460 _refine_ls_R_factor_all 0.3190 _refine_ls_R_factor_gt 0.1169 _refine_ls_wR_factor_ref 0.3937 _refine_ls_wR_factor_gt 0.2835 _refine_ls_goodness_of_fit_ref 1.011 _refine_ls_restrained_S_all 1.003 _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 I1B I 0.3503(3) 0.6382(4) 0.0875(3) 0.039(5) Uani 0.076(6) 1 d P . . I2B I -0.1510(4) 0.6728(6) 0.0852(5) 0.040(8) Uani 0.026(6) 1 d P . . I3B I 0.4781(3) 0.1745(3) 0.6937(2) 0.054(4) Uani 0.137(6) 1 d P . . I4B I -0.0379(5) 0.3435(5) 0.2129(5) 0.065(8) Uani 0.048(6) 1 d P . . I5B I 0.1947(2) 0.6628(3) 0.3638(2) 0.043(3) Uani 0.128(5) 1 d P . . B1 B 0.3503(3) 0.6382(4) 0.0875(3) 0.039(5) Uani 0.924(6) 1 d PDU . . F1 F 0.3045(3) 0.6184(4) 0.0718(3) 0.058(3) Uani 0.924(6) 1 d PDU . . F2 F 0.3435(4) 0.6674(4) 0.1281(3) 0.060(3) Uani 0.924(6) 1 d PDU . . F3 F 0.3836(4) 0.5978(5) 0.0976(4) 0.078(4) Uani 0.924(6) 1 d PDU . . F4 F 0.3652(4) 0.6754(5) 0.0569(4) 0.073(4) Uani 0.924(6) 1 d PDU . . B2 B -0.1510(4) 0.6728(6) 0.0852(5) 0.040(8) Uani 0.974(6) 1 d PDU . . F5 F -0.1118(5) 0.6421(5) 0.0947(5) 0.122(5) Uani 0.974(6) 1 d PDU . . F6 F -0.1564(5) 0.7106(6) 0.1206(5) 0.123(5) Uani 0.974(6) 1 d PDU . . F7 F -0.1932(4) 0.6458(5) 0.0761(5) 0.101(5) Uani 0.974(6) 1 d PDU . . F8 F -0.1418(6) 0.7069(7) 0.0495(5) 0.151(7) Uani 0.974(6) 1 d PDU . . B3 B 0.4781(3) 0.1745(3) 0.6937(2) 0.054(4) Uani 0.863(6) 1 d PDU . . F9 F 0.4627(4) 0.1690(5) 0.7359(4) 0.070(4) Uani 0.863(6) 1 d PDU . . F10 F 0.4510(5) 0.2165(5) 0.6711(4) 0.096(5) Uani 0.863(6) 1 d PDU . . F11 F 0.4703(5) 0.1288(5) 0.6697(4) 0.091(5) Uani 0.863(6) 1 d PDU . . F12 F 0.5279(5) 0.1900(7) 0.6987(6) 0.131(7) Uani 0.863(6) 1 d PDU . . B4 B -0.0379(5) 0.3435(5) 0.2129(5) 0.065(8) Uani 0.952(6) 1 d PDU . . F13 F -0.0706(5) 0.3021(5) 0.1963(4) 0.100(5) Uani 0.952(6) 1 d PDU . . F14 F -0.0429(6) 0.3492(6) 0.2585(5) 0.124(6) Uani 0.952(6) 1 d PDU . . F15 F 0.0077(6) 0.3313(10) 0.2066(8) 0.253(12) Uani 0.952(6) 1 d PDU . . F16 F -0.0544(9) 0.3900(7) 0.1926(7) 0.252(12) Uani 0.952(6) 1 d PDU . . B5 B 0.1947(2) 0.6628(3) 0.3638(2) 0.043(3) Uani 0.872(5) 1 d PDU . . F17 F 0.1854(7) 0.6775(8) 0.4055(5) 0.163(8) Uani 0.872(5) 1 d PDU . . F18 F 0.1787(7) 0.6079(6) 0.3584(6) 0.150(7) Uani 0.872(5) 1 d PDU . . F19 F 0.1676(8) 0.6907(9) 0.3317(7) 0.234(12) Uani 0.872(5) 1 d PDU . . F20 F 0.2429(6) 0.6635(11) 0.3576(9) 0.273(15) Uani 0.872(5) 1 d PDU . . O1D O 0.4801(4) 0.3859(4) 0.4403(3) 0.036(3) Uani 1 1 d U . . O1G O 0.4165(4) 0.1306(4) 0.4731(3) 0.030(3) Uani 1 1 d U . . O1F O 0.3549(4) 0.3866(4) 0.3734(3) 0.037(3) Uani 1 1 d U . . C1G C 0.4608(6) 0.1284(6) 0.4954(5) 0.030(4) Uani 1 1 d U . . C1E C 0.3393(6) 0.1248(7) 0.3263(6) 0.038(4) Uani 1 1 d U . . C1D C 0.4882(6) 0.3866(6) 0.4861(5) 0.030(4) Uani 1 1 d U . . O1E O 0.3826(4) 0.1292(4) 0.3481(3) 0.031(3) Uani 1 1 d U . . C1F C 0.3431(6) 0.3851(7) 0.3293(6) 0.035(4) Uani 1 1 d U . . I1 I 0.11191(5) 0.74139(6) 0.08271(5) 0.0634(5) Uani 1 1 d . . . Cu1 Cu 0.12091(8) 0.88151(9) 0.07516(7) 0.0439(6) Uani 1 1 d . . . O1 O 0.0588(3) 0.8683(4) 0.0407(3) 0.031(3) Uani 1 1 d U . . O1B O 0.1812(4) 0.8668(4) 0.1123(4) 0.040(3) Uani 1 1 d U . . O1C O 0.0782(4) 0.6112(5) 0.0102(4) 0.044(3) Uani 1 1 d U . . O1A O 0.1138(4) 0.6097(4) 0.1370(4) 0.039(3) Uani 1 1 d U . . C1C C 0.0338(6) 0.6154(7) -0.0104(6) 0.040(5) Uani 1 1 d U . . C1A C 0.1589(6) 0.6060(7) 0.1583(6) 0.037(4) Uani 1 1 d U . . C1 C 0.0492(6) 0.8703(7) -0.0047(6) 0.035(4) Uani 1 1 d U . . C1B C 0.1875(6) 0.8738(7) 0.1561(6) 0.040(5) Uani 1 1 d U . . I2 I 0.40719(5) 0.26113(6) 0.41375(5) 0.0556(4) Uani 1 1 d . . . N2E N 0.3309(5) 0.0891(5) 0.4224(4) 0.033(3) Uani 1 1 d U . . N2D N 0.3850(5) 0.4298(6) 0.4588(4) 0.039(4) Uani 1 1 d U . . C2E C 0.2943(6) 0.1084(7) 0.3449(6) 0.037(4) Uani 1 1 d U . . N2G N 0.4652(4) 0.0807(5) 0.4022(4) 0.033(3) Uani 1 1 d U . . C2G C 0.5043(5) 0.1074(6) 0.4773(5) 0.028(4) Uani 1 1 d U . . N2F N 0.4521(5) 0.4099(5) 0.3480(5) 0.039(4) Uani 1 1 d U . . C2D C 0.4537(6) 0.4042(7) 0.5161(6) 0.045(5) Uani 1 1 d U . . C2F C 0.3775(6) 0.3977(6) 0.2958(6) 0.034(4) Uani 1 1 d U . . Cu2 Cu 0.09578(7) 0.59536(9) 0.07395(7) 0.0416(6) Uani 1 1 d . . . N2C N 0.0252(5) 0.5763(5) 0.0840(5) 0.035(4) Uani 1 1 d U . . C2C C -0.0113(6) 0.6052(7) 0.0099(6) 0.036(4) Uani 1 1 d U . . N2A N 0.1627(4) 0.5675(5) 0.0613(5) 0.037(4) Uani 1 1 d U . . N2B N 0.0856(5) 0.9121(6) 0.1258(5) 0.046(4) Uani 1 1 d U . . C2 C 0.0838(5) 0.8822(6) -0.0356(5) 0.030(4) Uani 1 1 d U . . N2 N 0.1560(5) 0.9008(6) 0.0201(5) 0.051(4) Uani 1 1 d U . . C2A C 0.2002(6) 0.5862(7) 0.1379(6) 0.040(5) Uani 1 1 d U . . C2B C 0.1553(7) 0.8938(8) 0.1849(7) 0.052(5) Uani 1 1 d U . . Cu3 Cu 0.41873(7) 0.39877(9) 0.40481(7) 0.0399(6) Uani 1 1 d . . . N3G N 0.4015(5) 0.2207(6) 0.5402(5) 0.040(4) Uani 1 1 d U . . H3G H 0.4017 0.2171 0.5093 0.047 Uiso 1 1 calc R . . C3F C 0.3598(6) 0.3960(7) 0.2484(6) 0.041(5) Uani 1 1 d U . . H3FA H 0.3820 0.4054 0.2272 0.049 Uiso 1 1 calc R . . N3E N 0.4053(5) 0.1994(6) 0.2793(5) 0.046(4) Uani 1 1 d U . . H3E H 0.4037 0.1957 0.3101 0.055 Uiso 1 1 calc R . . N3D N 0.5458(5) 0.2974(6) 0.4440(4) 0.038(4) Uani 1 1 d U . . H3D H 0.5136 0.3067 0.4354 0.045 Uiso 1 1 calc R . . C3D C 0.4680(6) 0.4030(7) 0.5640(6) 0.042(5) Uani 1 1 d U . . H3DA H 0.4458 0.4167 0.5838 0.050 Uiso 1 1 calc R . . N3F N 0.2733(5) 0.3121(6) 0.3758(5) 0.045(4) Uani 1 1 d U . . H3F H 0.3064 0.3150 0.3846 0.053 Uiso 1 1 calc R . . C3G C 0.5505(6) 0.1100(6) 0.5049(6) 0.034(4) Uani 1 1 d U . . H3GA H 0.5788 0.0969 0.4925 0.041 Uiso 1 1 calc R . . C3E C 0.2504(8) 0.1049(8) 0.3181(7) 0.068(6) Uani 1 1 d U . . H3EA H 0.2223 0.0934 0.3317 0.081 Uiso 1 1 calc R . . N3A N 0.1057(5) 0.7004(6) 0.2053(5) 0.044(4) Uani 1 1 d U . . H3AB H 0.1066 0.6983 0.1744 0.053 Uiso 1 1 calc R . . N3C N 0.1068(5) 0.6839(6) -0.0581(5) 0.055(4) Uani 1 1 d U . . H3C H 0.1061 0.6791 -0.0273 0.066 Uiso 1 1 calc R . . C3B C 0.1691(7) 0.8991(8) 0.2331(7) 0.065(6) Uani 1 1 d U . . H3BA H 0.1461 0.9130 0.2519 0.078 Uiso 1 1 calc R . . N3 N -0.0212(5) 0.7975(6) 0.0421(5) 0.041(4) Uani 1 1 d U . . H3 H 0.0118 0.8015 0.0510 0.049 Uiso 1 1 calc R . . N3B N 0.2516(6) 0.7886(7) 0.1219(6) 0.067(5) Uani 1 1 d U . . H3B H 0.2196 0.7965 0.1115 0.080 Uiso 1 1 calc R . . C3A C 0.2481(6) 0.5825(7) 0.1665(6) 0.045(5) Uani 1 1 d U . . H3AA H 0.2756 0.5685 0.1533 0.054 Uiso 1 1 calc R . . C3 C 0.0683(6) 0.8835(7) -0.0835(6) 0.041(5) Uani 1 1 d U . . H3A H 0.0912 0.8928 -0.1041 0.049 Uiso 1 1 calc R . . C3C C -0.0569(7) 0.6160(7) -0.0151(6) 0.051(5) Uani 1 1 d U . . H3CA H -0.0859 0.6117 -0.0006 0.061 Uiso 1 1 calc R . . I3 I 0.3310(2) 0.1187(3) 0.11926(19) 0.148(2) Uani 0.40 1 d P A 1 I4 I 0.1548(3) 0.0955(5) 0.0611(3) 0.238(6) Uani 0.35 1 d P B 2 I5 I 0.2415(7) 0.1095(6) 0.0924(5) 0.268(9) Uani 0.25 1 d P C 3 Cu4 Cu 0.39964(7) 0.11264(9) 0.41095(6) 0.0326(6) Uani 1 1 d . . . C4D C 0.5107(6) 0.3837(7) 0.5819(6) 0.038(4) Uani 1 1 d U . . C4G C 0.5555(6) 0.1306(7) 0.5484(6) 0.035(4) Uani 1 1 d U . . C4F C 0.3129(6) 0.3818(6) 0.2319(5) 0.031(4) Uani 1 1 d U . . C4E C 0.2453(8) 0.1176(9) 0.2720(8) 0.070(6) Uani 1 1 d U . . C4A C 0.2541(6) 0.5987(7) 0.2119(6) 0.049(5) Uani 1 1 d U . . C4B C 0.2164(9) 0.8838(9) 0.2528(9) 0.081(7) Uani 1 1 d U . . C4 C 0.0203(6) 0.8714(7) -0.0999(6) 0.041(5) Uani 1 1 d U . . C4C C -0.0605(6) 0.6326(7) -0.0598(6) 0.046(5) Uani 1 1 d U . . C5G C 0.5111(5) 0.1489(6) 0.5667(5) 0.030(4) Uani 1 1 d U . . H5GA H 0.5131 0.1616 0.5969 0.036 Uiso 1 1 calc R . . C5D C 0.5448(7) 0.3649(7) 0.5517(6) 0.049(5) Uani 1 1 d U . . H5DA H 0.5753 0.3510 0.5638 0.058 Uiso 1 1 calc R . . C5E C 0.2891(8) 0.1308(8) 0.2505(8) 0.075(7) Uani 1 1 d U . . H5EA H 0.2874 0.1369 0.2190 0.090 Uiso 1 1 calc R . . C5F C 0.2779(6) 0.3712(7) 0.2661(6) 0.044(5) Uani 1 1 d U . . H5FA H 0.2450 0.3626 0.2565 0.053 Uiso 1 1 calc R . . C5A C 0.2118(7) 0.6196(7) 0.2313(7) 0.053(5) Uani 1 1 d U . . H5AA H 0.2150 0.6310 0.2618 0.064 Uiso 1 1 calc R . . C5 C -0.0129(6) 0.8588(6) -0.0669(5) 0.032(4) Uani 1 1 d U . . H5A H -0.0458 0.8512 -0.0772 0.039 Uiso 1 1 calc R . . C5C C -0.0152(6) 0.6407(7) -0.0813(7) 0.050(5) Uani 1 1 d U . . H5CA H -0.0168 0.6522 -0.1117 0.060 Uiso 1 1 calc R . . C5B C 0.2462(8) 0.8649(8) 0.2240(8) 0.072(6) Uani 1 1 d U . . H5BA H 0.2779 0.8550 0.2366 0.086 Uiso 1 1 calc R . . C6G C 0.4650(5) 0.1487(6) 0.5413(5) 0.029(4) Uani 1 1 d U . . C6D C 0.5342(6) 0.3665(7) 0.5039(6) 0.045(5) Uani 1 1 d U . . C6F C 0.2932(6) 0.3736(7) 0.3132(6) 0.043(5) Uani 1 1 d U . . C6E C 0.3360(6) 0.1344(7) 0.2782(6) 0.039(4) Uani 1 1 d U . . C6 C 0.0003(5) 0.8572(6) -0.0207(5) 0.028(4) Uani 1 1 d U . . C6A C 0.1648(6) 0.6238(7) 0.2057(6) 0.040(4) Uani 1 1 d U . . C6B C 0.2367(8) 0.8573(8) 0.1756(7) 0.064(6) Uani 1 1 d U . . C6C C 0.0299(6) 0.6317(7) -0.0579(6) 0.048(5) Uani 1 1 d U . . C21F C 0.4278(5) 0.4106(6) 0.3068(6) 0.031(4) Uani 1 1 d U . . H21E H 0.4458 0.4206 0.2826 0.037 Uiso 1 1 calc R . . C21G C 0.5027(6) 0.0811(7) 0.4320(6) 0.041(5) Uani 1 1 d U . . H21F H 0.5313 0.0632 0.4245 0.049 Uiso 1 1 calc R . . C21E C 0.2941(6) 0.0913(6) 0.3924(6) 0.034(4) Uani 1 1 d U . . H21G H 0.2635 0.0808 0.4018 0.041 Uiso 1 1 calc R . . C21D C 0.4071(6) 0.4269(7) 0.5002(6) 0.047(5) Uani 1 1 d U . . H21H H 0.3893 0.4421 0.5229 0.056 Uiso 1 1 calc R . . C21A C 0.2002(6) 0.5682(7) 0.0925(6) 0.040(5) Uani 1 1 d U . . H21A H 0.2303 0.5553 0.0837 0.047 Uiso 1 1 calc R . . C21C C -0.0128(6) 0.5841(7) 0.0540(6) 0.040(5) Uani 1 1 d U . . H21B H -0.0439 0.5747 0.0629 0.047 Uiso 1 1 calc R . . C21 C 0.1350(6) 0.8973(7) -0.0224(6) 0.045(5) Uani 1 1 d U . . H21C H 0.1549 0.9052 -0.0459 0.054 Uiso 1 1 calc R . . C21B C 0.1053(6) 0.9149(7) 0.1682(6) 0.046(5) Uani 1 1 d U . . H21D H 0.0866 0.9315 0.1895 0.055 Uiso 1 1 calc R . . C23G C 0.4724(6) 0.0509(7) 0.3603(6) 0.037(4) Uani 1 1 d U . . C23E C 0.3223(5) 0.0660(6) 0.4669(5) 0.026(4) Uani 1 1 d U . . C23D C 0.3370(6) 0.4513(7) 0.4500(6) 0.044(5) Uani 1 1 d U . . C23F C 0.5059(6) 0.4210(7) 0.3481(6) 0.036(4) Uani 1 1 d U . . C23A C 0.1712(6) 0.5468(6) 0.0179(6) 0.032(4) Uani 1 1 d U . . C23B C 0.0381(7) 0.9342(8) 0.1179(7) 0.054(5) Uani 1 1 d U . . C23 C 0.2088(6) 0.9157(7) 0.0245(6) 0.042(5) Uani 1 1 d U . . C23C C 0.0157(7) 0.5505(7) 0.1270(6) 0.048(5) Uani 1 1 d U . . C24D C 0.2987(6) 0.4328(7) 0.4755(6) 0.043(5) Uani 1 1 d U . . H24E H 0.3057 0.4072 0.4989 0.051 Uiso 1 1 calc R . . C24E C 0.2807(6) 0.0787(7) 0.4885(6) 0.036(4) Uani 1 1 d U . . H24F H 0.2564 0.1018 0.4744 0.043 Uiso 1 1 calc R . . C24G C 0.5190(7) 0.0488(8) 0.3410(6) 0.054(5) Uani 1 1 d U . . H24G H 0.5469 0.0658 0.3557 0.065 Uiso 1 1 calc R . . C24F C 0.5323(6) 0.3935(7) 0.3163(6) 0.040(5) Uani 1 1 d U . . H24H H 0.5165 0.3683 0.2959 0.048 Uiso 1 1 calc R . . C24A C 0.1375(6) 0.5099(7) -0.0055(6) 0.044(5) Uani 1 1 d U . . H24A H 0.1092 0.4991 0.0081 0.052 Uiso 1 1 calc R . . C24B C 0.0031(7) 0.9227(8) 0.1455(7) 0.065(6) Uani 1 1 d U . . H24B H 0.0113 0.9017 0.1718 0.079 Uiso 1 1 calc R . . C24 C 0.2404(7) 0.8939(8) -0.0034(7) 0.055(5) Uani 1 1 d U . . H24C H 0.2294 0.8686 -0.0259 0.066 Uiso 1 1 calc R . . C24C C -0.0276(7) 0.5657(8) 0.1492(7) 0.066(6) Uani 1 1 d U . . H24D H -0.0489 0.5937 0.1380 0.079 Uiso 1 1 calc R . . C25F C 0.5842(6) 0.4049(7) 0.3160(6) 0.046(5) Uani 1 1 d U . . H25E H 0.6027 0.3870 0.2952 0.055 Uiso 1 1 calc R . . C25E C 0.2753(6) 0.0565(7) 0.5317(6) 0.043(5) Uani 1 1 d U . . H25F H 0.2470 0.0647 0.5464 0.052 Uiso 1 1 calc R . . C25D C 0.2503(7) 0.4524(8) 0.4661(7) 0.059(6) Uani 1 1 d U . . H25G H 0.2249 0.4401 0.4829 0.070 Uiso 1 1 calc R . . C25G C 0.5218(7) 0.0208(7) 0.2997(6) 0.053(5) Uani 1 1 d U . . H25H H 0.5523 0.0182 0.2875 0.063 Uiso 1 1 calc R . . C25A C 0.1454(6) 0.4899(7) -0.0469(6) 0.047(5) Uani 1 1 d U . . H25A H 0.1223 0.4658 -0.0616 0.057 Uiso 1 1 calc R . . C25 C 0.2913(7) 0.9103(8) 0.0024(7) 0.067(6) Uani 1 1 d U . . H25B H 0.3136 0.8969 -0.0174 0.081 Uiso 1 1 calc R . . C25C C -0.0359(8) 0.5349(9) 0.1901(7) 0.072(6) Uani 1 1 d U . . H25C H -0.0647 0.5422 0.2042 0.087 Uiso 1 1 calc R . . C25B C -0.0467(9) 0.9419(9) 0.1359(8) 0.086(7) Uani 1 1 d U . . H25D H -0.0717 0.9330 0.1545 0.104 Uiso 1 1 calc R . . C26E C 0.3099(6) 0.0241(7) 0.5522(6) 0.038(4) Uani 1 1 d U . . H26E H 0.3055 0.0104 0.5812 0.046 Uiso 1 1 calc R . . C26G C 0.4824(7) -0.0022(7) 0.2774(6) 0.050(5) Uani 1 1 d U . . H26F H 0.4856 -0.0191 0.2493 0.060 Uiso 1 1 calc R . . C26F C 0.6066(7) 0.4422(7) 0.3461(6) 0.053(5) Uani 1 1 d U . . H26G H 0.6404 0.4494 0.3459 0.063 Uiso 1 1 calc R . . C26D C 0.2411(7) 0.4904(7) 0.4315(6) 0.050(5) Uani 1 1 d U . . H26H H 0.2092 0.5045 0.4249 0.060 Uiso 1 1 calc R . . C26A C 0.1882(6) 0.5049(7) -0.0688(6) 0.046(5) Uani 1 1 d U . . H26A H 0.1930 0.4913 -0.0978 0.055 Uiso 1 1 calc R . . C26 C 0.3072(8) 0.9449(9) 0.0360(8) 0.076(7) Uani 1 1 d U . . H26B H 0.3408 0.9540 0.0402 0.091 Uiso 1 1 calc R . . C26C C -0.0054(9) 0.4975(9) 0.2083(8) 0.082(7) Uani 1 1 d U . . H26C H -0.0118 0.4795 0.2352 0.099 Uiso 1 1 calc R . . C26B C -0.0560(9) 0.9757(9) 0.0961(8) 0.085(7) Uani 1 1 d U . . H26D H -0.0880 0.9890 0.0885 0.101 Uiso 1 1 calc R . . C27E C 0.3513(6) 