# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers # This journal is © The Partner Organisations 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_1_sq_d _audit_creation_date 2013-09-20 _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C126 H72 N42 O27 Zn9, C3 H7 N O' _chemical_formula_sum 'C129 H79 N43 O28 Zn9' _chemical_formula_weight 3267.68 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 19.801(7) _cell_length_b 20.162(7) _cell_length_c 27.225(9) _cell_angle_alpha 97.544(5) _cell_angle_beta 100.609(5) _cell_angle_gamma 111.627(5) _cell_volume 9692(6) _cell_formula_units_Z 2 _cell_measurement_reflns_used 6426 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 18.5137 _cell_measurement_theta_min 2.2195 _exptl_absorpt_coefficient_mu 1.156 _exptl_absorpt_correction_T_max 0.8017 _exptl_absorpt_correction_T_min 0.8017 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.120 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 3296 _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.2 _exptl_crystal_size_min 0.2 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0615 _diffrn_reflns_av_unetI/netI 0.0985 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 56718 _diffrn_reflns_theta_full 22.62 _diffrn_reflns_theta_max 22.62 _diffrn_reflns_theta_min 1.14 _diffrn_ambient_temperature 110.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker SMART APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _reflns_number_gt 14669 _reflns_number_total 25509 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 1.435 _refine_diff_density_min -0.438 _refine_diff_density_rms 0.075 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 1882 _refine_ls_number_reflns 25509 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0836 _refine_ls_R_factor_gt 0.0492 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0420P)^2^+0.1000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1221 _refine_ls_wR_factor_ref 0.1321 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H,H) groups At 1.5 times of: All C(H,H,H) groups 2.a Me refined with riding coordinates: C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,H3SC) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15), C16(H16), C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31), C36(H36), C37(H37), C39(H39), C40(H40), C43(H43), C44(H44), C46(H46), C47(H47), C51(H51), C52(H52), C54(H54), C55(H55), C60(H60), C61(H61), C63(H63), C64(H64), C67(H67), C68(H68), C70(H70), C71(H71), C75(H75), C76(H76), C78(H78), C79(H79), C84(H84), C85(H85), C87(H87), C88(H88), C91(H91), C92(H92), C94(H94), C95(H95), C100(H100), C103(H103), C105(H105), C109(H109), C110(H110), C114(H114), C115(H115), C118(H118), C120(H120), C124(H124), C125(H125), C127(H127), C13(H13), C1S(H1S) 2.c X=CH2 refined with riding coordinates: N104(H10A,H10B), N109(H10C,H10D), N114(H11A,H11B), N119(H11C,H11D), N124(H12A, H12B), N125(H12C,H12D) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 Zn1 Zn 0.55489(4) 0.26488(4) 0.88037(3) 0.0470(2) Uani 1 1 d . . . Zn2 Zn 1.06265(4) 0.66882(3) 1.19364(3) 0.0514(2) Uani 1 1 d . . . Zn3 Zn 0.47331(4) -0.03612(4) 0.67530(3) 0.0507(2) Uani 1 1 d . . . Zn4 Zn 1.16166(4) 0.76243(4) 1.57125(3) 0.0579(2) Uani 1 1 d . . . Zn5 Zn 1.04032(4) 0.89018(4) 1.34986(3) 0.0577(2) Uani 1 1 d . . . Zn6 Zn 0.70354(4) 0.36791(4) 1.09631(3) 0.0539(2) Uani 1 1 d . . . Zn7 Zn 0.45359(4) 0.11128(4) 0.66828(3) 0.0512(2) Uani 1 1 d . . . Zn8 Zn 0.86140(4) 0.35883(4) 1.10011(3) 0.0555(2) Uani 1 1 d . . . Zn9 Zn 0.93285(4) 0.78222(4) 1.40667(3) 0.0573(2) Uani 1 1 d . . . O1 O 0.5513(2) 0.3382(2) 0.83862(15) 0.0557(11) Uani 1 1 d . . . O2 O 0.6388(2) 0.3079(2) 0.81466(17) 0.0746(14) Uani 1 1 d . . . O3 O 0.4610(3) 0.8499(3) 0.6865(2) 0.0940(17) Uani 1 1 d . . . O4 O 0.5436(3) 0.9192(3) 0.6532(2) 0.0962(18) Uani 1 1 d . . . O5 O 1.0727(3) 0.7502(3) 0.5976(2) 0.0929(18) Uani 1 1 d . . . O6 O 1.0352(4) 0.6359(4) 0.5635(3) 0.159(3) Uani 1 1 d . . . O7 O 1.1455(3) 0.9429(2) 1.30174(19) 0.0894(16) Uani 1 1 d . . . O8 O 1.0578(3) 0.9750(2) 1.32014(18) 0.0798(15) Uani 1 1 d . . . O9 O 1.0883(4) 1.5823(4) 1.2468(3) 0.149(3) Uani 1 1 d . . . O10 O 1.1268(3) 1.6148(3) 1.1788(3) 0.114(2) Uani 1 1 d . . . O11 O 1.5872(3) 1.3961(3) 1.0723(2) 0.0855(16) Uani 1 1 d . . . O12 O 1.6138(3) 1.3240(3) 1.12013(18) 0.0789(15) Uani 1 1 d . . . O13 O 0.4759(2) 0.2605(2) 0.91745(15) 0.0560(11) Uani 1 1 d . . . O14 O 0.5076(3) 0.1741(2) 0.94289(18) 0.0775(14) Uani 1 1 d . . . O15 O -0.0098(3) 0.3840(3) 1.08519(19) 0.0826(15) Uani 1 1 d . . . O16 O -0.0791(3) 0.3046(3) 1.12292(17) 0.0769(14) Uani 1 1 d . . . O19 O 0.8439(3) 0.7614(3) 1.4327(2) 0.0909(17) Uani 1 1 d . . . O20 O 0.8849(3) 0.6787(3) 1.4545(2) 0.105(2) Uani 1 1 d . . . O21 O 0.2664(4) 0.7586(4) 1.5286(3) 0.142(3) Uani 1 1 d . . . O22 O 0.2121(3) 0.6938(3) 1.5776(3) 0.122(3) Uani 1 1 d . . . O25 O 0.9489(2) 0.8715(2) 1.37746(16) 0.0710(13) Uani 1 1 d . . . O18 O 0.1594(3) -0.2235(2) 1.19288(18) 0.0828(16) Uani 1 1 d . . . O17 O 0.0424(3) -0.2500(3) 1.1558(2) 0.0914(17) Uani 1 1 d . . . O28 O 0.7711(2) 0.3234(2) 1.12821(15) 0.0591(11) Uani 1 1 d . . . O29 O 0.5062(2) 0.05205(18) 0.64476(14) 0.0498(10) Uani 1 1 d . . . N129 N 0.2392(3) -0.1463(2) 0.6229(2) 0.0573(14) Uani 1 1 d . . . N1 N 0.7249(2) 0.5668(2) 0.67073(17) 0.0422(12) Uani 1 1 d . . . N2 N 0.6323(2) 0.6044(2) 0.69062(17) 0.0439(12) Uani 1 1 d . . . N3 N 0.7204(3) 0.6755(2) 0.65008(17) 0.0461(12) Uani 1 1 d . . . N4 N 1.1928(2) 1.2873(2) 1.21863(18) 0.0467(13) Uani 1 1 d . . . N5 N 1.2805(3) 1.2423(2) 1.19466(18) 0.0496(13) Uani 1 1 d . . . N6 N 1.2751(3) 1.3499(2) 1.17164(19) 0.0519(13) Uani 1 1 d . . . N7 N 0.2059(3) 0.1815(2) 1.06096(19) 0.0552(14) Uani 1 1 d . . . N8 N 0.1355(3) 0.0989(2) 1.10526(18) 0.0508(13) Uani 1 1 d . . . N9 N 0.2388(3) 0.0843(2) 1.08074(19) 0.0522(14) Uani 1 1 d . . . N10 N 0.5397(3) 0.6207(2) 1.53961(17) 0.0439(12) Uani 1 1 d . . . N11 N 0.4716(2) 0.5306(2) 1.58106(17) 0.0450(12) Uani 1 1 d . . . N12 N 0.5802(3) 0.5272(2) 1.55728(17) 0.0454(12) Uani 1 1 d . . . N100 N 1.1288(3) 0.7982(3) 1.5088(2) 0.0577(14) Uani 1 1 d . . . N101 N 1.0378(3) 0.8073(2) 1.44855(18) 0.0493(13) Uani 1 1 d . . . N102 N 1.1204(3) 0.9019(3) 1.4127(2) 0.0606(15) Uani 1 1 d . . . N103 N 1.2509(3) 0.9444(3) 1.4537(2) 0.0784(18) Uani 1 1 d . . . N104 N 1.2951(3) 0.8986(3) 1.5182(2) 0.092(2) Uani 1 1 d . . . H10A H 1.3407 0.9294 1.5191 0.110 Uiso 1 1 calc R . . H10B H 1.2886 0.8687 1.5395 0.110 Uiso 1 1 calc R . . N105 N 1.0179(3) 0.7896(2) 1.30998(19) 0.0517(13) Uani 1 1 d . . . N106 N 1.0340(3) 0.7035(3) 1.25736(19) 0.0550(14) Uani 1 1 d . . . N107 N 0.9208(3) 0.7086(3) 1.34401(19) 0.0621(15) Uani 1 1 d . . . N108 N 0.8850(4) 0.5824(3) 1.3090(3) 0.097(2) Uani 1 1 d . . . N109 N 0.9472(4) 0.5397(3) 1.2581(2) 0.114(3) Uani 1 1 d . . . H10C H 0.9209 0.4951 1.2609 0.136 Uiso 1 1 calc R . . H10D H 0.9806 0.5471 1.2398 0.136 Uiso 1 1 calc R . . N110 N 0.9632(3) 0.5862(2) 1.15052(19) 0.0529(14) Uani 1 1 d . . . N111 N 0.8879(3) 0.4659(2) 1.12178(18) 0.0492(13) Uani 1 1 d . . . N112 N 0.7680(3) 0.4750(3) 1.1235(2) 0.0592(14) Uani 1 1 d . . . N113 N 0.7792(3) 0.5974(3) 1.1517(3) 0.084(2) Uani 1 1 d . . . N114 N 0.8912(3) 0.6968(3) 1.1708(3) 0.101(2) Uani 1 1 d . . . H11A H 0.8671 0.7248 1.1765 0.121 Uiso 1 1 calc R . . H11B H 0.9400 0.7165 1.1744 0.121 Uiso 1 1 calc R . . N115 N 0.6994(3) 0.3384(2) 1.02235(18) 0.0499(13) Uani 1 1 d . . . N116 N 0.6483(3) 0.3030(3) 0.93714(19) 0.0526(13) Uani 1 1 d . . . N117 N 0.8139(3) 0.3185(3) 1.02331(19) 0.0593(14) Uani 1 1 d . . . N118 N 0.8219(3) 0.2715(3) 0.9402(2) 0.0681(16) Uani 1 1 d . . . N119 N 0.7371(3) 0.2564(3) 0.8661(2) 0.0638(15) Uani 1 1 d . . . H11C H 0.7654 0.2429 0.8491 0.077 Uiso 1 1 calc R . . H11D H 0.6953 0.2577 0.8494 0.077 Uiso 1 1 calc R . . N120 N 0.5203(3) 0.1718(2) 0.82739(19) 0.0489(13) Uani 1 1 d . . . N121 N 0.4818(3) 0.1164(2) 0.74353(18) 0.0483(13) Uani 1 1 d . . . N122 N 0.5161(3) 0.0143(3) 0.75061(19) 0.0581(14) Uani 1 1 d . . . N123 N 0.5778(3) 0.0173(3) 0.8362(2) 0.0703(16) Uani 1 1 d . . . N124 N 0.5914(3) 0.1033(3) 0.9055(2) 0.0718(17) Uani 1 1 d . . . H12A H 0.6127 0.0816 0.9253 0.086 Uiso 1 1 calc R . . H12B H 0.5856 0.1424 0.9190 0.086 Uiso 1 1 calc R . . N125 N 0.1177(3) -0.0847(3) 0.6022(2) 0.089(2) Uani 1 1 d . . . H12C H 0.0858 -0.0639 0.5972 0.107 Uiso 1 1 calc R . . H12D H 0.1010 -0.1323 0.5998 0.107 Uiso 1 1 calc R . . N126 N 0.2180(4) 0.0290(3) 0.6172(2) 0.0780(18) Uani 1 1 d . . . N127 N 0.3447(3) 0.0450(2) 0.64352(19) 0.0563(14) Uani 1 1 d . . . N128 N 0.3614(2) -0.0671(3) 0.65136(18) 0.0477(13) Uani 1 1 d . . . C1 C 0.5994(4) 0.3428(3) 0.8125(2) 0.0527(17) Uani 1 1 d . . . C2 C 0.6090(3) 0.3956(3) 0.7768(2) 0.0452(15) Uani 1 1 d . . . C3 C 0.5779(3) 0.4462(3) 0.7785(2) 0.0523(17) Uani 1 1 d . . . H3 H 0.5451 0.4455 0.8001 0.063 Uiso 1 1 calc R . . C4 C 0.5940(3) 0.4978(3) 0.7492(2) 0.0525(17) Uani 1 1 d . . . H4 H 0.5721 0.5325 0.7505 0.063 Uiso 1 1 calc R . . C5 C 0.6426(3) 0.4997(3) 0.7175(2) 0.0410(14) Uani 1 1 d . . . C6 C 0.6713(3) 0.4465(3) 0.7139(2) 0.0447(15) Uani 1 1 d . . . H6 H 0.7027 0.4457 0.6915 0.054 Uiso 1 1 calc R . . C7 C 0.6536(3) 0.3948(3) 0.7434(2) 0.0512(16) Uani 1 1 d . . . H7 H 0.6725 0.3578 0.7406 0.061 Uiso 1 1 calc R . . C8 C 0.6676(3) 0.5603(3) 0.6914(2) 0.0431(15) Uani 1 1 d . . . C9 C 0.6609(3) 0.6616(3) 0.6696(2) 0.0418(14) Uani 1 1 d . . . C10 C 0.7516(3) 0.6272(3) 0.6528(2) 0.0410(14) Uani 1 1 d . . . C11 C 0.6229(3) 0.7128(3) 0.6677(2) 0.0442(15) Uani 1 1 d . . . C12 C 0.5639(4) 0.7025(3) 0.6902(2) 0.0643(19) Uani 1 1 d . . . H12 H 0.5470 0.6622 0.7060 0.077 Uiso 1 1 calc R . . C14 C 0.5521(4) 0.8090(4) 0.6676(3) 0.0604(18) Uani 1 1 d . . . C15 C 0.6102(4) 0.8180(3) 0.6449(3) 0.072(2) Uani 1 1 d . . . H15 H 0.6267 0.8584 0.6291 0.086 Uiso 1 1 calc R . . C16 C 0.6457(3) 0.7700(3) 0.6443(2) 0.0614(19) Uani 1 1 d . . . H16 H 0.6853 0.7770 0.6277 0.074 Uiso 1 1 calc R . . C17 C 0.5166(5) 0.8625(5) 0.6688(3) 0.079(2) Uani 1 1 d . . . C18 C 0.8203(3) 0.6419(3) 0.6352(2) 0.0455(15) Uani 1 1 d . . . C19 C 0.8602(3) 0.7106(3) 0.6267(2) 0.0616(18) Uani 1 1 d . . . H19 H 0.8418 0.7478 0.6306 0.074 Uiso 1 1 calc R . . C20 C 0.9277(4) 0.7244(4) 0.6124(3) 0.074(2) Uani 1 1 d . . . H20 H 0.9552 0.7718 0.6075 0.088 Uiso 1 1 calc R . . C21 C 0.9551(4) 0.6721(4) 0.6054(3) 0.0649(19) Uani 1 1 d . . . C22 C 0.9143(4) 0.6038(4) 0.6136(3) 0.090(3) Uani 1 1 d . . . H22 H 0.9323 0.5663 0.6091 0.108 Uiso 1 1 calc R . . C23 C 0.8484(4) 0.5896(3) 0.6281(3) 0.069(2) Uani 1 1 d . . . H23 H 0.8215 0.5423 0.6333 0.083 Uiso 1 1 calc R . . C24 C 1.0271(5) 0.6880(6) 0.5888(4) 0.091(3) Uani 1 1 d . . . C25 C 1.1137(4) 0.9845(4) 1.3009(3) 0.067(2) Uani 1 1 d . . . C26 C 1.1405(4) 1.0511(3) 1.2788(2) 0.0547(17) Uani 1 1 d . . . C27 C 1.1056(4) 1.0994(3) 1.2786(2) 0.0663(19) Uani 1 1 d . . . H27 H 1.0628 1.0905 1.2920 0.080 Uiso 1 1 calc R . . C28 C 1.1336(4) 1.1603(3) 1.2588(2) 0.0619(18) Uani 1 1 d . . . H28 H 1.1105 1.1940 1.2593 0.074 Uiso 1 1 calc R . . C29 C 1.1941(3) 1.1733(3) 1.2384(2) 0.0471(15) Uani 1 1 d . . . C30 C 1.2289(3) 1.1257(3) 1.2396(2) 0.0603(18) Uani 1 1 d . . . H30 H 1.2723 1.1352 1.2268 0.072 Uiso 1 1 calc R . . C31 C 1.2016(4) 1.0646(3) 1.2590(2) 0.0644(19) Uani 1 1 d . . . H31 H 1.2253 1.0314 1.2587 0.077 Uiso 1 1 calc R . . C32 C 1.2239(3) 1.2381(3) 1.2157(2) 0.0419(14) Uani 1 1 d . . . C33 C 1.2200(3) 1.3423(3) 1.1958(2) 0.0421(15) Uani 1 1 d . . . C34 C 1.3059(3) 1.3006(3) 1.1745(2) 0.0487(16) Uani 1 1 d . . . C35 C 1.1906(3) 1.3979(3) 1.1963(2) 0.0439(15) Uani 1 1 d . . . C36 C 1.1438(3) 1.4027(3) 1.2276(2) 0.0542(17) Uani 1 1 d . . . H36 H 1.1268 1.3655 1.2461 0.065 Uiso 1 1 calc R . . C37 C 1.1215(3) 1.4595(3) 1.2327(3) 0.067(2) Uani 1 1 d . . . H37 H 1.0917 1.4628 1.2558 0.081 Uiso 1 1 calc R . . C38 C 1.1423(4) 1.5115(4) 1.2044(3) 0.068(2) Uani 1 1 d . . . C39 C 1.1857(4) 1.5062(3) 1.1708(3) 0.073(2) Uani 1 1 d . . . H39 H 1.1981 1.5411 1.1501 0.088 Uiso 1 1 calc R . . C40 C 1.2116(3) 1.4503(3) 1.1670(3) 0.0625(18) Uani 1 1 d . . . H40 H 1.2428 1.4480 1.1447 0.075 Uiso 1 1 calc R . . C41 C 1.1180(4) 1.5764(4) 1.2122(5) 0.093(3) Uani 1 1 d . . . C42 C 1.3715(3) 1.3116(3) 1.1529(2) 0.0496(16) Uani 1 1 d . . . C43 C 1.3967(4) 1.3673(3) 1.1272(3) 0.067(2) Uani 1 1 d . . . H43 H 1.3703 1.3978 1.1221 0.080 Uiso 1 1 calc R . . C44 C 1.4587(4) 1.3786(4) 1.1094(3) 0.074(2) Uani 1 1 d . . . H44 H 1.4745 1.4158 1.0908 0.089 Uiso 1 1 calc R . . C45 C 1.4992(3) 1.3360(4) 1.1182(2) 0.0583(18) Uani 1 1 d . . . C46 C 1.4743(4) 1.2810(4) 1.1428(3) 0.072(2) Uani 1 1 d . . . H46 H 1.5012 1.2511 1.1482 0.087 Uiso 1 1 calc R . . C47 C 1.4106(3) 1.2680(3) 1.1601(2) 0.0633(19) Uani 1 1 d . . . H47 H 1.3936 1.2289 1.1770 0.076 Uiso 1 1 calc R . . C48 C 1.5718(4) 1.3526(4) 1.1019(3) 0.071(2) Uani 1 1 d . . . C49 C 0.4693(4) 0.2106(4) 0.9427(3) 0.0603(18) Uani 1 1 d . . . C50 C 0.4127(3) 0.1958(3) 0.9735(2) 0.0543(17) Uani 1 1 d . . . C51 C 0.3713(4) 0.2363(4) 0.9783(3) 0.069(2) Uani 1 1 d . . . H51 H 0.3785 0.2760 0.9616 0.083 Uiso 1 1 calc R . . C52 C 0.3187(4) 0.2200(3) 1.0072(3) 0.072(2) Uani 1 1 d . . . H52 H 0.2905 0.2489 1.0101 0.086 Uiso 1 1 calc R . . C53 C 0.3069(3) 0.1631(3) 1.0317(2) 0.0522(17) Uani 1 1 d . . . C54 C 0.3484(4) 0.1233(3) 1.0273(3) 0.077(2) Uani 1 1 d . . . H54 H 0.3414 0.0839 1.0442 0.093 Uiso 1 1 calc R . . C55 C 0.4007(4) 0.1392(4) 0.9988(3) 0.083(2) Uani 1 1 d . . . H55 H 0.4291 0.1104 0.9965 0.099 Uiso 1 1 calc R . . C56 C 0.2469(3) 0.1410(3) 1.0594(2) 0.0504(16) Uani 1 1 d . . . C57 C 0.1518(3) 0.1576(3) 1.0858(2) 0.0477(16) Uani 1 1 d . . . C58 C 0.1809(3) 0.0650(3) 1.1024(2) 0.0538(17) Uani 1 1 d . . . C59 C 0.1070(3) 0.2010(3) 1.0904(2) 0.0500(16) Uani 1 1 d . . . C60 C 0.1203(4) 0.2632(3) 1.0692(3) 0.073(2) Uani 1 1 d . . . H60 H 0.1587 0.2776 1.0516 0.087 Uiso 1 1 calc R . . C61 C 0.0783(4) 0.3028(3) 1.0738(3) 0.067(2) Uani 1 1 d . . . H61 H 0.0866 0.3436 1.0582 0.080 Uiso 1 1 calc R . . C62 C 0.0240(3) 0.2851(3) 1.1008(2) 0.0555(17) Uani 1 1 d . . . C63 C 0.0104(3) 0.2236(3) 1.1229(2) 0.0588(18) Uani 1 1 d . . . H63 H -0.0272 0.2102 1.1412 0.071 Uiso 1 1 calc R . . C64 C 0.0522(3) 0.1836(3) 1.1174(2) 0.0558(17) Uani 1 1 d . . . H64 H 0.0435 0.1424 1.1327 0.067 Uiso 1 1 calc R . . C65 C -0.0235(4) 0.3280(4) 1.1038(3) 0.0632(19) Uani 1 1 d . . . C66 C 0.1660(3) -0.0024(3) 1.1224(2) 0.0494(16) Uani 1 1 d . . . C67 C 0.0961(4) -0.0392(4) 1.1290(3) 0.086(3) Uani 1 1 d . . . H67 H 0.0591 -0.0197 1.1232 0.103 Uiso 1 1 calc R . . C68 C 0.0796(4) -0.1052(4) 1.1443(3) 0.094(3) Uani 1 1 d . . . H68 H 0.0307 -0.1308 1.1484 0.113 Uiso 1 1 calc R . . C69 C 0.1312(4) -0.1339(3) 1.1536(2) 0.0551(17) Uani 1 1 d . . . C70 C 0.2028(4) -0.0948(3) 1.1493(2) 0.0588(18) Uani 1 1 d . . . H70 H 0.2411 -0.1120 1.1580 0.071 Uiso 1 1 calc R . . C71 C 0.2182(3) -0.0308(3) 1.1326(2) 0.0594(18) Uani 1 1 d . . . H71 H 0.2669 -0.0056 1.1280 0.071 Uiso 1 1 calc R . . C72 C 0.1104(5) -0.2065(4) 1.1685(3) 0.069(2) Uani 1 1 d . . . C73 C 0.8386(5) 0.7067(5) 1.4529(3) 0.082(2) Uani 1 1 d . . . C74 C 0.7711(4) 0.6744(4) 1.4749(2) 0.0627(19) Uani 1 1 d . . . C75 C 0.7209(4) 0.7052(4) 1.4743(3) 0.073(2) Uani 1 1 d . . . H75 H 0.7276 0.7461 1.4590 0.088 Uiso 1 1 calc R . . C76 C 0.6598(4) 0.6788(3) 1.4953(2) 0.0637(19) Uani 1 1 d . . . H76 H 0.6255 0.7017 1.4951 0.076 Uiso 1 1 calc R . . C77 C 0.6506(3) 0.6182(3) 1.5165(2) 0.0480(16) Uani 1 1 d . . . C78 C 0.7015(3) 0.5865(3) 1.5160(2) 0.0573(17) Uani 1 1 d . . . H78 H 0.6957 0.5451 1.5306 0.069 Uiso 1 1 calc R . . C79 C 0.7613(4) 0.6149(4) 1.4942(3) 0.070(2) Uani 1 1 d . . . H79 H 0.7953 0.5920 1.4930 0.083 Uiso 1 1 calc R . . C80 C 0.5862(3) 0.5876(3) 1.5394(2) 0.0438(15) Uani 1 1 d . . . C81 C 0.4820(3) 0.5891(3) 1.5603(2) 0.0428(15) Uani 1 1 d . . . C82 C 0.5204(3) 0.5017(3) 1.5778(2) 0.0440(15) Uani 1 1 d . . . C83 C 0.5089(3) 0.4345(3) 1.5988(2) 0.0486(16) Uani 1 1 d . . . C84 C 0.4569(4) 0.4131(3) 1.6269(2) 0.0650(19) Uani 1 1 d . . . H84 H 0.4293 0.4416 1.6334 0.078 Uiso 1 1 calc R . . C85 C 0.4446(4) 0.3517(4) 1.6453(3) 0.074(2) Uani 1 1 d . . . H85 H 0.4090 0.3379 1.6652 0.089 Uiso 1 1 calc R . . C86 C 0.4828(4) 0.3094(3) 1.6357(2) 0.0596(18) Uani 1 1 d . . . C87 C 0.5353(4) 0.3288(3) 1.6085(2) 0.0635(19) Uani 1 1 d . . . H87 H 0.5622 0.2994 1.6021 0.076 Uiso 1 1 calc R . . C88 C 0.5492(4) 0.3937(3) 1.5898(2) 0.0607(18) Uani 1 1 d . . . H88 H 0.5862 0.4088 1.5711 0.073 Uiso 1 1 calc R . . C90 C 0.4252(3) 0.6217(3) 1.5602(2) 0.0521(16) Uani 1 1 d . . . C91 C 0.4338(4) 0.6840(4) 1.5419(3) 0.079(2) Uani 1 1 d . . . H91 H 0.4768 0.7075 1.5298 0.095 Uiso 1 1 calc R . . C92 C 0.3813(5) 0.7115(4) 1.5411(3) 0.098(3) Uani 1 1 d . . . H92 H 0.3881 0.7544 1.5281 0.118 Uiso 1 1 calc R . . C93 C 0.3198(4) 0.6808(4) 1.5578(3) 0.078(2) Uani 1 1 d . . . C94 C 0.3130(4) 0.6222(5) 1.5787(3) 0.108(3) Uani 1 1 d . . . H94 H 0.2715 0.6021 1.5929 0.130 Uiso 1 1 calc R . . C95 C 0.3649(4) 0.5900(4) 1.5802(3) 0.088(3) Uani 1 1 d . . . H95 H 0.3588 0.5481 1.5944 0.106 Uiso 1 1 calc R . . C96 C 0.2582(6) 0.7111(5) 1.5575(4) 0.105(3) Uani 1 1 d . . . C100 C 1.0568(4) 0.7761(3) 1.4865(2) 0.0555(17) Uani 1 1 d . . . H100 H 1.0196 0.7394 1.4969 0.067 Uiso 1 1 calc R . . C101 C 1.1620(4) 0.8507(3) 1.4826(3) 0.0574(18) Uani 1 1 d . . . C102 C 1.1067(4) 0.8568(3) 1.4469(2) 0.0523(16) Uani 1 1 d . . . C103 C 1.1939(5) 0.9432(4) 1.4207(3) 0.070(2) Uani 1 1 d . . . H103 H 1.2060 0.9766 1.3989 0.084 Uiso 1 1 calc R . . C104 C 1.2366(4) 0.8972(4) 1.4850(3) 0.0667(19) Uani 1 1 d . . . C105 C 1.0526(3) 0.7732(3) 1.2764(2) 0.0520(17) Uani 1 1 d . . . H105 H 1.0898 0.8105 1.2663 0.062 Uiso 1 1 calc R . . C106 C 0.9702(3) 0.7226(3) 1.3130(2) 0.0508(16) Uani 1 1 d . . . C107 C 0.9796(3) 0.6699(3) 1.2822(2) 0.0532(17) Uani 1 1 d . . . C108 C 0.9366(4) 0.5956(4) 1.2812(3) 0.074(2) Uani 1 1 d . . . C109 C 0.8799(4) 0.6369(4) 1.3372(3) 0.088(2) Uani 1 1 d . . . H109 H 0.8420 0.6240 1.3554 0.106 Uiso 1 1 calc R . . C110 C 0.9572(3) 0.5191(3) 1.1354(2) 0.0540(17) Uani 1 1 d . . . H110 H 1.0001 0.5088 1.1342 0.065 Uiso 1 1 calc R . . C111 C 0.8438(3) 0.5031(3) 1.1309(2) 0.0502(16) Uani 1 1 d . . . C112 C 0.8891(3) 0.5764(3) 1.1474(2) 0.0538(17) Uani 1 1 d . . . C113 C 0.8540(4) 0.6250(3) 1.1567(3) 0.068(2) Uani 1 1 d . . . C114 C 0.7419(4) 0.5266(4) 1.1359(3) 0.076(2) Uani 1 1 d . . . H114 H 0.6894 0.5090 1.1328 0.092 Uiso 1 1 calc R . . C115 C 0.6420(3) 0.3282(3) 0.9830(3) 0.0546(17) Uani 1 1 d . . . H115 H 0.6000 0.3383 0.9875 0.065 Uiso 1 1 calc R . . C116 C 0.7159(3) 0.2958(3) 0.9475(2) 0.0455(15) Uani 1 1 d . . . C117 C 0.7467(4) 0.3176(3) 0.9995(3) 0.0500(16) Uani 1 1 d . . . C118 C 0.8456(4) 0.2925(4) 0.9899(3) 0.075(2) Uani 1 1 d . . . H118 H 0.8912 0.2889 1.0046 0.090 Uiso 1 1 calc R . . C119 C 0.7576(4) 0.2746(3) 0.9168(3) 0.0576(17) Uani 1 1 d . . . C120 C 0.4889(3) 0.1709(3) 0.7799(3) 0.0506(16) Uani 1 1 d . . . H120 H 0.4720 0.2077 0.7722 0.061 Uiso 1 1 calc R . . C121 C 0.5113(3) 0.0775(3) 0.7710(2) 0.0449(15) Uani 1 1 d . . . C122 C 0.5344(3) 0.1098(3) 0.8214(2) 0.0457(15) Uani 1 1 d . . . C123 C 0.5678(4) 0.0771(4) 0.8551(3) 0.0582(18) Uani 1 1 d . . . C124 C 0.5506(4) -0.0101(4) 0.7860(3) 0.072(2) Uani 1 1 d . . . H124 H 0.5567 -0.0534 0.7737 0.086 Uiso 1 1 calc R . . C125 C 0.3107(4) -0.1365(3) 0.6398(2) 0.0549(17) Uani 1 1 d . . . H125 H 0.3247 -0.1762 0.6435 0.066 Uiso 1 1 calc R . . C126 C 0.3200(4) -0.0272(3) 0.6400(2) 0.0507(16) Uani 1 1 d . . . C127 C 0.2905(4) 0.0671(4) 0.6303(3) 0.076(2) Uani 1 1 d . . . H127 H 0.3063 0.1177 0.6303 0.091 Uiso 1 1 calc R . . C128 C 0.1916(4) -0.0442(4) 0.6134(3) 0.067(2) Uani 1 1 d . . . C129 C 0.2455(4) -0.0757(3) 0.6239(2) 0.0550(17) Uani 1 1 d . . . C13 C 0.5296(4) 0.7510(4) 0.6896(3) 0.070(2) Uani 1 1 d . . . H13 H 0.4889 0.7433 0.7051 0.084 Uiso 1 1 calc R . . O24 O 0.4995(4) 0.1999(3) 1.6415(2) 0.101(2) Uani 1 1 d . . . O23 O 0.4242(3) 0.2244(3) 1.6822(2) 0.1029(19) Uani 1 1 d . . . C89 C 0.4696(5) 0.2390(5) 1.6536(3) 0.085(3) Uani 1 1 d . . . O1S O 0.4625(3) 0.9643(3) 1.5468(2) 0.0998(17) Uani 1 1 d . . . N1S N 0.5062(4) 0.8913(4) 1.5004(3) 0.097(2) Uani 1 1 d . . . C2S C 0.4362(5) 0.8586(5) 1.4598(3) 0.129(4) Uani 1 1 d . . . H2SA H 0.3988 0.8746 1.4702 0.194 Uiso 1 1 calc R . . H2SB H 0.4172 0.8052 1.4540 0.194 Uiso 1 1 calc R . . H2SC H 0.4457 0.8740 1.4282 0.194 Uiso 1 1 calc R . . C1S C 0.5141(5) 0.9418(5) 1.5397(3) 0.100(3) Uani 1 1 d . . . H1S H 0.5610 0.9633 1.5645 0.120 Uiso 1 1 calc R . . C3S C 0.5690(6) 0.8758(5) 1.4950(4) 0.148(4) Uani 1 1 d . . . H3SA H 0.6105 0.9019 1.5257 0.222 Uiso 1 1 calc R . . H3SB H 0.5847 0.8917 1.4649 0.222 Uiso 1 1 calc R . . H3SC H 0.5554 0.8231 1.4908 0.222 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 Zn1 0.0521(5) 0.0516(4) 0.0500(5) 0.0226(4) 0.0252(4) 0.0253(4) Zn2 0.0523(5) 0.0420(4) 0.0741(5) 0.0238(4) 0.0301(4) 0.0243(4) Zn3 0.0523(5) 0.0439(4) 0.0647(5) 0.0168(4) 0.0173(4) 0.0262(4) Zn4 0.0461(5) 0.0516(5) 0.0903(6) 0.0304(4) 0.0304(4) 0.0241(4) Zn5 0.0716(6) 0.0440(4) 0.0724(6) 0.0265(4) 0.0412(5) 0.0242(4) Zn6 0.0449(5) 0.0586(5) 0.0594(5) 0.0088(4) 0.0220(4) 0.0193(4) Zn7 0.0625(5) 0.0431(4) 0.0559(5) 0.0191(4) 0.0168(4) 0.0261(4) Zn8 0.0530(5) 0.0524(5) 0.0669(5) 0.0088(4) 0.0141(4) 0.0297(4) Zn9 0.0528(5) 0.0623(5) 0.0703(6) 0.0274(4) 0.0350(4) 0.0245(4) O1 0.066(3) 0.054(3) 0.062(3) 0.030(2) 0.035(3) 0.025(2) O2 0.079(3) 0.083(3) 0.099(4) 0.065(3) 0.048(3) 0.046(3) O3 0.082(4) 0.093(4) 0.123(5) 0.003(3) 0.015(3) 0.065(3) O4 0.148(5) 0.085(4) 0.102(4) 0.038(3) 0.045(4) 0.085(4) O5 0.047(3) 0.123(5) 0.125(5) 0.080(4) 0.041(3) 0.025(3) O6 0.114(5) 0.168(7) 0.253(9) 0.059(6) 0.129(6) 0.076(5) O7 0.113(4) 0.057(3) 0.125(5) 0.050(3) 0.056(4) 0.042(3) O8 0.102(4) 0.053(3) 0.107(4) 0.046(3) 0.063(3) 0.029(3) O9 0.178(7) 0.150(6) 0.170(7) 0.009(5) 0.042(5) 0.130(6) O10 0.050(3) 0.051(3) 0.243(7) 0.048(4) 0.018(4) 0.025(3) O11 0.070(4) 0.094(4) 0.099(4) 0.023(3) 0.054(3) 0.024(3) O12 0.057(3) 0.094(4) 0.101(4) 0.024(3) 0.042(3) 0.037(3) O13 0.056(3) 0.063(3) 0.062(3) 0.028(2) 0.033(2) 0.025(2) O14 0.087(4) 0.087(3) 0.102(4) 0.051(3) 0.067(3) 0.053(3) O15 0.079(4) 0.069(3) 0.111(4) 0.016(3) 0.019(3) 0.047(3) O16 0.070(3) 0.103(4) 0.085(4) 0.024(3) 0.026(3) 0.061(3) O19 0.079(4) 0.083(4) 0.109(4) 0.026(3) 0.066(3) 0.009(3) O20 0.054(4) 0.152(5) 0.110(5) 0.034(4) 0.050(3) 0.027(4) O21 0.144(6) 0.171(7) 0.163(6) 0.037(5) 0.046(5) 0.116(5) O22 0.058(4) 0.094(5) 0.222(8) 0.019(4) 0.054(4) 0.035(4) O25 0.077(3) 0.066(3) 0.089(3) 0.049(3) 0.054(3) 0.023(2) O18 0.132(5) 0.077(3) 0.094(4) 0.052(3) 0.070(3) 0.072(3) O17 0.094(4) 0.057(3) 0.119(5) 0.040(3) 0.051(4) 0.008(3) O28 0.041(3) 0.062(3) 0.082(3) 0.011(2) 0.022(2) 0.026(2) O29 0.055(3) 0.038(2) 0.067(3) 0.019(2) 0.022(2) 0.024(2) N129 0.051(4) 0.049(3) 0.087(4) 0.027(3) 0.028(3) 0.027(3) N1 0.046(3) 0.036(3) 0.058(3) 0.025(3) 0.024(3) 0.021(2) N2 0.048(3) 0.040(3) 0.056(3) 0.025(3) 0.027(3) 0.021(3) N3 0.045(3) 0.042(3) 0.061(3) 0.020(3) 0.024(3) 0.020(3) N4 0.045(3) 0.042(3) 0.065(4) 0.021(3) 0.027(3) 0.020(3) N5 0.048(3) 0.048(3) 0.073(4) 0.031(3) 0.039(3) 0.025(3) N6 0.050(3) 0.040(3) 0.073(4) 0.021(3) 0.024(3) 0.021(3) N7 0.065(4) 0.048(3) 0.076(4) 0.031(3) 0.041(3) 0.033(3) N8 0.048(3) 0.051(3) 0.074(4) 0.030(3) 0.031(3) 0.030(3) N9 0.060(4) 0.049(3) 0.074(4) 0.034(3) 0.040(3) 0.034(3) N10 0.040(3) 0.042(3) 0.054(3) 0.017(3) 0.021(3) 0.015(3) N11 0.042(3) 0.037(3) 0.061(3) 0.020(3) 0.020(3) 0.016(3) N12 0.044(3) 0.042(3) 0.056(3) 0.021(3) 0.020(3) 0.017(3) N100 0.045(4) 0.066(4) 0.079(4) 0.035(3) 0.029(3) 0.028(3) N101 0.041(3) 0.050(3) 