# 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 _publ_contact_author_name 'George Christou' _publ_contact_author_email CHRISTOU@CHEM.UFL.EDU _publ_section_title ; An alcoholysis route to a Cu16 cluster, and the influence of the alcohol ; loop_ _publ_author_name 'George Christou' 'Khalil Abboud' 'Tian-Fu Liu' 'Theocharis Stamatatos' # Attachment 'complex_3_Cu16propanol.cif' data_st261 _database_code_depnum_ccdc_archive 'CCDC 751642' _audit_update_record ; 2008-03-25 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C87 H176 Cu16 O41' _chemical_formula_sum 'C87 H176 Cu16 O41' _chemical_formula_weight 2895.06 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' O O 0.0106 0.0060 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.6732(11) _cell_length_b 18.7987(13) _cell_length_c 27.5100(19) _cell_angle_alpha 103.941(1) _cell_angle_beta 96.0710(10) _cell_angle_gamma 110.847(1) _cell_volume 6727.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 138 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description plates _exptl_crystal_colour green _exptl_crystal_size_max 0.13 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.429 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3184 _exptl_absorpt_coefficient_mu 2.543 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.7334 _exptl_absorpt_correction_T_max 0.8834 _exptl_absorpt_process_details 'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)' _diffrn_ambient_temperature 173(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 'SMART CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 46031 _diffrn_reflns_av_R_equivalents 0.0501 _diffrn_reflns_av_sigmaI/netI 0.1516 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -35 _diffrn_reflns_limit_l_max 35 _diffrn_reflns_theta_min 1.52 _diffrn_reflns_theta_max 27.50 _reflns_number_total 30166 _reflns_number_gt 12906 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART v5.624 (Bruker 1998)' _computing_cell_refinement 'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)' _computing_data_reduction 'Bruker SHELXTL v6.14 (Bruker 2000)' _computing_structure_solution 'Bruker SHELXTL v6.14' _computing_structure_refinement 'Bruker SHELXTL v6.14' _computing_molecular_graphics 'Bruker SHELXTL v6.14' _computing_publication_material 'Bruker SHELXTL v6.14' _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. . In addition to the Cu16 cluster there are three propanol solvent molecules. The latter molecules were disordered and could not be modeled properly, thus program SQUEEZE, a part of the PLATON package of crystallographic software, was used to calculate the solvent disorder area and remove its contribution to the overall intensity data. The methyl groups of eight pivalate ligands are disordered and each was refined in two parts. Two methyl group of two propanol ligands (C74 & C84) and C2H5 group of another (C64) are disordered and each was also refined in two parts. All hydroxyl protons were obtained from a Difference Fourier map and were constrained to ride on their respective parent atoms. ; _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^)+(0.0551P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 30166 _refine_ls_number_parameters 1262 _refine_ls_number_restraints 9 _refine_ls_R_factor_all 0.1398 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1370 _refine_ls_wR_factor_gt 0.1202 _refine_ls_goodness_of_fit_ref 0.816 _refine_ls_restrained_S_all 0.816 _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 -0.29371(6) 0.04704(4) 0.23870(3) 0.0415(2) Uani 1 1 d . . . Cu2 Cu -0.42856(6) -0.12693(4) 0.22977(3) 0.0417(2) Uani 1 1 d . . . Cu3 Cu -0.19753(6) 0.08969(4) 0.36341(3) 0.03822(19) Uani 1 1 d . . . Cu4 Cu -0.33722(6) -0.09268(4) 0.35744(3) 0.03724(19) Uani 1 1 d . . . Cu5 Cu -0.18093(6) -0.02625(4) 0.14053(3) 0.03849(19) Uani 1 1 d . . . Cu6 Cu -0.32232(6) -0.20724(4) 0.13410(3) 0.0447(2) Uani 1 1 d . . . Cu7 Cu -0.08959(6) 0.07553(4) 0.26139(3) 0.03789(19) Uani 1 1 d . . . Cu8 Cu -0.31641(6) -0.21310(4) 0.25308(3) 0.03634(19) Uani 1 1 d . . . Cu9 Cu -0.18565(6) 0.20753(5) 0.30803(3) 0.0442(2) Uani 1 1 d . . . Cu10 Cu -0.52132(6) -0.22614(5) 0.29385(3) 0.0424(2) Uani 1 1 d . . . Cu11 Cu -0.18048(6) 0.13372(4) 0.17283(3) 0.0412(2) Uani 1 1 d . . . Cu12 Cu -0.51283(6) -0.29134(5) 0.15849(3) 0.0452(2) Uani 1 1 d . . . Cu13 Cu 0.05923(6) 0.22973(5) 0.27038(3) 0.0445(2) Uani 1 1 d . . . Cu14 Cu -0.41102(6) -0.37714(4) 0.24700(3) 0.03868(19) Uani 1 1 d . . . Cu15 Cu -0.07460(6) 0.30830(5) 0.24336(3) 0.0469(2) Uani 1 1 d . . . Cu16 Cu -0.62290(6) -0.39813(5) 0.21999(3) 0.0409(2) Uani 1 1 d . . . O1 O -0.1849(3) 0.1010(2) 0.29639(14) 0.0406(10) Uani 1 1 d . . . O2 O -0.3901(3) -0.1584(2) 0.28712(13) 0.0388(10) Uani 1 1 d . . . O3 O -0.1910(3) 0.0455(2) 0.20158(13) 0.0372(10) Uani 1 1 d . . . O4 O -0.3832(3) -0.2043(2) 0.19267(13) 0.0361(10) Uani 1 1 d . . . O5 O -0.2140(3) 0.1893(2) 0.23355(14) 0.0446(11) Uani 1 1 d . . . H5 H -0.2626 0.1976 0.2269 0.067 Uiso 1 1 d R . . O6 O -0.5685(3) -0.2651(2) 0.21878(14) 0.0438(11) Uani 1 1 d . . . H6 H -0.6170 -0.2534 0.2159 0.066 Uiso 1 1 d R . . O7 O -0.2214(3) -0.0201(2) 0.34658(16) 0.0512(12) Uani 1 1 d . . . H7 H -0.2495 -0.0332 0.3056 0.077 Uiso 1 1 d R . . O8 O -0.2051(3) -0.1139(2) 0.16823(14) 0.0542(13) Uani 1 1 d . . . H8 H -0.2184 -0.0990 0.1972 0.081 Uiso 1 1 d R . . O9 O -0.3858(4) 0.0579(3) 0.28333(19) 0.0694(15) Uani 1 1 d . . . O10 O -0.4924(4) -0.0643(3) 0.2699(2) 0.0785(17) Uani 1 1 d . . . O11 O -0.3948(4) 0.0151(4) 0.1756(2) 0.0841(17) Uani 1 1 d . . . O12 O -0.4745(5) -0.1103(3) 0.1654(2) 0.0895(19) Uani 1 1 d . . . O13 O -0.2108(4) 0.0936(3) 0.43437(15) 0.0624(14) Uani 1 1 d . . . O14 O -0.3043(3) -0.0326(3) 0.43014(16) 0.0588(13) Uani 1 1 d . . . O15 O -0.1770(3) -0.0932(3) 0.07475(15) 0.0503(12) Uani 1 1 d . . . O16 O -0.2712(4) -0.2181(3) 0.07150(16) 0.0624(14) Uani 1 1 d . . . O17 O -0.1674(4) 0.2030(3) 0.37748(16) 0.0651(14) Uani 1 1 d . J . O18 O -0.4547(4) -0.1743(3) 0.36503(16) 0.0631(14) Uani 1 1 d . . . O19 O -0.1514(4) 0.0655(2) 0.11844(15) 0.0571(13) Uani 1 1 d . . . O20 O -0.4400(4) -0.2996(3) 0.10557(16) 0.0749(16) Uani 1 1 d . . . O21 O 0.1197(3) 0.2236(3) 0.33347(16) 0.0547(12) Uani 1 1 d . . . O22 O 0.0036(3) 0.1045(3) 0.32589(15) 0.0491(12) Uani 1 1 d . . . O23 O 0.1232(3) 0.1682(3) 0.23137(16) 0.0508(12) Uani 1 1 d . . . O24 O 0.0002(3) 0.0510(3) 0.21736(15) 0.0463(11) Uani 1 1 d . . . O25 O -0.2542(3) -0.2170(2) 0.31814(14) 0.0454(11) Uani 1 1 d . . . O26 O -0.3181(3) -0.3469(3) 0.31036(16) 0.0475(11) Uani 1 1 d . . . O27 O -0.2404(3) -0.2625(3) 0.21294(15) 0.0460(11) Uani 1 1 d . . . O28 O -0.3146(3) -0.3903(2) 0.20744(16) 0.0471(11) Uani 1 1 d . . . O29 O -0.2178(4) 0.3015(3) 0.32312(17) 0.0599(13) Uani 1 1 d . . . O30 O -0.1235(4) 0.3804(3) 0.28230(18) 0.0604(13) Uani 1 1 d . . . O31 O -0.2057(3) 0.1984(3) 0.13132(15) 0.0526(12) Uani 1 1 d . . . O32 O -0.1251(4) 0.3249(3) 0.18120(16) 0.0559(13) Uani 1 1 d . . . O33 O -0.0100(3) 0.2917(2) 0.30242(14) 0.0460(11) Uani 1 1 d . . . O34 O -0.0062(3) 0.2438(2) 0.21090(15) 0.0475(11) Uani 1 1 d . . . O35 O -0.6544(4) -0.2658(3) 0.30656(18) 0.0589(13) Uani 1 1 d . . . O36 O -0.7261(3) -0.3954(3) 0.25750(16) 0.0525(12) Uani 1 1 d . . . O37 O -0.6441(3) -0.3582(3) 0.11372(15) 0.0574(13) Uani 1 1 d . . . O38 O -0.7219(3) -0.4403(2) 0.15702(16) 0.0491(12) Uani 1 1 d . . . O39 O -0.5162(3) -0.3645(2) 0.27931(14) 0.0437(11) Uani 1 1 d . . . O40 O -0.5144(3) -0.4085(2) 0.18780(14) 0.0407(10) Uani 1 1 d . . . C1 C -0.4553(6) -0.0526(5) 0.1494(3) 0.0561(19) Uani 1 1 d . . . C2 C -0.5070(6) -0.0643(5) 0.0952(3) 0.070(2) Uani 1 1 d . . . C3 C -0.6141(7) -0.1225(7) 0.0844(4) 0.138(4) Uani 1 1 d . . . H3A H -0.6504 -0.0994 0.1069 0.207 Uiso 1 1 calc R . . H3B H -0.6163 -0.1722 0.0907 0.207 Uiso 1 1 calc R . . H3C H -0.6451 -0.1338 0.0485 0.207 Uiso 1 1 calc R . . C4 C -0.4991(9) 0.0115(6) 0.0870(4) 0.148(5) Uani 1 1 d . . . H4A H -0.5349 0.0354 0.1094 0.222 Uiso 1 1 calc R . . H4B H -0.5285 0.0021 0.0511 0.222 Uiso 1 1 calc R . . H4C H -0.4287 0.0479 0.0948 0.222 Uiso 1 1 calc R . . C5 C -0.4547(7) -0.1036(6) 0.0592(3) 0.114(4) Uani 1 1 d . . . H5A H -0.4851 -0.1125 0.0236 0.171 Uiso 1 1 calc R . . H5B H -0.4615 -0.1548 0.0645 0.171 Uiso 1 1 calc R . . H5C H -0.3838 -0.0687 0.0663 0.171 Uiso 1 1 calc R . . C6 C -0.4598(6) 0.0091(5) 0.2904(3) 0.0519(18) Uani 1 1 d . A . C7 C -0.5174(6) 0.0395(5) 0.3286(3) 0.065(2) Uani 1 1 d . . . C8 C -0.4717(11) 0.0456(10) 0.3789(5) 0.063(4) Uiso 0.50 1 d P A 1 H8A H -0.4122 0.0956 0.3923 0.094 Uiso 0.50 1 calc PR A 1 H8B H -0.4524 0.0004 0.3772 0.094 Uiso 0.50 1 calc PR A 1 H8C H -0.5191 0.0451 0.4015 0.094 Uiso 0.50 1 calc PR A 1 C9 C -0.5191(13) 0.1200(10) 0.3229(6) 0.082(5) Uiso 0.50 1 d P A 1 H9A H -0.4970 0.1282 0.2915 0.122 Uiso 0.50 1 calc PR A 1 H9B H -0.4743 0.1641 0.3526 0.122 Uiso 0.50 1 calc PR A 1 H9C H -0.5872 0.1179 0.3210 0.122 Uiso 0.50 1 calc PR A 1 C10 C -0.6288(11) -0.0210(9) 0.3152(6) 0.072(5) Uiso 0.50 1 d P A 1 H10A H -0.6650 -0.0143 0.2857 0.108 Uiso 0.50 1 calc PR A 1 H10B H -0.6594 -0.0109 0.3447 0.108 Uiso 0.50 1 calc PR A 1 H10C H -0.6317 -0.0755 0.3068 0.108 Uiso 0.50 1 calc PR A 1 C8' C -0.5465(17) -0.0176(13) 0.3632(8) 0.123(7) Uiso 0.50 1 d P A 2 H8'A H -0.4878 -0.0056 0.3893 0.185 Uiso 0.50 1 calc PR A 2 H8'B H -0.5704 -0.0733 0.3419 0.185 Uiso 0.50 1 calc PR A 2 H8'C H -0.5992 -0.0096 0.3800 0.185 Uiso 0.50 1 calc PR A 2 C9' C -0.4470(14) 0.1186(12) 0.3673(7) 0.108(7) Uiso 0.50 1 d P A 2 H9'A H -0.4266 0.1598 0.3499 0.162 Uiso 0.50 1 calc PR A 2 H9'B H -0.3879 0.1127 0.3828 0.162 Uiso 0.50 1 calc PR A 2 H9'C H -0.4813 0.1343 0.3941 0.162 Uiso 0.50 1 calc PR A 2 C10' C -0.5979(14) 0.0470(12) 0.3030(7) 0.095(6) Uiso 0.50 1 d P A 2 H10D H -0.5750 0.0815 0.2814 0.143 Uiso 0.50 1 calc PR A 2 H10E H -0.6300 0.0706 0.3280 0.143 Uiso 0.50 1 calc PR A 2 H10F H -0.6458 -0.0058 0.2816 0.143 Uiso 0.50 1 calc PR A 2 C11 C -0.2128(5) -0.1675(4) 0.0552(2) 0.0506(18) Uani 1 1 d . B . C12 C -0.1818(6) -0.1988(4) 0.0055(3) 0.078(3) Uani 1 1 d . . . C13 C -0.2618(10) -0.2705(8) -0.0311(5) 0.055(4) Uiso 0.50 1 d P B 1 H13A H -0.2534 -0.3183 -0.0269 0.083 Uiso 0.50 1 calc PR B 1 H13B H -0.2583 -0.2685 -0.0661 0.083 Uiso 0.50 1 calc PR B 1 H13C H -0.3268 -0.2723 -0.0245 0.083 Uiso 0.50 1 calc PR B 1 C14 C -0.0963(10) -0.2336(8) 0.0255(5) 0.055(4) Uiso 0.50 1 d P B 1 H14A H -0.0520 -0.1956 0.0577 0.082 Uiso 0.50 1 calc PR B 1 H14B H -0.0570 -0.2399 -0.0006 0.082 Uiso 0.50 1 calc PR B 1 H14C H -0.1311 -0.2853 0.0309 0.082 Uiso 0.50 1 calc PR B 1 C15 C -0.1321(11) -0.1342(8) -0.0167(5) 0.047(4) Uiso 0.50 1 d P B 1 H15A H -0.0613 -0.1071 0.0000 0.070 Uiso 0.50 1 calc PR B 1 H15B H -0.1636 -0.0957 -0.0113 0.070 Uiso 0.50 1 calc PR B 1 H15C H -0.1386 -0.1571 -0.0535 0.070 Uiso 0.50 1 calc PR B 1 C13' C -0.2833(12) -0.2039(10) -0.0410(6) 0.090(5) Uiso 0.50 1 d P B 2 H13D H -0.2984 -0.1566 -0.0292 0.135 Uiso 0.50 1 calc PR B 2 H13E H -0.3426 -0.2520 -0.0448 0.135 Uiso 0.50 1 calc PR B 2 H13F H -0.2637 -0.2058 -0.0741 0.135 Uiso 0.50 1 calc PR B 2 C14' C -0.1937(15) -0.2765(11) -0.0051(7) 0.102(6) Uiso 0.50 1 d P B 2 H14D H -0.1412 -0.2807 0.0178 0.153 Uiso 0.50 1 calc PR B 2 H14E H -0.1895 -0.2965 -0.0408 0.153 Uiso 0.50 1 calc PR B 2 H14F H -0.2591 -0.3083 0.0002 0.153 Uiso 0.50 1 calc PR B 2 C15' C -0.0938(12) -0.1405(10) -0.0038(6) 0.070(5) Uiso 0.50 1 d P B 2 H15D H -0.0346 -0.1320 0.0207 0.105 Uiso 0.50 1 calc PR B 2 H15E H -0.1019 -0.0900 0.0005 0.105 Uiso 0.50 1 calc PR B 2 H15F H -0.0860 -0.1605 -0.0388 0.105 Uiso 0.50 1 calc PR B 2 C16 C -0.2485(5) 0.0394(4) 0.4541(2) 0.0409(16) Uani 1 1 d . C . C17 C -0.2255(8) 0.0612(5) 0.5132(3) 0.093(3) Uani 1 1 d . . . C18 C -0.1281(13) 0.0347(11) 0.5229(7) 0.099(6) Uiso 0.50 1 d P C 1 H18A H -0.0992 0.0305 0.4923 0.148 Uiso 0.50 1 calc PR C 1 H18B H -0.1511 -0.0170 0.5297 0.148 Uiso 0.50 1 calc PR C 1 H18C H -0.0773 0.0751 0.5524 0.148 Uiso 0.50 1 calc PR C 1 C19 C -0.3026(14) 0.0140(12) 0.5345(7) 0.096(6) Uiso 0.50 1 d P C 1 H19A H -0.2890 -0.0318 0.5387 0.144 Uiso 0.50 1 calc PR C 1 H19B H -0.3674 -0.0050 0.5112 0.144 Uiso 0.50 1 calc PR C 1 H19C H -0.3037 0.0467 0.5678 0.144 Uiso 0.50 1 calc PR C 1 C20 C -0.1791(13) 0.1545(10) 0.5387(6) 0.079(5) Uiso 0.50 1 d P C 1 H20A H -0.1070 0.1752 0.5406 0.118 Uiso 0.50 1 calc PR C 1 H20B H -0.1920 0.1670 0.5734 0.118 Uiso 0.50 1 calc PR C 1 H20C H -0.2096 0.1793 0.5181 0.118 Uiso 0.50 1 calc PR C 1 C18' C -0.3221(17) 0.0898(14) 0.5289(8) 0.148(9) Uiso 0.50 1 d P C 2 H18D H -0.3523 0.1012 0.4997 0.222 Uiso 0.50 1 calc PR C 2 H18E H -0.2956 0.1378 0.5586 0.222 Uiso 0.50 1 calc PR C 2 H18F H -0.3728 0.0466 0.5372 0.222 Uiso 0.50 1 calc PR C 2 C19' C -0.2476(17) -0.0071(12) 0.5349(8) 0.116(7) Uiso 0.50 1 d P C 2 H19D H -0.1980 -0.0303 0.5297 0.174 Uiso 0.50 1 calc PR C 2 H19E H -0.3143 -0.0477 0.5176 0.174 Uiso 0.50 1 calc PR C 2 H19F H -0.2452 0.0118 0.5717 0.174 Uiso 0.50 1 calc PR C 2 C20' C -0.1354(17) 0.1247(14) 0.5347(9) 0.132(8) Uiso 0.50 1 d P C 2 H20D H -0.0812 0.1087 0.5257 0.197 Uiso 0.50 1 calc PR C 2 H20E H -0.1274 0.1415 0.5720 0.197 Uiso 0.50 1 calc PR C 2 H20F H -0.1336 0.1692 0.5215 0.197 Uiso 0.50 1 calc PR C 2 C21 C 0.0816(5) 0.0943(4) 0.2113(2) 0.0402(16) Uani 1 1 d . . . C22 C 0.1394(5) 0.0561(4) 0.1778(2) 0.0476(17) Uani 1 1 d . . . C23 C 0.1873(6) 0.1100(5) 0.1456(3) 0.079(3) Uani 1 1 d . . . H23A H 0.2321 0.1629 0.1684 0.118 Uiso 1 1 calc R . . H23B H 0.1350 0.1152 0.1232 0.118 Uiso 1 1 calc R . . H23C H 0.2254 0.0865 0.1247 0.118 Uiso 1 1 calc R . . C24 C 0.2220(6) 0.0533(5) 0.2145(3) 0.082(3) Uani 1 1 d . . . H24A H 0.2649 0.1076 0.2360 0.123 Uiso 1 1 calc R . . H24B H 0.2618 0.0298 0.1950 0.123 Uiso 1 1 calc R . . H24C H 0.1927 0.0208 0.2363 0.123 Uiso 1 1 calc R . . C25 C 0.0706(6) -0.0259(4) 0.1423(3) 0.074(2) Uani 1 1 d . . . H25A H 0.0188 -0.0209 0.1194 0.110 Uiso 1 1 calc R . . H25B H 0.0393 -0.0603 0.1627 0.110 Uiso 1 1 calc R . . H25C H 0.1092 -0.0495 0.1219 0.110 Uiso 1 1 calc R . . C26 C 0.0809(6) 0.1651(5) 0.3494(2) 0.0497(18) Uani 1 1 d . . . C27 C 0.1370(6) 0.1656(5) 0.4003(3) 0.066(2) Uani 1 1 d . . . C28 C 0.0683(7) 0.1133(7) 0.4246(3) 0.117(4) Uani 1 1 d . . . H28A H 0.0167 0.1333 0.4326 0.175 Uiso 1 1 calc R . . H28B H 0.1057 0.1132 0.4562 0.175 Uiso 1 1 calc R . . H28C H 0.0369 0.0589 0.4011 0.175 Uiso 1 1 calc R . . C29 C 0.2183(7) 0.1348(7) 0.3875(3) 0.130(4) Uani 1 1 d . . . H29A H 0.1871 0.0795 0.3653 0.195 Uiso 1 1 calc R . . H29B H 0.2581 0.1371 0.4193 0.195 Uiso 1 1 calc R . . H29C H 0.2617 0.1681 0.3699 0.195 Uiso 1 1 calc R . . C30 C 0.1923(8) 0.2508(6) 0.4346(3) 0.127(4) Uani 1 1 d . . . H30A H 0.1441 0.2735 0.4447 0.190 Uiso 1 1 calc R . . H30B H 0.2350 0.2825 0.4160 0.190 Uiso 1 1 calc R . . H30C H 0.2336 0.2513 0.4652 0.190 Uiso 1 1 calc R . . C31 C -0.2497(5) -0.3341(4) 0.1983(2) 0.0405(16) Uani 1 1 d . D . C32 C -0.1757(5) -0.3537(4) 0.1677(2) 0.0485(17) Uani 1 1 d . . . C33 C -0.1263(14) -0.2890(10) 0.1442(7) 0.082(6) Uiso 0.50 1 d P D 1 H33A H -0.0867 -0.2391 0.1714 0.122 Uiso 0.50 1 calc PR D 1 H33B H -0.1774 -0.2813 0.1226 0.122 Uiso 0.50 1 calc PR D 1 H33C H -0.0825 -0.3045 0.1232 0.122 Uiso 0.50 1 calc PR D 1 C34 C -0.2385(12) -0.4333(10) 0.1213(6) 0.066(5) Uiso 0.50 1 d P D 1 H34A H -0.2708 -0.4773 0.1350 0.099 Uiso 0.50 1 calc PR D 1 H34B H -0.1936 -0.4466 0.1002 0.099 Uiso 0.50 1 calc PR D 1 H34C H -0.2894 -0.4246 0.1002 0.099 Uiso 0.50 1 calc PR D 1 C35 C -0.1310(15) -0.4044(11) 0.1945(7) 0.075(6) Uiso 0.50 1 d P D 1 H35A H -0.0848 -0.3693 0.2270 0.112 Uiso 0.50 1 calc PR D 1 H35B H -0.0953 -0.4279 0.1719 0.112 Uiso 0.50 1 calc PR D 1 H35C H -0.1855 -0.4469 0.2012 0.112 Uiso 0.50 1 calc PR D 1 C33' C -0.0868(11) -0.2783(9) 0.1690(6) 0.058(4) Uiso 0.50 1 d P D 2 H33D H -0.0644 -0.2409 0.2037 0.088 Uiso 0.50 1 calc PR D 2 H33E H -0.1072 -0.2530 0.1450 0.088 Uiso 0.50 1 calc PR D 2 H33F H -0.0321 -0.2928 0.1591 0.088 Uiso 0.50 1 calc PR D 2 C34' C -0.2309(12) -0.4007(10) 0.1144(6) 0.061(5) Uiso 0.50 1 d P D 2 H34D H -0.2329 -0.3643 0.0945 0.092 Uiso 0.50 1 calc PR D 2 H34E H -0.2991 -0.4347 0.1148 0.092 Uiso 0.50 1 calc PR D 2 H34F H -0.1972 -0.4341 0.0988 0.092 Uiso 0.50 1 calc PR D 2 C35' C -0.1086(14) -0.3696(12) 0.1991(7) 0.074(6) Uiso 0.50 1 d P D 2 H35D H -0.0695 -0.3216 0.2278 0.111 Uiso 0.50 1 calc PR D 2 H35E H -0.0637 -0.3854 0.1792 0.111 Uiso 0.50 1 calc PR D 2 H35F H -0.1457 -0.4130 0.2123 0.111 Uiso 0.50 1 calc PR D 2 C36 C -0.2603(5) -0.2756(4) 0.3336(2) 0.0366(15) Uani 1 1 d . . . C37 C -0.1910(5) -0.2599(4) 0.3837(2) 0.0454(17) Uani 1 1 d . . . C38 C -0.1577(6) -0.1751(4) 0.4171(2) 0.069(2) Uani 1 1 d . . . H38A H -0.2156 -0.1658 0.4271 0.103 Uiso 1 1 calc R . . H38B H -0.1262 -0.1384 0.3982 0.103 Uiso 1 1 calc R . . H38C H -0.1097 -0.1660 0.4479 0.103 Uiso 1 1 calc R . . C39 C -0.2429(5) -0.3179(4) 0.4126(2) 0.064(2) Uani 1 1 d . . . H39A H -0.3003 -0.3077 0.4225 0.097 Uiso 1 1 calc R . . H39B H -0.1959 -0.3102 0.4434 0.097 Uiso 1 1 calc R . . H39C H -0.2656 -0.3729 0.3904 0.097 Uiso 1 1 calc R . . C40 C -0.1004(5) -0.2749(4) 0.3681(3) 0.065(2) Uani 1 1 d . . . H40A H -0.1222 -0.3303 0.3467 0.097 Uiso 1 1 calc R . . H40B H -0.0522 -0.2654 0.3990 0.097 Uiso 1 1 calc R . . H40C H -0.0690 -0.2387 0.3488 0.097 Uiso 1 1 calc R . . C41 C -0.1767(6) 0.2727(5) 0.1405(3) 0.059(2) Uani 1 1 d . E . C42 C -0.2064(8) 0.3021(5) 0.0956(3) 0.089(3) Uani 1 1 d . . . C43 C -0.1023(12) 0.3135(10) 0.0661(6) 0.066(5) Uiso 0.50 1 d P E 1 H43A H -0.0412 0.3512 0.0910 0.099 Uiso 0.50 1 calc PR E 1 H43B H -0.1107 0.3338 0.0370 0.099 Uiso 0.50 1 calc PR E 1 H43C H -0.0976 0.2617 0.0539 0.099 Uiso 0.50 1 calc PR E 1 C44 C -0.2873(11) 0.2426(9) 0.0555(5) 0.053(4) Uiso 0.50 1 d P E 1 H44A H -0.3499 0.2321 0.0675 0.079 Uiso 0.50 1 calc PR E 1 H44B H -0.2757 0.1933 0.0461 0.079 Uiso 0.50 1 calc PR E 1 H44C H -0.2913 0.2617 0.0256 0.079 Uiso 0.50 1 calc PR E 1 C45 C -0.1762(12) 0.3876(9) 0.1098(6) 0.060(5) Uiso 0.50 1 d P E 1 H45A H -0.2232 0.4025 0.1285 0.090 Uiso 0.50 1 calc PR E 1 H45B H -0.1759 0.4047 0.0788 0.090 Uiso 0.50 1 calc PR E 1 H45C H -0.1091 0.4138 0.1316 0.090 Uiso 0.50 1 calc PR E 1 C43' C -0.160(2) 0.2825(16) 0.0559(10) 0.148(11) Uiso 0.50 1 d P E 2 H43D H -0.2101 0.2400 0.0270 0.221 Uiso 0.50 1 calc PR E 2 H43E H -0.1097 0.2642 0.0677 0.221 Uiso 0.50 1 calc PR E 2 H43F H -0.1283 0.3297 0.0448 0.221 Uiso 0.50 1 calc PR E 2 C44' C -0.3255(14) 0.2486(12) 0.0731(8) 0.101(7) Uiso 0.50 1 d P E 2 H44D H -0.3624 0.2578 0.1000 0.152 Uiso 0.50 1 calc PR E 2 H44E H -0.3371 0.1920 0.0617 0.152 Uiso 0.50 1 calc PR E 2 H44F H -0.3486 0.2641 0.0441 0.152 Uiso 0.50 1 calc PR E 2 C45' C -0.2238(15) 0.3751(12) 0.1160(7) 0.093(7) Uiso 0.50 1 d P E 2 H45D H -0.2831 0.3622 0.1311 0.139 Uiso 0.50 1 calc PR E 2 H45E H -0.2343 0.3974 0.0882 0.139 Uiso 0.50 1 calc PR E 2 H45F H -0.1658 0.4144 0.1424 0.139 Uiso 0.50 1 calc PR E 2 C46 C -0.1854(6) 0.3645(5) 0.3103(3) 0.057(2) Uani 1 1 d . F . C47 C -0.2195(6) 0.4333(5) 0.3343(3) 0.074(2) Uani 1 1 d . . . C48 C -0.2958(13) 0.4076(11) 0.3697(7) 0.073(5) Uiso 0.50 1 d P F 1 H48A H -0.2707 0.3829 0.3925 0.109 Uiso 0.50 1 calc PR F 1 H48B H -0.3607 0.3693 0.3483 0.109 Uiso 0.50 1 calc PR F 1 H48C H -0.3035 0.4548 0.3902 0.109 Uiso 0.50 1 calc PR F 1 C49 C -0.1153(13) 0.5045(11) 0.3731(7) 0.065(5) Uiso 0.50 1 d P F 1 H49A H -0.0994 0.4887 0.4033 0.098 Uiso 0.50 1 calc