0.0100(7) 0.5325(6) 0.040(5) Uani 1 1 d U . . H27E H 0.3746 -0.0141 0.5469 0.048 Uiso 1 1 calc R . . C27G C 0.4368(7) -0.0018(7) 0.2948(6) 0.051(5) Uani 1 1 d U . . H27F H 0.4095 -0.0187 0.2788 0.062 Uiso 1 1 calc R . . C27D C 0.2793(6) 0.5075(7) 0.4065(6) 0.049(5) Uani 1 1 d U . . H27G H 0.2724 0.5329 0.3830 0.058 Uiso 1 1 calc R . . C27F C 0.5797(6) 0.4685(7) 0.3761(6) 0.048(5) Uani 1 1 d U . . H27H H 0.5953 0.4942 0.3963 0.058 Uiso 1 1 calc R . . C27A C 0.2224(6) 0.5398(7) -0.0467(6) 0.040(5) Uani 1 1 d U . . H27A H 0.2510 0.5495 -0.0603 0.048 Uiso 1 1 calc R . . C27B C -0.0202(7) 0.9887(8) 0.0697(7) 0.055(5) Uani 1 1 d U . . H27B H -0.0274 1.0115 0.0444 0.066 Uiso 1 1 calc R . . C27C C 0.0362(9) 0.4853(10) 0.1869(8) 0.088(8) Uani 1 1 d U . . H27C H 0.0575 0.4579 0.1992 0.106 Uiso 1 1 calc R . . C27 C 0.2754(8) 0.9668(9) 0.0641(7) 0.069(6) Uani 1 1 d U . . H27D H 0.2869 0.9924 0.0863 0.082 Uiso 1 1 calc R . . C28E C 0.3583(6) 0.0333(6) 0.4891(5) 0.032(4) Uani 1 1 d U . . H28E H 0.3875 0.0263 0.4755 0.039 Uiso 1 1 calc R . . C28G C 0.4316(6) 0.0241(7) 0.3363(6) 0.040(5) Uani 1 1 d U . . H28F H 0.4009 0.0239 0.3484 0.048 Uiso 1 1 calc R . . C28D C 0.3271(6) 0.4885(7) 0.4151(6) 0.041(5) Uani 1 1 d U . . H28G H 0.3521 0.5006 0.3977 0.049 Uiso 1 1 calc R . . C28F C 0.5294(6) 0.4579(7) 0.3776(6) 0.045(5) Uani 1 1 d U . . H28H H 0.5117 0.4761 0.3988 0.054 Uiso 1 1 calc R . . C28C C 0.0479(8) 0.5126(9) 0.1472(7) 0.070(6) Uani 1 1 d U . . H28A H 0.0776 0.5049 0.1346 0.084 Uiso 1 1 calc R . . C28A C 0.2140(5) 0.5610(6) -0.0030(5) 0.031(4) Uani 1 1 d U . . H28B H 0.2371 0.5848 0.0120 0.037 Uiso 1 1 calc R . . C28B C 0.0277(7) 0.9685(7) 0.0794(6) 0.051(5) Uani 1 1 d U . . H28C H 0.0526 0.9775 0.0607 0.062 Uiso 1 1 calc R . . C28 C 0.2254(7) 0.9514(8) 0.0601(7) 0.058(6) Uani 1 1 d U . . H28D H 0.2038 0.9646 0.0805 0.069 Uiso 1 1 calc R . . C31D C 0.5448(6) 0.2469(7) 0.4746(6) 0.049(5) Uani 1 1 d U . . H31M H 0.5288 0.2170 0.4575 0.074 Uiso 1 1 calc R . . H31N H 0.5267 0.2552 0.5005 0.074 Uiso 1 1 calc R . . H31O H 0.5782 0.2365 0.4851 0.074 Uiso 1 1 calc R . . C31E C 0.3754(7) 0.2516(8) 0.2650(7) 0.067(6) Uani 1 1 d U . . H31P H 0.3411 0.2461 0.2700 0.101 Uiso 1 1 calc R . . H31Q H 0.3781 0.2590 0.2331 0.101 Uiso 1 1 calc R . . H31R H 0.3884 0.2823 0.2831 0.101 Uiso 1 1 calc R . . C31F C 0.2658(7) 0.2611(8) 0.3476(7) 0.058(6) Uani 1 1 d U . . H31S H 0.2828 0.2646 0.3203 0.087 Uiso 1 1 calc R . . H31T H 0.2309 0.2557 0.3392 0.087 Uiso 1 1 calc R . . H31U H 0.2789 0.2300 0.3651 0.087 Uiso 1 1 calc R . . C31G C 0.4371(6) 0.2659(7) 0.5542(6) 0.038(4) Uani 1 1 d U . . H31V H 0.4258 0.2995 0.5395 0.057 Uiso 1 1 calc R . . H31W H 0.4694 0.2567 0.5451 0.057 Uiso 1 1 calc R . . H31X H 0.4391 0.2704 0.5869 0.057 Uiso 1 1 calc R . . C31B C 0.2500(7) 0.7384(8) 0.1515(7) 0.070(6) Uani 1 1 d U . . H31A H 0.2319 0.7466 0.1774 0.105 Uiso 1 1 calc R . . H31B H 0.2833 0.7276 0.1620 0.105 Uiso 1 1 calc R . . H31C H 0.2338 0.7090 0.1340 0.105 Uiso 1 1 calc R . . C31C C 0.0835(8) 0.7402(9) -0.0701(8) 0.083(7) Uani 1 1 d U . . H31D H 0.0493 0.7400 -0.0636 0.124 Uiso 1 1 calc R . . H31E H 0.0854 0.7476 -0.1021 0.124 Uiso 1 1 calc R . . H31F H 0.1012 0.7682 -0.0521 0.124 Uiso 1 1 calc R . . C31 C -0.0269(7) 0.7435(7) 0.0153(6) 0.053(5) Uani 1 1 d U . . H31G H -0.0096 0.7462 -0.0118 0.079 Uiso 1 1 calc R . . H31H H -0.0615 0.7366 0.0068 0.079 Uiso 1 1 calc R . . H31I H -0.0132 0.7138 0.0341 0.079 Uiso 1 1 calc R . . C31A C 0.1436(7) 0.7446(7) 0.2238(7) 0.056(5) Uani 1 1 d U . . H31J H 0.1763 0.7342 0.2165 0.084 Uiso 1 1 calc R . . H31K H 0.1433 0.7475 0.2565 0.084 Uiso 1 1 calc R . . H31L H 0.1348 0.7795 0.2099 0.084 Uiso 1 1 calc R . . C41G C 0.6046(6) 0.1358(7) 0.5779(6) 0.036(4) Uani 1 1 d U . . C41F C 0.2918(7) 0.3796(8) 0.1817(6) 0.052(5) Uani 1 1 d U . . C41D C 0.5285(6) 0.3807(7) 0.6341(6) 0.038(4) Uani 1 1 d U . . C41E C 0.1944(9) 0.1116(11) 0.2392(9) 0.089(8) Uani 1 1 d U . . C41 C 0.0025(6) 0.8728(7) -0.1505(6) 0.045(5) Uani 1 1 d U . . C41A C 0.3028(6) 0.5927(7) 0.2422(6) 0.041(5) Uani 1 1 d U . . C41C C -0.1104(7) 0.6510(8) -0.0886(7) 0.053(5) Uani 1 1 d U . . C41B C 0.2283(10) 0.8883(11) 0.3068(9) 0.097(8) Uani 1 1 d U . . C42F C 0.3354(6) 0.3899(7) 0.1504(6) 0.052(5) Uani 1 1 d U . . H42M H 0.3494 0.4257 0.1568 0.079 Uiso 1 1 calc R . . H42N H 0.3226 0.3879 0.1187 0.079 Uiso 1 1 calc R . . H42O H 0.3606 0.3623 0.1567 0.079 Uiso 1 1 calc R . . C42D C 0.4835(6) 0.3945(7) 0.6631(6) 0.049(5) Uani 1 1 d U . . H42P H 0.4941 0.3914 0.6952 0.074 Uiso 1 1 calc R . . H42Q H 0.4568 0.3690 0.6553 0.074 Uiso 1 1 calc R . . H42R H 0.4721 0.4313 0.6564 0.074 Uiso 1 1 calc R . . C42G C 0.6483(6) 0.1148(7) 0.5527(6) 0.053(5) Uani 1 1 d U . . H42S H 0.6514 0.1371 0.5260 0.080 Uiso 1 1 calc R . . H42T H 0.6424 0.0772 0.5436 0.080 Uiso 1 1 calc R . . H42U H 0.6785 0.1171 0.5727 0.080 Uiso 1 1 calc R . . C42 C -0.0397(7) 0.9144(8) -0.1607(7) 0.071(6) Uani 1 1 d U . . H42A H -0.0667 0.9056 -0.1427 0.107 Uiso 1 1 calc R . . H42B H -0.0512 0.9129 -0.1927 0.107 Uiso 1 1 calc R . . H42C H -0.0278 0.9509 -0.1531 0.107 Uiso 1 1 calc R . . C42A C 0.3436(7) 0.5695(8) 0.2170(7) 0.062(6) Uani 1 1 d U . . H42D H 0.3736 0.5673 0.2373 0.094 Uiso 1 1 calc R . . H42E H 0.3490 0.5929 0.1915 0.094 Uiso 1 1 calc R . . H42F H 0.3344 0.5333 0.2060 0.094 Uiso 1 1 calc R . . C42B C 0.2632(11) 0.9348(12) 0.3148(10) 0.139(11) Uani 1 1 d U . . H42G H 0.2701 0.9406 0.3472 0.209 Uiso 1 1 calc R . . H42H H 0.2486 0.9675 0.3008 0.209 Uiso 1 1 calc R . . H42I H 0.2936 0.9265 0.3016 0.209 Uiso 1 1 calc R . . C42C C -0.1116(10) 0.7110(12) -0.0958(10) 0.132(11) Uani 1 1 d U . . H42J H -0.1425 0.7212 -0.1125 0.198 Uiso 1 1 calc R . . H42K H -0.0845 0.7216 -0.1130 0.198 Uiso 1 1 calc R . . H42L H -0.1085 0.7294 -0.0666 0.198 Uiso 1 1 calc R . . C42E C 0.2011(9) 0.0643(11) 0.2072(9) 0.116(10) Uani 1 1 d U . . H42V H 0.1709 0.0587 0.1878 0.174 Uiso 1 1 calc R . . H42W H 0.2090 0.0315 0.2248 0.174 Uiso 1 1 calc R . . H42X H 0.2277 0.0725 0.1887 0.174 Uiso 1 1 calc R . . C43F C 0.2705(7) 0.3220(8) 0.1705(7) 0.063(6) Uani 1 1 d U . . H43M H 0.2431 0.3151 0.1885 0.095 Uiso 1 1 calc R . . H43N H 0.2959 0.2948 0.1777 0.095 Uiso 1 1 calc R . . H43O H 0.2592 0.3200 0.1385 0.095 Uiso 1 1 calc R . . C43D C 0.5705(7) 0.4228(8) 0.6459(7) 0.063(6) Uani 1 1 d U . . H43P H 0.5820 0.4198 0.6778 0.095 Uiso 1 1 calc R . . H43Q H 0.5581 0.4593 0.6395 0.095 Uiso 1 1 calc R . . H43R H 0.5976 0.4154 0.6277 0.095 Uiso 1 1 calc R . . C43G C 0.6132(7) 0.1930(7) 0.5920(6) 0.055(5) Uani 1 1 d U . . H43S H 0.6152 0.2156 0.5654 0.082 Uiso 1 1 calc R . . H43T H 0.6438 0.1955 0.6114 0.082 Uiso 1 1 calc R . . H43U H 0.5862 0.2054 0.6086 0.082 Uiso 1 1 calc R . . C43E C 0.1505(11) 0.1111(13) 0.2704(11) 0.155(13) Uani 1 1 d U . . H43V H 0.1196 0.1068 0.2518 0.232 Uiso 1 1 calc R . . H43W H 0.1502 0.1452 0.2870 0.232 Uiso 1 1 calc R . . H43X H 0.1548 0.0810 0.2917 0.232 Uiso 1 1 calc R . . C43 C -0.0150(8) 0.8154(9) -0.1658(8) 0.085(7) Uani 1 1 d U . . H43A H -0.0408 0.8034 -0.1477 0.128 Uiso 1 1 calc R . . H43B H 0.0124 0.7901 -0.1620 0.128 Uiso 1 1 calc R . . H43C H -0.0276 0.8164 -0.1976 0.128 Uiso 1 1 calc R . . C43A C 0.3175(7) 0.6520(8) 0.2584(7) 0.066(6) Uani 1 1 d U . . H43D H 0.3479 0.6507 0.2782 0.099 Uiso 1 1 calc R . . H43E H 0.2915 0.6673 0.2748 0.099 Uiso 1 1 calc R . . H43F H 0.3222 0.6745 0.2321 0.099 Uiso 1 1 calc R . . C43B C 0.2479(10) 0.8350(11) 0.3247(9) 0.117(10) Uani 1 1 d U . . H43G H 0.2561 0.8378 0.3572 0.176 Uiso 1 1 calc R . . H43H H 0.2771 0.8256 0.3101 0.176 Uiso 1 1 calc R . . H43I H 0.2231 0.8070 0.3184 0.176 Uiso 1 1 calc R . . C43C C -0.1143(11) 0.6201(12) -0.1334(10) 0.141(12) Uani 1 1 d U . . H43J H -0.1449 0.6296 -0.1509 0.212 Uiso 1 1 calc R . . H43K H -0.1136 0.5812 -0.1274 0.212 Uiso 1 1 calc R . . H43L H -0.0868 0.6299 -0.1504 0.212 Uiso 1 1 calc R . . C44D C 0.5462(7) 0.3241(8) 0.6469(7) 0.068(6) Uani 1 1 d U . . H44M H 0.5569 0.3230 0.6792 0.101 Uiso 1 1 calc R . . H44N H 0.5735 0.3145 0.6297 0.101 Uiso 1 1 calc R . . H44O H 0.5195 0.2982 0.6403 0.101 Uiso 1 1 calc R . . C44F C 0.2532(6) 0.4248(7) 0.1710(6) 0.050(5) Uani 1 1 d U . . H44P H 0.2680 0.4601 0.1784 0.075 Uiso 1 1 calc R . . H44Q H 0.2255 0.4191 0.1888 0.075 Uiso 1 1 calc R . . H44R H 0.2418 0.4238 0.1389 0.075 Uiso 1 1 calc R . . C44G C 0.6023(8) 0.0995(9) 0.6215(7) 0.084(7) Uani 1 1 d U . . H44S H 0.5751 0.1114 0.6381 0.127 Uiso 1 1 calc R . . H44T H 0.6329 0.1030 0.6408 0.127 Uiso 1 1 calc R . . H44U H 0.5974 0.0616 0.6126 0.127 Uiso 1 1 calc R . . C44E C 0.1862(10) 0.1637(12) 0.2133(10) 0.127(10) Uani 1 1 d U . . H44V H 0.1545 0.1624 0.1954 0.190 Uiso 1 1 calc R . . H44W H 0.2121 0.1686 0.1932 0.190 Uiso 1 1 calc R . . H44X H 0.1866 0.1940 0.2344 0.190 Uiso 1 1 calc R . . C44A C 0.2940(7) 0.5576(8) 0.2841(6) 0.063(6) Uani 1 1 d U . . H44A H 0.3243 0.5554 0.3040 0.095 Uiso 1 1 calc R . . H44B H 0.2839 0.5212 0.2743 0.095 Uiso 1 1 calc R . . H44C H 0.2684 0.5741 0.3002 0.095 Uiso 1 1 calc R . . C44 C 0.0438(7) 0.8887(9) -0.1801(7) 0.079(7) Uani 1 1 d U . . H44D H 0.0310 0.8888 -0.2119 0.118 Uiso 1 1 calc R . . H44E H 0.0705 0.8625 -0.1756 0.118 Uiso 1 1 calc R . . H44F H 0.0560 0.9248 -0.1716 0.118 Uiso 1 1 calc R . . C44B C 0.1811(11) 0.9043(12) 0.3325(10) 0.133(11) Uani 1 1 d U . . H44G H 0.1906 0.9071 0.3649 0.199 Uiso 1 1 calc R . . H44H H 0.1560 0.8764 0.3270 0.199 Uiso 1 1 calc R . . H44I H 0.1682 0.9390 0.3212 0.199 Uiso 1 1 calc R . . C44C C -0.1557(9) 0.6333(11) -0.0610(9) 0.110(9) Uani 1 1 d U . . H44J H -0.1864 0.6433 -0.0783 0.165 Uiso 1 1 calc R . . H44K H -0.1533 0.6517 -0.0319 0.165 Uiso 1 1 calc R . . H44L H -0.1549 0.5942 -0.0563 0.165 Uiso 1 1 calc R . . C61G C 0.4178(6) 0.1663(7) 0.5603(6) 0.038(4) Uani 1 1 d U . . H61I H 0.3921 0.1390 0.5530 0.045 Uiso 1 1 calc R . . H61J H 0.4232 0.1694 0.5935 0.045 Uiso 1 1 calc R . . C61F C 0.2581(6) 0.3628(7) 0.3490(6) 0.043(5) Uani 1 1 d U . . H61K H 0.2580 0.3941 0.3696 0.052 Uiso 1 1 calc R . . H61L H 0.2246 0.3582 0.3343 0.052 Uiso 1 1 calc R . . C61E C 0.3827(6) 0.1502(7) 0.2586(6) 0.049(5) Uani 1 1 d U . . H61M H 0.4062 0.1200 0.2628 0.059 Uiso 1 1 calc R . . H61N H 0.3756 0.1563 0.2259 0.059 Uiso 1 1 calc R . . C61D C 0.5694(6) 0.3459(7) 0.4700(6) 0.046(5) Uani 1 1 d U . . H61O H 0.5760 0.3751 0.4487 0.055 Uiso 1 1 calc R . . H61P H 0.6008 0.3348 0.4862 0.055 Uiso 1 1 calc R . . C61C C 0.0796(7) 0.6389(9) -0.0802(7) 0.069(6) Uani 1 1 d U . . H61A H 0.0990 0.6053 -0.0767 0.082 Uiso 1 1 calc R . . H61B H 0.0728 0.6465 -0.1128 0.082 Uiso 1 1 calc R . . C61 C -0.0359(6) 0.8450(7) 0.0127(6) 0.042(5) Uani 1 1 d U . . H61C H -0.0393 0.8772 0.0320 0.050 Uiso 1 1 calc R . . H61D H -0.0681 0.8377 -0.0037 0.050 Uiso 1 1 calc R . . C61B C 0.2709(8) 0.8362(9) 0.1459(8) 0.078(7) Uani 1 1 d U . . H61E H 0.3019 0.8267 0.1637 0.093 Uiso 1 1 calc R . . H61F H 0.2781 0.8643 0.1239 0.093 Uiso 1 1 calc R . . C61A C 0.1188(6) 0.6440(7) 0.2254(6) 0.049(5) Uani 1 1 d U . . H61G H 0.1246 0.6465 0.2586 0.058 Uiso 1 1 calc R . . H61H H 0.0915 0.6186 0.2179 0.058 Uiso 1 1 calc R . . C63F C 0.2468(7) 0.3070(8) 0.4187(7) 0.058(6) Uani 1 1 d U . . H63I H 0.2508 0.3411 0.4359 0.070 Uiso 1 1 calc R . . H63J H 0.2115 0.3019 0.4101 0.070 Uiso 1 1 calc R . . C63E C 0.4598(6) 0.2103(7) 0.2725(6) 0.053(5) Uani 1 1 d DU . . H63K H 0.4641 0.2097 0.2399 0.064 Uiso 1 1 calc R . . H63L H 0.4690 0.2466 0.2842 0.064 Uiso 1 1 calc R . . C63G C 0.3512(6) 0.2362(8) 0.5484(7) 0.057(5) Uani 1 1 d DU . . H63M H 0.3449 0.2730 0.5362 0.069 Uiso 1 1 calc R . . H63N H 0.3492 0.2381 0.5814 0.069 Uiso 1 1 calc R . . C63D C 0.5700(6) 0.2867(7) 0.4013(6) 0.043(5) Uani 1 1 d U . . H63O H 0.6046 0.2773 0.4093 0.051 Uiso 1 1 calc R . . H63P H 0.5690 0.3201 0.3830 0.051 Uiso 1 1 calc R . . C63A C 0.0528(6) 0.7164(8) 0.2150(6) 0.053(5) Uani 1 1 d U . . H63A H 0.0509 0.7162 0.2480 0.064 Uiso 1 1 calc R . . H63B H 0.0465 0.7538 0.2044 0.064 Uiso 1 1 calc R . . C63 C -0.0466(6) 0.7954(7) 0.0841(6) 0.044(5) Uani 1 1 d U . . H63C H -0.0822 0.7928 0.0757 0.052 Uiso 1 1 calc R . . H63D H -0.0405 0.8297 0.1007 0.052 Uiso 1 1 calc R . . C63C C 0.1615(7) 0.6838(8) -0.0679(7) 0.064(6) Uani 1 1 d U . . H63E H 0.1744 0.6465 -0.0662 0.077 Uiso 1 1 calc R . . H63F H 0.1645 0.6978 -0.0986 0.077 Uiso 1 1 calc R . . C63B C 0.2811(9) 0.7813(10) 0.0780(8) 0.094(8) Uani 1 1 d DU . . H63G H 0.2856 0.8169 0.0637 0.113 Uiso 1 1 calc R . . H63H H 0.3137 0.7657 0.0867 0.113 Uiso 1 1 calc R . . C64F C 0.2650(7) 0.2605(8) 0.4490(7) 0.062(6) Uani 1 1 d U . . H64I H 0.3011 0.2591 0.4515 0.074 Uiso 1 1 calc R . . H64J H 0.2523 0.2258 0.4364 0.074 Uiso 1 1 calc R . . C64D C 0.5453(6) 0.2405(7) 0.3728(6) 0.044(5) Uani 1 1 d U . . H64K H 0.5095 0.2449 0.3713 0.053 Uiso 1 1 calc R . . H64L H 0.5537 0.2055 0.3875 0.053 Uiso 1 1 calc R . . C64E C 0.4933(6) 0.1684(7) 0.2964(7) 0.058(6) Uani 1 1 d DU . . H64M H 0.4897 0.1334 0.2805 0.070 Uiso 1 1 calc R . . H64N H 0.4846 0.1633 0.3276 0.070 Uiso 1 1 calc R . . C64G C 0.3112(7) 0.1995(8) 0.5286(8) 0.075(7) Uani 1 1 d DU . . H64O H 0.3130 0.1652 0.5457 0.090 