# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # 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_mm109squeeze _database_code_depnum_ccdc_archive 'CCDC 918432' #TrackingRef 'TMOF-1.cif' _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common TMOF-1 _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C168 H166 N12 O44 Zn8' _chemical_formula_weight 3580.08 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' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 21.898(3) _cell_length_b 22.149(3) _cell_length_c 24.663(3) _cell_angle_alpha 109.978(7) _cell_angle_beta 109.835(7) _cell_angle_gamma 104.489(7) _cell_volume 9626(2) _cell_formula_units_Z 2 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 7470 _cell_measurement_theta_min 2.17 _cell_measurement_theta_max 30.09 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.235 _exptl_crystal_F_000 3700 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 2.05 _exptl_crystal_size_mid 0.75 _exptl_crystal_size_min 0.2 _exptl_absorpt_coefficient_mu 1.051 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.483 _exptl_absorpt_correction_T_max 0.809 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Bruker X8 APEX' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 189824 _diffrn_reflns_av_unetI/netI 0.0810 _diffrn_reflns_av_R_equivalents 0.0718 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 30 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 31 _diffrn_reflns_limit_l_min -34 _diffrn_reflns_limit_l_max 34 _diffrn_reflns_theta_min 1.761 _diffrn_reflns_theta_max 30.841 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.944 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.944 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.944 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 57091 _reflns_number_gt 33380 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _reflns_special_details ; Data were apparently pre-merged, so _diffrn_reflns_number etc. will have to be added later. Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXL-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics ? _computing_publication_material ? _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. It should be noted that in the cif-check output there are a number of alerts. Alerts involing 'Large Non-Solvent' ratios, "Large Hirshfeld Differences,' 'Short interactions,' and 'High/Low Ueq compared to neighbors' are to be expected in a porous structure, such as a MOF. Due to the large solvent accessible pore space, solvent becomes entrapped in these voids, and motion of such molecules is observed. This gives rise to the alerts observed in the cif-check output. MERG 2 DFIX -0.8 O5 H5 DFIX -0.8 H26a O26 DFIX -0.8 