0.062(4) 0.025(3) 0.023(3) 0.016(3) N102 0.062(4) 0.051(3) 0.073(4) 0.027(3) 0.035(3) 0.015(3) N103 0.075(5) 0.082(4) 0.067(5) 0.033(4) 0.021(4) 0.012(4) N104 0.052(4) 0.133(6) 0.084(5) 0.039(4) 0.034(4) 0.019(4) N105 0.059(4) 0.042(3) 0.065(4) 0.020(3) 0.035(3) 0.020(3) N106 0.065(4) 0.044(3) 0.080(4) 0.031(3) 0.049(3) 0.028(3) N107 0.071(4) 0.052(4) 0.063(4) 0.011(3) 0.035(3) 0.016(3) N108 0.117(6) 0.059(4) 0.094(5) 0.010(4) 0.065(5) -0.002(4) N109 0.203(8) 0.035(3) 0.124(6) 0.031(4) 0.113(6) 0.032(4) N110 0.051(4) 0.036(3) 0.083(4) 0.015(3) 0.029(3) 0.024(3) N111 0.047(3) 0.049(3) 0.062(4) 0.011(3) 0.022(3) 0.028(3) N112 0.038(3) 0.051(3) 0.089(4) 0.009(3) 0.026(3) 0.017(3) N113 0.042(4) 0.060(4) 0.150(6) 0.007(4) 0.031(4) 0.022(3) N114 0.065(4) 0.040(4) 0.200(7) 0.010(4) 0.034(4) 0.027(3) N115 0.050(3) 0.061(3) 0.046(3) 0.012(3) 0.020(3) 0.026(3) N116 0.041(3) 0.072(4) 0.054(4) 0.018(3) 0.018(3) 0.028(3) N117 0.057(4) 0.067(4) 0.061(4) 0.007(3) 0.014(3) 0.035(3) N118 0.066(4) 0.097(4) 0.055(4) 0.004(4) 0.017(3) 0.051(4) N119 0.071(4) 0.090(4) 0.056(4) 0.019(3) 0.028(3) 0.055(3) N120 0.054(3) 0.050(3) 0.049(4) 0.018(3) 0.013(3) 0.026(3) N121 0.063(4) 0.041(3) 0.050(3) 0.015(3) 0.018(3) 0.028(3) N122 0.083(4) 0.056(3) 0.053(4) 0.021(3) 0.016(3) 0.045(3) N123 0.104(5) 0.077(4) 0.059(4) 0.023(3) 0.022(4) 0.064(4) N124 0.104(5) 0.085(4) 0.058(4) 0.024(3) 0.021(4) 0.069(4) N125 0.052(4) 0.080(4) 0.144(6) 0.008(4) 0.022(4) 0.043(4) N126 0.071(5) 0.050(4) 0.120(5) 0.015(4) 0.008(4) 0.041(4) N127 0.057(4) 0.036(3) 0.078(4) 0.012(3) 0.010(3) 0.024(3) N128 0.038(3) 0.046(3) 0.068(4) 0.020(3) 0.015(3) 0.025(3) C1 0.055(5) 0.042(4) 0.061(5) 0.022(3) 0.010(4) 0.018(4) C2 0.041(4) 0.041(4) 0.059(4) 0.022(3) 0.022(3) 0.014(3) C3 0.047(4) 0.058(4) 0.067(5) 0.029(4) 0.032(3) 0.025(3) C4 0.048(4) 0.048(4) 0.077(5) 0.031(4) 0.030(4) 0.024(3) C5 0.040(4) 0.039(3) 0.052(4) 0.021(3) 0.020(3) 0.017(3) C6 0.052(4) 0.041(3) 0.058(4) 0.030(3) 0.031(3) 0.023(3) C7 0.047(4) 0.041(4) 0.074(5) 0.020(3) 0.021(4) 0.022(3) C8 0.040(4) 0.047(4) 0.050(4) 0.019(3) 0.021(3) 0.018(3) C9 0.041(4) 0.044(4) 0.042(4) 0.006(3) 0.013(3) 0.019(3) C10 0.040(4) 0.047(4) 0.042(4) 0.011(3) 0.017(3) 0.022(3) C11 0.041(4) 0.042(4) 0.060(4) 0.015(3) 0.019(3) 0.024(3) C12 0.080(5) 0.069(5) 0.076(5) 0.035(4) 0.037(4) 0.050(4) C14 0.064(5) 0.071(5) 0.063(5) 0.014(4) 0.013(4) 0.048(4) C15 0.097(6) 0.056(4) 0.080(5) 0.029(4) 0.019(5) 0.047(4) C16 0.073(5) 0.053(4) 0.085(5) 0.041(4) 0.038(4) 0.038(4) C17 0.106(7) 0.082(6) 0.065(6) -0.002(5) 0.008(5) 0.069(6) C18 0.046(4) 0.049(4) 0.056(4) 0.027(3) 0.028(3) 0.023(3) C19 0.060(5) 0.055(4) 0.090(5) 0.036(4) 0.041(4) 0.027(4) C20 0.061(5) 0.070(5) 0.103(6) 0.050(5) 0.044(4) 0.019(4) C21 0.056(5) 0.075(5) 0.087(5) 0.043(4) 0.042(4) 0.032(4) C22 0.083(6) 0.078(5) 0.153(8) 0.058(5) 0.071(6) 0.051(5) C23 0.063(5) 0.051(4) 0.123(6) 0.041(4) 0.063(5) 0.030(4) C24 0.077(7) 0.121(8) 0.120(8) 0.071(7) 0.068(6) 0.053(6) C25 0.085(6) 0.050(5) 0.063(5) 0.018(4) 0.034(4) 0.015(4) C26 0.076(5) 0.038(4) 0.058(4) 0.023(3) 0.029(4) 0.021(4) C27 0.082(5) 0.060(4) 0.078(5) 0.034(4) 0.044(4) 0.034(4) C28 0.074(5) 0.055(4) 0.078(5) 0.034(4) 0.037(4) 0.035(4) C29 0.053(4) 0.041(4) 0.053(4) 0.019(3) 0.024(3) 0.017(3) C30 0.070(5) 0.044(4) 0.090(5) 0.034(4) 0.043(4) 0.032(4) C31 0.078(5) 0.048(4) 0.092(6) 0.037(4) 0.045(4) 0.035(4) C32 0.043(4) 0.035(3) 0.047(4) 0.012(3) 0.015(3) 0.012(3) C33 0.037(4) 0.037(4) 0.053(4) 0.012(3) 0.014(3) 0.014(3) C34 0.048(4) 0.037(4) 0.061(4) 0.009(3) 0.019(3) 0.016(3) C35 0.034(4) 0.039(3) 0.062(4) 0.017(3) 0.013(3) 0.015(3) C36 0.052(4) 0.048(4) 0.068(5) 0.014(3) 0.016(4) 0.025(3) C37 0.062(5) 0.047(4) 0.093(6) 0.012(4) 0.013(4) 0.026(4) C38 0.045(4) 0.051(4) 0.105(6) 0.000(4) 0.001(4) 0.031(4) C39 0.071(5) 0.045(4) 0.106(6) 0.034(4) 0.005(5) 0.027(4) C40 0.059(5) 0.057(4) 0.087(5) 0.029(4) 0.026(4) 0.033(4) C41 0.046(5) 0.035(5) 0.169(11) 0.010(6) -0.021(6) 0.011(4) C42 0.046(4) 0.043(4) 0.070(5) 0.018(3) 0.029(3) 0.020(3) C43 0.067(5) 0.063(4) 0.103(6) 0.047(4) 0.056(4) 0.036(4) C44 0.081(6) 0.080(5) 0.089(6) 0.050(4) 0.059(5) 0.035(4) C45 0.051(4) 0.061(4) 0.063(5) 0.011(4) 0.026(4) 0.019(4) C46 0.065(5) 0.073(5) 0.110(6) 0.041(5) 0.053(5) 0.041(4) C47 0.058(5) 0.062(4) 0.091(5) 0.035(4) 0.040(4) 0.032(4) C48 0.057(5) 0.075(6) 0.074(6) -0.009(4) 0.032(5) 0.019(5) C49 0.062(5) 0.062(5) 0.064(5) 0.020(4) 0.035(4) 0.021(4) C50 0.057(4) 0.051(4) 0.069(5) 0.024(4) 0.035(4) 0.025(4) C51 0.080(5) 0.079(5) 0.090(6) 0.056(4) 0.061(5) 0.047(4) C52 0.086(5) 0.067(5) 0.107(6) 0.053(4) 0.063(5) 0.051(4) C53 0.057(4) 0.051(4) 0.070(5) 0.027(4) 0.036(4) 0.031(3) C54 0.097(6) 0.070(5) 0.119(6) 0.066(5) 0.079(5) 0.054(5) C55 0.098(6) 0.087(5) 0.123(7) 0.061(5) 0.076(5) 0.069(5) C56 0.054(4) 0.046(4) 0.059(4) 0.016(3) 0.027(3) 0.022(3) C57 0.049(4) 0.042(4) 0.064(5) 0.020(3) 0.023(4) 0.024(3) C58 0.057(4) 0.052(4) 0.070(5) 0.029(4) 0.034(4) 0.028(4) C59 0.049(4) 0.047(4) 0.068(5) 0.024(3) 0.029(4) 0.025(3) C60 0.072(5) 0.074(5) 0.107(6) 0.042(5) 0.052(4) 0.047(4) C61 0.068(5) 0.056(4) 0.100(6) 0.036(4) 0.034(4) 0.039(4) C62 0.044(4) 0.058(4) 0.062(5) -0.006(4) 0.002(4) 0.030(4) C63 0.051(4) 0.070(5) 0.071(5) 0.017(4) 0.022(4) 0.037(4) C64 0.053(4) 0.061(4) 0.071(5) 0.032(4) 0.028(4) 0.031(4) C65 0.065(5) 0.071(5) 0.061(5) 0.006(4) 0.009(4) 0.042(5) C66 0.048(4) 0.046(4) 0.073(5) 0.034(3) 0.034(4) 0.024(3) C67 0.061(5) 0.072(5) 0.169(8) 0.076(5) 0.065(5) 0.042(4) C68 0.067(5) 0.077(5) 0.175(8) 0.078(6) 0.073(5) 0.034(4) C69 0.067(5) 0.051(4) 0.072(5) 0.032(4) 0.039(4) 0.035(4) C70 0.063(5) 0.056(4) 0.085(5) 0.038(4) 0.037(4) 0.038(4) C71 0.050(4) 0.056(4) 0.091(5) 0.033(4) 0.041(4) 0.025(4) C72 0.104(7) 0.061(5) 0.072(5) 0.029(4) 0.050(5) 0.046(5) C73 0.063(6) 0.090(6) 0.075(6) 0.015(5) 0.035(5) 0.004(5) C74 0.044(4) 0.081(5) 0.059(5) 0.012(4) 0.026(4) 0.014(4) C75 0.073(5) 0.064(5) 0.086(6) 0.036(4) 0.043(5) 0.014(4) C76 0.060(5) 0.055(4) 0.085(5) 0.028(4) 0.037(4) 0.020(4) C77 0.043(4) 0.053(4) 0.041(4) 0.007(3) 0.016(3) 0.010(3) C78 0.053(4) 0.063(4) 0.071(5) 0.028(4) 0.035(4) 0.028(4) C79 0.052(5) 0.088(6) 0.081(5) 0.023(5) 0.032(4) 0.033(4) C80 0.046(4) 0.042(4) 0.042(4) 0.009(3) 0.023(3) 0.011(3) C81 0.038(4) 0.042(4) 0.049(4) 0.010(3) 0.017(3) 0.015(3) C82 0.048(4) 0.037(3) 0.048(4) 0.010(3) 0.010(3) 0.018(3) C83 0.051(4) 0.039(4) 0.050(4) 0.006(3) 0.005(3) 0.017(3) C84 0.086(5) 0.062(4) 0.073(5) 0.042(4) 0.048(4) 0.037(4) C85 0.081(6) 0.063(5) 0.085(6) 0.042(4) 0.034(4) 0.022(4) C86 0.082(5) 0.044(4) 0.045(4) 0.021(3) 0.013(4) 0.015(4) C87 0.086(5) 0.044(4) 0.065(5) 0.008(4) 0.008(4) 0.039(4) C88 0.065(5) 0.055(4) 0.065(5) 0.018(4) 0.016(4) 0.026(4) C90 0.047(4) 0.051(4) 0.065(5) 0.009(3) 0.019(4) 0.026(3) C91 0.078(5) 0.071(5) 0.127(7) 0.058(5) 0.052(5) 0.047(4) C92 0.099(7) 0.088(6) 0.157(8) 0.063(6) 0.056(6) 0.069(6) C93 0.069(6) 0.061(5) 0.117(7) 0.021(5) 0.022(5) 0.042(5) C94 0.072(6) 0.105(7) 0.189(9) 0.052(7) 0.081(6) 0.053(5) C95 0.077(5) 0.079(5) 0.157(8) 0.063(5) 0.075(6) 0.052(5) C96 0.100(8) 0.072(6) 0.132(10) 0.020(6) -0.006(7) 0.040(7) C100 0.058(5) 0.054(4) 0.072(5) 0.034(4) 0.034(4) 0.027(4) C101 0.044(4) 0.059(4) 0.076(5) 0.020(4) 0.027(4) 0.020(4) C102 0.051(5) 0.047(4) 0.056(5) 0.006(4) 0.023(4) 0.014(4) C103 0.076(6) 0.059(5) 0.070(6) 0.024(4) 0.037(5) 0.008(5) C104 0.045(5) 0.079(5) 0.076(6) 0.017(5) 0.021(4) 0.023(4) C105 0.060(4) 0.041(4) 0.072(5) 0.031(4) 0.043(4) 0.021(3) C106 0.054(4) 0.046(4) 0.062(5) 0.021(4) 0.027(4) 0.021(4) C107 0.065(5) 0.038(4) 0.065(5) 0.020(3) 0.033(4) 0.018(3) C108 0.108(6) 0.047(5) 0.068(5) 0.018(4) 0.046(5) 0.019(4) C109 0.091(6) 0.064(5) 0.098(7) 0.020(5) 0.059(5) 0.001(5) C110 0.041(4) 0.061(4) 0.070(5) 0.020(4) 0.024(4) 0.025(4) C111 0.047(4) 0.046(4) 0.065(5) 0.012(3) 0.028(4) 0.021(4) C112 0.045(4) 0.055(4) 0.075(5) 0.021(4) 0.026(4) 0.027(4) C113 0.064(5) 0.043(4) 0.099(6) 0.012(4) 0.024(4) 0.023(4) C114 0.040(4) 0.075(5) 0.120(7) 0.006(5) 0.024(4) 0.033(4) C115 0.051(4) 0.064(4) 0.051(5) 0.015(4) 0.012(4) 0.025(4) C116 0.057(4) 0.044(4) 0.047(4) 0.017(3) 0.025(4) 0.026(3) C117 0.051(4) 0.051(4) 0.060(5) 0.018(4) 0.029(4) 0.026(3) C118 0.061(5) 0.100(6) 0.082(6) 0.016(5) 0.023(5) 0.052(5) C119 0.063(5) 0.062(4) 0.063(5) 0.014(4) 0.024(4) 0.037(4) C120 0.056(4) 0.048(4) 0.060(5) 0.017(4) 0.018(4) 0.031(3) C121 0.050(4) 0.043(4) 0.055(5) 0.023(4) 0.020(3) 0.025(3) C122 0.053(4) 0.046(4) 0.052(5) 0.023(4) 0.023(3) 0.027(3) C123 0.063(5) 0.067(5) 0.060(5) 0.020(4) 0.026(4) 0.036(4) C124 0.094(6) 0.064(5) 0.072(6) 0.016(5) 0.021(5) 0.048(4) C125 0.053(5) 0.054(4) 0.074(5) 0.029(4) 0.026(4) 0.030(4) C126 0.050(5) 0.055(4) 0.056(4) 0.021(4) 0.021(4) 0.026(4) C127 0.060(5) 0.049(4) 0.113(6) 0.009(4) -0.001(5) 0.030(4) C128 0.040(5) 0.087(6) 0.078(5) 0.013(4) 0.015(4) 0.031(4) C129 0.059(5) 0.063(4) 0.067(5) 0.023(4) 0.030(4) 0.040(4) C13 0.080(5) 0.072(5) 0.087(6) 0.028(4) 0.038(4) 0.052(4) O24 0.172(6) 0.068(4) 0.088(4) 0.032(3) 0.040(4) 0.069(4) O23 0.120(5) 0.076(4) 0.105(5) 0.048(3) 0.012(4) 0.029(3) C89 0.107(8) 0.083(7) 0.050(6) 0.026(5) 0.000(5) 0.028(6) O1S 0.083(4) 0.116(4) 0.085(4) 0.012(3) 0.028(3) 0.024(4) N1S 0.115(7) 0.111(6) 0.068(5) 0.015(5) 0.043(5) 0.042(5) C2S 0.133(9) 0.119(8) 0.075(7) -0.008(6) 0.031(7) -0.008(6) C1S 0.094(7) 0.130(8) 0.076(7) 0.026(6) 0.030(6) 0.041(6) C3S 0.165(10) 0.155(9) 0.159(10) 0.018(8) 0.066(8) 0.096(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zn1 O1 1.992(4) . ? Zn1 O13 1.993(4) . ? Zn1 N116 1.998(5) . ? Zn1 N120 2.013(5) . ? Zn2 O10 2.014(5) 1_545 ? Zn2 O18 2.312(5) 1_665 ? Zn2 O17 2.162(5) 1_665 ? Zn2 N106 2.039(5) . ? Zn2 N110 2.061(5) . ? Zn2 C41 2.546(8) 1_545 ? Zn2 C72 2.572(7) 1_665 ? Zn3 O3 2.287(5) 1_545 ? Zn3 O4 2.048(5) 1_545 ? Zn3 O29 2.002(3) . ? Zn3 N122 2.033(5) . ? Zn3 N128 2.017(5) . ? Zn3 C17 2.490(7) 1_545 ? Zn4 O5 1.967(5) 1_556 ? Zn4 O22 1.990(6) 1_655 ? Zn4 N129 2.041(5) 1_666 ? Zn4 N100 2.024(5) . ? Zn4 C96 2.546(10) 1_655 ? Zn5 O8 1.932(4) . ? Zn5 O25 2.014(4) . ? Zn5 N102 2.028(5) . ? Zn5 N105 2.017(5) . ? Zn6 O12 1.944(4) 1_445 ? Zn6 O28 2.002(4) . ? Zn6 N112 2.011(5) . ? Zn6 N115 2.001(5) . ? Zn6 C48 2.548(7) 1_445 ? Zn7 O29 1.970(3) . ? Zn7 N121 2.000(5) . ? Zn7 N127 1.999(5) . ? Zn7 O24 1.985(5) 1_554 ? Zn7 C89 2.571(8) 1_554 ? Zn8 O16 1.955(4) 1_655 ? Zn8 O28 2.000(4) . ? Zn8 N111 2.000(5) . ? Zn8 N117 2.045(5) . ? Zn8 C65 2.562(7) 1_655 ? Zn9 O19 1.943(4) . ? Zn9 O25 2.006(4) . ? Zn9 N101 2.019(5) . ? Zn9 N107 2.023(5) . ? Zn9 C73 2.581(8) . ? O1 C1 1.273(7) . ? O2 C1 1.228(6) . ? O3 Zn3 2.287(5) 1_565 ? O3 C17 1.236(9) . ? O4 Zn3 2.048(5) 1_565 ? O4 C17 1.240(9) . ? O5 Zn4 1.967(5) 1_554 ? O5 C24 1.206(9) . ? O6 C24 1.257(9) . ? O7 C25 1.220(7) . ? O8 C25 1.271(7) . ? O9 C41 1.214(11) . ? O10 Zn2 2.014(5) 1_565 ? O10 C41 1.264(10) . ? O11 C48 1.261(8) . ? O12 Zn6 1.944(4) 1_665 ? O12 C48 1.245(8) . ? O13 C49 1.272(7) . ? O14 C49 1.235(7) . ? O15 C65 1.257(7) . ? O16 Zn8 1.955(4) 1_455 ? O16 C65 1.264(7) . ? O19 C73 1.276(9) . ? O20 C73 1.239(9) . ? O21 C96 1.301(10) . ? O22 Zn4 1.990(6) 1_455 ? O22 C96 1.119(11) . ? O18 Zn2 2.312(5) 1_445 ? O18 C72 1.251(8) . ? O17 Zn2 2.162(5) 1_445 ? O17 C72 1.257(8) . ? N129 Zn4 2.041(5) 1_444 ? N129 C125 1.337(7) . ? N129 C129 1.380(7) . ? N1 C8 1.329(6) . ? N1 C10 1.333(6) . ? N2 C8 1.318(6) . ? N2 C9 1.338(6) . ? N3 C9 1.332(6) . ? N3 C10 1.334(6) . ? N4 C32 1.347(6) . ? N4 C33 1.331(6) . ? N5 C32 1.330(6) . ? N5 C34 1.332(6) . ? N6 C33 1.346(6) . ? N6 C34 1.348(6) . ? N7 C56 1.350(6) . ? N7 C57 1.345(7) . ? N8 C57 1.316(6) . ? N8 C58 1.321(6) . ? N9 C56 1.321(6) . ? N9 C58 1.340(6) . ? N10 C80 1.321(6) . ? N10 C81 1.350(6) . ? N11 C81 1.339(6) . ? N11 C82 1.308(6) . ? N12 C80 1.343(6) . ? N12 C82 1.359(7) . ? N100 C100 1.320(7) . ? N100 C101 1.386(7) . ? N101 C100 1.343(7) . ? N101 C102 1.375(7) . ? N102 C102 1.379(7) . ? N102 C103 1.342(8) . ? N103 C103 1.298(8) . ? N103 C104 1.347(8) . ? N104 H10A 0.8800 . ? N104 H10B 0.8800 . ? N104 C104 1.321(8) . ? N105 C105 1.317(6) . ? N105 C106 1.356(7) . ? N106 C105 1.318(7) . ? N106 C107 1.390(7) . ? N107 C106 1.383(7) . ? N107 C109 1.338(8) . ? N108 C108 1.349(8) . ? N108 C109 1.303(8) . ? N109 H10C 0.8800 . ? N109 H10D 0.8800 . ? N109 C108 1.322(8) . ? N110 C110 1.317(6) . ? N110 C112 1.392(7) . ? N111 C110 1.340(7) . ? N111 C111 1.378(6) . ? N112 C111 1.358(7) . ? N112 C114 1.352(7) . ? N113 C113 1.348(7) . ? N113 C114 1.309(7) . ? N114 H11A 0.8800 . ? N114 H11B 0.8800 . ? N114 C113 1.323(7) . ? N115 C115 1.342(7) . ? N115 C117 1.371(7) . ? N116 C115 1.331(7) . ? N116 C116 1.380(7) . ? N117 C117 1.360(7) . ? N117 C118 1.350(7) . ? N118 C118 1.305(8) . ? N118 C119 1.342(7) . ? N119 H11C 0.8800 . ? N119 H11D 0.8800 . ? N119 C119 1.327(7) . ? N120 C120 1.322(7) . ? N120 C122 1.373(6) . ? N121 C120 1.325(6) . ? N121 C121 1.359(6) . ? N122 C121 1.367(7) . ? N122 C124 1.329(7) . ? N123 C123 1.345(7) . ? N123 C124 1.332(7) . ? N124 H12A 0.8800 . ? N124 H12B 0.8800 . ? N124 C123 1.332(7) . ? N125 H12C 0.8800 . ? N125 H12D 0.8800 . ? N125 C128 1.338(7) . ? N126 C127 1.307(7) . ? N126 C128 1.354(8) . ? N127 C126 1.338(7) . ? N127 C127 1.314(7) . ? N128 C125 1.340(7) . ? N128 C126 1.369(6) . ? C1 C2 1.518(7) . ? C2 C3 1.372(7) . ? C2 C7 1.383(7) . ? C3 H3 0.9500 . ? C3 C4 1.375(7) . ? C4 H4 0.9500 . ? C4 C5 1.399(7) . ? C5 C6 1.387(7) . ? C5 C8 1.470(7) . ? C6 H6 0.9500 . ? C6 C7 1.381(7) . ? C7 H7 0.9500 . ? C9 C11 1.487(7) . ? C10 C18 1.465(7) . ? C11 C12 1.376(7) . ? C11 C16 1.363(7) . ? C12 H12 0.9500 . ? C12 C13 1.381(7) . ? C14 C15 1.369(8) . ? C14 C17 1.488(8) . ? C14 C13 1.349(8) . ? C15 H15 0.9500 . ? C15 C16 1.390(7) . ? C16 H16 0.9500 . ? C17 Zn3 2.490(7) 1_565 ? C18 C19 1.394(7) . ? C18 C23 1.370(7) . ? C19 H19 0.9500 . ? C19 C20 1.400(8) . ? C20 H20 0.9500 . ? C20 C21 1.360(8) . ? C21 C22 1.389(8) . ? C21 C24 1.509(9) . ? C22 H22 0.9500 . ? C22 C23 1.374(8) . ? C23 H23 0.9500 . ? C25 C26 1.502(8) . ? C26 C27 1.386(8) . ? C26 C31 1.367(8) . ? C27 H27 0.9500 . ? C27 C28 1.374(7) . ? C28 H28 0.9500 . ? C28 C29 1.364(7) . ? C29 C30 1.373(7) . ? C29 C32 1.490(7) . ? C30 H30 0.9500 . ? C30 C31 1.369(7) . ? C31 H31 0.9500 . ? C33 C35 1.441(7) . ? C34 C42 1.477(7) . ? C35 C36 1.389(7) . ? C35 C40 1.396(7) . ? C36 H36 0.9500 . ? C36 C37 1.372(7) . ? C37 H37 0.9500 . ? C37 C38 1.368(8) . ? C38 C39 1.384(9) . ? C38 C41 1.554(9) . ? C39 H39 0.9500 . ? C39 C40 1.400(8) . ? C40 H40 0.9500 . ? C41 Zn2 2.546(8) 1_565 ? C42 C43 1.386(7) . ? C42 C47 1.381(7) . ? C43 H43 0.9500 . ? C43 C44 1.354(8) . ? C44 H44 0.9500 . ? C44 C45 1.391(8) . ? C45 C46 1.353(8) . ? C45 C48 1.514(9) . ? C46 H46 0.9500 . ? C46 C47 1.373(7) . ? C47 H47 0.9500 . ? C48 Zn6 2.548(7) 1_665 ? C49 C50 1.488(8) . ? C50 C51 1.363(7) . ? C50 C55 1.379(8) . ? C51 H51 0.9500 . ? C51 C52 1.390(7) . ? C52 H52 0.9500 . ? C52 C53 1.370(7) . ? C53 C54 1.353(7) . ? C53 C56 1.485(7) . ? C54 H54 0.9500 . ? C54 C55 1.375(8) . ? C55 H55 0.9500 . ? C57 C59 1.468(7) . ? C58 C66 1.479(7) . ? C59 C60 1.407(7) . ? C59 C64 1.385(7) . ? C60 H60 0.9500 . ? C60 C61 1.358(7) . ? C61 H61 0.9500 . ? C61 C62 1.379(8) . ? C62 C63 1.406(8) . ? C62 C65 1.502(8) . ? C63 H63 0.9500 . ? C63 C64 1.366(7) . ? C64 H64 0.9500 . ? C65 Zn8 2.562(7) 1_455 ? C66 C67 1.367(8) . ? C66 C71 1.359(7) . ? C67 H67 0.9500 . ? C67 C68 1.388(8) . ? C68 H68 0.9500 . ? C68 C69 1.352(8) . ? C69 C70 1.380(7) . ? C69 C72 1.500(8) . ? C70 H70 0.9500 . ? C70 C71 1.370(7) . ? C71 H71 0.9500 . ? C72 Zn2 2.572(7) 1_445 ? C73 C74 1.525(9) . ? C74 C75 1.350(8) . ? C74 C79 1.335(8) . ? C75 H75 0.9500 . ? C75 C76 1.391(8) . ? C76 H76 0.9500 . ? C76 C77 1.386(7) . ? C77 C78 1.380(7) . ? C77 C80 1.486(7) . ? C78 H78 0.9500 . ? C78 C79 1.389(8) . ? C79 H79 0.9500 . ? C81 C90 1.498(7) . ? C82 C83 1.497(7) . ? C83 C84 1.372(7) . ? C83 C88 1.369(7) . ? C84 H84 0.9500 . ? C84 C85 1.352(8) . ? C85 H85 0.9500 . ? C85 C86 1.362(8) . ? C86 C87 1.358(8) . ? C86 C89 1.508(9) . ? C87 H87 0.9500 . ? C87 C88 1.417(8) . ? C88 H88 0.9500 . ? C90 C91 1.376(8) . ? C90 C95 1.378(8) . ? C91 H91 0.9500 . ? C91 C92 1.344(8) . ? C92 H92 0.9500 . ? C92 C93 1.340(9) . ? C93 C94 1.351(9) . ? C93 C96 1.553(11) . ? C94 H94 0.9500 . ? C94 C95 1.401(9) . ? C95 H95 0.9500 . ? C96 Zn4 2.546(10) 1_455 ? C100 H100 0.9500 . ? C101 C102 1.376(8) . ? C101 C104 1.412(8) . ? C103 H103 0.9500 . ? C105 H105 0.9500 . ? C106 C107 1.355(7) . ? C107 C108 1.419(8) . ? C109 H109 0.9500 . ? C110 H110 0.9500 . ? C111 C112 1.376(8) . ? C112 C113 1.417(8) . ? C114 H114 0.9500 . ? C115 H115 0.9500 . ? C116 C117 1.376(8) . ? C116 C119 1.408(8) . ? C118 H118 0.9500 . ? C120 H120 0.9500 . ? C121 C122 1.353(7) . ? C122 C123 1.403(8) . ? C124 H124 0.9500 . ? C125 H125 0.9500 . ? C126 C129 1.383(8) . ? C127 H127 0.9500 . ? C128 C129 1.433(8) . ? C13 H13 0.9500 . ? O24 Zn7 1.985(5) 1_556 ? O24 C89 1.196(9) . ? O23 C89 1.277(9) . ? C89 Zn7 2.571(8) 1_556 ? O1S C1S 1.295(9) . ? N1S C2S 1.467(10) . ? N1S C1S 1.319(9) . ? N1S C3S 1.417(9) . ? C2S H2SA 0.9800 . ? C2S H2SB 0.9800 . ? C2S H2SC 0.9800 . ? C1S H1S 0.9500 . ? C3S H3SA 0.9800 . ? C3S H3SB 0.9800 . ? C3S H3SC 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 O1 Zn1 O13 102.22(17) . . ? O1 Zn1 N116 112.44(18) . . ? O1 Zn1 N120 103.32(18) . . ? O13 Zn1 N116 102.78(19) . . ? O13 Zn1 N120 110.12(18) . . ? N116 Zn1 N120 124.0(2) . . ? O10 Zn2 O18 88.93(19) 1_545 1_665 ? O10 Zn2 O17 127.5(2) 1_545 1_665 ? O10 Zn2 N106 134.9(2) 1_545 . ? O10 Zn2 N110 94.8(2) 1_545 . ? O10 Zn2 C41 29.3(3) 1_545 1_545 ? O10 Zn2 C72 110.2(2) 1_545 1_665 ? O18 Zn2 C41 108.2(2) 1_665 1_545 ? O18 Zn2 C72 29.1(2) 1_665 1_665 ? O17 Zn2 O18 58.21(18) 1_665 1_665 ? O17 Zn2 C41 156.8(3) 1_665 1_545 ? O17 Zn2 C72 29.2(2) 1_665 1_665 ? N106 Zn2 O18 99.13(18) . 1_665 ? N106 Zn2 O17 92.99(19) . 1_665 ? N106 Zn2 N110 102.8(2) . . ? N106 Zn2 C41 108.4(3) . 1_545 ? N106 Zn2 C72 96.2(2) . 1_665 ? N110 Zn2 O18 144.44(18) . 1_665 ? N110 Zn2 O17 92.8(2) . 1_665 ? N110 Zn2 C41 90.9(2) . 1_545 ? N110 Zn2 C72 119.9(2) . 1_665 ? C41 Zn2 C72 135.1(3) 1_545 1_665 ? O3 Zn3 C17 29.6(2) 1_545 1_545 ? O4 Zn3 O3 59.28(19) 1_545 1_545 ? O4 Zn3 C17 29.7(2) 1_545 1_545 ? O29 Zn3 O3 155.93(18) . 1_545 ? O29 Zn3 O4 97.91(19) . 1_545 ? O29 Zn3 N122 98.90(17) . . ? O29 Zn3 N128 98.36(17) . . ? O29 Zn3 C17 127.5(3) . 1_545 ? N122 Zn3 O3 96.00(19) . 1_545 ? N122 Zn3 O4 108.4(2) . 1_545 ? N122 Zn3 C17 102.7(2) . 1_545 ? N128 Zn3 O3 92.85(19) . 1_545 ? N128 Zn3 O4 131.7(2) . 1_545 ? N128 Zn3 N122 113.5(2) . . ? N128 Zn3 C17 115.2(3) . 1_545 ? O5 Zn4 O22 121.5(3) 1_556 1_655 ? O5 Zn4 N129 99.9(2) 1_556 1_666 ? O5 Zn4 N100 96.2(2) 1_556 . ? O5 Zn4 C96 146.3(3) 1_556 1_655 ? O22 Zn4 N129 100.8(2) 1_655 1_666 ? O22 Zn4 N100 128.9(3) 1_655 . ? O22 Zn4 C96 24.9(3) 1_655 1_655 ? N129 Zn4 C96 93.5(3) 1_666 1_655 ? N100 Zn4 N129 105.5(2) . 1_666 ? N100 Zn4 C96 109.9(3) . 1_655 ? O8 Zn5 O25 108.21(18) . . ? O8 Zn5 N102 115.6(2) . . ? O8 Zn5 N105 123.9(2) . . ? O25 Zn5 N102 102.48(19) . . ? O25 Zn5 N105 101.59(19) . . ? N105 Zn5 N102 102.3(2) . . ? O12 Zn6 O28 102.88(19) 1_445 . ? O12 Zn6 N112 118.7(2) 1_445 . ? O12 Zn6 N115 118.9(2) 1_445 . ? O12 Zn6 C48 28.3(2) 1_445 1_445 ? O28 Zn6 N112 101.12(19) . . ? O28 Zn6 C48 131.2(2) . 1_445 ? N112 Zn6 C48 105.3(2) . 1_445 ? N115 Zn6 O28 100.38(18) . . ? N115 Zn6 N112 110.7(2) . . ? N115 Zn6 C48 107.4(2) . 1_445 ? O29 Zn7 N121 99.45(17) . . ? O29 Zn7 N127 104.71(17) . . ? O29 Zn7 O24 100.6(2) . 1_554 ? O29 Zn7 C89 127.3(3) . 1_554 ? N121 Zn7 C89 109.1(2) . 1_554 ? N127 Zn7 N121 106.2(2) . . ? N127 Zn7 C89 108.3(2) . 1_554 ? O24 Zn7 N121 119.3(2) 1_554 . ? O24 Zn7 N127 122.5(2) 1_554 . ? O24 Zn7 C89 26.7(2) 1_554 1_554 ? O16 Zn8 O28 105.66(19) 1_655 . ? O16 Zn8 N111 127.5(2) 1_655 . ? O16 Zn8 N117 107.72(19) 1_655 . ? O16 Zn8 C65 28.69(19) 1_655 1_655 ? O28 Zn8 N117 101.12(19) . . ? O28 Zn8 C65 134.3(2) . 1_655 ? N111 Zn8 O28 97.28(17) . . ? N111 Zn8 N117 113.29(19) . . ? N111 Zn8 C65 113.2(2) . 1_655 ? N117 Zn8 C65 97.1(2) . 1_655 ? O19 Zn9 O25 107.5(2) . . ? O19 Zn9 N101 125.9(2) . . ? O19 Zn9 N107 114.7(2) . . ? O19 Zn9 C73 28.6(2) . . ? O25 Zn9 N101 100.73(19) . . ? O25 Zn9 N107 100.58(19) . . ? O25 Zn9 C73 136.0(3) . . ? N101 Zn9 N107 103.8(2) . . ? N101 Zn9 C73 108.4(2) . . ? N107 Zn9 C73 103.6(2) . . ? C1 O1 Zn1 106.1(4) . . ? C17 O3 Zn3 84.3(5) . 1_565 ? C17 O4 Zn3 95.3(5) . 1_565 ? C24 O5 Zn4 114.5(6) . 1_554 ? C25 O8 Zn5 107.6(4) . . ? C41 O10 Zn2 99.4(6) . 1_565 ? C48 O12 Zn6 104.0(5) . 1_665 ? C49 O13 Zn1 107.6(4) . . ? C65 O16 Zn8 103.4(4) . 1_455 ? C73 O19 Zn9 104.7(5) . . ? C96 O22 Zn4 106.6(8) . 1_455 ? Zn9 O25 Zn5 106.27(19) . . ? C72 O18 Zn2 87.1(5) . 1_445 ? C72 O17 Zn2 93.9(5) . 1_445 ? Zn8 O28 Zn6 105.32(18) . . ? Zn7 O29 Zn3 105.49(16) . . ? C125 N129 Zn4 122.6(4) . 1_444 ? C125 N129 C129 102.1(5) . . ? C129 N129 Zn4 125.9(4) . 1_444 ? C8 N1 C10 115.2(4) . . ? C8 N2 C9 115.2(5) . . ? C9 N3 C10 114.9(5) . . ? C33 N4 C32 115.3(5) . . ? C32 N5 C34 114.6(5) . . ? C33 N6 C34 116.2(5) . . ? C57 N7 C56 113.6(5) . . ? C57 N8 C58 114.9(5) . . ? C56 N9 C58 114.2(5) . . ? C80 N10 C81 114.6(5) . . ? C82 N11 C81 114.9(5) . . ? C80 N12 C82 113.4(5) . . ? C100 N100 Zn4 120.4(4) . . ? C100 N100 C101 102.0(5) . . ? C101 N100 Zn4 137.1(5) . . ? C100 N101 Zn9 126.3(4) . . ? C100 N101 C102 101.8(5) . . ? C102 N101 Zn9 131.9(4) . . ? C102 N102 Zn5 122.2(4) . . ? C103 N102 Zn5 124.7(5) . . ? C103 N102 C102 111.9(6) . . ? C103 N103 C104 117.3(6) . . ? H10A N104 H10B 120.0 . . ? C104 N104 H10A 120.0 . . ? C104 N104 H10B 120.0 . . ? C105 N105 Zn5 126.7(4) . . ? C105 N105 C106 102.3(5) . . ? C106 N105 Zn5 130.8(4) . . ? C105 N106 Zn2 122.5(4) . . ? C105 N106 C107 101.6(5) . . ? C107 N106 Zn2 133.6(4) . . ? C106 N107 Zn9 122.8(4) . . ? C109 N107 Zn9 122.7(5) . . ? C109 N107 C106 111.6(5) . . ? C109 N108 C108 119.8(6) . . ? H10C N109 H10D 120.0 . . ? C108 N109 H10C 120.0 . . ? C108 N109 H10D 120.0 . . ? C110 N110 Zn2 122.1(4) . . ? C110 N110 C112 102.7(5) . . ? C112 N110 Zn2 130.9(4) . . ? C110 N111 Zn8 126.1(4) . . ? C110 N111 C111 102.9(5) . . ? C111 N111 Zn8 130.7(4) . . ? C111 N112 Zn6 122.3(4) . . ? C114 N112 Zn6 124.8(4) . . ? C114 N112 C111 112.9(5) . . ? C114 N113 C113 117.8(6) . . ? H11A N114 H11B 120.0 . . ? C113 N114 H11A 120.0 . . ? C113 N114 H11B 120.0 . . ? C115 N115 Zn6 125.1(4) . . ? C115 N115 C117 103.8(5) . . ? C117 N115 Zn6 130.9(4) . . ? C115 N116 Zn1 115.8(4) . . ? C115 N116 C116 104.0(5) . . ? C116 N116 Zn1 137.9(4) . . ? C117 N117 Zn8 123.1(4) . . ? C118 N117 Zn8 125.0(5) . . ? C118 N117 C117 111.9(6) . . ? C118 N118 C119 118.9(6) . . ? H11C N119 H11D 120.0 . . ? C119 N119 H11C 120.0 . . ? C119 N119 H11D 120.0 . . ? C120 N120 Zn1 117.8(4) . . ? C120 N120 C122 102.4(5) . . ? C122 N120 Zn1 137.7(4) . . ? C120 N121 Zn7 125.2(4) . . ? C120 N121 C121 101.7(5) . . ? C121 N121 Zn7 132.0(4) . . ? C121 N122 Zn3 123.2(4) . . ? C124 N122 Zn3 125.0(4) . . ? C124 N122 C121 111.8(5) . . ? C124 N123 C123 116.8(6) . . ? H12A N124 H12B 120.0 . . ? C123 N124 H12A 120.0 . . ? C123 N124 H12B 120.0 . . ? H12C N125 H12D 120.0 . . ? C128 N125 H12C 120.0 . . ? C128 N125 H12D 120.0 . . ? C127 N126 C128 118.7(5) . . ? C126 N127 Zn7 122.1(4) . . ? C127 N127 Zn7 124.5(4) . . ? C127 N127 C126 113.5(6) . . ? C125 N128 Zn3 124.6(4) . . ? C125 N128 C126 104.5(5) . . ? C126 N128 Zn3 130.8(4) . . ? O1 C1 C2 117.7(5) . . ? O2 C1 O1 124.3(6) . . ? O2 C1 C2 117.9(6) . . ? C3 C2 C1 122.0(5) . . ? C3 C2 C7 119.3(5) . . ? C7 C2 C1 118.7(5) . . ? C2 C3 H3 119.9 . . ? C2 C3 C4 120.3(5) . . ? C4 C3 H3 119.9 . . ? C3 C4 H4 119.8 . . ? C3 C4 C5 120.4(5) . . ? C5 C4 H4 119.8 . . ? C4 C5 C8 120.4(5) . . ? C6 C5 C4 119.3(5) . . ? C6 C5 C8 120.1(5) . . ? C5 C6 H6 120.5 . . ? C7 C6 C5 119.0(5) . . ? C7 C6 H6 120.5 . . ? C2 C7 H7 119.3 . . ? C6 C7 C2 121.5(5) . . ? C6 C7 H7 119.3 . . ? N1 C8 C5 117.1(5) . . ? N2 C8 N1 125.0(5) . . ? N2 C8 C5 117.9(5) . . ? N2 C9 C11 117.1(5) . . ? N3 C9 N2 124.8(5) . . ? N3 C9 C11 118.1(5) . . ? N1 C10 N3 124.5(5) . . ? N1 C10 C18 117.8(5) . . ? N3 C10 C18 117.7(5) . . ? C12 C11 C9 119.6(5) . . ? C16 C11 C9 120.9(5) . . ? C16 C11 C12 119.5(5) . . ? C11 C12 H12 120.2 . . ? C11 C12 C13 119.7(6) . . ? C13 C12 H12 120.2 . . ? C15 C14 C17 120.8(7) . . ? C13 C14 C15 117.6(6) . . ? C13 C14 C17 121.6(7) . . ? C14 C15 H15 118.9 . . ? C14 C15 C16 122.1(6) . . ? C16 C15 H15 118.9 . . ? C11 C16 C15 119.0(6) . . ? C11 C16 H16 120.5 . . ? C15 C16 H16 120.5 . . ? O3 C17 Zn3 66.1(4) . 