PR F 1 H49B H -0.1249 0.5545 0.3838 0.098 Uiso 0.50 1 calc PR F 1 H49C H -0.0602 0.5121 0.3549 0.098 Uiso 0.50 1 calc PR F 1 C50 C -0.2596(15) 0.4603(12) 0.2977(7) 0.084(7) Uiso 0.50 1 d P F 1 H50A H -0.3301 0.4484 0.2983 0.126 Uiso 0.50 1 calc PR F 1 H50B H -0.2537 0.4334 0.2637 0.126 Uiso 0.50 1 calc PR F 1 H50C H -0.2232 0.5180 0.3056 0.126 Uiso 0.50 1 calc PR F 1 C48' C -0.3251(14) 0.3932(12) 0.3449(7) 0.088(6) Uiso 0.50 1 d P F 2 H48D H -0.3205 0.3677 0.3716 0.132 Uiso 0.50 1 calc PR F 2 H48E H -0.3695 0.3529 0.3134 0.132 Uiso 0.50 1 calc PR F 2 H48F H -0.3520 0.4338 0.3562 0.132 Uiso 0.50 1 calc PR F 2 C49' C -0.1461(14) 0.4864(12) 0.3813(8) 0.074(6) Uiso 0.50 1 d P F 2 H49D H -0.1469 0.4574 0.4066 0.111 Uiso 0.50 1 calc PR F 2 H49E H -0.1628 0.5323 0.3953 0.111 Uiso 0.50 1 calc PR F 2 H49F H -0.0795 0.5052 0.3736 0.111 Uiso 0.50 1 calc PR F 2 C50' C -0.2247(13) 0.4782(10) 0.2905(6) 0.057(5) Uiso 0.50 1 d P F 2 H50D H -0.2840 0.4447 0.2632 0.085 Uiso 0.50 1 calc PR F 2 H50E H -0.1648 0.4873 0.2760 0.085 Uiso 0.50 1 calc PR F 2 H50F H -0.2285 0.5295 0.3060 0.085 Uiso 0.50 1 calc PR F 2 C51 C -0.7172(5) -0.4137(4) 0.1194(3) 0.0482(17) Uani 1 1 d . G . C52 C -0.8100(6) -0.4573(4) 0.0743(3) 0.065(2) Uani 1 1 d . . . C53 C -0.8338(14) -0.5453(11) 0.0558(7) 0.075(6) Uiso 0.50 1 d P G 1 H53A H -0.7810 -0.5540 0.0393 0.113 Uiso 0.50 1 calc PR G 1 H53B H -0.8977 -0.5723 0.0309 0.113 Uiso 0.50 1 calc PR G 1 H53C H -0.8383 -0.5669 0.0849 0.113 Uiso 0.50 1 calc PR G 1 C54 C -0.8971(13) -0.4804(11) 0.0904(6) 0.069(5) Uiso 0.50 1 d P G 1 H54A H -0.9279 -0.5388 0.0807 0.104 Uiso 0.50 1 calc PR G 1 H54B H -0.9423 -0.4608 0.0744 0.104 Uiso 0.50 1 calc PR G 1 H54C H -0.8842 -0.4585 0.1277 0.104 Uiso 0.50 1 calc PR G 1 C55 C -0.8152(14) -0.4047(11) 0.0394(7) 0.071(6) Uiso 0.50 1 d P G 1 H55A H -0.7646 -0.4019 0.0185 0.107 Uiso 0.50 1 calc PR G 1 H55B H -0.8028 -0.3508 0.0607 0.107 Uiso 0.50 1 calc PR G 1 H55C H -0.8815 -0.4281 0.0169 0.107 Uiso 0.50 1 calc PR G 1 C53' C -0.7930(16) -0.5338(12) 0.0434(8) 0.098(7) Uiso 0.50 1 d P G 2 H53D H -0.7291 -0.5164 0.0327 0.147 Uiso 0.50 1 calc PR G 2 H53E H -0.8472 -0.5643 0.0131 0.147 Uiso 0.50 1 calc PR G 2 H53F H -0.7924 -0.5675 0.0655 0.147 Uiso 0.50 1 calc PR G 2 C54' C -0.9052(12) -0.4476(10) 0.1017(6) 0.061(5) Uiso 0.50 1 d P G 2 H54D H -0.8903 -0.3909 0.1170 0.091 Uiso 0.50 1 calc PR G 2 H54E H -0.9129 -0.4744 0.1284 0.091 Uiso 0.50 1 calc PR G 2 H54F H -0.9671 -0.4720 0.0756 0.091 Uiso 0.50 1 calc PR G 2 C55' C -0.7946(13) -0.4253(10) 0.0296(6) 0.056(4) Uiso 0.50 1 d P G 2 H55D H -0.7390 -0.4343 0.0163 0.084 Uiso 0.50 1 calc PR G 2 H55E H -0.7793 -0.3679 0.0406 0.084 Uiso 0.50 1 calc PR G 2 H55F H -0.8554 -0.4527 0.0026 0.084 Uiso 0.50 1 calc PR G 2 C56 C -0.7258(5) -0.3349(5) 0.2886(3) 0.0478(18) Uani 1 1 d . H . C57 C -0.8224(6) -0.3462(5) 0.3090(3) 0.066(2) Uani 1 1 d . . . C58 C -0.8323(14) -0.2659(10) 0.3276(7) 0.081(6) Uiso 0.50 1 d P H 1 H58A H -0.7985 -0.2398 0.3637 0.121 Uiso 0.50 1 calc PR H 1 H58B H -0.9031 -0.2750 0.3240 0.121 Uiso 0.50 1 calc PR H 1 H58C H -0.8017 -0.2316 0.3070 0.121 Uiso 0.50 1 calc PR H 1 C59 C -0.9095(14) -0.4316(11) 0.2762(7) 0.064(5) Uiso 0.50 1 d P H 1 H59A H -0.8897 -0.4746 0.2807 0.096 Uiso 0.50 1 calc PR H 1 H59B H -0.9200 -0.4347 0.2398 0.096 Uiso 0.50 1 calc PR H 1 H59C H -0.9716 -0.4372 0.2881 0.096 Uiso 0.50 1 calc PR H 1 C60 C -0.8028(13) -0.3716(11) 0.3577(6) 0.062(5) Uiso 0.50 1 d P H 1 H60A H -0.7815 -0.4161 0.3489 0.093 Uiso 0.50 1 calc PR H 1 H60B H -0.8643 -0.3884 0.3707 0.093 Uiso 0.50 1 calc PR H 1 H60C H -0.7505 -0.3264 0.3841 0.093 Uiso 0.50 1 calc PR H 1 C58' C -0.8582(12) -0.2821(10) 0.3002(6) 0.067(5) Uiso 0.50 1 d P H 2 H58D H -0.8076 -0.2291 0.3196 0.100 Uiso 0.50 1 calc PR H 2 H58E H -0.9209 -0.2895 0.3118 0.100 Uiso 0.50 1 calc PR H 2 H58F H -0.8689 -0.2867 0.2636 0.100 Uiso 0.50 1 calc PR H 2 C59' C -0.9092(18) -0.4034(13) 0.2731(9) 0.092(8) Uiso 0.50 1 d P H 2 H59D H -0.9101 -0.4569 0.2692 0.138 Uiso 0.50 1 calc PR H 2 H59E H -0.9091 -0.3927 0.2400 0.138 Uiso 0.50 1 calc PR H 2 H59F H -0.9684 -0.4003 0.2853 0.138 Uiso 0.50 1 calc PR H 2 C60' C -0.8032(15) -0.3386(12) 0.3667(7) 0.084(7) Uiso 0.50 1 d P H 2 H60D H -0.7809 -0.3800 0.3719 0.126 Uiso 0.50 1 calc PR H 2 H60E H -0.8650 -0.3451 0.3791 0.126 Uiso 0.50 1 calc PR H 2 H60F H -0.7517 -0.2859 0.3856 0.126 Uiso 0.50 1 calc PR H 2 C61 C -0.1308(5) 0.0747(4) 0.0706(2) 0.0512(18) Uani 1 1 d . . . H61A H -0.0858 0.0478 0.0604 0.061 Uiso 1 1 calc R . . H61B H -0.0951 0.1322 0.0749 0.061 Uiso 1 1 calc R . . C62 C -0.2202(5) 0.0422(4) 0.0291(2) 0.058(2) Uani 1 1 d . . . H62A H -0.2660 0.0685 0.0390 0.070 Uiso 1 1 calc R . . H62B H -0.2556 -0.0157 0.0239 0.070 Uiso 1 1 calc R . . C63 C -0.1917(6) 0.0557(5) -0.0213(2) 0.082(3) Uani 1 1 d . . . H63A H -0.2523 0.0350 -0.0480 0.122 Uiso 1 1 calc R . . H63B H -0.1487 0.0277 -0.0319 0.122 Uiso 1 1 calc R . . H63C H -0.1559 0.1129 -0.0160 0.122 Uiso 1 1 calc R . . C64 C -0.1755(8) 0.2546(5) 0.4197(3) 0.092(3) Uani 1 1 d D . . H64A H -0.2338 0.2246 0.4322 0.139 Uiso 0.50 1 calc PR I 1 H64B H -0.1908 0.2961 0.4085 0.139 Uiso 0.50 1 calc PR I 1 H64C H -0.1146 0.2991 0.4191 0.139 Uiso 0.50 1 d PR I 2 H64D H -0.1559 0.2287 0.4421 0.139 Uiso 0.50 1 d PR I 2 C65 C -0.0912(9) 0.2949(7) 0.4629(4) 0.091(4) Uiso 0.70 1 d PD J 1 H65A H -0.0771 0.2537 0.4751 0.109 Uiso 0.70 1 calc PR J 1 H65B H -0.0323 0.3238 0.4504 0.109 Uiso 0.70 1 calc PR J 1 C66 C -0.1007(13) 0.3510(10) 0.5065(6) 0.158(7) Uiso 0.70 1 d PD J 1 H66A H -0.0395 0.3737 0.5331 0.238 Uiso 0.70 1 calc PR J 1 H66B H -0.1574 0.3233 0.5203 0.238 Uiso 0.70 1 calc PR J 1 H66C H -0.1115 0.3938 0.4957 0.238 Uiso 0.70 1 calc PR J 1 C65' C -0.2609(19) 0.264(2) 0.4377(14) 0.172(18) Uiso 0.30 1 d PD J 2 H65C H -0.3061 0.2145 0.4430 0.206 Uiso 0.30 1 calc PR J 2 H65D H -0.2987 0.2800 0.4133 0.206 Uiso 0.30 1 calc PR J 2 C66' C -0.215(3) 0.328(2) 0.4858(13) 0.140(14) Uiso 0.30 1 d PD J 2 H66D H -0.2668 0.3398 0.5013 0.209 Uiso 0.30 1 calc PR J 2 H66E H -0.1689 0.3753 0.4795 0.209 Uiso 0.30 1 calc PR J 2 H66F H -0.1781 0.3103 0.5091 0.209 Uiso 0.30 1 calc PR J 2 C67 C -0.4696(7) -0.3595(5) 0.0540(3) 0.091(3) Uani 1 1 d . . . H67A H -0.4108 -0.3671 0.0431 0.109 Uiso 1 1 calc R . . H67B H -0.5188 -0.4115 0.0544 0.109 Uiso 1 1 calc R . . C68 C -0.5121(7) -0.3274(6) 0.0212(4) 0.101(3) Uani 1 1 d . . . H68A H -0.4623 -0.2764 0.0197 0.121 Uiso 1 1 calc R . . H68B H -0.5696 -0.3181 0.0328 0.121 Uiso 1 1 calc R . . C69 C -0.5485(7) -0.3969(7) -0.0356(3) 0.139(5) Uani 1 1 d . . . H69A H -0.5794 -0.3791 -0.0610 0.209 Uiso 1 1 calc R . . H69B H -0.5970 -0.4469 -0.0331 0.209 Uiso 1 1 calc R . . H69C H -0.4905 -0.4055 -0.0461 0.209 Uiso 1 1 calc R . . C70 C -0.4975(6) -0.1723(5) 0.4082(3) 0.086(3) Uani 1 1 d . . . H70A H -0.5704 -0.2033 0.3963 0.103 Uiso 1 1 calc R . . H70B H -0.4871 -0.1163 0.4249 0.103 Uiso 1 1 calc R . . C71 C -0.4616(8) -0.2024(6) 0.4470(3) 0.110(4) Uani 1 1 d . . . H71A H -0.3891 -0.1704 0.4599 0.133 Uiso 1 1 calc R . . H71B H -0.4703 -0.2580 0.4303 0.133 Uiso 1 1 calc R . . C72 C -0.5112(10) -0.2014(8) 0.4920(4) 0.196(7) Uani 1 1 d . . . H72A H -0.4826 -0.2235 0.5155 0.294 Uiso 1 1 calc R . . H72B H -0.5829 -0.2337 0.4800 0.294 Uiso 1 1 calc R . . H72C H -0.5005 -0.1464 0.5100 0.294 Uiso 1 1 calc R . . C73 C 0.0412(5) 0.2564(4) 0.1698(2) 0.0547(19) Uani 1 1 d . L . H73A H -0.0069 0.2578 0.1424 0.066 Uiso 1 1 calc R . . H73B H 0.0584 0.2103 0.1558 0.066 Uiso 1 1 calc R . . C74 C 0.1334(8) 0.3307(7) 0.1830(4) 0.148(5) Uani 1 1 d D . . H74A H 0.1840 0.3253 0.2070 0.222 Uiso 0.50 1 calc PR K 1 H74B H 0.1588 0.3330 0.1512 0.222 Uiso 0.50 1 calc PR K 1 H74C H 0.1846 0.3094 0.1751 0.222 Uiso 0.50 1 d PR K 2 H74D H 0.1246 0.3560 0.1562 0.222 Uiso 0.50 1 d PR K 2 C75 C 0.1289(14) 0.3967(9) 0.2024(7) 0.071(5) Uiso 0.50 1 d PD L 1 H75A H 0.1953 0.4394 0.2094 0.106 Uiso 0.50 1 calc PR L 1 H75B H 0.1054 0.3968 0.2345 0.106 Uiso 0.50 1 calc PR L 1 H75C H 0.0825 0.4054 0.1785 0.106 Uiso 0.50 1 calc PR L 1 C75' C 0.1873(17) 0.3857(14) 0.2225(7) 0.165(11) Uiso 0.50 1 d PD L 2 H75D H 0.2515 0.4153 0.2151 0.248 Uiso 0.50 1 calc PR L 2 H75E H 0.1985 0.3629 0.2499 0.248 Uiso 0.50 1 calc PR L 2 H75F H 0.1541 0.4220 0.2334 0.248 Uiso 0.50 1 calc PR L 2 C76 C 0.0304(5) 0.3456(4) 0.3537(2) 0.0500(18) Uani 1 1 d . . . H76A H 0.0387 0.3152 0.3774 0.060 Uiso 1 1 calc R . . H76B H -0.0178 0.3691 0.3642 0.060 Uiso 1 1 calc R . . C77 C 0.1280(6) 0.4111(4) 0.3586(3) 0.070(2) Uani 1 1 d . . . H77A H 0.1204 0.4422 0.3353 0.084 Uiso 1 1 calc R . . H77B H 0.1770 0.3882 0.3487 0.084 Uiso 1 1 calc R . . C78 C 0.1662(7) 0.4663(5) 0.4143(3) 0.097(3) Uani 1 1 d . . . H78A H 0.2309 0.5090 0.4173 0.145 Uiso 1 1 calc R . . H78B H 0.1739 0.4353 0.4373 0.145 Uiso 1 1 calc R . . H78C H 0.1183 0.4897 0.4238 0.145 Uiso 1 1 calc R . . C79 C -0.5283(5) -0.4745(4) 0.1441(2) 0.0562(19) Uani 1 1 d . . . H79A H -0.4637 -0.4668 0.1338 0.067 Uiso 1 1 calc R . . H79B H -0.5751 -0.4753 0.1150 0.067 Uiso 1 1 calc R . . C80 C -0.5699(8) -0.5559(5) 0.1552(4) 0.107(4) Uani 1 1 d . . . H80A H -0.6302 -0.5602 0.1693 0.129 Uiso 1 1 calc R . . H80B H -0.5907 -0.5990 0.1223 0.129 Uiso 1 1 calc R . . C81 C -0.5028(10) -0.5695(6) 0.1897(5) 0.155(5) Uani 1 1 d . . . H81A H -0.5364 -0.6215 0.1949 0.232 Uiso 1 1 calc R . . H81B H -0.4815 -0.5274 0.2225 0.232 Uiso 1 1 calc R . . H81C H -0.4443 -0.5688 0.1752 0.232 Uiso 1 1 calc R . . C82 C -0.5265(5) -0.3799(5) 0.3274(2) 0.062(2) Uani 1 1 d . N . H82A H -0.5797 -0.3646 0.3399 0.074 Uiso 1 1 calc R . . H82B H -0.4633 -0.3471 0.3529 0.074 Uiso 1 1 calc R . . C83 C -0.5528(8) -0.4697(6) 0.3216(3) 0.120(4) Uani 1 1 d D . . H83A H -0.6169 -0.5051 0.2975 0.180 Uiso 0.50 1 calc PR M 1 H83B H -0.4989 -0.4869 0.3123 0.180 Uiso 0.50 1 calc PR M 1 H83C H -0.5002 -0.4834 0.3070 0.180 Uiso 0.50 1 d PR M 2 H83D H -0.5424 -0.4691 0.3579 0.180 Uiso 0.50 1 d PR M 2 C84 C -0.5597(19) -0.4608(16) 0.3783(4) 0.169(7) Uiso 0.50 1 d PD N 1 H84A H -0.5696 -0.5115 0.3852 0.254 Uiso 0.50 1 calc PR N 1 H84B H -0.6160 -0.4463 0.3850 0.254 Uiso 0.50 1 calc PR N 1 H84C H -0.4977 -0.4190 0.4005 0.254 Uiso 0.50 1 calc PR N 1 C84' C -0.5598(3) -0.5006(2) 0.36853(13) 0.169(7) Uiso 0.50 1 d PD N 2 H84D H -0.5225 -0.5348 0.3678 0.254 Uiso 0.50 1 calc PR N 2 H84E H -0.6299 -0.5314 0.3678 0.254 Uiso 0.50 1 calc PR N 2 H84F H -0.5315 -0.4553 0.3999 0.254 Uiso 0.50 1 calc PR N 2 O41 O -0.1389(3) -0.0721(2) 0.26884(13) 0.0569(13) Uani 1 1 d R . . H41 H -0.1527 -0.0952 0.2372 0.085 Uiso 1 1 d R . . C85 C -0.0651(3) -0.0928(2) 0.29348(13) 0.093(3) Uani 1 1 d R . . H85A H -0.0933 -0.1495 0.2875 0.112 Uiso 1 1 d R . . H85B H -0.0522 -0.0679 0.3297 0.112 Uiso 1 1 d R . . C86 C 0.0237(8) -0.0765(6) 0.2795(4) 0.118(4) Uani 1 1 d . . . H86A H 0.0552 -0.0195 0.2875 0.142 Uiso 1 1 d R . . H86B H 0.0119 -0.0993 0.2431 0.142 Uiso 1 1 d R . . C87 C 0.0976(6) -0.1044(5) 0.3072(3) 0.089(3) Uani 1 1 d . . . H87A H 0.1598 -0.0899 0.2962 0.134 Uiso 1 1 d R . . H87B H 0.1097 -0.0810 0.3436 0.134 Uiso 1 1 d R . . H10M H 0.0660 -0.1614 0.2989 0.134 Uiso 1 1 d R . . 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 0.0412(5) 0.0364(5) 0.0422(5) 0.0110(4) 0.0082(4) 0.0106(4) Cu2 0.0470(5) 0.0326(5) 0.0485(5) 0.0145(4) 0.0132(4) 0.0167(4) Cu3 0.0467(5) 0.0350(5) 0.0310(4) 0.0101(3) 0.0083(4) 0.0137(4) Cu4 0.0451(5) 0.0338(5) 0.0302(4) 0.0069(3) 0.0080(4) 0.0143(4) Cu5 0.0473(5) 0.0321(5) 0.0302(4) 0.0088(3) 0.0106(4) 0.0087(4) Cu6 0.0566(5) 0.0333(5) 0.0323(4) 0.0055(3) 0.0147(4) 0.0055(4) Cu7 0.0422(5) 0.0424(5) 0.0278(4) 0.0106(3) 0.0089(3) 0.0148(4) Cu8 0.0476(5) 0.0337(4) 0.0296(4) 0.0086(3) 0.0098(3) 0.0183(4) Cu9 0.0561(5) 0.0375(5) 0.0362(4) 0.0076(4) 0.0102(4) 0.0174(4) Cu10 0.0489(5) 0.0441(5) 0.0349(4) 0.0102(4) 0.0139(4) 0.0190(4) Cu11 0.0555(5) 0.0332(5) 0.0305(4) 0.0109(3) 0.0043(4) 0.0128(4) Cu12 0.0503(5) 0.0394(5) 0.0303(4) 0.0077(4) 0.0059(4) 0.0024(4) Cu13 0.0472(5) 0.0409(5) 0.0363(4) 0.0073(4) 0.0040(4) 0.0112(4) Cu14 0.0418(5) 0.0343(5) 0.0383(4) 0.0100(3) 0.0090(4) 0.0136(4) Cu15 0.0586(6) 0.0353(5) 0.0408(5) 0.0104(4) 0.0039(4) 0.0140(4) Cu16 0.0399(5) 0.0425(5) 0.0383(4) 0.0143(4) 0.0077(4) 0.0126(4) O1 0.057(3) 0.040(3) 0.032(2) 0.0118(19) 0.015(2) 0.026(2) O2 0.040(2) 0.044(3) 0.030(2) 0.0023(19) 0.0103(19) 0.019(2) O3 0.050(3) 0.034(2) 0.025(2) 0.0090(18) 0.0043(19) 0.014(2) O4 0.042(3) 0.032(2) 0.029(2) 0.0069(18) 0.0093(19) 0.011(2) O5 0.054(3) 0.042(3) 0.037(2) 0.010(2) 0.009(2) 0.018(2) O6 0.042(3) 0.047(3) 0.037(2) 0.012(2) 0.011(2) 0.012(2) O7 0.059(3) 0.036(3) 0.050(3) 0.007(2) 0.020(2) 0.011(2) O8 0.081(3) 0.031(3) 0.029(2) 0.0093(19) 0.010(2) -0.002(2) O9 0.049(3) 0.055(3) 0.086(4) -0.004(3) 0.034(3) 0.011(3) O10 0.086(4) 0.060(4) 0.133(5) 0.049(4) 0.072(4) 0.052(3) O11 0.064(4) 0.087(5) 0.074(4) 0.034(3) -0.011(3) -0.001(3) O12 0.125(5) 0.067(4) 0.075(4) 0.022(3) -0.019(4) 0.047(4) O13 0.100(4) 0.055(3) 0.032(3) 0.011(2) 0.016(3) 0.031(3) O14 0.066(3) 0.062(3) 0.036(3) 0.009(2) 0.012(2) 0.015(3) O15 0.071(3) 0.034(3) 0.037(2) 0.005(2) 0.021(2) 0.011(2) O16 0.080(4) 0.043(3) 0.037(3) -0.001(2) 0.029(3) -0.001(3) O17 0.093(4) 0.047(3) 0.047(3) 0.002(2) 0.025(3) 0.023(3) O18 0.084(4) 0.069(4) 0.038(3) 0.014(2) 0.030(3) 0.029(3) O19 0.103(4) 0.037(3) 0.031(2) 0.012(2) 0.023(3) 0.024(3) O20 0.074(4) 0.061(3) 0.035(3) -0.013(2) 0.017(3) -0.020(3) O21 0.049(3) 0.053(3) 0.043(3) 0.004(2) -0.005(2) 0.009(3) O22 0.054(3) 0.051(3) 0.036(2) 0.014(2) -0.003(2) 0.017(3) O23 0.047(3) 0.051(3) 0.046(3) 0.007(2) 0.009(2) 0.015(2) O24 0.049(3) 0.045(3) 0.044(3) 0.013(2) 0.017(2) 0.016(2) O25 0.055(3) 0.042(3) 0.035(2) 0.015(2) -0.002(2) 0.016(2) O26 0.047(3) 0.044(3) 0.050(3) 0.014(2) 0.003(2) 0.018(2) O27 0.053(3) 0.039(3) 0.056(3) 0.019(2) 0.024(2) 0.023(2) O28 0.044(3) 0.040(3) 0.058(3) 0.011(2) 0.014(2) 0.019(2) O29 0.072(4) 0.044(3) 0.063(3) 0.009(3) 0.015(3) 0.027(3) O30 0.076(4) 0.048(3) 0.061(3) 0.017(3) 0.015(3) 0.029(3) O31 0.071(3) 0.046(3) 0.039(3) 0.019(2) -0.006(2) 0.020(3) O32 0.077(4) 0.042(3) 0.043(3) 0.016(2) -0.003(3) 0.020(3) O33 0.054(3) 0.044(3) 0.033(2) 0.002(2) 0.002(2) 0.019(2) O34 0.055(3) 0.043(3) 0.036(2) 0.009(2) 0.005(2) 0.012(2) O35 0.056(3) 0.058(3) 0.068(3) 0.024(3) 0.026(3) 0.022(3) O36 0.046(3) 0.058(3) 0.052(3) 0.015(2) 0.016(2) 0.019(3) O37 0.059(3) 0.056(3) 0.037(3) 0.019(2) -0.003(2) 0.000(3) O38 0.045(3) 0.050(3) 0.041(3) 0.018(2) 0.002(2) 0.006(2) O39 0.047(3) 0.057(3) 0.032(2) 0.015(2) 0.011(2) 0.024(2) O40 0.044(3) 0.039(3) 0.029(2) 0.0027(19) 0.0066(19) 0.010(2) C1 0.065(5) 0.046(5) 0.050(5) 0.012(4) 0.005(4) 0.016(4) C2 0.066(6) 0.074(6) 0.069(6) 0.027(5) -0.006(5) 0.029(5) C3 0.075(8) 0.211(13) 0.113(9) 0.064(9) -0.010(7) 0.038(8) C4 0.218(14) 0.099(9) 0.105(8) 0.039(7) -0.040(8) 0.054(9) C5 0.127(9) 0.138(10) 0.054(6) 0.020(6) 0.024(6) 0.030(7) C6 0.050(5) 0.060(5) 0.059(5) 0.023(4) 0.018(4) 0.032(4) C7 0.059(5) 0.082(6) 0.083(6) 0.031(5) 0.030(4) 0.053(5) C11 0.056(5) 0.051(5) 0.037(4) 0.008(4) 0.016(4) 0.013(4) C12 0.105(7) 0.034(5) 0.064(5) 0.000(4) 0.048(5) -0.006(4) C16 0.050(4) 0.044(4) 0.031(4) 0.010(3) 0.011(3) 0.020(4) C17 0.121(8) 0.061(6) 0.047(5) 0.006(4) 0.005(5) -0.009(6) C21 0.039(4) 0.049(5) 0.026(3) 0.009(3) 0.002(3) 0.014(4) C22 0.045(4) 0.054(5) 0.046(4) 0.016(4) 0.021(3) 0.018(4) C23 0.093(6) 0.090(7) 0.071(5) 0.034(5) 0.056(5) 0.040(5) C24 0.067(6) 0.114(7) 0.079(6) 0.022(5) 0.017(5) 0.057(5) C25 0.075(6) 0.067(6) 0.073(5) 0.005(4) 0.029(5) 0.028(5) C26 0.062(5) 0.058(5) 0.034(4) 0.008(4) 0.008(4) 0.034(5) C27 0.089(6) 0.068(6) 0.033(4) 0.004(4) -0.016(4) 0.036(5) C28 0.128(9) 0.187(12) 0.058(6) 0.060(7) 0.020(6) 0.071(9) C29 0.136(10) 0.192(12) 0.087(7) 0.029(7) -0.024(7) 0.115(9) C30 0.163(11) 0.130(10) 0.053(6) 0.002(6) -0.039(6) 0.054(8) C31 0.048(4) 0.046(5) 0.038(4) 0.016(3) 0.016(3) 0.026(4) C32 0.046(4) 0.044(4) 0.053(4) 0.005(3) 0.014(4) 0.020(4) C36 0.040(4) 0.048(4) 0.029(3) 0.012(3) 0.012(3) 0.024(4) C37 0.051(4) 0.051(5) 0.040(4) 0.017(3) 0.014(3) 0.022(4) C38 0.087(6) 0.059(5) 0.039(4) 0.003(4) -0.007(4) 0.018(4) C39 0.075(6) 0.073(6) 0.050(4) 0.026(4) 0.005(4) 0.032(5) C40 0.056(5) 0.074(6) 0.060(5) 0.016(4) -0.006(4) 0.030(4) C41 0.077(6) 0.047(5) 0.052(5) 0.023(4) 0.001(4) 0.022(4) C42 0.138(9) 0.058(6) 0.064(6) 0.017(5) -0.019(6) 0.042(6) C46 0.055(5) 0.044(5) 0.063(5) 0.004(4) -0.006(4) 0.020(4) C47 0.091(7) 0.051(5) 0.083(6) 0.012(4) 0.008(5) 0.039(5) C51 0.050(5) 0.044(5) 0.042(4) 0.010(4) 0.007(4) 0.012(4) C52 0.057(5) 0.064(6) 0.051(4) 0.026(4) -0.018(4) 0.001(4) C56 0.049(5) 0.065(6) 0.051(4) 0.031(4) 0.019(4) 0.035(4) C57 0.064(5) 0.078(6) 0.064(5) 0.029(5) 0.028(4) 0.027(5) C61 0.067(5) 0.044(4) 0.027(3) 0.009(3) 0.011(3) 0.005(4) C62 0.065(5) 0.062(5) 0.047(4) 0.012(4) 0.007(4) 0.029(4) C63 0.114(7) 0.105(7) 0.038(4) 0.030(5) 0.016(5) 0.054(6) C64 0.154(9) 0.049(5) 0.062(5) 0.005(4) 0.003(6) 0.041(6) C67 0.083(7) 0.113(8) 0.078(6) 0.055(6) 0.029(5) 0.019(6) C68 0.069(6) 0.115(9) 0.117(8) 0.043(7) 0.014(6) 0.031(6) C69 0.115(9) 0.189(12) 0.053(6) -0.025(7) -0.010(6) 0.039(8) C70 0.096(7) 0.086(7) 0.037(4) 0.020(4) 0.017(4) -0.007(5) C71 0.173(11) 0.085(7) 0.065(6) 0.018(5) 0.040(7) 0.041(7) C72 0.225(16) 0.243(16) 0.080(8) 0.049(9) 0.087(10) 0.032(12) C73 0.061(5) 0.057(5) 0.040(4) 0.019(4) 0.015(4) 0.012(4) C74 0.125(10) 0.131(11) 0.079(7) 0.008(7) 0.013(7) -0.056(8) C76 0.061(5) 0.047(4) 0.035(4) 0.001(3) 0.002(3) 0.021(4) C77 0.072(6) 0.044(5) 0.059(5) -0.008(4) 0.001(4) 0.001(4) C78 0.107(7) 0.059(6) 0.077(6) -0.010(5) -0.016(5) 0.010(5) C79 0.058(5) 0.050(5) 0.047(4) 0.005(4) -0.003(4) 0.015(4) C80 0.152(10) 0.057(7) 0.093(8) -0.005(6) 0.038(7) 0.032(7) C81 0.227(16) 0.069(8) 0.169(13) 0.045(8) 0.042(11) 0.053(9) C82 0.063(5) 0.101(7) 0.044(4) 0.037(4) 0.024(4) 0.044(5) C83 0.180(11) 0.158(10) 0.108(8) 0.114(8) 0.090(8) 0.099(9) O41 0.069(3) 0.080(4) 0.031(2) 0.011(2) 0.008(2) 0.045(3) C85 0.078(7) 0.096(8) 0.106(7) 0.022(6) 0.042(6) 0.035(6) C86 0.140(10) 0.101(8) 0.138(9) 0.041(7) 0.054(8) 0.068(8) C87 0.079(6) 0.089(7) 0.133(8) 0.054(6) 0.028(6) 0.056(6) _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 1.906(4) . ? Cu1 O3 1.913(4) . ? Cu1 O9 1.950(5) . ? Cu1 O11 1.972(5) . ? Cu1 Cu7 2.8193(11) . ? Cu1 Cu9 2.9047(10) . ? Cu1 Cu11 2.9718(11) . ? Cu2 O2 1.912(4) . ? Cu2 O4 1.928(4) . ? Cu2 O12 1.964(5) . ? Cu2 O10 1.964(5) . ? Cu2 Cu8 2.8139(10) . ? Cu2 Cu10 2.9535(11) . ? Cu2 Cu12 2.9619(10) . ? Cu3 O7 1.894(4) . ? Cu3 O1 1.927(4) . ? Cu3 O17 1.944(5) . ? Cu3 O13 1.969(4) . ? Cu3 Cu9 2.9439(11) . ? Cu4 O7 1.869(4) . ? Cu4 O18 1.928(5) . ? Cu4 O2 1.928(3) . ? Cu4 O14 1.957(4) . ? Cu4 Cu10 2.9519(11) . ? Cu5 O19 1.887(4) . ? Cu5 O8 1.916(4) . ? Cu5 O3 1.940(3) . ? Cu5 O15 1.959(4) . ? Cu5 Cu11 2.9206(10) . ? Cu6 O20 1.881(4) . ? Cu6 O8 1.907(4) . ? Cu6 O4 1.922(4) . ? Cu6 O16 1.945(4) . ? Cu6 Cu12 2.9200(11) . ? Cu7 O1 1.911(4) . ? Cu7 O3 1.917(4) . ? Cu7 O22 1.951(4) . ? Cu7 O24 1.980(4) . ? Cu7 O41 2.674(4) . ? Cu7 Cu13 2.8753(11) . ? Cu8 O2 1.909(3) . ? Cu8 O4 1.911(4) . ? Cu8 O25 1.951(4) . ? Cu8 O27 1.957(4) . ? Cu8 Cu14 2.8496(11) . ? Cu8 O41 2.879(4) . ? Cu9 O17 1.928(5) . ? Cu9 O29 1.948(5) . ? Cu9 O1 1.955(4) . ? Cu9 O5 1.967(4) . ? Cu10 O35 1.930(5) . ? Cu10 O18 1.933(4) . ? Cu10 O2 1.952(4) . ? Cu10 O6 1.972(4) . ? Cu11 O19 1.914(4) . ? Cu11 O31 1.955(4) . ? Cu11 O5 1.955(4) . ? Cu11 O3 1.969(4) . ? Cu12 O20 1.903(4) . ? Cu12 O37 1.958(4) . ? Cu12 