O18 H18a DFIX -0.8 H8a O8 DFIX -0.8 H26a O26 FLAT C176 O47 C175 N15 C177 SIMU ISOR ISOR 0.01 O45 EADP C179 C183 EADP C186 C187 EADP C184 C188 EADP C185 C189 EADP N18 N19 EADP C173 C175 EADP C172 C176 EADP C174 C177 EADP N14 N15 EADP C167 C169 EADP C168 C171 EADP C166 C170 EADP N12 N13 EXYZ C179 C183 EXYZ C186 C187 EXYZ C184 C188 EXYZ C185 C189 EXYZ N18 N19 EADP O44 C170 ISOR 0.010 O44 C170 FMAP 2 PLAN 25 ACTA BOND $H CONF LIST 6 WGHT 0.11940 L.S. 4 TEMP -183.00 FVAR 1.01667 0.57012 0.67346 0.39091 0.19030 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1173P)^2^] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens mixed _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_number_reflns 57091 _refine_ls_number_parameters 2371 _refine_ls_number_restraints 4340 _refine_ls_R_factor_all 0.1176 _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.2066 _refine_ls_wR_factor_gt 0.1774 _refine_ls_goodness_of_fit_ref 1.043 _refine_ls_restrained_S_all 1.044 _refine_ls_shift/su_max 0.169 _refine_ls_shift/su_mean 0.003 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.2087(3) 0.7168(3) 0.3946(2) 0.0826(19) Uani 1 1 d . U . . . H1 H 0.2100 0.6756 0.3668 0.099 Uiso 1 1 calc R U . . . C2 C 0.2214(4) 0.7303(4) 0.4579(3) 0.106(3) Uani 1 1 d . U . . . H2 H 0.2305 0.6975 0.4725 0.127 Uiso 1 1 calc R U . . . C3 C 0.2210(4) 0.7898(4) 0.4995(2) 0.100(2) Uani 1 1 d . U . . . H3 H 0.2311 0.7983 0.5427 0.120 Uiso 1 1 calc R U . . . C4 C 0.2058(3) 0.8379(3) 0.4784(2) 0.0713(16) Uani 1 1 d . U . . . H4 H 0.2046 0.8787 0.5069 0.086 Uiso 1 1 calc R U . . . C5 C 0.1923(2) 0.8254(2) 0.41470(18) 0.0526(11) Uani 1 1 d . U . . . C6 C 0.1941(2) 0.7645(2) 0.37278(19) 0.0575(13) Uani 1 1 d . U . . . C7 C 0.1796(2) 0.7600(2) 0.30673(18) 0.0496(11) Uani 1 1 d . U . . . H7 H 0.1809 0.7168 0.2771 0.060 Uiso 1 1 calc R U . . . C8 C 0.1744(2) 0.8705(2) 0.38346(18) 0.0472(10) Uani 1 1 d . U . . . H8 H 0.1729 0.9136 0.4131 0.057 Uiso 1 1 calc R U . . . C9 C 0.2318(2) 0.8274(2) 0.3175(2) 0.0587(13) Uani 1 1 d . U . . . C10 C 0.2775(3) 0.8338(3) 0.2903(3) 0.0702(15) Uani 1 1 d . U . . . H10 H 0.2784 0.7928 0.2618 0.084 Uiso 1 1 calc R U . . . C11 C 0.3211(3) 0.8991(3) 0.3045(3) 0.0876(18) Uani 1 1 d . U . . . H11 H 0.3521 0.9037 0.2856 0.105 Uiso 1 1 calc R U . . . C12 C 0.3200(3) 0.9593(4) 0.3472(4) 0.096(2) Uani 1 1 d . U . . . H12 H 0.3516 1.0048 0.3584 0.115 Uiso 1 1 calc R U . . . C13 C 0.2722(3) 0.9528(3) 0.3739(3) 0.0756(16) Uani 1 1 d . U . . . H13 H 0.2702 0.9936 0.4017 0.091 Uiso 1 1 calc R U . . . C14 C 0.2293(2) 0.8876(2) 0.3590(2) 0.0553(12) Uani 1 1 d . U . . . C15 C 0.10757(18) 0.76277(19) 0.27997(15) 0.0366(8) Uani 1 1 d . U . . . C16 C 0.10403(19) 0.82206(18) 0.32167(16) 0.0359(8) Uani 1 1 d . U . . . C17 C 0.04313(18) 0.83413(17) 0.30478(15) 0.0330(7) Uani 1 1 d . U . . . C18 C -0.01487(18) 0.78606(18) 0.24455(16) 0.0356(7) Uani 1 1 d . U . . . H18 H -0.0570 0.7939 0.2314 0.043 Uiso 1 1 calc R U . . . C19 C -0.01265(19) 0.72741(18) 0.20355(16) 0.0361(8) Uani 1 1 d . U . . . H19 H -0.0537 0.6947 0.1630 0.043 Uiso 1 1 calc R U . . . C20 C 0.04894(17) 0.71493(17) 0.22031(15) 0.0317(7) Uani 1 1 d . U . . . C21 C 0.04821(18) 0.65193(17) 0.17102(15) 0.0321(7) Uani 1 1 d . U . . . C22 C 0.03471(18) 0.89405(17) 0.34741(15) 0.0314(7) Uani 1 1 d . U . . . C23 C 0.2777(2) 1.22316(19) 0.65858(18) 0.0394(8) Uani 1 1 d . U . . . C24 C 0.3007(2) 1.1779(2) 0.67720(19) 0.0447(9) Uani 1 1 d . U . . . H24 H 0.2676 1.1321 0.6638 0.054 Uiso 1 1 calc R U . . . C25 C 0.3722(2) 1.1995(2) 0.7154(2) 0.0536(11) Uani 1 1 d . U . . . H25 H 0.3887 1.1689 0.7293 0.064 Uiso 1 1 calc R U . . . C26 C 0.4207(2) 1.2659(3) 0.7338(2) 0.0595(12) Uani 1 1 d . U . . . H26 H 0.4702 1.2803 0.7595 0.071 Uiso 1 1 calc R U . . . C27 C 0.3968(2) 1.3109(2) 0.7149(2) 0.0531(10) Uani 1 1 d . U . . . H27 H 0.4298 1.3565 0.7278 0.064 Uiso 1 1 calc R U . . . C28 C 0.3253(2) 1.28965(19) 0.67731(19) 0.0417(8) Uani 1 1 d . U . . . C29 C 0.20156(19) 1.20835(18) 0.61584(18) 0.0379(8) Uani 1 1 d . U . . . H29 H 0.1667 1.1602 0.6018 0.046 Uiso 1 1 calc R U . . . C30 C 0.28999(19) 1.33186(19) 0.65143(18) 0.0403(8) Uani 1 1 d . U . . . H30 H 0.3251 1.3802 0.6662 0.048 Uiso 1 1 calc R U . . . C31 C 0.18602(19) 1.26693(19) 0.65467(17) 0.0391(8) Uani 1 1 d . U . . . C32 C 0.23339(19) 1.33371(19) 0.67284(18) 0.0414(8) Uani 1 1 d . U . . . C33 C 0.2240(2) 1.3927(2) 0.70592(19) 0.0467(9) Uani 1 1 d . U . . . H33 H 0.2558 1.4385 0.7180 0.056 Uiso 1 1 calc R U . . . C34 C 0.1681(3) 1.3846(2) 0.7212(2) 0.0562(11) Uani 1 1 d . U . . . H34 H 0.1611 1.4250 0.7427 0.067 Uiso 1 1 calc R U . . . C35 C 0.1223(2) 1.3188(2) 0.7056(2) 0.0527(10) Uani 1 1 d . U . . . H35 H 0.0854 1.3139 0.7180 0.063 Uiso 1 1 calc R U . . . C36 C 0.1310(2) 1.2592(2) 0.67137(18) 0.0436(9) Uani 1 1 d . U . . . H36 H 0.0993 1.2135 0.6596 0.052 Uiso 1 1 calc R U . . . C37 C 0.2025(2) 1.22009(18) 0.55778(18) 0.0392(8) Uani 1 1 d . U . . . C38 C 0.2521(2) 1.28715(18) 0.57765(18) 0.0398(8) Uani 1 1 d . U . . . C39 C 0.2596(2) 1.3085(2) 0.5322(2) 0.0473(9) Uani 1 1 d . U . . . C40 C 0.2165(3) 1.2613(2) 0.4666(2) 0.0577(12) Uani 1 1 d . U . . . H40 H 0.2210 1.2748 0.4350 0.069 Uiso 1 1 calc R U . . . C41 C 0.1672(3) 1.1954(2) 0.4463(2) 0.0535(11) Uani 1 1 d . U . . . H41 H 0.1376 1.1642 0.4010 0.064 Uiso 1 1 calc R U . . . C42 C 0.1607(2) 1.17414(18) 0.49196(17) 0.0386(8) Uani 1 1 d . U . . . C43 C 0.10573(19) 1.10204(18) 0.46641(16) 0.0356(7) Uani 1 1 d . U . . . C44 C 0.3129(3) 