Uiso 1 1 calc R . . H64P H 0.3175 0.1910 0.4973 0.090 Uiso 1 1 calc R . . C64 C -0.0308(7) 0.7474(7) 0.1163(6) 0.052(5) Uani 1 1 d U . . H64A H 0.0051 0.7431 0.1177 0.062 Uiso 1 1 calc R . . H64B H -0.0458 0.7136 0.1039 0.062 Uiso 1 1 calc R . . C64A C 0.0133(6) 0.6807(7) 0.1937(6) 0.053(5) Uani 1 1 d U . . H64C H 0.0134 0.6463 0.2107 0.064 Uiso 1 1 calc R . . H64D H 0.0206 0.6722 0.1626 0.064 Uiso 1 1 calc R . . C64C C 0.1903(7) 0.7190(8) -0.0337(7) 0.063(6) Uani 1 1 d U . . H64E H 0.1800 0.7109 -0.0035 0.076 Uiso 1 1 calc R . . H64F H 0.1823 0.7573 -0.0404 0.076 Uiso 1 1 calc R . . C64B C 0.2524(9) 0.7444(10) 0.0457(8) 0.098(8) Uani 1 1 d DU . . H64G H 0.2176 0.7551 0.0424 0.117 Uiso 1 1 calc R . . H64H H 0.2548 0.7067 0.0565 0.117 Uiso 1 1 calc R . . C65D C 0.5617(7) 0.2398(7) 0.3239(6) 0.051(5) Uani 1 1 d U . . H65I H 0.5474 0.2716 0.3074 0.061 Uiso 1 1 calc R . . H65J H 0.5976 0.2436 0.3257 0.061 Uiso 1 1 calc R . . C65G C 0.2572(7) 0.2225(8) 0.5283(7) 0.067(6) Uani 1 1 d DU . . H65K H 0.2340 0.1932 0.5193 0.081 Uiso 1 1 calc R . . H65L H 0.2516 0.2335 0.5593 0.081 Uiso 1 1 calc R . . C65E C 0.5471(6) 0.1891(8) 0.2969(7) 0.057(5) Uani 1 1 d U . . H65M H 0.5689 0.1595 0.3085 0.068 Uiso 1 1 calc R . . H65P H 0.5538 0.1957 0.2653 0.068 Uiso 1 1 calc R . . C65F C 0.2463(7) 0.2704(7) 0.4971(6) 0.059(6) Uani 1 1 d DU . . H65N H 0.2622 0.3031 0.5107 0.071 Uiso 1 1 calc R . . H65O H 0.2107 0.2769 0.4936 0.071 Uiso 1 1 calc R . . C65 C -0.0463(7) 0.7564(7) 0.1660(6) 0.049(5) Uani 1 1 d U . . H65A H -0.0269 0.7862 0.1808 0.059 Uiso 1 1 calc R . . H65B H -0.0812 0.7665 0.1647 0.059 Uiso 1 1 calc R . . C65B C 0.2758(7) 0.7501(8) -0.0019(6) 0.056(5) Uani 1 1 d U . . H65C H 0.2727 0.7875 -0.0134 0.067 Uiso 1 1 calc R . . H65D H 0.3106 0.7398 0.0012 0.067 Uiso 1 1 calc R . . C65C C 0.2462(7) 0.7116(8) -0.0325(7) 0.065(6) Uani 1 1 d U . . H65E H 0.2544 0.6742 -0.0229 0.078 Uiso 1 1 calc R . . H65F H 0.2559 0.7160 -0.0634 0.078 Uiso 1 1 calc R . . C65A C -0.0378(7) 0.7060(8) 0.1923(7) 0.070(6) Uani 1 1 d U . . H65G H -0.0617 0.6787 0.1799 0.084 Uiso 1 1 calc R . . H65H H -0.0449 0.7133 0.2236 0.084 Uiso 1 1 calc R . . O100 O 0.1526(7) 0.3973(10) 0.2820(7) 0.140(7) Uani 1 1 d U . . C100 C 0.1185(11) 0.3647(11) 0.2605(10) 0.109(9) Uani 1 1 d DU . . C101 C 0.1338(9) 0.3090(10) 0.2510(8) 0.091(8) Uani 1 1 d DU . . C102 C 0.1424(13) 0.4520(17) 0.2778(13) 0.164(14) Uani 1 1 d DU . . C103 C 0.1734(13) 0.4896(15) 0.3092(12) 0.167(14) Uani 1 1 d DU . . O1W O 0.3662(5) 0.8002(6) 0.2669(5) 0.076(4) Uani 1 1 d U . . O2W O 0.6701(8) 0.3300(9) 0.5910(8) 0.051(7) Uani 0.50 1 d PU . . 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 I1B 0.031(6) 0.055(8) 0.029(6) -0.005(5) -0.006(4) -0.001(4) I2B 0.015(9) 0.062(11) 0.043(10) -0.004(7) -0.003(6) 0.003(6) I3B 0.080(6) 0.067(6) 0.017(4) -0.002(3) 0.010(3) 0.017(4) I4B 0.075(10) 0.060(10) 0.055(10) 0.000(6) -0.017(6) -0.009(6) I5B 0.027(4) 0.070(6) 0.031(5) -0.001(3) 0.005(3) -0.002(3) B1 0.031(6) 0.055(8) 0.029(6) -0.005(5) -0.006(4) -0.001(4) F1 0.040(6) 0.076(7) 0.056(6) -0.009(5) -0.003(5) -0.005(5) F2 0.057(6) 0.079(7) 0.044(6) -0.015(6) 0.004(5) 0.015(5) F3 0.075(7) 0.096(8) 0.062(7) -0.017(6) -0.006(6) 0.014(6) F4 0.065(7) 0.091(8) 0.065(7) -0.001(6) 0.013(6) -0.021(6) B2 0.015(9) 0.062(11) 0.043(10) -0.004(7) -0.003(6) 0.003(6) F5 0.110(9) 0.111(8) 0.142(9) -0.033(7) -0.015(7) 0.005(7) F6 0.090(8) 0.148(9) 0.131(9) -0.042(8) 0.002(7) 0.005(7) F7 0.082(8) 0.104(8) 0.114(8) 0.000(7) -0.008(7) -0.001(6) F8 0.131(9) 0.174(10) 0.148(10) 0.018(8) 0.014(8) -0.027(8) B3 0.080(6) 0.067(6) 0.017(4) -0.002(3) 0.010(3) 0.017(4) F9 0.075(7) 0.078(7) 0.058(8) 0.006(6) 0.009(6) 0.007(6) F10 0.118(9) 0.096(8) 0.069(8) -0.005(7) -0.014(7) 0.008(7) F11 0.112(8) 0.084(8) 0.076(8) 0.014(7) 0.007(7) 0.005(7) F12 0.139(10) 0.128(10) 0.130(10) -0.001(8) 0.039(8) -0.019(8) B4 0.075(10) 0.060(10) 0.055(10) 0.000(6) -0.017(6) -0.009(6) F13 0.104(8) 0.117(8) 0.078(8) 0.002(7) 0.002(6) -0.029(7) F14 0.137(9) 0.125(9) 0.109(9) -0.022(8) -0.003(7) -0.012(7) F15 0.243(15) 0.267(15) 0.255(15) -0.040(9) 0.048(10) -0.006(9) F16 0.265(15) 0.243(15) 0.242(15) 0.000(10) -0.008(9) -0.014(9) B5 0.027(4) 0.070(6) 0.031(5) -0.001(3) 0.005(3) -0.002(3) F17 0.172(11) 0.167(11) 0.153(11) -0.007(9) 0.023(9) -0.009(8) F18 0.139(10) 0.150(11) 0.161(11) -0.027(9) 0.017(8) 0.008(8) F19 0.231(15) 0.238(15) 0.231(15) 0.018(10) 0.006(10) 0.001(9) F20 0.258(17) 0.282(17) 0.280(17) -0.008(10) 0.028(10) -0.004(10) O1D 0.035(6) 0.054(6) 0.015(5) 0.002(5) -0.014(4) 0.010(5) O1G 0.030(5) 0.046(6) 0.014(5) 0.002(5) -0.002(4) -0.001(5) O1F 0.034(6) 0.059(7) 0.017(5) 0.006(5) -0.012(5) -0.001(5) C1G 0.032(6) 0.029(6) 0.028(6) -0.001(4) -0.001(4) -0.002(4) C1E 0.034(6) 0.043(6) 0.036(6) 0.001(4) 0.003(4) -0.001(4) C1D 0.032(6) 0.034(6) 0.023(6) 0.002(4) -0.008(4) 0.000(4) O1E 0.024(5) 0.052(6) 0.017(5) -0.001(5) -0.004(4) -0.008(5) C1F 0.034(6) 0.039(6) 0.031(6) 0.001(4) -0.003(4) 0.001(4) I1 0.0500(9) 0.0760(11) 0.0675(10) 0.0235(8) 0.0236(7) 0.0020(7) Cu1 0.0386(14) 0.0613(17) 0.0278(13) 0.0059(11) -0.0188(10) 0.0043(11) O1 0.030(4) 0.037(4) 0.024(4) -0.003(3) -0.011(3) -0.002(3) O1B 0.036(4) 0.045(5) 0.035(4) 0.006(4) -0.011(4) 0.006(3) O1C 0.035(6) 0.055(7) 0.041(6) 0.010(5) 0.003(5) -0.002(5) O1A 0.025(5) 0.055(7) 0.035(6) 0.002(5) -0.002(5) 0.002(5) C1C 0.037(6) 0.042(6) 0.042(6) 0.005(4) 0.005(5) 0.003(4) C1A 0.033(6) 0.040(6) 0.039(6) 0.006(4) 0.003(4) -0.001(4) C1 0.033(6) 0.038(6) 0.032(6) 0.000(4) -0.005(4) 0.002(4) C1B 0.040(6) 0.043(6) 0.036(6) 0.000(5) -0.007(4) -0.005(4) I2 0.0434(8) 0.0702(10) 0.0556(9) 0.0157(8) 0.0179(7) 0.0130(7) N2E 0.029(6) 0.046(7) 0.026(7) -0.007(6) 0.006(6) -0.012(5) N2D 0.044(7) 0.052(7) 0.019(7) 0.000(6) -0.008(6) 0.007(6) C2E 0.031(6) 0.044(6) 0.035(6) 0.005(4) 0.000(4) -0.006(4) N2G 0.024(6) 0.050(7) 0.024(7) -0.008(6) 0.000(5) 0.001(5) C2G 0.026(5) 0.032(6) 0.024(5) -0.003(4) -0.002(4) -0.003(4) N2F 0.037(7) 0.046(7) 0.031(7) -0.003(6) -0.008(6) 0.004(6) C2D 0.044(6) 0.046(6) 0.046(6) 0.002(5) 0.004(5) 0.002(4) C2F 0.035(6) 0.036(6) 0.029(6) -0.001(4) -0.001(4) -0.002(4) Cu2 0.0169(11) 0.0633(17) 0.0454(15) 0.0154(12) 0.0063(10) 0.0065(10) N2C 0.028(6) 0.044(7) 0.034(7) 0.004(6) 0.003(6) 0.006(5) C2C 0.031(6) 0.038(6) 0.039(6) -0.001(4) -0.002(4) -0.003(4) N2A 0.022(6) 0.050(7) 0.039(7) 0.016(6) 0.009(6) 0.004(5) N2B 0.039(7) 0.051(8) 0.046(8) 0.001(6) -0.006(6) 0.009(6) C2 0.025(5) 0.036(6) 0.027(6) 0.002(4) -0.004(4) 0.001(4) N2 0.050(7) 0.055(8) 0.045(8) 0.000(6) -0.006(6) -0.002(6) C2A 0.037(6) 0.043(6) 0.039(6) 0.004(4) 0.003(4) 0.002(4) C2B 0.051(7) 0.054(7) 0.050(7) -0.001(5) -0.004(5) -0.001(5) Cu3 0.0382(13) 0.0632(16) 0.0157(12) 0.0017(11) -0.0113(9) 0.0070(11) N3G 0.032(7) 0.055(8) 0.033(7) 0.001(6) 0.006(6) 0.010(6) C3F 0.038(6) 0.046(6) 0.038(6) 0.004(4) 0.004(4) 0.000(4) N3E 0.034(7) 0.063(8) 0.042(7) 0.010(6) 0.009(6) -0.001(6) N3D 0.027(6) 0.054(8) 0.033(7) 0.003(6) 0.008(6) 0.006(6) C3D 0.042(6) 0.043(6) 0.040(6) -0.001(5) 0.001(4) 0.001(4) N3F 0.038(7) 0.060(8) 0.036(7) -0.004(6) 0.007(6) -0.003(6) C3G 0.030(6) 0.037(6) 0.036(6) -0.003(4) 0.005(4) 0.006(4) C3E 0.066(7) 0.073(7) 0.064(7) 0.004(5) 0.005(5) -0.006(5) N3A 0.036(7) 0.055(8) 0.044(7) 0.007(6) 0.016(6) 0.002(6) N3C 0.039(7) 0.073(8) 0.056(8) 0.018(7) 0.019(6) -0.001(6) C3B 0.065(7) 0.065(7) 0.063(7) 0.000(5) 0.002(5) 0.002(5) N3 0.037(7) 0.051(8) 0.034(7) 0.002(6) -0.004(6) 0.000(6) N3B 0.053(8) 0.084(9) 0.065(8) 0.018(7) 0.007(7) 0.016(7) C3A 0.042(6) 0.048(6) 0.045(6) 0.000(5) 0.007(5) -0.001(4) C3 0.041(6) 0.043(6) 0.039(6) 0.000(4) 0.005(4) -0.002(4) C3C 0.049(6) 0.052(7) 0.051(7) 0.001(5) 0.001(5) 0.001(5) I3 0.097(4) 0.244(7) 0.100(4) -0.016(4) 0.002(3) -0.007(4) I4 0.170(7) 0.375(13) 0.188(8) 0.166(8) 0.119(6) 0.175(8) I5 0.37(2) 0.255(16) 0.213(14) 0.077(12) 0.200(15) 0.130(14) Cu4 0.0223(11) 0.0601(15) 0.0153(11) -0.0020(10) 0.0017(8) -0.0017(10) C4D 0.036(6) 0.040(6) 0.038(6) 0.000(4) -0.002(4) -0.002(4) C4G 0.032(6) 0.038(6) 0.033(6) 0.001(4) 0.000(4) -0.002(4) C4F 0.031(6) 0.037(6) 0.025(6) 0.003(4) 0.001(4) 0.002(4) C4E 0.065(7) 0.080(8) 0.065(8) 0.001(5) 0.005(5) -0.008(5) C4A 0.046(6) 0.053(6) 0.048(6) 0.002(5) 0.006(5) -0.002(5) C4B 0.081(8) 0.082(8) 0.078(8) -0.002(5) -0.001(5) 0.003(5) C4 0.038(6) 0.046(6) 0.038(6) 0.000(4) -0.002(4) 0.001(4) C4C 0.043(6) 0.049(6) 0.047(6) -0.005(5) 0.003(5) 0.003(4) C5G 0.029(6) 0.035(6) 0.026(6) 0.001(4) -0.003(4) 0.004(4) C5D 0.049(6) 0.051(6) 0.045(6) 0.005(5) -0.003(5) -0.001(5) C5E 0.070(8) 0.081(8) 0.073(8) 0.003(5) 0.005(5) -0.004(5) C5F 0.038(6) 0.051(6) 0.043(6) 0.000(5) 0.004(4) -0.001(4) C5A 0.052(7) 0.058(7) 0.051(7) 0.003(5) 0.011(5) 0.002(5) C5 0.029(6) 0.037(6) 0.030(6) 0.000(4) -0.003(4) 0.002(4) C5C 0.047(6) 0.053(7) 0.050(7) 0.000(5) 0.002(5) 0.000(5) C5B 0.071(8) 0.074(8) 0.069(8) 0.000(5) -0.002(5) 0.000(5) C6G 0.025(5) 0.031(6) 0.032(6) -0.001(4) 0.001(4) -0.005(4) C6D 0.043(6) 0.047(6) 0.043(6) 0.001(5) 0.000(5) -0.004(4) C6F 0.041(6) 0.047(6) 0.040(6) 0.002(5) 0.002(4) 0.002(4) C6E 0.035(6) 0.047(6) 0.034(6) 0.001(4) -0.004(4) -0.001(4) C6 0.026(5) 0.034(6) 0.024(5) 0.000(4) 0.003(4) 0.004(4) C6A 0.032(6) 0.041(6) 0.045(6) 0.003(5) 0.006(4) 0.001(4) C6B 0.065(7) 0.065(7) 0.061(7) 0.003(5) 0.002(5) 0.001(5) C6C 0.043(6) 0.051(6) 0.050(6) 0.001(5) 0.004(5) 0.001(4) C21F 0.028(5) 0.033(6) 0.032(6) 0.002(4) 0.000(4) -0.001(4) C21G 0.040(6) 0.042(6) 0.041(6) 0.000(4) 0.004(5) 0.000(4) C21E 0.033(6) 0.039(6) 0.030(6) 0.000(4) 0.003(4) -0.001(4) C21D 0.049(6) 0.047(6) 0.043(6) 0.001(5) 0.000(5) 0.005(5) C21A 0.036(6) 0.041(6) 0.041(6) 0.000(4) 0.002(5) 0.001(4) C21C 0.036(6) 0.041(6) 0.041(6) 0.000(4) 0.006(5) -0.001(4) C21 0.044(6) 0.048(6) 0.042(6) 0.000(5) 0.005(5) 0.001(4) C21B 0.048(6) 0.045(6) 0.044(6) -0.001(5) 0.000(5) 0.005(4) C23G 0.034(6) 0.041(6) 0.036(6) -0.004(4) 0.003(4) -0.003(4) C23E 0.025(5) 0.029(5) 0.025(5) -0.001(4) 0.002(4) -0.004(4) C23D 0.042(6) 0.047(6) 0.043(6) 0.002(5) 0.002(5) 0.003(4) C23F 0.036(6) 0.039(6) 0.033(6) 0.003(4) -0.004(4) -0.003(4) C23A 0.031(6) 0.032(6) 0.032(6) 0.002(4) -0.001(4) 0.002(4) C23B 0.053(7) 0.054(7) 0.054(7) 0.001(5) 0.004(5) 0.002(5) C23 0.041(6) 0.043(6) 0.041(6) 0.001(5) -0.001(4) -0.004(4) C23C 0.046(6) 0.050(6) 0.048(6) -0.001(5) 0.004(5) 0.001(5) C24D 0.042(6) 0.045(6) 0.040(6) -0.002(5) 0.002(4) 0.001(4) C24E 0.034(6) 0.040(6) 0.033(6) -0.002(4) 0.000(4) 0.000(4) C24G 0.051(7) 0.056(7) 0.054(7) -0.004(5) 0.001(5) 0.001(5) C24F 0.038(6) 0.042(6) 0.039(6) 0.000(4) 0.000(4) 0.000(4) C24A 0.038(6) 0.047(6) 0.045(6) 0.001(5) 0.003(5) 0.003(4) C24B 0.064(7) 0.068(7) 0.064(7) 0.000(5) 0.005(5) 0.003(5) C24 0.049(7) 0.056(7) 0.058(7) -0.002(5) -0.003(5) 0.003(5) C24C 0.065(7) 0.067(7) 0.065(7) -0.001(5) 0.005(5) 0.002(5) C25F 0.044(6) 0.048(6) 0.045(6) 0.001(5) 0.001(5) -0.002(4) C25E 0.042(6) 0.049(6) 0.040(6) -0.004(5) 0.007(5) -0.001(4) C25D 0.059(7) 0.062(7) 0.056(7) -0.004(5) 0.010(5) -0.001(5) C25G 0.053(7) 0.056(7) 0.050(7) -0.006(5) 0.010(5) 0.003(5) C25A 0.041(6) 0.050(6) 0.051(6) -0.003(5) -0.001(5) -0.001(4) C25 0.063(7) 0.070(7) 0.069(7) 0.002(5) 0.004(5) 0.004(5) C25C 0.069(7) 0.076(8) 0.072(8) 0.001(5) 0.013(5) -0.003(5) C25B 0.086(8) 0.088(8) 0.085(9) 0.001(5) 0.011(5) 0.001(5) C26E 0.038(6) 0.043(6) 0.034(6) -0.001(4) 0.004(4) -0.003(4) C26G 0.049(6) 0.051(6) 0.049(6) -0.009(5) 0.007(5) 0.002(5) C26F 0.050(6) 0.054(7) 0.054(7) 0.001(5) 0.002(5) -0.002(5) C26D 0.046(6) 0.053(7) 0.051(7) -0.001(5) 0.004(5) 0.006(5) C26A 0.044(6) 0.047(6) 0.046(6) -0.001(5) 0.004(5) 0.001(4) C26 0.075(8) 0.074(8) 0.078(8) 0.002(5) 0.000(5) -0.003(5) C26C 0.085(8) 0.081(8) 0.081(8) 0.004(5) 0.010(5) -0.003(5) C26B 0.083(8) 0.085(8) 0.085(8) 0.000(5) 0.004(5) 0.009(5) C27E 0.038(6) 0.043(6) 0.037(6) 0.002(4) 0.001(4) 0.000(4) C27G 0.051(6) 0.050(7) 0.052(7) -0.006(5) 0.002(5) -0.003(5) C27D 0.048(6) 0.050(6) 0.047(6) -0.001(5) 0.001(5) 0.005(5) C27F 0.047(6) 0.051(6) 0.046(6) 0.002(5) -0.003(5) -0.002(5) C27A 0.036(6) 0.042(6) 0.042(6) 0.002(5) 0.003(4) 0.001(4) C27B 0.054(7) 0.056(7) 0.054(7) 0.002(5) 0.000(5) 0.006(5) C27C 0.090(9) 0.088(9) 0.087(9) 0.006(5) 0.008(5) 0.001(5) C27 0.068(7) 0.068(7) 0.069(7) 0.006(5) 0.002(5) -0.007(5) C28E 0.033(6) 0.037(6) 0.028(6) 0.001(4) 0.005(4) -0.003(4) C28G 0.040(6) 0.043(6) 0.036(6) -0.002(4) 0.005(4) -0.004(4) C28D 0.041(6) 0.043(6) 0.038(6) 0.002(5) 0.000(4) 0.004(4) C28F 0.047(6) 0.045(6) 0.043(6) 0.003(5) 0.005(5) -0.002(4) C28C 0.069(7) 0.072(7) 0.069(7) 0.004(5) 0.010(5) 0.000(5) C28A 0.027(5) 0.032(6) 0.033(6) 0.002(4) -0.001(4) 0.003(4) C28B 0.053(6) 0.052(7) 0.049(7) -0.001(5) 0.004(5) 0.003(5) C28 0.058(7) 0.057(7) 0.057(7) 0.002(5) 0.000(5) -0.003(5) C31D 0.052(6) 0.049(7) 0.047(6) 0.003(5) 0.007(5) 0.001(5) C31E 0.065(7) 0.072(7) 0.066(7) 0.009(5) 0.011(5) 0.000(5) C31F 0.059(7) 0.060(7) 0.056(7) 0.002(5) 0.007(5) -0.003(5) C31G 0.035(6) 0.041(6) 0.037(6) 0.000(4) -0.003(4) 0.000(4) C31B 0.067(7) 0.073(8) 0.071(8) 0.002(5) 0.011(5) 0.000(5) C31C 0.081(8) 0.083(8) 0.085(8) 0.003(5) 0.012(5) 0.005(5) C31 