O6 1.960(4) . ? Cu12 O4 1.960(4) . ? Cu13 O21 1.912(4) . ? Cu13 O33 1.924(4) . ? Cu13 O34 1.930(4) . ? Cu13 O23 1.939(4) . ? Cu13 Cu15 2.9791(11) . ? Cu14 O39 1.917(4) . ? Cu14 O40 1.918(4) . ? Cu14 O26 1.920(4) . ? Cu14 O28 1.922(4) . ? Cu14 Cu16 2.9784(11) . ? Cu15 O30 1.912(5) . ? Cu15 O32 1.930(4) . ? Cu15 O33 1.940(4) . ? Cu15 O34 1.952(4) . ? Cu15 O5 2.365(4) . ? Cu16 O36 1.929(4) . ? Cu16 O38 1.930(4) . ? Cu16 O39 1.943(4) . ? Cu16 O40 1.947(4) . ? Cu16 O6 2.349(4) . ? O5 H5 0.7947 . ? O6 H6 0.8185 . ? O7 H7 1.0945 . ? O8 H8 0.8461 . ? O9 C6 1.217(8) . ? O10 C6 1.246(8) . ? O11 C1 1.243(8) . ? O12 C1 1.219(8) . ? O13 C16 1.251(7) . ? O14 C16 1.266(7) . ? O15 C11 1.254(7) . ? O16 C11 1.245(8) . ? O17 C64 1.368(8) . ? O18 C70 1.400(8) . ? O19 C61 1.416(7) . ? O20 C67 1.489(9) . ? O21 C26 1.251(8) . ? O22 C26 1.254(8) . ? O23 C21 1.251(7) . ? O24 C21 1.238(7) . ? O25 C36 1.251(7) . ? O26 C36 1.261(7) . ? O27 C31 1.261(7) . ? O28 C31 1.245(7) . ? O29 C46 1.262(9) . ? O30 C46 1.253(9) . ? O31 C41 1.257(8) . ? O32 C41 1.245(8) . ? O33 C76 1.441(6) . ? O34 C73 1.412(7) . ? O35 C56 1.281(8) . ? O36 C56 1.246(7) . ? O37 C51 1.259(8) . ? O38 C51 1.251(7) . ? O39 C82 1.432(7) . ? O40 C79 1.442(7) . ? C1 C2 1.526(10) . ? C2 C4 1.464(11) . ? C2 C3 1.508(12) . ? C2 C5 1.527(11) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C6 C7 1.543(9) . ? C7 C10' 1.377(17) . ? C7 C8 1.432(15) . ? C7 C9' 1.525(19) . ? C7 C10 1.564(16) . ? C7 C9 1.566(17) . ? C7 C8' 1.58(2) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C8' H8'A 0.9800 . ? C8' H8'B 0.9800 . ? C8' H8'C 0.9800 . ? C9' H9'A 0.9800 . ? C9' H9'B 0.9800 . ? C9' H9'C 0.9800 . ? C10' H10D 0.9800 . ? C10' H10E 0.9800 . ? C10' H10F 0.9800 . ? C11 C12 1.534(9) . ? C12 C14' 1.362(18) . ? C12 C15' 1.459(17) . ? C12 C13 1.476(14) . ? C12 C15 1.484(15) . ? C12 C14 1.708(15) . ? C12 C13' 1.817(17) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C13' H13D 0.9800 . ? C13' H13E 0.9800 . ? C13' H13F 0.9800 . ? C14' H14D 0.9800 . ? C14' H14E 0.9800 . ? C14' H14F 0.9800 . ? C15' H15D 0.9800 . ? C15' H15E 0.9800 . ? C15' H15F 0.9800 . ? C16 C17 1.546(9) . ? C17 C20' 1.38(2) . ? C17 C19 1.444(19) . ? C17 C19' 1.49(2) . ? C17 C20 1.577(17) . ? C17 C18 1.691(19) . ? C17 C18' 1.75(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C18' H18D 0.9800 . ? C18' H18E 0.9800 . ? C18' H18F 0.9800 . ? C19' H19D 0.9800 . ? C19' H19E 0.9800 . ? C19' H19F 0.9800 . ? C20' H20D 0.9800 . ? C20' H20E 0.9800 . ? C20' H20F 0.9800 . ? C21 C22 1.538(8) . ? C22 C24 1.518(9) . ? C22 C25 1.519(9) . ? C22 C23 1.537(9) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 C27 1.543(9) . ? C27 C28 1.477(11) . ? C27 C30 1.516(11) . ? C27 C29 1.538(11) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.534(8) . ? C32 C35' 1.399(19) . ? C32 C34' 1.484(16) . ? C32 C33 1.508(18) . ? C32 C33' 1.537(16) . ? C32 C35 1.601(19) . ? C32 C34 1.603(17) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C33' C35' 2.02(2) . ? C33' H33D 0.9800 . ? C33' H33E 0.9800 . ? C33' H33F 0.9800 . ? C34' H34D 0.9800 . ? C34' H34E 0.9800 . ? C34' H34F 0.9800 . ? C35' H35D 0.9800 . ? C35' H35E 0.9800 . ? C35' H35F 0.9800 . ? C36 C37 1.522(8) . ? C37 C38 1.506(8) . ? C37 C39 1.535(9) . ? C37 C40 1.536(8) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 C42 1.552(10) . ? C42 C43' 1.39(3) . ? C42 C44 1.435(15) . ? C42 C45 1.445(16) . ? C42 C45' 1.475(19) . ? C42 C44' 1.63(2) . ? C42 C43 1.776(19) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C43' H43D 0.9800 . ? C43' H43E 0.9800 . ? C43' H43F 0.9800 . ? C44' H44D 0.9800 . ? C44' H44E 0.9800 . ? C44' H44F 0.9800 . ? C45' H45D 0.9800 . ? C45' H45E 0.9800 . ? C45' H45F 0.9800 . ? C46 C47 1.573(10) . ? C47 C50 1.40(2) . ? C47 C49' 1.47(2) . ? C47 C48' 1.56(2) . ? C47 C48 1.584(18) . ? C47 C50' 1.640(18) . ? C47 C49 1.667(19) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C48' H48D 0.9800 . ? C48' H48E 0.9800 . ? C48' H48F 0.9800 . ? C49' H49D 0.9800 . ? C49' H49E 0.9800 . ? C49' H49F 0.9800 . ? C50' H50D 0.9800 . ? C50' H50E 0.9800 . ? C50' H50F 0.9800 . ? C51 C52 1.557(9) . ? C52 C54 1.355(17) . ? C52 C55' 1.498(17) . ? C52 C53 1.505(18) . ? C52 C55 1.550(19) . ? C52 C53' 1.60(2) . ? C52 C54' 1.700(17) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C53' H53D 0.9800 . ? C53' H53E 0.9800 . ? C53' H53F 0.9800 . ? C54' H54D 0.9800 . ? C54' H54E 0.9800 . ? C54' H54F 0.9800 . ? C55' H55D 0.9800 . ? C55' H55E 0.9800 . ? C55' H55F 0.9800 . ? C56 C57 1.543(9) . ? C57 C59' 1.41(2) . ? C57 C58' 1.533(17) . ? C57 C58 1.537(18) . ? C57 C60' 1.544(19) . ? C57 C60 1.559(17) . ? C57 C59 1.62(2) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C58' H58D 0.9800 . ? C58' H58E 0.9800 . ? C58' H58F 0.9800 . ? C59' H59D 0.9800 . ? C59' H59E 0.9800 . ? C59' H59F 0.9800 . ? C60' H60D 0.9800 . ? C60' H60E 0.9800 . ? C60' H60F 0.9800 . ? C61 C62 1.475(8) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.542(9) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 H63A 0.9800 . ? C63 H63B 0.9800 . ? C63 H63C 0.9800 . ? C64 C65' 1.448(10) . ? C64 C65 1.451(9) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C64 H64C 0.9878 . ? C64 H64D 0.9516 . ? C65 C66 1.449(9) . ? C65 H64C 1.2461 . ? C65 H64D 1.2156 . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C65' C66' 1.451(10) . ? C65' H65C 0.9900 . ? C65' H65D 0.9900 . ? C66' H66D 0.9800 . ? C66' H66E 0.9800 . ? C66' H66F 0.9800 . ? C67 C68 1.406(11) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 C69 1.666(11) . ? C68 H68A 0.9900 . ? C68 H68B 0.9900 . ? C69 H69A 0.9800 . ? C69 H69B 0.9800 . ? C69 H69C 0.9800 . ? C70 C71 1.456(11) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.502(12) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.489(10) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75' 1.254(13) . ? C74 C75 1.255(13) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C74 H74C 0.9899 . ? C74 H74D 0.9899 . ? C75 H74D 1.2992 . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C75' H75D 0.9800 . ? C75' H75E 0.9800 . ? C75' H75F 0.9800 . ? C76 C77 1.485(9) . ? C76 H76A 0.9900 . ? C76 H76B 0.9900 . ? C77 C78 1.542(9) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C79 C80 1.551(11) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 C81 1.425(13) . ? C80 H80A 0.9900 . ? C80 H80B 0.9900 . ? C81 H81A 0.9800 . ? C81 H81B 0.9800 . ? C81 H81C 0.9800 . ? C82 C83 1.555(11) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84' 1.537(4) . ? C83 C84 1.545(5) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C83 H83C 0.9900 . ? C83 H83D 0.9901 . ? C84 H83D 0.6470 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C84' H83D 0.7024 . ? C84' H84D 0.9800 . ? C84' H84E 0.9800 . ? C84' H84F 0.9800 . ? O41 C85 1.4321 . ? O41 H41 0.8400 . ? C85 C86 1.348(10) . ? C85 H85A 0.9600 . ? C85 H85B 0.9602 . ? C86 C87 1.566(11) . ? C86 H86A 0.9601 . ? C86 H86B 0.9601 . ? C87 H87A 0.9599 . ? C87 H87B 0.9599 . ? C87 H10M 0.9599 . ? 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 O3 83.58(16) . . ? O1 Cu1 O9 89.81(18) . . ? O3 Cu1 O9 173.20(18) . . ? O1 Cu1 O11 166.7(2) . . ? O3 Cu1 O11 92.8(2) . . ? O9 Cu1 O11 93.3(2) . . ? O1 Cu1 Cu7 42.46(11) . . ? O3 Cu1 Cu7 42.66(11) . . ? O9 Cu1 Cu7 131.20(15) . . ? O11 Cu1 Cu7 135.45(17) . . ? O1 Cu1 Cu9 41.84(11) . . ? O3 Cu1 Cu9 96.47(11) . . ? O9 Cu1 Cu9 77.45(14) . . ? O11 Cu1 Cu9 126.56(18) . . ? Cu7 Cu1 Cu9 71.27(3) . . ? O1 Cu1 Cu11 92.53(12) . . ? O3 Cu1 Cu11 40.75(11) . . ? O9 Cu1 Cu11 138.53(16) . . ? O11 Cu1 Cu11 76.62(16) . . ? Cu7 Cu1 Cu11 68.16(3) . . ? Cu9 Cu1 Cu11 77.09(3) . . ? O2 Cu2 O4 83.54(15) . . ? O2 Cu2 O12 172.05(19) . . ? O4 Cu2 O12 90.15(19) . . ? O2 Cu2 O10 91.79(19) . . ? O4 Cu2 O10 169.8(2) . . ? O12 Cu2 O10 93.7(2) . . ? O2 Cu2 Cu8 42.54(10) . . ? O4 Cu2 Cu8 42.64(11) . . ? O12 Cu2 Cu8 132.17(17) . . ? O10 Cu2 Cu8 134.16(17) . . ? O2 Cu2 Cu10 40.64(12) . . ? O4 Cu2 Cu10 93.68(12) . . ? O12 Cu2 Cu10 135.59(19) . . ? O10 Cu2 Cu10 77.02(15) . . ? Cu8 Cu2 Cu10 68.98(3) . . ? O2 Cu2 Cu12 93.91(11) . . ? O4 Cu2 Cu12 40.78(11) . . ? O12 Cu2 Cu12 78.14(16) . . ? O10 Cu2 Cu12 131.13(17) . . ? Cu8 Cu2 Cu12 69.28(3) . . ? Cu10 Cu2 Cu12 76.43(3) . . ? O7 Cu3 O1 96.92(17) . . ? O7 Cu3 O17 176.28(19) . . ? O1 Cu3 O17 79.98(17) . . ? O7 Cu3 O13 91.19(19) . . ? O1 Cu3 O13 171.74(18) . . ? O17 Cu3 O13 91.97(19) . . ? O7 Cu3 Cu9 137.06(13) . . ? O1 Cu3 Cu9 41.03(11) . . ? O17 Cu3 Cu9 40.30(13) . . ? O13 Cu3 Cu9 130.72(14) . . ? O7 Cu4 O18 175.40(18) . . ? O7 Cu4 O2 96.87(17) . . ? O18 Cu4 O2 79.81(17) . . ? O7 Cu4 O14 91.14(19) . . ? O18 Cu4 O14 92.36(19) . . ? O2 Cu4 O14 171.36(18) . . ? O7 Cu4 Cu10 137.07(13) . . ? O18 Cu4 Cu10 40.21(13) . . ? O2 Cu4 Cu10 40.76(12) . . ? O14 Cu4 Cu10 130.81(14) . . ? O19 Cu5 O8 175.47(17) . . ? O19 Cu5 O3 81.57(16) . . ? O8 Cu5 O3 94.82(17) . . ? O19 Cu5 O15 93.62(17) . . ? O8 Cu5 O15 90.15(18) . . ? O3 Cu5 O15 174.00(17) . . ? O19 Cu5 Cu11 40.14(12) . . ? O8 Cu5 Cu11 136.61(13) . . ? O3 Cu5 Cu11 42.04(11) . . ? O15 Cu5 Cu11 132.62(13) . . ? O20 Cu6 O8 175.46(18) . . ? O20 Cu6 O4 80.92(17) . . ? O8 Cu6 O4 94.74(16) . . ? O20 Cu6 O16 94.11(19) . . ? O8 Cu6 O16 90.24(18) . . ? O4 Cu6 O16 175.01(18) . . ? O20 Cu6 Cu12 39.78(13) . . ? O8 Cu6 Cu12 136.08(13) . . ? O4 Cu6 Cu12 41.71(11) . . ? O16 Cu6 Cu12 133.31(14) . . ? O1 Cu7 O3 83.30(16) . . ? O1 Cu7 O22 91.74(17) . . ? O3 Cu7 O22 174.60(18) . . ? O1 Cu7 O24 172.62(17) . . ? O3 Cu7 O24 89.92(16) . . ? O22 Cu7 O24 95.14(18) . . ? O1 Cu7 O41 97.36(15) . . ? O3 Cu7 O41 95.30(14) . . ? O22 Cu7 O41 83.19(16) . . ? O24 Cu7 O41 86.14(15) . . ? O1 Cu7 Cu1 42.31(11) . . ? O3 Cu7 Cu1 42.54(11) . . ? O22 Cu7 Cu1 132.14(13) . . ? O24 Cu7 Cu1 131.61(12) . . ? O41 Cu7 Cu1 89.59(9) . . ? O1 Cu7 Cu13 103.10(12) . . ? O3 Cu7 Cu13 108.17(12) . . ? O22 Cu7 Cu13 74.98(14) . . ? O24 Cu7 Cu13 76.20(13) . . ? O41 Cu7 Cu13 150.31(10) . . ? Cu1 Cu7 Cu13 119.98(3) . . ? O2 Cu8 O4 84.06(15) . . ? O2 Cu8 O25 90.93(17) . . ? O4 Cu8 O25 174.98(17) . . ? O2 Cu8 O27 173.76(17) . . ? O4 Cu8 O27 90.72(16) . . ? O25 Cu8 O27 94.28(17) . . ? O2 Cu8 Cu2 42.61(11) . . ? O4 Cu8 Cu2 43.11(11) . . ? O25 Cu8 Cu2 131.98(12) . . ? O27 Cu8 Cu2 131.47(12) . . ? O2 Cu8 Cu14 107.68(13) . . ? O4 Cu8 Cu14 104.38(11) . . ? O25 Cu8 Cu14 77.22(13) . . ? O27 Cu8 Cu14 76.90(13) . . ? Cu2 Cu8 Cu14 121.12(3) . . ? O2 Cu8 O41 95.55(14) . . ? O4 Cu8 O41 95.43(14) . . ? O25 Cu8 O41 84.93(15) . . ? O27 Cu8 O41 81.51(15) . . ? Cu2 Cu8 O41 88.10(9) . . ? Cu14 Cu8 O41 150.68(9) . . ? O17 Cu9 O29 95.90(19) . . ? O17 Cu9 O1 79.69(17) . . ? O29 Cu9 O1 166.18(19) . . ? O17 Cu9 O5 168.82(18) . . ? O29 Cu9 O5 93.48(18) . . ? O1 Cu9 O5 89.78(16) . . ? O17 Cu9 Cu1 109.28(14) . . ? O29 Cu9 Cu1 132.10(14) . . ? O1 Cu9 Cu1 40.56(11) . . ? O5 Cu9 Cu1 59.67(12) . . ? O17 Cu9 Cu3 40.71(14) . . ? O29 Cu9 Cu3 131.53(15) . . ? O1 Cu9 Cu3 40.31(11) . . ? O5 Cu9 Cu3 128.18(12) . . ? Cu1 Cu9 Cu3 69.98(3) . . ? O35 Cu10 O18 95.8(2) . . ? O35 Cu10 O2 164.41(18) . . ? O18 Cu10 O2 79.10(18) . . ? O35 Cu10 O6 93.43(18) . . ? O18 Cu10 O6 169.83(19) . . ? O2 Cu10 O6 90.89(16) . . ? O35 Cu10 Cu4 130.61(15) . . ? O18 Cu10 Cu4 40.08(14) . . ? O2 Cu10 Cu4 40.17(10) . . ? O6 Cu10 Cu4 129.76(12) . . ? O35 Cu10 Cu2 133.09(14) . . ? O18 Cu10 Cu2 110.40(15) . . ? O2 Cu10 Cu2 39.64(11) . . ? O6 Cu10 Cu2 59.77(12) . . ? Cu4 Cu10 Cu2 71.30(3) . . ? O19 Cu11 O31 94.34(18) . . ? O19 Cu11 O5 170.63(18) . . ? O31 Cu11 O5 94.48(18) . . ? O19 Cu11 O3 80.14(16) . . ? O31 Cu11 O3 163.55(17) . . ? O5 Cu11 O3 90.51(16) . . ? O19 Cu11 Cu5 39.47(13) . . ? O31 Cu11 Cu5 129.57(13) . . ? O5 Cu11 Cu5 131.19(12) . . ? O3 Cu11 Cu5 41.27(10) . . ? O19 Cu11 Cu1 112.91(13) . . ? O31 Cu11 Cu1 134.07(14) . . ? O5 Cu11 Cu1 58.23(12) . . ? O3 Cu11 Cu1 39.35(11) . . ? Cu5 Cu11 Cu1 74.44(3) . . ? O20 Cu12 O37 95.25(19) . . ? O20 Cu12 O6 170.12(18) . . ? O37 Cu12 O6 93.55(18) . . ? O20 Cu12 O4 79.40(17) . . ? O37 Cu12 O4 164.28(18) . . ? O6 Cu12 O4 90.94(15) . . ? O20 Cu12 Cu6 39.22(13) . . ? O37 Cu12 Cu6 130.53(14) . . ? O6 Cu12 Cu6 130.91(12) . . ? O4 Cu12 Cu6 40.74(10) . . ? O20 Cu12 Cu2 110.74(14) . . ? O37 Cu12 Cu2 132.77(15) . . ? O6 Cu12 Cu2 59.65(12) . . ? O4 Cu12 Cu2 39.99(10) . . ? Cu6 Cu12 Cu2 73.08(3) . . ? O21 Cu13 O33 94.28(18) . . ? O21 Cu13 O34 174.12(18) . . ? O33 Cu13 O34 79.91(17) . . ? O21 Cu13 O23 91.71(19) . . ? O33 Cu13 O23 174.01(17) . . ? O34 Cu13 O23 94.09(18) . . ? O21 Cu13 Cu7 85.59(15) . . ? O33 Cu13 Cu7 96.81(13) . . ? O34 Cu13 Cu7 95.99(13) . . ? O23 Cu13 Cu7 83.87(14) . . ? O21 Cu13 Cu15 134.02(14) . . ? O33 Cu13 Cu15 39.76(12) . . ? O34 Cu13 Cu15 40.16(12) . . ? O23 Cu13 Cu15 134.24(13) . . ? Cu7 Cu13 Cu15 99.01(3) . . ? O39 Cu14 O40 79.75(16) . . ? O39 Cu14 O26 94.47(17) . . ? O40 Cu14 O26 174.03(17) . . ? O39 Cu14 O28 173.39(17) . . ? O40 Cu14 O28 93.86(17) . . ? O26 Cu14 O28 91.96(18) . . ? O39 Cu14 Cu8 94.80(13) . . ? O40 Cu14 Cu8 97.77(12) . . ? O26 Cu14 Cu8 84.10(13) . . ? O28 Cu14 Cu8 84.33(13) . . ? O39 Cu14 Cu16 39.81(11) . . ? O40 Cu14 Cu16 39.95(11) . . ? O26 Cu14 Cu16 134.22(13) . . ? O28 Cu14 Cu16 133.81(13) . . ? Cu8 Cu14 Cu16 98.93(3) . . ? O30 Cu15 O32 90.12(19) . . ? O30 Cu15 O33 95.15(18) . . ? O32 Cu15 O33 173.16(19) . . ? O30 Cu15 O34 171.59(19) . . ? O32 Cu15 O34 95.31(18) . . ? O33 Cu15 O34 78.98(16) . . ? O30 Cu15 O5 97.13(19) . . ? O32 Cu15 O5 94.72(17) . . ? O33 Cu15 O5 88.96(16) . . ? O34 Cu15 O5 88.84(16) . . ? O30 Cu15 Cu13 134.14(14) . . ? O32 Cu15 Cu13 134.74(14) . . ? O33 Cu15 Cu13 39.38(11) . . ? O34 Cu15 Cu13 39.61(12) . . ? O5 Cu15 Cu13 89.22(10) . . ? O36 Cu16 O38 88.91(18) . . ? O36 Cu16 O39 96.58(17) . . ? O38 Cu16 O39 172.98(18) . . ? O36 Cu16 O40 172.55(18) . . ? O38 Cu16 O40 95.67(17) . . ? O39 Cu16 O40 78.43(16) . . ? O36 Cu16 O6 96.29(17) . . ? O38 Cu16 O6 94.93(16) . . ? O39 Cu16 O6 88.83(15) . . ? O40 Cu16 O6 89.19(15) . . ? O36 Cu16 Cu14 135.42(13) . . ? O38 Cu16 Cu14 134.72(13) . . ? O39 Cu16 Cu14 39.19(11) . . ? O40 Cu16 Cu14 39.25(11) . . ? O6 Cu16 Cu14 89.44(10) . . ? Cu1 O1 Cu7 95.23(16) . . ? Cu1 O1 Cu3 122.2(2) . . ? Cu7 O1 Cu3 122.6(2) . . ? Cu1 O1 Cu9 97.60(17) . . ? Cu7 O1 Cu9 119.3(2) . . ? Cu3 O1 Cu9 98.66(16) . . ? Cu8 O2 Cu2 94.85(16) . . ? Cu8 O2 Cu4 119.64(19) . . ? Cu2 O2 Cu4 127.4(2) . . ? Cu8 O2 Cu10 115.63(19) . . ? Cu2 O2 Cu10 99.71(17) . . ? Cu4 O2 Cu10 99.07(16) . . ? Cu1 O3 Cu7 94.80(15) . . ? Cu1 O3 Cu5 135.4(2) . . ? Cu7 O3 Cu5 115.84(19) . . ? Cu1 O3 Cu11 99.90(17) . . ? Cu7 O3 Cu11 113.34(19) . . ? Cu5 O3 Cu11 96.68(16) . . ? Cu8 O4 Cu6 118.50(19) . . ? Cu8 O4 Cu2 94.25(15) . . ? Cu6 O4 Cu2 130.9(2) . . ? Cu8 O4 Cu12 116.13(19) . . ? Cu6 O4 Cu12 97.55(15) . . ? Cu2 O4 Cu12 99.24(17) . . ? Cu11 O5 Cu9 138.1(2) . . ? Cu11 O5 Cu15 91.24(16) . . ? Cu9 O5 Cu15 89.92(15) . . ? Cu11 O5 H5 112.7 . . ? Cu9 O5 H5 106.9 . . ? Cu15 O5 H5 107.3 . . ? Cu12 O6 Cu10 137.1(2) . . ? Cu12 O6 Cu16 90.30(15) . . ? Cu10 O6 Cu16 91.00(15) . . ? Cu12 O6 H6 119.3 . . ? Cu10 O6 H6 100.7 . . ? Cu16 O6 H6 108.5 . . ? Cu4 O7 Cu3 120.2(2) . . ? Cu4 O7 H7 95.4 . . ? Cu3 O7 H7 95.3 . . ? Cu6 O8 Cu5 116.1(2) . . ? Cu6 O8 H8 101.7 . . ? Cu5 O8 H8 106.0 . . ? C6 O9 Cu1 132.0(5) . . ? C6 O10 Cu2 128.8(5) . . ? C1 O11 Cu1 129.5(5) . . ? C1 O12 Cu2 134.3(5) . . ? C16 O13 Cu3 131.5(4) . . ? C16 O14 Cu4 131.6(4) . . ? C11 O15 Cu5 131.5(4) . . ? C11 O16 Cu6 131.2(4) . . ? C64 O17 Cu9 126.7(5) . . ? C64 O17 Cu3 128.8(5) . . ? Cu9 O17 Cu3 98.99(19) . . ? C70 O18 Cu4 126.9(4) . . ? C70 O18 Cu10 127.9(5) . . ? Cu4 O18 Cu10 99.7(2) . . ? C61 O19 Cu5 128.5(4) . . ? C61 O19 Cu11 130.2(4) . . ? Cu5 O19 Cu11 100.39(19) . . ? C67 O20 Cu6 128.8(4) . . ? C67 O20 Cu12 130.1(4) . . ? Cu6 O20 Cu12 100.99(19) . . ? C26 O21 Cu13 121.3(4) . . ? C26 O22 Cu7 133.0(4) . . ? C21 O23 Cu13 122.8(4) . . ? C21 O24 Cu7 131.0(4) . . ? C36 O25 Cu8 130.1(4) . . ? C36 O26 Cu14 122.8(4) . . ? C31 O27 Cu8 130.9(4) . . ? C31 O28 Cu14 123.5(4) . . ? C46 O29 Cu9 131.1(5) . . ? C46 O30 Cu15 126.4(5) . . ? C41 O31 Cu11 131.3(4) . . ? C41 O32 Cu15 127.1(5) . . ? C76 O33 Cu13 121.0(4) . . ? C76 O33 Cu15 128.1(4) . . ? Cu13 O33 Cu15 100.86(17) . . ? C73 O34 Cu13 121.6(4) . . ? C73 O34 Cu15 124.0(4) . . ? Cu13 O34 Cu15 100.23(18) . . ? C56 O35 Cu10 130.8(4) . . ? C56 O36 Cu16 125.3(5) . . ? C51 O37 Cu12 131.1(4) . . ? C51 O38 Cu16 126.5(4) . . ? C82 O39 Cu14 120.9(4) . . ? C82 O39 Cu16 126.5(4) . . ? Cu14 O39 Cu16 101.00(17) . . ? C79 O40 Cu14 120.4(4) . . ? C79 O40 Cu16 123.1(4) . . ? Cu14 O40 Cu16 100.80(17) . . ? O12 C1 O11 122.3(7) . . ? O12 C1 C2 118.6(7) . . ? O11 C1 C2 119.1(7) . . ? C4 C2 C3 111.9(8) . . ? C4 C2 C1 111.8(7) . . ? C3 C2 C1 109.8(7) . . ? C4 C2 C5 110.1(9) . . ? C3 C2 C5 107.0(8) . . ? C1 C2 C5 106.1(6) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? O9 C6 O10 125.0(7) . . ? O9 C6 C7 118.2(7) . . ? O10 C6 C7 116.8(7) . . ? C10' C7 C8 141.2(11) . . ? C10' C7 C9' 111.2(12) . . ? C8 C7 C9' 57.0(9) . . ? C10' C7 C6 110.7(10) . . ? C8 C7 C6 107.9(7) . . ? C9' C7 C6 109.6(9) . . ? C10' C7 C10 53.4(9) . . ? C8 C7 C10 109.4(10) . . ? C9' C7 C10 140.5(10) . . ? C6 C7 C10 109.9(8) . . ? C10' C7 C9 55.3(9) . . ? C8 C7 C9 113.8(10) . . ? C9' C7 C9 59.8(9) . . ? C6 C7 C9 109.6(8) . . ? C10 C7 C9 106.3(9) . . ? C10' C7 C8' 113.7(12) . . ? C8 C7 C8' 48.1(9) . . ? C9' C7 C8' 102.5(12) . . ? C6 C7 C8' 108.7(9) . . ? C10 C7 C8' 64.0(10) . . ? C9 C7 C8' 141.4(11) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? C7 C8' H8'A 109.5 . . ? C7 C8' H8'B 109.5 . . ? H8'A C8' H8'B 109.5 . . ? C7 C8' H8'C 109.5 . . ? H8'A C8' H8'C 109.5 . . ? H8'B C8' H8'C 109.5 . . ? C7 C9' H9'A 109.5 . . ? C7 C9' H9'B 109.5 . . ? H9'A C9' H9'B 109.5 . . ? C7 C9' H9'C 109.5 . . ? H9'A C9' H9'C 109.5 . . ? H9'B C9' H9'C 109.5 . . ? C7 C10' H10D 109.5 . . ? C7 C10' H10E 109.5 . . ? H10D C10' H10E 109.5 . . ? C7 C10' H10F 109.5 . . ? H10D C10' H10F 109.5 . . ? H10E C10' H10F 109.5 . . ? O16 C11 O15 126.9(6) . . ? O16 C11 C12 116.9(6) . . ? O15 C11 C12 116.2(6) . . ? C14' C12 C15' 119.9(12) . . ? C14' C12 C13 50.8(9) . . ? C15' C12 C13 129.4(10) . . ? C14' C12 C15 133.4(11) . . ? C15' C12 C15 27.3(8) . . ? C13 C12 C15 114.9(9) . . ? C14' C12 C11 113.8(10) . . ? C15' C12 C11 114.0(9) . . ? C13 C12 C11 113.4(8) . . ? C15 C12 C11 112.1(8) . . ? C14' C12 C14 53.4(10) . . ? C15' C12 C14 82.0(9) . . ? C13 C12 C14 103.6(8) . . ? C15 C12 C14 108.6(9) . . ? C11 C12 C14 103.0(7) . . ? C14' C12 C13' 102.5(11) . . ? C15' C12 C13' 103.3(10) . . ? C13 C12 C13' 51.9(8) . . ? C15 C12 C13' 76.9(9) . . ? C11 C12 C13' 99.6(8) . . ? C14 C12 C13' 152.2(8) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C13' H13D 109.5 . . ? C12 C13' H13E 109.5 . . ? H13D C13' H13E 109.5 . . ? C12 C13' H13F 109.5 . . ? H13D C13' H13F 109.5 . . ? H13E C13' H13F 109.5 . . ? C12 C14' H14D 109.5 . . ? C12 C14' H14E 109.5 . . ? H14D C14' H14E 109.5 . . ? C12 C14' H14F 109.5 . . ? H14D C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? C12 C15' H15D 109.5 . . ? C12 C15' H15E 109.5 . . ? H15D C15' H15E 109.5 . . ? C12 C15' H15F 109.5 . . ? H15D C15' H15F 109.5 . . ? H15E C15' H15F 109.5 . . ? O13 C16 O14 126.0(6) . . ? O13 C16 C17 117.8(6) . . ? O14 C16 C17 116.1(6) . . ? C20' C17 C19 133.4(14) . . ? C20' C17 C19' 116.7(15) . . ? C19 C17 C19' 40.5(10) . . ? C20' C17 C16 111.6(12) . . ? C19 C17 C16 114.9(10) . . ? C19' C17 C16 116.1(10) . . ? C20' C17 C20 38.3(10) . . ? C19 C17 C20 117.5(12) . . ? C19' C17 C20 132.7(11) . . ? C16 C17 C20 111.2(9) . . ? C20' C17 