1.3786(2) 0.5496(2) 0.0494(10) Uani 1 1 d . U . . . C45 C -0.2094(2) 1.15718(19) 0.33178(17) 0.0429(9) Uani 1 1 d . U . . . C46 C -0.1480(3) 1.2123(2) 0.3842(2) 0.0593(12) Uani 1 1 d . U . . . H46 H -0.1172 1.2051 0.4169 0.071 Uiso 1 1 calc R U . . . C47 C -0.1325(3) 1.2780(2) 0.3878(2) 0.0817(18) Uani 1 1 d . U . . . H47 H -0.0913 1.3171 0.4246 0.098 Uiso 1 1 calc R U . . . C48 C -0.1751(4) 1.2889(2) 0.3394(3) 0.0846(19) Uani 1 1 d . U . . . H48 H -0.1629 1.3349 0.3430 0.101 Uiso 1 1 calc R U . . . C49 C -0.2345(3) 1.2338(2) 0.2867(2) 0.0583(12) Uani 1 1 d . U . . . H49 H -0.2633 1.2407 0.2527 0.070 Uiso 1 1 calc R U . . . C50 C -0.2525(2) 1.16805(19) 0.28310(17) 0.0423(9) Uani 1 1 d . U . . . C51 C -0.2353(2) 1.08139(18) 0.31953(15) 0.0381(8) Uani 1 1 d . U . . . H51 H -0.2034 1.0746 0.3549 0.046 Uiso 1 1 calc R U . . . C52 C -0.31554(19) 1.10082(18) 0.22872(16) 0.0357(8) Uani 1 1 d . U . . . H52 H -0.3476 1.1081 0.1938 0.043 Uiso 1 1 calc R U . . . C53 C -0.3103(2) 1.06094(18) 0.31113(16) 0.0394(8) Uani 1 1 d . U . . . C54 C -0.3361(3) 1.0362(2) 0.34727(19) 0.0511(10) Uani 1 1 d . U . . . H54 H -0.3062 1.0290 0.3804 0.061 Uiso 1 1 calc R U . . . C55 C -0.4070(3) 1.0221(3) 0.3340(2) 0.0648(13) Uani 1 1 d . U . . . H55 H -0.4256 1.0054 0.3582 0.078 Uiso 1 1 calc R U . . . C56 C -0.4493(3) 1.0327(3) 0.2858(2) 0.0689(14) Uani 1 1 d . U . . . H56 H -0.4972 1.0238 0.2773 0.083 Uiso 1 1 calc R U . . . C57 C -0.4231(2) 1.0564(2) 0.2484(2) 0.0526(10) Uani 1 1 d . U . . . H57 H -0.4535 1.0619 0.2141 0.063 Uiso 1 1 calc R U . . . C58 C -0.3532(2) 1.0714(2) 0.26226(17) 0.0401(8) Uani 1 1 d . U . . . C59 C -0.23992(18) 1.03989(17) 0.25303(15) 0.0333(7) Uani 1 1 d . U . . . C60 C -0.28294(18) 1.05080(17) 0.20370(15) 0.0314(7) Uani 1 1 d . U . . . C61 C -0.29082(17) 1.01844(16) 0.14056(15) 0.0286(6) Uani 1 1 d . U . . . C62 C -0.25524(17) 0.97478(18) 0.12769(16) 0.0328(7) Uani 1 1 d . U . . . H62 H -0.2620 0.9508 0.0846 0.039 Uiso 1 1 calc R U . . . C63 C -0.21109(19) 0.96641(19) 0.17640(16) 0.0370(8) Uani 1 1 d . U . . . H63 H -0.1849 0.9393 0.1676 0.044 Uiso 1 1 calc R U . . . C64 C -0.20416(18) 0.99795(17) 0.23999(15) 0.0330(7) Uani 1 1 d . U . . . C65 C -0.1573(2) 0.98646(18) 0.29198(16) 0.0381(8) Uani 1 1 d . U . . . C66 C -0.33649(16) 1.02778(16) 0.08650(14) 0.0270(6) Uani 1 1 d . U . . . C67 C -0.42337(18) 0.34431(19) -0.07097(16) 0.0337(7) Uani 1 1 d . U . . . C68 C -0.4743(2) 0.3612(2) -0.05576(17) 0.0418(8) Uani 1 1 d . U . . . H68 H -0.5068 0.3295 -0.0501 0.050 Uiso 1 1 calc R U . . . C69 C -0.4770(2) 0.4255(2) -0.04891(18) 0.0480(10) Uani 1 1 d . U . . . H69 H -0.5115 0.4378 -0.0383 0.058 Uiso 1 1 calc R U . . . C70 C -0.4302(2) 0.4711(2) -0.05735(17) 0.0462(10) Uani 1 1 d . U . . . H70 H -0.4327 0.5148 -0.0521 0.055 Uiso 1 1 calc R U . . . C71 C -0.3790(2) 0.45475(19) -0.07355(16) 0.0380(8) Uani 1 1 d . U . . . H71 H -0.3470 0.4868 -0.0793 0.046 Uiso 1 1 calc R U . . . C72 C -0.37601(17) 0.39050(17) -0.08100(15) 0.0312(7) Uani 1 1 d . U . . . C73 C -0.41161(16) 0.27756(18) -0.08100(16) 0.0330(7) Uani 1 1 d . U . . . H73 H -0.4449 0.2439 -0.0745 0.040 Uiso 1 1 calc R U . . . C74 C -0.32592(17) 0.36291(17) -0.10032(15) 0.0306(7) Uani 1 1 d . U . . . H74 H -0.2925 0.3964 -0.1068 0.037 Uiso 1 1 calc R U . . . C75 C -0.41819(17) 0.24595(17) -0.14959(16) 0.0324(7) Uani 1 1 d . U . . . C76 C -0.37252(17) 0.29201(18) -0.16040(16) 0.0327(7) Uani 1 1 d . U . . . C77 C -0.3714(2) 0.2722(2) -0.22044(18) 0.0432(9) Uani 1 1 d . U . . . H77 H -0.3390 0.3039 -0.2262 0.052 Uiso 1 1 calc R U . . . C78 C -0.4183(2) 0.2063(2) -0.27031(19) 0.0519(10) Uani 1 1 d . U . . . H78 H -0.4196 0.1919 -0.3118 0.062 Uiso 1 1 calc R U . . . C79 C -0.4639(2) 0.1602(2) -0.2603(2) 0.0534(11) Uani 1 1 d . U . . . H79 H -0.4961 0.1143 -0.2953 0.064 Uiso 1 1 calc R U . . . C80 C -0.46357(19) 0.1800(2) -0.19920(18) 0.0437(9) Uani 1 1 d . U . . . H80 H -0.4946 0.1476 -0.1929 0.052 Uiso 1 1 calc R U . . . C81 C -0.30586(17) 0.28151(17) 0.01271(16) 0.0316(7) Uani 1 1 d . U . . . C82 C -0.33349(16) 0.30149(16) -0.03491(15) 0.0285(6) Uani 1 1 d . U . . . C83 C -0.28781(16) 0.34568(16) -0.04697(15) 0.0279(6) Uani 1 1 d . U . . . C84 C -0.21555(16) 0.37088(17) -0.01180(15) 0.0292(6) Uani 1 1 d . U . . . C85 C -0.18731(18) 0.35324(18) 0.03731(17) 0.0359(7) Uani 1 1 d . U . . . H85 H -0.1371 0.3721 0.0632 0.043 Uiso 1 1 calc R U . . . C86 C -0.23261(18) 0.30798(19) 0.04845(17) 0.0381(8) Uani 1 1 d . U . . . H86 H -0.2128 0.2951 0.0812 0.046 Uiso 1 1 calc R U . . . C87 C -0.35045(19) 0.23256(17) 0.02777(16) 0.0351(7) Uani 1 1 d . U . . . C88 C -0.16581(17) 0.41307(16) -0.02784(16) 0.0288(6) Uani 1 1 d . U . . . C89 C 0.40035(18) 1.56325(16) 0.76709(15) 0.0323(7) Uani 1 1 d . U . . . C90 C 0.4259(2) 1.51347(17) 0.77208(16) 0.0369(8) Uani 1 1 d . U . . . H90 H 0.4257 1.4800 0.7356 0.044 Uiso 1 1 calc R U . . . C91 C 0.4520(2) 1.51348(19) 0.83234(17) 0.0405(8) Uani 1 1 d . U . . . H91 H 0.4679 1.4783 0.8361 0.049 Uiso 1 1 calc R U . . . C92 C 0.4550(2) 1.5634(2) 0.88641(17) 0.0413(8) Uani 1 1 d . U . . . H92 H 0.4743 1.5631 0.9271 0.050 Uiso 1 1 calc R U . . . C93 C 0.42992(19) 1.61440(18) 0.88182(17) 0.0360(7) Uani 1 1 d . U . . . H93 H 0.4315 1.6488 0.9188 0.043 Uiso 1 1 calc R U . . . C94 C -0.59744(18) 0.61365(16) -0.17815(16) 0.0311(7) Uani 1 1 d . U . . . C95 C 0.36736(19) 1.57052(16) 0.70579(15) 0.0334(7) Uani 1 1 d . U . . . H95 H 0.3647 1.5338 0.6666 0.040 Uiso 1 1 calc R U . . . C96 C -0.62933(18) 