1_565 ? O3 C17 O4 120.9(7) . . ? O3 C17 C14 119.0(8) . . ? O4 C17 Zn3 55.0(4) . 1_565 ? O4 C17 C14 120.1(8) . . ? C14 C17 Zn3 172.8(6) . 1_565 ? C19 C18 C10 120.6(5) . . ? C23 C18 C10 121.3(5) . . ? C23 C18 C19 118.1(5) . . ? C18 C19 H19 120.3 . . ? C18 C19 C20 119.5(6) . . ? C20 C19 H19 120.3 . . ? C19 C20 H20 119.0 . . ? C21 C20 C19 122.0(6) . . ? C21 C20 H20 119.0 . . ? C20 C21 C22 117.8(6) . . ? C20 C21 C24 120.9(7) . . ? C22 C21 C24 121.3(7) . . ? C21 C22 H22 119.6 . . ? C23 C22 C21 120.9(6) . . ? C23 C22 H22 119.6 . . ? C18 C23 C22 121.7(6) . . ? C18 C23 H23 119.1 . . ? C22 C23 H23 119.1 . . ? O5 C24 O6 122.3(8) . . ? O5 C24 C21 119.3(9) . . ? O6 C24 C21 118.3(9) . . ? O7 C25 O8 122.0(6) . . ? O7 C25 C26 121.4(7) . . ? O8 C25 C26 116.5(7) . . ? C27 C26 C25 121.9(6) . . ? C31 C26 C25 118.7(6) . . ? C31 C26 C27 119.4(6) . . ? C26 C27 H27 120.4 . . ? C28 C27 C26 119.2(6) . . ? C28 C27 H27 120.4 . . ? C27 C28 H28 119.3 . . ? C29 C28 C27 121.3(6) . . ? C29 C28 H28 119.3 . . ? C28 C29 C30 118.9(5) . . ? C28 C29 C32 121.9(5) . . ? C30 C29 C32 119.2(5) . . ? C29 C30 H30 119.7 . . ? C31 C30 C29 120.5(6) . . ? C31 C30 H30 119.7 . . ? C26 C31 C30 120.5(6) . . ? C26 C31 H31 119.8 . . ? C30 C31 H31 119.8 . . ? N4 C32 C29 118.3(5) . . ? N5 C32 N4 125.9(5) . . ? N5 C32 C29 115.8(5) . . ? N4 C33 N6 123.4(5) . . ? N4 C33 C35 120.0(5) . . ? N6 C33 C35 116.6(5) . . ? N5 C34 N6 124.3(5) . . ? N5 C34 C42 118.2(5) . . ? N6 C34 C42 117.5(5) . . ? C36 C35 C33 121.0(5) . . ? C36 C35 C40 118.6(5) . . ? C40 C35 C33 120.2(5) . . ? C35 C36 H36 119.0 . . ? C37 C36 C35 121.9(6) . . ? C37 C36 H36 119.0 . . ? C36 C37 H37 120.1 . . ? C38 C37 C36 119.8(7) . . ? C38 C37 H37 120.1 . . ? C37 C38 C39 119.7(6) . . ? C37 C38 C41 118.6(8) . . ? C39 C38 C41 121.7(8) . . ? C38 C39 H39 119.5 . . ? C38 C39 C40 121.1(6) . . ? C40 C39 H39 119.5 . . ? C35 C40 C39 118.8(6) . . ? C35 C40 H40 120.6 . . ? C39 C40 H40 120.6 . . ? O9 C41 Zn2 75.8(5) . 1_565 ? O9 C41 O10 126.5(8) . . ? O9 C41 C38 117.9(9) . . ? O10 C41 Zn2 51.3(4) . 1_565 ? O10 C41 C38 115.3(9) . . ? C38 C41 Zn2 161.5(7) . 1_565 ? C43 C42 C34 121.2(5) . . ? C47 C42 C34 119.9(5) . . ? C47 C42 C43 118.9(5) . . ? C42 C43 H43 119.7 . . ? C44 C43 C42 120.5(6) . . ? C44 C43 H43 119.7 . . ? C43 C44 H44 119.9 . . ? C43 C44 C45 120.3(6) . . ? C45 C44 H44 119.9 . . ? C44 C45 C48 120.1(7) . . ? C46 C45 C44 119.3(6) . . ? C46 C45 C48 120.6(7) . . ? C45 C46 H46 119.5 . . ? C45 C46 C47 121.0(6) . . ? C47 C46 H46 119.5 . . ? C42 C47 H47 120.0 . . ? C46 C47 C42 119.9(6) . . ? C46 C47 H47 120.0 . . ? O11 C48 Zn6 76.3(4) . 1_665 ? O11 C48 C45 118.7(7) . . ? O12 C48 Zn6 47.7(3) . 1_665 ? O12 C48 O11 123.9(7) . . ? O12 C48 C45 117.4(8) . . ? C45 C48 Zn6 164.2(6) . 1_665 ? O13 C49 C50 118.2(6) . . ? O14 C49 O13 123.2(6) . . ? O14 C49 C50 118.6(6) . . ? C51 C50 C49 122.9(6) . . ? C51 C50 C55 117.4(6) . . ? C55 C50 C49 119.8(6) . . ? C50 C51 H51 119.6 . . ? C50 C51 C52 120.8(6) . . ? C52 C51 H51 119.6 . . ? C51 C52 H52 119.4 . . ? C53 C52 C51 121.1(6) . . ? C53 C52 H52 119.4 . . ? C52 C53 C56 122.1(5) . . ? C54 C53 C52 118.1(6) . . ? C54 C53 C56 119.6(5) . . ? C53 C54 H54 119.5 . . ? C53 C54 C55 121.0(6) . . ? C55 C54 H54 119.5 . . ? C50 C55 H55 119.2 . . ? C54 C55 C50 121.6(6) . . ? C54 C55 H55 119.2 . . ? N7 C56 C53 116.7(5) . . ? N9 C56 N7 125.6(5) . . ? N9 C56 C53 117.6(5) . . ? N7 C57 C59 116.1(5) . . ? N8 C57 N7 125.7(5) . . ? N8 C57 C59 118.2(5) . . ? N8 C58 N9 125.8(5) . . ? N8 C58 C66 118.7(5) . . ? N9 C58 C66 115.4(5) . . ? C60 C59 C57 120.9(5) . . ? C64 C59 C57 121.0(5) . . ? C64 C59 C60 118.0(5) . . ? C59 C60 H60 119.9 . . ? C61 C60 C59 120.2(6) . . ? C61 C60 H60 119.9 . . ? C60 C61 H61 119.3 . . ? C60 C61 C62 121.3(6) . . ? C62 C61 H61 119.3 . . ? C61 C62 C63 119.4(5) . . ? C61 C62 C65 120.3(6) . . ? C63 C62 C65 120.2(6) . . ? C62 C63 H63 120.6 . . ? C64 C63 C62 118.9(6) . . ? C64 C63 H63 120.6 . . ? C59 C64 H64 118.9 . . ? C63 C64 C59 122.2(6) . . ? C63 C64 H64 118.9 . . ? O15 C65 Zn8 74.4(4) . 1_455 ? O15 C65 O16 121.4(6) . . ? O15 C65 C62 119.8(7) . . ? O16 C65 Zn8 48.0(3) . 1_455 ? O16 C65 C62 118.7(7) . . ? C62 C65 Zn8 161.1(5) . 1_455 ? C67 C66 C58 118.7(5) . . ? C71 C66 C58 122.6(5) . . ? C71 C66 C67 118.6(5) . . ? C66 C67 H67 120.3 . . ? C66 C67 C68 119.5(6) . . ? C68 C67 H67 120.3 . . ? C67 C68 H68 119.1 . . ? C69 C68 C67 121.7(6) . . ? C69 C68 H68 119.1 . . ? C68 C69 C70 118.5(6) . . ? C68 C69 C72 120.0(6) . . ? C70 C69 C72 121.5(6) . . ? C69 C70 H70 120.2 . . ? C71 C70 C69 119.6(5) . . ? C71 C70 H70 120.2 . . ? C66 C71 C70 122.0(6) . . ? C66 C71 H71 119.0 . . ? C70 C71 H71 119.0 . . ? O18 C72 Zn2 63.9(4) . 1_445 ? O18 C72 O17 120.8(7) . . ? O18 C72 C69 120.9(8) . . ? O17 C72 Zn2 57.0(4) . 1_445 ? O17 C72 C69 118.3(7) . . ? C69 C72 Zn2 174.8(6) . 1_445 ? O19 C73 Zn9 46.7(3) . . ? O19 C73 C74 117.5(8) . . ? O20 C73 Zn9 76.1(5) . . ? O20 C73 O19 122.9(7) . . ? O20 C73 C74 119.6(8) . . ? C74 C73 Zn9 164.1(7) . . ? C75 C74 C73 120.3(8) . . ? C79 C74 C73 119.6(7) . . ? C79 C74 C75 120.1(6) . . ? C74 C75 H75 118.9 . . ? C74 C75 C76 122.2(6) . . ? C76 C75 H75 118.9 . . ? C75 C76 H76 121.1 . . ? C77 C76 C75 117.8(6) . . ? C77 C76 H76 121.1 . . ? C76 C77 C80 120.1(6) . . ? C78 C77 C76 119.4(6) . . ? C78 C77 C80 120.5(6) . . ? C77 C78 H78 119.9 . . ? C77 C78 C79 120.3(6) . . ? C79 C78 H78 119.9 . . ? C74 C79 C78 120.2(6) . . ? C74 C79 H79 119.9 . . ? C78 C79 H79 119.9 . . ? N10 C80 N12 126.0(5) . . ? N10 C80 C77 118.0(5) . . ? N12 C80 C77 116.0(5) . . ? N10 C81 C90 117.9(5) . . ? N11 C81 N10 124.9(5) . . ? N11 C81 C90 117.2(5) . . ? N11 C82 N12 126.1(5) . . ? N11 C82 C83 116.5(5) . . ? N12 C82 C83 117.4(5) . . ? C84 C83 C82 119.7(5) . . ? C88 C83 C82 120.8(6) . . ? C88 C83 C84 119.6(6) . . ? C83 C84 H84 119.7 . . ? C85 C84 C83 120.6(6) . . ? C85 C84 H84 119.7 . . ? C84 C85 H85 119.6 . . ? C84 C85 C86 120.7(7) . . ? C86 C85 H85 119.6 . . ? C85 C86 C89 123.2(7) . . ? C87 C86 C85 120.9(6) . . ? C87 C86 C89 116.0(7) . . ? C86 C87 H87 120.7 . . ? C86 C87 C88 118.6(6) . . ? C88 C87 H87 120.7 . . ? C83 C88 C87 119.7(6) . . ? C83 C88 H88 120.1 . . ? C87 C88 H88 120.1 . . ? C91 C90 C81 120.7(6) . . ? C91 C90 C95 119.9(6) . . ? C95 C90 C81 119.3(6) . . ? C90 C91 H91 120.1 . . ? C92 C91 C90 119.8(7) . . ? C92 C91 H91 120.1 . . ? C91 C92 H92 118.7 . . ? C93 C92 C91 122.7(7) . . ? C93 C92 H92 118.7 . . ? C92 C93 C94 117.9(7) . . ? C92 C93 C96 124.0(8) . . ? C94 C93 C96 117.9(8) . . ? C93 C94 H94 118.8 . . ? C93 C94 C95 122.5(7) . . ? C95 C94 H94 118.8 . . ? C90 C95 C94 117.0(6) . . ? C90 C95 H95 121.5 . . ? C94 C95 H95 121.5 . . ? O21 C96 Zn4 76.6(5) . 1_455 ? O21 C96 C93 109.5(10) . . ? O22 C96 Zn4 48.5(6) . 1_455 ? O22 C96 O21 124.4(11) . . ? O22 C96 C93 126.0(10) . . ? C93 C96 Zn4 171.5(7) . 1_455 ? N100 C100 N101 117.9(5) . . ? N100 C100 H100 121.0 . . ? N101 C100 H100 121.0 . . ? N100 C101 C104 134.7(7) . . ? C102 C101 N100 109.0(6) . . ? C102 C101 C104 116.3(7) . . ? N101 C102 N102 126.4(6) . . ? N101 C102 C101 109.2(6) . . ? C101 C102 N102 124.2(6) . . ? N102 C103 H103 115.1 . . ? N103 C103 N102 129.8(7) . . ? N103 C103 H103 115.1 . . ? N103 C104 C101 120.4(7) . . ? N104 C104 N103 116.7(7) . . ? N104 C104 C101 122.9(7) . . ? N105 C105 N106 117.8(5) . . ? N105 C105 H105 121.1 . . ? N106 C105 H105 121.1 . . ? N105 C106 N107 126.0(6) . . ? C107 C106 N105 110.0(5) . . ? C107 C106 N107 124.0(6) . . ? N106 C107 C108 132.8(6) . . ? C106 C107 N106 108.4(5) . . ? C106 C107 C108 118.8(6) . . ? N108 C108 C107 116.7(6) . . ? N109 C108 N108 118.6(6) . . ? N109 C108 C107 124.5(7) . . ? N107 C109 H109 115.6 . . ? N108 C109 N107 128.8(7) . . ? N108 C109 H109 115.6 . . ? N110 C110 N111 116.9(5) . . ? N110 C110 H110 121.5 . . ? N111 C110 H110 121.5 . . ? N112 C111 N111 127.7(6) . . ? N112 C111 C112 123.7(5) . . ? C112 C111 N111 108.6(5) . . ? N110 C112 C113 133.6(6) . . ? C111 C112 N110 108.8(5) . . ? C111 C112 C113 117.6(6) . . ? N113 C113 C112 119.1(6) . . ? N114 C113 N113 117.8(6) . . ? N114 C113 C112 123.1(6) . . ? N112 C114 H114 115.6 . . ? N113 C114 N112 128.8(6) . . ? N113 C114 H114 115.6 . . ? N115 C115 H115 122.5 . . ? N116 C115 N115 115.0(5) . . ? N116 C115 H115 122.5 . . ? N116 C116 C119 134.0(6) . . ? C117 C116 N116 108.3(5) . . ? C117 C116 C119 117.6(6) . . ? N115 C117 C116 108.9(6) . . ? N117 C117 N115 126.7(6) . . ? N117 C117 C116 124.4(5) . . ? N117 C118 H118 115.7 . . ? N118 C118 N117 128.6(6) . . ? N118 C118 H118 115.7 . . ? N118 C119 C116 118.3(6) . . ? N119 C119 N118 117.3(6) . . ? N119 C119 C116 124.3(6) . . ? N120 C120 N121 117.2(5) . . ? N120 C120 H120 121.4 . . ? N121 C120 H120 121.4 . . ? N121 C121 N122 124.7(6) . . ? C122 C121 N121 110.5(5) . . ? C122 C121 N122 124.8(5) . . ? N120 C122 C123 134.1(6) . . ? C121 C122 N120 108.2(5) . . ? C121 C122 C123 117.6(6) . . ? N123 C123 C122 119.5(6) . . ? N124 C123 N123 117.8(6) . . ? N124 C123 C122 122.8(6) . . ? N122 C124 N123 129.4(6) . . ? N122 C124 H124 115.3 . . ? N123 C124 H124 115.3 . . ? N129 C125 N128 115.8(5) . . ? N129 C125 H125 122.1 . . ? N128 C125 H125 122.1 . . ? N127 C126 N128 128.0(6) . . ? N127 C126 C129 124.8(5) . . ? N128 C126 C129 107.1(5) . . ? N126 C127 N127 128.8(6) . . ? N126 C127 H127 115.6 . . ? N127 C127 H127 115.6 . . ? N125 C128 N126 120.5(6) . . ? N125 C128 C129 121.7(7) . . ? N126 C128 C129 117.7(6) . . ? N129 C129 C126 110.4(5) . . ? N129 C129 C128 133.3(7) . . ? C126 C129 C128 116.3(6) . . ? C12 C13 H13 119.0 . . ? C14 C13 C12 122.1(6) . . ? C14 C13 H13 119.0 . . ? C89 O24 Zn7 105.2(6) . 1_556 ? C86 C89 Zn7 169.0(7) . 1_556 ? O24 C89 Zn7 48.2(4) . 1_556 ? O24 C89 C86 122.1(9) . . ? O24 C89 O23 122.7(8) . . ? O23 C89 Zn7 74.8(5) . 1_556 ? O23 C89 C86 115.1(8) . . ? C1S N1S C2S 120.0(8) . . ? C1S N1S C3S 119.0(9) . . ? C3S N1S C2S 120.6(8) . . ? N1S C2S H2SA 109.5 . . ? N1S C2S H2SB 109.5 . . ? N1S C2S H2SC 109.5 . . ? H2SA C2S H2SB 109.5 . . ? H2SA C2S H2SC 109.5 . . ? H2SB C2S H2SC 109.5 . . ? O1S C1S N1S 124.7(9) . . ? O1S C1S H1S 117.6 . . ? N1S C1S H1S 117.7 . . ? N1S C3S H3SA 109.5 . . ? N1S C3S H3SB 109.5 . . ? N1S C3S H3SC 109.5 . . ? H3SA C3S H3SB 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Zn1 O1 C1 O2 -0.4(8) . . . . ? Zn1 O1 C1 C2 -179.8(4) . . . . ? Zn1 O13 C49 O14 0.8(8) . . . . ? Zn1 O13 C49 C50 -179.4(5) . . . . ? Zn1 N116 C115 N115 165.9(4) . . . . ? Zn1 N116 C116 C117 -160.9(5) . . . . ? Zn1 N116 C116 C119 21.9(10) . . . . ? Zn1 N120 C120 N121 165.2(4) . . . . ? Zn1 N120 C122 C121 -161.0(4) . . . . ? Zn1 N120 C122 C123 16.9(11) . . . . ? Zn2 O10 C41 O9 -9.8(11) 1_565 . . . ? Zn2 O10 C41 C38 164.8(5) 1_565 . . . ? Zn2 O18 C72 O17 -2.6(7) 1_445 . . . ? Zn2 O18 C72 C69 177.6(5) 1_445 . . . ? Zn2 O17 C72 O18 2.8(7) 1_445 . . . ? Zn2 O17 C72 C69 -177.4(5) 1_445 . . . ? Zn2 N106 C105 N105 164.9(4) . . . . ? Zn2 N106 C107 C106 -161.6(4) . . . . ? Zn2 N106 C107 C108 19.5(11) . . . . ? Zn2 N110 C110 N111 160.2(4) . . . . ? Zn2 N110 C112 C111 -155.8(4) . . . . ? Zn2 N110 C112 C113 25.1(10) . . . . ? Zn3 O3 C17 O4 -4.3(8) 1_565 . . . ? Zn3 O3 C17 C14 174.3(6) 1_565 . . . ? Zn3 O4 C17 O3 4.8(8) 1_565 . . . ? Zn3 O4 C17 C14 -173.8(6) 1_565 . . . ? Zn3 N122 C121 N121 -4.1(8) . . . . ? Zn3 N122 C121 C122 175.1(4) . . . . ? Zn3 N122 C124 N123 -177.2(6) . . . . ? Zn3 N128 C125 N129 -177.8(4) . . . . ? Zn3 N128 C126 N127 -2.1(9) . . . . ? Zn3 N128 C126 C129 178.2(4) . . . . ? Zn4 O5 C24 O6 -1.9(12) 1_554 . . . ? Zn4 O5 C24 C21 -177.7(5) 1_554 . . . ? Zn4 O22 C96 O21 -10.8(14) 1_455 . . . ? Zn4 O22 C96 C93 171.7(7) 1_455 . . . ? Zn4 N129 C125 N128 148.0(4) 1_444 . . . ? Zn4 N129 C129 C126 -145.2(4) 1_444 . . . ? Zn4 N129 C129 C128 37.2(9) 1_444 . . . ? Zn4 N100 C100 N101 173.3(4) . . . . ? Zn4 N100 C101 C102 -170.3(4) . . . . ? Zn4 N100 C101 C104 9.0(11) . . . . ? Zn5 O8 C25 O7 1.9(9) . . . . ? Zn5 O8 C25 C26 -175.9(4) . . . . ? Zn5 N102 C102 N101 -10.9(8) . . . . ? Zn5 N102 C102 C101 163.8(5) . . . . ? Zn5 N102 C103 N103 -165.6(6) . . . . ? Zn5 N105 C105 N106 174.4(4) . . . . ? Zn5 N105 C106 N107 4.3(9) . . . . ? Zn5 N105 C106 C107 -173.6(4) . . . . ? Zn6 O12 C48 O11 4.1(8) 1_665 . . . ? Zn6 O12 C48 C45 -173.5(5) 1_665 . . . ? Zn6 N112 C111 N111 0.0(9) . . . . ? Zn6 N112 C111 C112 177.2(5) . . . . ? Zn6 N112 C114 N113 -176.9(6) . . . . ? Zn6 N115 C115 N116 -174.8(4) . . . . ? Zn6 N115 C117 N117 -6.5(9) . . . . ? Zn6 N115 C117 C116 174.2(4) . . . . ? Zn7 N121 C120 N120 -168.5(4) . . . . ? Zn7 N121 C121 N122 -12.7(9) . . . . ? Zn7 N121 C121 C122 168.0(4) . . . . ? Zn7 N127 C126 N128 -0.6(9) . . . . ? Zn7 N127 C126 C129 179.1(5) . . . . ? Zn7 N127 C127 N126 -174.8(6) . . . . ? Zn7 O24 C89 C86 -173.5(6) 1_556 . . . ? Zn7 O24 C89 O23 6.3(10) 1_556 . . . ? Zn8 O16 C65 O15 12.9(8) 1_455 . . . ? Zn8 O16 C65 C62 -163.5(5) 1_455 . . . ? Zn8 N111 C110 N110 -177.3(4) . . . . ? Zn8 N111 C111 N112 -5.3(9) . . . . ? Zn8 N111 C111 C112 177.1(4) . . . . ? Zn8 N117 C117 N115 -4.1(8) . . . . ? Zn8 N117 C117 C116 175.1(4) . . . . ? Zn8 N117 C118 N118 -173.8(6) . . . . ? Zn9 O19 C73 O20 1.5(10) . . . . ? Zn9 O19 C73 C74 -177.1(5) . . . . ? Zn9 N101 C100 N100 178.2(4) . . . . ? Zn9 N101 C102 N102 -2.2(9) . . . . ? Zn9 N101 C102 C101 -177.6(4) . . . . ? Zn9 N107 C106 N105 -20.4(9) . . . . ? Zn9 N107 C106 C107 157.2(5) . . . . ? Zn9 N107 C109 N108 -156.5(7) . . . . ? Zn9 C73 C74 C75 -10(2) . . . . ? Zn9 C73 C74 C79 169.0(16) . . . . ? O1 Zn1 O13 C49 175.1(4) . . . . ? O1 Zn1 N116 C115 98.1(4) . . . . ? O1 Zn1 N116 C116 -102.7(6) . . . . ? O1 Zn1 N120 C120 -13.2(5) . . . . ? O1 Zn1 N120 C122 146.7(6) . . . . ? O1 C1 C2 C3 11.4(9) . . . . ? O1 C1 C2 C7 -171.8(6) . . . . ? O2 C1 C2 C3 -168.0(6) . . . . ? O2 C1 C2 C7 8.8(9) . . . . ? O3 Zn3 O29 Zn7 169.1(3) 1_545 . . . ? O3 Zn3 N122 C121 -156.2(5) 1_545 . . . ? O3 Zn3 N122 C124 22.5(6) 1_545 . . . ? O3 Zn3 N128 C125 -10.3(5) 1_545 . . . ? O3 Zn3 N128 C126 174.4(5) 1_545 . . . ? O4 Zn3 O29 Zn7 -173.5(2) 1_545 . . . ? O4 Zn3 N122 C121 144.2(5) 1_545 . . . ? O4 Zn3 N122 C124 -37.1(6) 1_545 . . . ? O4 Zn3 N128 C125 39.8(6) 1_545 . . . ? O4 Zn3 N128 C126 -135.5(5) 1_545 . . . ? O5 Zn4 N100 C100 -30.3(5) 1_556 . . . ? O5 Zn4 N100 C101 139.8(6) 1_556 . . . ? O7 C25 C26 C27 -178.8(7) . . . . ? O7 C25 C26 C31 0.5(10) . . . . ? O8 Zn5 O25 Zn9 179.1(2) . . . . ? O8 Zn5 N102 C102 160.0(4) . . . . ? O8 Zn5 N102 C103 -33.4(6) . . . . ? O8 Zn5 N105 C105 44.8(6) . . . . ? O8 Zn5 N105 C106 -141.6(5) . . . . ? O8 C25 C26 C27 -0.9(10) . . . . ? O8 C25 C26 C31 178.3(6) . . . . ? O10 Zn2 N106 C105 117.1(5) 1_545 . . . ? O10 Zn2 N106 C107 -83.4(6) 1_545 . . . ? O10 Zn2 N110 C110 15.9(5) 1_545 . . . ? O10 Zn2 N110 C112 168.5(5) 1_545 . . . ? O12 Zn6 O28 Zn8 174.83(19) 1_445 . . . ? O12 Zn6 N112 C111 146.7(5) 1_445 . . . ? O12 Zn6 N112 C114 -33.7(6) 1_445 . . . ? O12 Zn6 N115 C115 41.3(5) 1_445 . . . ? O12 Zn6 N115 C117 -131.8(5) 1_445 . . . ? O13 Zn1 O1 C1 -178.4(4) . . . . ? O13 Zn1 N116 C115 -11.1(4) . . . . ? O13 Zn1 N116 C116 148.1(6) . . . . ? O13 Zn1 N120 C120 95.4(4) . . . . ? O13 Zn1 N120 C122 -104.7(6) . . . . ? O13 C49 C50 C51 -4.1(10) . . . . ? O13 C49 C50 C55 176.0(6) . . . . ? O14 C49 C50 C51 175.7(7) . . . . ? O14 C49 C50 C55 -4.2(10) . . . . ? O16 Zn8 O28 Zn6 -171.91(18) 1_655 . . . ? O16 Zn8 N111 C110 31.5(6) 1_655 . . . ? O16 Zn8 N111 C111 -142.2(5) 1_655 . . . ? O16 Zn8 N117 C117 149.7(4) 1_655 . . . ? O16 Zn8 N117 C118 -33.0(6) 1_655 . . . ? O19 Zn9 O25 Zn5 -179.0(2) . . . . ? O19 Zn9 N101 C100 40.8(6) . . . . ? O19 Zn9 N101 C102 -140.2(5) . . . . ? O19 Zn9 N107 C106 164.0(5) . . . . ? O19 Zn9 N107 C109 -36.7(6) . . . . ? O19 Zn9 C73 O20 -178.7(8) . . . . ? O19 Zn9 C73 C74 9.4(16) . . . . ? O19 C73 C74 C75 -2.5(11) . . . . ? O19 C73 C74 C79 176.7(7) . . . . ? O20 C73 C74 C75 178.8(7) . . . . ? O20 C73 C74 C79 -2.0(11) . . . . ? O22 Zn4 N100 C100 109.4(5) 1_655 . . . ? O22 Zn4 N100 C101 -80.5(6) 1_655 . . . ? O25 Zn5 O8 C25 -177.3(4) . . . . ? O25 Zn5 N102 C102 42.5(5) . . . . ? O25 Zn5 N102 C103 -150.8(5) . . . . ? O25 Zn5 N105 C105 166.3(5) . . . . ? O25 Zn5 N105 C106 -20.1(6) . . . . ? O25 Zn9 O19 C73 -176.9(5) . . . . ? O25 Zn9 N101 C100 161.8(5) . . . . ? O25 Zn9 N101 C102 -19.2(5) . . . . ? O25 Zn9 N107 C106 49.0(5) . . . . ? O25 Zn9 N107 C109 -151.7(6) . . . . ? O25 Zn9 C73 O19 4.3(6) . . . . ? O25 Zn9 C73 O20 -174.4(4) . . . . ? O25 Zn9 C73 C74 14(2) . . . . ? O18 Zn2 N106 C105 19.4(5) 1_665 . . . ? O18 Zn2 N106 C107 178.9(5) 1_665 . . . ? O18 Zn2 N110 C110 110.8(5) 1_665 . . . ? O18 Zn2 N110 C112 -96.6(5) 1_665 . . . ? O17 Zn2 N106 C105 -38.8(5) 1_665 . . . ? O17 Zn2 N106 C107 120.7(6) 1_665 . . . ? O17 Zn2 N110 C110 143.9(5) 1_665 . . . ? O17 Zn2 N110 C112 -63.5(5) 1_665 . . . ? O28 Zn6 N112 C111 35.2(5) . . . . ? O28 Zn6 N112 C114 -145.3(5) . . . . ? O28 Zn6 N115 C115 152.5(5) . . . . ? O28 Zn6 N115 C117 -20.7(5) . . . . ? O28 Zn8 N111 C110 147.6(5) . . . . ? O28 Zn8 N111 C111 -26.0(5) . . . . ? O28 Zn8 N117 C117 39.1(5) . . . . ? O28 Zn8 N117 C118 -143.6(5) . . . . ? O29 Zn3 N122 C121 42.8(5) . . . . ? O29 Zn3 N122 C124 -138.6(5) . . . . ? O29 Zn3 N128 C125 148.3(5) . . . . ? O29 Zn3 N128 C126 -27.0(5) . . . . ? O29 Zn7 N121 C120 150.8(5) . . . . ? O29 Zn7 N121 C121 -15.0(5) . . . . ? O29 Zn7 N127 C126 32.9(5) . . . . ? O29 Zn7 N127 C127 -148.7(5) . . . . ? N129 Zn4 N100 C100 -132.4(5) 1_666 . . . ? N129 Zn4 N100 C101 37.7(6) 1_666 . . . ? N1 C10 C18 C19 -165.8(5) . . . . ? N1 C10 C18 C23 12.3(9) . . . . ? N2 C9 C11 C12 4.1(8) . . . . ? N2 C9 C11 C16 -176.1(5) . . . . ? N3 C9 C11 C12 -176.2(6) . . . . ? N3 C9 C11 C16 3.6(8) . . . . ? N3 C10 C18 C19 13.7(8) . . . . ? N3 C10 C18 C23 -168.2(6) . . . . ? N4 C33 C35 C36 11.4(9) . . . . ? N4 C33 C35 C40 -171.6(5) . . . . ? N5 C34 C42 C43 174.1(6) . . . . ? N5 C34 C42 C47 -8.7(9) . . . . ? N6 C33 C35 C36 -168.3(5) . . . . ? N6 C33 C35 C40 8.7(8) . . . . ? N6 C34 C42 C43 -4.8(9) . . . . ? N6 C34 C42 C47 172.4(6) . . . . ? N7 C57 C59 C60 0.8(9) . . . . ? N7 C57 C59 C64 -176.8(6) . . . . ? N8 C57 C59 C60 -178.3(6) . . . . ? N8 C57 C59 C64 4.1(9) . . . . ? N8 C58 C66 C67 19.1(9) . . . . ? N8 C58 C66 C71 -163.6(6) . . . . ? N9 C58 C66 C67 -158.2(6) . . . . ? N9 C58 C66 C71 19.1(9) . . . . ? N10 C81 C90 C91 -3.2(9) . . . . ? N10 C81 C90 C95 178.8(6) . . . . ? N11 C81 C90 C91 176.9(6) . . . . ? N11 C81 C90 C95 -1.1(9) . . . . ? N11 C82 C83 C84 -10.0(8) . . . . ? N11 C82 C83 C88 169.3(6) . . . . ? N12 C82 C83 C84 169.9(6) . . . . ? N12 C82 C83 C88 -10.8(8) . . . . ? N100 C101 C102 N101 -1.7(7) . . . . ? N100 C101 C102 N102 -177.2(5) . . . . ? N100 C101 C104 N103 -179.1(6) . . . . ? N100 C101 C104 N104 -1.0(12) . . . . ? N101 Zn9 O19 C73 -58.9(5) . . . . ? N101 Zn9 O25 Zn5 47.7(2) . . . . ? N101 Zn9 N107 C106 -55.0(5) . . . . ? N101 Zn9 N107 C109 104.4(6) . . . . ? N101 Zn9 C73 O19 133.1(5) . . . . ? N101 Zn9 C73 O20 -45.6(5) . . . . ? N101 Zn9 C73 C74 142.5(19) . . . . ? N102 Zn5 O8 C25 68.5(5) . . . . ? N102 Zn5 O25 Zn9 -58.3(2) . . . . ? N102 Zn5 N105 C105 -88.0(5) . . . . ? N102 Zn5 N105 C106 85.6(5) . . . . ? N105 Zn5 O8 C25 -58.9(5) . . . . ? N105 Zn5 O25 Zn9 47.3(2) . . . . ? N105 Zn5 N102 C102 -62.5(5) . . . . ? N105 Zn5 N102 C103 104.2(5) . . . . ? N105 C106 C107 N106 -1.3(7) . . . . ? N105 C106 C107 C108 177.8(6) . . . . ? N106 Zn2 N110 C110 -122.4(5) . . . . ? N106 Zn2 N110 C112 30.2(5) . . . . ? N106 C107 C108 N108 -176.8(7) . . . . ? N106 C107 C108 N109 7.8(13) . . . . ? N107 Zn9 O19 C73 72.2(5) . . . . ? N107 Zn9 O25 Zn5 -58.7(2) . . . . ? N107 Zn9 N101 C100 -94.4(5) . . . . ? N107 Zn9 N101 C102 84.6(5) . . . . ? N107 Zn9 C73 O19 -117.1(5) . . . . ? N107 Zn9 C73 O20 64.2(5) . . . . ? N107 Zn9 C73 C74 -107.7(19) . . . . ? N107 C106 C107 N106 -179.2(6) . . . . ? N107 C106 C107 C108 -0.1(10) . . . . ? N110 Zn2 N106 C105 -132.4(5) . . . . ? N110 Zn2 N106 C107 27.1(6) . . . . ? N110 C112 C113 N113 -177.7(7) . . . . ? N110 C112 C113 N114 1.6(12) . . . . ? N111 Zn8 O28 Zn6 55.8(2) . . . . ? N111 Zn8 N117 C117 -63.9(5) . . . . ? N111 Zn8 N117 C118 113.4(5) . . . . ? N111 C111 C112 N110 -2.0(7) . . . . ? N111 C111 C112 C113 177.3(5) . . . . ? N112 Zn6 O28 Zn8 -62.0(2) . . . . ? N112 Zn6 N115 C115 -101.4(5) . . . . ? N112 Zn6 N115 C117 85.5(5) . . . . ? N112 C111 C112 N110 -179.6(5) . . . . ? N112 C111 C112 C113 -0.4(10) . . . . ? N115 Zn6 O28 Zn8 51.7(2) . . . . ? N115 Zn6 N112 C111 -70.5(5) . . . . ? N115 Zn6 N112 C114 109.1(6) . . . . ? N116 Zn1 O1 C1 72.1(4) . . . . ? N116 Zn1 O13 C49 -68.2(4) . . . . ? N116 Zn1 N120 C120 -142.5(4) . . . . ? N116 Zn1 N120 C122 17.4(6) . . . . ? N116 C116 C117 N115 0.1(7) . . . . ? N116 C116 C117 N117 -179.2(5) . . . . ? N116 C116 C119 N118 -178.0(6) . . . . ? N116 C116 C119 N119 1.0(11) . . . . ? N117 Zn8 O28 Zn6 -59.7(2) . . . . ? N117 Zn8 N111 C110 -106.9(5) . . . . ? N117 Zn8 N111 C111 79.5(5) . . . . ? N120 Zn1 O1 C1 -64.0(4) . . . . ? N120 Zn1 O13 C49 65.8(4) . . . . ? N120 Zn1 N116 C115 -136.5(4) . . . . ? N120 Zn1 N116 C116 22.7(6) . . . . ? N120 C122 C123 N123 -175.5(6) . . . . ? N120 C122 C123 N124 3.5(11) . . . . ? N121 Zn7 O29 Zn3 51.9(2) . . . . ? N121 Zn7 N127 C126 -71.8(5) . . . . ? N121 Zn7 N127 C127 106.7(6) . . . . ? N121 C121 C122 N120 -0.4(7) . . . . ? N121 C121 C122 C123 -178.7(5) . . . . ? N122 Zn3 O29 Zn7 -63.3(2) . . . . ? N122 Zn3 N128 C125 -108.1(5) . . . . ? N122 Zn3 N128 C126 76.6(5) . . . . ? N122 C121 C122 N120 -179.7(5) . . . . ? N122 C121 C122 C123 2.0(9) . . . . ? N125 C128 C129 N129 3.8(11) . . . . ? N125 C128 C129 C126 -173.7(6) . . . . ? N126 C128 C129 N129 -178.7(6) . . . . ? N126 C128 C129 C126 3.8(9) . . . . ? N127 Zn7 O29 Zn3 -57.7(2) . . . . ? N127 Zn7 N121 C120 -100.7(5) . . . . ? N127 Zn7 N121 C121 93.4(5) . . . . ? N127 C126 C129 N129 177.9(6) . . . . ? N127 C126 C129 C128 -4.0(9) . . . . ? N128 Zn3 O29 Zn7 52.2(2) . . . . ? N128 Zn3 N122 C121 -60.4(5) . . . . ? N128 Zn3 N122 C124 118.2(5) . . . . ? N128 C126 C129 N129 -2.3(7) . . . . ? N128 C126 C129 C128 175.7(5) . . . . ? C1 C2 C3 C4 173.5(5) . . . . ? C1 C2 C7 C6 -172.8(5) . . . . ? C2 C3 C4 C5 -0.4(9) . . . . ? C3 C2 C7 C6 4.0(9) . . . . ? C3 C4 C5 C6 3.3(9) . . . . ? C3 C4 C5 C8 -172.0(5) . . . . ? C4 C5 C6 C7 -2.6(9) . . . . ? C4 C5 C8 N1 166.5(5) . . . . ? C4 C5 C8 N2 -12.8(8) . . . . ? C5 C6 C7 C2 -1.1(9) . . . . ? C6 C5 C8 N1 -8.8(8) . . . . ? C6 C5 C8 N2 171.9(5) . . . . ? C7 C2 C3 C4 -3.3(9) . . . . ? C8 N1 C10 N3 -6.7(8) . . . . ? C8 N1 C10 C18 172.8(5) . . . . ? C8 N2 C9 N3 0.2(8) . . . . ? C8 N2 C9 C11 179.9(5) . . . . ? C8 C5 C6 C7 172.7(5) . . . . ? C9 N2 C8 N1 -3.9(8) . . . . ? C9 N2 C8 C5 175.4(5) . . . . ? C9 N3 C10 N1 3.5(8) . . . . ? C9 N3 C10 C18 -176.0(5) . . . . ? C9 C11 C12 C13 178.5(6) . . . . ? C9 C11 C16 C15 -177.9(6) . . . . ? C10 N1 C8 N2 6.9(8) . . . . ? C10 N1 C8 C5 -172.4(5) . . . . ? C10 N3 C9 N2 -0.1(8) . . . . ? C10 N3 C9 C11 -179.7(5) . . . . ? C10 C18 C19 C20 176.8(6) . . . . ? C10 C18 C23 C22 -177.3(6) . . . . ? C11 C12 C13 C14 -0.2(11) . . . . ? C12 C11 C16 C15 1.9(9) . . . . ? C14 C15 C16 C11 -1.1(10) . . . . ? C15 C14 C17 Zn3 -51(5) . . . 