C18 66.0(12) . . ? C19 C17 C18 106.5(12) . . ? C19' C17 C18 66.5(11) . . ? C16 C17 C18 100.5(8) . . ? C20 C17 C18 103.9(10) . . ? C20' C17 C18' 109.5(14) . . ? C19 C17 C18' 58.9(11) . . ? C19' C17 C18' 98.8(13) . . ? C16 C17 C18' 102.0(10) . . ? C20 C17 C18' 72.3(10) . . ? C18 C17 C18' 156.9(11) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C18' H18D 109.5 . . ? C17 C18' H18E 109.5 . . ? H18D C18' H18E 109.5 . . ? C17 C18' H18F 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? C17 C19' H19D 109.5 . . ? C17 C19' H19E 109.5 . . ? H19D C19' H19E 109.5 . . ? C17 C19' H19F 109.5 . . ? H19D C19' H19F 109.5 . . ? H19E C19' H19F 109.5 . . ? C17 C20' H20D 109.5 . . ? C17 C20' H20E 109.5 . . ? H20D C20' H20E 109.5 . . ? C17 C20' H20F 109.5 . . ? H20D C20' H20F 109.5 . . ? H20E C20' H20F 109.5 . . ? O24 C21 O23 125.1(6) . . ? O24 C21 C22 119.1(6) . . ? O23 C21 C22 115.9(6) . . ? C24 C22 C25 112.7(6) . . ? C24 C22 C23 108.5(6) . . ? C25 C22 C23 109.3(6) . . ? C24 C22 C21 106.1(5) . . ? C25 C22 C21 111.0(5) . . ? C23 C22 C21 109.2(6) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? O21 C26 O22 125.1(6) . . ? O21 C26 C27 117.0(7) . . ? O22 C26 C27 117.8(7) . . ? C28 C27 C30 113.5(7) . . ? C28 C27 C29 109.9(8) . . ? C30 C27 C29 105.5(8) . . ? C28 C27 C26 110.8(7) . . ? C30 C27 C26 109.7(7) . . ? C29 C27 C26 107.2(6) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? O28 C31 O27 124.4(6) . . ? O28 C31 C32 117.4(6) . . ? O27 C31 C32 118.2(6) . . ? C35' C32 C34' 127.8(11) . . ? C35' C32 C33 114.0(11) . . ? C34' C32 C33 84.5(10) . . ? C35' C32 C31 109.0(9) . . ? C34' C32 C31 108.0(8) . . ? C33 C32 C31 111.2(8) . . ? C35' C32 C33' 86.9(10) . . ? C34' C32 C33' 111.3(10) . . ? C33 C32 C33' 29.7(8) . . ? C31 C32 C33' 112.2(7) . . ? C35' C32 C35 21.4(11) . . ? C34' C32 C35 111.1(10) . . ? C33 C32 C35 130.7(11) . . ? C31 C32 C35 107.5(9) . . ? C33' C32 C35 106.7(10) . . ? C35' C32 C34 108.2(11) . . ? C34' C32 C34 24.3(9) . . ? C33 C32 C34 106.9(10) . . ? C31 C32 C34 107.3(7) . . ? C33' C32 C34 129.9(10) . . ? C35 C32 C34 88.9(10) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C33' C35' 43.7(7) . . ? C32 C33' H33D 109.5 . . ? C35' C33' H33D 89.5 . . ? C32 C33' H33E 109.5 . . ? C35' C33' H33E 152.5 . . ? H33D C33' H33E 109.5 . . ? C32 C33' H33F 109.5 . . ? C35' C33' H33F 81.1 . . ? H33D C33' H33F 109.5 . . ? H33E C33' H33F 109.5 . . ? C32 C34' H34D 109.5 . . ? C32 C34' H34E 109.5 . . ? H34D C34' H34E 109.5 . . ? C32 C34' H34F 109.5 . . ? H34D C34' H34F 109.5 . . ? H34E C34' H34F 109.5 . . ? C32 C35' C33' 49.4(8) . . ? C32 C35' H35D 109.5 . . ? C33' C35' H35D 75.3 . . ? C32 C35' H35E 109.5 . . ? C33' C35' H35E 89.1 . . ? H35D C35' H35E 109.5 . . ? C32 C35' H35F 109.5 . . ? C33' C35' H35F 156.8 . . ? H35D C35' H35F 109.5 . . ? H35E C35' H35F 109.5 . . ? O25 C36 O26 125.1(6) . . ? O25 C36 C37 117.6(6) . . ? O26 C36 C37 117.3(6) . . ? C38 C37 C36 111.5(5) . . ? C38 C37 C39 109.9(5) . . ? C36 C37 C39 110.2(5) . . ? C38 C37 C40 109.7(6) . . ? C36 C37 C40 105.3(5) . . ? C39 C37 C40 110.1(6) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? O32 C41 O31 127.1(6) . . ? O32 C41 C42 116.9(7) . . ? O31 C41 C42 116.0(6) . . ? C43' C42 C44 76.1(12) . . ? C43' C42 C45 106.3(15) . . ? C44 C42 C45 127.6(11) . . ? C43' C42 C45' 129.9(16) . . ? C44 C42 C45' 112.7(12) . . ? C45 C42 C45' 28.0(10) . . ? C43' C42 C41 110.0(13) . . ? C44 C42 C41 114.7(9) . . ? C45 C42 C41 113.1(9) . . ? C45' C42 C41 109.6(10) . . ? C43' C42 C44' 105.4(14) . . ? C44 C42 C44' 29.3(8) . . ? C45 C42 C44' 116.0(11) . . ? C45' C42 C44' 92.1(12) . . ? C41 C42 C44' 105.7(10) . . ? C43' C42 C43 26.2(12) . . ? C44 C42 C43 102.3(10) . . ? C45 C42 C43 88.5(10) . . ? C45' C42 C43 116.1(12) . . ? C41 C42 C43 101.0(8) . . ? C44' C42 C43 131.3(11) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 H44A 109.5 . . ? C42 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C43' H43D 109.5 . . ? C42 C43' H43E 109.5 . . ? H43D C43' H43E 109.5 . . ? C42 C43' H43F 109.5 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? C42 C44' H44D 109.5 . . ? C42 C44' H44E 109.5 . . ? H44D C44' H44E 109.5 . . ? C42 C44' H44F 109.5 . . ? H44D C44' H44F 109.5 . . ? H44E C44' H44F 109.5 . . ? C42 C45' H45D 109.5 . . ? C42 C45' H45E 109.5 . . ? H45D C45' H45E 109.5 . . ? C42 C45' H45F 109.5 . . ? H45D C45' H45F 109.5 . . ? H45E C45' H45F 109.5 . . ? O30 C46 O29 126.5(7) . . ? O30 C46 C47 115.7(7) . . ? O29 C46 C47 117.6(8) . . ? C50 C47 C49' 123.6(13) . . ? C50 C47 C48' 90.1(12) . . ? C49' C47 C48' 112.2(12) . . ? C50 C47 C46 113.2(10) . . ? C49' C47 C46 108.3(10) . . ? C48' C47 C46 107.3(9) . . ? C50 C47 C48 110.0(12) . . ? C49' C47 C48 87.2(11) . . ? C48' C47 C48 25.8(9) . . ? C46 C47 C48 111.5(9) . . ? C50 C47 C50' 20.4(11) . . ? C49' C47 C50' 112.5(11) . . ? C48' C47 C50' 110.5(11) . . ? C46 C47 C50' 105.7(8) . . ? C48 C47 C50' 129.3(11) . . ? C50 C47 C49 111.9(12) . . ? C49' C47 C49 19.5(11) . . ? C48' C47 C49 130.7(12) . . ? C46 C47 C49 103.5(8) . . ? C48 C47 C49 106.4(11) . . ? C50' C47 C49 96.7(10) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C47 C48' H48D 109.5 . . ? C47 C48' H48E 109.5 . . ? H48D C48' H48E 109.5 . . ? C47 C48' H48F 109.5 . . ? H48D C48' H48F 109.5 . . ? H48E C48' H48F 109.5 . . ? C47 C49' H49D 109.5 . . ? C47 C49' H49E 109.5 . . ? H49D C49' H49E 109.5 . . ? C47 C49' H49F 109.5 . . ? H49D C49' H49F 109.5 . . ? H49E C49' H49F 109.5 . . ? C47 C50' H50D 109.5 . . ? C47 C50' H50E 109.5 . . ? H50D C50' H50E 109.5 . . ? C47 C50' H50F 109.5 . . ? H50D C50' H50F 109.5 . . ? H50E C50' H50F 109.5 . . ? O38 C51 O37 126.6(6) . . ? O38 C51 C52 115.9(6) . . ? O37 C51 C52 117.4(6) . . ? C54 C52 C55' 124.7(11) . . ? C54 C52 C53 84.2(11) . . ? C55' C52 C53 107.8(10) . . ? C54 C52 C55 108.1(11) . . ? C55' C52 C55 22.8(8) . . ? C53 C52 C55 125.1(11) . . ? C54 C52 C51 112.8(9) . . ? C55' C52 C51 112.0(8) . . ? C53 C52 C51 111.2(9) . . ? C55 C52 C51 111.9(9) . . ? C54 C52 C53' 110.1(12) . . ? C55' C52 C53' 88.8(11) . . ? C53 C52 C53' 26.3(10) . . ? C55 C52 C53' 110.4(11) . . ? C51 C52 C53' 103.6(9) . . ? C54 C52 C54' 22.1(10) . . ? C55' C52 C54' 115.7(9) . . ? C53 C52 C54' 106.4(10) . . ? C55 C52 C54' 94.7(9) . . ? C51 C52 C54' 103.6(7) . . ? C53' C52 C54' 132.2(11) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C52 C53' H53D 109.5 . . ? C52 C53' H53E 109.5 . . ? H53D C53' H53E 109.5 . . ? C52 C53' H53F 109.5 . . ? H53D C53' H53F 109.5 . . ? H53E C53' H53F 109.5 . . ? C52 C54' H54D 109.5 . . ? C52 C54' H54E 109.5 . . ? H54D C54' H54E 109.5 . . ? C52 C54' H54F 109.5 . . ? H54D C54' H54F 109.5 . . ? H54E C54' H54F 109.5 . . ? C52 C55' H55D 109.5 . . ? C52 C55' H55E 109.5 . . ? H55D C55' H55E 109.5 . . ? C52 C55' H55F 109.5 . . ? H55D C55' H55F 109.5 . . ? H55E C55' H55F 109.5 . . ? O36 C56 O35 127.9(6) . . ? O36 C56 C57 115.4(7) . . ? O35 C56 C57 116.6(6) . . ? C59' C57 C58' 87.6(11) . . ? C59' C57 C58 110.7(12) . . ? C58' C57 C58 28.0(8) . . ? C59' C57 C56 113.3(11) . . ? C58' C57 C56 108.2(8) . . ? C58 C57 C56 110.5(9) . . ? C59' C57 C60' 123.8(14) . . ? C58' C57 C60' 110.0(10) . . ? C58 C57 C60' 83.8(10) . . ? C56 C57 C60' 110.6(9) . . ? C59' C57 C60 112.3(13) . . ? C58' C57 C60 131.9(11) . . ? C58 C57 C60 106.5(10) . . ? C56 C57 C60 103.1(8) . . ? C60' C57 C60 22.7(9) . . ? C59' C57 C59 19.6(12) . . ? C58' C57 C59 106.6(11) . . ? C58 C57 C59 127.5(11) . . ? C56 C57 C59 109.9(8) . . ? C60' C57 C59 111.3(11) . . ? C60 C57 C59 95.5(10) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C57 C58' H58D 109.5 . . ? C57 C58' H58E 109.5 . . ? H58D C58' H58E 109.5 . . ? C57 C58' H58F 109.5 . . ? H58D C58' H58F 109.5 . . ? H58E C58' H58F 109.5 . . ? C57 C59' H59D 109.5 . . ? C57 C59' H59E 109.5 . . ? H59D C59' H59E 109.5 . . ? C57 C59' H59F 109.5 . . ? H59D C59' H59F 109.5 . . ? H59E C59' H59F 109.5 . . ? C57 C60' H60D 109.5 . . ? C57 C60' H60E 109.5 . . ? H60D C60' H60E 109.5 . . ? C57 C60' H60F 109.5 . . ? H60D C60' H60F 109.5 . . ? H60E C60' H60F 109.5 . . ? O19 C61 C62 114.2(6) . . ? O19 C61 H61A 108.7 . . ? C62 C61 H61A 108.7 . . ? O19 C61 H61B 108.7 . . ? C62 C61 H61B 108.7 . . ? H61A C61 H61B 107.6 . . ? C61 C62 C63 110.9(6) . . ? C61 C62 H62A 109.5 . . ? C63 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? C63 C62 H62B 109.5 . . ? H62A C62 H62B 108.0 . . ? C62 C63 H63A 109.5 . . ? C62 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C62 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? O17 C64 C65' 132.2(16) . . ? O17 C64 C65 118.5(9) . . ? C65' C64 C65 107.1(16) . . ? O17 C64 H64A 107.7 . . ? C65' C64 H64A 40.8 . . ? C65 C64 H64A 107.7 . . ? O17 C64 H64B 107.7 . . ? C65' C64 H64B 68.6 . . ? C65 C64 H64B 107.7 . . ? H64A C64 H64B 107.1 . . ? O17 C64 H64C 93.1 . . ? C65' C64 H64C 124.5 . . ? C65 C64 H64C 57.8 . . ? H64A C64 H64C 159.0 . . ? H64B C64 H64C 67.9 . . ? O17 C64 H64D 92.4 . . ? C65' C64 H64D 101.8 . . ? C65 C64 H64D 56.3 . . ? H64A C64 H64D 70.2 . . ? H64B C64 H64D 159.3 . . ? H64C C64 H64D 107.0 . . ? C66 C65 C64 117.3(12) . . ? C66 C65 H64C 118.9 . . ? C64 C65 H64C 42.1 . . ? C66 C65 H64D 122.8 . . ? C64 C65 H64D 40.6 . . ? H64C C65 H64D 78.6 . . ? C66 C65 H65A 108.0 . . ? C64 C65 H65A 108.0 . . ? H64C C65 H65A 132.2 . . ? H64D C65 H65A 68.3 . . ? C66 C65 H65B 108.0 . . ? C64 C65 H65B 108.0 . . ? H64C C65 H65B 67.9 . . ? H64D C65 H65B 128.2 . . ? H65A C65 H65B 107.2 . . ? C65 C66 H66A 109.5 . . ? C65 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C65 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C64 C65' C66' 102(2) . . ? C64 C65' H65C 111.3 . . ? C66' C65' H65C 111.3 . . ? C64 C65' H65D 111.3 . . ? C66' C65' H65D 111.3 . . ? H65C C65' H65D 109.2 . . ? C65' C66' H66D 109.5 . . ? C65' C66' H66E 109.5 . . ? H66D C66' H66E 109.5 . . ? C65' C66' H66F 109.5 . . ? H66D C66' H66F 109.5 . . ? H66E C66' H66F 109.5 . . ? C68 C67 O20 105.0(8) . . ? C68 C67 H67A 110.7 . . ? O20 C67 H67A 110.7 . . ? C68 C67 H67B 110.7 . . ? O20 C67 H67B 110.7 . . ? H67A C67 H67B 108.8 . . ? C67 C68 C69 104.1(8) . . ? C67 C68 H68A 110.9 . . ? C69 C68 H68A 110.9 . . ? C67 C68 H68B 110.9 . . ? C69 C68 H68B 110.9 . . ? H68A C68 H68B 109.0 . . ? C68 C69 H69A 109.5 . . ? C68 C69 H69B 109.5 . . ? H69A C69 H69B 109.5 . . ? C68 C69 H69C 109.5 . . ? H69A C69 H69C 109.5 . . ? H69B C69 H69C 109.5 . . ? O18 C70 C71 117.4(8) . . ? O18 C70 H70A 108.0 . . ? C71 C70 H70A 108.0 . . ? O18 C70 H70B 108.0 . . ? C71 C70 H70B 108.0 . . ? H70A C70 H70B 107.2 . . ? C70 C71 C72 115.8(10) . . ? C70 C71 H71A 108.3 . . ? C72 C71 H71A 108.3 . . ? C70 C71 H71B 108.3 . . ? C72 C71 H71B 108.3 . . ? H71A C71 H71B 107.4 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O34 C73 C74 115.3(6) . . ? O34 C73 H73A 108.5 . . ? C74 C73 H73A 108.5 . . ? O34 C73 H73B 108.5 . . ? C74 C73 H73B 108.5 . . ? H73A C73 H73B 107.5 . . ? C75' C74 C75 50.9(13) . . ? C75' C74 C73 137.4(15) . . ? C75 C74 C73 119.2(15) . . ? C75' C74 H74A 57.0 . . ? C75 C74 H74A 107.5 . . ? C73 C74 H74A 107.5 . . ? C75' C74 H74B 114.9 . . ? C75 C74 H74B 107.5 . . ? C73 C74 H74B 107.5 . . ? H74A C74 H74B 107.0 . . ? C75' C74 H74C 95.9 . . ? C75 C74 H74C 138.5 . . ? C73 C74 H74C 102.1 . . ? H74A C74 H74C 51.4 . . ? H74B C74 H74C 59.9 . . ? C75' C74 H74D 107.0 . . ? C75 C74 H74D 69.6 . . ? C73 C74 H74D 104.8 . . ? H74A C74 H74D 143.5 . . ? H74B C74 H74D 46.0 . . ? H74C C74 H74D 105.6 . . ? C74 C75 H74D 45.6 . . ? C74 C75 H75A 109.5 . . ? H74D C75 H75A 100.2 . . ? C74 C75 H75B 109.5 . . ? H74D C75 H75B 147.4 . . ? H75A C75 H75B 109.5 . . ? C74 C75 H75C 109.5 . . ? H74D C75 H75C 71.4 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C74 C75' H75D 109.5 . . ? C74 C75' H75E 109.5 . . ? H75D C75' H75E 109.5 . . ? C74 C75' H75F 109.5 . . ? H75D C75' H75F 109.5 . . ? H75E C75' H75F 109.5 . . ? O33 C76 C77 113.1(5) . . ? O33 C76 H76A 109.0 . . ? C77 C76 H76A 109.0 . . ? O33 C76 H76B 109.0 . . ? C77 C76 H76B 109.0 . . ? H76A C76 H76B 107.8 . . ? C76 C77 C78 110.1(6) . . ? C76 C77 H77A 109.6 . . ? C78 C77 H77A 109.6 . . ? C76 C77 H77B 109.6 . . ? C78 C77 H77B 109.6 . . ? H77A C77 H77B 108.2 . . ? C77 C78 H78A 109.5 . . ? C77 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C77 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? O40 C79 C80 112.4(6) . . ? O40 C79 H79A 109.1 . . ? C80 C79 H79A 109.1 . . ? O40 C79 H79B 109.1 . . ? C80 C79 H79B 109.1 . . ? H79A C79 H79B 107.8 . . ? C81 C80 C79 115.7(9) . . ? C81 C80 H80A 108.4 . . ? C79 C80 H80A 108.4 . . ? C81 C80 H80B 108.4 . . ? C79 C80 H80B 108.4 . . ? H80A C80 H80B 107.4 . . ? C80 C81 H81A 109.5 . . ? C80 C81 H81B 109.5 . . ? H81A C81 H81B 109.5 . . ? C80 C81 H81C 109.5 . . ? H81A C81 H81C 109.5 . . ? H81B C81 H81C 109.5 . . ? O39 C82 C83 110.6(5) . . ? O39 C82 H82A 109.5 . . ? C83 C82 H82A 109.5 . . ? O39 C82 H82B 109.5 . . ? C83 C82 H82B 109.5 . . ? H82A C82 H82B 108.1 . . ? C84' C83 C84 27.4(10) . . ? C84' C83 C82 120.9(7) . . ? C84 C83 C82 94.2(12) . . ? C84' C83 H83A 103.6 . . ? C84 C83 H83A 112.9 . . ? C82 C83 H83A 112.9 . . ? C84' C83 H83B 94.5 . . ? C84 C83 H83B 112.9 . . ? C82 C83 H83B 112.9 . . ? H83A C83 H83B 110.3 . . ? C84' C83 H83C 104.6 . . ? C84 C83 H83C 122.5 . . ? C82 C83 H83C 107.1 . . ? H83A C83 H83C 106.7 . . ? H83B C83 H83C 10.1 . . ? C84' C83 H83D 20.6 . . ? C84 C83 H83D 15.4 . . ? C82 C83 H83D 101.5 . . ? H83A C83 H83D 120.8 . . ? H83B C83 H83D 97.5 . . ? H83C C83 H83D 107.1 . . ? C83 C84 H83D 24.0 . . ? C83 C84 H84A 109.5 . . ? H83D C84 H84A 94.9 . . ? C83 C84 H84B 109.5 . . ? H83D C84 H84B 133.4 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H83D C84 H84C 98.1 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? C83 C84' H83D 29.7 . . ? C83 C84' H84D 109.5 . . ? H83D C84' H84D 117.4 . . ? C83 C84' H84E 109.5 . . ? H83D C84' H84E 125.5 . . ? H84D C84' H84E 109.5 . . ? C83 C84' H84F 109.5 . . ? H83D C84' H84F 80.0 . . ? H84D C84' H84F 109.5 . . ? H84E C84' H84F 109.5 . . ? C85 O41 Cu7 119.81(9) . . ? C85 O41 Cu8 101.13(8) . . ? Cu7 O41 Cu8 138.42(16) . . ? C85 O41 H41 109.5 . . ? Cu7 O41 H41 96.0 . . ? Cu8 O41 H41 75.4 . . ? C86 C85 O41 119.7(5) . . ? C86 C85 H85A 105.4 . . ? O41 C85 H85A 107.6 . . ? C86 C85 H85B 107.6 . . ? O41 C85 H85B 108.4 . . ? H85A C85 H85B 107.6 . . ? C85 C86 C87 115.8(8) . . ? C85 C86 H86A 106.7 . . ? C87 C86 H86A 107.5 . . ? C85 C86 H86B 108.5 . . ? C87 C86 H86B 109.9 . . ? H86A C86 H86B 108.2 . . ? C86 C87 H87A 111.6 . . ? C86 C87 H87B 109.6 . . ? H87A C87 H87B 109.5 . . ? C86 C87 H10M 107.1 . . ? H87A C87 H10M 109.5 . . ? H87B C87 H10M 109.5 . . ? _diffrn_measured_fraction_theta_max 0.976 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.976 _refine_diff_density_max 0.838 _refine_diff_density_min -0.561 _refine_diff_density_rms 0.102 # Attachment 'complex_4_Cu16butanol.cif' data_liu1 _database_code_depnum_ccdc_archive 'CCDC 751643' _audit_update_record ; 2008-03-25 # Formatted by publCIF ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C96 H194 Cu16 O41' _chemical_formula_sum 'C96 H194 Cu16 O41' _chemical_formula_weight 3021.29 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' O O 0.0106 0.0060 '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 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 15.2832(10) _cell_length_b 18.7974(13) _cell_length_c 25.7722(17) _cell_angle_alpha 98.4020(10) _cell_angle_beta 93.5150(10) _cell_angle_gamma 108.185(1) _cell_volume 6913.5(8) _cell_formula_units_Z 2 _cell_measurement_temperature 173(2) _cell_measurement_reflns_used 132 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 28.0 _exptl_crystal_description needle _exptl_crystal_colour green _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.09 _exptl_crystal_size_min 0.08 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.451 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3208 _exptl_absorpt_coefficient_mu 2.474 _exptl_absorpt_correction_type integration _exptl_absorpt_correction_T_min 0.5240 _exptl_absorpt_correction_T_max 0.8266 _exptl_absorpt_process_details 'based on measured indexed crystal faces, Bruker SHELXTL v6.12 (Bruker 1998)' _diffrn_ambient_temperature 173(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 'SMART CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 1 _diffrn_reflns_number 47344 _diffrn_reflns_av_R_equivalents 0.0442 _diffrn_reflns_av_sigmaI/netI 0.1027 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -33 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 1.51 _diffrn_reflns_theta_max 27.50 _reflns_number_total 31050 _reflns_number_gt 16699 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART v5.624 (Bruker 1998)' _computing_cell_refinement 'Bruker SMART v5.624 & SAINT 6.36a (Bruker 1998)' _computing_data_reduction 'Bruker SHELXTL v6.14 (Bruker 2000)' _computing_structure_solution 'Bruker SHELXTL v6.14' _computing_structure_refinement 'Bruker SHELXTL v6.14' _computing_molecular_graphics 'Bruker SHELXTL v6.14' _computing_publication_material 'Bruker SHELXTL v6.14' _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. In addition to the Cu16 cluster there are two butanol solvent molecules. The latter molecules were disordered and could not be modeled properly, thus program SQUEEZE, a part of the PLATON package of crystallographic software, was used to calculate the solvent disorder area and remove its contribution to the overall intensity data. The methyl groups of ten pivalate ligands are disordered and each was refined in two parts. A methyl group of a butanol ligand (C64) and the whole carbon chain of another (C77) are disordered and each was also refined in two parts. All hydroxyl protons were obtained from a Difference Fourier map and were constrained to ride on their respective parent atoms. ; _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^)+(0.0830P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 31050 _refine_ls_number_parameters 1344 _refine_ls_number_restraints 15 _refine_ls_R_factor_all 0.1149 _refine_ls_R_factor_gt 0.0592 _refine_ls_wR_factor_ref 0.1619 _refine_ls_wR_factor_gt 0.1452 _refine_ls_goodness_of_fit_ref 0.905 _refine_ls_restrained_S_all 0.906 _refine_ls_shift/su_max 0.007 _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 0.77250(5) 0.72872(4) 0.19526(3) 0.04247(19) Uani 1 1 d . . . Cu2 Cu 0.77119(6) 0.60195(4) 0.24967(3) 0.0448(2) Uani 1 1 d . . . Cu3 Cu 0.93330(5) 0.86256(4) 0.29563(3) 0.03530(17) Uani 1 1 d . . . Cu4 Cu 0.91649(5) 0.72876(4) 0.36074(3) 0.03130(16) Uani 1 1 d . . . Cu5 Cu 0.54721(5) 0.69432(4) 0.18250(4) 0.0515(2) Uani 1 1 d . . . Cu6 Cu 0.53815(5) 0.55468(4) 0.24459(3) 0.0439(2) Uani 1 1 d . . . Cu7 Cu 0.72332(5) 0.85117(4) 0.24743(3) 0.04096(19) Uani 1 1 d . . . Cu8 Cu 0.70239(4) 0.61988(4) 0.34809(3) 0.03237(16) Uani 1 1 d . . . Cu9 Cu 0.91093(5) 0.87047(4) 0.18457(3) 0.03838(18) Uani 1 1 d . . . Cu10 Cu 0.88215(4) 0.56598(4) 0.33190(3) 0.03009(16) Uani 1 1 d . . . Cu11 Cu 0.67398(5) 0.77966(4) 0.11727(3) 0.04192(19) Uani 1 1 d . . . Cu12 Cu 0.65036(5) 0.45666(4) 0.26499(3) 0.03447(17) Uani 1 1 d . . . Cu13 Cu 0.74005(5) 0.97211(4) 0.18898(3) 0.04059(19) Uani 1 1 d . N . Cu14 Cu 0.69188(4) 0.50802(4) 0.41446(3) 0.03107(16) Uani 1 1 d . . . Cu15 Cu 0.81890(5) 0.92130(4) 0.09278(3) 0.03984(19) Uani 1 1 d . N . Cu16 Cu 0.76607(4) 0.40393(3) 0.34518(3) 0.02931(15) Uani 1 1 d . . . O1 O 0.8356(3) 0.8266(2) 0.23802(15) 0.0413(10) Uani 1 1 d . . . O2 O 0.8198(2) 0.64087(19) 0.32190(14) 0.0310(8) Uani 1 1 d . . . O3 O 