0.66390(18) -0.19317(17) 0.0329(7) Uani 1 1 d . U . . . H96 H -0.6279 0.6999 -0.1544 0.039 Uiso 1 1 calc R U . . . C97 C 0.2947(2) 1.56712(19) 0.6983(2) 0.0453(9) Uani 1 1 d . U . . . C98 C 0.2309(2) 1.5189(2) 0.6445(2) 0.0645(14) Uani 1 1 d . U . . . H98 H 0.2292 1.4857 0.6067 0.077 Uiso 1 1 calc R U . . . C99 C 0.1686(3) 1.5205(4) 0.6473(4) 0.096(2) Uani 1 1 d . U . . . H99 H 0.1237 1.4875 0.6107 0.116 Uiso 1 1 calc R U . . . C100 C 0.1703(3) 1.5686(4) 0.7020(4) 0.093(2) Uani 1 1 d . U . . . H100 H 0.1270 1.5677 0.7029 0.112 Uiso 1 1 calc R U . . . C101 C 0.2350(2) 1.6178(3) 0.7550(3) 0.0680(15) Uani 1 1 d . U . . . H101 H 0.2371 1.6520 0.7924 0.082 Uiso 1 1 calc R U . . . C102 C -0.7032(2) 0.6162(2) -0.2476(2) 0.0440(9) Uani 1 1 d . U . . . C103 C 0.41122(17) 1.64508(15) 0.72232(14) 0.0283(6) Uani 1 1 d . U . . . C104 C -0.58681(17) 0.69642(15) -0.22269(15) 0.0285(6) Uani 1 1 d . U . . . C105 C -0.54671(18) 0.76647(15) -0.20011(14) 0.0282(6) Uani 1 1 d . U . . . C106 C -0.50563(18) 0.78541(16) -0.22939(15) 0.0316(7) Uani 1 1 d . U . . . H106 H -0.4765 0.8339 -0.2123 0.038 Uiso 1 1 calc R U . . . C107 C -0.50599(18) 0.73583(16) -0.28245(15) 0.0320(7) Uani 1 1 d . U . . . H107 H -0.4773 0.7499 -0.3012 0.038 Uiso 1 1 calc R U . . . C108 C 0.45052(17) 1.66469(15) 0.69224(14) 0.0287(6) Uani 1 1 d . U . . . C109 C 0.44950(19) 1.61290(16) 0.63259(15) 0.0319(7) Uani 1 1 d . U . . . C110 C -0.54614(18) 0.82445(16) -0.14486(15) 0.0296(7) Uani 1 1 d . U . . . C111 C 0.2839(2) 0.35748(19) 0.14756(17) 0.0421(9) Uani 1 1 d . U . . . C112 C 0.3094(2) 0.3586(2) 0.10291(19) 0.0505(10) Uani 1 1 d . U . . . H112 H 0.2854 0.3676 0.0685 0.061 Uiso 1 1 calc R U . . . C113 C 0.3698(3) 0.3466(2) 0.1093(2) 0.0619(13) Uani 1 1 d . U . . . H113 H 0.3876 0.3471 0.0792 0.074 Uiso 1 1 calc R U . . . C114 C 0.4040(2) 0.3340(3) 0.1595(2) 0.0669(14) Uani 1 1 d . U . . . H114 H 0.4457 0.3261 0.1640 0.080 Uiso 1 1 calc R U . . . C115 C 0.3785(2) 0.3326(2) 0.2048(2) 0.0525(11) Uani 1 1 d . U . . . H115 H 0.4027 0.3235 0.2391 0.063 Uiso 1 1 calc R U . . . C116 C 0.3182(2) 0.34454(19) 0.19871(17) 0.0407(8) Uani 1 1 d . U . . . C117 C 0.2185(2) 0.36989(19) 0.14888(16) 0.0395(8) Uani 1 1 d . U . . . H117 H 0.1929 0.3791 0.1125 0.047 Uiso 1 1 calc R U . . . C118 C 0.2819(2) 0.34479(19) 0.24227(18) 0.0410(8) Uani 1 1 d . U . . . H118 H 0.3068 0.3347 0.2782 0.049 Uiso 1 1 calc R U . . . C119 C 0.1723(2) 0.3065(2) 0.1476(2) 0.0469(9) Uani 1 1 d . U . . . C120 C 0.2058(2) 0.2923(2) 0.1982(2) 0.0482(10) Uani 1 1 d . U . . . C121 C 0.1694(3) 0.2353(2) 0.2030(3) 0.0630(12) Uani 1 1 d . U . . . H121 H 0.1922 0.2258 0.2375 0.076 Uiso 1 1 calc R U . . . C122 C 0.1005(3) 0.1931(3) 0.1575(3) 0.0879(19) Uani 1 1 d . U . . . H122 