1_565 ? C15 C14 C17 O3 174.9(7) . . . . ? C15 C14 C17 O4 -6.4(11) . . . . ? C15 C14 C13 C12 1.0(11) . . . . ? C16 C11 C12 C13 -1.3(10) . . . . ? C17 Zn3 O29 Zn7 -177.0(2) 1_545 . . . ? C17 Zn3 N122 C121 174.6(5) 1_545 . . . ? C17 Zn3 N122 C124 -6.8(6) 1_545 . . . ? C17 Zn3 N128 C125 9.9(6) 1_545 . . . ? C17 Zn3 N128 C126 -165.5(5) 1_545 . . . ? C17 C14 C15 C16 178.4(6) . . . . ? C17 C14 C13 C12 -177.8(6) . . . . ? C18 C19 C20 C21 1.5(11) . . . . ? C19 C18 C23 C22 0.8(10) . . . . ? C19 C20 C21 C22 -1.0(11) . . . . ? C19 C20 C21 C24 178.6(7) . . . . ? C20 C21 C22 C23 0.3(12) . . . . ? C20 C21 C24 O5 24.3(12) . . . . ? C20 C21 C24 O6 -151.7(8) . . . . ? C21 C22 C23 C18 -0.2(12) . . . . ? C22 C21 C24 O5 -156.2(8) . . . . ? C22 C21 C24 O6 27.8(12) . . . . ? C23 C18 C19 C20 -1.3(10) . . . . ? C24 C21 C22 C23 -179.2(7) . . . . ? C25 C26 C27 C28 178.6(6) . . . . ? C25 C26 C31 C30 -178.5(6) . . . . ? C26 C27 C28 C29 1.4(10) . . . . ? C27 C26 C31 C30 0.8(10) . . . . ? C27 C28 C29 C30 -2.4(10) . . . . ? C27 C28 C29 C32 178.4(6) . . . . ? C28 C29 C30 C31 2.5(10) . . . . ? C28 C29 C32 N4 4.5(9) . . . . ? C28 C29 C32 N5 -176.5(6) . . . . ? C29 C30 C31 C26 -1.8(10) . . . . ? C30 C29 C32 N4 -174.7(5) . . . . ? C30 C29 C32 N5 4.3(8) . . . . ? C31 C26 C27 C28 -0.6(10) . . . . ? C32 N4 C33 N6 -0.7(8) . . . . ? C32 N4 C33 C35 179.6(5) . . . . ? C32 N5 C34 N6 -4.5(9) . . . . ? C32 N5 C34 C42 176.7(5) . . . . ? C32 C29 C30 C31 -178.2(6) . . . . ? C33 N4 C32 N5 3.7(9) . . . . ? C33 N4 C32 C29 -177.5(5) . . . . ? C33 N6 C34 N5 7.1(9) . . . . ? C33 N6 C34 C42 -174.0(5) . . . . ? C33 C35 C36 C37 173.1(6) . . . . ? C33 C35 C40 C39 -176.0(6) . . . . ? C34 N5 C32 N4 -1.3(9) . . . . ? C34 N5 C32 C29 179.9(5) . . . . ? C34 N6 C33 N4 -4.3(8) . . . . ? C34 N6 C33 C35 175.4(5) . . . . ? C34 C42 C43 C44 177.4(6) . . . . ? C34 C42 C47 C46 -176.0(6) . . . . ? C35 C36 C37 C38 3.4(10) . . . . ? C36 C35 C40 C39 1.0(9) . . . . ? C36 C37 C38 C39 0.1(10) . . . . ? C36 C37 C38 C41 -178.3(6) . . . . ? C37 C38 C39 C40 -2.9(10) . . . . ? C37 C38 C41 Zn2 -127.5(19) . . . 1_565 ? C37 C38 C41 O9 7.5(11) . . . . ? C37 C38 C41 O10 -167.6(6) . . . . ? C38 C39 C40 C35 2.3(10) . . . . ? C39 C38 C41 Zn2 54(2) . . . 1_565 ? C39 C38 C41 O9 -170.8(8) . . . . ? C39 C38 C41 O10 14.1(10) . . . . ? C40 C35 C36 C37 -3.9(9) . . . . ? C41 Zn2 N106 C105 132.3(5) 1_545 . . . ? C41 Zn2 N106 C107 -68.2(6) 1_545 . . . ? C41 Zn2 N110 C110 -13.2(5) 1_545 . . . ? C41 Zn2 N110 C112 139.3(6) 1_545 . . . ? C41 C38 C39 C40 175.4(6) . . . . ? C42 C43 C44 C45 -2.2(11) . . . . ? C43 C42 C47 C46 1.3(10) . . . . ? C43 C44 C45 C46 2.9(11) . . . . ? C43 C44 C45 C48 -175.2(6) . . . . ? C44 C45 C46 C47 -1.5(11) . . . . ? C44 C45 C48 Zn6 147.0(15) . . . 1_665 ? C44 C45 C48 O11 -12.9(10) . . . . ? C44 C45 C48 O12 164.9(7) . . . . ? C45 C46 C47 C42 -0.6(11) . . . . ? C46 C45 C48 Zn6 -31(2) . . . 1_665 ? C46 C45 C48 O11 169.0(7) . . . . ? C46 C45 C48 O12 -13.2(10) . . . . ? C47 C42 C43 C44 0.2(10) . . . . ? C48 Zn6 O28 Zn8 176.0(2) 1_445 . . . ? C48 Zn6 N112 C111 173.7(5) 1_445 . . . ? C48 Zn6 N112 C114 -6.7(6) 1_445 . . . ? C48 Zn6 N115 C115 13.1(5) 1_445 . . . ? C48 Zn6 N115 C117 -160.0(5) 1_445 . . . ? C48 C45 C46 C47 176.6(6) . . . . ? C49 C50 C51 C52 179.5(6) . . . . ? C49 C50 C55 C54 -179.4(7) . . . . ? C50 C51 C52 C53 -0.1(11) . . . . ? C51 C50 C55 C54 0.7(11) . . . . ? C51 C52 C53 C54 0.6(11) . . . . ? C51 C52 C53 C56 -175.0(6) . . . . ? C52 C53 C54 C55 -0.5(11) . . . . ? C52 C53 C56 N7 -2.3(9) . . . . ? C52 C53 C56 N9 178.5(6) . . . . ? C53 C54 C55 C50 -0.2(12) . . . . ? C54 C53 C56 N7 -177.9(6) . . . . ? C54 C53 C56 N9 2.8(9) . . . . ? C55 C50 C51 C52 -0.6(11) . . . . ? C56 N7 C57 N8 -3.1(9) . . . . ? C56 N7 C57 C59 177.9(5) . . . . ? C56 N9 C58 N8 -2.5(9) . . . . ? C56 N9 C58 C66 174.6(5) . . . . ? C56 C53 C54 C55 175.3(7) . . . . ? C57 N7 C56 N9 -2.0(9) . . . . ? C57 N7 C56 C53 178.8(5) . . . . ? C57 N8 C58 N9 -1.9(9) . . . . ? C57 N8 C58 C66 -178.8(5) . . . . ? C57 C59 C60 C61 -180.0(6) . . . . ? C57 C59 C64 C63 179.2(6) . . . . ? C58 N8 C57 N7 4.9(9) . . . . ? C58 N8 C57 C59 -176.1(5) . . . . ? C58 N9 C56 N7 4.5(9) . . . . ? C58 N9 C56 C53 -176.3(5) . . . . ? C58 C66 C67 C68 175.5(7) . . . . ? C58 C66 C71 C70 -177.5(6) . . . . ? C59 C60 C61 C62 2.5(11) . . . . ? C60 C59 C64 C63 1.5(10) . . . . ? C60 C61 C62 C63 -1.7(10) . . . . ? C60 C61 C62 C65 -177.8(6) . . . . ? C61 C62 C63 C64 0.8(9) . . . . ? C61 C62 C65 Zn8 130.0(15) . . . 1_455 ? C61 C62 C65 O15 -5.7(10) . . . . ? C61 C62 C65 O16 170.7(6) . . . . ? C62 C63 C64 C59 -0.7(10) . . . . ? C63 C62 C65 Zn8 -46.1(18) . . . 1_455 ? C63 C62 C65 O15 178.2(6) . . . . ? C63 C62 C65 O16 -5.4(9) . . . . ? C64 C59 C60 C61 -2.3(10) . . . . ? C65 Zn8 O28 Zn6 -171.4(2) 1_655 . . . ? C65 Zn8 N111 C110 2.4(6) 1_655 . . . ? C65 Zn8 N111 C111 -171.2(5) 1_655 . . . ? C65 Zn8 N117 C117 177.0(5) 1_655 . . . ? C65 Zn8 N117 C118 -5.6(6) 1_655 . . . ? C65 C62 C63 C64 177.0(6) . . . . ? C66 C67 C68 C69 0.8(12) . . . . ? C67 C66 C71 C70 -0.2(10) . . . . ? C67 C68 C69 C70 2.4(12) . . . . ? C67 C68 C69 C72 -178.1(7) . . . . ? C68 C69 C70 C71 -4.5(10) . . . . ? C68 C69 C72 Zn2 -1(6) . . . 1_445 ? C68 C69 C72 O18 -156.4(7) . . . . ? C68 C69 C72 O17 23.8(10) . . . . ? C69 C70 C71 C66 3.5(10) . . . . ? C70 C69 C72 Zn2 179(100) . . . 1_445 ? C70 C69 C72 O18 23.0(10) . . . . ? C70 C69 C72 O17 -156.8(6) . . . . ? C71 C66 C67 C68 -1.9(11) . . . . ? C72 Zn2 N106 C105 -9.7(5) 1_665 . . . ? C72 Zn2 N106 C107 149.8(6) 1_665 . . . ? C72 Zn2 N110 C110 132.6(5) 1_665 . . . ? C72 Zn2 N110 C112 -74.8(5) 1_665 . . . ? C72 C69 C70 C71 176.1(6) . . . . ? C73 Zn9 O25 Zn5 178.8(3) . . . . ? C73 Zn9 N101 C100 15.2(5) . . . . ? C73 Zn9 N101 C102 -165.7(5) . . . . ? C73 Zn9 N107 C106 -168.1(5) . . . . ? C73 Zn9 N107 C109 -8.8(6) . . . . ? C73 C74 C75 C76 -178.0(6) . . . . ? C73 C74 C79 C78 177.7(6) . . . . ? C74 C75 C76 C77 -1.1(10) . . . . ? C75 C74 C79 C78 -3.2(11) . . . . ? C75 C76 C77 C78 -0.1(9) . . . . ? C75 C76 C77 C80 -179.9(6) . . . . ? C76 C77 C78 C79 -0.3(9) . . . . ? C76 C77 C80 N10 -1.2(8) . . . . ? C76 C77 C80 N12 177.6(5) . . . . ? C77 C78 C79 C74 1.9(10) . . . . ? C78 C77 C80 N10 179.0(5) . . . . ? C78 C77 C80 N12 -2.2(8) . . . . ? C79 C74 C75 C76 2.8(11) . . . . ? C80 N10 C81 N11 2.1(8) . . . . ? C80 N10 C81 C90 -177.8(5) . . . . ? C80 N12 C82 N11 -0.2(8) . . . . ? C80 N12 C82 C83 180.0(5) . . . . ? C80 C77 C78 C79 179.5(6) . . . . ? C81 N10 C80 N12 0.5(8) . . . . ? C81 N10 C80 C77 179.1(5) . . . . ? C81 N11 C82 N12 2.4(8) . . . . ? C81 N11 C82 C83 -177.8(5) . . . . ? C81 C90 C91 C92 178.5(7) . . . . ? C81 C90 C95 C94 -179.4(7) . . . . ? C82 N11 C81 N10 -3.4(8) . . . . ? C82 N11 C81 C90 176.5(5) . . . . ? C82 N12 C80 N10 -1.4(8) . . . . ? C82 N12 C80 C77 180.0(5) . . . . ? C82 C83 C84 C85 178.7(6) . . . . ? C82 C83 C88 C87 -177.7(5) . . . . ? C83 C84 C85 C86 -1.0(11) . . . . ? C84 C83 C88 C87 1.6(9) . . . . ? C84 C85 C86 C87 1.6(11) . . . . ? C84 C85 C86 C89 -177.8(6) . . . . ? C85 C86 C87 C88 -0.6(10) . . . . ? C85 C86 C89 Zn7 148(3) . . . 1_556 ? C85 C86 C89 O24 174.3(8) . . . . ? C85 C86 C89 O23 -5.5(11) . . . . ? C86 C87 C88 C83 -1.0(9) . . . . ? C87 C86 C89 Zn7 -32(3) . . . 1_556 ? C87 C86 C89 O24 -5.2(11) . . . . ? C87 C86 C89 O23 175.0(7) . . . . ? C88 C83 C84 C85 -0.6(10) . . . . ? C90 C91 C92 C93 0.4(13) . . . . ? C91 C90 C95 C94 2.6(11) . . . . ? C91 C92 C93 C94 3.5(14) . . . . ? C91 C92 C93 C96 180.0(8) . . . . ? C92 C93 C94 C95 -4.4(14) . . . . ? C92 C93 C96 Zn4 -121(5) . . . 1_455 ? C92 C93 C96 O21 14.4(13) . . . . ? C92 C93 C96 O22 -167.8(11) . . . . ? C93 C94 C95 C90 1.3(13) . . . . ? C94 C93 C96 Zn4 56(5) . . . 1_455 ? C94 C93 C96 O21 -169.1(8) . . . . ? C94 C93 C96 O22 8.7(16) . . . . ? C95 C90 C91 C92 -3.5(11) . . . . ? C96 Zn4 N100 C100 128.0(5) 1_655 . . . ? C96 Zn4 N100 C101 -61.9(6) 1_655 . . . ? C96 C93 C94 C95 179.0(8) . . . . ? C100 N100 C101 C102 0.9(7) . . . . ? C100 N100 C101 C104 -179.7(7) . . . . ? C100 N101 C102 N102 177.0(6) . . . . ? C100 N101 C102 C101 1.6(6) . . . . ? C101 N100 C100 N101 0.1(7) . . . . ? C102 N101 C100 N100 -1.1(7) . . . . ? C102 N102 C103 N103 2.2(10) . . . . ? C102 C101 C104 N103 0.3(9) . . . . ? C102 C101 C104 N104 178.3(6) . . . . ? C103 N102 C102 N101 -179.1(6) . . . . ? C103 N102 C102 C101 -4.4(8) . . . . ? C103 N103 C104 N104 179.5(7) . . . . ? C103 N103 C104 C101 -2.3(10) . . . . ? C104 N103 C103 N102 1.0(12) . . . . ? C104 C101 C102 N101 178.8(5) . . . . ? C104 C101 C102 N102 3.3(9) . . . . ? C105 N105 C106 N107 179.0(6) . . . . ? C105 N105 C106 C107 1.1(7) . . . . ? C105 N106 C107 C106 0.8(7) . . . . ? C105 N106 C107 C108 -178.1(7) . . . . ? C106 N105 C105 N106 -0.6(7) . . . . ? C106 N107 C109 N108 4.9(12) . . . . ? C106 C107 C108 N108 4.4(10) . . . . ? C106 C107 C108 N109 -171.0(7) . . . . ? C107 N106 C105 N105 -0.1(7) . . . . ? C108 N108 C109 N107 -0.9(14) . . . . ? C109 N107 C106 N105 178.2(6) . . . . ? C109 N107 C106 C107 -4.2(9) . . . . ? C109 N108 C108 N109 171.6(8) . . . . ? C109 N108 C108 C107 -4.0(12) . . . . ? C110 N110 C112 C111 0.6(7) . . . . ? C110 N110 C112 C113 -178.4(7) . . . . ? C110 N111 C111 N112 179.9(6) . . . . ? C110 N111 C111 C112 2.4(7) . . . . ? C111 N111 C110 N110 -2.2(7) . . . . ? C111 N112 C114 N113 2.7(11) . . . . ? C111 C112 C113 N113 3.3(10) . . . . ? C111 C112 C113 N114 -177.3(7) . . . . ? C112 N110 C110 N111 1.1(7) . . . . ? C113 N113 C114 N112 0.1(13) . . . . ? C114 N112 C111 N111 -179.6(6) . . . . ? C114 N112 C111 C112 -2.4(9) . . . . ? C114 N113 C113 N114 177.4(7) . . . . ? C114 N113 C113 C112 -3.2(11) . . . . ? C115 N115 C117 N117 179.3(6) . . . . ? C115 N115 C117 C116 0.0(6) . . . . ? C115 N116 C116 C117 -0.2(6) . . . . ? C115 N116 C116 C119 -177.3(6) . . . . ? C116 N116 C115 N115 0.2(7) . . . . ? C117 N115 C115 N116 -0.1(7) . . . . ? C117 N117 C118 N118 3.8(10) . . . . ? C117 C116 C119 N118 5.0(9) . . . . ? C117 C116 C119 N119 -176.0(6) . . . . ? C118 N117 C117 N115 178.2(6) . . . . ? C118 N117 C117 C116 -2.6(8) . . . . ? C118 N118 C119 N119 176.7(6) . . . . ? C118 N118 C119 C116 -4.2(10) . . . . ? C119 N118 C118 N117 -0.4(11) . . . . ? C119 C116 C117 N115 177.8(5) . . . . ? C119 C116 C117 N117 -1.5(9) . . . . ? C120 N120 C122 C121 0.9(6) . . . . ? C120 N120 C122 C123 178.8(7) . . . . ? C120 N121 C121 N122 179.1(5) . . . . ? C120 N121 C121 C122 -0.2(6) . . . . ? C121 N121 C120 N120 0.8(7) . . . . ? C121 N122 C124 N123 1.6(10) . . . . ? C121 C122 C123 N123 2.2(9) . . . . ? C121 C122 C123 N124 -178.7(6) . . . . ? C122 N120 C120 N121 -1.1(7) . . . . ? C123 N123 C124 N122 2.3(11) . . . . ? C124 N122 C121 N121 177.1(6) . . . . ? C124 N122 C121 C122 -3.7(9) . . . . ? C124 N123 C123 N124 176.8(6) . . . . ? C124 N123 C123 C122 -4.1(9) . . . . ? C125 N129 C129 C126 1.4(7) . . . . ? C125 N129 C129 C128 -176.2(7) . . . . ? C125 N128 C126 N127 -178.1(6) . . . . ? C125 N128 C126 C129 2.2(6) . . . . ? C126 N127 C127 N126 3.8(11) . . . . ? C126 N128 C125 N129 -1.4(7) . . . . ? C127 N126 C128 N125 177.2(7) . . . . ? C127 N126 C128 C129 -0.3(10) . . . . ? C127 N127 C126 N128 -179.2(6) . . . . ? C127 N127 C126 C129 0.5(9) . . . . ? C128 N126 C127 N127 -3.9(12) . . . . ? C129 N129 C125 N128 0.0(7) . . . . ? C13 C14 C15 C16 -0.4(11) . . . . ? C13 C14 C17 Zn3 127(5) . . . 1_565 ? C13 C14 C17 O3 -6.3(11) . . . . ? C13 C14 C17 O4 172.3(7) . . . . ? O24 Zn7 O29 Zn3 174.3(2) 1_554 . . . ? O24 Zn7 N121 C120 42.9(5) 1_554 . . . ? O24 Zn7 N121 C121 -123.0(5) 1_554 . . . ? O24 Zn7 N127 C126 146.1(5) 1_554 . . . ? O24 Zn7 N127 C127 -35.5(6) 1_554 . . . ? C89 Zn7 O29 Zn3 174.9(2) 1_554 . . . ? C89 Zn7 N121 C120 15.8(5) 1_554 . . . ? C89 Zn7 N121 C121 -150.1(5) 1_554 . . . ? C89 Zn7 N127 C126 171.2(5) 1_554 . . . ? C89 Zn7 N127 C127 -10.4(6) 1_554 . . . ? C89 C86 C87 C88 178.8(6) . . . . ? C2S N1S C1S O1S 2.7(13) . . . . ? C3S N1S C1S O1S 175.0(8) . . . . ? _platon_squeeze_details ? loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.005 0.000 0.001 3767 1010 ' ' 2 0.000 0.000 0.500 324 77 ' ' 3 0.361 0.100 0.184 7 0 ' ' 4 0.639 0.900 0.816 8 0 ' ' _vrf_PLAT023_I ; PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 22.62 Deg. RESPONSE: Experiments were performed on Bruker SMART APEXII Diffractometer with Mo X-ray tube and low-temperature system (110K). Due to the porous nature of this compound, the diffraction from the crystal was very weak and there were no reflections after 2Theta=45deg, even after we used data collection time 60s/frame. The major Fourier peaks are easily found after XS, so we believe this structure to be well determined. ; # start Validation Reply Form _vrf_THETM01_I ; PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 22.62 Deg. RESPONSE: Experiments were performed on Bruker SMART APEXII Diffractometer with Mo X-ray tube and low-temperature system (110K). Due to the porous nature of this compound, the diffraction from the crystal was very weak and there were no reflections after 2Theta=45deg, even after we used data collection time 60s/frame. The major Fourier peaks are easily found after XS, so we believe this structure to be well determined. ; _database_code_depnum_ccdc_archive 'CCDC 962335' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_tmop_p-1_sq _audit_creation_date 2013-09-20 _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C184 H156 Cu12 N28 O84' _chemical_formula_sum 'C184 H156 Cu12 N28 O84' _chemical_formula_weight 4865.85 _chemical_melting_point ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system triclinic _space_group_IT_number 2 _space_group_name_H-M_alt 'P -1' _space_group_name_Hall '-P 1' loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 'x, y, z' 2 '-x, -y, -z' _cell_length_a 27.990(3) _cell_length_b 28.102(3) _cell_length_c 28.303(5) _cell_angle_alpha 109.319(2) _cell_angle_beta 106.426(2) _cell_angle_gamma 107.1820(10) _cell_volume 18196(4) _cell_formula_units_Z 2 _cell_measurement_reflns_used 71236 _cell_measurement_temperature 110(2) _cell_measurement_theta_max 26.00 _cell_measurement_theta_min 1.68 _exptl_absorpt_coefficient_mu 0.744 _exptl_absorpt_correction_T_max 0.8077 _exptl_absorpt_correction_T_min 0.7075 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details sadabs _exptl_crystal_colour blue-green _exptl_crystal_density_diffrn 0.888 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 4952.0 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.3 _exptl_special_details ; ? ; _diffrn_reflns_av_R_equivalents 0.0761 _diffrn_reflns_av_unetI/netI 0.1574 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 34 _diffrn_reflns_limit_k_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_number 190892 _diffrn_reflns_theta_full 26.00 _diffrn_reflns_theta_max 26.00 _diffrn_reflns_theta_min 1.68 _diffrn_ambient_temperature 110.15 _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.995 _diffrn_measured_fraction_theta_max 0.995 _diffrn_measurement_device_type 'Bruker SMART APEX II CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_source 'fine-focus sealed tube' _reflns_number_gt 27200 _reflns_number_total 71236 _reflns_threshold_expression >2sigma(I) _computing_cell_refinement ? _computing_data_collection ? _computing_data_reduction 'SAINT v7.68A (Bruker, 2009)' _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _refine_diff_density_max 2.219 _refine_diff_density_min -1.620 _refine_diff_density_rms 0.120 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.006 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 2158 _refine_ls_number_reflns 71236 _refine_ls_number_restraints 171 _refine_ls_R_factor_all 0.1691 _refine_ls_R_factor_gt 0.1014 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.099 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.1200P)^2^+12.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2622 _refine_ls_wR_factor_ref 0.2841 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All C(H,H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N10-C11 = C11-N12 = N12-C13 = C13-C14 = C14-C15 1.39 with sigma of 0.002 N10-N12 = N12-C14 = C14-N10 = C13-C15 2.408 with sigma of 0.003 C16-C14 1.508 with sigma of 0.002 C16-C13 = C16-C15 2.5 with sigma of 0.002 C49-N50 = C49B-N50B 1.45 with sigma of 0.002 N50-C51 = C51-N52 = N52-C53 = C53-C54 = C54-C55 1.39 with sigma of 0.002 N50-N52 = N52-C54 = C54-N50 = C53-C55 2.408 with sigma of 0.003 C56-C54 1.508 with sigma of 0.002 C56-C53 = C56-C55 2.5 with sigma of 0.002 N50B-C51B = C51B-N52B = N52B-C53B = C53B-C54B = C54B-C55B 1.39 with sigma of 0.002 N50B-N52B = N52B-C54B = C54B-N50B = C53B-C55B 2.408 with sigma of 0.003 C56B-C54B 1.508 with sigma of 0.002 C56B-C53B = C56B-C55B 2.5 with sigma of 0.002 O18B-C54B 2.1 with sigma of 0.002 N70-C71 = N70-C75 = N72-C71 = N72-C73 1.35 with sigma of 0.002 C74-C73 = C74-C75 1.39 with sigma of 0.002 C74-N70 = C74-N72 = C75-C73 = C75-C71 2.408 with sigma of 0.002 C76-C73 = C76-C75 2.5 with sigma of 0.002 C76-C74 1.508 with sigma of 0.002 O23-N70 = O24-N72 2.1 with sigma of 0.002 N110-C111 = N110-C115 = N112-C111 = N112-C113 1.35 with sigma of 0.002 C114-C113 = C114-C115 1.39 with sigma of 0.002 C114-N110 = C114-N112 = C115-C113 = C115-C111 2.408 with sigma of 0.002 N310-C311 = N310-C315 = N312-C311 = N312-C313 1.35 with sigma of 0.002 C314-C313 = C314-C315 1.39 with sigma of 0.002 C314-N310 = C314-N312 = C315-C313 = C315-C311 2.408 with sigma of 0.002 C116-C114 = C316-C314 1.508 with sigma of 0.002 C311-O35B = C313-O36B 1.28 with sigma of 0.002 C103-C104 = C105-C106 = C107-C108 1.39 with sigma of 0.001 C103-C105 = C105-C107 = C104-C106 2.408 with sigma of 0.001 C303-C304 = C305-C306 = C307-C308 1.39 with sigma of 0.001 C303-C305 = C305-C307 = C304-C306 2.408 with sigma of 0.001 N150-C151 = N150-C155 = N152-C151 = N152-C153 1.35 with sigma of 0.002 C154-C153 = C154-C155 1.39 with sigma of 0.002 C154-N150 = C154-N152 = C155-C153 = C155-C151 2.408 with sigma of 0.002 C156-C153 = C156-C155 2.5 with sigma of 0.002 C156-C154 1.508 with sigma of 0.002 O47-N152 = O48-N152 2.1 with sigma of 0.002 C149-N150 1.45 with sigma of 0.003 N230-C231 = N230-C235 = N232-C231 = N232-C233 1.35 with sigma of 0.002 C234-C233 = C234-C235 1.39 with sigma of 0.002 C234-N230 = C234-N232 = C235-C233 = C235-C231 2.408 with sigma of 0.002 C236-C233 = C236-C235 2.5 with sigma of 0.002 C236-C234 1.508 with sigma of 0.002 C226-C229 1.49 with sigma of 0.003 C229-N230 1.45 with sigma of 0.003 3. Restrained planarity C9, N10, C11, N12, C13, C14, C15, C16, O5, O6 with sigma of 0.001 C49, N50, C51, N52, C53, C54, C55, C56, O17, O18 with sigma of 0.001 C49B, N50B, C51B, N52B, C53B, C54B, C55B, C56B, O17B, O18B with sigma of 0.001 C103, C104, C105, C106, C107, C108, C109 with sigma of 0.001 C109, N110, C111, N112, C113, C114, C115, C116, O35, O36 with sigma of 0.001 C309, N310, C311, N312, C313, C314, C315, C316, O35B, O36B with sigma of 0.001 C103, C104, C105, C106, C107, C108 with sigma of 0.001 C303, C104, C305, C306, C307, C108 with sigma of 0.001 C229, N230, C231, N232, C233, C234, C235, C236 with sigma of 0.001 4. Uiso/Uaniso restraints and constraints Uanis(N10) = Uanis(C11) = Uanis(N12) = Uanis(C13) = Uanis(C14) = Uanis(C15) = Uanis(C16) = Uanis(O5) = Uanis(O6) Uanis(C49) = Uanis(N50) = Uanis(C51) = Uanis(N52) = Uanis(C53) = Uanis(C54) = Uanis(C55) = Uanis(C56) = Uanis(O17) = Uanis(O18) = Uanis(C49B) = Uanis(N50B) = Uanis(C51B) = Uanis(N52B) = Uanis(C53B) = Uanis(C54B) = Uanis(C55B) = Uanis(C56B) = Uanis(O17B) = Uanis(O18B) Uanis(C69) = Uanis(N70) = Uanis(C71) = Uanis(N72) = Uanis(C73) = Uanis(C74) = Uanis(C75) = Uanis(C76) = Uanis(O23) = Uanis(O24) = Uanis(C63) = Uanis(C64) = Uanis(C65) = Uanis(C66) = Uanis(C67) = Uanis(C68) Uanis(C309) = Uanis(N310) = Uanis(C311) = Uanis(N312) = Uanis(C313) = Uanis(C314) = Uanis(C315) = Uanis(C316) = Uanis(O35B) = Uanis(O36B) = Uanis(C109) = Uanis(N110) = Uanis(C111) = Uanis(N112) = Uanis(C113) = Uanis(C114) = Uanis(C115) = Uanis(C116) = Uanis(O35) = Uanis(O36) Uanis(C303) = Uanis(C304) = Uanis(C305) = Uanis(C306) = Uanis(C307) = Uanis(C308) Uanis(C149) = Uanis(N150) = Uanis(C151) = Uanis(N152) = Uanis(C153) = Uanis(C154) = Uanis(C155) = Uanis(C156) = Uanis(O47) = Uanis(O48) = Uanis(C143) = Uanis(C144) = Uanis(C145) = Uanis(C146) = Uanis(C147) = Uanis(C148) Uanis(C229) = Uanis(N230) = Uanis(C231) = Uanis(N232) = Uanis(C233) = Uanis(C234) = Uanis(C235) = Uanis(C236) = Uanis(O71) = Uanis(O72) = Uanis(C223) = Uanis(C224) = Uanis(C225) = Uanis(C226) = Uanis(C227) = Uanis(C228) Uanis(O2S) = Uanis(C1S) = Uanis(C2S) = Uanis(C3S) = Uanis(N4S) = Uanis(C5S) Uanis(O4S) = Uanis(C6S) = Uanis(C7S) = Uanis(N8S) = Uanis(C9S) = Uanis(C10S) Uanis(O8S) = Uanis(C11S) = Uanis(C12S) = Uanis(C13S) = Uanis(N14S) = Uanis(C15S) Uanis(O10S) = Uanis(C16S) = Uanis(C17S) = Uanis(N18S) = Uanis(C19S) = Uanis(C20S) 5. Others Sof(C49B)=Sof(H49C)=Sof(H49D)=Sof(N50B)=Sof(C51B)=Sof(N52B)=Sof(H52B)= Sof(C53B)=Sof(C54B)=Sof(C55B)=Sof(H55B)=Sof(C56B)=Sof(H56D)=Sof(H56E)= Sof(H56F)=Sof(O17B)=Sof(O18B)=1-FVAR(1) Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(N50)=Sof(C51)=Sof(N52)=Sof(H52)=Sof(C53)= Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(O17)= Sof(O18)=FVAR(1) Sof(C303)=Sof(H303)=Sof(C304)=Sof(C305)=Sof(H305)=Sof(C306)=Sof(C307)= Sof(H307)=Sof(C308)=Sof(C309)=Sof(H30A)=Sof(H30B)=Sof(N310)=Sof(C311)= Sof(N312)=Sof(H312)=Sof(C313)=Sof(C314)=Sof(C315)=Sof(H315)=Sof(C316)= Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(O35B)=Sof(O36B)=1-FVAR(2) Sof(C103)=Sof(H103)=Sof(C104)=Sof(C105)=Sof(H105)=Sof(C106)=Sof(C107)= Sof(H107)=Sof(C108)=Sof(C109)=Sof(H10A)=Sof(H10B)=Sof(N110)=Sof(C111)= Sof(N112)=Sof(H112)=Sof(C113)=Sof(C114)=Sof(C115)=Sof(H115)=Sof(C116)= Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(O35)=Sof(O36)=FVAR(2) 6.a Riding coordinates: C3S(H3SA,H3SB,H3SC), C5S(H5SA,H5SB,H5SC) 6.b Secondary CH2 refined with riding coordinates: C9(H9A,H9B), C29(H29A,H29B), C49(H49A,H49B), C49B(H49C,H49D), C69(H69A,H69B), C89(H89A,H89B), C109(H10A,H10B), C309(H30A,H30B), C129(H12A,H12B), C149(H14A, H14B), C169(H16D,H16E), C189(H18A,H18B), C209(H20A,H20B), C229(H22A,H22B) 6.c Me refined with riding coordinates: C16(H16A,H16B,H16C), C36(H36A,H36B,H36C), C56(H56A,H56B,H56C), C56B(H56D,H56E, H56F), C76(H76A,H76B,H76C), C96(H96A,H96B,H96C), C116(H11A,H11B,H11C), C316(H31A,H31B,H31C), C136(H13A,H13B,H13C), C156(H15A,H15B,H15C), C176(H17A, H17B,H17C), C196(H19A,H19B,H19C), C216(H21A,H21B,H21C), C236(H23A,H23B,H23C), C6S(H6SA,H6SB,H6SC), C9S(H9SA,H9SB,H9SC), C10S(H10C,H10D,H10E), C11S(H11D,H11E, H11F), C13S(H13D,H13E,H13F), C15S(H15D,H15E,H15F), C16S(H16F,H16G,H16H), C19S(H19D,H19E,H19F), C20S(H20C,H20D,H20E) 6.d Aromatic/amide H refined with riding coordinates: N12(H12), N32(H32), N72(H72), N92(H92), N132(H132), N152(H152), N172(H172), N192(H192), N212(H212), N232(H232), C3(H3), C5(H5), C7(H7), C15(H15), C23(H23), C25(H25), C27(H27), C35(H35), C43(H43), C45(H45), C47(H47), N52(H52), C55(H55), N52B(H52B), C55B(H55B), C63(H63), C65(H65), C67(H67), C75(H75), C83(H83), C85(H85), C87(H87), C95(H95), C103(H103), C105(H105), C107(H107), N112(H112), C115(H115), C303(H303), C305(H305), C307(H307), N312(H312), C315(H315), C123(H123), C125(H125), C127(H127), C135(H135), C143(H143), C145(H145), C147(H147), C155(H155), C163(H163), C165(H165), C167(H167), C175(H175), C183(H183), C185(H185), C187(H187), C195(H195), C204(H204), C206(H206), C208(H208), C215(H215), C223(H223), C225(H225), C227(H227), C235(H235) 6.e Fitted hexagon refined