0.6704(3) 0.7669(2) 0.19056(15) 0.0413(10) Uani 1 1 d . . . O4 O 0.6580(3) 0.5633(2) 0.27845(15) 0.0430(10) Uani 1 1 d . . . O5 O 0.8106(3) 0.8113(2) 0.12785(14) 0.0391(10) Uani 1 1 d . . . H5 H 0.8309 0.7911 0.1098 0.059 Uiso 1 1 d R . . O6 O 0.7849(2) 0.48717(19) 0.28308(14) 0.0314(8) Uani 1 1 d . . . H6 H 0.8057 0.4584 0.2582 0.047 Uiso 1 1 d R . . O7 O 0.8601(3) 0.8026(2) 0.34192(15) 0.0388(9) Uani 1 1 d . . . H7 H 0.8809 0.8357 0.3740 0.058 Uiso 1 1 d R . . O8 O 0.5575(3) 0.6577(2) 0.24487(18) 0.0589(13) Uani 1 1 d . . . H8 H 0.6286 0.6731 0.2587 0.088 Uiso 1 1 d R . . O9 O 0.8906(5) 0.7123(4) 0.1883(4) 0.154(4) Uani 1 1 d . . . O10 O 0.9024(5) 0.6312(5) 0.2289(3) 0.138(3) Uani 1 1 d . . . O11 O 0.7017(4) 0.6386(3) 0.14369(19) 0.0710(16) Uani 1 1 d . . . O12 O 0.7167(4) 0.5451(2) 0.17931(18) 0.0805(18) Uani 1 1 d . . . O13 O 1.0409(3) 0.9010(2) 0.34963(17) 0.0572(13) Uani 1 1 d . . . O14 O 1.0222(3) 0.8110(2) 0.39975(16) 0.0467(11) Uani 1 1 d . . . O15 O 0.4217(3) 0.6217(3) 0.1596(2) 0.0659(14) Uani 1 1 d . . . O16 O 0.4169(3) 0.5249(3) 0.2018(2) 0.0684(15) Uani 1 1 d . . . O17 O 0.9969(3) 0.9203(2) 0.24661(15) 0.0464(11) Uani 1 1 d . . . O18 O 0.9636(2) 0.6521(2) 0.37909(15) 0.0357(9) Uani 1 1 d . . . O19 O 0.5450(3) 0.7372(3) 0.1168(2) 0.0678(14) Uani 1 1 d . . . O20 O 0.5245(3) 0.4472(3) 0.24595(19) 0.0569(12) Uani 1 1 d . . . O21 O 0.7931(3) 1.0339(2) 0.25590(16) 0.0480(11) Uani 1 1 d . . . O22 O 0.7930(3) 0.9411(2) 0.30084(16) 0.0527(12) Uani 1 1 d . . . O23 O 0.6158(3) 0.9610(2) 0.20474(17) 0.0519(12) Uani 1 1 d . . . O24 O 0.6056(3) 0.8705(3) 0.25334(18) 0.0552(12) Uani 1 1 d . . . O25 O 0.7596(3) 0.6846(2) 0.41555(15) 0.0401(10) Uani 1 1 d . . . O26 O 0.7479(3) 0.5973(2) 0.46757(15) 0.0374(9) Uani 1 1 d . . . O27 O 0.5789(3) 0.5984(2) 0.36922(17) 0.0461(11) Uani 1 1 d . . . O28 O 0.5697(3) 0.5130(2) 0.42206(16) 0.0410(10) Uani 1 1 d . . . O29 O 1.0025(3) 0.8877(2) 0.13399(16) 0.0446(10) Uani 1 1 d . . . O30 O 0.9413(3) 0.9363(2) 0.07156(16) 0.0463(11) Uani 1 1 d . . . O31 O 0.6737(3) 0.7625(2) 0.04091(16) 0.0484(11) Uani 1 1 d . . . O32 O 0.7673(3) 0.8711(2) 0.02185(16) 0.0540(12) Uani 1 1 d . . . O33 O 0.8583(3) 0.9761(2) 0.16457(15) 0.0390(10) Uani 1 1 d . . . O34 O 0.7002(3) 0.9158(2) 0.11854(16) 0.0437(10) Uani 1 1 d . . . O35 O 0.9685(2) 0.5094(2) 0.32623(15) 0.0355(9) Uani 1 1 d . . . O36 O 0.8857(2) 0.3919(2) 0.33733(15) 0.0347(9) Uani 1 1 d . . . O37 O 0.6428(3) 0.3545(2) 0.23286(16) 0.0436(10) Uani 1 1 d . . . O38 O 0.7115(3) 0.3111(2) 0.29491(17) 0.0420(10) Uani 1 1 d . . . O39 O 0.8074(2) 0.49174(19) 0.40200(14) 0.0299(8) Uani 1 1 d . . . O40 O 0.6499(2) 0.4194(2) 0.36009(15) 0.0352(9) Uani 1 1 d . . . C1 C 0.6904(4) 0.5702(3) 0.1419(3) 0.0456(16) Uani 1 1 d . A . C2 C 0.6422(5) 0.5162(4) 0.0906(3) 0.062(2) Uani 1 1 d . . . C3 C 0.6526(15) 0.4345(12) 0.0921(8) 0.086(7) Uiso 0.50 1 d P A 1 H3A H 0.7182 0.4385 0.0928 0.129 Uiso 0.50 1 calc PR A 1 H3B H 0.6175 0.3987 0.0606 0.129 Uiso 0.50 1 calc PR A 1 H3C H 0.6286 0.4161 0.1238 0.129 Uiso 0.50 1 calc PR A 1 C4 C 0.6833(13) 0.5463(11) 0.0434(7) 0.076(5) Uiso 0.50 1 d P A 1 H4A H 0.6776 0.5967 0.0429 0.114 Uiso 0.50 1 calc PR A 1 H4B H 0.6502 0.5116 0.0111 0.114 Uiso 0.50 1 calc PR A 1 H4C H 0.7490 0.5503 0.0457 0.114 Uiso 0.50 1 calc PR A 1 C5 C 0.5382(9) 0.5115(8) 0.0870(6) 0.050(3) Uiso 0.50 1 d P A 1 H5A H 0.5335 0.5619 0.0852 0.075 Uiso 0.50 1 calc PR A 1 H5B H 0.5115 0.4939 0.1183 0.075 Uiso 0.50 1 calc PR A 1 H5C H 0.5043 0.4757 0.0552 0.075 Uiso 0.50 1 calc PR A 1 C3' C 0.6169(14) 0.4344(11) 0.0974(7) 0.070(5) Uiso 0.50 1 d P A 2 H3'A H 0.5534 0.4171 0.1067 0.104 Uiso 0.50 1 calc PR A 2 H3'B H 0.6596 0.4297 0.1257 0.104 Uiso 0.50 1 calc PR A 2 H3'C H 0.6213 0.4032 0.0644 0.104 Uiso 0.50 1 calc PR A 2 C4' C 0.7128(14) 0.5282(12) 0.0512(9) 0.093(7) Uiso 0.50 1 d P A 2 H4'A H 0.7231 0.5782 0.0410 0.140 Uiso 0.50 1 calc PR A 2 H4'B H 0.6897 0.4885 0.0198 0.140 Uiso 0.50 1 calc PR A 2 H4'C H 0.7714 0.5258 0.0672 0.140 Uiso 0.50 1 calc PR A 2 C5' C 0.5594(17) 0.5364(14) 0.0688(10) 0.132(10) Uiso 0.50 1 d P A 2 H5'A H 0.5768 0.5917 0.0711 0.197 Uiso 0.50 1 calc PR A 2 H5'B H 0.5076 0.5190 0.0895 0.197 Uiso 0.50 1 calc PR A 2 H5'C H 0.5408 0.5116 0.0318 0.197 Uiso 0.50 1 calc PR A 2 C6 C 0.9334(6) 0.6753(5) 0.2025(4) 0.079(3) Uani 1 1 d . . . C7 C 1.0261(7) 0.6855(6) 0.1830(4) 0.095(3) Uani 1 1 d . . . C8 C 1.0986(7) 0.7580(6) 0.2063(5) 0.139(5) Uani 1 1 d . . . H8A H 1.1059 0.7626 0.2448 0.209 Uiso 1 1 calc R . . H8B H 1.0806 0.8005 0.1968 0.209 Uiso 1 1 calc R . . H8C H 1.1575 0.7591 0.1927 0.209 Uiso 1 1 calc R . . C9 C 1.0647(9) 0.6202(9) 0.1970(5) 0.193(8) Uani 1 1 d . . . H9A H 1.0727 0.6238 0.2355 0.289 Uiso 1 1 calc R . . H9B H 1.1245 0.6263 0.1833 0.289 Uiso 1 1 calc R . . H9C H 1.0205 0.5704 0.1811 0.289 Uiso 1 1 calc R . . C10 C 1.0143(8) 0.6737(9) 0.1214(5) 0.165(6) Uani 1 1 d . . . H10A H 0.9888 0.7114 0.1099 0.247 Uiso 1 1 calc R . . H10B H 0.9719 0.6224 0.1072 0.247 Uiso 1 1 calc R . . H10C H 1.0747 0.6799 0.1084 0.247 Uiso 1 1 calc R . . C11 C 0.3779(5) 0.5594(4) 0.1735(3) 0.058(2) Uani 1 1 d . B . C12 C 0.2761(6) 0.5215(5) 0.1539(3) 0.071(2) Uani 1 1 d . . . C13 C 0.2452(9) 0.5671(7) 0.1162(5) 0.040(3) Uiso 0.50 1 d P B 1 H13A H 0.2569 0.5501 0.0803 0.060 Uiso 0.50 1 calc PR B 1 H13B H 0.2802 0.6213 0.1273 0.060 Uiso 0.50 1 calc PR B 1 H13C H 0.1789 0.5592 0.1169 0.060 Uiso 0.50 1 calc PR B 1 C14 C 0.2690(12) 0.4414(10) 0.1159(7) 0.083(5) Uiso 0.50 1 d P B 1 H14A H 0.3142 0.4515 0.0903 0.124 Uiso 0.50 1 calc PR B 1 H14B H 0.2064 0.4185 0.0971 0.124 Uiso 0.50 1 calc PR B 1 H14C H 0.2820 0.4065 0.1376 0.124 Uiso 0.50 1 calc PR B 1 C15 C 0.2245(11) 0.5055(10) 0.1974(6) 0.072(4) Uiso 0.50 1 d P B 1 H15A H 0.2048 0.4507 0.1977 0.108 Uiso 0.50 1 calc PR B 1 H15B H 0.1698 0.5219 0.1940 0.108 Uiso 0.50 1 calc PR B 1 H15C H 0.2634 0.5329 0.2304 0.108 Uiso 0.50 1 calc PR B 1 C13' C 0.2540(17) 0.5290(14) 0.1034(10) 0.132(9) Uiso 0.50 1 d P B 2 H13D H 0.2776 0.4962 0.0788 0.198 Uiso 0.50 1 calc PR B 2 H13E H 0.2820 0.5820 0.0992 0.198 Uiso 0.50 1 calc PR B 2 H13F H 0.1865 0.5140 0.0957 0.198 Uiso 0.50 1 calc PR B 2 C14' C 0.2368(15) 0.4484(12) 0.1643(9) 0.117(7) Uiso 0.50 1 d P B 2 H14D H 0.2523 0.4120 0.1383 0.176 Uiso 0.50 1 calc PR B 2 H14E H 0.1693 0.4359 0.1621 0.176 Uiso 0.50 1 calc PR B 2 H14F H 0.2609 0.4457 0.1998 0.176 Uiso 0.50 1 calc PR B 2 C15' C 0.239(2) 0.5755(17) 0.2037(11) 0.178(12) Uiso 0.50 1 d P B 2 H15D H 0.2751 0.6294 0.2061 0.267 Uiso 0.50 1 calc PR B 2 H15E H 0.2494 0.5594 0.2374 0.267 Uiso 0.50 1 calc PR B 2 H15F H 0.1734 0.5679 0.1953 0.267 Uiso 0.50 1 calc PR B 2 C16 C 1.0618(4) 0.8744(3) 0.3891(2) 0.0454(16) Uani 1 1 d . C . C17 C 1.1458(6) 0.9258(4) 0.4268(3) 0.069(2) Uani 1 1 d . . . C18 C 1.1582(11) 0.8887(9) 0.4756(6) 0.051(4) Uiso 0.50 1 d P C 1 H18A H 1.1880 0.8501 0.4662 0.077 Uiso 0.50 1 calc PR C 1 H18B H 1.0974 0.8647 0.4869 0.077 Uiso 0.50 1 calc PR C 1 H18C H 1.1970 0.9278 0.5045 0.077 Uiso 0.50 1 calc PR C 1 C19 C 1.1471(11) 1.0020(8) 0.4400(6) 0.065(4) Uiso 0.50 1 d P C 1 H19A H 1.1920 1.0342 0.4205 0.097 Uiso 0.50 1 calc PR C 1 H19B H 1.1650 1.0197 0.4780 0.097 Uiso 0.50 1 calc PR C 1 H19C H 1.0853 1.0047 0.4305 0.097 Uiso 0.50 1 calc PR C 1 C20 C 1.2367(10) 0.9294(8) 0.3910(6) 0.057(4) Uiso 0.50 1 d P C 1 H20A H 1.2346 0.8776 0.3767 0.086 Uiso 0.50 1 calc PR C 1 H20B H 1.2950 0.9557 0.4139 0.086 Uiso 0.50 1 calc PR C 1 H20C H 1.2328 0.9570 0.3620 0.086 Uiso 0.50 1 calc PR C 1 C18' C 1.1846(12) 0.8849(9) 0.4626(7) 0.057(5) Uiso 0.50 1 d P C 2 H18D H 1.2150 0.8531 0.4422 0.086 Uiso 0.50 1 calc PR C 2 H18E H 1.1343 0.8527 0.4790 0.086 Uiso 0.50 1 calc PR C 2 H18F H 1.2299 0.9219 0.4901 0.086 Uiso 0.50 1 calc PR C 2 C19' C 1.0921(13) 0.9807(11) 0.4677(8) 0.096(6) Uiso 0.50 1 d P C 2 H19D H 1.0382 0.9467 0.4804 0.144 Uiso 0.50 1 calc PR C 2 H19E H 1.0718 1.0140 0.4472 0.144 Uiso 0.50 1 calc PR C 2 H19F H 1.1365 1.0118 0.4978 0.144 Uiso 0.50 1 calc PR C 2 C20' C 1.2096(17) 0.9769(14) 0.4061(10) 0.137(9) Uiso 0.50 1 d P C 2 H20D H 1.2431 0.9509 0.3831 0.206 Uiso 0.50 1 calc PR C 2 H20E H 1.2534 1.0133 0.4345 0.206 Uiso 0.50 1 calc PR C 2 H20F H 1.1792 1.0041 0.3854 0.206 Uiso 0.50 1 calc PR C 2 C21 C 0.5725(5) 0.9145(4) 0.2319(3) 0.0545(18) Uani 1 1 d . D . C22 C 0.4764(6) 0.9134(5) 0.2428(4) 0.082(3) Uani 1 1 d . . . C23 C 0.4284(12) 0.9305(10) 0.1919(7) 0.052(4) Uiso 0.50 1 d P D 1 H23A H 0.4533 0.9849 0.1905 0.079 Uiso 0.50 1 calc PR D 1 H23B H 0.3614 0.9161 0.1935 0.079 Uiso 0.50 1 calc PR D 1 H23C H 0.4409 0.9011 0.1603 0.079 Uiso 0.50 1 calc PR D 1 C24 C 0.4988(14) 0.9871(11) 0.2950(8) 0.090(6) Uiso 0.50 1 d P D 1 H24A H 0.5364 1.0343 0.2846 0.134 Uiso 0.50 1 calc PR D 1 H24B H 0.5327 0.9765 0.3248 0.134 Uiso 0.50 1 calc PR D 1 H24C H 0.4403 0.9924 0.3053 0.134 Uiso 0.50 1 calc PR D 1 C25 C 0.4191(13) 0.8465(11) 0.2588(8) 0.092(6) Uiso 0.50 1 d P D 1 H25A H 0.4045 0.8593 0.2948 0.138 Uiso 0.50 1 calc PR D 1 H25B H 0.4518 0.8091 0.2579 0.138 Uiso 0.50 1 calc PR D 1 H25C H 0.3615 0.8251 0.2347 0.138 Uiso 0.50 1 calc PR D 1 C23' C 0.4350(14) 0.9516(11) 0.2068(8) 0.069(6) Uiso 0.50 1 d P D 2 H23D H 0.4691 1.0063 0.2138 0.103 Uiso 0.50 1 calc PR D 2 H23E H 0.3700 0.9432 0.2125 0.103 Uiso 0.50 1 calc PR D 2 H23F H 0.4385 0.9307 0.1701 0.103 Uiso 0.50 1 calc PR D 2 C24' C 0.4728(14) 0.9447(11) 0.2951(8) 0.086(6) Uiso 0.50 1 d P D 2 H24D H 0.5069 0.9994 0.3014 0.129 Uiso 0.50 1 calc PR D 2 H24E H 0.5011 0.9200 0.3192 0.129 Uiso 0.50 1 calc PR D 2 H24F H 0.4081 0.9365 0.3014 0.129 Uiso 0.50 1 calc PR D 2 C25' C 0.4132(9) 0.8164(8) 0.2324(6) 0.050(3) Uiso 0.50 1 d P D 2 H25D H 0.4162 0.7933 0.1962 0.075 Uiso 0.50 1 calc PR D 2 H25E H 0.3485 0.8096 0.2379 0.075 Uiso 0.50 1 calc PR D 2 H25F H 0.4397 0.7918 0.2573 0.075 Uiso 0.50 1 calc PR D 2 C26 C 0.8113(4) 1.0099(4) 0.2970(2) 0.0462(16) Uani 1 1 d . E . C27 C 0.8581(5) 1.0689(4) 0.3460(3) 0.0579(19) Uani 1 1 d . . . C28 C 0.8007(15) 1.1039(13) 0.3639(9) 0.092(7) Uiso 0.50 1 d P E 1 H28A H 0.7463 1.0668 0.3739 0.138 Uiso 0.50 1 calc PR E 1 H28B H 0.7811 1.1282 0.3363 0.138 Uiso 0.50 1 calc PR E 1 H28C H 0.8321 1.1426 0.3948 0.138 Uiso 0.50 1 calc PR E 1 C29 C 0.8910(12) 1.0346(9) 0.3900(7) 0.055(5) Uiso 0.50 1 d P E 1 H29A H 0.8376 0.9983 0.4015 0.082 Uiso 0.50 1 calc PR E 1 H29B H 0.9230 1.0751 0.4198 0.082 Uiso 0.50 1 calc PR E 1 H29C H 0.9337 1.0083 0.3772 0.082 Uiso 0.50 1 calc PR E 1 C30 C 0.9493(10) 1.1304(9) 0.3289(6) 0.057(4) Uiso 0.50 1 d P E 1 H30A H 0.9887 1.1034 0.3123 0.086 Uiso 0.50 1 calc PR E 1 H30B H 0.9845 1.1662 0.3604 0.086 Uiso 0.50 1 calc PR E 1 H30C H 0.9293 1.1583 0.3039 0.086 Uiso 0.50 1 calc PR E 1 C28' C 0.7715(11) 1.0857(9) 0.3735(7) 0.053(4) Uiso 0.50 1 d P E 2 H28D H 0.7267 1.0376 0.3785 0.079 Uiso 0.50 1 calc PR E 2 H28E H 0.7412 1.1105 0.3507 0.079 Uiso 0.50 1 calc PR E 2 H28F H 0.7945 1.1190 0.4078 0.079 Uiso 0.50 1 calc PR E 2 C29' C 0.9211(12) 1.0394(9) 0.3806(7) 0.057(5) Uiso 0.50 1 d P E 2 H29D H 0.8825 0.9991 0.3975 0.085 Uiso 0.50 1 calc PR E 2 H29E H 0.9599 1.0814 0.4078 0.085 Uiso 0.50 1 calc PR E 2 H29F H 0.9608 1.0192 0.3585 0.085 Uiso 0.50 1 calc PR E 2 C30' C 0.9126(11) 1.1430(8) 0.3333(6) 0.055(4) Uiso 0.50 1 d P E 2 H30D H 0.8754 1.1771 0.3357 0.082 Uiso 0.50 1 calc PR E 2 H30E H 0.9298 1.1356 0.2974 0.082 Uiso 0.50 1 calc PR E 2 H30F H 0.9689 1.1655 0.3584 0.082 Uiso 0.50 1 calc PR E 2 C31 C 0.5376(4) 0.5559(3) 0.3988(2) 0.0395(14) Uani 1 1 d . F . C32 C 0.4408(4) 0.5573(4) 0.4102(3) 0.0565(19) Uani 1 1 d . . . C33 C 0.4560(6) 0.6230(5) 0.4561(4) 0.103(3) Uani 1 1 d . F 1 H33A H 0.3959 0.6268 0.4648 0.155 Uiso 1 1 calc R F 1 H33B H 0.4929 0.6707 0.4459 0.155 Uiso 1 1 calc R F 1 H33C H 0.4890 0.6138 0.4869 0.155 Uiso 1 1 calc R F 1 C34 C 0.3836(5) 0.4839(5) 0.4259(4) 0.081(3) Uani 1 1 d . F 1 H34A H 0.3222 0.4867 0.4326 0.121 Uiso 1 1 calc R F 1 H34B H 0.4146 0.4761 0.4579 0.121 Uiso 1 1 calc R F 1 H34C H 0.3768 0.4414 0.3972 0.121 Uiso 1 1 calc R F 1 C35 C 0.3935(5) 0.5733(5) 0.3617(4) 0.081(3) Uani 1 1 d . F 1 H35A H 0.3315 0.5743 0.3685 0.122 Uiso 1 1 calc R F 1 H35B H 0.3883 0.5332 0.3316 0.122 Uiso 1 1 calc R F 1 H35C H 0.4302 0.6225 0.3537 0.122 Uiso 1 1 calc R F 1 C36 C 0.7695(4) 0.6650(3) 0.4596(2) 0.0345(13) Uani 1 1 d . G . C37 C 0.8145(5) 0.7279(3) 0.5068(2) 0.0465(16) Uani 1 1 d . . . C38 C 0.8231(10) 0.8065(7) 0.4940(5) 0.045(3) Uiso 0.50 1 d P G 1 H38A H 0.7611 0.8104 0.4872 0.068 Uiso 0.50 1 calc PR G 1 H38B H 0.8556 0.8138 0.4626 0.068 Uiso 0.50 1 calc PR G 1 H38C H 0.8580 0.8456 0.5239 0.068 Uiso 0.50 1 calc PR G 1 C39 C 0.7730(8) 0.7081(7) 0.5566(5) 0.041(3) Uiso 0.50 1 d P G 1 H39A H 0.7089 0.7082 0.5541 0.061 Uiso 0.50 1 calc PR G 1 H39B H 0.8092 0.7457 0.5870 0.061 Uiso 0.50 1 calc PR G 1 H39C H 0.7741 0.6575 0.5611 0.061 Uiso 0.50 1 calc PR G 1 C40 C 0.9206(8) 0.7256(6) 0.5172(5) 0.036(3) Uiso 0.50 1 d P G 1 H40A H 0.9482 0.7255 0.4839 0.053 Uiso 0.50 1 calc PR G 1 H40B H 0.9191 0.6794 0.5311 0.053 Uiso 0.50 1 calc PR G 1 H40C H 0.9577 0.7704 0.5428 0.053 Uiso 0.50 1 calc PR G 1 C38' C 0.8705(14) 0.8005(11) 0.4946(8) 0.099(7) Uiso 0.50 1 d P G 2 H38D H 0.8299 0.8285 0.4841 0.149 Uiso 0.50 1 calc PR G 2 H38E H 0.9065 0.7915 0.4657 0.149 Uiso 0.50 1 calc PR G 2 H38F H 0.9128 0.8304 0.5259 0.149 Uiso 0.50 1 calc PR G 2 C39' C 0.7317(17) 0.7339(15) 0.5378(10) 0.148(10) Uiso 0.50 1 d P G 2 H39D H 0.6811 0.7355 0.5132 0.223 Uiso 0.50 1 calc PR G 2 H39E H 0.7521 0.7803 0.5644 0.223 Uiso 0.50 1 calc PR G 2 H39F H 0.7098 0.6895 0.5552 0.223 Uiso 0.50 1 calc PR G 2 C40' C 0.874(2) 0.7077(18) 0.5407(13) 0.202(14) Uiso 0.50 1 d P G 2 H40D H 0.8394 0.6845 0.5682 0.303 Uiso 0.50 1 calc PR G 2 H40E H 0.9250 0.7533 0.5571 0.303 Uiso 0.50 1 calc PR G 2 H40F H 0.8984 0.6713 0.5206 0.303 Uiso 0.50 1 calc PR G 2 C41 C 0.7106(5) 0.8041(4) 0.0096(3) 0.0518(17) Uani 1 1 d . H . C42 C 0.6887(6) 0.7713(5) -0.0499(3) 0.071(2) Uani 1 1 d . . . C43 C 0.7864(14) 0.7625(13) -0.0672(9) 0.093(7) Uiso 0.50 1 d P H 1 H43A H 0.7998 0.7224 -0.0510 0.139 Uiso 0.50 1 calc PR H 1 H43B H 0.8366 0.8107 -0.0553 0.139 Uiso 0.50 1 calc PR H 1 H43C H 0.7814 0.7490 -0.1057 0.139 Uiso 0.50 1 calc PR H 1 C44 C 0.6064(10) 0.7025(8) -0.0603(6) 0.056(4) Uiso 0.50 1 d P H 1 H44A H 0.6229 0.6597 -0.0503 0.085 Uiso 0.50 1 calc PR H 1 H44B H 0.5835 0.6910 -0.0979 0.085 Uiso 0.50 1 calc PR H 1 H44C H 0.5578 0.7112 -0.0395 0.085 Uiso 0.50 1 calc PR H 1 C45 C 0.6477(17) 0.8063(14) -0.0768(10) 0.116(9) Uiso 0.50 1 d P H 1 H45A H 0.6449 0.7872 -0.1145 0.174 Uiso 0.50 1 calc PR H 1 H45B H 0.6821 0.8609 -0.0692 0.174 Uiso 0.50 1 calc PR H 1 H45C H 0.5846 0.7976 -0.0671 0.174 Uiso 0.50 1 calc PR H 1 C43' C 0.7680(12) 0.7842(10) -0.0758(7) 0.062(4) Uiso 0.50 1 d P H 2 H43D H 0.8016 0.7501 -0.0671 0.092 Uiso 0.50 1 calc PR H 2 H43E H 0.8079 0.8371 -0.0645 0.092 Uiso 0.50 1 calc PR H 2 H43F H 0.7503 0.7746 -0.1140 0.092 Uiso 0.50 1 calc PR H 2 C44' C 0.6426(14) 0.6776(10) -0.0596(8) 0.092(6) Uiso 0.50 1 d P H 2 H44D H 0.6861 0.6559 -0.0438 0.138 Uiso 0.50 1 calc PR H 2 H44E H 0.6295 0.6578 -0.0976 0.138 Uiso 0.50 1 calc PR H 2 H44F H 0.5848 0.6636 -0.0432 0.138 Uiso 0.50 1 calc PR H 2 C45' C 0.6439(14) 0.8419(11) -0.0739(8) 0.082(6) Uiso 0.50 1 d P H 2 H45D H 0.6895 0.8927 -0.0628 0.124 Uiso 0.50 1 calc PR H 2 H45E H 0.5858 0.8403 -0.0591 0.124 Uiso 0.50 1 calc PR H 2 H45F H 0.6323 0.8303 -0.1125 0.124 Uiso 0.50 1 calc PR H 2 C46 C 1.0025(4) 0.9137(3) 0.0914(2) 0.0456(16) Uani 1 1 d . I . C47 C 1.0862(5) 0.9156(4) 0.0599(3) 0.061(2) Uani 1 1 d . . . C48 C 1.1576(11) 0.8906(10) 0.0851(6) 0.064(4) Uiso 0.50 1 d P I 1 H48A H 1.1314 0.8367 0.0877 0.096 Uiso 0.50 1 calc PR I 1 H48B H 1.1793 0.9207 0.1206 0.096 Uiso 0.50 1 calc PR I 1 H48C H 1.2099 0.8977 0.0640 0.096 Uiso 0.50 1 calc PR I 1 C49 C 1.1296(11) 1.0035(9) 0.0574(7) 0.073(4) Uiso 0.50 1 d P I 1 H49A H 1.1319 1.0336 0.0922 0.109 Uiso 0.50 1 calc PR I 1 H49B H 1.0912 1.0173 0.0314 0.109 Uiso 0.50 1 calc PR I 1 H49C H 1.1925 1.0138 0.0472 0.109 Uiso 0.50 1 calc PR I 1 C50 C 1.0485(13) 0.8736(11) 0.0056(7) 0.093(6) Uiso 0.50 1 d P I 1 H50A H 1.0213 0.8192 0.0066 0.140 Uiso 0.50 1 calc PR I 1 H50B H 1.0987 0.8811 -0.0170 0.140 Uiso 0.50 1 calc PR I 1 H50C H 1.0008 0.8926 -0.0085 0.140 Uiso 0.50 1 calc PR I 1 C48' C 1.1721(13) 0.9306(11) 0.0942(7) 0.082(6) Uiso 0.50 1 d P I 2 H48D H 1.1724 0.8839 0.1068 0.123 Uiso 0.50 1 calc PR I 2 H48E H 1.1763 0.9702 0.1245 0.123 Uiso 0.50 1 calc PR I 2 H48F H 1.2253 0.9478 0.0744 0.123 Uiso 0.50 1 calc PR I 2 C49' C 1.0929(13) 0.9604(11) 0.0182(8) 0.097(6) Uiso 0.50 1 d P I 2 H49D H 1.0612 0.9272 -0.0150 0.145 Uiso 0.50 1 calc PR I 2 H49E H 1.1583 0.9848 0.0142 0.145 Uiso 0.50 1 calc PR I 2 H49F H 1.0637 0.9995 0.0272 0.145 Uiso 0.50 1 calc PR I 2 C50' C 1.0618(14) 0.8306(11) 0.0302(8) 0.103(6) Uiso 0.50 1 d P I 2 H50D H 1.0366 0.7956 0.0544 0.154 Uiso 0.50 1 calc PR I 2 H50E H 1.1180 0.8223 0.0182 0.154 Uiso 0.50 1 calc PR I 2 H50F H 1.0157 0.8212 -0.0003 0.154 Uiso 0.50 1 calc PR I 2 C51 C 0.6679(4) 0.3045(3) 0.2504(3) 0.0405(14) Uani 1 1 d . J . C52 C 0.6413(5) 0.2261(4) 0.2157(3) 0.064(2) Uani 1 1 d . . . C53 C 0.6241(13) 0.2372(11) 0.1554(7) 0.087(5) Uiso 0.50 1 d P J 1 H53A H 0.6784 0.2761 0.1470 0.131 Uiso 0.50 1 calc PR J 1 H53B H 0.5693 0.2533 0.1511 0.131 Uiso 0.50 1 calc PR J 1 H53C H 0.6141 0.1890 0.1316 0.131 Uiso 0.50 1 calc PR J 1 C54 C 0.6988(13) 0.1802(10) 0.2268(7) 0.077(5) Uiso 0.50 1 d P J 1 H54A H 0.7551 0.1953 0.2092 0.115 Uiso 0.50 1 calc PR J 1 H54B H 0.6642 0.1264 0.2138 0.115 Uiso 0.50 1 calc PR J 1 H54C H 0.7158 0.1879 0.2650 0.115 Uiso 0.50 1 calc PR J 1 C55 C 0.5438(15) 0.1850(12) 0.2208(9) 0.118(7) Uiso 0.50 1 d P J 1 H55A H 0.5034 0.1958 0.1942 0.177 Uiso 0.50 1 calc PR J 1 H55B H 0.5294 0.2016 0.2562 0.177 Uiso 0.50 1 calc PR J 1 H55C H 0.5339 0.1302 0.2154 0.177 Uiso 0.50 1 calc PR J 1 C53' C 0.5769(10) 0.2125(9) 0.1719(6) 0.062(4) Uiso 0.50 1 d P J 2 H53D H 0.6054 0.2425 0.1457 0.092 Uiso 0.50 1 calc PR J 2 H53E H 0.5235 0.2270 0.1827 0.092 Uiso 0.50 1 calc PR J 2 H53F H 0.5562 0.1583 0.1564 0.092 Uiso 0.50 1 calc PR J 2 C54' C 0.7329(13) 0.2061(11) 0.2116(8) 0.091(6) Uiso 0.50 1 d P J 2 H54D H 0.7720 0.2382 0.1895 0.136 Uiso 0.50 1 calc PR J 2 H54E H 0.7179 0.1525 0.1957 0.136 Uiso 0.50 1 calc PR J 2 H54F H 0.7661 0.2153 0.2469 0.136 Uiso 0.50 1 calc PR J 2 C55' C 0.5837(16) 0.1671(13) 0.2569(9) 0.125(8) Uiso 0.50 1 d P J 2 H55D H 0.6213 0.1789 0.2912 0.187 Uiso 0.50 1 calc PR J 2 H55E H 0.5731 0.1140 0.2411 0.187 Uiso 0.50 1 calc PR J 2 H55F H 0.5241 0.1749 0.2618 0.187 Uiso 0.50 1 calc PR J 2 C56 C 0.9581(4) 0.4402(3) 0.3284(2) 0.0343(13) Uani 1 1 d . K . C57 C 1.0401(4) 0.4126(3) 0.3183(3) 0.0422(15) Uani 1 1 d . . . C58 C 1.0545(9) 0.3676(7) 0.3623(5) 0.044(3) Uiso 0.50 1 d P K 1 H58A H 1.0901 0.4033 0.3937 0.067 Uiso 0.50 1 calc PR K 1 H58B H 1.0885 0.3333 0.3497 0.067 Uiso 0.50 1 calc PR K 1 H58C H 0.9941 0.3379 0.3713 0.067 Uiso 0.50 1 calc PR K 1 C59 C 1.0135(11) 0.3527(9) 0.2703(6) 0.064(4) Uiso 0.50 1 d P K 1 H59A H 1.0027 0.3751 0.2395 0.096 Uiso 0.50 1 calc PR K 1 H59B H 0.9567 0.3126 0.2745 0.096 Uiso 0.50 1 calc PR K 1 H59C H 1.0635 0.3310 0.2653 0.096 Uiso 0.50 1 calc PR K 1 C60 C 1.1273(9) 0.4784(7) 0.3187(6) 0.053(3) Uiso 0.50 1 d P K 1 H60A H 1.1185 0.5069 0.2910 0.080 Uiso 0.50 1 calc PR K 1 H60B H 1.1790 0.4591 0.3122 0.080 Uiso 0.50 1 calc PR K 1 H60C H 1.1411 0.5120 0.3531 0.080 Uiso 0.50 1 calc PR K 1 C58' C 1.0176(16) 