0.051(7) 0.056(7) 0.052(7) 0.001(5) 0.006(5) -0.001(5) C31A 0.057(7) 0.055(7) 0.057(7) 0.001(5) 0.007(5) 0.002(5) C41G 0.033(6) 0.041(6) 0.034(6) 0.006(4) 0.004(4) -0.001(4) C41F 0.053(6) 0.055(7) 0.047(7) -0.002(5) 0.002(5) -0.001(5) C41D 0.040(6) 0.040(6) 0.033(6) 0.003(4) -0.002(4) -0.003(4) C41E 0.083(9) 0.093(9) 0.090(9) 0.003(5) 0.008(5) -0.004(5) C41 0.046(6) 0.050(6) 0.038(6) 0.001(5) 0.002(5) 0.000(5) C41A 0.035(6) 0.050(6) 0.039(6) 0.000(5) 0.005(4) 0.000(4) C41C 0.049(7) 0.056(7) 0.054(7) -0.004(5) -0.001(5) 0.002(5) C41B 0.101(9) 0.097(9) 0.094(9) -0.002(5) 0.005(5) 0.001(5) C42F 0.053(6) 0.058(7) 0.046(7) 0.004(5) 0.002(5) 0.000(5) C42D 0.051(6) 0.053(6) 0.043(6) 0.007(5) -0.002(5) -0.004(5) C42G 0.050(6) 0.057(7) 0.053(7) -0.002(5) 0.003(5) 0.003(5) C42 0.069(7) 0.076(8) 0.068(8) -0.002(5) 0.003(5) 0.008(5) C42A 0.057(7) 0.070(7) 0.061(7) 0.003(5) 0.005(5) 0.006(5) C42B 0.140(12) 0.140(12) 0.139(12) 0.001(5) 0.010(5) -0.002(5) C42C 0.128(11) 0.132(12) 0.136(12) 0.002(5) 0.006(5) 0.001(5) C42E 0.115(10) 0.117(10) 0.115(10) 0.004(5) 0.006(5) -0.004(5) C43F 0.066(7) 0.067(7) 0.059(7) -0.003(5) 0.009(5) 0.001(5) C43D 0.066(7) 0.066(7) 0.058(7) 0.000(5) 0.001(5) -0.002(5) C43G 0.051(7) 0.058(7) 0.055(7) -0.002(5) 0.000(5) 0.000(5) C43E 0.153(13) 0.159(13) 0.152(13) 0.003(5) 0.013(5) -0.003(5) C43 0.087(8) 0.087(8) 0.081(8) 0.000(5) 0.004(5) 0.000(5) C43A 0.062(7) 0.071(7) 0.064(7) 0.001(5) 0.006(5) 0.002(5) C43B 0.118(11) 0.119(11) 0.114(11) 0.000(5) 0.010(5) 0.001(5) C43C 0.138(12) 0.145(12) 0.140(12) -0.006(5) 0.010(5) 0.003(5) C44D 0.067(7) 0.069(7) 0.066(7) -0.001(5) 0.003(5) 0.001(5) C44F 0.050(6) 0.055(7) 0.045(6) 0.001(5) 0.001(5) -0.002(5) C44G 0.084(8) 0.087(8) 0.082(8) 0.011(5) 0.007(5) 0.001(5) C44E 0.123(11) 0.127(11) 0.128(11) 0.001(5) 0.007(5) 0.001(5) C44A 0.059(7) 0.067(7) 0.062(7) 0.001(5) 0.003(5) 0.005(5) C44 0.077(8) 0.085(8) 0.075(8) 0.002(5) 0.007(5) 0.001(5) C44B 0.133(12) 0.133(12) 0.131(12) -0.001(5) 0.008(5) 0.000(5) C44C 0.108(10) 0.113(10) 0.109(10) 0.003(5) 0.008(5) 0.000(5) C61G 0.037(6) 0.043(6) 0.033(6) 0.000(4) 0.004(4) 0.003(4) C61F 0.040(6) 0.049(6) 0.042(6) 0.001(5) 0.004(4) -0.002(4) C61E 0.051(6) 0.054(7) 0.043(6) 0.002(5) 0.004(5) 0.003(5) C61D 0.042(6) 0.051(6) 0.045(6) 0.003(5) 0.001(5) 0.002(4) C61C 0.068(7) 0.070(7) 0.068(8) 0.002(5) 0.008(5) 0.000(5) C61 0.039(6) 0.046(6) 0.039(6) -0.001(5) -0.001(4) 0.000(4) C61B 0.076(8) 0.080(8) 0.076(8) 0.006(5) 0.005(5) 0.001(5) C61A 0.049(6) 0.053(7) 0.045(6) 0.002(5) 0.006(5) 0.005(5) C63F 0.058(7) 0.062(7) 0.056(7) 0.000(5) 0.008(5) -0.002(5) C63E 0.050(6) 0.058(7) 0.051(7) 0.008(5) 0.009(5) 0.001(5) C63G 0.057(7) 0.062(7) 0.055(7) -0.002(5) 0.010(5) 0.001(5) C63D 0.043(6) 0.046(6) 0.039(6) 0.004(5) 0.005(4) 0.004(4) C63A 0.051(7) 0.058(7) 0.051(7) 0.002(5) 0.012(5) 0.004(5) C63 0.041(6) 0.050(6) 0.040(6) 0.002(5) 0.007(4) 0.002(4) C63C 0.061(7) 0.065(7) 0.068(7) 0.005(5) 0.010(5) 0.004(5) C63B 0.091(9) 0.097(9) 0.096(9) 0.000(5) 0.012(5) 0.000(5) C64F 0.062(7) 0.065(7) 0.057(7) 0.001(5) 0.005(5) -0.001(5) C64D 0.041(6) 0.050(6) 0.041(6) 0.002(5) 0.002(4) 0.001(4) C64E 0.056(7) 0.062(7) 0.055(7) 0.003(5) 0.002(5) -0.001(5) C64G 0.076(8) 0.076(8) 0.074(8) -0.003(5) 0.009(5) 0.001(5) C64 0.049(6) 0.055(7) 0.051(7) 0.000(5) 0.005(5) 0.003(5) C64A 0.054(7) 0.055(7) 0.051(7) -0.003(5) 0.006(5) 0.003(5) C64C 0.061(7) 0.066(7) 0.064(7) 0.002(5) 0.010(5) 0.004(5) C64B 0.096(9) 0.099(9) 0.099(9) 0.000(5) 0.010(5) 0.003(5) C65D 0.048(6) 0.054(7) 0.050(6) -0.001(5) 0.008(5) 0.008(5) C65G 0.064(7) 0.070(7) 0.067(7) 0.002(5) 0.006(5) 0.000(5) C65E 0.051(7) 0.062(7) 0.057(7) 0.002(5) 0.001(5) -0.003(5) C65F 0.056(7) 0.064(7) 0.058(7) 0.002(5) 0.012(5) -0.001(5) C65 0.045(6) 0.056(7) 0.047(6) 0.001(5) 0.005(5) 0.003(5) C65B 0.054(7) 0.061(7) 0.054(7) 0.005(5) 0.008(5) 0.008(5) C65C 0.062(7) 0.068(7) 0.066(7) 0.003(5) 0.007(5) 0.005(5) C65A 0.069(7) 0.071(8) 0.069(8) 0.000(5) 0.005(5) 0.002(5) O100 0.128(10) 0.152(11) 0.137(11) 0.017(9) 0.004(8) -0.002(8) C100 0.108(10) 0.112(10) 0.108(10) 0.000(5) 0.013(5) -0.007(5) C101 0.090(9) 0.094(9) 0.090(9) -0.001(5) 0.011(5) -0.002(5) C102 0.164(14) 0.164(14) 0.163(15) -0.001(5) 0.016(5) 0.001(5) C103 0.164(14) 0.168(14) 0.168(14) -0.003(5) 0.014(5) -0.001(5) O1W 0.069(7) 0.096(8) 0.061(7) -0.005(7) 0.002(6) 0.012(6) O2W 0.045(10) 0.056(10) 0.053(10) 0.000(8) 0.004(8) -0.003(8) _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 I1B F3 1.346(11) . ? I1B F4 1.356(11) . ? I1B F1 1.366(10) . ? I1B F2 1.408(11) . ? I2B F5 1.303(13) . ? I2B F7 1.319(13) . ? I2B F8 1.373(14) . ? I2B F6 1.400(14) . ? I3B F11 1.320(11) . ? I3B F9 1.343(10) . ? I3B F10 1.385(11) . ? I3B F12 1.391(12) . ? I4B F15 1.294(15) . ? I4B F16 1.334(15) . ? I4B F14 1.360(14) . ? I4B F13 1.395(13) . ? I5B F17 1.318(13) . ? I5B F19 1.323(14) . ? I5B F20 1.329(15) . ? I5B F18 1.404(13) . ? O1D C1D 1.339(17) . ? O1D Cu3 1.897(9) . ? O1G C1G 1.310(17) . ? O1G Cu4 1.884(10) . ? O1F C1F 1.302(17) . ? O1F Cu3 1.899(10) . ? C1G C2G 1.42(2) . ? C1G C6G 1.43(2) . ? C1E O1E 1.281(18) . ? C1E C6E 1.42(2) . ? C1E C2E 1.43(2) . ? C1D C6D 1.39(2) . ? C1D C2D 1.40(2) . ? O1E Cu4 1.898(10) . ? C1F C6F 1.41(2) . ? C1F C2F 1.44(2) . ? Cu1 O1 1.902(9) . ? Cu1 O1B 1.905(10) . ? Cu1 N2B 1.977(14) . ? Cu1 N2 1.998(15) . ? O1 C1 1.330(17) . ? O1B C1B 1.289(18) . ? O1C C1C 1.295(18) . ? O1C Cu2 1.921(11) . ? O1A C1A 1.320(18) . ? O1A Cu2 1.896(11) . ? C1C C2C 1.42(2) . ? C1C C6C 1.44(2) . ? C1A C2A 1.40(2) . ? C1A C6A 1.45(2) . ? C1 C2 1.39(2) . ? C1 C6 1.40(2) . ? C1B C2B 1.36(2) . ? C1B C6B 1.45(2) . ? N2E C21E 1.263(18) . ? N2E C23E 1.455(18) . ? N2E Cu4 2.000(12) . ? N2D C21D 1.301(19) . ? N2D C23D 1.40(2) . ? N2D Cu3 2.039(13) . ? C2E C3E 1.36(2) . ? C2E C21E 1.45(2) . ? N2G C21G 1.274(19) . ? N2G C23G 1.452(19) . ? N2G Cu4 1.969(12) . ? C2G C3G 1.42(2) . ? C2G C21G 1.47(2) . ? N2F C21F 1.317(18) . ? N2F C23F 1.475(19) . ? N2F Cu3 1.981(13) . ? C2D C21D 1.41(2) . ? C2D C3D 1.42(2) . ? C2F C21F 1.40(2) . ? C2F C3F 1.42(2) . ? Cu2 N2A 1.993(12) . ? Cu2 N2C 2.008(12) . ? N2C C21C 1.300(19) . ? N2C C23C 1.45(2) . ? C2C C21C 1.39(2) . ? C2C C3C 1.40(2) . ? N2A C21A 1.300(19) . ? N2A C23A 1.406(19) . ? N2B C21B 1.31(2) . ? N2B C23B 1.39(2) . ? C2 C3 1.43(2) . ? C2 C21 1.45(2) . ? N2 C21 1.32(2) . ? N2 C23 1.46(2) . ? C2A C21A 1.40(2) . ? C2A C3A 1.48(2) . ? C2B C3B 1.43(2) . ? C2B C21B 1.48(2) . ? N3G C63G 1.45(2) . ? N3G C31G 1.490(19) . ? N3G C61G 1.492(19) . ? N3G H3G 0.9100 . ? C3F C4F 1.36(2) . ? C3F H3FA 0.9300 . ? N3E C61E 1.45(2) . ? N3E C63E 1.53(2) . ? N3E C31E 1.54(2) . ? N3E H3E 0.9100 . ? N3D C63D 1.484(19) . ? N3D C61D 1.51(2) . ? N3D C31D 1.519(19) . ? N3D H3D 0.9100 . ? C3D C4D 1.31(2) . ? C3D H3DA 0.9300 . ? N3F C31F 1.49(2) . ? N3F C61F 1.496(19) . ? N3F C63F 1.51(2) . ? N3F H3F 0.9100 . ? C3G C4G 1.36(2) . ? C3G H3GA 0.9300 . ? C3E C4E 1.38(3) . ? C3E H3EA 0.9300 . ? N3A C61A 1.52(2) . ? N3A C63A 1.530(19) . ? N3A C31A 1.54(2) . ? N3A H3AB 0.9100 . ? N3C C61C 1.44(2) . ? N3C C63C 1.53(2) . ? N3C C31C 1.53(2) . ? N3C H3C 0.9100 . ? C3B C4B 1.40(3) . ? C3B H3BA 0.9300 . ? N3 C63 1.462(19) . ? N3 C61 1.471(19) . ? N3 C31 1.53(2) . ? N3 H3 0.9100 . ? N3B C61B 1.42(2) . ? N3B C31B 1.50(2) . ? N3B C63B 1.58(2) . ? N3B H3B 0.9100 . ? C3A C4A 1.38(2) . ? C3A H3AA 0.9300 . ? C3 C4 1.37(2) . ? C3 H3A 0.9300 . ? C3C C4C 1.36(2) . ? C3C H3CA 0.9300 . ? C4D C5D 1.41(2) . ? C4D C41D 1.56(2) . ? C4G C5G 1.43(2) . ? C4G C41G 1.52(2) . ? C4F C5F 1.46(2) . ? C4F C41F 1.52(2) . ? C4E C5E 1.43(3) . ? C4E C41E 1.61(3) . ? C4A C5A 1.41(2) . ? C4A C41A 1.52(2) . ? C4B C5B 1.30(3) . ? C4B C41B 1.59(3) . ? C4 C5 1.41(2) . ? C4 C41 1.51(2) . ? C4C C5C 1.44(2) . ? C4C C41C 1.59(2) . ? C5G C6G 1.388(19) . ? C5G H5GA 0.9300 . ? C5D C6D 1.40(2) . ? C5D H5DA 0.9300 . ? C5E C6E 1.44(2) . ? C5E H5EA 0.9300 . ? C5F C6F 1.40(2) . ? C5F H5FA 0.9300 . ? C5A C6A 1.42(2) . ? C5A H5AA 0.9300 . ? C5 C6 1.37(2) . ? C5 H5A 0.9300 . ? C5C C6C 1.36(2) . ? C5C H5CA 0.9300 . ? C5B C6B 1.43(3) . ? C5B H5BA 0.9300 . ? C6G C61G 1.50(2) . ? C6D C61D 1.52(2) . ? C6F C61F 1.50(2) . ? C6E C61E 1.48(2) . ? C6 C61 1.48(2) . ? C6A C61A 1.50(2) . ? C6B C61B 1.42(3) . ? C6C C61C 1.55(2) . ? C21F H21E 0.9300 . ? C21G H21F 0.9300 . ? C21E H21G 0.9300 . ? C21D H21H 0.9300 . ? C21A H21A 0.9300 . ? C21C H21B 0.9300 . ? C21 H21C 0.9300 . ? C21B H21D 0.9300 . ? C23G C28G 1.41(2) . ? C23G C24G 1.43(2) . ? C23E C28E 1.37(2) . ? C23E C24E 1.372(19) . ? C23D C28D 1.37(2) . ? C23D C24D 1.40(2) . ? C23F C28F 1.36(2) . ? C23F C24F 1.39(2) . ? C23A C28A 1.40(2) . ? C23A C24A 1.41(2) . ? C23B C24B 1.33(2) . ? C23B C28B 1.41(2) . ? C23 C24 1.34(2) . ? C23 C28 1.40(2) . ? C23C C28C 1.36(2) . ? C23C C24C 1.43(2) . ? C24D C25D 1.39(2) . ? C24D H24E 0.9300 . ? C24E C25E 1.40(2) . ? C24E H24F 0.9300 . ? C24G C25G 1.39(2) . ? C24G H24G 0.9300 . ? C24F C25F 1.43(2) . ? C24F H24H 0.9300 . ? C24A C25A 1.34(2) . ? C24A H24A 0.9300 . ? C24B C25B 1.43(3) . ? C24B H24B 0.9300 . ? C24 C25 1.43(2) . ? C24 H24C 0.9300 . ? C24C C25C 1.44(3) . ? C24C H24D 0.9300 . ? C25F C26F 1.36(2) . ? C25F H25E 0.9300 . ? C25E C26E 1.32(2) . ? C25E H25F 0.9300 . ? C25D C26D 1.37(2) . ? C25D H25G 0.9300 . ? C25G C26G 1.32(2) . ? C25G H25H 0.9300 . ? C25A C26A 1.42(2) . ? C25A H25A 0.9300 . ? C25 C26 1.33(3) . ? C25 H25B 0.9300 . ? C25C C26C 1.31(3) . ? C25C H25C 0.9300 . ? C25B C26B 1.43(3) . ? C25B H25D 0.9300 . ? C26E C27E 1.35(2) . ? C26E H26E 0.9300 . ? C26G C27G 1.38(2) . ? C26G H26F 0.9300 . ? C26F C27F 1.35(2) . ? C26F H26G 0.9300 . ? C26D C27D 1.38(2) . ? C26D H26H 0.9300 . ? C26A C27A 1.37(2) . ? C26A H26A 0.9300 . ? C26 C27 1.35(3) . ? C26 H26B 0.9300 . ? C26C C27C 1.37(3) . ? C26C H26C 0.9300 . ? C26B C27B 1.33(3) . ? C26B H26D 0.9300 . ? C27E C28E 1.42(2) . ? C27E H27E 0.9300 . ? C27G C28G 1.38(2) . ? C27G H27F 0.9300 . ? C27D C28D 1.37(2) . ? C27D H27G 0.9300 . ? C27F C28F 1.39(2) . ? C27F H27H 0.9300 . ? C27A C28A 1.42(2) . ? C27A H27A 0.9300 . ? C27B C28B 1.39(2) . ? C27B H27B 0.9300 . ? C27C C28C 1.40(3) . ? C27C H27C 0.9300 . ? C27 C28 1.39(2) . ? C27 H27D 0.9300 . ? C28E H28E 0.9300 . ? C28G H28F 0.9300 . ? C28D H28G 0.9300 . ? C28F H28H 0.9300 . ? C28C H28A 0.9300 . ? C28A H28B 0.9300 . ? C28B H28C 0.9300 . ? C28 H28D 0.9300 . ? C31D H31M 0.9600 . ? C31D H31N 0.9600 . ? C31D H31O 0.9600 . ? C31E H31P 0.9600 . ? C31E H31Q 0.9600 . ? C31E H31R 0.9600 . ? C31F H31S 0.9600 . ? C31F H31T 0.9600 . ? C31F H31U 0.9600 . ? C31G H31V 0.9600 . ? C31G H31W 0.9600 . ? C31G H31X 0.9600 . ? C31B H31A 0.9600 . ? C31B H31B 0.9600 . ? C31B H31C 0.9600 . ? C31C H31D 0.9600 . ? C31C H31E 0.9600 . ? C31C H31F 0.9600 . ? C31 H31G 0.9600 . ? C31 H31H 0.9600 . ? C31 H31I 0.9600 . ? C31A H31J 0.9600 . ? C31A H31K 0.9600 . ? C31A H31L 0.9600 . ? C41G C43G 1.46(2) . ? C41G C42G 1.53(2) . ? C41G C44G 1.56(2) . ? C41F C44F 1.53(2) . ? C41F C43F 1.53(2) . ? C41F C42F 1.58(2) . ? C41D C44D 1.49(2) . ? C41D C43D 1.54(2) . ? C41D C42D 1.58(2) . ? C41E C44E 1.48(3) . ? C41E C42E 1.50(3) . ? C41E C43E 1.56(3) . ? C41 C44 1.52(2) . ? C41 C43 1.53(2) . ? C41 C42 1.53(2) . ? C41A C42A 1.49(2) . ? C41A C44A 1.53(2) . ? C41A C43A 1.55(2) . ? C41C C42C 1.47(3) . ? C41C C43C 1.51(3) . ? C41C C44C 1.58(3) . ? C41B C42B 1.47(3) . ? C41B C43B 1.47(3) . ? C41B C44B 1.59(3) . ? C42F H42M 0.9600 . ? C42F H42N 0.9600 . ? C42F H42O 0.9600 . ? C42D H42P 0.9600 . ? C42D H42Q 0.9600 . ? C42D H42R 0.9600 . ? C42G H42S 0.9600 . ? C42G H42T 0.9600 . ? C42G H42U 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C42A H42D 0.9600 . ? C42A H42E 0.9600 . ? C42A H42F 0.9600 . ? C42B H42G 0.9600 . ? C42B H42H 0.9600 . ? C42B H42I 0.9600 . ? C42C H42J 0.9600 . ? C42C H42K 0.9600 . ? C42C H42L 0.9600 . ? C42E H42V 0.9600 . ? C42E H42W 0.9600 . ? C42E H42X 0.9600 . ? C43F H43M 0.9600 . ? C43F H43N 0.9600 . ? C43F H43O 0.9600 . ? C43D H43P 0.9600 . ? C43D H43Q 0.9600 . ? C43D H43R 0.9600 . ? C43G H43S 0.9600 . ? C43G H43T 0.9600 . ? C43G H43U 0.9600 . ? C43E H43V 0.9600 . ? C43E H43W 0.9600 . ? C43E H43X 0.9600 . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C43A H43D 0.9600 . ? C43A H43E 0.9600 . ? C43A H43F 0.9600 . ? C43B H43G 0.9600 . ? C43B H43H 0.9600 . ? C43B H43I 0.9600 . ? C43C H43J 0.9600 . ? C43C H43K 0.9600 . ? C43C H43L 0.9600 . ? C44D H44M 0.9600 . ? C44D H44N 0.9600 . ? C44D H44O 0.9600 . ? C44F H44P 0.9600 . ? C44F H44Q 0.9600 . ? C44F H44R 0.9600 . ? C44G H44S 0.9600 . ? C44G H44T 0.9600 . ? C44G H44U 0.9600 . ? C44E H44V 0.9600 . ? C44E H44W 0.9600 . ? C44E H44X 0.9600 . ? C44A H44A 0.9600 . ? C44A H44B 0.9600 . ? C44A H44C 0.9600 . ? C44 H44D 0.9600 . ? C44 H44E 0.9600 . ? C44 H44F 0.9600 . ? C44B H44G 0.9600 . ? C44B H44H 0.9600 . ? C44B H44I 0.9600 . ? C44C H44J 0.9600 . ? C44C H44K 0.9600 . ? C44C H44L 0.9600 . ? C61G H61I 0.9700 . ? C61G H61J 0.9700 . ? C61F H61K 0.9700 . ? C61F H61L 0.9700 . ? C61E H61M 0.9700 . ? C61E H61N 0.9700 . ? C61D H61O 0.9700 . ? C61D H61P 0.9700 . ? C61C H61A 0.9700 . ? C61C H61B 0.9700 . ? C61 H61C 0.9700 . ? C61 H61D 0.9700 . ? C61B H61E 0.9700 . ? C61B H61F 0.9700 . ? C61A H61G 0.9700 . ? C61A H61H 0.9700 . ? C63F C64F 1.49(2) . ? C63F H63I 0.9700 . ? C63F H63J 0.9700 . ? C63E C64E 1.489(15) . ? C63E H63K 0.9700 . ? C63E H63L 0.9700 . ? C63G C64G 1.477(16) . ? C63G H63M 0.9700 . ? C63G H63N 0.9700 . ? C63D C64D 1.51(2) . ? C63D H63O 0.9700 . ? C63D H63P 0.9700 . ? C63A C64A 1.47(2) . ? C63A H63A 0.9700 . ? C63A H63B 0.9700 . ? C63 C64 1.53(2) . ? C63 H63C 0.9700 . ? C63 H63D 0.9700 . ? C63C C64C 1.48(2) . ? C63C H63E 0.9700 . ? C63C H63F 0.9700 . ? C63B C64B 1.470(17) . ? C63B H63G 0.9700 . ? C63B H63H 0.9700 . ? C64F C65F 1.56(2) . ? C64F H64I 0.9700 . ? C64F H64J 0.9700 . ? C64D C65D 1.54(2) . ? C64D H64K 0.9700 . ? C64D H64L 0.9700 . ? C64E C65E 1.54(2) . ? C64E H64M 0.9700 . ? C64E H64N 0.9700 . ? C64G C65G 1.56(2) . ? C64G H64O 0.9700 . ? C64G H64P 0.9700 . ? C64 C65 1.57(2) . ? C64 H64A 0.9700 . ? C64 H64B 0.9700 . ? C64A C65A 1.51(2) . ? C64A H64C 0.9700 . ? C64A H64D 0.9700 . ? C64C C65C 1.52(2) . ? C64C H64E 0.9700 . ? C64C H64F 0.9700 . ? C64B C65B 1.58(3) . ? C64B H64G 0.9700 . ? C64B H64H 0.9700 . ? C65D C65E 1.49(2) . ? C65D H65I 0.9700 . ? C65D H65J 0.9700 . ? C65G C65F 1.490(16) . ? C65G H65K 0.9700 . ? C65G H65L 0.9700 . ? C65E H65M 0.9700 . ? C65E H65P 0.9700 . ? C65F H65N 0.9700 . ? C65F H65O 0.9700 . ? C65 C65A 1.45(2) . ? C65 H65A 0.9700 . ? C65 H65B 0.9700 . ? C65B C65C 1.48(2) . ? C65B H65C 0.9700 . ? C65B H65D 0.9700 . ? C65C H65E 0.9700 . ? C65C H65F 0.9700 . ? C65A H65G 0.9700 . ? C65A H65H 0.9700 . ? O100 C100 1.33(3) . ? O100 C102 1.36(4) . ? C100 C101 1.447(17) . ? C102 C103 1.495(19) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag F3 I1B F4 113.3(9) . . ? F3 I1B F1 112.6(9) . . ? F4 I1B F1 109.1(8) . . ? F3 I1B F2 108.4(8) . . ? F4 I1B F2 107.0(9) . . ? F1 I1B F2 106.1(8) . . ? F5 I2B F7 115.3(12) . . ? F5 I2B F8 107.9(12) . . ? F7 I2B F8 111.0(12) . . ? F5 I2B F6 110.7(11) . . ? F7 I2B F6 109.1(11) . . ? F8 I2B F6 102.0(12) . . ? F11 I3B F9 111.1(9) . . ? F11 I3B F10 108.2(9) . . ? F9 I3B F10 108.6(8) . . ? F11 I3B F12 112.7(9) . . ? F9 I3B F12 107.9(9) . . ? F10 I3B F12 108.2(9) . . ? F15 I4B F16 114.4(15) . . ? F15 I4B F14 110.2(13) . . ? F16 I4B F14 107.0(13) . . ? F15 I4B F13 111.4(13) . . ? F16 I4B F13 106.2(12) . . ? F14 I4B F13 107.2(11) . . ? F17 I5B F19 112.2(12) . . ? F17 I5B F20 113.2(13) . . ? F19 I5B F20 112.4(13) . . ? F17 I5B F18 106.2(11) . . ? F19 I5B F18 105.2(11) . . ? F20 I5B F18 107.0(12) . . ? C1D O1D Cu3 126.9(9) . . ? C1G O1G Cu4 126.9(10) . . ? C1F O1F Cu3 127.7(10) . . ? O1G C1G C2G 125.0(14) . . ? O1G C1G C6G 116.5(13) . . ? C2G C1G C6G 118.5(14) . . ? O1E C1E C6E 116.8(14) . . ? O1E C1E C2E 126.8(15) . . ? C6E C1E C2E 116.3(15) . . ? O1D C1D C6D 115.4(14) . . ? O1D C1D C2D 124.9(14) . . ? C6D C1D C2D 119.7(15) . . ? C1E O1E Cu4 126.4(10) . . ? O1F C1F C6F 118.2(15) . . ? O1F C1F C2F 123.7(14) . . ? C6F C1F C2F 117.9(15) . . ? O1 Cu1 O1B 159.3(5) . . ? O1 Cu1 N2B 89.9(5) . . ? O1B Cu1 N2B 95.1(5) . . ? O1 Cu1 N2 94.2(5) . . ? O1B Cu1 N2 93.4(5) . . ? N2B Cu1 N2 144.4(6) . . ? C1 O1 Cu1 127.1(10) . . ? C1B O1B Cu1 124.8(10) . . ? C1C O1C Cu2 127.1(11) . . ? C1A O1A Cu2 126.1(10) . . ? O1C C1C C2C 125.6(16) . . ? O1C C1C C6C 116.9(15) . . ? C2C C1C C6C 117.5(15) . . ? O1A C1A C2A 124.0(16) . . ? O1A C1A C6A 116.6(14) . . ? C2A C1A C6A 119.4(15) . . ? O1 C1 C2 125.2(14) . . ? O1 C1 C6 114.7(14) . . ? C2 C1 C6 120.0(15) . . ? O1B C1B C2B 129.1(16) . . ? O1B C1B C6B 112.8(16) . . ? C2B C1B C6B 118.1(18) . . ? C21E N2E C23E 117.4(13) . . ? C21E N2E Cu4 123.5(12) . . ? C23E N2E Cu4 119.1(10) . . ? C21D N2D C23D 121.9(15) . . ? C21D N2D Cu3 120.2(12) . . ? C23D N2D Cu3 117.9(11) . . ? C3E C2E C1E 121.4(17) . . ? C3E C2E C21E 117.1(16) . . ? C1E C2E C21E 121.4(15) . . ? C21G N2G C23G 115.0(14) . . ? C21G N2G Cu4 125.1(12) . . ? C23G N2G Cu4 119.8(10) . . ? C3G C2G C1G 118.8(14) . . ? C3G C2G C21G 118.9(14) . . ? C1G C2G C21G 122.3(14) . . ? C21F N2F C23F 114.2(13) . . ? C21F N2F Cu3 122.7(11) . . ? C23F N2F Cu3 123.0(10) . . ? C1D C2D C21D 122.5(17) . . ? C1D C2D C3D 118.3(15) . . ? C21D C2D C3D 119.0(16) . . ? C21F C2F C3F 117.6(14) . . ? C21F C2F C1F 124.0(15) . . ? C3F C2F C1F 118.4(14) . . ? O1A Cu2 O1C 157.9(5) . . ? O1A Cu2 N2A 95.0(5) . . ? O1C Cu2 N2A 92.0(5) . . ? O1A Cu2 N2C 93.5(5) . . ? O1C Cu2 N2C 92.0(5) . . ? N2A Cu2 N2C 146.8(5) . . ? C21C N2C C23C 117.2(14) . . ? C21C N2C Cu2 124.5(12) . . ? C23C N2C Cu2 118.2(11) . . ? C21C C2C C3C 117.0(16) . . ? C21C C2C C1C 123.4(15) . . ? C3C C2C C1C 119.6(16) . . ? C21A N2A C23A 117.3(14) . . ? C21A N2A Cu2 121.7(12) . . ? C23A N2A Cu2 121.0(11) . . ? C21B N2B C23B 115.2(15) . . ? C21B N2B Cu1 123.3(12) . . ? C23B N2B Cu1 121.5(12) . . ? C1 C2 C3 119.3(14) . . ? C1 C2 C21 124.2(15) . . ? C3 C2 C21 116.4(14) . . ? C21 N2 C23 115.4(15) . . ? C21 N2 Cu1 123.3(12) . . ? C23 N2 Cu1 121.1(11) . . ? C1A C2A C21A 125.6(16) . . ? C1A C2A C3A 118.1(16) . . ? C21A C2A C3A 116.3(15) . . ? C1B C2B C3B 121.3(17) . . ? C1B C2B C21B 122.4(18) . . ? C3B C2B C21B 116.2(17) . . ? O1D Cu3 O1F 161.1(5) . . ? O1D Cu3 N2F 92.3(5) . . ? O1F Cu3 N2F 94.5(5) . . ? O1D Cu3 N2D 93.8(5) . . ? O1F Cu3 N2D 89.0(5) . . ? N2F Cu3 N2D 150.4(6) . . ? C63G N3G C31G 110.7(13) . . ? C63G N3G C61G 114.3(13) . . ? C31G N3G C61G 112.5(12) . . ? C63G N3G H3G 106.2 . . ? C31G N3G H3G 106.2 . . ? C61G N3G H3G 106.2 . . ? C4F C3F C2F 125.0(15) . . ? C4F C3F H3FA 117.5 . . ? C2F C3F H3FA 117.5 . . ? C61E N3E C63E 117.6(14) . . ? C61E N3E C31E 112.0(14) . . ? C63E N3E C31E 108.1(13) . . ? C61E N3E H3E 106.1 . . ? C63E N3E H3E 106.1 . . ? C31E N3E H3E 106.1 . . ? C63D N3D C61D 111.2(12) . . ? C63D N3D C31D 112.8(13) . . ? C61D N3D C31D 111.1(13) . . ? C63D N3D H3D 107.1 . . ? C61D N3D H3D 107.1 . . ? C31D N3D H3D 107.1 . . ? C4D C3D C2D 123.4(17) . . ? C4D C3D H3DA 118.3 . . ? C2D C3D H3DA 118.3 . . ? C31F N3F C61F 112.2(14) . . ? C31F N3F C63F 110.0(13) . . ? C61F N3F C63F 112.1(13) . . ? C31F N3F H3F 107.4 . . ? C61F N3F H3F 107.4 . . ? C63F N3F H3F 107.4 . . ? C4G C3G C2G 123.5(15) . . ? C4G C3G H3GA 118.2 . . ? C2G C3G H3GA 118.2 . . ? C2E C3E C4E 124(2) . . ? C2E C3E H3EA 118.2 . . ? C4E C3E H3EA 118.2 . . ? C61A N3A C63A 110.2(12) . . ? C61A N3A C31A 111.5(13) . . ? C63A N3A C31A 111.0(13) . . ? C61A N3A H3AB 108.0 . . ? C63A N3A H3AB 108.0 . . ? C31A N3A H3AB 108.0 . . ? C61C N3C C63C 112.2(15) . . ? C61C N3C C31C 113.0(16) . . ? C63C N3C C31C 109.9(14) . . ? C61C N3C H3C 107.1 . . ? C63C N3C H3C 107.1 . . ? C31C N3C H3C 107.1 . . ? C4B C3B C2B 122(2) . . ? C4B C3B H3BA 119.1 . . ? C2B C3B H3BA 119.1 . . ? C63 N3 C61 113.2(13) . . ? C63 N3 C31 111.7(13) . . ? C61 N3 C31 111.3(13) . . ? C63 N3 H3 106.7 . . ? C61 N3 H3 106.7 . . ? C31 N3 H3 106.7 . . ? C61B N3B C31B 113.7(17) . . ? C61B N3B C63B 107.5(16) . . ? C31B N3B C63B 115.0(16) . . ? C61B N3B H3B 106.7 . . ? C31B N3B H3B 106.7 . . ? C63B N3B H3B 106.7 . . ? C4A C3A C2A 123.0(16) . . ? C4A C3A H3AA 118.5 . . ? C2A C3A H3AA 118.5 . . ? C4 C3 C2 121.4(15) . . ? C4 C3 H3A 119.3 . . ? C2 C3 H3A 119.3 . . ? C4C C3C C2C 122.6(17) . . ? C4C C3C H3CA 118.7 . . ? C2C C3C H3CA 118.7 . . ? O1G Cu4 O1E 154.4(5) . . ? O1G Cu4 N2G 94.3(5) . . ? O1E Cu4 N2G 95.6(5) . . ? O1G Cu4 N2E 92.9(5) . . ? O1E Cu4 N2E 94.4(5) . . ? N2G Cu4 N2E 140.2(5) . . ? C3D C4D C5D 117.9(17) . . ? C3D C4D C41D 126.1(16) . . ? C5D C4D C41D 116.0(14) . . ? C3G C4G C5G 116.8(14) . . ? C3G C4G C41G 124.7(14) . . ? C5G C4G C41G 118.6(14) . . ? C3F C4F C5F 116.2(15) . . ? C3F C4F C41F 127.3(15) . . ? C5F C4F C41F 116.4(14) . . ? C3E C4E C5E 118(2) . . ? C3E C4E C41E 125(2) . . ? C5E C4E C41E 117(2) . . ? C3A C4A C5A 117.6(17) . . ? C3A C4A C41A 123.4(16) . . ? C5A C4A C41A 119.0(17) . . ? C5B C4B C3B 115(2) . . ? C5B C4B C41B 126(2) . . ? C3B C4B C41B 119(2) . . ? C3 C4 C5 116.6(16) . . ? C3 C4 C41 122.8(15) . . ? C5 C4 C41 120.6(14) . . ? C3C C4C C5C 118.1(17) . . ? C3C C4C C41C 125.1(16) . . ? C5C C4C C41C 116.3(16) . . ? C6G C5G C4G 122.5(15) . . ? C6G C5G H5GA 118.7 . . ? C4G C5G H5GA 118.7 . . ? C6D C5D C4D 122.2(16) . . ? C6D C5D H5DA 118.9 . . ? C4D C5D H5DA 118.9 . . ? C4E C5E C6E 119(2) . . ? C4E C5E H5EA 120.5 . . ? C6E C5E H5EA 120.5 . . ? C6F C5F C4F 121.0(15) . . ? C6F C5F H5FA 119.5 . . ? C4F C5F H5FA 119.5 . . ? C4A C5A C6A 122.0(18) . . ? C4A C5A H5AA 119.0 . . ? C6A C5A H5AA 119.0 . . ? C6 C5 C4 124.0(15) . . ? C6 C5 H5A 118.0 . . ? C4 C5 H5A 118.0 . . ? C6C C5C C4C 121.1(18) . . ? C6C C5C H5CA 119.5 . . ? C4C C5C H5CA 119.5 . . ? C4B C5B C6B 128(2) . . ? C4B C5B H5BA 115.8 . . ? C6B C5B H5BA 115.8 . . ? C5G C6G C1G 119.7(14) . . ? C5G C6G C61G 123.4(15) . . ? C1G C6G C61G 116.8(13) . . ? C1D C6D C5D 118.4(16) . . ? C1D C6D C61D 117.6(16) . . ? C5D C6D C61D 124.1(16) . . ? C5F C6F C1F 121.4(16) . . ? C5F C6F C61F 122.0(15) . . ? C1F C6F C61F 116.6(16) . . ? C1E C6E C5E 121.3(16) . . ? C1E C6E C61E 116.6(15) . . ? C5E C6E C61E 122.1(17) . . ? C5 C6 C1 118.6(14) . . ? C5 C6 C61 122.2(14) . . ? C1 C6 C61 119.1(15) . . ? C5A C6A C1A 120.0(15) . . ? C5A C6A C61A 123.7(16) . . ? C1A C6A C61A 116.3(15) . . ? C61B C6B C5B 126(2) . . ? C61B C6B C1B 119(2) . . ? C5B C6B C1B 115.5(18) . . ? C5C C6C C1C 120.8(17) . . ? C5C C6C C61C 122.6(18) . . ? C1C C6C C61C 116.6(16) . . ? N2F C21F C2F 126.9(15) . . ? N2F C21F H21E 116.5 . . ? C2F C21F H21E 116.5 . . ? N2G C21G C2G 125.3(16) . . ? N2G C21G H21F 117.4 . . ? C2G C21G H21F 117.4 . . ? N2E C21E C2E 127.4(15) . . ? N2E C21E H21G 116.3 . . ? C2E C21E H21G 116.3 . . ? N2D C21D C2D 130.1(17) . . ? N2D C21D H21H 115.0 . . ? C2D C21D H21H 115.0 . . ? N2A C21A C2A 127.2(16) . . ? N2A C21A H21A 116.4 . . ? C2A C21A H21A 116.4 . . ? N2C C21C C2C 126.2(16) . . ? N2C C21C H21B 116.9 . . ? C2C C21C H21B 116.9 . . ? N2 C21 C2 125.8(16) . . ? N2 C21 H21C 117.1 . . ? C2 C21 H21C 117.1 . . ? N2B C21B C2B 125.0(17) . . ? N2B C21B H21D 117.5 . . ? C2B C21B H21D 117.5 . . ? C28G C23G C24G 117.6(16) . . ? C28G C23G N2G 119.5(14) . . ? C24G C23G N2G 122.9(15) . . ? C28E C23E C24E 119.2(15) . . ? C28E C23E N2E 118.8(14) . . ? C24E C23E N2E 121.9(14) . . ? C28D C23D N2D 119.8(15) . . ? C28D C23D C24D 120.2(16) . . ? N2D C23D C24D 119.9(16) . . ? C28F C23F C24F 120.1(16) . . ? C28F C23F N2F 121.7(15) . . ? C24F C23F N2F 118.2(15) . . ? C28A C23A N2A 121.1(14) . . ? C28A C23A C24A 117.9(15) . . ? N2A C23A C24A 121.0(15) . . ? C24B C23B N2B 121.1(19) . . ? C24B C23B C28B 120.7(19) . . ? N2B C23B C28B 118.2(17) . . ? C24 C23 C28 121.1(17) . . ? C24 C23 N2 121.1(17) . . ? C28 C23 N2 117.7(16) . . ? C28C C23C C24C 119.5(19) . . ? C28C C23C N2C 120.7(17) . . ? C24C C23C N2C 119.8(16) . . ? C25D C24D C23D 120.6(18) . . ? C25D C24D H24E 119.7 . . ? C23D C24D H24E 119.7 . . ? C23E C24E C25E 119.2(16) . . ? C23E C24E H24F 120.4 . . ? C25E C24E H24F 120.4 . . ? C25G C24G C23G 118.7(17) . . ? C25G C24G H24G 120.6 . . ? C23G C24G H24G 120.6 . . ? C23F C24F C25F 118.3(16) . . ? C23F C24F H24H 120.9 . . ? C25F C24F H24H 120.9 . . ? C25A C24A C23A 121.3(17) . . ? C25A C24A H24A 119.4 . . ? C23A C24A H24A 119.4 . . ? C23B C24B C25B 121(2) . . ? C23B C24B H24B 119.3 . . ? C25B C24B H24B 119.3 . . ? C23 C24 C25 118.6(19) . . ? C23 C24 H24C 120.7 . . ? C25 C24 H24C 120.7 . . ? C23C C24C C25C 115.8(19) . . ? C23C C24C H24D 122.1 . . ? C25C C24C H24D 122.1 . . ? C26F C25F C24F 120.0(17) . . ? C26F C25F H25E 120.0 . . ? C24F C25F H25E 120.0 . . ? C26E C25E C24E 120.8(17) . . ? C26E C25E H25F 119.6 . . ? C24E C25E H25F 119.6 . . ? C26D C25D C24D 118.5(18) . . ? C26D C25D H25G 120.7 . . ? C24D C25D H25G 120.7 . . ? C26G C25G C24G 121.9(19) . . ? C26G C25G H25H 119.0 . . ? C24G C25G H25H 119.0 . . ? C24A C25A C26A 121.3(17) . . ? C24A C25A H25A 119.4 . . ? C26A C25A H25A 119.4 . . ? C26 C25 C24 120(2) . . ? C26 C25 H25B 119.9 . . ? C24 C25 H25B 119.9 . . ? C26C C25C C24C 124(2) . . ? C26C C25C H25C 118.1 . . ? C24C C25C H25C 118.1 . . ? C24B C25B C26B 116(2) . . ? C24B C25B H25D 121.9 . . ? C26B C25B H25D 121.9 . . ? C25E C26E C27E 122.5(17) . . ? C25E C26E H26E 118.8 . . ? C27E C26E H26E 118.8 . . ? C25G C26G C27G 121.5(19) . . ? C25G C26G H26F 119.3 . . ? C27G C26G H26F 119.3 . . ? C27F C26F C25F 120.1(18) . . ? C27F C26F H26G 120.0 . . ? C25F C26F H26G 120.0 . . ? C25D C26D C27D 119.8(17) . . ? C25D C26D H26H 120.1 . . ? C27D C26D H26H 120.1 . . ? C27A C26A C25A 119.1(17) . . ? C27A C26A H26A 120.4 . . ? C25A C26A H26A 120.4 . . ? C25 C26 C27 121(2) . . ? C25 C26 H26B 119.5 . . ? C27 C26 H26B 119.5 . . ? C25C C26C C27C 118(2) . . ? C25C C26C H26C 120.8 . . ? C27C C26C H26C 120.8 . . ? C27B C26B C25B 122(2) . . ? C27B C26B H26D 119.1 . . ? C25B C26B H26D 119.1 . . ? C26E C27E C28E 117.8(16) . . ? C26E C27E H27E 121.1 . . ? C28E C27E H27E 121.1 . . ? C26G C27G C28G 119.6(17) . . ? C26G C27G H27F 120.2 . . ? C28G C27G H27F 120.2 . . ? C28D C27D C26D 122.5(18) . . ? C28D C27D H27G 118.7 . . ? C26D C27D H27G 118.7 . . ? C26F C27F C28F 121.2(18) . . ? C26F C27F H27H 119.4 . . ? C28F C27F H27H 119.4 . . ? C26A C27A C28A 119.5(16) . . ? C26A C27A H27A 120.2 . . ? C28A C27A H27A 120.2 . . ? C26B C27B C28B 121(2) . . ? C26B C27B H27B 119.7 . . ? C28B C27B H27B 