as free rotating group: C3(C4,C5,C6,C7,C8), C23(C24,C25,C26,C27,C28), C43(C44,C45,C46,C47,C48), C63(C64,C65,C66,C67,C68), C83(C84,C85,C86,C87,C88), C103(C104,C105,C106,C107, C108), C303(C304,C305,C306,C307,C308), C123(C124,C125,C126,C127,C128), C143(C144,C145,C146,C147,C148), C163(C164,C165,C166,C167,C168), C183(C184,C185, C186,C187,C188), C203(C204,C205,C206,C207,C208), C223(C224,C225,C226,C227,C228) 6.f Idealised Me refined as rotating group: C1S(H1SA,H1SB,H1SC) ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap 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 0.25986(3) 0.59144(4) 0.77214(4) 0.0478(2) Uani 1 1 d . . . Cu2 Cu 0.34599(4) 0.61975(4) 0.86185(4) 0.0485(2) Uani 1 1 d . . . Cu3 Cu -0.01851(4) 0.31672(4) 0.66428(4) 0.0563(3) Uani 1 1 d . . . Cu4 Cu -0.02326(4) 0.25676(4) 0.71911(4) 0.0523(3) Uani 1 1 d . . . Cu5 Cu -0.27877(3) 0.22483(4) 0.38843(4) 0.0471(2) Uani 1 1 d . . . Cu6 Cu -0.37116(3) 0.13626(4) 0.35388(4) 0.0476(2) Uani 1 1 d . . . Cu7 Cu -0.18499(4) 0.50046(4) 0.66750(4) 0.0511(2) Uani 1 1 d . . . Cu8 Cu -0.24672(4) 0.50181(4) 0.72341(4) 0.0469(2) Uani 1 1 d . . . Cu9 Cu -0.16669(4) 0.68636(4) 0.50506(4) 0.0517(2) Uani 1 1 d . . . Cu10 Cu -0.22334(4) 0.74702(4) 0.50546(4) 0.0486(2) Uani 1 1 d . . . Cu11 Cu 0.09451(4) 0.77778(4) 0.77496(4) 0.0494(2) Uani 1 1 d . . . Cu12 Cu 0.12272(4) 0.86708(4) 0.86628(3) 0.0496(2) Uani 1 1 d . . . O1 O 0.3125(2) 0.6496(2) 0.7653(2) 0.0578(13) Uani 1 1 d . . . O2 O 0.3878(2) 0.6730(2) 0.8408(2) 0.0585(14) Uani 1 1 d . . . O3 O 0.3237(2) 0.7610(2) 0.6667(2) 0.0539(13) Uani 1 1 d . . . O4 O 0.40284(19) 0.8339(2) 0.69426(19) 0.0522(12) Uani 1 1 d . . . O5 O 0.5503(3) 0.8975(4) 0.9252(4) 0.1671(18) Uani 1 1 d D . . O6 O 0.6474(3) 1.0391(4) 0.8916(4) 0.1671(18) Uani 1 1 d D . . O7 O 0.2199(2) 0.5358(2) 0.7911(2) 0.0579(13) Uani 1 1 d . . . O8 O 0.2922(2) 0.5632(2) 0.8686(2) 0.0590(14) Uani 1 1 d . . . O9 O 0.0511(2) 0.3701(2) 0.7280(2) 0.0629(14) Uani 1 1 d . . . O10 O 0.0501(2) 0.3175(2) 0.7730(2) 0.0617(14) Uani 1 1 d . . . O11 O 0.1643(2) 0.4279(2) 0.9895(2) 0.0708(16) Uani 1 1 d . . . O12 O 0.1111(3) 0.2459(3) 0.9594(3) 0.102(2) Uani 1 1 d . . . O13 O 0.3223(2) 0.6755(2) 0.8987(2) 0.0584(13) Uani 1 1 d . . . O14 O 0.2472(2) 0.6482(2) 0.8222(2) 0.0587(14) Uani 1 1 d . . . O15 O 0.1701(2) 0.8367(2) 0.9001(2) 0.0727(16) Uani 1 1 d . . . O16 O 0.1462(2) 0.7615(2) 0.8226(2) 0.0658(15) Uani 1 1 d . . . O19 O -0.0883(2) 0.2561(2) 0.6080(2) 0.0607(14) Uani 1 1 d . . . O20 O -0.0950(2) 0.2056(2) 0.6559(2) 0.0611(14) Uani 1 1 d . . . O21 O -0.2469(2) 0.1991(2) 0.4405(2) 0.0603(14) Uani 1 1 d . . . O22 O -0.3238(2) 0.1228(2) 0.4082(2) 0.0691(15) Uani 1 1 d . . . O23 O -0.3496(4) -0.0451(4) 0.4275(4) 0.1877(17) Uani 1 1 d D . . O24 O -0.2430(4) -0.1391(5) 0.3955(5) 0.1877(17) Uani 1 1 d D . . O25 O -0.0578(2) 0.3005(2) 0.7537(2) 0.0548(13) Uani 1 1 d . . . O26 O -0.0579(2) 0.3481(2) 0.7041(2) 0.0658(15) Uani 1 1 d . . . O27 O -0.1592(2) 0.4601(2) 0.7066(2) 0.0698(15) Uani 1 1 d . . . O28 O -0.2092(2) 0.4635(2) 0.7559(2) 0.0632(14) Uani 1 1 d . . . O29 O -0.1206(3) 0.4653(3) 0.9464(3) 0.110(2) Uani 1 1 d . . . O30 O -0.2857(3) 0.4476(3) 0.9483(3) 0.123(3) Uani 1 1 d . . . O31 O -0.2683(2) 0.1724(2) 0.3309(2) 0.0555(13) Uani 1 1 d . B . O32 O -0.3489(2) 0.0981(2) 0.2990(2) 0.0647(15) Uani 1 1 d . B . O33 O -0.1563(2) 0.1707(2) 0.2294(2) 0.0555(13) Uani 1 1 d . . . O34 O -0.1810(2) 0.0966(2) 0.1511(2) 0.0633(14) Uani 1 1 d . . . O37 O -0.3038(2) 0.2637(2) 0.4412(2) 0.0571(13) Uani 1 1 d . . . O38 O -0.3803(2) 0.1867(2) 0.4138(2) 0.0568(13) Uani 1 1 d . . . O39 O -0.2475(2) 0.4296(2) 0.61163(19) 0.0561(13) Uani 1 1 d . . . O40 O -0.2981(2) 0.4290(2) 0.66007(19) 0.0537(13) Uani 1 1 d . . . O41 O -0.5021(2) 0.3203(2) 0.5505(2) 0.0730(16) Uani 1 1 d . . . O42 O -0.5031(3) 0.3510(3) 0.7169(3) 0.117(3) Uani 1 1 d . . . O43 O -0.1294(2) 0.5716(2) 0.7303(2) 0.0608(14) Uani 1 1 d . . . O44 O -0.1834(2) 0.5730(2) 0.7765(2) 0.0647(15) Uani 1 1 d . . . O45 O 0.03788(19) 0.7401(2) 0.7939(2) 0.0545(13) Uani 1 1 d . . . O46 O 0.0600(2) 0.8179(2) 0.8702(2) 0.0605(14) Uani 1 1 d . . . O47 O 0.0940(3) 0.9186(3) 1.1187(3) 0.1295(10) Uani 1 1 d D . . O48 O -0.0548(2) 0.8742(3) 0.9878(3) 0.1295(10) Uani 1 1 d D . . O49 O -0.2204(2) 0.5419(2) 0.6391(2) 0.0595(14) Uani 1 1 d . . . O50 O -0.2758(2) 0.5401(2) 0.6840(2) 0.0579(13) Uani 1 1 d . . . O51 O -0.2082(2) 0.6563(2) 0.5422(2) 0.0587(14) Uani 1 1 d . . . O52 O -0.2537(2) 0.7099(2) 0.5454(2) 0.0625(14) Uani 1 1 d . . . O53 O -0.4496(3) 0.6281(3) 0.5503(3) 0.097(2) Uani 1 1 d . . . O54 O -0.4221(3) 0.8029(3) 0.5740(3) 0.100(2) Uani 1 1 d . . . O55 O 0.0726(2) 0.8844(2) 0.8176(2) 0.0591(14) Uani 1 1 d . . . O56 O 0.0458(2) 0.8057(2) 0.74076(19) 0.0574(13) Uani 1 1 d . . . O57 O -0.1133(2) 0.7504(2) 0.5772(2) 0.0602(14) Uani 1 1 d . . . O58 O -0.1602(2) 0.8034(2) 0.57539(19) 0.0576(13) Uani 1 1 d . . . O59 O -0.1423(5) 0.9575(4) 0.7415(4) 0.164(4) Uani 1 1 d . . . O60 O -0.1779(4) 1.0409(4) 0.6339(4) 0.151(3) Uani 1 1 d . . . O61 O -0.1344(2) 0.7255(2) 0.4683(2) 0.0596(14) Uani 1 1 d . . . O62 O -0.1836(2) 0.7765(2) 0.4663(2) 0.0617(14) Uani 1 1 d . . . O63 O -0.0197(2) 0.7243(2) 0.3666(2) 0.0649(15) Uani 1 1 d . . . O64 O -0.0141(2) 0.7765(2) 0.3221(2) 0.0637(14) Uani 1 1 d . . . O65 O -0.0620(3) 0.9232(3) 0.3135(3) 0.097(2) Uani 1 1 d . . . O66 O -0.2267(4) 0.8488(4) 0.1683(4) 0.154(4) Uani 1 1 d . . . O67 O -0.2758(2) 0.6811(2) 0.4344(2) 0.0624(14) Uani 1 1 d . . . O68 O -0.2273(2) 0.6300(2) 0.4332(2) 0.0608(14) Uani 1 1 d . . . O69 O -0.2845(2) 0.46195(19) 0.26586(19) 0.0523(12) Uani 1 1 d . . . O70 O -0.3566(2) 0.4395(2) 0.1882(2) 0.0604(14) Uani 1 1 d . . . O71 O -0.6261(4) 0.3957(4) 0.1149(4) 0.1514(13) Uani 1 1 d . . . O72 O -0.4816(4) 0.5303(4) 0.1225(4) 0.1514(13) Uani 1 1 d . . . N10 N 0.57238(11) 0.8740(3) 0.8540(4) 0.1671(18) Uani 1 1 d D . . N12 N 0.5985(2) 0.9705(3) 0.9115(3) 0.1671(18) Uani 1 1 d D . . H12 H 0.5991 0.9964 0.9399 0.201 Uiso 1 1 calc R . . N30 N 0.2044(3) 0.3784(3) 0.9486(3) 0.0683(19) Uani 1 1 d . . . N32 N 0.1401(3) 0.3365(3) 0.9755(3) 0.0698(19) Uani 1 1 d . . . H32 H 0.1177 0.3392 0.9917 0.084 Uiso 1 1 calc R . . N70 N -0.2737(4) -0.0217(4) 0.4912(4) 0.1877(17) Uani 1 1 d D . . N72 N -0.2896(4) -0.0940(4) 0.4103(3) 0.1877(17) Uani 1 1 d D . . H72 H -0.3098 -0.1165 0.3748 0.225 Uiso 1 1 calc R . . N90 N -0.1949(4) 0.3822(4) 0.8866(3) 0.077(2) Uani 1 1 d . . . N92 N -0.2048(3) 0.4554(3) 0.9437(3) 0.0715(19) Uani 1 1 d . . . H92 H -0.1901 0.4912 0.9666 0.086 Uiso 1 1 calc R . . N130 N -0.4765(2) 0.2688(3) 0.5896(3) 0.0580(17) Uani 1 1 d . . . N132 N -0.5030(3) 0.3351(3) 0.6338(3) 0.073(2) Uani 1 1 d . . . H132 H -0.5152 0.3606 0.6338 0.088 Uiso 1 1 calc R . . N150 N -0.0387(3) 0.8043(3) 0.9893(3) 0.1295(10) Uani 1 1 d D . . N152 N 0.0199(3) 0.8965(3) 1.0530(3) 0.1295(10) Uani 1 1 d D . . H152 H 0.0284 0.9323 1.0648 0.155 Uiso 1 1 calc R . . N170 N -0.3841(3) 0.6990(3) 0.6320(3) 0.072(2) Uani 1 1 d . . . N172 N -0.4352(3) 0.7160(3) 0.5633(3) 0.075(2) Uani 1 1 d . . . H172 H -0.4617 0.7028 0.5303 0.090 Uiso 1 1 calc R . . N190 N -0.0728(6) 1.0011(4) 0.7233(5) 0.126(4) Uani 1 1 d . . . N192 N -0.1603(4) 0.9979(4) 0.6852(5) 0.121(4) Uani 1 1 d . . . H192 H -0.1948 0.9853 0.6808 0.146 Uiso 1 1 calc R . . N210 N -0.1394(4) 0.8860(3) 0.3261(3) 0.074(2) Uani 1 1 d . . . N212 N -0.1452(4) 0.8867(3) 0.2431(4) 0.084(2) Uani 1 1 d . . . H212 H -0.1289 0.8964 0.2232 0.100 Uiso 1 1 calc R . . N230 N -0.48223(11) 0.53582(19) 0.2098(3) 0.1514(13) Uani 1 1 d D . . N232 N -0.5508(3) 0.4643(3) 0.1243(3) 0.1514(13) Uani 1 1 d D . . H232 H -0.5639 0.4476 0.0881 0.182 Uiso 1 1 calc R . . C1 C 0.3632(3) 0.6776(3) 0.8003(3) 0.0471(18) Uani 1 1 d . . . C2 C 0.3732(3) 0.7917(3) 0.6969(3) 0.0465(18) Uani 1 1 d . . . C3 C 0.37125(14) 0.73416(18) 0.74791(18) 0.0468(18) Uani 1 1 d G . . H3 H 0.3324 0.7151 0.7270 0.056 Uiso 1 1 calc R . . C4 C 0.39681(19) 0.72082(18) 0.7882(2) 0.0494(18) Uani 1 1 d G . . C5 C 0.4537(2) 0.7488(2) 0.81883(19) 0.064(2) Uani 1 1 d G . . H5 H 0.4711 0.7397 0.8464 0.077 Uiso 1 1 calc R . . C6 C 0.48497(14) 0.7901(2) 0.8092(2) 0.066(2) Uani 1 1 d G . . C7 C 0.45940(18) 0.80339(18) 0.7689(2) 0.059(2) Uani 1 1 d G . . H7 H 0.4808 0.8316 0.7623 0.071 Uiso 1 1 calc R . . C8 C 0.40254(19) 0.7754(2) 0.73826(18) 0.0463(18) Uani 1 1 d G . . C9 C 0.5467(2) 0.8171(4) 0.8407(4) 0.084(3) Uani 1 1 d D . . H9A H 0.5560 0.8134 0.8753 0.101 Uiso 1 1 calc R . . H9B H 0.5623 0.7966 0.8184 0.101 Uiso 1 1 calc R . . C11 C 0.57304(19) 0.9145(4) 0.8989(3) 0.1671(18) Uani 1 1 d D . . C13 C 0.6232(2) 0.9856(3) 0.8792(3) 0.1671(18) Uani 1 1 d D . . C14 C 0.62256(18) 0.9452(3) 0.8344(3) 0.1671(18) Uani 1 1 d D . . C15 C 0.59739(19) 0.8891(3) 0.8210(3) 0.1671(18) Uani 1 1 d D . . H15 H 0.5970 0.8614 0.7903 0.201 Uiso 1 1 calc R . . C16 C 0.6495(3) 0.9625(4) 0.8000(4) 0.1671(18) Uani 1 1 d D . . H16A H 0.6653 1.0032 0.8149 0.251 Uiso 1 1 calc R . . H16B H 0.6219 0.9453 0.7618 0.251 Uiso 1 1 calc R . . H16C H 0.6789 0.9500 0.8008 0.251 Uiso 1 1 calc R . . C21 C 0.2439(3) 0.5320(3) 0.8324(3) 0.0472(18) Uani 1 1 d . . . C22 C 0.0709(3) 0.3583(4) 0.7654(4) 0.058(2) Uani 1 1 d . . . C23 C 0.1580(2) 0.4476(2) 0.80436(18) 0.058(2) Uani 1 1 d G . . H23 H 0.1409 0.4531 0.7737 0.069 Uiso 1 1 calc R . . C24 C 0.2115(2) 0.48527(17) 0.8431(2) 0.0507(19) Uani 1 1 d G . . C25 C 0.23646(16) 0.47724(19) 0.88799(19) 0.0531(19) Uani 1 1 d G . . H25 H 0.2730 0.5030 0.9145 0.064 Uiso 1 1 calc R . . C26 C 0.2079(2) 0.4316(2) 0.89407(18) 0.057(2) Uani 1 1 d G . . C27 C 0.1544(2) 0.39395(18) 0.8553(2) 0.064(2) Uani 1 1 d G . . H27 H 0.1349 0.3627 0.8594 0.076 Uiso 1 1 calc R . . C28 C 0.12946(16) 0.40199(18) 0.8104(2) 0.0524(19) Uani 1 1 d G . . C29 C 0.2377(3) 0.4256(3) 0.9444(3) 0.068(2) Uani 1 1 d . . . H29A H 0.2713 0.4218 0.9427 0.081 Uiso 1 1 calc R . . H29B H 0.2495 0.4601 0.9781 0.081 Uiso 1 1 calc R . . C31 C 0.1692(4) 0.3843(4) 0.9726(3) 0.065(2) Uani 1 1 d . . . C33 C 0.1420(4) 0.2858(4) 0.9563(4) 0.076(3) Uani 1 1 d . . . C34 C 0.1795(4) 0.2827(4) 0.9301(4) 0.077(3) Uani 1 1 d . . . C35 C 0.2094(4) 0.3283(4) 0.9281(3) 0.072(2) Uani 1 1 d . . . H35 H 0.2350 0.3267 0.9123 0.086 Uiso 1 1 calc R . . C36 C 0.1829(5) 0.2299(5) 0.9066(4) 0.117(4) Uani 1 1 d . . . H36A H 0.2094 0.2341 0.8903 0.175 Uiso 1 1 calc R . . H36B H 0.1465 0.2010 0.8781 0.175 Uiso 1 1 calc R . . H36C H 0.1949 0.2190 0.9358 0.175 Uiso 1 1 calc R . . C41 C 0.2801(3) 0.6793(3) 0.8713(4) 0.0512(19) Uani 1 1 d . . . C42 C 0.1737(3) 0.7944(4) 0.8732(4) 0.057(2) Uani 1 1 d . A . C43 C 0.2264(2) 0.7360(2) 0.87575(16) 0.060(2) Uani 1 1 d G A . H43 H 0.2054 0.7139 0.8370 0.072 Uiso 1 1 calc R . . C44 C 0.2681(2) 0.72513(19) 0.9038(2) 0.056(2) Uani 1 1 d G . . C45 C 0.2989(2) 0.7574(2) 0.9604(2) 0.069(2) Uani 1 1 d G A . H45 H 0.3274 0.7500 0.9796 0.083 Uiso 1 1 calc R . . C46 C 0.2879(2) 0.8006(2) 0.98909(17) 0.073(2) Uani 1 1 d G . . C47 C 0.2462(2) 0.81146(19) 0.9611(2) 0.068(2) Uani 1 1 d G A . H47 H 0.2387 0.8410 0.9807 0.082 Uiso 1 1 calc R . . C48 C 0.2154(2) 0.7792(2) 0.9044(2) 0.061(2) Uani 1 1 d G . . C49 C 0.3216(9) 0.8410(2) 1.0459(5) 0.166(2) Uani 0.567(5) 1 d PD A 1 H49A H 0.3023 0.8645 1.0558 0.200 Uiso 0.567(5) 1 calc PR A 1 H49B H 0.3561 0.8655 1.0471 0.200 Uiso 0.567(5) 1 calc PR A 1 N50 N 0.3378(6) 0.82583(16) 1.0901(4) 0.166(2) Uani 0.567(5) 1 d PD A 1 C51 C 0.2995(5) 0.8182(3) 1.1125(5) 0.166(2) Uani 0.567(5) 1 d PD A 1 N52 N 0.3088(5) 0.8035(3) 1.1554(5) 0.166(2) Uani 0.567(5) 1 d PD A 1 H52 H 0.2847 0.7986 1.1697 0.200 Uiso 0.567(5) 1 calc PR A 1 C53 C 0.3563(5) 0.7964(3) 1.1757(4) 0.166(2) Uani 0.567(5) 1 d PD A 1 C54 C 0.3945(4) 0.8040(4) 1.1533(5) 0.166(2) Uani 0.567(5) 1 d PD A 1 C55 C 0.3861(6) 0.8187(3) 1.1105(5) 0.166(2) Uani 0.567(5) 1 d PD A 1 H55 H 0.4123 0.8239 1.0952 0.200 Uiso 0.567(5) 1 calc PR A 1 C56 C 0.4456(5) 0.7962(6) 1.1759(7) 0.166(2) Uani 0.567(5) 1 d PD A 1 H56A H 0.4454 0.7860 1.2058 0.250 Uiso 0.567(5) 1 calc PR A 1 H56B H 0.4783 0.8310 1.1901 0.250 Uiso 0.567(5) 1 calc PR A 1 H56C H 0.4465 0.7663 1.1464 0.250 Uiso 0.567(5) 1 calc PR A 1 O17 O 0.2563(6) 0.8250(5) 1.0929(6) 0.166(2) Uani 0.567(5) 1 d PD A 1 O18 O 0.3634(6) 0.7819(4) 1.2178(6) 0.166(2) Uani 0.567(5) 1 d PD A 1 C49B C 0.3099(3) 0.8258(11) 1.0478(8) 0.166(2) Uani 0.433(5) 1 d PD A 2 H49C H 0.2887 0.8011 1.0599 0.200 Uiso 0.433(5) 1 calc PR A 2 H49D H 0.3071 0.8618 1.0619 0.200 Uiso 0.433(5) 1 calc PR A 2 N50B N 0.3671(4) 0.8353(7) 1.0694(5) 0.166(2) Uani 0.433(5) 1 d PD A 2 C51B C 0.3847(5) 0.8005(6) 1.0875(5) 0.166(2) Uani 0.433(5) 1 d PD A 2 N52B N 0.4403(6) 0.8121(5) 1.1077(5) 0.166(2) Uani 0.433(5) 1 d PD A 2 H52B H 0.4515 0.7901 1.1192 0.200 Uiso 0.433(5) 1 calc PR A 2 C53B C 0.4782(4) 0.8585(5) 1.1097(4) 0.166(2) Uani 0.433(5) 1 d PD A 2 C54B C 0.4608(4) 0.8933(5) 1.0916(5) 0.166(2) Uani 0.433(5) 1 d PD A 2 C55B C 0.4054(5) 0.8823(7) 1.0713(5) 0.166(2) Uani 0.433(5) 1 d PD A 2 H55B H 0.3935 0.9061 1.0589 0.200 Uiso 0.433(5) 1 calc PR A 2 C56B C 0.5024(7) 0.9434(6) 1.0940(8) 0.166(2) Uani 0.433(5) 1 d PD A 2 H56D H 0.5395 0.9465 1.1114 0.250 Uiso 0.433(5) 1 calc PR A 2 H56E H 0.4999 0.9771 1.1157 0.250 Uiso 0.433(5) 1 calc PR A 2 H56F H 0.4947 0.9391 1.0565 0.250 Uiso 0.433(5) 1 calc PR A 2 O17B O 0.3594(9) 0.7627(9) 1.0883(7) 0.166(2) Uani 0.433(5) 1 d PD A 2 O18B O 0.5243(7) 0.8726(8) 1.1250(6) 0.166(2) Uani 0.433(5) 1 d PD A 2 C61 C -0.1113(3) 0.2170(3) 0.6161(3) 0.054(2) Uani 1 1 d . . . C62 C -0.2746(4) 0.1572(3) 0.4422(3) 0.054(2) Uani 1 1 d . . . C63 C -0.1954(6) 0.1812(4) 0.5268(6) 0.1877(17) Uani 1 1 d G . . H63 H -0.1770 0.2145 0.5251 0.225 Uiso 1 1 calc R . . C64 C -0.1701(4) 0.1711(5) 0.5700(5) 0.1877(17) Uani 1 1 d G . . C65 C -0.1971(6) 0.1224(6) 0.5724(4) 0.1877(17) Uani 1 1 d G . . H65 H -0.1798 0.1155 0.6019 0.225 Uiso 1 1 calc R . . C66 C -0.2494(6) 0.0836(4) 0.5316(6) 0.1877(17) Uani 1 1 d G . . C67 C -0.2747(4) 0.0936(5) 0.4884(5) 0.1877(17) Uani 1 1 d G . . H67 H -0.3105 0.0671 0.4605 0.225 Uiso 1 1 calc R . . C68 C -0.2477(6) 0.1424(6) 0.4860(4) 0.1877(17) Uani 1 1 d G . . C69 C -0.2818(7) 0.0257(7) 0.5284(7) 0.1877(17) Uani 1 1 d . . . H69A H -0.2695 0.0286 0.5661 0.225 Uiso 1 1 calc R . . H69B H -0.3216 0.0166 0.5144 0.225 Uiso 1 1 calc R . . C71 C -0.3079(4) -0.0594(5) 0.4377(4) 0.1877(17) Uani 1 1 d D . . C73 C -0.2413(4) -0.0954(5) 0.4355(3) 0.1877(17) Uani 1 1 d D . . C74 C -0.2061(3) -0.0576(4) 0.4910(3) 0.1877(17) Uani 1 1 d D . . C75 C -0.2250(4) -0.0216(5) 0.5196(3) 0.1877(17) Uani 1 1 d D . . H75 H -0.2044 0.0024 0.5581 0.225 Uiso 1 1 calc R . . C76 C -0.1655(5) -0.0728(6) 0.5233(4) 0.1877(17) Uani 1 1 d D . . H76A H -0.1564 -0.0983 0.4981 0.282 Uiso 1 1 calc R . . H76B H -0.1819 -0.0912 0.5426 0.282 Uiso 1 1 calc R . . H76C H -0.1319 -0.0389 0.5504 0.282 Uiso 1 1 calc R . . C81 C -0.0708(3) 0.3334(3) 0.7371(3) 0.055(2) Uani 1 1 d . . . C82 C -0.1763(3) 0.4486(3) 0.7401(3) 0.056(2) Uani 1 1 d . . . C83 C -0.1204(2) 0.3945(2) 0.74440(19) 0.056(2) Uani 1 1 d G . . H83 H -0.1108 0.4024 0.7173 0.067 Uiso 1 1 calc R . . C84 C -0.10220(19) 0.3606(2) 0.7636(2) 0.0528(19) Uani 1 1 d G . . C85 C -0.1162(2) 0.3491(2) 0.8032(2) 0.064(2) Uani 1 1 d G . . H85 H -0.1038 0.3259 0.8163 0.077 Uiso 1 1 calc R . . C86 C -0.1484(2) 0.3714(2) 0.82367(19) 0.058(2) Uani 1 1 d G . . C87 C -0.1666(2) 0.4053(2) 0.8045(2) 0.061(2) Uani 1 1 d G . . H87 H -0.1886 0.4206 0.8185 0.073 Uiso 1 1 calc R . . C88 C -0.1526(2) 0.41686(19) 0.7649(2) 0.0527(19) Uani 1 1 d G . . C89 C -0.1600(4) 0.3583(4) 0.8671(4) 0.080(3) Uani 1 1 d . . . H89A H -0.1784 0.3172 0.8524 0.096 Uiso 1 1 calc R . . H89B H -0.1246 0.3724 0.8990 0.096 Uiso 1 1 calc R . . C91 C -0.1707(4) 0.4361(5) 0.9280(4) 0.069(2) Uani 1 1 d . . . C93 C -0.2588(5) 0.4264(5) 0.9285(5) 0.095(3) Uani 1 1 d . . . C94 C -0.2826(4) 0.3684(5) 0.8855(4) 0.085(3) Uani 1 1 d . . . C95 C -0.2503(5) 0.3528(5) 0.8677(4) 0.097(3) Uani 1 1 d . . . H95 H -0.2667 0.3164 0.8378 0.116 Uiso 1 1 calc R . . C96 C -0.3437(5) 0.3308(6) 0.8631(6) 0.161(6) Uani 1 1 d . . . H96A H -0.3526 0.2941 0.8346 0.241 Uiso 1 1 calc R . . H96B H -0.3656 0.3475 0.8470 0.241 Uiso 1 1 calc R . . H96C H -0.3521 0.3266 0.8932 0.241 Uiso 1 1 calc R . . C101 C -0.3037(4) 0.1249(4) 0.2984(3) 0.055(2) Uani 1 1 d . . . C102 C -0.1868(3) 0.1224(4) 0.1929(3) 0.056(2) Uani 1 1 d . . . C103 C -0.2429(4) 0.1179(4) 0.2474(4) 0.039(3) Uani 0.555(4) 1 d PGD B 1 H103 H -0.2162 0.1536 0.2763 0.046 Uiso 0.555(4) 1 calc PR B 1 C104 C -0.2915(4) 0.0911(5) 0.2505(4) 0.061(5) Uani 0.555(4) 1 d PGD B 1 C105 C -0.3306(4) 0.0389(5) 0.2082(4) 0.074(5) Uani 0.555(4) 1 d PGD B 1 H105 H -0.3638 0.0206 0.2103 0.089 Uiso 0.555(4) 1 calc PR B 1 C106 C -0.3210(4) 0.0135(4) 0.1628(4) 0.068(5) Uani 0.555(4) 1 d PGD B 1 C107 C -0.2724(4) 0.0403(5) 0.1597(4) 0.073(5) Uani 0.555(4) 1 d PGD B 1 H107 H -0.2659 0.0229 0.1287 0.088 Uiso 0.555(4) 1 calc PR B 1 C108 C -0.2333(4) 0.0925(5) 0.2020(4) 0.060(5) Uani 0.555(4) 1 d PGD B 1 C109 C -0.3668(2) -0.0476(4) 0.1134(6) 0.0778(11) Uani 0.555(4) 1 d PD B 1 H10A H -0.3902 -0.0673 0.1276 0.093 Uiso 0.555(4) 1 calc PR B 1 H10B H -0.3908 -0.0432 0.0834 0.093 Uiso 0.555(4) 1 calc PR B 1 N110 N -0.3391(2) -0.0801(2) 0.0919(3) 0.0778(11) Uani 0.555(4) 1 d PD B 1 C111 C -0.3118(3) -0.1004(3) 0.1220(3) 0.0778(11) Uani 0.555(4) 1 d PD B 1 N112 N -0.2871(3) -0.1303(3) 0.0992(3) 0.0778(11) Uani 0.555(4) 1 d PD B 1 H112 H -0.2692 -0.1437 0.1181 0.093 Uiso 0.555(4) 1 calc PR B 1 C113 C -0.2890(3) -0.1402(3) 0.0482(4) 0.0778(11) Uani 0.555(4) 1 d PD B 1 C114 C -0.3171(3) -0.1195(3) 0.0166(3) 0.0778(11) Uani 0.555(4) 1 d PD B 1 C115 C -0.3427(3) -0.0885(3) 0.0404(3) 0.0778(11) Uani 0.555(4) 1 d PD B 1 H115 H -0.3623 -0.0735 0.0208 0.093 Uiso 0.555(4) 1 calc PR B 1 C116 C -0.3211(5) -0.1286(6) -0.0403(3) 0.0778(11) Uani 0.555(4) 1 d PD B 1 H11A H -0.3013 -0.1508 -0.0510 0.117 Uiso 0.555(4) 1 calc PR B 1 H11B H -0.3046 -0.0924 -0.0399 0.117 Uiso 0.555(4) 1 calc PR B 1 H11C H -0.3600 -0.1485 -0.0668 0.117 Uiso 0.555(4) 1 calc PR B 1 O35 O -0.3098(3) -0.0917(3) 0.1681(4) 0.0778(11) Uani 0.555(4) 1 d PD B 1 O36 O -0.2630(4) -0.1701(4) 0.0311(5) 0.0778(11) Uani 0.555(4) 1 d PD B 1 C303 C -0.2523(7) 0.1184(7) 0.2408(6) 0.074(4) Uani 0.445(4) 1 d PGD B 2 H303 H -0.2335 0.1580 0.2591 0.089 Uiso 0.445(4) 1 calc PR B 2 C304 C -0.2941(8) 0.0913(8) 0.2528(4) 0.074(4) Uani 0.445(4) 1 d PGD B 2 C305 C -0.3217(7) 0.0333(9) 0.2260(6) 0.074(4) Uani 0.445(4) 1 d PGD B 2 H305 H -0.3502 0.0148 0.2342 0.089 Uiso 0.445(4) 1 calc PR B 2 C306 C -0.3075(7) 0.0025(7) 0.1871(7) 0.074(4) Uani 0.445(4) 1 d PGD B 2 C307 C -0.2658(7) 0.0297(9) 0.1751(6) 0.074(4) Uani 0.445(4) 1 d PGD B 2 H307 H -0.2562 0.0086 0.1486 0.089 Uiso 0.445(4) 1 calc PR B 2 C308 C -0.2382(5) 0.0876(9) 0.2019(7) 0.074(4) Uani 0.445(4) 1 d PGD B 2 C309 C -0.3399(3) -0.0641(5) 0.1589(7) 0.0778(11) Uani 0.445(4) 1 d PD B 2 H30A H -0.3211 -0.0792 0.1813 0.093 Uiso 0.445(4) 1 calc PR B 2 H30B H -0.3781 -0.0752 0.1559 0.093 Uiso 0.445(4) 1 calc PR B 2 N310 N -0.3404(3) -0.0856(3) 0.1032(3) 0.0778(11) Uani 0.445(4) 1 d PD B 2 C311 C -0.3750(3) -0.0778(3) 0.0651(4) 0.0778(11) Uani 0.445(4) 1 d PD B 2 N312 N -0.3767(3) -0.0968(3) 0.0138(4) 0.0778(11) Uani 0.445(4) 1 d PD B 2 H312 H -0.3989 -0.0922 -0.0115 0.093 Uiso 0.445(4) 1 calc PR B 2 C313 C -0.3453(4) -0.1228(3) -0.0001(3) 0.0778(11) Uani 0.445(4) 1 d PD B 2 C314 C -0.3093(4) -0.1312(3) 0.0388(5) 0.0778(11) Uani 0.445(4) 1 d PD B 2 C315 C -0.3076(3) -0.1114(4) 0.0923(4) 0.0778(11) Uani 0.445(4) 1 d PD B 2 H315 H -0.2839 -0.1159 0.1204 0.093 Uiso 0.445(4) 1 calc PR B 2 C316 C -0.2745(6) -0.1601(5) 0.0232(10) 0.0778(11) Uani 0.445(4) 1 d PD B 2 H31A H -0.2816 -0.1700 -0.0155 0.117 Uiso 0.445(4) 1 calc PR B 2 H31B H -0.2840 -0.1941 0.0281 0.117 Uiso 0.445(4) 1 calc PR B 2 H31C H -0.2354 -0.1350 0.0468 0.117 Uiso 0.445(4) 1 calc PR B 2 O35B O -0.4058(4) -0.0537(4) 0.0752(5) 0.0778(11) Uani 0.445(4) 1 d PD B 2 O36B O -0.3494(5) -0.1395(5) -0.0495(3) 0.0778(11) Uani 0.445(4) 1 d PD B 2 C121 C -0.3461(3) 0.2361(3) 0.4442(3) 0.0461(18) Uani 1 1 d . . . C122 C -0.2891(3) 0.4072(3) 0.6200(3) 0.0485(19) Uani 1 1 d . . . C123 C -0.32029(17) 0.3230(2) 0.5313(2) 0.0528(19) Uani 1 1 d G . . H123 H -0.2876 0.3412 0.5283 0.063 Uiso 1 1 calc R . . C124 C -0.3575(2) 0.2688(2) 0.49179(17) 0.056(2) Uani 1 1 d G . . C125 C -0.40539(19) 0.24208(16) 0.49610(18) 0.059(2) Uani 1 1 d G . . H125 H -0.4308 0.2050 0.4691 0.071 Uiso 1 1 calc R . . C126 C -0.41601(17) 0.2696(2) 0.5399(2) 0.058(2) Uani 1 1 d G . . C127 C -0.3788(2) 0.3238(2) 0.57936(17) 0.058(2) Uani 1 1 d G . . H127 H -0.3860 0.3426 0.6093 0.070 Uiso 1 1 calc R . . C128 C -0.33092(19) 0.35048(16) 0.57505(18) 0.0451(17) Uani 1 1 d G . . C129 C -0.4688(3) 0.2377(3) 0.5415(3) 0.058(2) Uani 1 1 d . . . H12A H -0.5003 0.2279 0.5075 0.070 Uiso 1 1 calc R . . H12B H -0.4692 0.2024 0.5416 0.070 Uiso 1 1 calc R . . C131 C -0.4943(3) 0.3088(4) 0.5882(4) 0.058(2) Uani 1 1 d . . . C133 C -0.4941(4) 0.3243(5) 0.6796(4) 0.091(3) Uani 1 1 d . . . C134 C -0.4761(5) 0.2816(5) 0.6777(4) 0.095(3) Uani 1 1 d . . . C135 C -0.4679(4) 0.2562(4) 0.6324(4) 0.081(3) Uani 1 1 d . . . H135 H -0.4554 0.2279 0.6309 0.097 Uiso 1 1 calc R . . C136 C -0.4647(7) 0.2693(6) 0.7252(5) 0.163(6) Uani 1 1 d . . . H13A H -0.4529 0.2391 0.7179 0.244 Uiso 1 1 calc R . . H13B H -0.4983 0.2578 0.7312 0.244 Uiso 1 1 calc R . . H13C H -0.4355 0.3028 0.7582 0.244 Uiso 1 1 calc R . . C141 C -0.1412(3) 0.5946(3) 0.7686(3) 0.0516(19) Uani 1 1 d . . . C142 C 0.0305(3) 0.7675(4) 0.8337(4) 0.056(2) Uani 1 1 d . . . C143 C -0.0543(4) 0.6805(4) 0.8048(3) 0.1295(10) Uani 1 1 d G . . H143 H -0.0480 0.6627 0.7738 0.155 Uiso 1 1 calc R . . C144 C -0.0997(3) 0.6519(3) 0.8115(3) 0.1295(10) Uani 1 1 d G . . C145 C -0.1089(3) 0.6780(4) 0.8569(4) 0.1295(10) Uani 1 1 d G . . H145 H -0.1400 0.6585 0.8614 0.155 Uiso 1 1 calc R . . C146 C -0.0727(4) 0.7328(4) 0.8956(3) 0.1295(10) Uani 1 1 d G . . C147 C -0.0273(3) 0.7615(3) 0.8889(3) 0.1295(10) Uani 1 1 d G . . H147 H -0.0026 0.7989 0.9154 0.155 Uiso 1 1 calc R . . C148 C -0.0181(3) 0.7353(4) 0.8435(4) 0.1295(10) Uani 1 1 d G . . C149 C -0.0878(4) 0.7590(4) 0.9426(4) 0.1295(10) Uani 1 1 d D . . H14A H -0.1149 0.7732 0.9302 0.155 Uiso 1 1 calc R . . H14B H -0.1047 0.7305 0.9534 0.155 Uiso 1 1 calc R . . C151 C -0.0272(3) 0.8592(3) 1.0072(4) 0.1295(10) Uani 1 1 d D . . C153 C 0.0545(3) 0.8802(2) 1.0812(3) 0.1295(10) Uani 1 1 d D . . C154 C 0.0442(3) 0.8238(3) 1.0619(3) 0.1295(10) Uani 1 1 d D . . C155 C -0.0029(3) 0.7855(2) 1.0124(3) 0.1295(10) Uani 1 1 d D . . H155 H -0.0097 0.7474 0.9953 0.155 Uiso 1 1 calc R . . C156 C 0.0911(3) 0.8086(4) 1.0791(4) 0.1295(10) Uani 1 1 d D . . H15A H 0.1209 0.8396 1.1138 0.194 Uiso 1 1 calc R . . H15B H 0.1047 0.8012 1.0504 0.194 Uiso 1 1 calc R . . H15C H 0.0783 0.7751 1.0844 0.194 Uiso 1 1 calc R . . C161 C -0.2547(3) 0.5549(3) 0.6539(3) 0.057(2) Uani 1 1 d . . . C162 C -0.2386(3) 0.6763(3) 0.5572(3) 0.0486(18) Uani 1 1 d . . . C163 C -0.25215(19) 0.6126(2) 0.6026(2) 0.0531(19) Uani 1 1 d G . . H163 H -0.2262 0.6014 0.5924 0.064 Uiso 1 1 calc R . . C164 C -0.2756(2) 0.59105(18) 0.63254(19) 0.0469(18) Uani 1 1 d G . . C165 C -0.3135(2) 0.6074(2) 0.64751(19) 0.058(2) Uani 1 1 d G . . H165 H -0.3296 0.5927 0.6680 0.069 Uiso 1 1 calc R . . C166 C -0.3280(2) 0.6453(2) 0.6326(2) 0.066(2) Uani 1 1 d G . . C167 C -0.3045(2) 0.6668(2) 0.6027(2) 0.067(2) Uani 1 1 d G . . H167 H -0.3144 0.6927 0.5924 0.081 Uiso 1 1 calc R . . C168 C -0.2666(2) 0.6505(2) 0.58768(19) 0.0510(19) Uani 1 1 d G . . C169 C -0.3677(4) 0.6640(4) 0.6521(4) 0.070(2) Uani 1 1 d . . . H16D H -0.4011 0.6304 0.6409 0.084 Uiso 1 1 calc R . . H16E H -0.3501 0.6840 0.6929 0.084 Uiso 1 1 calc R . . C171 C -0.4247(4) 0.6770(5) 0.5795(4) 0.068(2) Uani 1 1 d . . . C173 C -0.4084(4) 0.7731(4) 0.5937(4) 0.078(3) Uani 1 1 d . . . C174 C -0.3644(5) 0.7951(4) 0.6475(5) 0.090(3) Uani 1 1 d . . . C175 C -0.3532(4) 0.7576(5) 0.6640(4) 0.086(3) Uani 1 1 d . . . H175 H -0.3233 0.7715 0.6986 0.103 Uiso 1 1 calc R . . C176 C -0.3320(5) 0.8586(5) 0.6858(5) 0.133(4) Uani 1 1 d . . . H17A H -0.3042 0.8652 0.7204 0.200 Uiso 1 1 calc R . . H17B H -0.3575 0.8740 0.6938 0.200 Uiso 1 1 calc R . . H17C H -0.3137 0.8767 0.6675 0.200 Uiso 1 1 calc R . . C181 C 0.0442(3) 0.8501(3) 0.7679(3) 0.0504(19) Uani 1 1 d . . . C182 C -0.1198(3) 0.7937(4) 0.5975(3) 0.057(2) Uani 1 1 d . . . C183 C -0.0363(2) 0.82602(18) 0.6821(2) 0.054(2) Uani 1 1 d G . . H183 H -0.0355 0.7910 0.6658 0.065 Uiso 1 1 calc R . . C184 C 0.00205(19) 0.8651(2) 0.7356(2) 0.0541(19) Uani 1 1 d G . . C185 C 0.0008(2) 0.9164(2) 0.75950(18) 0.073(2) Uani 1 1 d G . . H185 H 0.0271 0.9431 0.7960 0.087 Uiso 1 1 calc R . . C186 C -0.0387(3) 0.92856(19) 0.7300(2) 0.077(3) Uani 1 1 d G . . C187 C -0.0771(2) 0.8895(2) 0.6766(2) 0.077(3) Uani 1 1 d G . . H187 H -0.1042 0.8978 0.6564 0.092 Uiso 1 1 calc R . . C188 C -0.0759(2) 0.8382(2) 0.65263(17) 0.059(2) Uani 1 1 d G . . C189 C -0.0366(4) 0.9856(4) 0.7593(4) 0.101(3) Uani 1 1 d . . . H18A H -0.0474 0.9867 0.7899 0.122 Uiso 1 1 calc R . . H18B H 0.0019 1.0141 0.7757 0.122 Uiso 1 1 calc R . . C191 C -0.1229(8) 0.9862(6) 0.7174(7) 0.141(5) Uani 1 1 d . . . C193 C -0.1438(5) 1.0281(6) 0.6611(6) 0.118(4) Uani 1 1 d . . . C194 C -0.0890(6) 1.0453(5) 0.6648(5) 0.109(4) Uani 1 1 d . . . C195 C -0.0545(5) 1.0282(6) 0.6934(6) 0.126(5) Uani 1 1 d . . . H195 H -0.0193 1.0346 0.6930 0.151 Uiso 1 1 calc R . . C196 C -0.0686(5) 1.0792(4) 0.6351(5) 0.119(4) Uani 1 1 d . . . H19A H -0.0300 1.0868 0.6429 0.178 Uiso 1 1 calc R . . H19B H -0.0716 1.1146 0.6486 0.178 Uiso 1 1 calc R . . H19C H -0.0912 1.0576 0.5952 0.178 Uiso 1 1 calc R . . C201 C -0.1494(3) 0.7578(4) 0.4556(3) 0.057(2) Uani 1 1 d . . . C202 C -0.0296(3) 0.7604(4) 0.3532(3) 0.061(2) Uani 1 1 d . . . C203 C -0.1200(2) 0.7856(2) 0.4269(2) 0.0517(19) Uani 1 1 d G . . C204 C -0.0877(2) 0.76349(18) 0.4063(2) 0.054(2) Uani 1 1 d G . . H204 H -0.0830 0.7332 0.4117 0.065 Uiso 1 1 calc R . . C205 C -0.0622(2) 0.7857(2) 0.3780(2) 0.058(2) Uani 1 1 d G . . C206 C -0.0690(2) 0.8300(2) 0.3702(2) 0.062(2) Uani 1 1 d G . . H206 H -0.0515 0.8451 0.3509 0.075 Uiso 1 1 calc R . . C207 C -0.1013(2) 0.8521(2) 0.3908(2) 0.075(3) Uani 1 1 d G . . C208 C -0.1268(2) 0.8299(2) 0.4191(2) 0.064(2) Uani 1 1 d G . . H208 H -0.1488 0.8450 0.4331 0.076 Uiso 1 1 calc R . . C209 C -0.1082(5) 0.9023(4) 0.3843(4) 0.088(3) Uani 1 1 d . . . H20A H -0.1278 0.9156 0.4059 0.106 Uiso 1 1 calc R . . H20B H -0.0714 0.9333 0.3986 0.106 Uiso 1 1 calc R . . C211 C -0.1121(6) 0.9008(5) 0.2958(4) 0.082(3) Uani 1 1 d . . . C213 C -0.2016(6) 0.8587(5) 0.2182(6) 0.112(4) Uani 1 1 d . . . C214 C -0.2284(6) 0.8439(6) 0.2504(6) 0.109(4) Uani 1 1 d . . . C215 C -0.1950(6) 0.8592(5) 0.3012(6) 0.101(3) Uani 1 1 d . . . H215 H -0.2122 0.8501 0.3236 0.121 Uiso 1 1 calc R . . C216 C -0.2880(6) 0.8148(7) 0.2237(7) 0.189(7) Uani 1 1 d . . . H21A H -0.3017 0.8067 0.2497 0.284 Uiso 1 1 calc R . . H21B H -0.2993 0.7797 0.1914 0.284 Uiso 1 1 calc R . . H21C H -0.3032 0.8382 0.2119 0.284 Uiso 1 1 calc R . . C221 C -0.2676(3) 0.6399(3) 0.4119(3) 0.053(2) Uani 1 1 d . . . C222 C -0.3243(3) 0.4685(3) 0.2384(4) 0.0518(19) Uani 1 1 d . . . C223 C -0.2993(3) 0.5523(4) 0.3261(4) 0.1514(13) Uani 1 1 d G . . H223 H -0.2684 0.5472 0.3442 0.182 Uiso 1 1 calc R . . C224 C -0.3083(3) 0.5973(4) 0.3543(3) 0.1514(13) Uani 1 1 d G . . C225 C -0.3535(4) 0.6047(3) 0.3278(4) 0.1514(13) Uani 1 1 d G . . H225 H -0.3597 0.6355 0.3470 0.182 Uiso 1 1 calc R . . C226 C -0.3897(3) 0.5673(4) 0.2732(4) 0.1514(13) Uani 1 1 d GD . . C227 C -0.3806(3) 0.5223(4) 0.2450(3) 0.1514(13) Uani 1 1 d G . . H227 H -0.4054 0.4967 0.2077 0.182 Uiso 1 1 calc R . . C228 C -0.3354(4) 0.5148(3) 0.2715(4) 0.1514(13) Uani 1 1 d G . . C229 C -0.4315(2) 0.5849(3) 0.2480(4) 0.1514(13) Uani 1 1 d D . . H22A H -0.4378 0.6100 0.2772 0.182 Uiso 1 1 calc R . . H22B H -0.4182 0.6054 0.2284 0.182 Uiso 1 1 calc R . . C231 C -0.5019(3) 0.5104(3) 0.1537(3) 0.1514(13) Uani 1 1 d D . . C233 C -0.5801(2) 0.4432(2) 0.1496(3) 0.1514(13) Uani 1 1 d D . . C234 C -0.5604(2) 0.4688(2) 0.2070(3) 0.1514(13) Uani 1 1 d D . . C235 C -0.5099(2) 0.5165(2) 0.2375(2) 0.1514(13) Uani 1 1 d D . . H235 H -0.4951 0.5351 0.2767 0.182 Uiso 1 1 calc R . . C236 C -0.5920(4) 0.4462(4) 0.2351(4) 0.1514(13) Uani 1 1 d D . . H23A H -0.6257 0.4127 0.2074 0.227 Uiso 1 1 calc R . . H23B H -0.6017 0.4744 0.2559 0.227 Uiso 1 1 calc R . . H23C H -0.5693 0.4366 0.2603 0.227 Uiso 1 1 calc R . . O1S O 0.1930(3) 0.5728(4) 0.6967(3) 0.138(3) Uani 1 1 d . . . O2S O 0.4115(3) 0.6364(4) 0.9344(3) 0.1352(17) Uani 1 1 d . . . O3S O -0.0174(4) 0.3677(5) 0.6198(4) 0.189(4) Uani 1 1 d . . . O4S O -0.0318(3) 0.2070(3) 0.7610(3) 0.1084(13) Uani 1 1 d . . . O5S O -0.2023(3) 0.2942(3) 0.4098(3) 0.125(3) Uani 1 1 d . . . O6S O -0.4464(2) 0.0667(2) 0.3272(3) 0.0886(19) Uani 1 1 d . . . O7S O -0.1344(4) 0.4933(4) 0.6217(4) 0.170(4) Uani 1 1 d . . . O8S O -0.2873(3) 0.5122(3) 0.7759(3) 0.1294(16) Uani 1 1 d . . . O9S O -0.1171(4) 0.6393(4) 0.5060(4) 0.156(3) Uani 1 1 d . . . O10S O -0.2763(3) 0.7872(3) 0.4995(3) 0.1006(12) Uani 1 1 d . . . O11S O 0.0722(4) 0.7088(3) 0.6980(3) 0.145(3) Uani 1 1 d . . . O12S O 0.1485(2) 0.9360(2) 0.9443(2) 0.0729(16) Uani 1 1 d . . . N4S N 0.4043(4) 0.5812(5) 0.9745(4) 0.1352(17) Uani 1 1 d . . . N8S N -0.0237(4) 0.1549(4) 0.8027(4) 0.1084(13) Uani 1 1 d . . . N14S N -0.3275(4) 0.4918(5) 0.8319(5) 0.1294(16) Uani 1 1 d . . . N18S N -0.3250(4) 0.8372(4) 0.5116(4) 0.1006(12) Uani 1 1 d . . . C1S C 0.3743(5) 0.6455(6) 1.0082(5) 0.1352(17) Uani 1 1 d . . . H1SA H 0.3501 0.6165 1.0135 0.203 Uiso 1 1 calc R . . H1SB H 0.3531 0.6626 0.9917 0.203 Uiso 1 1 calc R . . H1SC H 0.4044 0.6742 1.0439 0.203 Uiso 1 1 calc R . . C2S C 0.3996(6) 0.6178(7) 0.9674(6) 0.1352(17) Uani 1 1 d . . . C3S C 0.3944(5) 0.5543(6) 1.0136(5) 0.1352(17) Uani 1 1 d . . . H3SA H 0.3809 0.5753 1.0375 0.203 Uiso 1 1 d R . . H3SB H 0.4292 0.5562 1.0364 0.203 Uiso 1 1 d R . . H3SC H 0.3670 0.5153 0.9917 0.203 Uiso 1 1 d R . . C5S C 0.4244(5) 0.5491(6) 0.9358(5) 0.1352(17) Uani 1 1 d . . . H5SA H 0.4299 0.5664 0.9117 0.203 Uiso 1 1 d R . . H5SB H 0.3976 0.5099 0.9133 0.203 Uiso 1 1 d R . . H5SC H 0.4595 0.5513 0.9582 0.203 Uiso 1 1 d R . . C6S C 0.0537(5) 0.2034(4) 0.7911(5) 0.1084(13) Uani 1 1 d . . . H6SA H 0.0636 0.2284 0.7746 0.163 Uiso 1 1 calc R . . H6SB H 0.0581 0.1696 0.7734 0.163 Uiso 1 1 calc R . . H6SC H 0.0778 0.2225 0.8307 0.163 Uiso 1 1 calc R . . C7S C -0.0025(5) 0.1887(5) 0.7832(5) 0.1084(13) Uani 1 1 d . . . C9S C 0.0052(5) 0.1350(4) 0.8373(4) 0.1084(13) Uani 1 1 d . . . H9SA H 0.0437 0.1482 0.8426 0.163 Uiso 1 1 calc R . . H9SB H -0.0125 0.0941 0.8196 0.163 Uiso 1 1 calc R . . H9SC H 0.0037 0.1494 0.8733 0.163 Uiso 1 1 calc R . . C10S C -0.0826(5) 0.1348(4) 0.7927(5) 0.1084(13) Uani 1 1 d . . . H10C H -0.1011 0.1487 0.7691 0.163 Uiso 1 1 calc R . . H10D H -0.0854 0.1487 0.8280 0.163 Uiso 1 1 calc R . . H10E H -0.1004 0.0939 0.7743 0.163 Uiso 1 1 calc R . . C11S C -0.3673(5) 0.4272(5) 0.7394(5) 0.1294(16) Uani 1 1 d . . . H11D H -0.3630 0.4198 0.7048 0.194 Uiso 1 1 calc R . . H11E H -0.4028 0.4289 0.7345 0.194 Uiso 1 1 calc R . . H11F H -0.3662 0.3973 0.7494 0.194 Uiso 1 1 calc R . . C12S C -0.3215(6) 0.4818(6) 0.7843(6) 0.1294(16) Uani 1 1 d . . . C13S C -0.3714(5) 0.4575(5) 0.8414(5) 0.1294(16) Uani 1 1 d . . . H13D H -0.3983 0.4247 0.8064 0.194 Uiso 1 1 calc R . . H13E H -0.3898 0.4795 0.8559 0.194 Uiso 1 1 calc R . . H13F H -0.3552 0.4453 0.8681 0.194 Uiso 1 1 calc R . . C15S C -0.2842(5) 0.5429(5) 0.8797(5) 0.1294(16) Uani 1 1 d . . . H15D H -0.2572 0.5619 0.8686 0.194 Uiso 1 1 calc R . . H15E H -0.2658 0.5336 0.9081 0.194 Uiso 1 1 calc R . . H15F H -0.3004 0.5674 0.8946 0.194 Uiso 1 1 calc R . . C16S C -0.2392(4) 0.8661(4) 0.5870(4) 0.1006(12) Uani 1 1 d . . . H16F H -0.2082 0.8561 0.5956 0.151 Uiso 1 1 calc R . . H16G H -0.2569 0.8630 0.6119 0.151 Uiso 1 1 calc R . . H16H H -0.2256 0.9046 0.5919 0.151 Uiso 1 1 calc R . . C17S C -0.2815(5) 0.8261(5) 0.5265(5) 0.1006(12) Uani 1 1 d . . . C19S C -0.3674(4) 0.8020(4) 0.4602(4) 0.1006(12) Uani 1 1 d . . . H19D H -0.3588 0.7720 0.4408 0.151 Uiso 1 1 calc R . . H19E H -0.3722 0.8231 0.4390 0.151 Uiso 1 1 calc R . . H19F H -0.4016 0.7860 0.4639 0.151 Uiso 1 1 calc R . . C20S C -0.3335(4) 0.8851(4) 0.5453(4) 0.1006(12) Uani 1 1 d . . . H20C H -0.3020 0.9076 0.5816 0.151 Uiso 1 1 calc R . . H20D H -0.3673 0.8707 0.5501 0.151 Uiso 1 1 calc R . . H20E H -0.3367 0.9082 0.5264 0.151 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 0.0454(5) 0.0474(5) 0.0531(6) 0.0249(5) 0.0169(5) 0.0244(5) Cu2 0.0489(5) 0.0524(6) 0.0508(6) 0.0256(5) 0.0194(5) 0.0289(5) Cu3 0.0640(6) 0.0624(6) 0.0778(7) 0.0509(6) 0.0403(6) 0.0396(5) Cu4 0.0618(6) 0.0585(6) 0.0713(6) 0.0457(5) 0.0404(5) 0.0391(5) Cu5 0.0476(5) 0.0468(5) 0.0504(5) 0.0217(5) 0.0268(5) 0.0193(5) Cu6 0.0470(5) 0.0442(5) 0.0559(6) 0.0208(5) 0.0289(5) 0.0201(4) Cu7 0.0625(6) 0.0630(6) 0.0612(6) 0.0375(5) 0.0443(5) 0.0405(5) Cu8 0.0579(6) 0.0564(6) 0.0553(6) 0.0339(5) 0.0383(5) 0.0372(5) Cu9 0.0674(6) 0.0669(6) 0.0526(6) 0.0351(5) 0.0354(5) 0.0498(5) Cu10 0.0619(6) 0.0661(6) 0.0492(5) 0.0352(5) 0.0339(5) 0.0464(5) Cu11 0.0561(6) 0.0493(6) 0.0472(5) 0.0166(5) 0.0251(5) 0.0307(5) Cu12 0.0564(6) 0.0520(6) 0.0445(5) 0.0161(5) 0.0228(5) 0.0337(5) O1 0.066(4) 0.054(3) 0.056(3) 0.033(3) 0.024(3) 0.022(3) O2 0.056(3) 0.073(4) 0.052(3) 0.039(3) 0.015(3) 0.030(3) O3 0.056(3) 0.048(3) 0.054(3) 0.027(3) 0.022(3) 0.014(3) O4 0.044(3) 0.053(3) 0.054(3) 0.024(3) 0.020(3) 0.015(3) O5 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) O6 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) O7 0.049(3) 0.056(3) 0.070(4) 0.037(3) 0.020(3) 0.020(3) O8 0.067(4) 0.053(3) 0.067(4) 0.034(3) 0.030(3) 0.027(3) O9 0.066(4) 0.067(4) 0.075(4) 0.046(3) 0.035(3) 0.032(3) O10 0.071(4) 0.070(4) 0.076(4) 0.051(3) 0.041(3) 0.040(3) O11 0.098(4) 0.059(4) 0.075(4) 0.033(3) 0.047(4) 0.044(4) O12 0.147(6) 0.076(5) 0.113(5) 0.053(4) 0.083(5) 0.048(5) O13 0.065(4) 0.064(3) 0.057(3) 0.032(3) 0.026(3) 0.037(3) O14 0.054(3) 0.060(3) 0.066(4) 0.026(3) 0.021(3) 0.035(3) O15 0.094(4) 0.082(4) 0.065(4) 0.033(3) 0.038(3) 0.063(4) O16 0.072(4) 0.067(4) 0.075(4) 0.032(3) 0.034(3) 0.047(3) O19 0.063(4) 0.060(3) 0.070(4) 0.042(3) 0.031(3) 0.022(3) O20 0.058(3) 0.059(3) 0.074(4) 0.039(3) 0.025(3) 0.027(3) O21 0.050(3) 0.063(4) 0.075(4) 0.038(3) 0.027(3) 0.025(3) O22 0.062(4) 0.070(4) 0.086(4) 0.043(4) 0.031(3) 0.033(3) O23 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) O24 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) O25 0.063(3) 0.059(3) 0.068(3) 0.038(3) 0.034(3) 0.041(3) O26 0.073(4) 0.066(4) 0.089(4) 0.047(3) 0.042(3) 0.049(3) O27 0.073(4) 0.076(4) 0.092(4) 0.049(4) 0.046(4) 0.049(3) O28 0.070(4) 0.076(4) 0.074(4) 0.044(3) 0.042(3) 0.046(3) O29 0.101(6) 0.107(6) 0.123(6) 0.048(5) 0.044(5) 0.052(5) O30 0.115(6) 0.116(6) 0.129(6) 0.033(5) 0.064(5) 0.053(5) O31 0.051(3) 0.049(3) 0.053(3) 0.008(3) 0.027(3) 0.018(3) O32 0.060(4) 0.053(3) 0.081(4) 0.020(3) 0.044(3) 0.023(3) O33 0.061(3) 0.057(4) 0.059(3) 0.024(3) 0.035(3) 0.032(3) O34 0.067(4) 0.062(4) 0.062(4) 0.018(3) 0.033(3) 0.036(3) O37 0.066(4) 0.054(3) 0.061(3) 0.025(3) 0.036(3) 0.030(3) O38 0.055(3) 0.051(3) 0.059(3) 0.017(3) 0.030(3) 0.019(3) O39 0.068(4) 0.057(3) 0.055(3) 0.025(3) 0.033(3) 0.036(3) O40 0.067(3) 0.062(3) 0.050(3) 0.026(3) 0.037(3) 0.037(3) O41 0.075(4) 0.083(4) 0.070(4) 0.037(4) 0.033(3) 0.039(3) O42 0.160(7) 0.152(7) 0.098(5) 0.063(5) 0.080(5) 0.109(6) O43 0.065(3) 0.077(4) 0.071(4) 0.045(3) 0.049(3) 0.038(3) O44 0.073(4) 0.080(4) 0.062(3) 0.036(3) 0.045(3) 0.037(3) O45 0.058(3) 0.048(3) 0.058(3) 0.018(3) 0.029(3) 0.026(3) O46 0.061(3) 0.056(4) 0.054(3) 0.019(3) 0.024(3) 0.020(3) O47 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) O48 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) O49 0.076(4) 0.065(4) 0.065(4) 0.041(3) 0.042(3) 0.040(3) O50 0.066(3) 0.072(4) 0.069(4) 0.047(3) 0.041(3) 0.043(3) O51 0.082(4) 0.067(4) 0.061(3) 0.041(3) 0.045(3) 0.047(3) O52 0.080(4) 0.077(4) 0.060(3) 0.045(3) 0.036(3) 0.049(3) O53 0.099(5) 0.075(5) 0.118(6) 0.050(5) 0.036(5) 0.041(4) O54 0.103(5) 0.086(5) 0.114(6) 0.054(5) 0.032(4) 0.046(4) O55 0.066(4) 0.057(3) 0.059(4) 0.028(3) 0.022(3) 0.033(3) O56 0.061(3) 0.059(3) 0.042(3) 0.015(3) 0.014(3) 0.030(3) O57 0.056(3) 0.072(4) 0.056(3) 0.027(3) 0.022(3) 0.036(3) O58 0.070(4) 0.061(3) 0.048(3) 0.027(3) 0.020(3) 0.039(3) O59 0.188(10) 0.153(9) 0.196(10) 0.106(8) 0.095(8) 0.085(8) O60 0.147(8) 0.150(8) 0.195(9) 0.107(7) 0.059(7) 0.093(7) O61 0.067(4) 0.081(4) 0.068(4) 0.047(3) 0.041(3) 0.052(3) O62 0.074(4) 0.083(4) 0.063(3) 0.045(3) 0.043(3) 0.049(3) O63 0.078(4) 0.079(4) 0.085(4) 0.057(4) 0.057(3) 0.049(3) O64 0.080(4) 0.072(4) 0.080(4) 0.049(3) 0.053(3) 0.049(3) O65 0.096(5) 0.110(6) 0.102(6) 0.054(5) 0.051(5) 0.048(5) O66 0.171(9) 0.190(9) 0.103(7) 0.075(7) 0.039(6) 0.089(8) O67 0.074(4) 0.074(4) 0.062(3) 0.030(3) 0.043(3) 0.047(3) O68 0.078(4) 0.056(3) 0.068(4) 0.032(3) 0.037(3) 0.044(3) O69 0.058(3) 0.052(3) 0.048(3) 0.021(3) 0.020(3) 0.029(3) O70 0.057(3) 0.066(4) 0.056(4) 0.023(3) 0.017(3) 0.035(3) O71 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) O72 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) N10 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) N12 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) N30 0.080(5) 0.067(5) 0.078(5) 0.039(4) 0.043(4) 0.040(4) N32 0.083(5) 0.074(5) 0.067(5) 0.034(4) 0.043(4) 0.039(4) N70 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) N72 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) N90 0.103(7) 0.078(6) 0.075(6) 0.044(5) 0.046(5) 0.049(5) N92 0.076(5) 0.075(5) 0.075(5) 0.035(4) 0.037(5) 0.040(5) N130 0.055(4) 0.072(5) 0.067(5) 0.038(4) 0.033(4) 0.037(4) N132 0.072(5) 0.084(5) 0.080(5) 0.035(5) 0.044(4) 0.047(4) N150 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) N152 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) N170 0.091(6) 0.074(6) 0.071(5) 0.037(5) 0.047(5) 0.045(5) N172 0.069(5) 0.075(6) 0.086(5) 0.035(5) 0.032(4) 0.038(5) N190 0.135(10) 0.075(7) 0.131(9) 0.023(7) 0.020(9) 0.061(7) N192 0.100(7) 0.094(7) 0.176(10) 0.089(7) 0.027(7) 0.048(6) N210 0.082(6) 0.086(6) 0.072(6) 0.044(5) 0.037(5) 0.046(5) N212 0.107(7) 0.090(6) 0.091(7) 0.056(5) 0.060(6) 0.055(6) N230 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) N232 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C1 0.063(5) 0.033(4) 0.046(5) 0.015(4) 0.024(4) 0.024(4) C2 0.046(5) 0.050(5) 0.039(4) 0.020(4) 0.019(4) 0.014(4) C3 0.042(4) 0.041(4) 0.046(4) 0.012(4) 0.015(4) 0.014(4) C4 0.050(5) 0.055(5) 0.046(5) 0.022(4) 0.017(4) 0.030(4) C5 0.067(6) 0.054(5) 0.064(5) 0.029(5) 0.015(5) 0.026(5) C6 0.050(5) 0.076(6) 0.084(6) 0.045(5) 0.028(5) 0.031(5) C7 0.047(5) 0.059(5) 0.075(6) 0.036(5) 0.027(4) 0.020(4) C8 0.046(5) 0.038(4) 0.052(5) 0.019(4) 0.022(4) 0.013(4) C9 0.061(6) 0.076(6) 0.097(7) 0.037(6) 0.019(5) 0.024(5) C11 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) C13 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) C14 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) C15 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) C16 0.131(4) 0.127(3) 0.201(5) 0.052(3) 0.048(3) 0.048(3) C21 0.052(5) 0.039(5) 0.055(5) 0.025(4) 0.020(4) 0.024(4) C22 0.052(5) 0.070(6) 0.087(6) 0.049(5) 0.044(5) 0.041(5) C23 0.072(6) 0.063(5) 0.081(6) 0.050(5) 0.048(5) 0.049(5) C24 0.048(5) 0.050(5) 0.055(5) 0.022(4) 0.023(4) 0.024(4) C25 0.050(5) 0.060(5) 0.065(5) 0.029(4) 0.035(4) 0.032(4) C26 0.064(6) 0.061(5) 0.063(5) 0.036(5) 0.032(5) 0.035(5) C27 0.086(7) 0.055(5) 0.085(6) 0.041(5) 0.060(6) 0.041(5) C28 0.054(5) 0.057(5) 0.072(5) 0.042(5) 0.037(5) 0.032(4) C29 0.074(6) 0.067(6) 0.072(6) 0.035(5) 0.037(5) 0.031(5) C31 0.069(6) 0.062(6) 0.059(6) 0.021(5) 0.028(5) 0.027(5) C33 0.116(8) 0.071(7) 0.065(6) 0.035(5) 0.056(6) 0.048(6) C34 0.109(8) 0.075(7) 0.083(7) 0.044(6) 0.056(6) 0.059(6) C35 0.091(7) 0.069(6) 0.077(6) 0.039(5) 0.048(6) 0.045(6) C36 0.142(10) 0.110(9) 0.102(9) 0.042(7) 0.052(8) 0.066(8) C41 0.046(5) 0.041(5) 0.067(6) 0.030(5) 0.015(4) 0.021(4) C42 0.065(6) 0.064(6) 0.052(5) 0.021(5) 0.025(5) 0.045(5) C43 0.077(6) 0.065(5) 0.056(5) 0.031(4) 0.034(5) 0.043(5) C44 0.068(5) 0.056(5) 0.050(5) 0.025(4) 0.028(4) 0.031(5) C45 0.077(6) 0.081(6) 0.082(7) 0.052(6) 0.037(5) 0.054(5) C46 0.088(7) 0.073(6) 0.049(5) 0.019(5) 0.016(5) 0.047(6) C47 0.077(6) 0.067(6) 0.086(7) 0.047(6) 0.041(5) 0.041(5) C48 0.076(6) 0.062(5) 0.060(6) 0.029(5) 0.032(5) 0.043(5) C49 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) N50 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C51 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) N52 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C53 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C54 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C55 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C56 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) O17 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) O18 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C49B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) N50B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C51B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) N52B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C53B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C54B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C55B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C56B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) O17B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) O18B 0.157(6) 0.169(5) 0.206(6) 0.104(5) 0.086(5) 0.080(5) C61 0.049(5) 0.070(6) 0.064(5) 0.038(5) 0.027(4) 0.039(5) C62 0.053(5) 0.046(5) 0.043(5) 0.009(4) 0.017(4) 0.011(4) C63 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C64 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C65 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C66 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C67 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C68 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C69 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C71 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C73 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C74 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C75 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C76 0.244(5) 0.205(4) 0.207(4) 0.112(4) 0.129(4) 0.157(4) C81 0.043(5) 0.052(5) 0.073(6) 0.035(5) 0.019(4) 0.023(4) C82 0.080(6) 0.063(5) 0.085(6) 0.053(5) 0.068(5) 0.054(5) C83 0.063(5) 0.055(5) 0.056(5) 0.030(4) 0.027(4) 0.027(4) C84 0.057(5) 0.051(5) 0.069(5) 0.034(4) 0.030(4) 0.036(4) C85 0.070(6) 0.060(5) 0.086(6) 0.040(5) 0.034(5) 0.047(5) C86 0.067(5) 0.054(5) 0.062(5) 0.031(4) 0.028(5) 0.032(4) C87 0.070(6) 0.069(6) 0.058(5) 0.028(5) 0.029(5) 0.048(5) C88 0.055(5) 0.046(5) 0.067(5) 0.026(4) 0.033(4) 0.027(4) C89 0.100(7) 0.078(6) 0.080(6) 0.039(6) 0.041(6) 0.053(6) C91 0.072(7) 0.082(8) 0.066(6) 0.040(6) 0.027(6) 0.044(6) C93 0.115(10) 0.099(9) 0.097(8) 0.038(7) 0.068(8) 0.062(8) C94 0.078(7) 0.093(8) 0.092(8) 0.039(7) 0.042(6) 0.044(7) C95 0.098(9) 0.110(9) 0.087(8) 0.039(7) 0.047(7) 0.049(8) C96 0.133(12) 0.189(15) 0.187(14) 0.096(12) 0.097(11) 0.064(11) C101 0.058(5) 0.055(5) 0.048(5) 0.016(4) 0.025(4) 0.024(5) C102 0.037(4) 0.056(5) 0.054(5) 0.003(5) 0.016(4) 0.022(4) C103 0.026(7) 0.040(8) 0.046(9) 0.013(7) 0.007(6) 0.023(6) C104 0.046(9) 0.038(10) 0.080(12) 0.002(9) 0.037(9) 0.012(8) C105 0.058(11) 0.093(14) 0.069(12) 0.036(11) 0.016(10) 0.039(11) C106 0.090(13) 0.076(11) 0.082(13) 0.055(11) 0.049(11) 0.057(10) C107 0.059(10) 0.095(14) 0.071(12) 0.020(11) 0.029(10) 0.060(10) C108 0.058(11) 0.040(10) 0.065(11) 0.002(8) 0.034(9) 0.017(8) C109 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) N110 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C111 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) N112 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C113 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C114 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C115 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C116 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) O35 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) O36 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C303 0.076(8) 0.087(10) 0.066(9) 0.027(7) 0.037(7) 0.048(8) C304 0.076(8) 0.087(10) 0.066(9) 0.027(7) 0.037(7) 0.048(8) C305 0.076(8) 0.087(10) 0.066(9) 0.027(7) 0.037(7) 0.048(8) C306 0.076(8) 0.087(10) 0.066(9) 0.027(7) 0.037(7) 0.048(8) C307 0.076(8) 0.087(10) 0.066(9) 0.027(7) 0.037(7) 0.048(8) C308 0.076(8) 0.087(10) 0.066(9) 0.027(7) 0.037(7) 0.048(8) C309 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) N310 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C311 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) N312 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C313 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C314 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C315 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C316 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) O35B 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) O36B 0.089(3) 0.076(2) 0.068(2) 0.026(2) 0.032(2) 0.0427(19) C121 0.042(5) 0.059(5) 0.046(5) 0.027(4) 0.026(4) 0.022(4) C122 0.057(5) 0.059(5) 0.066(5) 0.039(5) 0.043(5) 0.043(4) C123 0.057(5) 0.059(5) 0.062(5) 0.037(5) 0.033(4) 0.031(4) C124 0.068(5) 0.050(5) 0.062(5) 0.024(4) 0.037(5) 0.035(5) C125 0.065(5) 0.057(5) 0.057(5) 0.019(4) 0.031(4) 0.030(5) C126 0.066(5) 0.082(6) 0.052(5) 0.035(5) 0.033(4) 0.053(5) C127 0.068(6) 0.064(6) 0.058(5) 0.024(5) 0.032(5) 0.047(5) C128 0.046(4) 0.045(5) 0.048(5) 0.016(4) 0.027(4) 0.023(4) C129 0.056(5) 0.051(5) 0.070(6) 0.024(4) 0.029(4) 0.027(4) C131 0.045(5) 0.081(6) 0.059(6) 0.035(5) 0.027(4) 0.032(5) C133 0.103(8) 0.137(10) 0.072(7) 0.049(7) 0.051(6) 0.086(8) C134 0.143(10) 0.125(9) 0.084(7) 0.063(7) 0.079(7) 0.094(8) C135 0.079(7) 0.104(8) 0.096(7) 0.068(7) 0.041(6) 0.054(6) C136 0.248(17) 0.200(15) 0.124(11) 0.097(11) 0.106(12) 0.149(14) C141 0.072(6) 0.048(5) 0.071(6) 0.045(4) 0.046(5) 0.036(4) C142 0.038(5) 0.068(6) 0.058(5) 0.027(5) 0.020(4) 0.019(5) C143 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C144 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C145 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C146 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C147 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C148 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C149 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C151 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C153 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C154 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C155 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C156 0.134(3) 0.134(3) 0.104(2) 0.0493(19) 0.040(2) 0.051(2) C161 0.075(6) 0.052(5) 0.064(5) 0.034(4) 0.039(5) 0.034(5) C162 0.064(5) 0.056(5) 0.041(4) 0.025(4) 0.025(4) 0.039(4) C163 0.069(5) 