0.3315(13) 0.3254(10) 0.131(8) Uiso 0.50 1 d P K 2 H58D H 0.9823 0.2980 0.2931 0.197 Uiso 0.50 1 calc PR K 2 H58E H 0.9805 0.3231 0.3550 0.197 Uiso 0.50 1 calc PR K 2 H58F H 1.0752 0.3204 0.3328 0.197 Uiso 0.50 1 calc PR K 2 C59' C 1.0372(15) 0.3915(12) 0.2607(8) 0.104(7) Uiso 0.50 1 d P K 2 H59D H 1.0291 0.4327 0.2435 0.156 Uiso 0.50 1 calc PR K 2 H59E H 0.9851 0.3448 0.2478 0.156 Uiso 0.50 1 calc PR K 2 H59F H 1.0953 0.3831 0.2524 0.156 Uiso 0.50 1 calc PR K 2 C60' C 1.1192(17) 0.4615(14) 0.3577(10) 0.150(10) Uiso 0.50 1 d P K 2 H60D H 1.1478 0.5098 0.3459 0.224 Uiso 0.50 1 calc PR K 2 H60E H 1.1653 0.4355 0.3612 0.224 Uiso 0.50 1 calc PR K 2 H60F H 1.0966 0.4712 0.3919 0.224 Uiso 0.50 1 calc PR K 2 C61 C 0.4778(5) 0.7101(5) 0.0736(3) 0.084(3) Uani 1 1 d . . . H61A H 0.4544 0.6539 0.0684 0.101 Uiso 1 1 calc R . . H61B H 0.5066 0.7247 0.0417 0.101 Uiso 1 1 calc R . . C62 C 0.3956(6) 0.7401(4) 0.0792(3) 0.077(3) Uani 1 1 d . M . H62A H 0.3621 0.7210 0.1087 0.093 Uiso 1 1 calc R . . H62B H 0.4188 0.7963 0.0876 0.093 Uiso 1 1 calc R . . C63 C 0.3314(7) 0.7152(7) 0.0298(5) 0.132(4) Uani 1 1 d . . . H63A H 0.2670 0.7005 0.0391 0.159 Uiso 0.30 1 calc PR L 1 H63B H 0.3403 0.6693 0.0098 0.159 Uiso 0.30 1 calc PR L 1 H63C H 0.3079 0.6589 0.0215 0.159 Uiso 0.70 1 calc PR L 2 H63D H 0.3648 0.7342 0.0003 0.159 Uiso 0.70 1 calc PR L 2 C64 C 0.343(4) 0.774(3) -0.006(2) 0.19(2) Uiso 0.30 1 d P M 1 H64A H 0.4032 0.7837 -0.0191 0.290 Uiso 0.30 1 calc PR M 1 H64B H 0.3387 0.8209 0.0144 0.290 Uiso 0.30 1 calc PR M 1 H64C H 0.2934 0.7546 -0.0353 0.290 Uiso 0.30 1 calc PR M 1 C64' C 0.2501(13) 0.7456(10) 0.0360(7) 0.150(7) Uiso 0.70 1 d P M 2 H64D H 0.2024 0.7111 0.0526 0.225 Uiso 0.70 1 calc PR M 2 H64E H 0.2239 0.7491 0.0011 0.225 Uiso 0.70 1 calc PR M 2 H64F H 0.2719 0.7962 0.0581 0.225 Uiso 0.70 1 calc PR M 2 C65 C 1.0965(4) 0.9525(4) 0.2487(3) 0.0546(18) Uani 1 1 d . . . H65A H 1.1141 0.9508 0.2123 0.065 Uiso 1 1 calc R . . H65B H 1.1263 0.9218 0.2669 0.065 Uiso 1 1 calc R . . C66 C 1.1309(5) 1.0340(4) 0.2776(3) 0.070(2) Uani 1 1 d . . . H66A H 1.1129 1.0356 0.3139 0.084 Uiso 1 1 calc R . . H66B H 1.1008 1.0646 0.2593 0.084 Uiso 1 1 calc R . . C67 C 1.2378(5) 1.0695(5) 0.2802(4) 0.093(3) Uani 1 1 d . . . H67A H 1.2579 1.1194 0.3040 0.111 Uiso 1 1 calc R . . H67B H 1.2672 1.0362 0.2957 0.111 Uiso 1 1 calc R . . C68 C 1.2717(7) 1.0805(6) 0.2269(5) 0.134(5) Uani 1 1 d . . . H68A H 1.3395 1.1015 0.2312 0.201 Uiso 1 1 calc R . . H68B H 1.2457 1.1158 0.2122 0.201 Uiso 1 1 calc R . . H68C H 1.2517 1.0315 0.2029 0.201 Uiso 1 1 calc R . . C69 C 0.4525(5) 0.3836(4) 0.2228(4) 0.077(3) Uani 1 1 d . . . H69A H 0.4753 0.3396 0.2163 0.092 Uiso 1 1 calc R . . H69B H 0.4286 0.3917 0.1884 0.092 Uiso 1 1 calc R . . C70 C 0.3690(5) 0.3648(4) 0.2600(3) 0.067(2) Uani 1 1 d . . . H70A H 0.3952 0.3698 0.2969 0.080 Uiso 1 1 calc R . . H70B H 0.3353 0.4019 0.2590 0.080 Uiso 1 1 calc R . . C71 C 0.3081(9) 0.2923(6) 0.2432(4) 0.140(5) Uani 1 1 d . . . H71A H 0.3416 0.2547 0.2408 0.168 Uiso 1 1 calc R . . H71B H 0.2753 0.2882 0.2080 0.168 Uiso 1 1 calc R . . C72 C 0.2368(8) 0.2775(6) 0.2859(5) 0.132(4) Uani 1 1 d . . . H72A H 0.1919 0.2261 0.2760 0.197 Uiso 1 1 calc R . . H72B H 0.2040 0.3149 0.2876 0.197 Uiso 1 1 calc R . . H72C H 0.2705 0.2823 0.3206 0.197 Uiso 1 1 calc R . . C73 C 1.0578(4) 0.6641(3) 0.3987(3) 0.0421(15) Uani 1 1 d . . . H73A H 1.0623 0.6170 0.4098 0.051 Uiso 1 1 calc R . . H73B H 1.0766 0.7050 0.4301 0.051 Uiso 1 1 calc R . . C74 C 1.1239(4) 0.6859(4) 0.3574(3) 0.0467(16) Uani 1 1 d . . . H74A H 1.1050 0.6448 0.3261 0.056 Uiso 1 1 calc R . . H74B H 1.1188 0.7327 0.3461 0.056 Uiso 1 1 calc R . . C75 C 1.2228(4) 0.6991(4) 0.3773(3) 0.066(2) Uani 1 1 d . . . H75A H 1.2283 0.6516 0.3872 0.080 Uiso 1 1 calc R . . H75B H 1.2407 0.7386 0.4095 0.080 Uiso 1 1 calc R . . C76 C 1.2895(5) 0.7241(6) 0.3371(4) 0.107(4) Uani 1 1 d . . . H76A H 1.3529 0.7317 0.3522 0.160 Uiso 1 1 calc R . . H76B H 1.2857 0.7718 0.3278 0.160 Uiso 1 1 calc R . . H76C H 1.2731 0.6848 0.3054 0.160 Uiso 1 1 calc R . . C77 C 0.6143(11) 0.9235(7) 0.0932(7) 0.037(4) Uiso 0.50 1 d PD N 1 H77A H 0.5628 0.9058 0.1147 0.044 Uiso 0.50 1 calc PR N 1 H77B H 0.5972 0.8912 0.0578 0.044 Uiso 0.50 1 calc PR N 1 C78 C 0.6287(10) 1.0057(7) 0.0882(6) 0.051(4) Uiso 0.50 1 d PD N 1 H78A H 0.5699 1.0082 0.0714 0.062 Uiso 0.50 1 calc PR N 1 H78B H 0.6399 1.0357 0.1243 0.062 Uiso 0.50 1 calc PR N 1 C79 C 0.7020(13) 1.0432(10) 0.0591(8) 0.111(7) Uiso 0.50 1 d PD N 1 H79A H 0.6952 1.0117 0.0239 0.133 Uiso 0.50 1 calc PR N 1 H79B H 0.7623 1.0471 0.0778 0.133 Uiso 0.50 1 calc PR N 1 C80 C 0.7026(11) 1.1216(8) 0.0524(7) 0.079(5) Uiso 0.50 1 d PD N 1 H80A H 0.7514 1.1430 0.0307 0.119 Uiso 0.50 1 calc PR N 1 H80B H 0.7143 1.1543 0.0871 0.119 Uiso 0.50 1 calc PR N 1 H80C H 0.6424 1.1184 0.0349 0.119 Uiso 0.50 1 calc PR N 1 C77' C 0.6311(12) 0.9230(8) 0.0826(7) 0.047(5) Uiso 0.50 1 d PD N 2 H77C H 0.5724 0.9127 0.0989 0.056 Uiso 0.50 1 calc PR N 2 H77D H 0.6208 0.8838 0.0507 0.056 Uiso 0.50 1 calc PR N 2 C78' C 0.6546(11) 1.0018(8) 0.0659(7) 0.070(5) Uiso 0.50 1 d PD N 2 H78C H 0.6798 1.0415 0.0977 0.084 Uiso 0.50 1 calc PR N 2 H78D H 0.7039 1.0069 0.0421 0.084 Uiso 0.50 1 calc PR N 2 C79' C 0.5725(11) 1.0161(9) 0.0381(7) 0.082(5) Uiso 0.50 1 d PD N 2 H79C H 0.5550 0.9827 0.0031 0.098 Uiso 0.50 1 calc PR N 2 H79D H 0.5193 1.0014 0.0588 0.098 Uiso 0.50 1 calc PR N 2 C80' C 0.589(3) 1.0939(15) 0.0307(18) 0.33(3) Uiso 0.50 1 d PD N 2 H80D H 0.5332 1.0978 0.0119 0.501 Uiso 0.50 1 calc PR N 2 H80E H 0.6411 1.1092 0.0099 0.501 Uiso 0.50 1 calc PR N 2 H80F H 0.6031 1.1274 0.0651 0.501 Uiso 0.50 1 calc PR N 2 C81 C 0.9384(4) 1.0431(3) 0.1788(2) 0.0416(15) Uani 1 1 d D . . H81A H 0.9937 1.0311 0.1675 0.050 Uiso 1 1 calc R . . H81B H 0.9481 1.0586 0.2176 0.050 Uiso 1 1 calc R . . C82 C 0.9283(5) 1.1084(3) 0.1537(3) 0.0521(17) Uani 1 1 d D . . H82A H 0.8746 1.1218 0.1662 0.062 Uiso 1 1 calc R . . H82B H 0.9157 1.0920 0.1149 0.062 Uiso 1 1 calc R . . C83 C 1.0147(5) 1.1784(4) 0.1666(3) 0.068(2) Uani 1 1 d D . . H83A H 1.0262 1.1952 0.2054 0.082 Uiso 1 1 calc R . . H83B H 1.0686 1.1642 0.1551 0.082 Uiso 1 1 calc R . . C84 C 1.0083(7) 1.2427(4) 0.1415(3) 0.096(3) Uani 1 1 d D . . H84A H 1.0659 1.2856 0.1515 0.144 Uiso 1 1 calc R . . H84B H 0.9561 1.2580 0.1533 0.144 Uiso 1 1 calc R . . H84C H 0.9987 1.2271 0.1030 0.144 Uiso 1 1 calc R . . C85 C 0.5620(4) 0.3599(3) 0.3560(3) 0.0441(15) Uani 1 1 d . . . H85A H 0.5440 0.3342 0.3188 0.053 Uiso 1 1 calc R . . H85B H 0.5142 0.3828 0.3666 0.053 Uiso 1 1 calc R . . C86 C 0.5646(5) 0.3017(4) 0.3901(3) 0.063(2) Uani 1 1 d . . . H86A H 0.5818 0.3270 0.4275 0.076 Uiso 1 1 calc R . . H86B H 0.6124 0.2787 0.3798 0.076 Uiso 1 1 calc R . . C87 C 0.4713(6) 0.2400(5) 0.3845(4) 0.099(3) Uani 1 1 d . . . H87A H 0.4242 0.2631 0.3961 0.119 Uiso 1 1 calc R . . H87B H 0.4531 0.2165 0.3468 0.119 Uiso 1 1 calc R . . C88 C 0.4725(10) 0.1793(6) 0.4162(5) 0.184(7) Uani 1 1 d . . . H88A H 0.4109 0.1406 0.4113 0.276 Uiso 1 1 calc R . . H88B H 0.4891 0.2020 0.4537 0.276 Uiso 1 1 calc R . . H88C H 0.5182 0.1555 0.4044 0.276 Uiso 1 1 calc R . . C89 C 0.8807(4) 0.5069(3) 0.4437(2) 0.0343(13) Uani 1 1 d . . . H89A H 0.9076 0.5626 0.4557 0.041 Uiso 1 1 calc R . . H89B H 0.9303 0.4886 0.4298 0.041 Uiso 1 1 calc R . . C90 C 0.8492(4) 0.4701(4) 0.4897(2) 0.0523(18) Uani 1 1 d . . . H90A H 0.8044 0.4930 0.5051 0.063 Uiso 1 1 calc R . . H90B H 0.9035 0.4837 0.5166 0.063 Uiso 1 1 calc R . . C91 C 0.8053(5) 0.3858(5) 0.4807(3) 0.078(3) Uani 1 1 d . . . H91A H 0.7502 0.3715 0.4542 0.094 Uiso 1 1 calc R . . H91B H 0.7834 0.3707 0.5141 0.094 Uiso 1 1 calc R . . C92 C 0.8673(7) 0.3417(4) 0.4621(3) 0.085(3) Uani 1 1 d . . . H92A H 0.8330 0.2871 0.4568 0.128 Uiso 1 1 calc R . . H92B H 0.9209 0.3537 0.4887 0.128 Uiso 1 1 calc R . . H92C H 0.8887 0.3554 0.4287 0.128 Uiso 1 1 calc R . . O41 O 0.6819(3) 0.7716(3) 0.3180(2) 0.0702(15) Uani 1 1 d . . . H41 H 0.7350 0.7766 0.3322 0.105 Uiso 1 1 calc R . . C93 C 0.6242(7) 0.7812(5) 0.3577(4) 0.093(3) Uani 1 1 d . . . H93A H 0.5593 0.7630 0.3410 0.112 Uiso 1 1 calc R . . H93B H 0.6286 0.7477 0.3834 0.112 Uiso 1 1 calc R . . C94 C 0.6425(7) 0.8553(5) 0.3860(4) 0.092(3) Uani 1 1 d . . . H94A H 0.6422 0.8899 0.3605 0.111 Uiso 1 1 calc R . . H94B H 0.7055 0.8724 0.4054 0.111 Uiso 1 1 calc R . . C95 C 0.5729(8) 0.8626(5) 0.4259(4) 0.097(3) Uani 1 1 d . . . H95A H 0.5100 0.8434 0.4062 0.117 Uiso 1 1 calc R . . H95B H 0.5746 0.8283 0.4513 0.117 Uiso 1 1 calc R . . C96 C 0.5848(11) 0.9367(8) 0.4556(5) 0.187(7) Uani 1 1 d . . . H96A H 0.5367 0.9328 0.4795 0.281 Uiso 1 1 calc R . . H96B H 0.5799 0.9712 0.4314 0.281 Uiso 1 1 calc R . . H96C H 0.6460 0.9565 0.4763 0.281 Uiso 1 1 calc R . . 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 0.0499(5) 0.0360(4) 0.0378(4) 0.0168(3) -0.0032(3) 0.0055(3) Cu2 0.0691(5) 0.0351(4) 0.0292(4) 0.0131(3) 0.0036(4) 0.0124(4) Cu3 0.0414(4) 0.0303(4) 0.0295(4) 0.0103(3) -0.0038(3) 0.0041(3) Cu4 0.0351(4) 0.0284(3) 0.0309(4) 0.0096(3) 0.0004(3) 0.0096(3) Cu5 0.0314(4) 0.0390(4) 0.0869(7) 0.0306(4) 0.0011(4) 0.0077(3) Cu6 0.0270(4) 0.0497(4) 0.0612(5) 0.0322(4) 0.0036(3) 0.0114(3) Cu7 0.0416(4) 0.0377(4) 0.0373(4) 0.0114(3) -0.0023(3) 0.0032(3) Cu8 0.0280(4) 0.0371(4) 0.0328(4) 0.0046(3) 0.0017(3) 0.0126(3) Cu9 0.0375(4) 0.0398(4) 0.0322(4) 0.0165(3) -0.0020(3) 0.0011(3) Cu10 0.0271(3) 0.0284(3) 0.0374(4) 0.0108(3) 0.0051(3) 0.0102(3) Cu11 0.0408(4) 0.0398(4) 0.0354(4) 0.0151(3) -0.0059(3) -0.0028(3) Cu12 0.0323(4) 0.0374(4) 0.0341(4) 0.0037(3) -0.0009(3) 0.0139(3) Cu13 0.0418(4) 0.0394(4) 0.0379(4) 0.0140(3) -0.0016(3) 0.0072(3) Cu14 0.0294(4) 0.0304(3) 0.0351(4) 0.0065(3) 0.0061(3) 0.0113(3) Cu15 0.0429(4) 0.0382(4) 0.0314(4) 0.0147(3) -0.0030(3) 0.0008(3) Cu16 0.0283(3) 0.0271(3) 0.0327(4) 0.0060(3) 0.0032(3) 0.0090(3) O1 0.036(2) 0.047(2) 0.035(2) 0.0144(19) -0.0008(18) 0.0028(18) O2 0.0267(19) 0.0283(19) 0.039(2) 0.0099(17) 0.0019(16) 0.0088(15) O3 0.036(2) 0.041(2) 0.034(2) 0.0091(18) -0.0029(18) -0.0046(18) O4 0.037(2) 0.050(2) 0.041(2) -0.007(2) -0.0150(19) 0.0220(19) O5 0.045(2) 0.035(2) 0.031(2) 0.0111(18) -0.0046(18) 0.0028(18) O6 0.033(2) 0.031(2) 0.031(2) 0.0051(16) 0.0049(16) 0.0116(16) O7 0.048(2) 0.038(2) 0.034(2) 0.0147(18) 0.0033(19) 0.0155(19) O8 0.078(3) 0.051(3) 0.058(3) 0.026(2) 0.014(3) 0.027(2) O9 0.100(6) 0.120(6) 0.277(11) 0.052(7) 0.040(6) 0.075(5) O10 0.123(6) 0.198(8) 0.126(6) 0.094(6) 0.075(5) 0.057(6) O11 0.104(4) 0.045(3) 0.056(3) 0.006(2) -0.027(3) 0.020(3) O12 0.161(5) 0.032(2) 0.031(3) 0.008(2) -0.009(3) 0.010(3) O13 0.065(3) 0.047(3) 0.041(3) 0.018(2) -0.020(2) -0.007(2) O14 0.059(3) 0.030(2) 0.042(3) 0.0063(19) -0.015(2) 0.0045(19) O15 0.046(3) 0.077(3) 0.075(4) 0.038(3) 0.000(2) 0.011(2) O16 0.048(3) 0.057(3) 0.098(4) 0.027(3) -0.008(3) 0.011(2) O17 0.037(2) 0.054(3) 0.036(2) 0.018(2) -0.0079(19) -0.0041(19) O18 0.025(2) 0.034(2) 0.049(3) 0.0143(18) -0.0029(17) 0.0082(16) O19 0.047(3) 0.073(3) 0.070(3) 0.021(3) -0.014(3) 0.002(2) O20 0.040(3) 0.056(3) 0.072(3) 0.010(2) -0.006(2) 0.015(2) O21 0.056(3) 0.043(2) 0.041(3) 0.009(2) 0.000(2) 0.010(2) O22 0.070(3) 0.035(2) 0.041(3) 0.002(2) -0.007(2) 0.005(2) O23 0.050(3) 0.053(3) 0.055(3) 0.024(2) 0.003(2) 0.014(2) O24 0.044(3) 0.059(3) 0.070(3) 0.029(3) 0.011(2) 0.019(2) O25 0.051(3) 0.035(2) 0.033(2) 0.0078(18) 0.0012(19) 0.0124(19) O26 0.044(2) 0.031(2) 0.037(2) 0.0045(18) 0.0005(18) 0.0143(18) O27 0.034(2) 0.053(3) 0.059(3) 0.023(2) 0.016(2) 0.018(2) O28 0.035(2) 0.042(2) 0.050(3) 0.013(2) 0.0124(19) 0.0148(19) O29 0.045(2) 0.051(3) 0.035(2) 0.020(2) 0.0046(19) 0.006(2) O30 0.052(3) 0.048(3) 0.037(2) 0.020(2) 0.007(2) 0.008(2) O31 0.052(3) 0.048(3) 0.034(2) 0.011(2) -0.001(2) 0.000(2) O32 0.060(3) 0.056(3) 0.032(2) 0.015(2) -0.007(2) -0.002(2) O33 0.041(2) 0.035(2) 0.035(2) 0.0095(18) 0.0007(18) 0.0028(17) O34 0.039(2) 0.047(2) 0.043(3) 0.015(2) -0.0090(19) 0.0087(19) O35 0.028(2) 0.031(2) 0.052(3) 0.0105(19) 0.0096(18) 0.0144(16) O36 0.032(2) 0.033(2) 0.044(2) 0.0112(18) 0.0087(18) 0.0153(17) O37 0.044(2) 0.035(2) 0.047(3) -0.0019(19) -0.002(2) 0.0114(19) O38 0.039(2) 0.028(2) 0.055(3) -0.0003(19) -0.003(2) 0.0094(17) O39 0.0261(19) 0.034(2) 0.031(2) 0.0072(16) 0.0031(16) 0.0115(16) O40 0.0220(19) 0.032(2) 0.048(2) 0.0019(18) 0.0046(17) 0.0062(16) C1 0.051(4) 0.038(4) 0.040(4) 0.010(3) 0.004(3) 0.002(3) C2 0.075(5) 0.057(4) 0.046(4) -0.006(3) 0.003(4) 0.015(4) C6 0.085(6) 0.066(5) 0.115(8) 0.051(5) 0.046(6) 0.044(5) C7 0.082(7) 0.131(9) 0.073(6) 0.055(6) 0.011(5) 0.022(6) C8 0.094(8) 0.128(10) 0.157(12) 0.006(9) 0.043(8) -0.014(7) C9 0.215(15) 0.31(2) 0.195(14) 0.164(15) 0.135(12) 0.205(16) C10 0.141(11) 0.255(17) 0.131(11) 0.085(12) 0.048(9) 0.080(12) C11 0.044(4) 0.055(4) 0.086(6) 0.040(4) 0.010(4) 0.019(3) C12 0.078(6) 0.073(5) 0.073(6) 0.041(5) 0.015(5) 0.028(4) C16 0.056(4) 0.034(3) 0.036(4) 0.001(3) -0.008(3) 0.004(3) C17 0.090(6) 0.040(4) 0.053(5) 0.008(3) -0.031(4) -0.004(4) C21 0.052(4) 0.057(4) 0.055(5) 0.014(4) -0.003(4) 0.017(3) C22 0.062(5) 0.116(7) 0.085(7) 0.055(6) 0.018(5) 0.036(5) C26 0.057(4) 0.041(4) 0.035(4) 0.004(3) 0.007(3) 0.008(3) C27 0.078(5) 0.043(4) 0.046(4) 0.000(3) -0.007(4) 0.016(4) C31 0.032(3) 0.037(3) 0.046(4) -0.009(3) 0.003(3) 0.014(3) C32 0.035(4) 0.058(4) 0.081(5) 0.014(4) 0.021(4) 0.019(3) C33 0.068(6) 0.105(7) 0.130(9) -0.023(6) 0.045(6) 0.032(5) C34 0.034(4) 0.092(6) 0.122(8) 0.037(6) 0.030(4) 0.017(4) C35 0.034(4) 0.096(6) 0.127(8) 0.042(6) 0.004(4) 0.030(4) C36 0.030(3) 0.033(3) 0.041(4) 0.001(3) 0.007(3) 0.012(2) C37 0.071(5) 0.036(3) 0.031(3) 0.003(3) 0.000(3) 0.019(3) C41 0.050(4) 0.059(4) 0.039(4) 0.008(3) -0.005(3) 0.008(3) C42 0.074(5) 0.080(5) 0.041(4) 0.018(4) -0.013(4) -0.001(4) C46 0.047(4) 0.043(4) 0.039(4) 0.014(3) 0.006(3) -0.001(3) C47 0.062(5) 0.074(5) 0.053(5) 0.032(4) 0.020(4) 0.020(4) C51 0.031(3) 0.040(3) 0.047(4) 0.001(3) 0.006(3) 0.009(3) C52 0.069(5) 0.049(4) 0.062(5) -0.023(4) -0.018(4) 0.023(4) C56 0.035(3) 0.042(3) 0.029(3) 0.008(3) 0.004(2) 0.015(3) C57 0.040(3) 0.041(3) 0.054(4) 0.008(3) 0.008(3) 0.023(3) C61 0.062(5) 0.111(7) 0.083(6) 0.064(6) -0.010(5) 0.014(5) C62 0.085(6) 0.062(5) 0.084(6) 0.018(4) -0.027(5) 0.027(4) C63 0.101(8) 0.161(11) 0.143(11) 0.035(9) -0.039(8) 0.059(8) C65 0.047(4) 0.068(5) 0.042(4) 0.021(4) -0.005(3) 0.006(3) C66 0.055(5) 0.058(5) 0.076(5) 0.025(4) -0.020(4) -0.010(4) C67 0.055(5) 0.095(7) 0.111(8) 0.045(6) -0.017(5) -0.006(5) C68 0.076(7) 0.104(8) 0.193(13) 0.032(9) 0.021(8) -0.015(6) C69 0.050(5) 0.049(4) 0.128(8) 0.030(5) -0.002(5) 0.007(4) C70 0.080(6) 0.063(5) 0.064(5) 0.015(4) -0.012(4) 0.034(4) C71 0.194(13) 0.109(9) 0.079(8) 0.020(7) -0.027(8) -0.001(9) C72 0.156(11) 0.136(10) 0.152(11) 0.077(9) 0.089(9) 0.080(9) C73 0.027(3) 0.042(3) 0.059(4) 0.016(3) -0.003(3) 0.012(3) C74 0.039(4) 0.051(4) 0.055(4) 0.020(3) 0.012(3) 0.016(3) C75 0.030(4) 0.076(5) 0.091(6) 0.016(5) 0.012(4) 0.013(3) C76 0.052(5) 0.126(8) 0.168(10) 0.084(8) 0.059(6) 0.030(5) C81 0.036(3) 0.038(3) 0.040(4) 0.006(3) -0.001(3) -0.002(3) C82 0.061(4) 0.037(3) 0.050(4) 0.009(3) 0.001(3) 0.006(3) C83 0.072(5) 0.042(4) 0.079(6) 0.010(4) 0.009(4) 0.001(4) C84 0.148(9) 0.045(5) 0.087(7) 0.019(5) 0.041(6) 0.012(5) C85 0.032(3) 0.040(3) 0.051(4) 0.001(3) 0.009(3) 0.002(3) C86 0.067(5) 0.049(4) 0.066(5) 0.013(4) 0.008(4) 0.006(4) C87 0.092(7) 0.074(6) 0.117(8) 0.041(6) 0.040(6) -0.010(5) C88 0.224(15) 0.095(9) 0.209(16) 0.083(10) 0.066(12) -0.014(9) C89 0.034(3) 0.042(3) 0.024(3) 0.003(3) 0.001(2) 0.011(3) C90 0.048(4) 0.084(5) 0.039(4) 0.022(4) 0.009(3) 0.036(4) C91 0.067(5) 0.088(6) 0.081(6) 0.056(5) -0.001(5) 0.011(5) C92 0.138(8) 0.061(5) 0.064(6) 0.027(4) 0.006(5) 0.036(5) O41 0.042(3) 0.098(4) 0.075(4) 0.026(3) 0.012(3) 0.022(3) C93 0.134(9) 0.069(6) 0.088(7) 0.021(5) 0.025(6) 0.044(6) C94 0.136(9) 0.071(6) 0.070(6) 0.023(5) 0.024(6) 0.027(6) C95 0.140(9) 0.070(6) 0.090(7) 0.013(5) 0.022(7) 0.046(6) C96 0.32(2) 0.149(13) 0.123(11) 0.029(10) 0.092(13) 0.101(14) _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 O3 1.915(4) . ? Cu1 O1 1.924(4) . ? Cu1 O9 1.938(7) . ? Cu1 O11 1.957(5) . ? Cu1 Cu7 2.8231(11) . ? Cu1 Cu11 2.8837(10) . ? Cu1 Cu9 2.9016(9) . ? Cu1 Cu2 2.9317(9) . ? Cu2 O4 1.898(4) . ? Cu2 O2 1.909(4) . ? Cu2 O12 1.954(4) . ? Cu2 O10 2.035(7) . ? Cu2 Cu8 2.8198(11) . ? Cu2 Cu12 2.8778(10) . ? Cu2 Cu10 2.9184(10) . ? Cu3 O17 1.900(4) . ? Cu3 O1 1.923(4) . ? Cu3 O7 1.928(4) . ? Cu3 O13 1.962(4) . ? Cu3 Cu9 2.8927(10) . ? Cu4 O18 1.903(3) . ? Cu4 O2 1.931(3) . ? Cu4 O7 1.948(4) . ? Cu4 O14 1.949(4) . ? Cu4 Cu10 2.9113(9) . ? Cu5 O8 1.855(4) . ? Cu5 O3 1.927(4) . ? Cu5 O15 1.970(5) . ? Cu5 O19 1.981(5) . ? Cu5 Cu11 2.8985(11) . ? Cu6 O8 1.865(4) . ? Cu6 O4 1.928(4) . ? Cu6 O16 1.970(5) . ? Cu6 O20 1.972(4) . ? Cu6 Cu12 2.9591(10) . ? Cu7 O3 1.920(4) . ? Cu7 O1 1.930(4) . ? Cu7 O24 1.954(4) . ? Cu7 O22 1.976(4) . ? Cu7 Cu13 2.8616(9) . ? Cu8 O2 1.901(4) . ? Cu8 O4 1.912(4) . ? Cu8 O27 1.933(4) . ? Cu8 O25 1.949(4) . ? Cu8 Cu14 2.8717(9) . ? Cu9 O17 1.923(4) . ? Cu9 O29 1.956(4) . ? Cu9 O1 1.959(4) . ? Cu9 O5 1.978(3) . ? Cu10 O18 1.906(4) . ? Cu10 O35 1.937(4) . ? Cu10 O6 1.959(3) . ? Cu10 O2 1.967(3) . ? Cu11 O19 1.881(5) . ? Cu11 O3 1.940(4) . ? Cu11 O31 1.947(4) . ? Cu11 O5 1.973(4) . ? Cu12 O20 1.901(4) . ? Cu12 O37 1.943(4) . ? Cu12 O4 1.950(4) . ? Cu12 O6 1.961(3) . ? Cu13 O21 1.907(4) . ? Cu13 O34 1.920(4) . ? Cu13 O23 1.921(4) . ? Cu13 O33 1.933(4) . ? Cu13 Cu15 2.9839(11) . ? Cu14 O28 1.919(4) . ? Cu14 O39 1.921(3) . ? Cu14 O40 1.921(4) . ? Cu14 O26 1.926(4) . ? Cu14 Cu16 2.9858(9) . ? Cu15 O32 1.926(4) . ? Cu15 O30 1.929(4) . ? Cu15 O33 1.941(4) . ? Cu15 O34 1.948(4) . ? Cu15 O5 2.345(3) . ? Cu16 O38 1.928(4) . ? Cu16 O36 1.929(4) . ? Cu16 O40 1.938(4) . ? Cu16 O39 1.949(4) . ? Cu16 O6 2.366(3) . ? O5 H5 0.7055 . ? O6 H6 0.9145 . ? O7 H7 0.9321 . ? O8 H8 1.0576 . ? O9 C6 1.173(9) . ? O10 C6 1.155(9) . ? O11 C1 1.236(7) . ? O12 C1 1.232(7) . ? O13 C16 1.262(7) . ? O14 C16 1.236(7) . ? O15 C11 1.269(7) . ? O16 C11 1.279(7) . ? O17 C65 1.446(7) . ? O18 C73 1.433(6) . ? O19 C61 1.386(8) . ? O20 C69 1.373(8) . ? O21 C26 1.260(7) . ? O22 C26 1.254(7) . ? O23 C21 1.251(7) . ? O24 C21 1.266(7) . ? O25 C36 1.259(6) . ? O26 C36 1.262(6) . ? O27 C31 1.241(7) . ? O28 C31 1.266(7) . ? O29 C46 1.266(6) . ? O30 C46 1.252(7) . ? O31 C41 1.244(7) . ? O32 C41 1.268(7) . ? O33 C81 1.436(6) . ? O34 C77' 1.412(17) . ? O34 C77 1.487(16) . ? O35 C56 1.270(6) . ? O36 C56 1.252(6) . ? O37 C51 1.249(7) . ? O38 C51 1.261(7) . ? O39 C89 1.434(6) . ? O40 C85 1.442(6) . ? C1 C2 1.531(9) . ? C2 C3' 1.504(19) . ? C2 C4 1.505(19) . ? C2 C4' 1.52(2) . ? C2 C5' 1.53(2) . ? C2 C5 1.559(16) . ? C2 C3 1.60(2) . ? C3 H3A 0.9800 . ? C3 H3B 0.9800 . ? C3 H3C 0.9800 . ? C4 H4A 0.9800 . ? C4 H4B 0.9800 . ? C4 H4C 0.9800 . ? C5 H5A 0.9800 . ? C5 H5B 0.9800 . ? C5 H5C 0.9800 . ? C3' H3'A 0.9800 . ? C3' H3'B 0.9800 . ? C3' H3'C 0.9800 . ? C4' H4'A 0.9800 . ? C4' H4'B 0.9800 . ? C4' H4'C 0.9800 . ? C5' H5'A 0.9800 . ? C5' H5'B 0.9800 . ? C5' H5'C 0.9800 . ? C6 C7 1.499(12) . ? C7 C8 1.477(13) . ? C7 C10 1.561(14) . ? C7 C9 1.594(14) . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C10 H10A 0.9800 . ? C10 H10B 0.9800 . ? C10 H10C 0.9800 . ? C11 C12 1.513(10) . ? C12 C13' 1.36(2) . ? C12 C14' 1.39(2) . ? C12 C15 1.424(17) . ? C12 C13 1.531(14) . ? C12 C14 1.639(18) . ? C12 C15' 1.75(3) . ? C13 H13A 0.9800 . ? C13 H13B 0.9800 . ? C13 H13C 0.9800 . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C13' H13D 0.9800 . ? C13' H13E 0.9800 . ? C13' H13F 0.9800 . ? C14' H14D 0.9800 . ? C14' H14E 0.9800 . ? C14' H14F 0.9800 . ? C15' H15D 0.9800 . ? C15' H15E 0.9800 . ? C15' H15F 0.9800 . ? C16 C17 1.525(8) . ? C17 C20' 1.34(2) . ? C17 C19 1.415(16) . ? C17 C18' 1.491(17) . ? C17 C18 1.555(16) . ? C17 C20 1.703(16) . ? C17 C19' 1.78(2) . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C18' H18D 0.9800 . ? C18' H18E 0.9800 . ? C18' H18F 0.9800 . ? C19' H19D 0.9800 . ? C19' H19E 0.9800 . ? C19' H19F 0.9800 . ? C20' H20D 0.9800 . ? C20' H20E 0.9800 . ? C20' H20F 0.9800 . ? C21 C22 1.507(10) . ? C22 C24' 1.40(2) . ? C22 C25 1.424(19) . ? C22 C23' 1.48(2) . ? C22 C23 1.584(18) . ? C22 C24 1.72(2) . ? C22 C25' 1.749(16) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C23' H23D 0.9800 . ? C23' H23E 0.9800 . ? C23' H23F 0.9800 . ? C24' H24D 0.9800 . ? C24' H24E 0.9800 . ? C24' H24F 0.9800 . ? C25' H25D 0.9800 . ? C25' H25E 0.9800 . ? C25' H25F 0.9800 . ? C26 C27 1.522(9) . ? C27 C28 1.32(2) . ? C27 C30' 1.478(15) . ? C27 C29 1.517(17) . ? C27 C29' 1.550(17) . ? C27 C28' 1.633(18) . ? C27 C30 1.641(16) . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C28' H28D 0.9800 . ? C28' H28E 0.9800 . ? C28' H28F 0.9800 . ? C29' H29D 0.9800 . ? C29' H29E 0.9800 . ? C29' H29F 0.9800 . ? C30' H30D 0.9800 . ? C30' H30E 0.9800 . ? C30' H30F 0.9800 . ? C31 C32 1.533(8) . ? C32 C34 1.512(9) . ? C32 C35 1.519(10) . ? C32 C33 1.529(10) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 C37 1.522(8) . ? C37 C40' 1.39(3) . ? C37 C38' 1.46(2) . ? C37 C39 1.509(13) . ? C37 C38 1.529(14) . ? C37 C39' 1.56(3) . ? C37 C40 1.642(13) . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C38' H38D 0.9800 . ? C38' H38E 0.9800 . ? C38' H38F 0.9800 . ? C39' H39D 0.9800 . ? C39' H39E 0.9800 . ? C39' H39F 0.9800 . ? C40' H40D 0.9800 . ? C40' H40E 0.9800 . ? C40' H40F 0.9800 . ? C41 C42 1.540(9) . ? C42 C45 1.28(2) . ? C42 C43' 1.390(18) . ? C42 C44 1.473(15) . ? C42 C43 1.63(2) . ? C42 C44' 1.654(19) . ? C42 C45' 1.83(2) . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 C45 1.97(3) . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C43' H43D 0.9800 . ? C43' H43E 0.9800 . ? C43' H43F 0.9800 . ? C44' H44D 0.9800 . ? C44' H44E 0.9800 . ? C44' H44F 0.9800 . ? C45' H45D 0.9800 . ? C45' H45E 0.9800 . ? C45' H45F 0.9800 . ? C46 C47 1.550(9) . ? C47 C49' 1.447(18) . ? C47 C48' 1.464(18) . ? C47 C48 1.471(17) . ? C47 C50 1.485(18) . ? C47 C50' 1.59(2) . ? C47 C49 1.588(16) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C48' H48D 0.9800 . ? C48' H48E 0.9800 . ? C48' H48F 0.9800 . ? C49' H49D 0.9800 . ? C49' H49E 0.9800 . ? C49' H49F 0.9800 . ? C50' H50D 0.9800 . ? C50' H50E 0.9800 . ? C50' H50F 0.9800 . ? C51 C52 1.527(8) . ? C52 C53' 1.390(15) . ? C52 C54 1.453(18) . ? C52 C55 1.47(2) . ? C52 C54' 1.56(2) . ? C52 C53 1.615(18) . ? C52 C55' 1.73(2) . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C53' H53D 0.9800 . ? C53' H53E 0.9800 . ? C53' H53F 0.9800 . ? C54' H54D 0.9800 . ? C54' H54E 0.9800 . ? C54' H54F 0.9800 . ? C55' H55D 0.9800 . ? C55' H55E 0.9800 . ? C55' H55F 0.9800 . ? C56 C57 1.522(8) . ? C57 C59' 1.47(2) . ? C57 C59 1.486(17) . ? C57 C60' 1.49(2) . ? C57 C58' 1.50(2) . ? C57 C60 1.508(14) . ? C57 C58 1.554(13) . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C59 H59A 0.9800 . ? C59 H59B 0.9800 . ? C59 H59C 0.9800 . ? C60 H60A 0.9800 . ? C60 H60B 0.9800 . ? C60 H60C 0.9800 . ? C58' H58D 0.9800 . ? C58' H58E 0.9800 . ? C58' H58F 0.9800 . ? C59' H59D 0.9800 . ? C59' H59E 0.9800 . ? C59' H59F 0.9800 . ? C60' H60D 0.9800 . ? C60' H60E 0.9800 . ? C60' H60F 0.9800 . ? C61 C62 1.534(11) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.479(11) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.51(5) . ? C63 C64' 1.529(19) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C63 H63C 0.9900 . ? C63 H63D 0.9900 . ? C64 H64A 0.9800 . ? C64 H64B 0.9800 . ? C64 H64C 0.9800 . ? C64' H64D 0.9800 . ? C64' H64E 0.9800 . ? C64' H64F 0.9800 . ? C65 C66 1.514(9) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C67 1.553(10) . ? C66 H66A 0.9900 . ? C66 H66B 0.9900 . ? C67 C68 1.517(13) . ? C67 H67A 0.9900 . ? C67 H67B 0.9900 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C69 C70 1.624(11) . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C70 C71 1.378(11) . ? C70 H70A 0.9900 . ? C70 H70B 0.9900 . ? C71 C72 1.590(14) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 H72A 0.9800 . ? C72 H72B 0.9800 . ? C72 H72C 0.9800 . ? C73 C74 1.523(8) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C75 1.498(8) . ? C74 H74A 0.9900 . ? C74 H74B 0.9900 . ? C75 C76 1.519(10) . ? C75 H75A 0.9900 . ? C75 H75B 0.9900 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 C78 1.519(12) . ? C77 H77A 0.9900 . ? C77 H77B 0.9900 . ? C78 C79 1.440(15) . ? C78 H78A 0.9900 . ? C78 H78B 0.9900 . ? C79 C80 1.506(16) . ? C79 H79A 0.9900 . ? C79 H79B 0.9900 . ? C80 H80A 0.9800 . ? C80 H80B 0.9800 . ? C80 H80C 0.9800 . ? C77' C78' 1.544(13) . ? C77' H77C 0.9900 . ? C77' H77D 0.9900 . ? C78' C79' 1.523(15) . ? C78' H78C 0.9900 . ? C78' H78D 0.9900 . ? C79' C80' 1.448(18) . ? C79' H79C 0.9900 . ? C79' H79D 0.9900 . ? C80' H80D 0.9800 . ? C80' H80E 0.9800 . ? C80' H80F 0.9800 . ? C81 C82 1.512(7) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.523(8) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.478(9) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 H84A 0.9800 . ? C84 H84B 0.9800 . ? C84 H84C 0.9800 . ? C85 C86 1.507(8) . ? C85 H85A 0.9900 . ? C85 H85B 0.9900 . ? C86 C87 1.515(9) . ? C86 H86A 0.9900 . ? C86 H86B 0.9900 . ? C87 C88 1.502(13) . ? C87 H87A 0.9900 . ? C87 H87B 0.9900 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C89 C90 1.489(7) . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C90 C91 1.491(10) . ? C90 H90A 0.9900 . ? C90 H90B 0.9900 . ? C91 C92 1.499(11) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 H92A 0.9800 . ? C92 H92B 0.9800 . ? C92 H92C 0.9800 . ? O41 C93 1.420(10) . ? O41 H41 0.8400 . ? C93 C94 1.410(11) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 C95 1.546(12) . ? C94 H94A 0.9900 . ? C94 H94B 0.9900 . ? C95 C96 1.439(13) . ? C95 H95A 0.9900 . ? C95 H95B 0.9900 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? 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 O3 Cu1 O1 83.87(16) . . ? O3 Cu1 O9 163.6(3) . . ? O1 Cu1 O9 89.7(3) . . ? O3 Cu1 O11 89.62(19) . . ? O1 Cu1 O11 170.51(17) . . ? O9 Cu1 O11 94.7(3) . . ? O3 Cu1 Cu7 42.68(11) . . ? O1 Cu1 Cu7 43.00(12) . . ? O9 Cu1 Cu7 132.7(3) . . ? O11 Cu1 Cu7 131.86(16) . . ? O3 Cu1 Cu11 41.92(12) . . ? O1 Cu1 Cu11 97.46(11) . . ? O9 Cu1 Cu11 124.9(3) . . ? O11 Cu1 Cu11 73.13(13) . . ? Cu7 Cu1 Cu11 72.42(3) . . ? O3 Cu1 Cu9 94.82(11) . . ? O1 Cu1 Cu9 42.10(11) . . ? O9 Cu1 Cu9 70.7(2) . . ? O11 Cu1 Cu9 132.22(16) . . ? Cu7 Cu1 Cu9 71.05(3) . . ? Cu11 Cu1 Cu9 79.00(2) . . ? O3 Cu1 Cu2 123.03(11) . . ? O1 Cu1 Cu2 113.03(11) . . ? O9 Cu1 Cu2 73.3(3) . . ? O11 Cu1 Cu2 76.33(13) . . ? Cu7 Cu1 Cu2 119.43(3) . . ? Cu11 Cu1 Cu2 145.33(3) . . ? Cu9 Cu1 Cu2 134.97(3) . . ? O4 Cu2 O2 83.51(15) . . ? O4 Cu2 O12 91.9(2) . . ? O2 Cu2 O12 170.21(16) . . ? O4 Cu2 O10 168.2(2) . . ? O2 Cu2 O10 89.8(3) . . ? O12 Cu2 O10 93.1(3) . . ? O4 Cu2 Cu8 42.44(11) . . ? O2 Cu2 Cu8 42.16(11) . . ? O12 Cu2 Cu8 134.33(18) . . ? O10 Cu2 Cu8 132.0(2) . . ? O4 Cu2 Cu12 42.27(12) . . ? O2 Cu2 Cu12 97.18(10) . . ? O12 Cu2 Cu12 73.80(13) . . ? O10 Cu2 Cu12 129.7(3) . . ? Cu8 Cu2 Cu12 71.11(3) . . ? O4 Cu2 Cu10 94.21(11) . . ? O2 Cu2 Cu10 41.91(10) . . ? O12 Cu2 Cu10 130.37(16) . . ? O10 Cu2 Cu10 74.4(2) . . ? Cu8 Cu2 Cu10 68.75(2) . . ? Cu12 Cu2 Cu10 78.39(2) . . ? O4 Cu2 Cu1 111.84(12) . . ? O2 Cu2 Cu1 109.25(10) . . ? O12 Cu2 Cu1 80.48(13) . . ? O10 Cu2 Cu1 79.6(2) . . ? Cu8 Cu2 Cu1 110.55(3) . . ? Cu12 Cu2 Cu1 141.08(4) . . ? Cu10 Cu2 Cu1 139.84(3) . . ? O17 Cu3 O1 82.37(15) . . ? O17 Cu3 O7 175.60(16) . . ? O1 Cu3 O7 93.38(16) . . ? O17 Cu3 O13 92.97(17) . . ? O1 Cu3 O13 174.81(19) . . ? O7 Cu3 O13 91.32(17) . . ? O17 Cu3 Cu9 41.12(11) . . ? O1 Cu3 Cu9 42.30(11) . . ? O7 Cu3 Cu9 134.90(12) . . ? O13 Cu3 Cu9 132.68(14) . . ? O18 Cu4 O2 81.55(14) . . ? O18 Cu4 O7 176.21(16) . . ? O2 Cu4 O7 95.30(15) . . ? O18 Cu4 O14 93.06(16) . . ? O2 Cu4 O14 174.18(17) . . ? O7 Cu4 O14 90.17(16) . . ? O18 Cu4 Cu10 40.18(11) . . ? O2 Cu4 Cu10 42.16(10) . . ? O7 Cu4 Cu10 137.01(12) . . ? O14 Cu4 Cu10 132.16(12) . . ? O8 Cu5 O3 97.36(19) . . ? O8 Cu5 O15 93.2(2) . . ? O3 Cu5 O15 168.79(19) . . ? O8 Cu5 O19 176.3(2) . . ? O3 Cu5 O19 78.93(17) . . ? O15 Cu5 O19 90.49(18) . . ? O8 Cu5 Cu11 136.24(15) . . ? O3 Cu5 Cu11 41.64(11) . . ? O15 Cu5 Cu11 127.16(14) . . ? O19 Cu5 Cu11 40.07(13) . . ? O8 Cu6 O4 98.34(19) . . ? O8 Cu6 O16 92.1(2) . . ? O4 Cu6 O16 167.7(2) . . ? O8 Cu6 O20 177.0(2) . . ? O4 Cu6 O20 78.62(17) . . ? O16 Cu6 O20 90.89(18) . . ? O8 Cu6 Cu12 137.69(15) . . ? O4 Cu6 Cu12 40.53(12) . . ? O16 Cu6 Cu12 127.76(15) . . ? O20 Cu6 Cu12 39.30(12) . . ? O3 Cu7 O1 83.55(17) . . ? O3 Cu7 O24 92.79(19) . . ? O1 Cu7 O24 176.33(19) . . ? O3 Cu7 O22 172.21(18) . . ? O1 Cu7 O22 90.24(18) . . ? O24 Cu7 O22 93.4(2) . . ? O3 Cu7 Cu1 42.53(12) . . ? O1 Cu7 Cu1 42.81(12) . . ? O24 Cu7 Cu1 133.61(14) . . ? O22 Cu7 Cu1 132.32(14) . . ? O3 Cu7 Cu13 98.51(11) . . ? O1 Cu7 Cu13 103.43(11) . . ? O24 Cu7 Cu13 77.12(12) . . ? O22 Cu7 Cu13 78.31(12) . . ? Cu1 Cu7 Cu13 114.38(3) . . ? O2 Cu8 O4 83.34(16) . . ? O2 Cu8 O27 175.53(17) . . ? O4 Cu8 O27 92.88(18) . . ? O2 Cu8 O25 90.76(16) . . ? O4 Cu8 O25 173.44(18) . . ? O27 Cu8 O25 92.89(18) . . ? O2 Cu8 Cu2 42.38(11) . . ? O4 Cu8 Cu2 42.05(12) . . ? O27 Cu8 Cu2 133.43(13) . . ? O25 Cu8 Cu2 131.58(12) . . ? O2 Cu8 Cu14 106.78(10) . . ? O4 Cu8 Cu14 105.40(12) . . ? O27 Cu8 Cu14 76.49(12) . . ? O25 Cu8 Cu14 79.02(11) . . ? Cu2 Cu8 Cu14 119.25(3) . . ? O17 Cu9 O29 96.32(17) . . ? O17 Cu9 O1 80.87(16) . . ? O29 Cu9 O1 161.33(17) . . ? O17 Cu9 O5 171.61(16) . . ? O29 Cu9 O5 91.47(16) . . ? O1 Cu9 O5 90.76(15) . . ? O17 Cu9 Cu3 40.55(11) . . ? O29 Cu9 Cu3 130.20(12) . . ? O1 Cu9 Cu3 41.35(11) . . ? O5 Cu9 Cu3 131.13(11) . . ? O17 Cu9 Cu1 114.96(11) . . ? O29 Cu9 Cu1 128.29(13) . . ? O1 Cu9 Cu1 41.18(12) . . ? O5 Cu9 Cu1 57.23(10) . . ? Cu3 Cu9 Cu1 75.27(2) . . ? O18 Cu10 O35 95.83(15) . . ? O18 Cu10 O6 170.73(15) . . ? O35 Cu10 O6 93.38(15) . . ? O18 Cu10 O2 80.53(14) . . ? O35 Cu10 O2 161.47(15) . . ? O6 Cu10 O2 90.40(14) . . ? O18 Cu10 Cu4 40.11(10) . . ? O35 Cu10 Cu4 130.10(11) . . ? O6 Cu10 Cu4 131.18(10) . . ? O2 Cu10 Cu4 41.20(10) . . ? O18 Cu10 Cu2 114.76(10) . . ? O35 Cu10 Cu2 130.21(12) . . ? O6 Cu10 Cu2 57.70(10) . . ? O2 Cu10 Cu2 40.42(11) . . ? Cu4 Cu10 Cu2 75.47(2) . . ? O19 Cu11 O3 81.08(18) . . ? O19 Cu11 O31 95.9(2) . . ? O3 Cu11 O31 164.02(17) . . ? O19 Cu11 O5 168.81(17) . . ? O3 Cu11 O5 89.58(15) . . ? O31 Cu11 O5 91.36(17) . . ? O19 Cu11 Cu1 111.23(14) . . ? O3 Cu11 Cu1 41.25(12) . . ? O31 Cu11 Cu1 128.58(14) . . ? O5 Cu11 Cu1 57.64(10) . . ? O19 Cu11 Cu5 42.68(14) . . ? O3 Cu11 Cu5 41.29(10) . . ? O31 Cu11 Cu5 129.58(12) . . ? O5 Cu11 Cu5 126.49(10) . . ? Cu1 Cu11 Cu5 69.24(3) . . ? O20 Cu12 O37 96.98(18) . . ? O20 Cu12 O4 79.82(17) . . ? O37 Cu12 O4 165.22(17) . . ? O20 Cu12 O6 168.82(17) . . ? O37 Cu12 O6 92.45(16) . . ? O4 Cu12 O6 89.54(15) . . ? O20 Cu12 Cu2 110.41(14) . . ? O37 Cu12 Cu2 130.30(13) . . ? O4 Cu12 Cu2 40.90(12) . . ? O6 Cu12 Cu2 58.59(10) . . ? O20 Cu12 Cu6 41.06(13) . . ? O37 Cu12 Cu6 132.50(12) . . ? O4 Cu12 Cu6 40.00(10) . . ? O6 Cu12 Cu6 127.82(10) . . ? Cu2 Cu12 Cu6 70.76(3) . . ? O21 Cu13 O34 173.23(18) . . ? O21 Cu13 O23 92.75(19) . . ? O34 Cu13 O23 93.34(18) . . ? O21 Cu13 O33 94.34(18) . . ? O34 Cu13 O33 79.56(17) . . ? O23 Cu13 O33 172.90(18) . . ? O21 Cu13 Cu7 82.76(12) . . ? O34 Cu13 Cu7 100.82(12) . . ? O23 Cu13 Cu7 84.02(12) . . ? O33 Cu13 Cu7 97.22(11) . . ? O21 Cu13 Cu15 133.92(14) . . ? O34 Cu13 Cu15 39.85(12) . . ? O23 Cu13 Cu15 133.18(14) . . ? O33 Cu13 Cu15 39.72(11) . . ? Cu7 Cu13 Cu15 102.55(3) . . ? O28 Cu14 O39 173.41(16) . . ? O28 Cu14 O40 94.20(16) . . ? O39 Cu14 O40 79.34(15) . . ? O28 Cu14 O26 92.19(17) . . ? O39 Cu14 O26 94.29(16) . . ? O40 Cu14 O26 173.57(16) . . ? O28 Cu14 Cu8 84.31(11) . . ? O39 Cu14 Cu8 97.74(10) . . ? O40 Cu14 Cu8 97.75(11) . . ? O26 Cu14 Cu8 82.17(11) . . ? O28 Cu14 Cu16 133.72(13) . . ? O39 Cu14 Cu16 39.84(11) . . ? O40 Cu14 Cu16 39.52(10) . . ? O26 Cu14 Cu16 134.08(12) . . ? Cu8 Cu14 Cu16 98.91(3) . . ? O32 Cu15 O30 89.03(19) . . ? O32 Cu15 O33 173.21(19) . . ? O30 Cu15 O33 96.67(17) . . ? O32 Cu15 O34 95.41(18) . . ? O30 Cu15 O34 174.46(18) . . ? O33 Cu15 O34 78.69(16) . . ? O32 Cu15 O5 96.95(16) . . ? O30 Cu15 O5 95.15(15) . . ? O33 Cu15 O5 86.24(14) . . ? O34 Cu15 O5 87.62(15) . . ? O32 Cu15 Cu13 134.42(14) . . ? O30 Cu15 Cu13 136.05(13) . . ? O33 Cu15 Cu13 39.53(12) . . ? O34 Cu15 Cu13 39.18(12) . . ? O5 Cu15 Cu13 86.81(10) . . ? O38 Cu16 O36 88.31(16) . . ? O38 Cu16 O40 95.91(16) . . ? O36 Cu16 O40 174.59(16) . . ? O38 Cu16 O39 171.90(16) . . ? O36 Cu16 O39 97.21(15) . . ? O40 Cu16 O39 78.25(15) . . ? O38 Cu16 O6 96.35(15) . . ? O36 Cu16 O6 92.50(14) . . ? O40 Cu16 O6 90.39(14) . . ? O39 Cu16 O6 89.36(13) . . ? O38 Cu16 Cu14 134.91(12) . . ? O36 Cu16 Cu14 136.37(12) . . ? O40 Cu16 Cu14 39.11(11) . . ? O39 Cu16 Cu14 39.17(10) . . ? O6 Cu16 Cu14 88.69(9) . . ? Cu3 O1 Cu1 133.8(2) . . ? Cu3 O1 Cu7 117.9(2) . . ? Cu1 O1 Cu7 94.19(16) . . ? Cu3 O1 Cu9 96.35(16) . . ? Cu1 O1 Cu9 96.72(18) . . ? Cu7 O1 Cu9 117.62(18) . . ? Cu8 O2 Cu2 95.46(15) . . ? Cu8 O2 Cu4 115.45(19) . . ? Cu2 O2 Cu4 136.61(19) . . ? Cu8 O2 Cu10 113.79(16) . . ? Cu2 O2 Cu10 97.67(16) . . ? Cu4 O2 Cu10 96.65(15) . . ? Cu1 O3 Cu7 94.79(16) . . ? Cu1 O3 Cu5 117.5(2) . . ? Cu7 O3 Cu5 126.4(2) . . ? Cu1 O3 Cu11 96.82(19) . . ? Cu7 O3 Cu11 121.68(18) . . ? Cu5 O3 Cu11 97.08(16) . . ? Cu2 O4 Cu8 95.51(17) . . ? Cu2 O4 Cu6 124.1(2) . . ? Cu8 O4 Cu6 121.5(2) . . ? Cu2 O4 Cu12 96.83(18) . . ? Cu8 O4 Cu12 118.22(19) . . ? Cu6 O4 Cu12 99.46(17) . . ? Cu11 O5 Cu9 137.3(2) . . ? Cu11 O5 Cu15 89.87(14) . . ? Cu9 O5 Cu15 91.03(13) . . ? Cu11 O5 H5 115.3 . . ? Cu9 O5 H5 105.8 . . ? Cu15 O5 H5 103.9 . . ? Cu10 O6 Cu12 138.3(2) . . ? Cu10 O6 Cu16 90.70(13) . . ? Cu12 O6 Cu16 91.13(13) . . ? Cu10 O6 H6 115.1 . . ? Cu12 O6 H6 106.1 . . ? Cu16 O6 H6 96.1 . . ? Cu3 O7 Cu4 110.06(19) . . ? Cu3 O7 H7 100.2 . . ? Cu4 O7 H7 94.7 . . ? Cu5 O8 Cu6 121.2(3) . . ? Cu5 O8 H8 108.5 . . ? Cu6 O8 H8 92.7 . . ? C6 O9 Cu1 140.3(8) . . ? C6 O10 Cu2 126.2(7) . . ? C1 O11 Cu1 132.1(4) . . ? C1 O12 Cu2 126.9(4) . . ? C16 O13 Cu3 131.1(4) . . ? C16 O14 Cu4 129.4(4) . . ? C11 O15 Cu5 132.0(4) . . ? C11 O16 Cu6 133.6(4) . . ? C65 O17 Cu3 125.3(3) . . ? C65 O17 Cu9 126.6(4) . . ? Cu3 O17 Cu9 98.33(17) . . ? C73 O18 Cu4 125.2(3) . . ? C73 O18 Cu10 127.2(4) . . ? Cu4 O18 Cu10 99.72(16) . . ? C61 O19 Cu11 128.1(5) . . ? C61 O19 Cu5 127.2(4) . . ? Cu11 O19 Cu5 97.3(2) . . ? C69 O20 Cu12 128.9(4) . . ? C69 O20 Cu6 128.2(4) . . ? Cu12 O20 Cu6 99.64(19) . . ? C26 O21 Cu13 125.5(4) . . ? C26 O22 Cu7 127.8(4) . . ? C21 O23 Cu13 123.7(4) . . ? C21 O24 Cu7 130.4(4) . . ? C36 O25 Cu8 128.2(4) . . ? C36 O26 Cu14 125.3(4) . . ? C31 O27 Cu8 131.7(4) . . ? C31 O28 Cu14 121.8(4) . . ? C46 O29 Cu9 130.7(4) . . ? C46 O30 Cu15 126.4(4) . . ? C41 O31 Cu11 132.9(4) . . ? C41 O32 Cu15 124.8(4) . . ? C81 O33 Cu13 121.6(4) . . ? C81 O33 Cu15 123.4(3) . . ? Cu13 O33 Cu15 100.75(17) . . ? C77' O34 C77 15.1(10) . . ? C77' O34 Cu13 126.1(8) . . ? C77 O34 Cu13 114.7(7) . . ? C77' O34 Cu15 116.9(8) . . ? C77 O34 Cu15 131.8(7) . . ? Cu13 O34 Cu15 100.97(17) . . ? C56 O35 Cu10 131.3(4) . . ? C56 O36 Cu16 127.9(3) . . ? C51 O37 Cu12 131.8(4) . . ? C51 O38 Cu16 126.2(4) . . ? C89 O39 Cu14 122.1(3) . . ? C89 O39 Cu16 126.3(3) . . ? Cu14 O39 Cu16 100.99(15) . . ? C85 O40 Cu14 124.7(4) . . ? C85 O40 Cu16 125.2(3) . . ? Cu14 O40 Cu16 101.37(16) . . ? O12 C1 O11 122.6(6) . . ? O12 C1 C2 120.1(6) . . ? O11 C1 C2 117.4(6) . . ? C3' C2 C4 124.4(12) . . ? C3' C2 C4' 107.0(12) . . ? C4 C2 C4' 26.0(10) . . ? C3' C2 C5' 112.8(13) . . ? C4 C2 C5' 82.7(12) . . ? C4' C2 C5' 108.0(13) . . ? C3' C2 C1 111.4(9) . . ? C4 C2 C1 110.9(9) . . ? C4' C2 C1 106.2(10) . . ? C5' C2 C1 111.0(11) . . ? C3' C2 C5 91.1(10) . . ? C4 C2 C5 108.9(10) . . ? C4' C2 C5 132.6(11) . . ? C5' C2 C5 27.3(10) . . ? C1 C2 C5 107.0(8) . . ? C3' C2 C3 20.9(11) . . ? C4 C2 C3 109.6(12) . . ? C4' C2 C3 88.3(12) . . ? C5' C2 C3 129.4(13) . . ? C1 C2 C3 109.3(9) . . ? C5 C2 C3 111.0(11) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C2 C4 H4A 109.5 . . ? C2 C4 H4B 109.5 . . ? H4A C4 H4B 109.5 . . ? C2 C4 H4C 109.5 . . ? H4A C4 H4C 109.5 . . ? H4B C4 H4C 109.5 . . ? C2 C5 H5A 109.5 . . ? C2 C5 H5B 109.5 . . ? H5A C5 H5B 109.5 . . ? C2 C5 H5C 109.5 . . ? H5A C5 H5C 109.5 . . ? H5B C5 H5C 109.5 . . ? C2 C3' H3'A 109.5 . . ? C2 C3' H3'B 109.5 . . ? H3'A C3' H3'B 109.5 . . ? C2 C3' H3'C 109.5 . . ? H3'A C3' H3'C 109.5 . . ? H3'B C3' H3'C 109.5 . . ? C2 C4' H4'A 109.5 . . ? C2 C4' H4'B 109.5 . . ? H4'A C4' H4'B 109.5 . . ? C2 C4' H4'C 109.5 . . ? H4'A C4' H4'C 109.5 . . ? H4'B C4' H4'C 109.5 . . ? C2 C5' H5'A 109.5 . . ? C2 C5' H5'B 109.5 . . ? H5'A C5' H5'B 109.5 . . ? C2 C5' H5'C 109.5 . . ? H5'A C5' H5'C 109.5 . . ? H5'B C5' H5'C 109.5 . . ? O10 C6 O9 120.2(10) . . ? O10 C6 C7 122.5(8) . . ? O9 C6 C7 117.2(8) . . ? C8 C7 C6 114.7(10) . . ? C8 C7 C10 111.7(9) . . ? C6 C7 C10 109.2(8) . . ? C8 C7 C9 105.8(9) . . ? C6 C7 C9 109.8(8) . . ? C10 C7 C9 105.1(10) . . ? C7 C8 H8A 109.5 . . ? C7 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C7 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C7 C9 H9A 109.5 . . ? C7 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C7 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C7 C10 H10A 109.5 . . ? C7 C10 H10B 109.5 . . ? H10A C10 H10B 109.5 . . ? C7 C10 H10C 109.5 . . ? H10A C10 H10C 109.5 . . ? H10B C10 H10C 109.5 . . ? O15 C11 O16 122.8(6) . . ? O15 C11 C12 119.4(6) . . ? O16 C11 C12 117.7(6) . . ? C13' C12 C14' 113.9(16) . . ? C13' C12 C15 134.2(14) . . ? C14' C12 C15 56.8(11) . . ? C13' C12 C11 113.3(12) . . ? C14' C12 C11 115.7(11) . . ? C15 C12 C11 109.8(9) . . ? C13' C12 C13 31.4(11) . . ? C14' C12 C13 133.1(12) . . ? C15 C12 C13 117.5(10) . . ? C11 C12 C13 109.6(7) . . ? C13' C12 C14 73.1(13) . . ? C14' C12 C14 53.1(11) . . ? C15 C12 C14 109.4(10) . . ? C11 C12 C14 105.8(8) . . ? C13 C12 C14 104.0(9) . . ? C13' C12 C15' 116.4(15) . . ? C14' C12 C15' 101.6(15) . . ? C15 C12 C15' 44.9(10) . . ? C11 C12 C15' 93.9(11) . . ? C13 C12 C15' 86.2(11) . . ? C14 C12 C15' 152.8(13) . . ? C12 C13 H13A 109.5 . . ? C12 C13 H13B 109.5 . . ? H13A C13 H13B 109.5 . . ? C12 C13 H13C 109.5 . . ? H13A C13 H13C 109.5 . . ? H13B C13 H13C 109.5 . . ? C12 C14 H14A 109.5 . . ? C12 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C12 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C12 C15 H15A 109.5 . . ? C12 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C12 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C12 C13' H13D 109.5 . . ? C12 C13' H13E 109.5 . . ? H13D C13' H13E 109.5 . . ? C12 C13' H13F 109.5 . . ? H13D C13' H13F 109.5 . . ? H13E C13' H13F 109.5 . . ? C12 C14' H14D 109.5 . . ? C12 C14' H14E 109.5 . . ? H14D C14' H14E 109.5 . . ? C12 C14' H14F 109.5 . . ? H14D C14' H14F 109.5 . . ? H14E C14' H14F 109.5 . . ? C12 C15' H15D 109.5 . . ? C12 C15' H15E 109.5 . . ? H15D C15' H15E 109.5 . . ? C12 C15' H15F 109.5 . . ? H15D C15' H15F 109.5 . . ? H15E C15' H15F 109.5 . . ? O14 C16 O13 126.9(5) . . ? O14 C16 C17 117.0(5) . . ? O13 C16 C17 116.1(5) . . ? C20' C17 C19 64.5(12) . . ? C20' C17 C18' 114.4(14) . . ? C19 C17 C18' 124.9(10) . . ? C20' C17 C16 116.4(12) . . ? C19 C17 C16 114.1(8) . . ? C18' C17 C16 113.7(8) . . ? C20' C17 C18 128.8(13) . . ? C19 C17 C18 113.7(10) . . ? C18' C17 C18 20.9(8) . . ? C16 C17 C18 110.4(8) . . ? C20' C17 C20 41.3(12) . . ? C19 C17 C20 105.6(9) . . ? C18' C17 C20 88.1(10) . . ? C16 C17 C20 103.7(7) . . ? C18 C17 C20 108.7(9) . . ? C20' C17 C19' 104.6(14) . . ? C19 C17 C19' 40.2(8) . . ? C18' C17 C19' 105.5(10) . . ? C16 C17 C19' 100.0(8) . . ? C18 C17 C19' 86.3(9) . . ? C20 C17 C19' 144.9(9) . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C17 C20 H20A 109.5 . . ? C17 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C17 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C17 C18' H18D 109.5 . . ? C17 C18' H18E 109.5 . . ? H18D C18' H18E 109.5 . . ? C17 C18' H18F 109.5 . . ? H18D C18' H18F 109.5 . . ? H18E C18' H18F 109.5 . . ? C17 C19' H19D 109.5 . . ? C17 C19' H19E 109.5 . . ? H19D C19' H19E 109.5 . . ? C17 C19' H19F 109.5 . . ? H19D C19' H19F 109.5 . . ? H19E C19' H19F 109.5 . . ? C17 C20' H20D 109.5 . . ? C17 C20' H20E 109.5 . . ? H20D C20' H20E 109.5 . . ? C17 C20' H20F 109.5 . . ? H20D C20' H20F 109.5 . . ? H20E C20' H20F 109.5 . . ? O23 C21 O24 124.5(7) . . ? O23 C21 C22 118.2(6) . . ? O24 C21 C22 117.2(6) . . ? C24' C22 C25 81.6(12) . . ? C24' C22 C23' 109.2(13) . . ? C25 C22 C23' 119.4(13) . . ? C24' C22 C21 112.7(11) . . ? C25 C22 C21 116.3(10) . . ? C23' C22 C21 113.2(10) . . ? C24' C22 C23 125.7(13) . . ? C25 C22 C23 111.2(12) . . ? C23' C22 C23 18.0(10) . . ? C21 C22 C23 107.7(9) . . ? C24' C22 C24 26.3(10) . . ? C25 C22 C24 107.8(12) . . ? C23' C22 C24 93.6(11) . . ? C21 C22 C24 102.1(9) . . ? C23 C22 C24 111.5(11) . . ? C24' C22 C25' 108.3(11) . . ? C25 C22 C25' 26.8(9) . . ? C23' C22 C25' 109.9(10) . . ? C21 C22 C25' 103.2(8) . . ? C23 C22 C25' 95.7(9) . . ? C24 C22 C25' 134.6(10) . . ? C22 C23 H23A 109.5 . . ? C22 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C22 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C22 C24 H24A 109.5 . . ? C22 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C22 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C22 C23' H23D 109.5 . . ? C22 C23' H23E 109.5 . . ? H23D C23' H23E 109.5 . . ? C22 C23' H23F 109.5 . . ? H23D C23' H23F 109.5 . . ? H23E C23' H23F 109.5 . . ? C22 C24' H24D 109.5 . . ? C22 C24' H24E 109.5 . . ? H24D C24' H24E 109.5 . . ? C22 C24' H24F 109.5 . . ? H24D C24' H24F 109.5 . . ? H24E C24' H24F 109.5 . . ? C22 C25' H25D 109.5 . . ? C22 C25' H25E 109.5 . . ? H25D C25' H25E 109.5 . . ? C22 C25' H25F 109.5 . . ? H25D C25' H25F 109.5 . . ? H25E C25' H25F 109.5 . . ? O22 C26 O21 125.0(6) . . ? O22 C26 C27 117.6(6) . . ? O21 C26 C27 117.4(5) . . ? C28 C27 C30' 85.8(12) . . ? C28 C27 C29 108.7(13) . . ? C30' C27 C29 122.6(10) . . ? C28 C27 C26 110.2(12) . . ? C30' C27 C26 112.9(8) . . ? C29 C27 C26 112.8(8) . . ? C28 C27 C29' 125.1(13) . . ? C30' C27 C29' 109.6(10) . . ? C29 C27 C29' 19.5(9) . . ? C26 C27 C29' 110.7(8) . . ? C28 C27 C28' 18.5(12) . . ? C30' C27 C28' 104.2(10) . . ? C29 C27 C28' 96.9(9) . . ? C26 C27 C28' 103.6(8) . . ? C29' C27 C28' 115.6(10) . . ? C28 C27 C30 109.8(12) . . ? C30' C27 C30 24.6(7) . . ? C29 C27 C30 107.8(10) . . ? C26 C27 C30 107.6(7) . . ? C29' C27 C30 90.8(9) . . ? C28' C27 C30 127.9(10) . . ? C27 C28 H28A 109.5 . . ? C27 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C27 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C27 C29 H29A 109.5 . . ? C27 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C27 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C27 C30 H30A 109.5 . . ? C27 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C27 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C28' H28D 109.5 . . ? C27 C28' H28E 109.5 . . ? H28D C28' H28E 109.5 . . ? C27 C28' H28F 109.5 . . ? H28D C28' H28F 109.5 . . ? H28E C28' H28F 109.5 . . ? C27 C29' H29D 109.5 . . ? C27 C29' H29E 109.5 . . ? H29D C29' H29E 109.5 . . ? C27 C29' H29F 109.5 . . ? H29D C29' H29F 109.5 . . ? H29E C29' H29F 109.5 . . ? C27 C30' H30D 109.5 . . ? C27 C30' H30E 109.5 . . ? H30D C30' H30E 109.5 . . ? C27 C30' H30F 109.5 . . ? H30D C30' H30F 109.5 . . ? H30E C30' H30F 109.5 . . ? O27 C31 O28 125.7(5) . . ? O27 C31 C32 117.7(5) . . ? O28 C31 C32 116.6(6) . . ? C34 C32 C35 111.3(6) . . ? C34 C32 C33 109.4(7) . . ? C35 C32 C33 109.5(7) . . ? C34 C32 C31 111.6(6) . . ? C35 C32 C31 108.7(6) . . ? C33 C32 C31 106.1(6) . . ? C32 C33 H33A 109.5 . . ? C32 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C32 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C32 C34 H34A 109.5 . . ? C32 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C32 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? O25 C36 O26 125.2(5) . . ? O25 C36 C37 117.5(5) . . ? O26 C36 C37 117.3(5) . . ? C40' C37 C38' 104.9(17) . . ? C40' C37 C39 67.7(15) . . ? C38' C37 C39 130.8(11) . . ? C40' C37 C36 112.1(15) . . ? C38' C37 C36 116.0(10) . . ? C39 C37 C36 111.4(6) . . ? C40' C37 C38 128.5(15) . . ? C38' C37 C38 29.6(9) . . ? C39 C37 C38 117.6(8) . . ? C36 C37 C38 111.9(7) . . ? C40' C37 C39' 106.6(17) . . ? C38' C37 C39' 113.1(14) . . ? C39 C37 C39' 39.7(9) . . ? C36 C37 C39' 104.1(11) . . ? C38 C37 C39' 87.2(11) . . ? C40' C37 C40 36.4(14) . . ? C38' C37 C40 77.3(10) . . ? C39 C37 C40 103.6(7) . . ? C36 C37 C40 104.6(6) . . ? C38 C37 C40 106.5(8) . . ? C39' C37 C40 140.4(11) . . ? C37 C38 H38A 109.5 . . ? C37 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C37 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C37 C39 H39A 109.5 . . ? C37 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C37 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C37 C40 H40A 109.5 . . ? C37 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C37 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C37 C38' H38D 109.5 . . ? C37 C38' H38E 109.5 . . ? H38D C38' H38E 109.5 . . ? C37 C38' H38F 109.5 . . ? H38D C38' H38F 109.5 . . ? H38E C38' H38F 109.5 . . ? C37 C39' H39D 109.5 . . ? C37 C39' H39E 109.5 . . ? H39D C39' H39E 109.5 . . ? C37 C39' H39F 109.5 . . ? H39D C39' H39F 109.5 . . ? H39E C39' H39F 109.5 . . ? C37 C40' H40D 109.5 . . ? C37 C40' H40E 109.5 . . ? H40D C40' H40E 109.5 . . ? C37 C40' H40F 109.5 . . ? H40D C40' H40F 109.5 . . ? H40E C40' H40F 109.5 . . ? O31 C41 O32 126.1(6) . . ? O31 C41 C42 117.9(6) . . ? O32 C41 C42 116.0(6) . . ? C45 C42 C43' 97.3(14) . . ? C45 C42 C44 91.2(13) . . ? C43' C42 C44 126.7(12) . . ? C45 C42 C41 114.7(14) . . ? C43' C42 C41 112.5(9) . . ? C44 C42 C41 111.0(8) . . ? C45 C42 C43 118.6(15) . . ? C43' C42 C43 21.9(10) . . ? C44 C42 C43 117.4(12) . . ? C41 C42 C43 104.0(9) . . ? C45 C42 C44' 116.2(14) . . ? C43' C42 C44' 104.3(12) . . ? C44 C42 C44' 30.1(8) . . ? C41 C42 C44' 110.6(9) . . ? C43 C42 C44' 89.6(12) . . ? C45 C42 C45' 15.0(15) . . ? C43' C42 C45' 98.5(10) . . ? C44 C42 C45' 102.1(10) . . ? C41 C42 C45' 100.8(8) . . ? C43 C42 C45' 120.3(11) . . ? C44' C42 C45' 129.5(11) . . ? C42 C43 H43A 109.5 . . ? C42 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C42 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C42 C44 C45 40.5(8) . . ? C42 C44 H44A 109.5 . . ? C45 C44 H44A 148.3 . . ? C42 C44 H44B 109.5 . . ? C45 C44 H44B 80.6 . . ? H44A C44 H44B 109.5 . . ? C42 C44 H44C 109.5 . . ? C45 C44 H44C 94.2 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 C44 48.3(10) . . ? C42 C45 H45A 109.5 . . ? C44 C45 H45A 92.2 . . ? C42 C45 H45B 109.5 . . ? C44 C45 H45B 154.4 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? C44 C45 H45C 74.1 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C42 C43' H43D 109.5 . . ? C42 C43' H43E 109.5 . . ? H43D C43' H43E 109.5 . . ? C42 C43' H43F 109.5 . . ? H43D C43' H43F 109.5 . . ? H43E C43' H43F 109.5 . . ? C42 C44' H44D 109.5 . . ? C42 C44' H44E 109.5 . . ? H44D C44' H44E 109.5 . . ? C42 C44' H44F 109.5 . . ? H44D C44' H44F 109.5 . . ? H44E C44' H44F 109.5 . . ? C42 C45' H45D 109.5 . . ? C42 C45' H45E 109.5 . . ? H45D C45' H45E 109.5 . . ? C42 C45' H45F 109.5 . . ? H45D C45' H45F 109.5 . . ? H45E C45' H45F 109.5 . . ? O30 C46 O29 126.9(6) . . ? O30 C46 C47 116.9(5) . . ? O29 C46 C47 116.1(6) . . ? C49' C47 C48' 115.6(12) . . ? C49' C47 C48 129.1(11) . . ? C48' C47 C48 28.1(9) . . ? C49' C47 C50 63.1(10) . . ? C48' C47 C50 135.0(12) . . ? C48 C47 C50 113.9(12) . . ? C49' C47 C46 113.4(10) . . ? C48' C47 C46 112.6(9) . . ? C48 C47 C46 115.2(8) . . ? C50 C47 C46 107.4(9) . . ? C49' C47 C50' 104.9(12) . . ? C48' C47 C50' 105.2(12) . . ? C48 C47 C50' 77.5(10) . . ? C50 C47 C50' 44.0(9) . . ? C46 C47 C50' 103.7(9) . . ? C49' C47 C49 45.6(9) . . ? C48' C47 C49 82.5(10) . . ? C48 C47 C49 108.5(10) . . ? C50 C47 C49 108.7(10) . . ? C46 C47 C49 102.4(8) . . ? C50' C47 C49 147.2(11) . . ? C47 C48 H48A 109.5 . . ? C47 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C47 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C47 C49 H49A 109.5 . . ? C47 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C47 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C47 C48' H48D 109.5 . . ? C47 C48' H48E 109.5 . . ? H48D C48' H48E 109.5 . . ? C47 C48' H48F 109.5 . . ? H48D C48' H48F 109.5 . . ? H48E C48' H48F 109.5 . . ? C47 C49' H49D 109.5 . . ? C47 C49' H49E 109.5 . . ? H49D C49' H49E 109.5 . . ? C47 C49' H49F 109.5 . . ? H49D C49' H49F 109.5 . . ? H49E C49' H49F 109.5 . . ? C47 C50' H50D 109.5 . . ? C47 C50' H50E 109.5 . . ? H50D C50' H50E 109.5 . . ? C47 C50' H50F 109.5 . . ? H50D C50' H50F 109.5 . . ? H50E C50' H50F 109.5 . . ? O37 C51 O38 126.7(6) . . ? O37 C51 C52 117.8(6) . . ? O38 C51 C52 115.5(6) . . ? C53' C52 C54 127.0(11) . . ? C53' C52 C55 62.6(10) . . ? C54 C52 C55 109.8(12) . . ? C53' C52 C51 116.3(8) . . ? C54 C52 C51 115.6(9) . . ? C55 C52 C51 107.9(10) . . ? C53' C52 C54' 121.7(11) . . ? C54 C52 C54' 29.1(9) . . ? C55 C52 C54' 136.6(13) . . ? C51 C52 C54' 106.5(9) . . ? C53' C52 C53 33.7(8) . . ? C54 C52 C53 118.0(11) . . ? C55 C52 C53 96.3(12) . . ? C51 C52 C53 107.2(8) . . ? C54' C52 C53 98.1(11) . . ? C53' C52 C55' 104.4(11) . . ? C54 C52 C55' 74.0(11) . . ? C55 C52 C55' 44.1(10) . . ? C51 C52 C55' 102.3(9) . . ? C54' C52 C55' 102.9(11) . . ? C53 C52 C55' 136.9(11) . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C52 C55 H55A 109.5 . . ? C52 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C52 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C52 C53' H53D 109.5 . . ? C52 C53' H53E 109.5 . . ? H53D C53' H53E 109.5 . . ? C52 C53' H53F 109.5 . . ? H53D C53' H53F 109.5 . . ? H53E C53' H53F 109.5 . . ? C52 C54' H54D 109.5 . . ? C52 C54' H54E 109.5 . . ? H54D C54' H54E 109.5 . . ? C52 C54' H54F 109.5 . . ? H54D C54' H54F 109.5 . . ? H54E C54' H54F 109.5 . . ? C52 C55' H55D 109.5 . . ? C52 C55' H55E 109.5 . . ? H55D C55' H55E 109.5 . . ? C52 C55' H55F 109.5 . . ? H55D C55' H55F 109.5 . . ? H55E C55' H55F 109.5 . . ? O36 C56 O35 125.9(5) . . ? O36 C56 C57 116.6(5) . . ? O35 C56 C57 117.5(5) . . ? C59' C57 C59 31.0(9) . . ? C59' C57 C60' 129.4(14) . . ? C59 C57 C60' 144.0(13) . . ? C59' C57 C58' 91.8(13) . . ? C59 C57 C58' 61.9(11) . . ? C60' C57 C58' 109.6(14) . . ? C59' C57 C60 89.8(11) . . ? C59 C57 C60 116.4(10) . . ? C60' C57 C60 43.1(10) . . ? C58' C57 C60 136.0(11) . . ? C59' C57 C56 107.3(9) . . ? C59 C57 C56 108.6(8) . . ? C60' C57 C56 107.0(11) . . ? C58' C57 C56 110.3(10) . . ? C60 C57 C56 111.1(7) . . ? C59' C57 C58 128.9(11) . . ? C59 C57 C58 102.3(8) . . ? C60' C57 C58 70.5(11) . . ? C58' C57 C58 41.9(9) . . ? C60 C57 C58 109.2(8) . . ? C56 C57 C58 108.7(6) . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C57 C60 H60A 109.5 . . ? C57 C60 H60B 109.5 . . ? H60A C60 H60B 109.5 . . ? C57 C60 H60C 109.5 . . ? H60A C60 H60C 109.5 . . ? H60B C60 H60C 109.5 . . ? C57 C58' H58D 109.5 . . ? C57 C58' H58E 109.5 . . ? H58D C58' H58E 109.5 . . ? C57 C58' H58F 109.5 . . ? H58D C58' H58F 109.5 . . ? H58E C58' H58F 109.5 . . ? C57 C59' H59D 109.5 . . ? C57 C59' H59E 109.5 . . ? H59D C59' H59E 109.5 . . ? C57 C59' H59F 109.5 . . ? H59D C59' H59F 109.5 . . ? H59E C59' H59F 109.5 . . ? C57 C60' H60D 109.5 . . ? C57 C60' H60E 109.5 . . ? H60D C60' H60E 109.5 . . ? C57 C60' H60F 109.5 . . ? H60D C60' H60F 109.5 . . ? H60E C60' H60F 109.5 . . ? O19 C61 C62 113.5(8) . . ? O19 C61 H61A 108.9 . . ? C62 C61 H61A 108.9 . . ? O19 C61 H61B 108.9 . . ? C62 C61 H61B 108.9 . . ? H61A C61 H61B 107.7 . . ? C63 C62 C61 110.7(8) . . ? C63 C62 H62A 109.5 . . ? C61 C62 H62A 109.5 . . ? C63 C62 H62B 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 108.1 . . ? C62 C63 C64 115(2) . . ? C62 C63 C64' 110.1(12) . . ? C64 C63 C64' 74(2) . . ? C62 C63 H63A 108.5 . . ? C64 C63 H63A 108.5 . . ? C64' C63 H63A 38.5 . . ? C62 C63 H63B 108.5 . . ? C64 C63 H63B 108.5 . . ? C64' C63 H63B 135.5 . . ? H63A C63 H63B 107.5 . . ? C62 C63 H63C 109.7 . . ? C64 C63 H63C 130.7 . . ? C64' C63 H63C 109.7 . . ? H63A C63 H63C 74.6 . . ? H63B C63 H63C 34.7 . . ? C62 C63 H63D 109.7 . . ? C64 C63 H63D 37.1 . . ? C64' C63 H63D 109.7 . . ? H63A C63 H63D 137.8 . . ? H63B C63 H63D 76.5 . . ? H63C C63 H63D 108.2 . . ? C63 C64 H64A 109.5 . . ? C63 C64 H64B 109.5 . . ? H64A C64 H64B 109.5 . . ? C63 C64 H64C 109.5 . . ? H64A C64 H64C 109.5 . . ? H64B C64 H64C 109.5 . . ? C63 C64' H64D 109.5 . . ? C63 C64' H64E 109.5 . . ? H64D C64' H64E 109.5 . . ? C63 C64' H64F 109.5 . . ? H64D C64' H64F 109.5 . . ? H64E C64' H64F 109.5 . . ? O17 C65 C66 111.2(6) . . ? O17 C65 H65A 109.4 . . ? C66 C65 H65A 109.4 . . ? O17 C65 H65B 109.4 . . ? C66 C65 H65B 109.4 . . ? H65A C65 H65B 108.0 . . ? C65 C66 C67 111.9(7) . . ? C65 C66 H66A 109.2 . . ? C67 C66 H66A 109.2 . . ? C65 C66 H66B 109.2 . . ? C67 C66 H66B 109.2 . . ? H66A C66 H66B 107.9 . . ? C68 C67 C66 113.6(7) . . ? C68 C67 H67A 108.8 . . ? C66 C67 H67A 108.8 . . ? C68 C67 H67B 108.8 . . ? C66 C67 H67B 108.8 . . ? H67A C67 H67B 107.7 . . ? C67 C68 H68A 109.5 . . ? C67 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C67 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? O20 C69 C70 111.4(7) . . ? O20 C69 H69A 109.3 . . ? C70 C69 H69A 109.3 . . ? O20 C69 H69B 109.3 . . ? C70 C69 H69B 109.3 . . ? H69A C69 H69B 108.0 . . ? C71 C70 C69 110.8(8) . . ? C71 C70 H70A 109.5 . . ? C69 C70 H70A 109.5 . . ? C71 C70 H70B 109.5 . . ? C69 C70 H70B 109.5 . . ? H70A C70 H70B 108.1 . . ? C70 C71 C72 106.1(10) . . ? C70 C71 H71A 110.5 . . ? C72 C71 H71A 110.5 . . ? C70 C71 H71B 110.5 . . ? C72 C71 H71B 110.5 . . ? H71A C71 H71B 108.7 . . ? C71 C72 H72A 109.5 . . ? C71 C72 H72B 109.5 . . ? H72A C72 H72B 109.5 . . ? C71 C72 H72C 109.5 . . ? H72A C72 H72C 109.5 . . ? H72B C72 H72C 109.5 . . ? O18 C73 C74 112.1(5) . . ? O18 C73 H73A 109.2 . . ? C74 C73 H73A 109.2 . . ? O18 C73 H73B 109.2 . . ? C74 C73 H73B 109.2 . . ? H73A C73 H73B 107.9 . . ? C75 C74 C73 112.8(5) . . ? C75 C74 H74A 109.0 . . ? C73 C74 H74A 109.0 . . ? C75 C74 H74B 109.0 . . ? C73 C74 H74B 109.0 . . ? H74A C74 H74B 107.8 . . ? C74 C75 C76 113.1(7) . . ? C74 C75 H75A 109.0 . . ? C76 C75 H75A 109.0 . . ? C74 C75 H75B 109.0 . . ? C76 C75 H75B 109.0 . . ? H75A C75 H75B 107.8 . . ? C75 C76 H76A 109.5 . . ? C75 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C75 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O34 C77 C78 110.5(11) . . ? O34 C77 H77A 109.6 . . ? C78 C77 H77A 109.6 . . ? O34 C77 H77B 109.6 . . ? C78 C77 H77B 109.6 . . ? H77A C77 H77B 108.1 . . ? C79 C78 C77 118.6(13) . . ? C79 C78 H78A 107.7 . . ? C77 C78 H78A 107.7 . . ? C79 C78 H78B 107.7 . . ? C77 C78 H78B 107.7 . . ? H78A C78 H78B 107.1 . . ? C78 C79 C80 113.1(14) . . ? C78 C79 H79A 109.0 . . ? C80 C79 H79A 109.0 . . ? C78 C79 H79B 109.0 . . ? C80 C79 H79B 109.0 . . ? H79A C79 H79B 107.8 . . ? C79 C80 H80A 109.5 . . ? C79 C80 H80B 109.5 . . ? H80A C80 H80B 109.5 . . ? C79 C80 H80C 109.5 . . ? H80A C80 H80C 109.5 . . ? H80B C80 H80C 109.5 . . ? O34 C77' C78' 114.2(12) . . ? O34 C77' H77C 108.7 . . ? C78' C77' H77C 108.7 . . ? O34 C77' H77D 108.7 . . ? C78' C77' H77D 108.7 . . ? H77C C77' H77D 107.6 . . ? C79' C78' C77' 114.2(13) . . ? C79' C78' H78C 108.7 . . ? C77' C78' H78C 108.7 . . ? C79' C78' H78D 108.7 . . ? C77' C78' H78D 108.7 . . ? H78C C78' H78D 107.6 . . ? C80' C79' C78' 114.9(19) . . ? C80' C79' H79C 108.5 . . ? C78' C79' H79C 108.5 . . ? C80' C79' H79D 108.5 . . ? C78' C79' H79D 108.5 . . ? H79C C79' H79D 107.5 . . ? C79' C80' H80D 109.5 . . ? C79' C80' H80E 109.5 . . ? H80D C80' H80E 109.5 . . ? C79' C80' H80F 109.5 . . ? H80D C80' H80F 109.5 . . ? H80E C80' H80F 109.5 . . ? O33 C81 C82 112.1(5) . . ? O33 C81 H81A 109.2 . . ? C82 C81 H81A 109.2 . . ? O33 C81 H81B 109.2 . . ? C82 C81 H81B 109.2 . . ? H81A C81 H81B 107.9 . . ? C81 C82 C83 112.3(5) . . ? C81 C82 H82A 109.1 . . ? C83 C82 H82A 109.1 . . ? C81 C82 H82B 109.1 . . ? C83 C82 H82B 109.1 . . ? H82A C82 H82B 107.9 . . ? C84 C83 C82 113.8(6) . . ? C84 C83 H83A 108.8 . . ? C82 C83 H83A 108.8 . . ? C84 C83 H83B 108.8 . . ? C82 C83 H83B 108.8 . . ? H83A C83 H83B 107.7 . . ? C83 C84 H84A 109.5 . . ? C83 C84 H84B 109.5 . . ? H84A C84 H84B 109.5 . . ? C83 C84 H84C 109.5 . . ? H84A C84 H84C 109.5 . . ? H84B C84 H84C 109.5 . . ? O40 C85 C86 112.5(5) . . ? O40 C85 H85A 109.1 . . ? C86 C85 H85A 109.1 . . ? O40 C85 H85B 109.1 . . ? C86 C85 H85B 109.1 . . ? H85A C85 H85B 107.8 . . ? C85 C86 C87 110.9(6) . . ? C85 C86 H86A 109.5 . . ? C87 C86 H86A 109.5 . . ? C85 C86 H86B 109.5 . . ? C87 C86 H86B 109.5 . . ? H86A C86 H86B 108.1 . . ? C88 C87 C86 112.3(9) . . ? C88 C87 H87A 109.1 . . ? C86 C87 H87A 109.1 . . ? C88 C87 H87B 109.1 . . ? C86 C87 H87B 109.1 . . ? H87A C87 H87B 107.9 . . ? C87 C88 H88A 109.5 . . ? C87 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C87 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? O39 C89 C90 112.9(5) . . ? O39 C89 H89A 109.0 . . ? C90 C89 H89A 109.0 . . ? O39 C89 H89B 109.0 . . ? C90 C89 H89B 109.0 . . ? H89A C89 H89B 107.8 . . ? C89 C90 C91 118.4(6) . . ? C89 C90 H90A 107.7 . . ? C91 C90 H90A 107.7 . . ? C89 C90 H90B 107.7 . . ? C91 C90 H90B 107.7 . . ? H90A C90 H90B 107.1 . . ? C90 C91 C92 114.8(7) . . ? C90 C91 H91A 108.6 . . ? C92 C91 H91A 108.6 . . ? C90 C91 H91B 108.6 . . ? C92 C91 H91B 108.6 . . ? H91A C91 H91B 107.5 . . ? C91 C92 H92A 109.5 . . ? C91 C92 H92B 109.5 . . ? H92A C92 H92B 109.5 . . ? C91 C92 H92C 109.5 . . ? H92A C92 H92C 109.5 . . ? H92B C92 H92C 109.5 . . ? C93 O41 H41 109.5 . . ? C94 C93 O41 117.1(8) . . ? C94 C93 H93A 108.0 . . ? O41 C93 H93A 108.0 . . ? C94 C93 H93B 108.0 . . ? O41 C93 H93B 108.0 . . ? H93A C93 H93B 107.3 . . ? C93 C94 C95 114.3(8) . . ? C93 C94 H94A 108.7 . . ? C95 C94 H94A 108.7 . . ? C93 C94 H94B 108.7 . . ? C95 C94 H94B 108.7 . . ? H94A C94 H94B 107.6 . . ? C96 C95 C94 118.3(10) . . ? C96 C95 H95A 107.7 . . ? C94 C95 H95A 107.7 . . ? C96 C95 H95B 107.7 . . ? C94 C95 H95B 107.7 . . ? H95A C95 H95B 107.1 . . ? C95 C96 H96A 109.5 . . ? C95 C96 H96B 109.5 . . ? H96A C96 H96B 109.5 . . ? C95 C96 H96C 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.978 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.978 _refine_diff_density_max 2.682 _refine_diff_density_min -1.837 _refine_diff_density_rms 0.114