119.7 . . ? C26C C27C C28C 122(2) . . ? C26C C27C H27C 118.8 . . ? C28C C27C H27C 118.8 . . ? C26 C27 C28 121(2) . . ? C26 C27 H27D 119.7 . . ? C28 C27 H27D 119.7 . . ? C23E C28E C27E 120.5(15) . . ? C23E C28E H28E 119.8 . . ? C27E C28E H28E 119.8 . . ? C27G C28G C23G 120.6(16) . . ? C27G C28G H28F 119.7 . . ? C23G C28G H28F 119.7 . . ? C27D C28D C23D 118.3(16) . . ? C27D C28D H28G 120.8 . . ? C23D C28D H28G 120.8 . . ? C23F C28F C27F 120.4(17) . . ? C23F C28F H28H 119.8 . . ? C27F C28F H28H 119.8 . . ? C23C C28C C27C 120(2) . . ? C23C C28C H28A 120.2 . . ? C27C C28C H28A 120.2 . . ? C23A C28A C27A 120.8(15) . . ? C23A C28A H28B 119.6 . . ? C27A C28A H28B 119.6 . . ? C27B C28B C23B 119.1(18) . . ? C27B C28B H28C 120.5 . . ? C23B C28B H28C 120.5 . . ? C27 C28 C23 118.2(19) . . ? C27 C28 H28D 120.9 . . ? C23 C28 H28D 120.9 . . ? N3D C31D H31M 109.5 . . ? N3D C31D H31N 109.5 . . ? H31M C31D H31N 109.5 . . ? N3D C31D H31O 109.5 . . ? H31M C31D H31O 109.5 . . ? H31N C31D H31O 109.5 . . ? N3E C31E H31P 109.5 . . ? N3E C31E H31Q 109.5 . . ? H31P C31E H31Q 109.5 . . ? N3E C31E H31R 109.5 . . ? H31P C31E H31R 109.5 . . ? H31Q C31E H31R 109.5 . . ? N3F C31F H31S 109.5 . . ? N3F C31F H31T 109.5 . . ? H31S C31F H31T 109.5 . . ? N3F C31F H31U 109.5 . . ? H31S C31F H31U 109.5 . . ? H31T C31F H31U 109.5 . . ? N3G C31G H31V 109.5 . . ? N3G C31G H31W 109.5 . . ? H31V C31G H31W 109.5 . . ? N3G C31G H31X 109.5 . . ? H31V C31G H31X 109.5 . . ? H31W C31G H31X 109.5 . . ? N3B C31B H31A 109.5 . . ? N3B C31B H31B 109.5 . . ? H31A C31B H31B 109.5 . . ? N3B C31B H31C 109.5 . . ? H31A C31B H31C 109.5 . . ? H31B C31B H31C 109.5 . . ? N3C C31C H31D 109.5 . . ? N3C C31C H31E 109.5 . . ? H31D C31C H31E 109.5 . . ? N3C C31C H31F 109.5 . . ? H31D C31C H31F 109.5 . . ? H31E C31C H31F 109.5 . . ? N3 C31 H31G 109.5 . . ? N3 C31 H31H 109.5 . . ? H31G C31 H31H 109.5 . . ? N3 C31 H31I 109.5 . . ? H31G C31 H31I 109.5 . . ? H31H C31 H31I 109.5 . . ? N3A C31A H31J 109.5 . . ? N3A C31A H31K 109.5 . . ? H31J C31A H31K 109.5 . . ? N3A C31A H31L 109.5 . . ? H31J C31A H31L 109.5 . . ? H31K C31A H31L 109.5 . . ? C43G C41G C4G 110.3(14) . . ? C43G C41G C42G 110.0(14) . . ? C4G C41G C42G 111.6(14) . . ? C43G C41G C44G 108.8(15) . . ? C4G C41G C44G 108.7(14) . . ? C42G C41G C44G 107.3(14) . . ? C4F C41F C44F 111.2(15) . . ? C4F C41F C43F 109.7(15) . . ? C44F C41F C43F 112.1(16) . . ? C4F C41F C42F 108.7(14) . . ? C44F C41F C42F 107.3(15) . . ? C43F C41F C42F 107.7(15) . . ? C44D C41D C43D 110.0(15) . . ? C44D C41D C4D 110.7(15) . . ? C43D C41D C4D 110.0(14) . . ? C44D C41D C42D 107.7(14) . . ? C43D C41D C42D 109.0(14) . . ? C4D C41D C42D 109.5(13) . . ? C44E C41E C42E 111(2) . . ? C44E C41E C43E 103(2) . . ? C42E C41E C43E 120(2) . . ? C44E C41E C4E 108(2) . . ? C42E C41E C4E 107(2) . . ? C43E C41E C4E 108(2) . . ? C4 C41 C44 112.3(15) . . ? C4 C41 C43 109.2(16) . . ? C44 C41 C43 106.6(16) . . ? C4 C41 C42 111.8(15) . . ? C44 C41 C42 107.0(16) . . ? C43 C41 C42 109.9(16) . . ? C42A C41A C4A 112.6(15) . . ? C42A C41A C44A 111.2(15) . . ? C4A C41A C44A 109.4(14) . . ? C42A C41A C43A 108.7(14) . . ? C4A C41A C43A 105.7(14) . . ? C44A C41A C43A 109.0(15) . . ? C42C C41C C43C 112(2) . . ? C42C C41C C44C 109.5(18) . . ? C43C C41C C44C 108.2(19) . . ? C42C C41C C4C 111.2(17) . . ? C43C C41C C4C 108.1(17) . . ? C44C C41C C4C 108.1(17) . . ? C42B C41B C43B 114(3) . . ? C42B C41B C4B 106(2) . . ? C43B C41B C4B 109(2) . . ? C42B C41B C44B 105(2) . . ? C43B C41B C44B 109(2) . . ? C4B C41B C44B 113(2) . . ? C41F C42F H42M 109.5 . . ? C41F C42F H42N 109.5 . . ? H42M C42F H42N 109.5 . . ? C41F C42F H42O 109.5 . . ? H42M C42F H42O 109.5 . . ? H42N C42F H42O 109.5 . . ? C41D C42D H42P 109.5 . . ? C41D C42D H42Q 109.5 . . ? H42P C42D H42Q 109.5 . . ? C41D C42D H42R 109.5 . . ? H42P C42D H42R 109.5 . . ? H42Q C42D H42R 109.5 . . ? C41G C42G H42S 109.5 . . ? C41G C42G H42T 109.5 . . ? H42S C42G H42T 109.5 . . ? C41G C42G H42U 109.5 . . ? H42S C42G H42U 109.5 . . ? H42T C42G H42U 109.5 . . ? C41 C42 H42A 109.5 . . ? C41 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C41 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C41A C42A H42D 109.5 . . ? C41A C42A H42E 109.5 . . ? H42D C42A H42E 109.5 . . ? C41A C42A H42F 109.5 . . ? H42D C42A H42F 109.5 . . ? H42E C42A H42F 109.5 . . ? C41B C42B H42G 109.5 . . ? C41B C42B H42H 109.5 . . ? H42G C42B H42H 109.5 . . ? C41B C42B H42I 109.5 . . ? H42G C42B H42I 109.5 . . ? H42H C42B H42I 109.5 . . ? C41C C42C H42J 109.5 . . ? C41C C42C H42K 109.5 . . ? H42J C42C H42K 109.5 . . ? C41C C42C H42L 109.5 . . ? H42J C42C H42L 109.5 . . ? H42K C42C H42L 109.5 . . ? C41E C42E H42V 109.5 . . ? C41E C42E H42W 109.5 . . ? H42V C42E H42W 109.5 . . ? C41E C42E H42X 109.5 . . ? H42V C42E H42X 109.5 . . ? H42W C42E H42X 109.5 . . ? C41F C43F H43M 109.5 . . ? C41F C43F H43N 109.5 . . ? H43M C43F H43N 109.5 . . ? C41F C43F H43O 109.5 . . ? H43M C43F H43O 109.5 . . ? H43N C43F H43O 109.5 . . ? C41D C43D H43P 109.5 . . ? C41D C43D H43Q 109.5 . . ? H43P C43D H43Q 109.5 . . ? C41D C43D H43R 109.5 . . ? H43P C43D H43R 109.5 . . ? H43Q C43D H43R 109.5 . . ? C41G C43G H43S 109.5 . . ? C41G C43G H43T 109.5 . . ? H43S C43G H43T 109.5 . . ? C41G C43G H43U 109.5 . . ? H43S C43G H43U 109.5 . . ? H43T C43G H43U 109.5 . . ? C41E C43E H43V 109.5 . . ? C41E C43E H43W 109.5 . . ? H43V C43E H43W 109.5 . . ? C41E C43E H43X 109.5 . . ? H43V C43E H43X 109.5 . . ? H43W C43E H43X 109.5 . . ? C41 C43 H43A 109.5 . . ? C41 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C41 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41A C43A H43D 109.5 . . ? C41A C43A H43E 109.5 . . ? H43D C43A H43E 109.5 . . ? C41A C43A H43F 109.5 . . ? H43D C43A H43F 109.5 . . ? H43E C43A H43F 109.5 . . ? C41B C43B H43G 109.5 . . ? C41B C43B H43H 109.5 . . ? H43G C43B H43H 109.5 . . ? C41B C43B H43I 109.5 . . ? H43G C43B H43I 109.5 . . ? H43H C43B H43I 109.5 . . ? C41C C43C H43J 109.5 . . ? C41C C43C H43K 109.5 . . ? H43J C43C H43K 109.5 . . ? C41C C43C H43L 109.5 . . ? H43J C43C H43L 109.5 . . ? H43K C43C H43L 109.5 . . ? C41D C44D H44M 109.5 . . ? C41D C44D H44N 109.5 . . ? H44M C44D H44N 109.5 . . ? C41D C44D H44O 109.5 . . ? H44M C44D H44O 109.5 . . ? H44N C44D H44O 109.5 . . ? C41F C44F H44P 109.5 . . ? C41F C44F H44Q 109.5 . . ? H44P C44F H44Q 109.5 . . ? C41F C44F H44R 109.5 . . ? H44P C44F H44R 109.5 . . ? H44Q C44F H44R 109.5 . . ? C41G C44G H44S 109.5 . . ? C41G C44G H44T 109.5 . . ? H44S C44G H44T 109.5 . . ? C41G C44G H44U 109.5 . . ? H44S C44G H44U 109.5 . . ? H44T C44G H44U 109.5 . . ? C41E C44E H44V 109.5 . . ? C41E C44E H44W 109.5 . . ? H44V C44E H44W 109.5 . . ? C41E C44E H44X 109.5 . . ? H44V C44E H44X 109.5 . . ? H44W C44E H44X 109.5 . . ? C41A C44A H44A 109.5 . . ? C41A C44A H44B 109.5 . . ? H44A C44A H44B 109.5 . . ? C41A C44A H44C 109.5 . . ? H44A C44A H44C 109.5 . . ? H44B C44A H44C 109.5 . . ? C41 C44 H44D 109.5 . . ? C41 C44 H44E 109.5 . . ? H44D C44 H44E 109.5 . . ? C41 C44 H44F 109.5 . . ? H44D C44 H44F 109.5 . . ? H44E C44 H44F 109.5 . . ? C41B C44B H44G 109.5 . . ? C41B C44B H44H 109.5 . . ? H44G C44B H44H 109.5 . . ? C41B C44B H44I 109.5 . . ? H44G C44B H44I 109.5 . . ? H44H C44B H44I 109.5 . . ? C41C C44C H44J 109.5 . . ? C41C C44C H44K 109.5 . . ? H44J C44C H44K 109.5 . . ? C41C C44C H44L 109.5 . . ? H44J C44C H44L 109.5 . . ? H44K C44C H44L 109.5 . . ? N3G C61G C6G 109.7(12) . . ? N3G C61G H61I 109.7 . . ? C6G C61G H61I 109.7 . . ? N3G C61G H61J 109.7 . . ? C6G C61G H61J 109.7 . . ? H61I C61G H61J 108.2 . . ? N3F C61F C6F 110.4(13) . . ? N3F C61F H61K 109.6 . . ? C6F C61F H61K 109.6 . . ? N3F C61F H61L 109.6 . . ? C6F C61F H61L 109.6 . . ? H61K C61F H61L 108.1 . . ? N3E C61E C6E 113.1(14) . . ? N3E C61E H61M 109.0 . . ? C6E C61E H61M 109.0 . . ? N3E C61E H61N 109.0 . . ? C6E C61E H61N 109.0 . . ? H61M C61E H61N 107.8 . . ? N3D C61D C6D 108.9(13) . . ? N3D C61D H61O 109.9 . . ? C6D C61D H61O 109.9 . . ? N3D C61D H61P 109.9 . . ? C6D C61D H61P 109.9 . . ? H61O C61D H61P 108.3 . . ? N3C C61C C6C 108.8(16) . . ? N3C C61C H61A 109.9 . . ? C6C C61C H61A 109.9 . . ? N3C C61C H61B 109.9 . . ? C6C C61C H61B 109.9 . . ? H61A C61C H61B 108.3 . . ? N3 C61 C6 112.6(13) . . ? N3 C61 H61C 109.1 . . ? C6 C61 H61C 109.1 . . ? N3 C61 H61D 109.1 . . ? C6 C61 H61D 109.1 . . ? H61C C61 H61D 107.8 . . ? C6B C61B N3B 111.4(18) . . ? C6B C61B H61E 109.3 . . ? N3B C61B H61E 109.3 . . ? C6B C61B H61F 109.3 . . ? N3B C61B H61F 109.3 . . ? H61E C61B H61F 108.0 . . ? C6A C61A N3A 108.6(13) . . ? C6A C61A H61G 110.0 . . ? N3A C61A H61G 110.0 . . ? C6A C61A H61H 110.0 . . ? N3A C61A H61H 110.0 . . ? H61G C61A H61H 108.3 . . ? C64F C63F N3F 113.7(15) . . ? C64F C63F H63I 108.8 . . ? N3F C63F H63I 108.8 . . ? C64F C63F H63J 108.8 . . ? N3F C63F H63J 108.8 . . ? H63I C63F H63J 107.7 . . ? C64E C63E N3E 111.8(14) . . ? C64E C63E H63K 109.3 . . ? N3E C63E H63K 109.3 . . ? C64E C63E H63L 109.3 . . ? N3E C63E H63L 109.3 . . ? H63K C63E H63L 107.9 . . ? N3G C63G C64G 116.0(16) . . ? N3G C63G H63M 108.3 . . ? C64G C63G H63M 108.3 . . ? N3G C63G H63N 108.3 . . ? C64G C63G H63N 108.3 . . ? H63M C63G H63N 107.4 . . ? N3D C63D C64D 112.8(13) . . ? N3D C63D H63O 109.0 . . ? C64D C63D H63O 109.0 . . ? N3D C63D H63P 109.0 . . ? C64D C63D H63P 109.0 . . ? H63O C63D H63P 107.8 . . ? C64A C63A N3A 115.2(15) . . ? C64A C63A H63A 108.5 . . ? N3A C63A H63A 108.5 . . ? C64A C63A H63B 108.5 . . ? N3A C63A H63B 108.5 . . ? H63A C63A H63B 107.5 . . ? N3 C63 C64 114.6(13) . . ? N3 C63 H63C 108.6 . . ? C64 C63 H63C 108.6 . . ? N3 C63 H63D 108.6 . . ? C64 C63 H63D 108.6 . . ? H63C C63 H63D 107.6 . . ? C64C C63C N3C 109.2(16) . . ? C64C C63C H63E 109.8 . . ? N3C C63C H63E 109.8 . . ? C64C C63C H63F 109.8 . . ? N3C C63C H63F 109.8 . . ? H63E C63C H63F 108.3 . . ? C64B C63B N3B 108.3(19) . . ? C64B C63B H63G 110.0 . . ? N3B C63B H63G 110.0 . . ? C64B C63B H63H 110.0 . . ? N3B C63B H63H 110.0 . . ? H63G C63B H63H 108.4 . . ? C63F C64F C65F 107.6(15) . . ? C63F C64F H64I 110.2 . . ? C65F C64F H64I 110.2 . . ? C63F C64F H64J 110.2 . . ? C65F C64F H64J 110.2 . . ? H64I C64F H64J 108.5 . . ? C63D C64D C65D 111.9(14) . . ? C63D C64D H64K 109.2 . . ? C65D C64D H64K 109.2 . . ? C63D C64D H64L 109.2 . . ? C65D C64D H64L 109.2 . . ? H64K C64D H64L 107.9 . . ? C63E C64E C65E 108.3(15) . . ? C63E C64E H64M 110.0 . . ? C65E C64E H64M 110.0 . . ? C63E C64E H64N 110.0 . . ? C65E C64E H64N 110.0 . . ? H64M C64E H64N 108.4 . . ? C63G C64G C65G 115.7(17) . . ? C63G C64G H64O 108.4 . . ? C65G C64G H64O 108.4 . . ? C63G C64G H64P 108.4 . . ? C65G C64G H64P 108.4 . . ? H64O C64G H64P 107.4 . . ? C63 C64 C65 112.4(14) . . ? C63 C64 H64A 109.1 . . ? C65 C64 H64A 109.1 . . ? C63 C64 H64B 109.1 . . ? C65 C64 H64B 109.1 . . ? H64A C64 H64B 107.9 . . ? C63A C64A C65A 113.5(16) . . ? C63A C64A H64C 108.9 . . ? C65A C64A H64C 108.9 . . ? C63A C64A H64D 108.9 . . ? C65A C64A H64D 108.9 . . ? H64C C64A H64D 107.7 . . ? C63C C64C C65C 113.9(17) . . ? C63C C64C H64E 108.8 . . ? C65C C64C H64E 108.8 . . ? C63C C64C H64F 108.8 . . ? C65C C64C H64F 108.8 . . ? H64E C64C H64F 107.7 . . ? C63B C64B C65B 106.5(19) . . ? C63B C64B H64G 110.4 . . ? C65B C64B H64G 110.4 . . ? C63B C64B H64H 110.4 . . ? C65B C64B H64H 110.4 . . ? H64G C64B H64H 108.6 . . ? C65E C65D C64D 114.6(15) . . ? C65E C65D H65I 108.6 . . ? C64D C65D H65I 108.6 . . ? C65E C65D H65J 108.6 . . ? C64D C65D H65J 108.6 . . ? H65I C65D H65J 107.6 . . ? C65F C65G C64G 114.6(16) . . ? C65F C65G H65K 108.6 . . ? C64G C65G H65K 108.6 . . ? C65F C65G H65L 108.6 . . ? C64G C65G H65L 108.6 . . ? H65K C65G H65L 107.6 . . ? C65D C65E C64E 118.5(15) . . ? C65D C65E H65M 107.7 . . ? C64E C65E H65M 107.7 . . ? C65D C65E H65P 107.7 . . ? C64E C65E H65P 107.7 . . ? H65M C65E H65P 107.1 . . ? C65G C65F C64F 111.7(16) . . ? C65G C65F H65N 109.3 . . ? C64F C65F H65N 109.3 . . ? C65G C65F H65O 109.3 . . ? C64F C65F H65O 109.3 . . ? H65N C65F H65O 107.9 . . ? C65A C65 C64 109.3(15) . . ? C65A C65 H65A 109.8 . . ? C64 C65 H65A 109.8 . . ? C65A C65 H65B 109.8 . . ? C64 C65 H65B 109.8 . . ? H65A C65 H65B 108.3 . . ? C65C C65B C64B 104.0(16) . . ? C65C C65B H65C 111.0 . . ? C64B C65B H65C 111.0 . . ? C65C C65B H65D 111.0 . . ? C64B C65B H65D 111.0 . . ? H65C C65B H65D 109.0 . . ? C65B C65C C64C 114.7(17) . . ? C65B C65C H65E 108.6 . . ? C64C C65C H65E 108.6 . . ? C65B C65C H65F 108.6 . . ? C64C C65C H65F 108.6 . . ? H65E C65C H65F 107.6 . . ? C65 C65A C64A 117.2(16) . . ? C65 C65A H65G 108.0 . . ? C64A C65A H65G 108.0 . . ? C65 C65A H65H 108.0 . . ? C64A C65A H65H 108.0 . . ? H65G C65A H65H 107.2 . . ? C100 O100 C102 115(3) . . ? O100 C100 C101 117(3) . . ? O100 C102 C103 116(3) . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 23.82 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 2.688 _refine_diff_density_min -1.194 _refine_diff_density_rms 0.141 # Attachment 'NO3_B922998A.cif' data_samb3a _database_code_depnum_ccdc_archive 'CCDC 753221' #TrackingRef 'NO3_B922998A.