H 0.0748 0.1538 0.1604 0.106 Uiso 1 1 calc R U . . . C123 C 0.0672(3) 0.2063(3) 0.1074(3) 0.0836(18) Uani 1 1 d . U . . . H123 H 0.0191 0.1754 0.0756 0.100 Uiso 1 1 calc R U . . . C124 C 0.1021(2) 0.2633(2) 0.1023(2) 0.0628(13) Uani 1 1 d . U . . . H124 H 0.0783 0.2728 0.0681 0.075 Uiso 1 1 calc R U . . . C125 C 0.24575(18) 0.43132(18) 0.21649(16) 0.0330(7) Uani 1 1 d . U . . . C126 C 0.27942(18) 0.41660(18) 0.26762(16) 0.0334(7) Uani 1 1 d . U . . . C127 C 0.30400(18) 0.46491(19) 0.33190(16) 0.0333(7) Uani 1 1 d . U . . . C128 C 0.2943(2) 0.5279(2) 0.34506(16) 0.0377(8) Uani 1 1 d . U . . . H128 H 0.3096 0.5608 0.3888 0.045 Uiso 1 1 calc R U . . . C129 C 0.2628(2) 0.5419(2) 0.29498(16) 0.0376(8) Uani 1 1 d . U . . . H129 H 0.2576 0.5851 0.3047 0.045 Uiso 1 1 calc R U . . . C130 C 0.23822(18) 0.49363(18) 0.22962(16) 0.0340(7) Uani 1 1 d . U . . . C131 C 0.20531(19) 0.51359(19) 0.17820(16) 0.0366(8) Uani 1 1 d . U . . . C132 C 0.34175(19) 0.45495(19) 0.38892(16) 0.0355(7) Uani 1 1 d . U . . . C136 C -0.3803(3) 1.0037(3) -0.1126(3) 0.0685(14) Uani 1 1 d . U . . . H136 H -0.3795 0.9584 -0.1255 0.082 Uiso 1 1 calc R U . . . C138 C -0.3257(7) 1.0211(5) -0.1817(6) 0.190(6) Uani 1 1 d . U . . . H13A H -0.3114 1.0580 -0.1940 0.286 Uiso 1 1 calc R U . . . H13B H -0.3620 0.9773 -0.2209 0.286 Uiso 1 1 calc R U . . . H13C H -0.2840 1.0131 -0.1603 0.286 Uiso 1 1 calc R U . . . C137 C -0.3557(4) 1.1092(3) -0.1223(3) 0.094(2) Uani 1 1 d . U . . . H13D H -0.3366 1.1291 -0.1460 0.142 Uiso 1 1 calc R U . . . H13E H -0.3264 1.1405 -0.0753 0.142 Uiso 1 1 calc R U . . . H13F H -0.4049 1.1046 -0.1352 0.142 Uiso 1 1 calc R U . . . C133 C 0.0525(2) 0.6771(2) 0.0239(2) 0.0521(10) Uani 1 1 d . U . . . H133 H 0.0124 0.6616 -0.0165 0.062 Uiso 1 1 calc R U . . . C134 C 0.1683(3) 0.7641(2) 0.1072(3) 0.0812(17) Uani 1 1 d . U . . . H13G H 0.2028 0.8089 0.1164 0.122 Uiso 1 1 calc R U . . . H13H H 0.1896 0.7299 0.1042 0.122 Uiso 1 1 calc R U . . . H13I H 0.1550 0.7719 0.1424 0.122 Uiso 1 1 calc R U . . . C135 C 0.1058(4) 0.7772(4) 0.0099(4) 0.117(3) Uani 1 1 d . U . . . H13J H 0.1502 0.8200 0.0340 0.176 Uiso 1 1 calc R U . . . H13K H 0.0652 0.7902 0.0032 0.176 Uiso 1 1 calc R U . . . H13L H 0.1011 0.7475 -0.0325 0.176 Uiso 1 1 calc R U . . . N1 N 0.1069(2) 0.7378(2) 0.0475(2) 0.0720(12) Uani 1 1 d . U . . . N2 N -0.3547(3) 1.0435(3) -0.1369(2) 0.0733(12) Uani 1 1 d . U . . . O1 O 0.10730(13) 0.64941(13) 0.17931(11) 0.0396(6) Uani 1 1 d . U . . . O2 O -0.01033(13) 0.60654(13) 0.12606(11) 0.0387(6) Uani 1 1 d . U . . . O3 O -0.00953(14) 0.91411(13) 0.31841(11) 0.0405(6) Uani 1 1 d . U . . . O4 O 0.06893(13) 0.91955(13) 0.40766(11) 0.0404(6) Uani 1 1 d . U . . . O5 O 0.03610(11) 0.50049(11) 0.05804(10) 0.0250(4) Uani 