0.053(5) 0.047(5) 0.020(4) 0.029(4) 0.037(4) C164 0.059(5) 0.050(5) 0.048(4) 0.031(4) 0.027(4) 0.030(4) C165 0.066(5) 0.058(5) 0.049(5) 0.031(4) 0.018(4) 0.024(4) C166 0.066(6) 0.079(6) 0.066(6) 0.043(5) 0.030(5) 0.032(5) C167 0.082(6) 0.078(6) 0.072(6) 0.051(5) 0.038(5) 0.048(5) C168 0.057(5) 0.056(5) 0.057(5) 0.030(4) 0.029(4) 0.035(4) C169 0.100(7) 0.077(6) 0.076(6) 0.054(5) 0.054(6) 0.054(6) C171 0.068(6) 0.081(7) 0.075(7) 0.044(6) 0.038(6) 0.041(6) C173 0.080(7) 0.068(7) 0.083(7) 0.036(6) 0.030(6) 0.031(6) C174 0.109(9) 0.075(7) 0.097(8) 0.045(7) 0.041(7) 0.049(7) C175 0.091(7) 0.093(8) 0.067(6) 0.025(6) 0.031(6) 0.044(7) C176 0.156(12) 0.110(10) 0.127(10) 0.061(9) 0.046(9) 0.054(9) C181 0.041(4) 0.058(5) 0.042(5) 0.016(4) 0.016(4) 0.017(4) C182 0.071(6) 0.069(6) 0.051(5) 0.031(5) 0.031(5) 0.047(5) C183 0.066(5) 0.055(5) 0.068(6) 0.036(5) 0.038(5) 0.040(5) C184 0.054(5) 0.060(5) 0.054(5) 0.029(4) 0.024(4) 0.025(4) C185 0.066(6) 0.064(6) 0.080(6) 0.032(5) 0.016(5) 0.032(5) C186 0.086(7) 0.076(7) 0.070(6) 0.032(6) 0.022(6) 0.045(6) C187 0.087(7) 0.074(6) 0.066(6) 0.030(5) 0.018(5) 0.047(6) C188 0.066(5) 0.066(6) 0.055(5) 0.030(5) 0.023(5) 0.040(5) C189 0.094(8) 0.095(8) 0.083(7) 0.032(7) 0.008(6) 0.040(7) C191 0.129(13) 0.088(10) 0.177(16) 0.066(10) 0.043(13) 0.027(10) C193 0.087(9) 0.122(11) 0.153(12) 0.073(9) 0.027(8) 0.066(8) C194 0.112(10) 0.088(8) 0.123(10) 0.037(8) 0.045(8) 0.053(8) C195 0.137(11) 0.170(13) 0.195(14) 0.150(12) 0.108(11) 0.109(10) C196 0.116(9) 0.085(8) 0.150(11) 0.050(8) 0.052(9) 0.043(7) C201 0.060(5) 0.078(6) 0.035(4) 0.019(4) 0.020(4) 0.040(5) C202 0.065(5) 0.082(6) 0.077(6) 0.055(5) 0.048(5) 0.045(5) C203 0.060(5) 0.064(5) 0.051(5) 0.033(4) 0.032(4) 0.036(4) C204 0.054(5) 0.062(5) 0.062(5) 0.037(4) 0.030(4) 0.028(4) C205 0.072(6) 0.069(6) 0.060(5) 0.040(5) 0.038(5) 0.040(5) C206 0.077(6) 0.071(6) 0.065(5) 0.040(5) 0.044(5) 0.041(5) C207 0.099(7) 0.107(7) 0.070(6) 0.058(6) 0.054(6) 0.071(6) C208 0.081(6) 0.077(6) 0.060(5) 0.035(5) 0.045(5) 0.049(5) C209 0.146(9) 0.079(7) 0.082(7) 0.048(6) 0.072(7) 0.065(7) C211 0.122(10) 0.095(8) 0.068(7) 0.046(6) 0.053(8) 0.070(8) C213 0.113(11) 0.108(10) 0.131(12) 0.058(9) 0.048(10) 0.067(9) C214 0.110(10) 0.161(12) 0.123(11) 0.097(10) 0.078(10) 0.078(9) C215 0.118(11) 0.132(10) 0.112(10) 0.081(9) 0.070(9) 0.079(9) C216 0.135(14) 0.231(19) 0.188(16) 0.102(15) 0.073(13) 0.050(13) C221 0.077(6) 0.060(5) 0.035(4) 0.017(4) 0.034(4) 0.039(5) C222 0.045(5) 0.044(5) 0.064(6) 0.026(4) 0.018(4) 0.019(4) C223 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C224 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C225 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C226 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C227 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C228 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C229 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C231 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C233 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C234 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C235 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) C236 0.139(3) 0.156(3) 0.145(3) 0.040(2) 0.059(2) 0.079(2) O1S 0.134(7) 0.152(7) 0.109(6) 0.066(6) 0.014(5) 0.065(6) O2S 0.139(4) 0.181(5) 0.121(4) 0.080(4) 0.055(3) 0.099(4) O3S 0.193(10) 0.205(10) 0.201(10) 0.155(9) 0.060(8) 0.075(8) O4S 0.144(4) 0.113(3) 0.127(3) 0.082(3) 0.077(3) 0.077(3) O5S 0.111(6) 0.120(6) 0.139(6) 0.061(5) 0.071(5) 0.024(5) O6S 0.073(4) 0.084(4) 0.121(5) 0.056(4) 0.052(4) 0.028(4) O7S 0.153(8) 0.223(10) 0.155(8) 0.081(8) 0.116(7) 0.064(7) O8S 0.130(4) 0.140(4) 0.136(4) 0.057(3) 0.088(3) 0.055(3) O9S 0.162(8) 0.186(9) 0.155(8) 0.070(7) 0.067(7) 0.128(7) O10S 0.104(3) 0.107(3) 0.112(3) 0.053(3) 0.042(2) 0.072(3) O11S 0.202(9) 0.121(6) 0.098(6) 0.023(5) 0.068(6) 0.078(6) O12S 0.083(4) 0.070(4) 0.080(4) 0.029(3) 0.047(3) 0.044(3) N4S 0.139(4) 0.181(5) 0.121(4) 0.080(4) 0.055(3) 0.099(4) N8S 0.144(4) 0.113(3) 0.127(3) 0.082(3) 0.077(3) 0.077(3) N14S 0.130(4) 0.140(4) 0.136(4) 0.057(3) 0.088(3) 0.055(3) N18S 0.104(3) 0.107(3) 0.112(3) 0.053(3) 0.042(2) 0.072(3) C1S 0.139(4) 0.181(5) 0.121(4) 0.080(4) 0.055(3) 0.099(4) C2S 0.139(4) 0.181(5) 0.121(4) 0.080(4) 0.055(3) 0.099(4) C3S 0.139(4) 0.181(5) 0.121(4) 0.080(4) 0.055(3) 0.099(4) C5S 0.139(4) 0.181(5) 0.121(4) 0.080(4) 0.055(3) 0.099(4) C6S 0.144(4) 0.113(3) 0.127(3) 0.082(3) 0.077(3) 0.077(3) C7S 0.144(4) 0.113(3) 0.127(3) 0.082(3) 0.077(3) 0.077(3) C9S 0.144(4) 0.113(3) 0.127(3) 0.082(3) 0.077(3) 0.077(3) C10S 0.144(4) 0.113(3) 0.127(3) 0.082(3) 0.077(3) 0.077(3) C11S 0.130(4) 0.140(4) 0.136(4) 0.057(3) 0.088(3) 0.055(3) C12S 0.130(4) 0.140(4) 0.136(4) 0.057(3) 0.088(3) 0.055(3) C13S 0.130(4) 0.140(4) 0.136(4) 0.057(3) 0.088(3) 0.055(3) C15S 0.130(4) 0.140(4) 0.136(4) 0.057(3) 0.088(3) 0.055(3) C16S 0.104(3) 0.107(3) 0.112(3) 0.053(3) 0.042(2) 0.072(3) C17S 0.104(3) 0.107(3) 0.112(3) 0.053(3) 0.042(2) 0.072(3) C19S 0.104(3) 0.107(3) 0.112(3) 0.053(3) 0.042(2) 0.072(3) C20S 0.104(3) 0.107(3) 0.112(3) 0.053(3) 0.042(2) 0.072(3) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cu1 Cu2 2.6382(12) . ? Cu1 O1 1.955(5) . ? Cu1 O7 1.960(5) . ? Cu1 O14 1.951(5) . ? Cu1 O69 1.961(5) 2_566 ? Cu1 O1S 2.182(7) . ? Cu2 O2 1.978(5) . ? Cu2 O8 1.943(5) . ? Cu2 O13 1.976(5) . ? Cu2 O70 1.957(5) 2_566 ? Cu2 O2S 2.128(8) . ? Cu3 Cu4 2.6418(12) . ? Cu3 O9 1.948(6) . ? Cu3 O19 1.932(5) . ? Cu3 O26 1.971(5) . ? Cu3 O63 1.956(5) 2_566 ? Cu3 O3S 2.196(8) . ? Cu4 O10 1.973(6) . ? Cu4 O20 1.965(5) . ? Cu4 O25 1.961(5) . ? Cu4 O64 1.969(5) 2_566 ? Cu4 O4S 2.117(7) . ? Cu5 Cu6 2.6449(12) . ? Cu5 O3 1.942(5) 2_566 ? Cu5 O21 1.958(5) . ? Cu5 O31 1.962(5) . ? Cu5 O37 1.970(5) . ? Cu5 O5S 2.184(7) . ? Cu6 O4 1.964(5) 2_566 ? Cu6 O22 1.949(5) . ? Cu6 O32 1.948(5) . ? Cu6 O38 1.956(5) . ? Cu6 O6S 2.125(6) . ? Cu7 Cu8 2.6526(11) . ? Cu7 O27 1.974(5) . ? Cu7 O39 1.954(5) . ? Cu7 O43 1.957(6) . ? Cu7 O49 1.958(5) . ? Cu7 O7S 2.182(7) . ? Cu8 O28 1.969(5) . ? Cu8 O40 1.961(5) . ? Cu8 O44 1.953(6) . ? Cu8 O50 1.966(5) . ? Cu8 O8S 2.109(7) . ? Cu9 Cu10 2.6486(11) . ? Cu9 O51 1.965(5) . ? Cu9 O57 1.974(5) . ? Cu9 O61 1.951(5) . ? Cu9 O68 1.963(5) . ? Cu9 O9S 2.184(8) . ? Cu10 O52 1.971(5) . ? Cu10 O58 1.961(5) . ? Cu10 O62 1.978(5) . ? Cu10 O67 1.972(5) . ? Cu10 O10S 2.113(6) . ? Cu11 Cu12 2.6429(12) . ? Cu11 O16 1.951(5) . ? Cu11 O33 1.965(5) 2_566 ? Cu11 O45 1.946(5) . ? Cu11 O56 1.948(5) . ? Cu11 O11S 2.149(7) . ? Cu12 O15 1.974(5) . ? Cu12 O34 1.936(5) 2_566 ? Cu12 O46 1.945(5) . ? Cu12 O55 1.963(5) . ? Cu12 O12S 2.143(5) . ? O1 C1 1.282(8) . ? O2 C1 1.229(8) . ? O3 Cu5 1.942(5) 2_566 ? O3 C2 1.237(8) . ? O4 Cu6 1.964(5) 2_566 ? O4 C2 1.269(8) . ? O5 C11 1.231(12) . ? O6 C13 1.327(10) . ? O7 C21 1.228(8) . ? O8 C21 1.253(8) . ? O9 C22 1.244(9) . ? O10 C22 1.242(9) . ? O11 C31 1.226(9) . ? O12 C33 1.246(10) . ? O13 C41 1.273(8) . ? O14 C41 1.241(8) . ? O15 C42 1.232(8) . ? O16 C42 1.256(9) . ? O19 C61 1.226(8) . ? O20 C61 1.271(8) . ? O21 C62 1.230(8) . ? O22 C62 1.266(9) . ? O23 C71 1.330(8) . ? O24 C73 1.343(10) . ? O25 C81 1.263(8) . ? O26 C81 1.237(8) . ? O27 C82 1.264(8) . ? O28 C82 1.249(8) . ? O29 C91 1.241(10) . ? O30 C93 1.230(11) . ? O31 C101 1.224(8) . ? O32 C101 1.275(9) . ? O33 Cu11 1.965(5) 2_566 ? O33 C102 1.236(8) . ? O34 Cu12 1.936(5) 2_566 ? O34 C102 1.250(8) . ? O37 C121 1.252(8) . ? O38 C121 1.242(8) . ? O39 C122 1.275(8) . ? O40 C122 1.233(8) . ? O41 C131 1.194(9) . ? O42 C133 1.214(10) . ? O43 C141 1.251(8) . ? O44 C141 1.276(8) . ? O45 C142 1.247(9) . ? O46 C142 1.269(9) . ? O47 C153 1.179(7) . ? O48 C151 1.089(7) . ? O49 C161 1.250(8) . ? O50 C161 1.273(8) . ? O51 C162 1.245(8) . ? O52 C162 1.246(8) . ? O53 C171 1.190(10) . ? O54 C173 1.239(10) . ? O55 C181 1.249(8) . ? O56 C181 1.252(8) . ? O57 C182 1.253(8) . ? O58 C182 1.281(8) . ? O59 C191 1.314(16) . ? O60 C193 1.266(12) . ? O61 C201 1.221(8) . ? O62 C201 1.279(8) . ? O63 Cu3 1.956(5) 2_566 ? O63 C202 1.269(8) . ? O64 Cu4 1.969(5) 2_566 ? O64 C202 1.239(8) . ? O65 C211 1.220(12) . ? O66 C213 1.277(14) . ? O67 C221 1.244(8) . ? O68 C221 1.274(8) . ? O69 Cu1 1.961(5) 2_566 ? O69 C222 1.267(8) . ? O70 Cu2 1.957(5) 2_566 ? O70 C222 1.255(8) . ? O71 C233 1.344(10) . ? O72 C231 1.355(11) . ? N10 C9 1.407(10) . ? N10 C11 1.390(2) . ? N10 C15 1.413(7) . ? N12 H12 0.8800 . ? N12 C11 1.390(2) . ? N12 C13 1.388(2) . ? N30 C29 1.443(10) . ? N30 C31 1.363(10) . ? N30 C35 1.400(10) . ? N32 H32 0.8800 . ? N32 C31 1.391(10) . ? N32 C33 1.372(10) . ? N70 C69 1.522(15) . ? N70 C71 1.361(2) . ? N70 C75 1.3700(18) . ? N72 H72 0.8800 . ? N72 C71 1.354(2) . ? N72 C73 1.358(2) . ? N90 C89 1.468(11) . ? N90 C91 1.376(11) . ? N90 C95 1.362(12) . ? N92 H92 0.8800 . ? N92 C91 1.337(11) . ? N92 C93 1.345(12) . ? N130 C129 1.467(9) . ? N130 C131 1.367(10) . ? N130 C135 1.348(10) . ? N132 H132 0.8800 . ? N132 C131 1.387(9) . ? N132 C133 1.399(11) . ? N150 C149 1.443(3) . ? N150 C151 1.356(2) . ? N150 C155 1.3719(18) . ? N152 H152 0.8800 . ? N152 C151 1.353(2) . ? N152 C153 1.360(2) . ? N170 C169 1.411(9) . ? N170 C171 1.379(11) . ? N170 C175 1.417(11) . ? N172 H172 0.8800 . ? N172 C171 1.396(11) . ? N172 C173 1.373(11) . ? N190 C189 1.491(13) . ? N190 C191 1.284(16) . ? N190 C195 1.416(15) . ? N192 H192 0.8800 . ? N192 C191 1.375(18) . ? N192 C193 1.316(15) . ? N210 C209 1.462(11) . ? N210 C211 1.381(12) . ? N210 C215 1.349(13) . ? N212 H212 0.8800 . ? N212 C211 1.358(12) . ? N212 C213 1.372(14) . ? N230 C229 1.440(3) . ? N230 C231 1.362(2) . ? N230 C235 1.3749(18) . ? N232 H232 0.8800 . ? N232 C231 1.356(2) . ? N232 C233 1.363(2) . ? C1 C4 1.504(8) . ? C2 C8 1.513(8) . ? C3 H3 0.9500 . ? C3 C4 1.3900 . ? C3 C8 1.3900 . ? C4 C5 1.3900 . ? C5 H5 0.9500 . ? C5 C6 1.3900 . ? C6 C7 1.3900 . ? C6 C9 1.505(7) . ? C7 H7 0.9500 . ? C7 C8 1.3900 . ? C9 H9A 0.9900 . ? C9 H9B 0.9900 . ? C13 C14 1.3854(18) . ? C14 C15 1.3868(18) . ? C14 C16 1.5065(18) . ? C15 H15 0.9500 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C21 C24 1.535(8) . ? C22 C28 1.553(9) . ? C23 H23 0.9500 . ? C23 C24 1.3900 . ? C23 C28 1.3900 . ? C24 C25 1.3900 . ? C25 H25 0.9500 . ? C25 C26 1.3900 . ? C26 C27 1.3900 . ? C26 C29 1.522(9) . ? C27 H27 0.9500 . ? C27 C28 1.3900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C33 C34 1.451(12) . ? C34 C35 1.335(11) . ? C34 C36 1.457(12) . ? C35 H35 0.9500 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C41 C44 1.504(8) . ? C42 C48 1.514(8) . ? C43 H43 0.9500 . ? C43 C44 1.3900 . ? C43 C48 1.3900 . ? C44 C45 1.3900 . ? C45 H45 0.9500 . ? C45 C46 1.3900 . ? C46 C47 1.3900 . ? C46 C49 1.436(10) . ? C46 C49B 1.424(19) . ? C47 H47 0.9500 . ? C47 C48 1.3900 . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C49 N50 1.449(2) . ? N50 C51 1.391(2) . ? N50 C55 1.413(7) . ? C51 N52 1.391(2) . ? C51 O17 1.279(18) . ? N52 H52 0.8800 . ? N52 C53 1.390(2) . ? C53 C54 1.3870(18) . ? C53 O18 1.365(19) . ? C54 C55 1.3877(18) . ? C54 C56 1.5059(18) . ? C55 H55 0.9500 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C49B H49C 0.9900 . ? C49B H49D 0.9900 . ? C49B N50B 1.449(2) . ? N50B C51B 1.390(2) . ? N50B C55B 1.407(8) . ? C51B N52B 1.390(2) . ? C51B O17B 1.10(2) . ? N52B H52B 0.8800 . ? N52B C53B 1.389(2) . ? C53B C54B 1.3866(18) . ? C53B O18B 1.130(17) . ? C54B C55B 1.3883(18) . ? C54B C56B 1.5047(19) . ? C55B H55B 0.9500 . ? C56B H56D 0.9800 . ? C56B H56E 0.9800 . ? C56B H56F 0.9800 . ? C61 C64 1.579(12) . ? C62 C68 1.507(11) . ? C63 H63 0.9500 . ? C63 C64 1.3900 . ? C63 C68 1.3900 . ? C64 C65 1.3900 . ? C65 H65 0.9500 . ? C65 C66 1.3900 . ? C66 C67 1.3900 . ? C66 C69 1.571(17) . ? C67 H67 0.9500 . ? C67 C68 1.3900 . ? C69 H69A 0.9900 . ? C69 H69B 0.9900 . ? C73 C74 1.4031(19) . ? C74 C75 1.4076(18) . ? C74 C76 1.504(2) . ? C75 H75 0.9500 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C81 C84 1.520(8) . ? C82 C88 1.493(8) . ? C83 H83 0.9500 . ? C83 C84 1.3900 . ? C83 C88 1.3900 . ? C84 C85 1.3900 . ? C85 H85 0.9500 . ? C85 C86 1.3900 . ? C86 C87 1.3900 . ? C86 C89 1.487(9) . ? C87 H87 0.9500 . ? C87 C88 1.3900 . ? C89 H89A 0.9900 . ? C89 H89B 0.9900 . ? C93 C94 1.473(14) . ? C94 C95 1.267(12) . ? C94 C96 1.522(15) . ? C95 H95 0.9500 . ? C96 H96A 0.9800 . ? C96 H96B 0.9800 . ? C96 H96C 0.9800 . ? C101 C104 1.569(13) . ? C101 C304 1.475(17) . ? C102 C108 1.468(13) . ? C102 C308 1.623(18) . ? C103 H103 0.9500 . ? C103 C104 1.3900 . ? C103 C108 1.3900 . ? C104 C105 1.3900 . ? C105 H105 0.9500 . ? C105 C106 1.3900 . ? C106 C107 1.3900 . ? C106 C109 1.625(13) . ? C107 H107 0.9500 . ? C107 C108 1.3900 . ? C109 H10A 0.9900 . ? C109 H10B 0.9900 . ? C109 N110 1.456(13) . ? N110 C111 1.360(2) . ? N110 C115 1.3668(19) . ? C111 N112 1.354(2) . ? C111 O35 1.226(12) . ? N112 H112 0.8800 . ? N112 C113 1.358(2) . ? C113 C114 1.4048(19) . ? C113 O36 1.326(12) . ? C114 C115 1.4086(18) . ? C114 C116 1.508(2) . ? C115 H115 0.9500 . ? C116 H11A 0.9800 . ? C116 H11B 0.9800 . ? C116 H11C 0.9800 . ? C303 H303 0.9500 . ? C303 C304 1.3900 . ? C303 C308 1.3900 . ? C304 C305 1.3900 . ? C305 H305 0.9500 . ? C305 C306 1.3900 . ? C306 C307 1.3900 . ? C306 C309 1.60(2) . ? C307 H307 0.9500 . ? C307 C308 1.3900 . ? C309 H30A 0.9900 . ? C309 H30B 0.9900 . ? C309 N310 1.486(19) . ? N310 C311 1.357(2) . ? N310 C315 1.3670(18) . ? C311 N312 1.353(2) . ? C311 O35B 1.278(2) . ? N312 H312 0.8800 . ? N312 C313 1.357(2) . ? C313 C314 1.4042(19) . ? C313 O36B 1.279(2) . ? C314 C315 1.4096(18) . ? C314 C316 1.508(2) . ? C315 H315 0.9500 . ? C316 H31A 0.9800 . ? C316 H31B 0.9800 . ? C316 H31C 0.9800 . ? C121 C124 1.536(8) . ? C122 C128 1.497(9) . ? C123 H123 0.9500 . ? C123 C124 1.3900 . ? C123 C128 1.3900 . ? C124 C125 1.3900 . ? C125 H125 0.9500 . ? C125 C126 1.3900 . ? C126 C127 1.3900 . ? C126 C129 1.507(8) . ? C127 H127 0.9500 . ? C127 C128 1.3900 . ? C129 H12A 0.9900 . ? C129 H12B 0.9900 . ? C133 C134 1.425(13) . ? C134 C135 1.366(12) . ? C134 C136 1.471(14) . ? C135 H135 0.9500 . ? C136 H13A 0.9800 . ? C136 H13B 0.9800 . ? C136 H13C 0.9800 . ? C141 C144 1.491(10) . ? C142 C148 1.548(10) . ? C143 H143 0.9500 . ? C143 C144 1.3900 . ? C143 C148 1.3900 . ? C144 C145 1.3900 . ? C145 H145 0.9500 . ? C145 C146 1.3900 . ? C146 C147 1.3900 . ? C146 C149 1.530(12) . ? C147 H147 0.9500 . ? C147 C148 1.3900 . ? C149 H14A 0.9900 . ? C149 H14B 0.9900 . ? C153 C154 1.4010(19) . ? C154 C155 1.4062(18) . ? C154 C156 1.4998(19) . ? C155 H155 0.9500 . ? C156 H15A 0.9800 . ? C156 H15B 0.9800 . ? C156 H15C 0.9800 . ? C161 C164 1.517(8) . ? C162 C168 1.531(8) . ? C163 H163 0.9500 . ? C163 C164 1.3900 . ? C163 C168 1.3900 . ? C164 C165 1.3900 . ? C165 H165 0.9500 . ? C165 C166 1.3900 . ? C166 C167 1.3900 . ? C166 C169 1.521(8) . ? C167 H167 0.9500 . ? C167 C168 1.3900 . ? C169 H16D 0.9900 . ? C169 H16E 0.9900 . ? C173 C174 1.444(13) . ? C174 C175 1.366(12) . ? C174 C176 1.545(14) . ? C175 H175 0.9500 . ? C176 H17A 0.9800 . ? C176 H17B 0.9800 . ? C176 H17C 0.9800 . ? C181 C184 1.531(8) . ? C182 C188 1.492(9) . ? C183 H183 0.9500 . ? C183 C184 1.3900 . ? C183 C188 1.3900 . ? C184 C185 1.3900 . ? C185 H185 0.9500 . ? C185 C186 1.3900 . ? C186 C187 1.3900 . ? C186 C189 1.516(11) . ? C187 H187 0.9500 . ? C187 C188 1.3900 . ? C189 H18A 0.9900 . ? C189 H18B 0.9900 . ? C193 C194 1.425(16) . ? C194 C195 1.381(15) . ? C194 C196 1.556(15) . ? C195 H195 0.9500 . ? C196 H19A 0.9800 . ? C196 H19B 0.9800 . ? C196 H19C 0.9800 . ? C201 C203 1.538(9) . ? C202 C205 1.496(8) . ? C203 C204 1.3900 . ? C203 C208 1.3900 . ? C204 H204 0.9500 . ? C204 C205 1.3900 . ? C205 C206 1.3900 . ? C206 H206 0.9500 . ? C206 C207 1.3900 . ? C207 C208 1.3900 . ? C207 C209 1.542(9) . ? C208 H208 0.9500 . ? C209 H20A 0.9900 . ? C209 H20B 0.9900 . ? C213 C214 1.419(16) . ? C214 C215 1.313(15) . ? C214 C216 1.446(17) . ? C215 H215 0.9500 . ? C216 H21A 0.9800 . ? C216 H21B 0.9800 . ? C216 H21C 0.9800 . ? C221 C224 1.497(9) . ? C222 C228 1.505(9) . ? C223 H223 0.9500 . ? C223 C224 1.3900 . ? C223 C228 1.3900 . ? C224 C225 1.3900 . ? C225 H225 0.9500 . ? C225 C226 1.3900 . ? C226 C227 1.3900 . ? C226 C229 1.493(3) . ? C227 H227 0.9500 . ? C227 C228 1.3900 . ? C229 H22A 0.9900 . ? C229 H22B 0.9900 . ? C233 C234 1.3957(18) . ? C234 C235 1.4005(17) . ? C234 C236 1.4889(16) . ? C235 H235 0.9500 . ? C236 H23A 0.9800 . ? C236 H23B 0.9800 . ? C236 H23C 0.9800 . ? O2S C2S 1.284(15) . ? O4S C7S 1.227(12) . ? O8S C12S 1.216(13) . ? O10S C17S 1.187(11) . ? N4S C2S 1.148(15) . ? N4S C3S 1.574(15) . ? N4S C5S 1.523(14) . ? N8S C7S 1.326(13) . ? N8S C9S 1.451(12) . ? N8S C10S 1.482(13) . ? N14S C12S 1.353(14) . ? N14S C13S 1.472(13) . ? N14S C15S 1.456(14) . ? N18S C17S 1.332(12) . ? N18S C19S 1.373(11) . ? N18S C20S 1.498(11) . ? C1S H1SA 0.9800 . ? C1S H1SB 0.9800 . ? C1S H1SC 0.9800 . ? C1S C2S 1.623(17) . ? C3S H3SA 0.9799 . ? C3S H3SB 0.9798 . ? C3S H3SC 0.9796 . ? C5S H5SA 0.9803 . ? C5S H5SB 0.9800 . ? C5S H5SC 0.9799 . ? C6S H6SA 0.9800 . ? C6S H6SB 0.9800 . ? C6S H6SC 0.9800 . ? C6S C7S 1.431(14) . ? C9S H9SA 0.9800 . ? C9S H9SB 0.9800 . ? C9S H9SC 0.9800 . ? C10S H10C 0.9800 . ? C10S H10D 0.9800 . ? C10S H10E 0.9800 . ? C11S H11D 0.9800 . ? C11S H11E 0.9800 . ? C11S H11F 0.9800 . ? C11S C12S 1.496(16) . ? C13S H13D 0.9800 . ? C13S H13E 0.9800 . ? C13S H13F 0.9800 . ? C15S H15D 0.9800 . ? C15S H15E 0.9800 . ? C15S H15F 0.9800 . ? C16S H16F 0.9800 . ? C16S H16G 0.9800 . ? C16S H16H 0.9800 . ? C16S C17S 1.547(14) . ? C19S H19D 0.9800 . ? C19S H19E 0.9800 . ? C19S H19F 0.9800 . ? C20S H20C 0.9800 . ? C20S H20D 0.9800 . ? C20S H20E 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 O1 Cu1 Cu2 83.27(16) . . ? O1 Cu1 O7 168.7(2) . . ? O1 Cu1 O69 89.0(2) . 2_566 ? O1 Cu1 O1S 92.1(3) . . ? O7 Cu1 Cu2 85.48(15) . . ? O7 Cu1 O69 88.7(2) . 2_566 ? O7 Cu1 O1S 99.1(3) . . ? O14 Cu1 Cu2 84.04(16) . . ? O14 Cu1 O1 89.8(2) . . ? O14 Cu1 O7 90.4(2) . . ? O14 Cu1 O69 169.3(2) . 2_566 ? O14 Cu1 O1S 96.2(3) . . ? O69 Cu1 Cu2 85.28(15) 2_566 . ? O69 Cu1 O1S 94.4(3) 2_566 . ? O1S Cu1 Cu2 175.4(2) . . ? O2 Cu2 Cu1 85.91(14) . . ? O2 Cu2 O2S 98.8(3) . . ? O8 Cu2 Cu1 82.26(17) . . ? O8 Cu2 O2 168.2(2) . . ? O8 Cu2 O13 89.6(2) . . ? O8 Cu2 O70 88.9(2) . 2_566 ? O8 Cu2 O2S 93.0(3) . . ? O13 Cu2 Cu1 84.61(15) . . ? O13 Cu2 O2 89.6(2) . . ? O13 Cu2 O2S 96.5(3) . . ? O70 Cu2 Cu1 83.72(16) 2_566 . ? O70 Cu2 O2 89.5(2) 2_566 . ? O70 Cu2 O13 168.3(2) 2_566 . ? O70 Cu2 O2S 95.1(3) 2_566 . ? O2S Cu2 Cu1 175.2(3) . . ? O9 Cu3 Cu4 84.57(15) . . ? O9 Cu3 O26 89.3(2) . . ? O9 Cu3 O63 89.7(2) . 2_566 ? O9 Cu3 O3S 96.0(3) . . ? O19 Cu3 Cu4 85.45(15) . . ? O19 Cu3 O9 170.0(2) . . ? O19 Cu3 O26 89.5(2) . . ? O19 Cu3 O63 89.3(2) . 2_566 ? O19 Cu3 O3S 94.0(3) . . ? O26 Cu3 Cu4 83.40(16) . . ? O26 Cu3 O3S 94.0(4) . . ? O63 Cu3 Cu4 84.06(15) 2_566 . ? O63 Cu3 O26 167.5(2) 2_566 . ? O63 Cu3 O3S 98.5(4) 2_566 . ? O3S Cu3 Cu4 177.3(3) . . ? O10 Cu4 Cu3 83.85(15) . . ? O10 Cu4 O4S 98.9(3) . . ? O20 Cu4 Cu3 83.50(15) . . ? O20 Cu4 O10 167.3(2) . . ? O20 Cu4 O64 90.3(2) . 2_566 ? O20 Cu4 O4S 93.8(3) . . ? O25 Cu4 Cu3 84.70(14) . . ? O25 Cu4 O10 89.7(2) . . ? O25 Cu4 O20 90.0(2) . . ? O25 Cu4 O64 168.4(2) . 2_566 ? O25 Cu4 O4S 93.8(2) . . ? O64 Cu4 Cu3 83.82(15) 2_566 . ? O64 Cu4 O10 87.5(2) 2_566 . ? O64 Cu4 O4S 97.7(2) 2_566 . ? O4S Cu4 Cu3 176.9(2) . . ? O3 Cu5 Cu6 84.20(15) 2_566 . ? O3 Cu5 O21 169.0(2) 2_566 . ? O3 Cu5 O31 89.8(2) 2_566 . ? O3 Cu5 O37 89.1(2) 2_566 . ? O3 Cu5 O5S 94.0(3) 2_566 . ? O21 Cu5 Cu6 84.93(16) . . ? O21 Cu5 O31 90.1(2) . . ? O21 Cu5 O37 88.7(2) . . ? O21 Cu5 O5S 97.0(3) . . ? O31 Cu5 Cu6 82.66(15) . . ? O31 Cu5 O37 167.9(2) . . ? O31 Cu5 O5S 92.5(3) . . ? O37 Cu5 Cu6 85.21(16) . . ? O37 Cu5 O5S 99.6(3) . . ? O5S Cu5 Cu6 174.8(2) . . ? O4 Cu6 Cu5 83.75(14) 2_566 . ? O4 Cu6 O6S 95.6(2) 2_566 . ? O22 Cu6 Cu5 82.54(17) . . ? O22 Cu6 O4 166.3(2) . 2_566 ? O22 Cu6 O38 88.3(2) . . ? O22 Cu6 O6S 98.1(2) . . ? O32 Cu6 Cu5 85.85(16) . . ? O32 Cu6 O4 89.6(2) . 2_566 ? O32 Cu6 O22 90.1(2) . . ? O32 Cu6 O38 169.1(2) . . ? O32 Cu6 O6S 95.7(2) . . ? O38 Cu6 Cu5 83.30(16) . . ? O38 Cu6 O4 89.5(2) . 2_566 ? O38 Cu6 O6S 95.2(2) . . ? O6S Cu6 Cu5 178.31(18) . . ? O27 Cu7 Cu8 82.62(16) . . ? O27 Cu7 O7S 93.5(3) . . ? O39 Cu7 Cu8 84.22(15) . . ? O39 Cu7 O27 88.7(2) . . ? O39 Cu7 O43 170.9(2) . . ? O39 Cu7 O49 90.8(2) . . ? O39 Cu7 O7S 93.6(3) . . ? O43 Cu7 Cu8 86.63(14) . . ? O43 Cu7 O27 89.9(2) . . ? O43 Cu7 O49 88.4(2) . . ? O43 Cu7 O7S 95.5(3) . . ? O49 Cu7 Cu8 84.01(15) . . ? O49 Cu7 O27 166.6(2) . . ? O49 Cu7 O7S 99.9(3) . . ? O7S Cu7 Cu8 175.5(3) . . ? O28 Cu8 Cu7 85.25(15) . . ? O28 Cu8 O8S 94.1(3) . . ? O40 Cu8 Cu7 83.39(14) . . ? O40 Cu8 O28 88.3(2) . . ? O40 Cu8 O50 90.8(2) . . ? O40 Cu8 O8S 103.7(3) . . ? O44 Cu8 Cu7 81.88(14) . . ? O44 Cu8 O28 89.2(2) . . ? O44 Cu8 O40 165.2(2) . . ? O44 Cu8 O50 89.1(2) . . ? O44 Cu8 O8S 91.0(3) . . ? O50 Cu8 Cu7 84.64(14) . . ? O50 Cu8 O28 169.9(2) . . ? O50 Cu8 O8S 95.9(3) . . ? O8S Cu8 Cu7 172.8(2) . . ? O51 Cu9 Cu10 84.61(15) . . ? O51 Cu9 O57 89.2(2) . . ? O51 Cu9 O9S 96.9(3) . . ? O57 Cu9 Cu10 83.79(15) . . ? O57 Cu9 O9S 94.6(3) . . ? O61 Cu9 Cu10 83.33(15) . . ? O61 Cu9 O51 167.9(2) . . ? O61 Cu9 O57 89.5(2) . . ? O61 Cu9 O68 89.6(2) . . ? O61 Cu9 O9S 95.2(3) . . ? O68 Cu9 Cu10 86.38(15) . . ? O68 Cu9 O51 89.6(2) . . ? O68 Cu9 O57 170.2(2) . . ? O68 Cu9 O9S 95.3(3) . . ? O9S Cu9 Cu10 177.8(3) . . ? O52 Cu10 Cu9 83.37(15) . . ? O52 Cu10 O62 168.7(2) . . ? O52 Cu10 O67 90.4(2) . . ? O52 Cu10 O10S 94.5(2) . . ? O58 Cu10 Cu9 84.84(15) . . ? O58 Cu10 O52 89.6(2) . . ? O58 Cu10 O62 88.5(2) . . ? O58 Cu10 O67 166.6(2) . . ? O58 Cu10 O10S 101.1(2) . . ? O62 Cu10 Cu9 85.41(15) . . ? O62 Cu10 O10S 96.7(2) . . ? O67 Cu10 Cu9 81.85(15) . . ? O67 Cu10 O62 88.9(2) . . ? O67 Cu10 O10S 92.3(2) . . ? O10S Cu10 Cu9 173.7(2) . . ? O16 Cu11 Cu12 85.24(17) . . ? O16 Cu11 O33 89.8(2) . 2_566 ? O16 Cu11 O11S 97.4(3) . . ? O33 Cu11 Cu12 82.39(15) 2_566 . ? O33 Cu11 O11S 94.8(3) 2_566 . ? O45 Cu11 Cu12 85.56(15) . . ? O45 Cu11 O16 88.6(2) . . ? O45 Cu11 O33 167.9(2) . 2_566 ? O45 Cu11 O56 89.3(2) . . ? O45 Cu11 O11S 97.3(3) . . ? O56 Cu11 Cu12 83.73(15) . . ? O56 Cu11 O16 168.9(2) . . ? O56 Cu11 O33 90.0(2) . 2_566 ? O56 Cu11 O11S 93.6(3) . . ? O11S Cu11 Cu12 176.1(2) . . ? O15 Cu12 Cu11 82.79(16) . . ? O15 Cu12 O12S 92.3(2) . . ? O34 Cu12 Cu11 85.33(16) 2_566 . ? O34 Cu12 O15 88.4(2) 2_566 . ? O34 Cu12 O46 168.6(2) 2_566 . ? O34 Cu12 O55 89.0(2) 2_566 . ? O34 Cu12 O12S 96.0(2) 2_566 . ? O46 Cu12 Cu11 83.32(16) . . ? O46 Cu12 O15 90.6(2) . . ? O46 Cu12 O55 89.6(2) . . ? O46 Cu12 O12S 95.3(2) . . ? O55 Cu12 Cu11 84.89(16) . . ? O55 Cu12 O15 167.6(2) . . ? O55 Cu12 O12S 100.0(2) . . ? O12S Cu12 Cu11 174.92(15) . . ? C1 O1 Cu1 122.3(4) . . ? C1 O2 Cu2 119.2(5) . . ? C2 O3 Cu5 123.4(5) . 2_566 ? C2 O4 Cu6 122.0(5) . 2_566 ? C21 O7 Cu1 120.2(5) . . ? C21 O8 Cu2 124.1(5) . . ? C22 O9 Cu3 120.8(5) . . ? C22 O10 Cu4 120.7(5) . . ? C41 O13 Cu2 120.6(5) . . ? C41 O14 Cu1 123.0(5) . . ? C42 O15 Cu12 123.1(5) . . ? C42 O16 Cu11 120.9(5) . . ? C61 O19 Cu3 120.3(5) . . ? C61 O20 Cu4 120.0(5) . . ? C62 O21 Cu5 121.9(5) . . ? C62 O22 Cu6 124.0(5) . . ? C81 O25 Cu4 121.3(5) . . ? C81 O26 Cu3 123.1(5) . . ? C82 O27 Cu7 124.4(5) . . ? C82 O28 Cu8 121.7(5) . . ? C101 O31 Cu5 122.9(5) . . ? C101 O32 Cu6 119.0(5) . . ? C102 O33 Cu11 123.5(5) . 2_566 ? C102 O34 Cu12 121.3(5) . 2_566 ? C121 O37 Cu5 119.1(5) . . ? C121 O38 Cu6 122.5(4) . . ? C122 O39 Cu7 122.3(5) . . ? C122 O40 Cu8 124.0(5) . . ? C141 O43 Cu7 119.1(5) . . ? C141 O44 Cu8 124.5(5) . . ? C142 O45 Cu11 119.8(5) . . ? C142 O46 Cu12 122.1(5) . . ? C161 O49 Cu7 122.4(5) . . ? C161 O50 Cu8 120.5(5) . . ? C162 O51 Cu9 121.0(5) . . ? C162 O52 Cu10 122.3(5) . . ? C181 O55 Cu12 119.9(5) . . ? C181 O56 Cu11 122.1(5) . . ? C182 O57 Cu9 123.1(5) . . ? C182 O58 Cu10 121.8(5) . . ? C201 O61 Cu9 123.1(5) . . ? C201 O62 Cu10 118.1(5) . . ? C202 O63 Cu3 123.1(5) . 