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; [Cu2(C44H56O2N4)2(NO3)]NO3[PF6]2 ; _chemical_name_common (Cu2(C44H56O2N4)2(NO3))NO3(PF6)2 _chemical_melting_point ? _chemical_formula_moiety 'C88 H116 Cu2 N8 O4, 3(F6 P), 2(N O3)' _chemical_formula_sum 'C88 H116 Cu2 F18 N10 O10 P3' _chemical_formula_weight 2035.90 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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 orthorhombic _symmetry_space_group_name_H-M Ibca _symmetry_space_group_name_Hall '-I 2b 2c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, -y+1/2, z+1' '-x+1/2, y+1, -z+1' 'x+1, -y+1, -z+1/2' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' '-x+1/2, -y+1/2, -z+1/2' 'x, y+1/2, -z' 'x+1/2, -y, z' '-x, y, z+1/2' _cell_length_a 20.4935(4) _cell_length_b 24.4709(4) _cell_length_c 38.6274(8) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 19371.4(6) _cell_formula_units_Z 8 _cell_measurement_temperature 159(2) _cell_measurement_reflns_used 1298 _cell_measurement_theta_min 2.8 _cell_measurement_theta_max 26.4 _exptl_crystal_description block _exptl_crystal_colour brown _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.12 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.396 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 8472 _exptl_absorpt_coefficient_mu 0.583 _exptl_absorpt_correction_type Multiscan _exptl_absorpt_correction_T_min 0.772 _exptl_absorpt_correction_T_max 0.931 _exptl_special_details ; >>> The Following Model and Quality ALERTS were generated <<< #============================================================ 431_ALERT_2_A Short Inter HL..A Contact F6 .. O300 .. 2.47 Ang. This has been discussed in the manuscript #============================================================================== 080_ALERT_2_C Maximum Shift/Error ............................ 0.06 214_ALERT_2_C Atom F23 (Anion/Solvent) ADP max/min Ratio 4.40 prola 220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.51 Ratio 222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.03 Ratio 250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 3.10 601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of . 39.00 A**3 152_ALERT_1_C Supplied and Calc Volume s.u. Inconsistent ..... ? 221_ALERT_4_C Large Solvent/Anion F Ueq(max)/Ueq(min) ... 3.68 Ratio 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P1 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for P2 244_ALERT_4_C Low 'Solvent' Ueq as Compared to Neighbors for N200 796_ALERT_4_C O-Atom in CIF Coordinate List out of Sequence .. O300 333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C8 -C17 1.41 Ang. 333_ALERT_2_G Check Large Av C6-Ring C-C Dist. C108 -C117 1.41 Ang. 860_ALERT_3_G Note: Number of Least-Squares Restraints ....... 6 793_ALERT_4_G Check the Absolute Configuration of N2 ..... R 793_ALERT_4_G Check the Absolute Configuration of N12 ..... R #============================================================================== Noted, no action ; _diffrn_ambient_temperature 159(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 ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 87667 _diffrn_reflns_av_R_equivalents 0.0473 _diffrn_reflns_av_sigmaI/netI 0.0285 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -30 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min -47 _diffrn_reflns_limit_l_max 48 _diffrn_reflns_theta_min 2.80 _diffrn_reflns_theta_max 26.36 _reflns_number_total 9843 _reflns_number_gt 8053 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_structure_solution 'Bruker SHELXTL' _computing_structure_refinement 'Bruker SHELXTL' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _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^)+(0.0826P)^2^+114.0332P] 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 9843 _refine_ls_number_parameters 595 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0870 _refine_ls_R_factor_gt 0.0708 _refine_ls_wR_factor_ref 0.1868 _refine_ls_wR_factor_gt 0.1742 _refine_ls_goodness_of_fit_ref 1.051 _refine_ls_restrained_S_all 1.051 _refine_ls_shift/su_max 0.061 _refine_ls_shift/su_mean 0.001 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 0.53102(2) 0.108930(19) 0.104177(10) 0.02498(14) Uani 1 1 d . . . O1 O 0.56310(12) 0.13671(11) 0.06163(6) 0.0299(6) Uani 1 1 d . . . N1 N 0.45431(14) 0.07208(12) 0.08176(7) 0.0249(6) Uani 1 1 d . . . C1 C 0.40641(17) 0.04437(14) 0.10318(9) 0.0251(7) Uani 1 1 d . . . C2 C 0.34004(18) 0.04827(15) 0.09578(10) 0.0285(8) Uani 1 1 d . . . H2A H 0.3258 0.0682 0.0767 0.034 Uiso 1 1 calc R . . N2 N 0.62706(14) 0.22785(13) 0.03747(7) 0.0258(6) Uani 1 1 d . . . H2B H 0.6000 0.2145 0.0541 0.031 Uiso 1 1 calc R . . C3 C 0.29525(19) 0.02215(16) 0.11716(10) 0.0323(8) Uani 1 1 d . . . H3A H 0.2509 0.0248 0.1123 0.039 Uiso 1 1 calc R . . C4 C 0.3157(2) -0.00775(16) 0.14562(10) 0.0352(9) Uani 1 1 d . . . H4A H 0.2853 -0.0248 0.1599 0.042 Uiso 1 1 calc R . . C5 C 0.3821(2) -0.01195(17) 0.15268(10) 0.0365(9) Uani 1 1 d . . . H5A H 0.3962 -0.0325 0.1715 0.044 Uiso 1 1 calc R . . C6 C 0.42775(19) 0.01453(16) 0.13162(10) 0.0315(8) Uani 1 1 d . . . H6A H 0.4721 0.0122 0.1366 0.038 Uiso 1 1 calc R . . C7 C 0.44501(17) 0.07055(15) 0.04859(9) 0.0258(7) Uani 1 1 d . . . H7A H 0.4103 0.0494 0.0408 0.031 Uiso 1 1 calc R . . C8 C 0.48333(17) 0.09847(15) 0.02243(9) 0.0254(7) Uani 1 1 d . . . C9 C 0.46174(17) 0.09529(16) -0.01255(9) 0.0278(8) Uani 1 1 d . . . H9A H 0.4253 0.0741 -0.0175 0.033 Uiso 1 1 calc R . . C10 C 0.49251(18) 0.12222(16) -0.03947(9) 0.0285(8) Uani 1 1 d . . . N11 N 0.61986(14) 0.09834(13) 0.12339(7) 0.0260(6) Uani 1 1 d . . . O11 O 0.49093(11) 0.12303(11) 0.14733(6) 0.0273(5) Uani 1 1 d . . . C11 C 0.46552(18) 0.12355(18) -0.07681(9) 0.0336(9) Uani 1 1 d . . . N12 N 0.39239(14) 0.19131(12) 0.18741(7) 0.0255(6) Uani 1 1 d . . . H12J H 0.4187 0.1957 0.1687 0.031 Uiso 1 1 calc R . . C12 C 0.4247(2) 0.1756(2) -0.08090(11) 0.0484(12) Uani 1 1 d . . . H12A H 0.3896 0.1752 -0.0645 0.073 Uiso 1 1 calc R . . H12B H 0.4072 0.1772 -0.1039 0.073 Uiso 1 1 calc R . . H12C H 0.4517 0.2070 -0.0769 0.073 Uiso 1 1 calc R . . C13 C 0.4230(3) 0.0739(2) -0.08433(12) 0.0561(13) Uani 1 1 d . . . H13A H 0.3879 0.0724 -0.0679 0.084 Uiso 1 1 calc R . . H13B H 0.4488 0.0413 -0.0825 0.084 Uiso 1 1 calc R . . H13C H 0.4054 0.0767 -0.1073 0.084 Uiso 1 1 calc R . . C14 C 0.5213(2) 0.1257(2) -0.10348(10) 0.0453(11) Uani 1 1 d . . . H14A H 0.5474 0.0932 -0.1016 0.068 Uiso 1 1 calc R . . H14B H 0.5480 0.1572 -0.0991 0.068 Uiso 1 1 calc R . . H14C H 0.5033 0.1280 -0.1264 0.068 Uiso 1 1 calc R . . C15 C 0.54894(18) 0.15217(16) -0.03118(9) 0.0286(8) Uani 1 1 d . . . H15A H 0.5710 0.1705 -0.0487 0.034 Uiso 1 1 calc R . . C16 C 0.57280(17) 0.15522(15) 0.00245(9) 0.0272(7) Uani 1 1 d . . . C17 C 0.53976(17) 0.12957(16) 0.03028(9) 0.0265(7) Uani 1 1 d . . . C18 C 0.63612(17) 0.18347(17) 0.01083(9) 0.0301(8) Uani 1 1 d . . . H18A H 0.6540 0.1993 -0.0102 0.036 Uiso 1 1 calc R . . H18B H 0.6671 0.1568 0.0195 0.036 Uiso 1 1 calc R . . C19 C 0.59513(19) 0.27725(17) 0.02242(11) 0.0364(9) Uani 1 1 d . . . H19A H 0.5543 0.2670 0.0121 0.055 Uiso 1 1 calc R . . H19B H 0.6230 0.2929 0.0051 0.055 Uiso 1 1 calc R . . H19C H 0.5875 0.3036 0.0404 0.055 Uiso 1 1 calc R . . C20 C 0.69169(17) 0.24048(16) 0.05454(9) 0.0285(8) Uani 1 1 d . . . H20A H 0.7092 0.2070 0.0643 0.034 Uiso 1 1 calc R . . H20B H 0.7220 0.2530 0.0370 0.034 Uiso 1 1 calc R . . C21 C 0.68765(17) 0.28296(17) 0.08265(9) 0.0302(8) Uani 1 1 d . . . H21A H 0.6494 0.2764 0.0969 0.036 Uiso 1 1 calc R . . H21B H 0.6837 0.3190 0.0724 0.036 Uiso 1 1 calc R . . C22 C 0.74949(17) 0.28025(17) 0.10513(9) 0.0301(8) Uani 1 1 d . . . H22A H 0.7477 0.2476 0.1194 0.036 Uiso 1 1 calc R . . H22B H 0.7873 0.2772 0.0901 0.036 Uiso 1 1 calc R . . C101 C 0.67536(17) 0.09287(16) 0.10063(9) 0.0270(8) Uani 1 1 d . . . C102 C 0.6708(2) 0.05981(17) 0.07126(10) 0.0349(9) Uani 1 1 d . . . H10A H 0.6324 0.0410 0.0666 0.042 Uiso 1 1 calc R . . C103 C 0.7240(2) 0.05507(19) 0.04889(11) 0.0427(10) Uani 1 1 d . . . H10B H 0.7210 0.0329 0.0294 0.051 Uiso 1 1 calc R . . C104 C 0.7817(2) 0.08330(19) 0.05560(12) 0.0441(11) Uani 1 1 d . . . H10C H 0.8169 0.0803 0.0406 0.053 Uiso 1 1 calc R . . C105 C 0.78620(19) 0.11577(19) 0.08468(11) 0.0395(10) Uani 1 1 d . . . H10D H 0.8248 0.1343 0.0893 0.047 Uiso 1 1 calc R . . C106 C 0.73339(18) 0.12112(17) 0.10732(10) 0.0311(8) Uani 1 1 d . . . H10E H 0.7368 0.1434 0.1267 0.037 Uiso 1 1 calc R . . C107 C 0.63142(16) 0.09804(15) 0.15670(9) 0.0253(7) Uani 1 1 d . . . H10F H 0.6744 0.0920 0.1634 0.030 Uiso 1 1 calc R . . C108 C 0.58505(17) 0.10608(15) 0.18405(9) 0.0250(7) Uani 1 1 d . . . C109 C 0.60888(17) 0.10089(16) 0.21853(9) 0.0279(8) Uani 1 1 d . . . H10G H 0.6529 0.0933 0.2219 0.033 Uiso 1 1 calc R . . C110 C 0.56927(17) 0.10667(16) 0.24714(9) 0.0292(8) Uani 1 1 d . . . C111 C 0.59271(19) 0.09994(19) 0.28479(10) 0.0356(9) Uani 1 1 d . . . C112 C 0.5545(2) 0.0526(2) 0.30176(11) 0.0468(11) Uani 1 1 d . . . H11A H 0.5684 0.0483 0.3253 0.070 Uiso 1 1 calc R . . H11B H 0.5626 0.0194 0.2892 0.070 Uiso 1 1 calc R . . H11C H 0.5086 0.0607 0.3013 0.070 Uiso 1 1 calc R . . C113 C 0.5799(2) 0.1527(2) 0.30504(11) 0.0463(11) Uani 1 1 d . . . H11D H 0.6037 0.1822 0.2947 0.069 Uiso 1 1 calc R . . H11E H 0.5937 0.1480 0.3286 0.069 Uiso 1 1 calc R . . H11F H 0.5340 0.1608 0.3046 0.069 Uiso 1 1 calc R . . C114 C 0.6658(2) 0.0863(3) 0.28662(11) 0.0607(15) Uani 1 1 d . . . H11G H 0.6904 0.1155 0.2764 0.091 Uiso 1 1 calc R . . H11H H 0.6740 0.0531 0.2742 0.091 Uiso 1 1 calc R . . H11I H 0.6785 0.0818 0.3104 0.091 Uiso 1 1 calc R . . C115 C 0.50277(18) 0.11941(15) 0.24081(9) 0.0272(8) Uani 1 1 d . . . H11J H 0.4750 0.1242 0.2596 0.033 Uiso 1 1 calc R . . C116 C 0.47771(17) 0.12490(15) 0.20790(9) 0.0246(7) Uani 1 1 d . . . C117 C 0.51811(16) 0.11818(15) 0.17808(9) 0.0242(7) Uani 1 1 d . . . C118 C 0.40583(17) 0.13507(15) 0.20230(9) 0.0249(7) Uani 1 1 d . . . H11K H 0.3831 0.1314 0.2242 0.030 Uiso 1 1 calc R . . H11L H 0.3887 0.1076 0.1867 0.030 Uiso 1 1 calc R . . C119 C 0.4082(2) 0.23597(17) 0.21247(11) 0.0369(9) Uani 1 1 d . . . H11M H 0.3994 0.2707 0.2020 0.055 Uiso 1 1 calc R . . H11N H 0.4536 0.2339 0.2187 0.055 Uiso 1 1 calc R . . H11O H 0.3820 0.2319 0.2329 0.055 Uiso 1 1 calc R . . C120 C 0.32267(16) 0.19794(15) 0.17525(9) 0.0263(7) Uani 1 1 d . . . H12D H 0.3177 0.2335 0.1645 0.032 Uiso 1 1 calc R . . H12E H 0.2937 0.1965 0.1951 0.032 Uiso 1 1 calc R . . C121 C 0.30290(18) 0.15415(15) 0.14956(9) 0.0283(8) Uani 1 1 d . . . H12F H 0.2944 0.1204 0.1620 0.034 Uiso 1 1 calc R . . H12G H 0.3388 0.1476 0.1337 0.034 Uiso 1 1 calc R . . C122 C 0.24199(18) 0.16981(17) 0.12864(10) 0.0314(8) Uani 1 1 d . . . H12H H 0.2294 0.1388 0.1145 0.038 Uiso 1 1 calc R . . H12I H 0.2065 0.1770 0.1446 0.038 Uiso 1 1 calc R . . P1 P 0.81011(7) 0.17589(6) 0.19958(3) 0.0548(4) Uani 1 1 d D . . F23 F 0.7794(2) 0.4275(3) 0.0255(2) 0.206(4) Uani 1 1 d . . . P2 P 0.7500 0.38683(6) 0.0000 0.0327(3) Uani 1 2 d S . . F22 F 0.77928(16) 0.3402(2) 0.02358(10) 0.1037(16) Uani 1 1 d . . . F21 F 0.68307(12) 0.38444(13) 0.02133(8) 0.0560(7) Uani 1 1 d . . . F6 F 0.8020(3) 0.11315(18) 0.19191(14) 0.145(3) Uani 1 1 d D . . F5 F 0.88420(18) 0.1723(2) 0.21064(9) 0.119(2) Uani 1 1 d D . . F4 F 0.78929(18) 0.16475(18) 0.23844(8) 0.0826(11) Uani 1 1 d D . . F3 F 0.73440(15) 0.18154(13) 0.18873(8) 0.0641(8) Uani 1 1 d D . . N200 N 0.5000 0.2500 0.11527(11) 0.0275(9) Uani 1 2 d S . . O200 O 0.55251(14) 0.24629(13) 0.13149(9) 0.0477(8) Uani 1 1 d . . . O201 O 0.5000 0.2500 0.08308(12) 0.0678(15) Uani 1 2 d S . . F2 F 0.8113(2) 0.23887(15) 0.20793(16) 0.128(2) Uani 1 1 d D . . O301 O 0.3783(6) 0.0000 0.2500 0.135(3) Uani 1 2 d S . . F1 F 0.8306(2) 0.1844(4) 0.16106(10) 0.176(3) Uani 1 1 d D . . N300 N 0.3042(5) 0.0000 0.2500 0.211(10) Uani 1 2 d S . . O300 O 0.2691(7) 0.0337(6) 0.2725(3) 0.275(6) 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 0.0191(2) 0.0387(3) 0.0172(2) 0.00328(17) -0.00210(15) -0.00381(18) O1 0.0258(13) 0.0451(16) 0.0190(12) 0.0057(11) -0.0047(10) -0.0097(11) N1 0.0196(14) 0.0311(16) 0.0240(15) 0.0042(12) -0.0019(11) -0.0014(12) C1 0.0276(17) 0.0236(17) 0.0242(17) -0.0008(14) -0.0001(13) -0.0050(14) C2 0.0266(18) 0.0306(19) 0.0283(18) -0.0011(15) -0.0025(14) -0.0041(15) N2 0.0218(14) 0.0356(17) 0.0200(14) 0.0052(12) 0.0000(11) -0.0038(12) C3 0.0265(18) 0.035(2) 0.035(2) -0.0038(17) -0.0004(15) -0.0078(16) C4 0.037(2) 0.035(2) 0.033(2) -0.0020(17) 0.0065(16) -0.0126(17) C5 0.043(2) 0.036(2) 0.031(2) 0.0058(16) 0.0007(17) -0.0021(18) C6 0.0298(19) 0.035(2) 0.0298(19) 0.0051(16) -0.0006(15) 0.0002(16) C7 0.0202(16) 0.0289(18) 0.0284(18) -0.0008(15) -0.0029(14) -0.0003(14) C8 0.0241(17) 0.0288(18) 0.0233(17) -0.0002(14) -0.0019(13) -0.0001(14) C9 0.0243(18) 0.034(2) 0.0249(18) -0.0054(15) -0.0025(14) 0.0011(15) C10 0.0250(17) 0.040(2) 0.0205(17) -0.0056(15) -0.0014(14) 0.0043(15) N11 0.0211(14) 0.0350(17) 0.0221(15) 0.0027(12) 0.0015(11) -0.0003(12) O11 0.0204(12) 0.0421(15) 0.0194(12) 0.0031(10) -0.0020(9) -0.0012(10) C11 0.0277(19) 0.054(3) 0.0189(17) -0.0073(16) -0.0032(14) 0.0000(17) N12 0.0217(14) 0.0309(16) 0.0240(15) 0.0024(12) 0.0021(11) -0.0022(12) C12 0.042(2) 0.076(3) 0.028(2) -0.004(2) -0.0074(18) 0.014(2) C13 0.059(3) 0.080(4) 0.029(2) -0.010(2) -0.006(2) -0.023(3) C14 0.034(2) 0.079(3) 0.0223(19) -0.010(2) -0.0005(16) 0.002(2) C15 0.0279(18) 0.040(2) 0.0178(16) 0.0017(15) 0.0005(14) 0.0006(16) C16 0.0222(17) 0.036(2) 0.0233(17) 0.0015(15) 0.0003(13) -0.0016(15) C17 0.0233(17) 0.036(2) 0.0201(17) 0.0016(15) -0.0017(13) 0.0030(15) C18 0.0251(18) 0.045(2) 0.0206(17) 0.0000(15) 0.0025(13) -0.0050(16) C19 0.0283(19) 0.042(2) 0.039(2) 0.0143(18) -0.0081(16) -0.0056(17) C20 0.0209(17) 0.040(2) 0.0243(17) 0.0011(15) -0.0012(13) -0.0012(15) C21 0.0246(17) 0.043(2) 0.0228(17) 0.0011(15) 0.0020(14) 0.0012(16) C22 0.0213(17) 0.043(2) 0.0264(18) -0.0052(16) 0.0020(14) 0.0006(16) C101 0.0224(17) 0.036(2) 0.0225(17) 0.0069(15) 0.0015(13) 0.0028(15) C102 0.036(2) 0.042(2) 0.0267(19) 0.0054(16) 0.0039(16) -0.0008(17) C103 0.056(3) 0.046(2) 0.027(2) 0.0070(18) 0.0101(18) 0.012(2) C104 0.041(2) 0.049(3) 0.042(2) 0.017(2) 0.0188(19) 0.011(2) C105 0.0246(19) 0.051(3) 0.043(2) 0.017(2) 0.0046(17) -0.0003(18) C106 0.0248(18) 0.040(2) 0.0285(19) 0.0083(16) 0.0003(14) 0.0022(15) C107 0.0185(16) 0.036(2) 0.0214(17) 0.0042(14) -0.0042(13) -0.0014(14) C108 0.0196(16) 0.0338(19) 0.0214(17) -0.0003(14) -0.0012(13) -0.0015(14) C109 0.0222(17) 0.040(2) 0.0217(17) 0.0013(15) -0.0027(13) -0.0015(15) C110 0.0256(17) 0.041(2) 0.0209(17) 0.0006(15) -0.0009(14) -0.0018(16) C111 0.0291(19) 0.058(3) 0.0196(17) 0.0025(17) -0.0030(15) -0.0018(18) C112 0.060(3) 0.054(3) 0.027(2) 0.0090(19) -0.0073(19) 0.000(2) C113 0.050(3) 0.065(3) 0.023(2) -0.0038(19) -0.0055(18) -0.011(2) C114 0.036(2) 0.120(5) 0.026(2) 0.007(3) -0.0096(18) 0.010(3) C115 0.0250(17) 0.035(2) 0.0213(17) 0.0005(14) 0.0029(14) -0.0033(15) C116 0.0225(17) 0.0283(18) 0.0230(17) -0.0009(14) 0.0019(13) -0.0025(14) C117 0.0211(16) 0.0301(19) 0.0213(16) 0.0029(14) -0.0015(13) -0.0021(14) C118 0.0233(17) 0.0274(18) 0.0238(17) 0.0015(14) 0.0018(13) -0.0027(14) C119 0.039(2) 0.035(2) 0.037(2) -0.0018(17) -0.0052(17) -0.0072(17) C120 0.0226(17) 0.0314(19) 0.0249(17) 0.0019(14) 0.0008(13) 0.0015(14) C121 0.0278(18) 0.0316(19) 0.0254(17) 0.0030(15) -0.0020(14) 0.0002(15) C122 0.0254(18) 0.040(2) 0.0286(18) 0.0032(16) -0.0025(15) -0.0018(16) P1 0.0634(8) 0.0607(8) 0.0402(7) -0.0052(6) -0.0238(6) 0.0151(7) F23 0.054(2) 0.204(6) 0.360(9) -0.241(7) 0.011(4) -0.016(3) P2 0.0244(7) 0.0382(8) 0.0353(7) 0.000 0.0020(6) 0.000 F22 0.0445(17) 0.170(4) 0.097(3) 0.088(3) 0.0223(17) 0.030(2) F21 0.0328(13) 0.078(2) 0.0568(17) -0.0205(15) 0.0086(12) 0.0053(13) F6 0.210(6) 0.085(3) 0.141(4) -0.062(3) -0.090(4) 0.081(3) F5 0.067(2) 0.245(6) 0.0454(18) -0.025(3) -0.0262(17) 0.076(3) F4 0.078(2) 0.127(3) 0.0430(17) -0.0120(19) -0.0180(16) -0.001(2) F3 0.0605(19) 0.0584(18) 0.073(2) 0.0003(16) -0.0259(15) -0.0013(14) N200 0.027(2) 0.030(2) 0.026(2) 0.000 0.000 -0.0080(18) O200 0.0303(15) 0.0498(19) 0.063(2) -0.0146(16) -0.0133(14) -0.0008(13) O201 0.093(4) 0.081(4) 0.029(2) 0.000 0.000 -0.009(3) F2 0.082(3) 0.056(2) 0.246(6) 0.011(3) -0.067(3) -0.013(2) O301 0.201(11) 0.124(7) 0.079(5) 0.019(5) 0.000 0.000 F1 0.082(3) 0.399(10) 0.047(2) 0.045(4) -0.029(2) -0.045(4) N300 0.063(6) 0.32(2) 0.249(17) -0.230(17) 0.000 0.000 O300 0.311(16) 0.311(16) 0.202(11) -0.034(11) 0.020(11) 0.039(13) _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 O11 1.890(2) . ? Cu1 O1 1.896(2) . ? Cu1 N11 1.983(3) . ? Cu1 N1 2.009(3) . ? O1 C17 1.313(4) . ? N1 C7 1.296(5) . ? N1 C1 1.452(4) . ? C1 C6 1.390(5) . ? C1 C2 1.393(5) . ? C2 C3 1.390(5) . ? C2 H2A 0.9300 . ? N2 C19 1.493(5) . ? N2 C18 1.508(5) . ? N2 C20 1.512(4) . ? N2 H2B 0.9100 . ? C3 C4 1.385(6) . ? C3 H3A 0.9300 . ? C4 C5 1.392(6) . ? C4 H4A 0.9300 . ? C5 C6 1.399(5) . ? C5 H5A 0.9300 . ? C6 H6A 0.9300 . ? C7 C8 1.451(5) . ? C7 H7A 0.9300 . ? C8 C17 1.417(5) . ? C8 C9 1.424(5) . ? C9 C10 1.383(5) . ? C9 H9A 0.9300 . ? C10 C15 1.406(5) . ? C10 C11 1.545(5) . ? N11 C107 1.309(4) . ? N11 C101 1.444(4) . ? O11 C117 1.317(4) . ? C11 C13 1.524(6) . ? C11 C12 1.533(6) . ? C11 C14 1.540(5) . ? N12 C119 1.496(5) . ? N12 C120 1.513(4) . ? N12 C118 1.517(5) . ? N12 H12J 0.9100 . ? C12 H12A 0.9600 . ? C12 H12B 0.9600 . ? C12 H12C 0.9600 . ? C13 H13A 0.9600 . ? C13 H13B 0.9600 . ? C13 H13C 0.9600 . ? C14 H14A 0.9600 . ? C14 H14B 0.9600 . ? C14 H14C 0.9600 . ? C15 C16 1.390(5) . ? C15 H15A 0.9300 . ? C16 C17 1.417(5) . ? C16 C18 1.505(5) . ? C18 H18A 0.9700 . ? C18 H18B 0.9700 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.506(5) . ? C20 H20A 0.9700 . ? C20 H20B 0.9700 . ? C21 C22 1.538(5) . ? C21 H21A 0.9700 . ? C21 H21B 0.9700 . ? C22 C122 1.532(5) 6_554 ? C22 H22A 0.9700 . ? C22 H22B 0.9700 . ? C101 C102 1.396(5) . ? C101 C106 1.400(5) . ? C102 C103 1.396(6) . ? C102 H10A 0.9300 . ? C103 C104 1.393(7) . ? C103 H10B 0.9300 . ? C104 C105 1.379(7) . ? C104 H10C 0.9300 . ? C105 C106 1.397(5) . ? C105 H10D 0.9300 . ? C106 H10E 0.9300 . ? C107 C108 1.434(5) . ? C107 H10F 0.9300 . ? C108 C117 1.422(5) . ? C108 C109 1.424(5) . ? C109 C110 1.379(5) . ? C109 H10G 0.9300 . ? C110 C115 1.419(5) . ? C110 C111 1.540(5) . ? C111 C113 1.532(6) . ? C111 C114 1.535(6) . ? C111 C112 1.545(6) . ? C112 H11A 0.9600 . ? C112 H11B 0.9600 . ? C112 H11C 0.9600 . ? C113 H11D 0.9600 . ? C113 H11E 0.9600 . ? C113 H11F 0.9600 . ? C114 H11G 0.9600 . ? C114 H11H 0.9600 . ? C114 H11I 0.9600 . ? C115 C116 1.377(5) . ? C115 H11J 0.9300 . ? C116 C117 1.428(5) . ? C116 C118 1.509(5) . ? C118 H11K 0.9700 . ? C118 H11L 0.9700 . ? C119 H11M 0.9600 . ? C119 H11N 0.9600 . ? C119 H11O 0.9600 . ? C120 C121 1.516(5) . ? C120 H12D 0.9700 . ? C120 H12E 0.9700 . ? C121 C122 1.535(5) . ? C121 H12F 0.9700 . ? C121 H12G 0.9700 . ? C122 C22 1.532(5) 6_554 ? C122 H12H 0.9700 . ? C122 H12I 0.9700 . ? P1 F1 1.560(4) . ? P1 F6 1.573(5) . ? P1 F2 1.575(4) . ? P1 F5 1.580(3) . ? P1 F4 1.584(4) . ? P1 F3 1.613(3) . ? F23 P2 1.525(4) . ? P2 F23 1.525(4) 7_644 ? P2 F22 1.578(3) 7_644 ? P2 F22 1.578(3) . ? P2 F21 1.601(3) 7_644 ? P2 F21 1.601(3) . ? N200 O201 1.243(6) . ? N200 O200 1.249(4) . ? N200 O200 1.249(4) 6_554 ? O301 N300 1.519(14) . ? N300 O300 1.397(13) 8_445 ? N300 O300 1.397(13) . ? 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 O11 Cu1 O1 148.18(12) . . ? O11 Cu1 N11 95.34(11) . . ? O1 Cu1 N11 93.03(11) . . ? O11 Cu1 N1 97.00(11) . . ? O1 Cu1 N1 93.36(11) . . ? N11 Cu1 N1 145.20(13) . . ? C17 O1 Cu1 128.7(2) . . ? C7 N1 C1 116.8(3) . . ? C7 N1 Cu1 123.7(2) . . ? C1 N1 Cu1 119.5(2) . . ? C6 C1 C2 120.4(3) . . ? C6 C1 N1 118.9(3) . . ? C2 C1 N1 120.7(3) . . ? C3 C2 C1 119.4(4) . . ? C3 C2 H2A 120.3 . . ? C1 C2 H2A 120.3 . . ? C19 N2 C18 111.8(3) . . ? C19 N2 C20 112.9(3) . . ? C18 N2 C20 109.7(3) . . ? C19 N2 H2B 107.4 . . ? C18 N2 H2B 107.4 . . ? C20 N2 H2B 107.4 . . ? C4 C3 C2 121.0(4) . . ? C4 C3 H3A 119.5 . . ? C2 C3 H3A 119.5 . . ? C3 C4 C5 119.3(4) . . ? C3 C4 H4A 120.3 . . ? C5 C4 H4A 120.3 . . ? C4 C5 C6 120.4(4) . . ? C4 C5 H5A 119.8 . . ? C6 C5 H5A 119.8 . . ? C1 C6 C5 119.5(4) . . ? C1 C6 H6A 120.2 . . ? C5 C6 H6A 120.2 . . ? N1 C7 C8 126.5(3) . . ? N1 C7 H7A 116.7 . . ? C8 C7 H7A 116.7 . . ? C17 C8 C9 119.1(3) . . ? C17 C8 C7 123.1(3) . . ? C9 C8 C7 117.8(3) . . ? C10 C9 C8 123.1(3) . . ? C10 C9 H9A 118.5 . . ? C8 C9 H9A 118.5 . . ? C9 C10 C15 116.9(3) . . ? C9 C10 C11 123.3(3) . . ? C15 C10 C11 119.8(3) . . ? C107 N11 C101 117.1(3) . . ? C107 N11 Cu1 122.3(2) . . ? C101 N11 Cu1 120.5(2) . . ? C117 O11 Cu1 126.5(2) . . ? C13 C11 C12 109.3(4) . . ? C13 C11 C14 108.9(4) . . ? C12 C11 C14 107.9(4) . . ? C13 C11 C10 111.5(4) . . ? C12 C11 C10 108.0(3) . . ? C14 C11 C10 111.1(3) . . ? C119 N12 C120 109.1(3) . . ? C119 N12 C118 112.2(3) . . ? C120 N12 C118 112.7(3) . . ? C119 N12 H12J 107.5 . . ? C120 N12 H12J 107.5 . . ? C118 N12 H12J 107.5 . . ? C11 C12 H12A 109.5 . . ? C11 C12 H12B 109.5 . . ? H12A C12 H12B 109.5 . . ? C11 C12 H12C 109.5 . . ? H12A C12 H12C 109.5 . . ? H12B C12 H12C 109.5 . . ? C11 C13 H13A 109.5 . . ? C11 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C11 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C11 C14 H14A 109.5 . . ? C11 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C11 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C16 C15 C10 122.0(3) . . ? C16 C15 H15A 119.0 . . ? C10 C15 H15A 119.0 . . ? C15 C16 C17 121.1(3) . . ? C15 C16 C18 121.9(3) . . ? C17 C16 C18 116.9(3) . . ? O1 C17 C16 117.8(3) . . ? O1 C17 C8 124.5(3) . . ? C16 C17 C8 117.7(3) . . ? C16 C18 N2 111.8(3) . . ? C16 C18 H18A 109.3 . . ? N2 C18 H18A 109.3 . . ? C16 C18 H18B 109.3 . . ? N2 C18 H18B 109.3 . . ? H18A C18 H18B 107.9 . . ? N2 C19 H19A 109.5 . . ? N2 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? N2 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 N2 114.1(3) . . ? C21 C20 H20A 108.7 . . ? N2 C20 H20A 108.7 . . ? C21 C20 H20B 108.7 . . ? N2 C20 H20B 108.7 . . ? H20A C20 H20B 107.6 . . ? C20 C21 C22 109.4(3) . . ? C20 C21 H21A 109.8 . . ? C22 C21 H21A 109.8 . . ? C20 C21 H21B 109.8 . . ? C22 C21 H21B 109.8 . . ? H21A C21 H21B 108.2 . . ? C122 C22 C21 113.2(3) 6_554 . ? C122 C22 H22A 108.9 6_554 . ? C21 C22 H22A 108.9 . . ? C122 C22 H22B 108.9 6_554 . ? C21 C22 H22B 108.9 . . ? H22A C22 H22B 107.7 . . ? C102 C101 C106 119.5(3) . . ? C102 C101 N11 119.7(3) . . ? C106 C101 N11 120.7(3) . . ? C103 C102 C101 119.9(4) . . ? C103 C102 H10A 120.0 . . ? C101 C102 H10A 120.0 . . ? C104 C103 C102 120.4(4) . . ? C104 C103 H10B 119.8 . . ? C102 C103 H10B 119.8 . . ? C105 C104 C103 119.6(4) . . ? C105 C104 H10C 120.2 . . ? C103 C104 H10C 120.2 . . ? C104 C105 C106 120.8(4) . . ? C104 C105 H10D 119.6 . . ? C106 C105 H10D 119.6 . . ? C105 C106 C101 119.7(4) . . ? C105 C106 H10E 120.1 . . ? C101 C106 H10E 120.1 . . ? N11 C107 C108 127.1(3) . . ? N11 C107 H10F 116.4 . . ? C108 C107 H10F 116.4 . . ? C117 C108 C109 120.1(3) . . ? C117 C108 C107 123.2(3) . . ? C109 C108 C107 116.7(3) . . ? C110 C109 C108 122.6(3) . . ? C110 C109 H10G 118.7 . . ? C108 C109 H10G 118.7 . . ? C109 C110 C115 116.7(3) . . ? C109 C110 C111 124.2(3) . . ? C115 C110 C111 119.1(3) . . ? C113 C111 C114 109.1(4) . . ? C113 C111 C110 109.8(3) . . ? C114 C111 C110 111.8(3) . . ? C113 C111 C112 109.1(4) . . ? C114 C111 C112 108.2(4) . . ? C110 C111 C112 108.8(3) . . ? C111 C112 H11A 109.5 . . ? C111 C112 H11B 109.5 . . ? H11A C112 H11B 109.5 . . ? C111 C112 H11C 109.5 . . ? H11A C112 H11C 109.5 . . ? H11B C112 H11C 109.5 . . ? C111 C113 H11D 109.5 . . ? C111 C113 H11E 109.5 . . ? H11D C113 H11E 109.5 . . ? C111 C113 H11F 109.5 . . ? H11D C113 H11F 109.5 . . ? H11E C113 H11F 109.5 . . ? C111 C114 H11G 109.5 . . ? C111 C114 H11H 109.5 . . ? H11G C114 H11H 109.5 . . ? C111 C114 H11I 109.5 . . ? H11G C114 H11I 109.5 . . ? H11H C114 H11I 109.5 . . ? C116 C115 C110 122.6(3) . . ? C116 C115 H11J 118.7 . . ? C110 C115 H11J 118.7 . . ? C115 C116 C117 121.1(3) . . ? C115 C116 C118 120.8(3) . . ? C117 C116 C118 118.0(3) . . ? O11 C117 C108 124.9(3) . . ? O11 C117 C116 118.2(3) . . ? C108 C117 C116 116.9(3) . . ? C116 C118 N12 112.4(3) . . ? C116 C118 H11K 109.1 . . ? N12 C118 H11K 109.1 . . ? C116 C118 H11L 109.1 . . ? N12 C118 H11L 109.1 . . ? H11K C118 H11L 107.9 . . ? N12 C119 H11M 109.5 . . ? N12 C119 H11N 109.5 . . ? H11M C119 H11N 109.5 . . ? N12 C119 H11O 109.5 . . ? H11M C119 H11O 109.5 . . ? H11N C119 H11O 109.5 . . ? N12 C120 C121 112.3(3) . . ? N12 C120 H12D 109.1 . . ? C121 C120 H12D 109.1 . . ? N12 C120 H12E 109.1 . . ? C121 C120 H12E 109.1 . . ? H12D C120 H12E 107.9 . . ? C120 C121 C122 112.7(3) . . ? C120 C121 H12F 109.1 . . ? C122 C121 H12F 109.1 . . ? C120 C121 H12G 109.1 . . ? C122 C121 H12G 109.1 . . ? H12F C121 H12G 107.8 . . ? C22 C122 C121 114.7(3) 6_554 . ? C22 C122 H12H 108.6 6_554 . ? C121 C122 H12H 108.6 . . ? C22 C122 H12I 108.6 6_554 . ? C121 C122 H12I 108.6 . . ? H12H C122 H12I 107.6 . . ? F1 P1 F6 88.8(4) . . ? F1 P1 F2 93.5(4) . . ? F6 P1 F2 174.7(3) . . ? F1 P1 F5 90.4(2) . . ? F6 P1 F5 95.7(3) . . ? F2 P1 F5 89.1(3) . . ? F1 P1 F4 177.8(4) . . ? F6 P1 F4 89.0(3) . . ? F2 P1 F4 88.8(3) . . ? F5 P1 F4 89.6(2) . . ? F1 P1 F3 90.0(2) . . ? F6 P1 F3 86.2(2) . . ? F2 P1 F3 89.09(19) . . ? F5 P1 F3 178.1(3) . . ? F4 P1 F3 90.11(19) . . ? F23 P2 F23 98.6(7) 7_644 . ? F23 P2 F22 87.0(4) 7_644 7_644 ? F23 P2 F22 174.3(4) . 7_644 ? F23 P2 F22 174.3(4) 7_644 . ? F23 P2 F22 87.0(4) . . ? F22 P2 F22 87.5(4) 7_644 . ? F23 P2 F21 91.7(2) 7_644 7_644 ? F23 P2 F21 91.1(2) . 7_644 ? F22 P2 F21 90.14(16) 7_644 7_644 ? F22 P2 F21 86.85(16) . 7_644 ? F23 P2 F21 91.1(2) 7_644 . ? F23 P2 F21 91.7(2) . . ? F22 P2 F21 86.85(16) 7_644 . ? F22 P2 F21 90.14(16) . . ? F21 P2 F21 175.8(2) 7_644 . ? O201 N200 O200 120.1(2) . . ? O201 N200 O200 120.1(2) . 6_554 ? O200 N200 O200 119.8(5) . 6_554 ? O300 N300 O300 118.0(15) 8_445 . ? O300 N300 O301 121.0(7) 8_445 . ? O300 N300 O301 121.0(7) . . ? _diffrn_measured_fraction_theta_max 0.994 _diffrn_reflns_theta_full 26.36 _diffrn_measured_fraction_theta_full 0.994 _refine_diff_density_max 1.291 _refine_diff_density_min -0.960 _refine_diff_density_rms 0.089