2_566 ? C202 O64 Cu4 123.4(5) . 2_566 ? C221 O67 Cu10 125.3(5) . . ? C221 O68 Cu9 119.9(5) . . ? C222 O69 Cu1 120.2(5) . 2_566 ? C222 O70 Cu2 122.6(5) . 2_566 ? C9 N10 C15 119.0(8) . . ? C11 N10 C9 120.4(7) . . ? C11 N10 C15 120.6(3) . . ? C11 N12 H12 120.0 . . ? C13 N12 H12 120.0 . . ? C13 N12 C11 119.9(3) . . ? C31 N30 C29 118.7(7) . . ? C31 N30 C35 122.3(8) . . ? C35 N30 C29 119.0(7) . . ? C31 N32 H32 116.1 . . ? C33 N32 H32 116.1 . . ? C33 N32 C31 127.9(8) . . ? C71 N70 C69 127.3(8) . . ? C71 N70 C75 122.9(2) . . ? C75 N70 C69 109.8(8) . . ? C71 N72 H72 118.8 . . ? C71 N72 C73 122.4(4) . . ? C73 N72 H72 118.8 . . ? C91 N90 C89 119.1(9) . . ? C95 N90 C89 123.3(9) . . ? C95 N90 C91 117.5(9) . . ? C91 N92 H92 116.3 . . ? C91 N92 C93 127.4(9) . . ? C93 N92 H92 116.3 . . ? C131 N130 C129 117.5(6) . . ? C135 N130 C129 120.2(7) . . ? C135 N130 C131 122.2(7) . . ? C131 N132 H132 117.3 . . ? C131 N132 C133 125.5(8) . . ? C133 N132 H132 117.3 . . ? C151 N150 C149 125.1(7) . . ? C151 N150 C155 123.1(2) . . ? C155 N150 C149 111.8(7) . . ? C151 N152 H152 119.0 . . ? C151 N152 C153 122.0(4) . . ? C153 N152 H152 119.0 . . ? C169 N170 C175 118.4(8) . . ? C171 N170 C169 120.8(8) . . ? C171 N170 C175 120.4(8) . . ? C171 N172 H172 116.8 . . ? C173 N172 H172 116.8 . . ? C173 N172 C171 126.5(9) . . ? C191 N190 C189 117.9(15) . . ? C191 N190 C195 119.8(13) . . ? C195 N190 C189 122.1(13) . . ? C191 N192 H192 120.4 . . ? C193 N192 H192 120.4 . . ? C193 N192 C191 119.2(12) . . ? C211 N210 C209 119.9(9) . . ? C215 N210 C209 121.8(9) . . ? C215 N210 C211 118.2(9) . . ? C211 N212 H212 117.1 . . ? C211 N212 C213 125.9(11) . . ? C213 N212 H212 117.1 . . ? C231 N230 C229 126.8(8) . . ? C231 N230 C235 122.5(2) . . ? C235 N230 C229 110.7(8) . . ? C231 N232 H232 119.2 . . ? C231 N232 C233 121.6(3) . . ? C233 N232 H232 119.2 . . ? O1 C1 C4 114.2(6) . . ? O2 C1 O1 129.2(7) . . ? O2 C1 C4 116.6(7) . . ? O3 C2 O4 126.2(7) . . ? O3 C2 C8 117.3(6) . . ? O4 C2 C8 116.3(6) . . ? C4 C3 H3 120.0 . . ? C4 C3 C8 120.0 . . ? C8 C3 H3 120.0 . . ? C3 C4 C1 120.5(5) . . ? C3 C4 C5 120.0 . . ? C5 C4 C1 119.5(4) . . ? C4 C5 H5 120.0 . . ? C6 C5 C4 120.0 . . ? C6 C5 H5 120.0 . . ? C5 C6 C9 118.7(5) . . ? C7 C6 C5 120.0 . . ? C7 C6 C9 121.2(5) . . ? C6 C7 H7 120.0 . . ? C6 C7 C8 120.0 . . ? C8 C7 H7 120.0 . . ? C3 C8 C2 118.8(4) . . ? C7 C8 C2 121.1(4) . . ? C7 C8 C3 120.0 . . ? N10 C9 C6 114.7(4) . . ? N10 C9 H9A 108.6 . . ? N10 C9 H9B 108.6 . . ? C6 C9 H9A 108.6 . . ? C6 C9 H9B 108.6 . . ? H9A C9 H9B 107.6 . . ? O5 C11 N10 116.1(9) . . ? O5 C11 N12 124.2(9) . . ? N12 C11 N10 119.7(3) . . ? O6 C13 N12 119.5(7) . . ? O6 C13 C14 119.9(7) . . ? C14 C13 N12 120.5(3) . . ? C13 C14 C15 120.7(2) . . ? C13 C14 C16 119.69(18) . . ? C15 C14 C16 119.65(18) . . ? N10 C15 H15 120.7 . . ? C14 C15 N10 118.6(4) . . ? C14 C15 H15 120.7 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? O7 C21 O8 127.4(7) . . ? O7 C21 C24 117.9(7) . . ? O8 C21 C24 114.7(6) . . ? O9 C22 C28 115.4(7) . . ? O10 C22 O9 129.6(8) . . ? O10 C22 C28 115.0(7) . . ? C24 C23 H23 120.0 . . ? C24 C23 C28 120.0 . . ? C28 C23 H23 120.0 . . ? C23 C24 C21 118.7(5) . . ? C25 C24 C21 121.1(5) . . ? C25 C24 C23 120.0 . . ? C24 C25 H25 120.0 . . ? C24 C25 C26 120.0 . . ? C26 C25 H25 120.0 . . ? C25 C26 C29 117.1(5) . . ? C27 C26 C25 120.0 . . ? C27 C26 C29 122.9(5) . . ? C26 C27 H27 120.0 . . ? C28 C27 C26 120.0 . . ? C28 C27 H27 120.0 . . ? C23 C28 C22 119.8(5) . . ? C27 C28 C22 120.1(5) . . ? C27 C28 C23 120.0 . . ? N30 C29 C26 113.4(7) . . ? N30 C29 H29A 108.9 . . ? N30 C29 H29B 108.9 . . ? C26 C29 H29A 108.9 . . ? C26 C29 H29B 108.9 . . ? H29A C29 H29B 107.7 . . ? O11 C31 N30 121.9(8) . . ? O11 C31 N32 124.3(8) . . ? N30 C31 N32 113.8(8) . . ? O12 C33 N32 120.3(8) . . ? O12 C33 C34 124.9(9) . . ? N32 C33 C34 114.7(9) . . ? C33 C34 C36 118.7(9) . . ? C35 C34 C33 119.0(8) . . ? C35 C34 C36 122.4(9) . . ? N30 C35 H35 118.8 . . ? C34 C35 N30 122.3(8) . . ? C34 C35 H35 118.8 . . ? C34 C36 H36A 109.5 . . ? C34 C36 H36B 109.5 . . ? C34 C36 H36C 109.5 . . ? H36A C36 H36B 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? O13 C41 C44 115.1(7) . . ? O14 C41 O13 127.2(7) . . ? O14 C41 C44 117.5(6) . . ? O15 C42 O16 127.7(7) . . ? O15 C42 C48 116.8(7) . . ? O16 C42 C48 115.5(6) . . ? C44 C43 H43 120.0 . . ? C44 C43 C48 120.0 . . ? C48 C43 H43 120.0 . . ? C43 C44 C41 118.7(5) . . ? C45 C44 C41 121.3(5) . . ? C45 C44 C43 120.0 . . ? C44 C45 H45 120.0 . . ? C46 C45 C44 120.0 . . ? C46 C45 H45 120.0 . . ? C45 C46 C47 120.0 . . ? C45 C46 C49 124.5(10) . . ? C45 C46 C49B 120.7(10) . . ? C47 C46 C49 115.0(9) . . ? C47 C46 C49B 117.8(9) . . ? C49B C46 C49 19.5(12) . . ? C46 C47 H47 120.0 . . ? C48 C47 C46 120.0 . . ? C48 C47 H47 120.0 . . ? C43 C48 C42 119.9(5) . . ? C47 C48 C42 119.9(5) . . ? C47 C48 C43 120.0 . . ? C46 C49 H49A 106.6 . . ? C46 C49 H49B 106.6 . . ? C46 C49 N50 123.1(4) . . ? H49A C49 H49B 106.5 . . ? N50 C49 H49A 106.6 . . ? N50 C49 H49B 106.6 . . ? C51 N50 C49 112.4(15) . . ? C51 N50 C55 120.6(3) . . ? C55 N50 C49 127.0(16) . . ? N52 C51 N50 119.8(3) . . ? O17 C51 N50 118.7(14) . . ? O17 C51 N52 121.5(14) . . ? C51 N52 H52 120.1 . . ? C53 N52 C51 119.8(3) . . ? C53 N52 H52 120.1 . . ? C54 C53 N52 120.5(3) . . ? O18 C53 N52 117.4(11) . . ? O18 C53 C54 122.1(11) . . ? C53 C54 C55 120.8(2) . . ? C53 C54 C56 119.63(19) . . ? C55 C54 C56 119.61(19) . . ? N50 C55 H55 120.7 . . ? C54 C55 N50 118.6(4) . . ? C54 C55 H55 120.7 . . ? C54 C56 H56A 109.5 . . ? C54 C56 H56B 109.5 . . ? C54 C56 H56C 109.5 . . ? H56A C56 H56B 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C46 C49B H49C 110.0 . . ? C46 C49B H49D 110.0 . . ? C46 C49B N50B 108.5(8) . . ? H49C C49B H49D 108.4 . . ? N50B C49B H49C 110.0 . . ? N50B C49B H49D 110.0 . . ? C51B N50B C49B 123.1(16) . . ? C51B N50B C55B 120.4(3) . . ? C55B N50B C49B 116.5(16) . . ? N52B C51B N50B 120.0(3) . . ? O17B C51B N50B 127.8(17) . . ? O17B C51B N52B 112.1(17) . . ? C51B N52B H52B 120.1 . . ? C53B N52B C51B 119.7(3) . . ? C53B N52B H52B 120.1 . . ? C54B C53B N52B 120.4(3) . . ? O18B C53B N52B 126.9(12) . . ? O18B C53B C54B 112.7(11) . . ? C53B C54B C55B 120.6(2) . . ? C53B C54B C56B 119.73(19) . . ? C55B C54B C56B 119.64(19) . . ? N50B C55B H55B 120.6 . . ? C54B C55B N50B 118.8(5) . . ? C54B C55B H55B 120.6 . . ? C54B C56B H56D 109.5 . . ? C54B C56B H56E 109.5 . . ? C54B C56B H56F 109.5 . . ? H56D C56B H56E 109.5 . . ? H56D C56B H56F 109.5 . . ? H56E C56B H56F 109.5 . . ? O19 C61 O20 130.5(8) . . ? O19 C61 C64 117.4(9) . . ? O20 C61 C64 112.1(9) . . ? O21 C62 O22 125.7(8) . . ? O21 C62 C68 118.4(9) . . ? O22 C62 C68 115.7(9) . . ? C64 C63 H63 120.0 . . ? C64 C63 C68 120.0 . . ? C68 C63 H63 120.0 . . ? C63 C64 C61 118.2(11) . . ? C63 C64 C65 120.0 . . ? C65 C64 C61 121.8(11) . . ? C64 C65 H65 120.0 . . ? C66 C65 C64 120.0 . . ? C66 C65 H65 120.0 . . ? C65 C66 C67 120.0 . . ? C65 C66 C69 124.0(13) . . ? C67 C66 C69 115.9(13) . . ? C66 C67 H67 120.0 . . ? C66 C67 C68 120.0 . . ? C68 C67 H67 120.0 . . ? C63 C68 C62 117.6(12) . . ? C67 C68 C62 122.2(12) . . ? C67 C68 C63 120.0 . . ? N70 C69 C66 113.1(12) . . ? N70 C69 H69A 109.0 . . ? N70 C69 H69B 109.0 . . ? C66 C69 H69A 109.0 . . ? C66 C69 H69B 109.0 . . ? H69A C69 H69B 107.8 . . ? O23 C71 N70 102.8(5) . . ? O23 C71 N72 139.3(5) . . ? N72 C71 N70 117.5(4) . . ? O24 C73 N72 102.1(5) . . ? O24 C73 C74 137.2(5) . . ? N72 C73 C74 120.6(2) . . ? C73 C74 C75 116.93(19) . . ? C73 C74 C76 118.7(2) . . ? C75 C74 C76 118.6(2) . . ? N70 C75 C74 119.12(18) . . ? N70 C75 H75 120.4 . . ? C74 C75 H75 120.4 . . ? C74 C76 H76A 109.5 . . ? C74 C76 H76B 109.5 . . ? C74 C76 H76C 109.5 . . ? H76A C76 H76B 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? O25 C81 C84 116.2(7) . . ? O26 C81 O25 126.9(7) . . ? O26 C81 C84 116.8(6) . . ? O27 C82 C88 116.5(6) . . ? O28 C82 O27 125.7(7) . . ? O28 C82 C88 117.7(6) . . ? C84 C83 H83 120.0 . . ? C84 C83 C88 120.0 . . ? C88 C83 H83 120.0 . . ? C83 C84 C81 118.5(4) . . ? C83 C84 C85 120.0 . . ? C85 C84 C81 121.4(4) . . ? C84 C85 H85 120.0 . . ? C84 C85 C86 120.0 . . ? C86 C85 H85 120.0 . . ? C85 C86 C87 120.0 . . ? C85 C86 C89 116.4(5) . . ? C87 C86 C89 123.6(5) . . ? C86 C87 H87 120.0 . . ? C88 C87 C86 120.0 . . ? C88 C87 H87 120.0 . . ? C83 C88 C82 119.4(4) . . ? C87 C88 C82 120.3(4) . . ? C87 C88 C83 120.0 . . ? N90 C89 C86 114.0(7) . . ? N90 C89 H89A 108.8 . . ? N90 C89 H89B 108.8 . . ? C86 C89 H89A 108.7 . . ? C86 C89 H89B 108.8 . . ? H89A C89 H89B 107.6 . . ? O29 C91 N90 120.6(9) . . ? O29 C91 N92 123.0(10) . . ? N92 C91 N90 116.2(9) . . ? O30 C93 N92 122.1(11) . . ? O30 C93 C94 123.8(11) . . ? N92 C93 C94 114.1(9) . . ? C93 C94 C96 120.1(10) . . ? C95 C94 C93 116.8(11) . . ? C95 C94 C96 123.0(12) . . ? N90 C95 H95 116.3 . . ? C94 C95 N90 127.4(11) . . ? C94 C95 H95 116.3 . . ? C94 C96 H96A 109.5 . . ? C94 C96 H96B 109.5 . . ? C94 C96 H96C 109.5 . . ? H96A C96 H96B 109.5 . . ? H96A C96 H96C 109.5 . . ? H96B C96 H96C 109.5 . . ? O31 C101 O32 129.0(7) . . ? O31 C101 C104 116.3(8) . . ? O31 C101 C304 118.4(11) . . ? O32 C101 C104 114.7(8) . . ? O32 C101 C304 112.6(11) . . ? C304 C101 C104 2.1(14) . . ? O33 C102 O34 127.1(7) . . ? O33 C102 C108 114.8(8) . . ? O33 C102 C308 116.3(10) . . ? O34 C102 C108 118.0(8) . . ? O34 C102 C308 116.5(10) . . ? C108 C102 C308 1.7(13) . . ? C104 C103 H103 120.0 . . ? C104 C103 C108 120.0 . . ? C108 C103 H103 120.0 . . ? C103 C104 C101 117.7(8) . . ? C103 C104 C105 120.0 . . ? C105 C104 C101 121.8(7) . . ? C104 C105 H105 120.0 . . ? C106 C105 C104 120.0 . . ? C106 C105 H105 120.0 . . ? C105 C106 C109 119.9(8) . . ? C107 C106 C105 120.0 . . ? C107 C106 C109 120.1(8) . . ? C106 C107 H107 120.0 . . ? C106 C107 C108 120.0 . . ? C108 C107 H107 120.0 . . ? C103 C108 C102 121.9(8) . . ? C107 C108 C102 117.5(8) . . ? C107 C108 C103 120.0 . . ? C106 C109 H10A 109.8 . . ? C106 C109 H10B 109.8 . . ? H10A C109 H10B 108.2 . . ? N110 C109 C106 109.6(5) . . ? N110 C109 H10A 109.7 . . ? N110 C109 H10B 109.8 . . ? C111 N110 C109 121.0(8) . . ? C111 N110 C115 123.3(2) . . ? C115 N110 C109 115.8(8) . . ? N112 C111 N110 117.5(4) . . ? O35 C111 N110 120.7(9) . . ? O35 C111 N112 121.8(8) . . ? C111 N112 H112 118.8 . . ? C111 N112 C113 122.4(4) . . ? C113 N112 H112 118.8 . . ? N112 C113 C114 120.8(2) . . ? O36 C113 N112 116.0(8) . . ? O36 C113 C114 123.3(8) . . ? C113 C114 C115 116.80(17) . . ? C113 C114 C116 124.1(9) . . ? C115 C114 C116 119.1(9) . . ? N110 C115 C114 119.26(18) . . ? N110 C115 H115 120.4 . . ? C114 C115 H115 120.4 . . ? C114 C116 H11A 109.5 . . ? C114 C116 H11B 109.5 . . ? C114 C116 H11C 109.5 . . ? H11A C116 H11B 109.5 . . ? H11A C116 H11C 109.5 . . ? H11B C116 H11C 109.5 . . ? C304 C303 H303 120.0 . . ? C304 C303 C308 120.0 . . ? C308 C303 H303 120.0 . . ? C303 C304 C101 118.2(15) . . ? C305 C304 C101 121.4(15) . . ? C305 C304 C303 120.0 . . ? C304 C305 H305 120.0 . . ? C306 C305 C304 120.0 . . ? C306 C305 H305 120.0 . . ? C305 C306 C307 120.0 . . ? C305 C306 C309 117.4(12) . . ? C307 C306 C309 122.6(12) . . ? C306 C307 H307 120.0 . . ? C308 C307 C306 120.0 . . ? C308 C307 H307 120.0 . . ? C303 C308 C102 116.8(14) . . ? C307 C308 C102 123.1(14) . . ? C307 C308 C303 120.0 . . ? C306 C309 H30A 110.3 . . ? C306 C309 H30B 110.4 . . ? H30A C309 H30B 108.6 . . ? N310 C309 C306 106.9(10) . . ? N310 C309 H30A 110.3 . . ? N310 C309 H30B 110.3 . . ? C311 N310 C309 115.6(9) . . ? C311 N310 C315 123.5(2) . . ? C315 N310 C309 120.9(8) . . ? N312 C311 N310 117.4(4) . . ? O35B C311 N310 123.7(10) . . ? O35B C311 N312 118.9(10) . . ? C311 N312 H312 118.8 . . ? C311 N312 C313 122.5(4) . . ? C313 N312 H312 118.8 . . ? N312 C313 C314 120.9(2) . . ? O36B C313 N312 118.4(10) . . ? O36B C313 C314 120.7(10) . . ? C313 C314 C315 116.69(17) . . ? C313 C314 C316 120.7(12) . . ? C315 C314 C316 122.7(12) . . ? N310 C315 C314 119.09(18) . . ? N310 C315 H315 120.5 . . ? C314 C315 H315 120.5 . . ? C314 C316 H31A 109.5 . . ? C314 C316 H31B 109.5 . . ? C314 C316 H31C 109.5 . . ? H31A C316 H31B 109.5 . . ? H31A C316 H31C 109.5 . . ? H31B C316 H31C 109.5 . . ? O37 C121 C124 114.8(7) . . ? O38 C121 O37 129.4(7) . . ? O38 C121 C124 115.8(6) . . ? O39 C122 C128 115.5(6) . . ? O40 C122 O39 125.7(7) . . ? O40 C122 C128 118.8(6) . . ? C124 C123 H123 120.0 . . ? C124 C123 C128 120.0 . . ? C128 C123 H123 120.0 . . ? C123 C124 C121 121.6(4) . . ? C125 C124 C121 118.4(4) . . ? C125 C124 C123 120.0 . . ? C124 C125 H125 120.0 . . ? C124 C125 C126 120.0 . . ? C126 C125 H125 120.0 . . ? C125 C126 C129 116.7(4) . . ? C127 C126 C125 120.0 . . ? C127 C126 C129 123.3(4) . . ? C126 C127 H127 120.0 . . ? C126 C127 C128 120.0 . . ? C128 C127 H127 120.0 . . ? C123 C128 C122 120.3(4) . . ? C127 C128 C122 119.6(4) . . ? C127 C128 C123 120.0 . . ? N130 C129 C126 113.6(6) . . ? N130 C129 H12A 108.9 . . ? N130 C129 H12B 108.9 . . ? C126 C129 H12A 108.9 . . ? C126 C129 H12B 108.9 . . ? H12A C129 H12B 107.7 . . ? O41 C131 N130 122.8(8) . . ? O41 C131 N132 122.3(8) . . ? N130 C131 N132 114.9(7) . . ? O42 C133 N132 118.2(9) . . ? O42 C133 C134 125.6(10) . . ? N132 C133 C134 116.2(8) . . ? C133 C134 C136 118.7(9) . . ? C135 C134 C133 117.4(9) . . ? C135 C134 C136 123.7(10) . . ? N130 C135 C134 123.8(9) . . ? N130 C135 H135 118.1 . . ? C134 C135 H135 118.1 . . ? C134 C136 H13A 109.5 . . ? C134 C136 H13B 109.5 . . ? C134 C136 H13C 109.5 . . ? H13A C136 H13B 109.5 . . ? H13A C136 H13C 109.5 . . ? H13B C136 H13C 109.5 . . ? O43 C141 O44 127.0(7) . . ? O43 C141 C144 116.3(7) . . ? O44 C141 C144 116.5(7) . . ? O45 C142 O46 128.6(7) . . ? O45 C142 C148 116.7(8) . . ? O46 C142 C148 114.5(7) . . ? C144 C143 H143 120.0 . . ? C144 C143 C148 120.0 . . ? C148 C143 H143 120.0 . . ? C143 C144 C141 121.0(7) . . ? C145 C144 C141 118.9(7) . . ? C145 C144 C143 120.0 . . ? C144 C145 H145 120.0 . . ? C144 C145 C146 120.0 . . ? C146 C145 H145 120.0 . . ? C145 C146 C149 116.2(7) . . ? C147 C146 C145 120.0 . . ? C147 C146 C149 123.7(7) . . ? C146 C147 H147 120.0 . . ? C146 C147 C148 120.0 . . ? C148 C147 H147 120.0 . . ? C143 C148 C142 119.1(7) . . ? C147 C148 C142 120.8(7) . . ? C147 C148 C143 120.0 . . ? N150 C149 C146 109.5(9) . . ? N150 C149 H14A 109.8 . . ? N150 C149 H14B 109.8 . . ? C146 C149 H14A 109.8 . . ? C146 C149 H14B 109.8 . . ? H14A C149 H14B 108.2 . . ? O48 C151 N150 123.1(6) . . ? O48 C151 N152 119.1(6) . . ? N152 C151 N150 117.7(4) . . ? O47 C153 N152 112.1(5) . . ? O47 C153 C154 126.8(5) . . ? N152 C153 C154 120.8(2) . . ? C153 C154 C155 116.98(18) . . ? C153 C154 C156 119.4(2) . . ? C155 C154 C156 119.1(2) . . ? N150 C155 C154 118.73(18) . . ? N150 C155 H155 120.6 . . ? C154 C155 H155 120.6 . . ? C154 C156 H15A 109.5 . . ? C154 C156 H15B 109.5 . . ? C154 C156 H15C 109.5 . . ? H15A C156 H15B 109.5 . . ? H15A C156 H15C 109.5 . . ? H15B C156 H15C 109.5 . . ? O49 C161 O50 127.8(7) . . ? O49 C161 C164 117.2(6) . . ? O50 C161 C164 114.9(6) . . ? O51 C162 O52 127.9(7) . . ? O51 C162 C168 115.5(6) . . ? O52 C162 C168 116.0(6) . . ? C164 C163 H163 120.0 . . ? C164 C163 C168 120.0 . . ? C168 C163 H163 120.0 . . ? C163 C164 C161 119.2(4) . . ? C165 C164 C161 120.5(4) . . ? C165 C164 C163 120.0 . . ? C164 C165 H165 120.0 . . ? C164 C165 C166 120.0 . . ? C166 C165 H165 120.0 . . ? C165 C166 C169 118.2(4) . . ? C167 C166 C165 120.0 . . ? C167 C166 C169 121.8(4) . . ? C166 C167 H167 120.0 . . ? C168 C167 C166 120.0 . . ? C168 C167 H167 120.0 . . ? C163 C168 C162 119.9(4) . . ? C167 C168 C162 120.1(4) . . ? C167 C168 C163 120.0 . . ? N170 C169 C166 115.5(6) . . ? N170 C169 H16D 108.4 . . ? N170 C169 H16E 108.4 . . ? C166 C169 H16D 108.4 . . ? C166 C169 H16E 108.4 . . ? H16D C169 H16E 107.5 . . ? O53 C171 N170 122.3(9) . . ? O53 C171 N172 122.2(9) . . ? N170 C171 N172 115.4(9) . . ? O54 C173 N172 119.6(9) . . ? O54 C173 C174 123.5(9) . . ? N172 C173 C174 116.9(9) . . ? C173 C174 C176 121.6(9) . . ? C175 C174 C173 117.5(10) . . ? C175 C174 C176 120.9(10) . . ? N170 C175 H175 118.5 . . ? C174 C175 N170 123.1(9) . . ? C174 C175 H175 118.5 . . ? C174 C176 H17A 109.5 . . ? C174 C176 H17B 109.5 . . ? C174 C176 H17C 109.5 . . ? H17A C176 H17B 109.5 . . ? H17A C176 H17C 109.5 . . ? H17B C176 H17C 109.5 . . ? O55 C181 O56 129.1(7) . . ? O55 C181 C184 115.1(7) . . ? O56 C181 C184 115.8(6) . . ? O57 C182 O58 126.3(8) . . ? O57 C182 C188 116.6(6) . . ? O58 C182 C188 117.1(6) . . ? C184 C183 H183 120.0 . . ? C184 C183 C188 120.0 . . ? C188 C183 H183 120.0 . . ? C183 C184 C181 119.1(5) . . ? C183 C184 C185 120.0 . . ? C185 C184 C181 120.9(5) . . ? C184 C185 H185 120.0 . . ? C184 C185 C186 120.0 . . ? C186 C185 H185 120.0 . . ? C185 C186 C189 116.3(5) . . ? C187 C186 C185 120.0 . . ? C187 C186 C189 123.7(5) . . ? C186 C187 H187 120.0 . . ? C188 C187 C186 120.0 . . ? C188 C187 H187 120.0 . . ? C183 C188 C182 118.9(5) . . ? C187 C188 C182 120.8(5) . . ? C187 C188 C183 120.0 . . ? N190 C189 C186 114.6(8) . . ? N190 C189 H18A 108.6 . . ? N190 C189 H18B 108.6 . . ? C186 C189 H18A 108.6 . . ? C186 C189 H18B 108.6 . . ? H18A C189 H18B 107.6 . . ? O59 C191 N192 115.3(16) . . ? N190 C191 O59 121.3(17) . . ? N190 C191 N192 123.4(15) . . ? O60 C193 N192 118.5(13) . . ? O60 C193 C194 120.8(14) . . ? N192 C193 C194 120.7(11) . . ? C193 C194 C196 122.3(12) . . ? C195 C194 C193 118.0(12) . . ? C195 C194 C196 119.6(11) . . ? N190 C195 H195 120.9 . . ? C194 C195 N190 118.2(11) . . ? C194 C195 H195 120.9 . . ? C194 C196 H19A 109.5 . . ? C194 C196 H19B 109.5 . . ? C194 C196 H19C 109.5 . . ? H19A C196 H19B 109.5 . . ? H19A C196 H19C 109.5 . . ? H19B C196 H19C 109.5 . . ? O61 C201 O62 129.8(7) . . ? O61 C201 C203 117.2(6) . . ? O62 C201 C203 112.7(7) . . ? O63 C202 C205 116.6(6) . . ? O64 C202 O63 125.3(7) . . ? O64 C202 C205 118.1(7) . . ? C204 C203 C201 117.9(4) . . ? C204 C203 C208 120.0 . . ? C208 C203 C201 122.1(4) . . ? C203 C204 H204 120.0 . . ? C203 C204 C205 120.0 . . ? C205 C204 H204 120.0 . . ? C204 C205 C202 120.6(4) . . ? C204 C205 C206 120.0 . . ? C206 C205 C202 119.4(4) . . ? C205 C206 H206 120.0 . . ? C207 C206 C205 120.0 . . ? C207 C206 H206 120.0 . . ? C206 C207 C208 120.0 . . ? C206 C207 C209 121.2(5) . . ? C208 C207 C209 118.8(5) . . ? C203 C208 H208 120.0 . . ? C207 C208 C203 120.0 . . ? C207 C208 H208 120.0 . . ? N210 C209 C207 110.0(7) . . ? N210 C209 H20A 109.7 . . ? N210 C209 H20B 109.7 . . ? C207 C209 H20A 109.7 . . ? C207 C209 H20B 109.7 . . ? H20A C209 H20B 108.2 . . ? O65 C211 N210 123.5(10) . . ? O65 C211 N212 121.2(10) . . ? N212 C211 N210 115.2(11) . . ? O66 C213 N212 118.2(13) . . ? O66 C213 C214 124.3(14) . . ? N212 C213 C214 117.5(13) . . ? C213 C214 C216 116.8(13) . . ? C215 C214 C213 114.5(13) . . ? C215 C214 C216 128.7(13) . . ? N210 C215 H215 115.7 . . ? C214 C215 N210 128.7(11) . . ? C214 C215 H215 115.7 . . ? C214 C216 H21A 109.5 . . ? C214 C216 H21B 109.5 . . ? C214 C216 H21C 109.5 . . ? H21A C216 H21B 109.5 . . ? H21A C216 H21C 109.5 . . ? H21B C216 H21C 109.5 . . ? O67 C221 O68 126.1(7) . . ? O67 C221 C224 118.2(8) . . ? O68 C221 C224 115.6(7) . . ? O69 C222 C228 115.1(7) . . ? O70 C222 O69 127.7(7) . . ? O70 C222 C228 117.1(7) . . ? C224 C223 H223 120.0 . . ? C224 C223 C228 120.0 . . ? C228 C223 H223 120.0 . . ? C223 C224 C221 120.4(7) . . ? C223 C224 C225 120.0 . . ? C225 C224 C221 119.5(7) . . ? C224 C225 H225 120.0 . . ? C226 C225 C224 120.0 . . ? C226 C225 H225 120.0 . . ? C225 C226 C227 120.0 . . ? C225 C226 C229 113.8(8) . . ? C227 C226 C229 125.6(8) . . ? C226 C227 H227 120.0 . . ? C228 C227 C226 120.0 . . ? C228 C227 H227 120.0 . . ? C223 C228 C222 121.3(7) . . ? C227 C228 C222 118.5(7) . . ? C227 C228 C223 120.0 . . ? N230 C229 C226 108.7(5) . . ? N230 C229 H22A 109.9 . . ? N230 C229 H22B 109.9 . . ? C226 C229 H22A 110.0 . . ? C226 C229 H22B 109.9 . . ? H22A C229 H22B 108.3 . . ? O72 C231 N230 126.7(7) . . ? O72 C231 N232 114.3(7) . . ? N232 C231 N230 118.4(3) . . ? O71 C233 N232 114.2(6) . . ? O71 C233 C234 125.1(6) . . ? N232 C233 C234 120.6(2) . . ? C233 C234 C235 117.99(15) . . ? C233 C234 C236 121.10(17) . . ? C235 C234 C236 120.92(17) . . ? N230 C235 C234 118.85(17) . . ? N230 C235 H235 120.6 . . ? C234 C235 H235 120.6 . . ? C234 C236 H23A 109.5 . . ? C234 C236 H23B 109.5 . . ? C234 C236 H23C 109.5 . . ? H23A C236 H23B 109.5 . . ? H23A C236 H23C 109.5 . . ? H23B C236 H23C 109.5 . . ? C2S O2S Cu2 118.6(9) . . ? C7S O4S Cu4 134.8(8) . . ? C12S O8S Cu8 136.5(9) . . ? C17S O10S Cu10 140.7(8) . . ? C2S N4S C3S 136.4(14) . . ? C2S N4S C5S 113.0(14) . . ? C5S N4S C3S 110.5(10) . . ? C7S N8S C9S 127.3(11) . . ? C7S N8S C10S 121.3(10) . . ? C9S N8S C10S 111.3(8) . . ? C12S N14S C13S 128.4(12) . . ? C12S N14S C15S 114.9(11) . . ? C15S N14S C13S 116.7(10) . . ? C17S N18S C19S 118.6(9) . . ? C17S N18S C20S 127.0(10) . . ? C19S N18S C20S 114.4(8) . . ? H1SA C1S H1SB 109.5 . . ? H1SA C1S H1SC 109.5 . . ? H1SB C1S H1SC 109.5 . . ? C2S C1S H1SA 109.5 . . ? C2S C1S H1SB 109.5 . . ? C2S C1S H1SC 109.5 . . ? O2S C2S C1S 122.7(13) . . ? N4S C2S O2S 129.5(16) . . ? N4S C2S C1S 107.8(15) . . ? N4S C3S H3SA 108.8 . . ? N4S C3S H3SB 109.5 . . ? N4S C3S H3SC 110.0 . . ? H3SA C3S H3SB 109.5 . . ? H3SA C3S H3SC 109.5 . . ? H3SB C3S H3SC 109.5 . . ? N4S C5S H5SA 109.0 . . ? N4S C5S H5SB 111.0 . . ? N4S C5S H5SC 108.4 . . ? H5SA C5S H5SB 109.5 . . ? H5SA C5S H5SC 109.5 . . ? H5SB C5S H5SC 109.5 . . ? H6SA C6S H6SB 109.5 . . ? H6SA C6S H6SC 109.5 . . ? H6SB C6S H6SC 109.5 . . ? C7S C6S H6SA 109.5 . . ? C7S C6S H6SB 109.5 . . ? C7S C6S H6SC 109.5 . . ? O4S C7S N8S 117.6(12) . . ? O4S C7S C6S 123.8(11) . . ? N8S C7S C6S 118.5(11) . . ? N8S C9S H9SA 109.5 . . ? N8S C9S H9SB 109.5 . . ? N8S C9S H9SC 109.5 . . ? H9SA C9S H9SB 109.5 . . ? H9SA C9S H9SC 109.5 . . ? H9SB C9S H9SC 109.5 . . ? N8S C10S H10C 109.5 . . ? N8S C10S H10D 109.5 . . ? N8S C10S H10E 109.5 . . ? H10C C10S H10D 109.5 . . ? H10C C10S H10E 109.5 . . ? H10D C10S H10E 109.5 . . ? H11D C11S H11E 109.5 . . ? H11D C11S H11F 109.5 . . ? H11E C11S H11F 109.5 . . ? C12S C11S H11D 109.5 . . ? C12S C11S H11E 109.5 . . ? C12S C11S H11F 109.5 . . ? O8S C12S N14S 128.0(14) . . ? O8S C12S C11S 122.6(12) . . ? N14S C12S C11S 109.3(12) . . ? N14S C13S H13D 109.5 . . ? N14S C13S H13E 109.5 . . ? N14S C13S H13F 109.5 . . ? H13D C13S H13E 109.5 . . ? H13D C13S H13F 109.5 . . ? H13E C13S H13F 109.5 . . ? N14S C15S H15D 109.5 . . ? N14S C15S H15E 109.5 . . ? N14S C15S H15F 109.5 . . ? H15D C15S H15E 109.5 . . ? H15D C15S H15F 109.5 . . ? H15E C15S H15F 109.5 . . ? H16F C16S H16G 109.5 . . ? H16F C16S H16H 109.5 . . ? H16G C16S H16H 109.5 . . ? C17S C16S H16F 109.5 . . ? C17S C16S H16G 109.5 . . ? C17S C16S H16H 109.5 . . ? O10S C17S N18S 125.8(11) . . ? O10S C17S C16S 120.8(9) . . ? N18S C17S C16S 113.0(10) . . ? N18S C19S H19D 109.5 . . ? N18S C19S H19E 109.5 . . ? N18S C19S H19F 109.5 . . ? H19D C19S H19E 109.5 . . ? H19D C19S H19F 109.5 . . ? H19E C19S H19F 109.5 . . ? N18S C20S H20C 109.5 . . ? N18S C20S H20D 109.5 . . ? N18S C20S H20E 109.5 . . ? H20C C20S H20D 109.5 . . ? H20C C20S H20E 109.5 . . ? H20D C20S H20E 109.5 . . ? # SQUEEZE RESULTS (APPEND TO CIF) # Note: Data are Listed for all Voids in the P1 Unit Cell # i.e. Centre of Gravity, Solvent Accessible Volume, # Recovered number of Electrons in the Void and # Details about the Squeezed Material loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.006 -0.009 -0.010 10305 3765 ' ' _platon_squeeze_details ; ; _database_code_depnum_ccdc_archive 'CCDC 962336'