1 1 d D U . . . O6 O -0.11272(12) 0.46513(12) 0.01863(11) 0.0350(5) Uani 1 1 d . U . . . O7 O -0.10587(13) 0.59178(13) 0.00140(12) 0.0398(6) Uani 1 1 d . U . . . H7A H -0.1314 0.5939 0.0235 0.060 Uiso 1 1 d R U . . . H7B H -0.1371 0.5652 -0.0415 0.060 Uiso 1 1 d R U . . . O8 O -0.04111(11) 0.97030(11) 0.43418(10) 0.0269(4) Uani 1 1 d D U . . . H8A H -0.0779 0.9207 0.4116 0.032 Uiso 1 1 calc DR U . . . O9 O 0.05454(14) 1.07919(13) 0.41073(12) 0.0434(6) Uani 1 1 d . U . . . O10 O 0.11380(12) 1.07003(12) 0.49911(11) 0.0338(5) Uani 1 1 d . U . . . O11 O 0.15079(12) 0.97483(12) 0.54739(11) 0.0344(5) Uani 1 1 d . U . . . H11A H 0.1845 0.9917 0.5379 0.052 Uiso 1 1 d R U . . . H11B H 0.1461 0.9321 0.5420 0.052 Uiso 1 1 d R U . . . O12 O -0.09485(14) 0.99919(15) 0.29777(13) 0.0455(6) Uani 1 1 d . U . . . O13 O -0.17998(15) 0.96626(15) 0.32565(12) 0.0492(7) Uani 1 1 d . U . . . O14 O -0.37036(12) 0.97632(12) 0.03124(10) 0.0298(5) Uani 1 1 d . U . . . O15 O -0.33718(13) 1.08728(12) 0.10040(11) 0.0350(5) Uani 1 1 d . U . . . O16 O 0.36583(19) 1.41397(15) 0.60251(16) 0.0602(8) Uani 1 1 d . U . . . O17 O 0.29991(19) 1.39622(16) 0.50415(16) 0.0664(9) Uani 1 1 d . U . . . O18 O -0.52100(11) 0.94277(11) 0.00656(10) 0.0238(4) Uani 1 1 d D U . . . O19 O -0.49200(13) 0.88090(12) -0.11249(12) 0.0395(6) Uani 1 1 d . U . . . O20 O -0.32186(13) 0.19538(12) 0.04768(13) 0.0377(5) Uani 1 1 d . U . . . O21 O -0.40999(14) 0.22911(15) 0.02120(14) 0.0473(7) Uani 1 1 d . U . . . O22 O -0.39940(12) 1.18752(12) 0.13656(11) 0.0331(5) Uani 1 1 d . U . . . O23 O 0.38994(13) 1.56400(12) 0.59040(10) 0.0348(5) Uani 1 1 d . U . . . O24 O 0.49344(14) 0.37688(13) 0.37087(11) 0.0402(6) Uani 1 1 d . U . . . O26 O 0.46500(15) 1.47701(14) 0.53017(11) 0.0427(6) Uani 1 1 d D U . . . O25 O 0.33394(16) 0.48348(16) 0.43916(12) 0.0484(7) Uani 1 1 d . U . . . O27 O 0.38021(14) 0.42159(14) 0.38458(12) 0.0427(6) Uani 1 1 d . U . . . O28 O 0.3896(4) 0.3120(4) 0.4148(4) 0.185(3) Uani 1 1 d . U . A 1 H28A H 0.3798 0.2956 0.4443 0.278 Uiso 1 1 d R U . A 1 H28B H 0.3595 0.2732 0.3702 0.278 Uiso 1 1 d R U . A 1 O30 O 0.20612(16) 0.48846(15) 0.12497(12) 0.0483(7) Uani 1 1 d . U . . . O31 O 0.17764(13) 0.55666(14) 0.19404(12) 0.0401(6) Uani 1 1 d . U . . . O32 O 0.18235(12) 0.60864(12) 0.08769(11) 0.0336(5) Uani 1 1 d . U . . . O34 O -0.40385(15) 1.02138(14) -0.07592(13) 0.0452(6) Uani 1 1 d . U . . . O33 O 0.05059(14) 0.64042(12) 0.05029(12) 0.0413(6) Uani 1 1 d . U . . . Zn1 Zn 0.12539(2) 0.57507(2) 0.12556(2) 0.02614(8) Uani 1 1 d . U . . . Zn2 Zn -0.03257(2) 0.54953(2) 0.03084(2) 0.02627(8) Uani 1 1 d . U . . . Zn3 Zn 0.05649(2) 0.97118(2) 0.48800(2) 0.02725(9) Uani 1 1 d . U . . . Zn4 Zn -0.02874(2) 0.99189(2) 0.36675(2) 0.03079(9) Uani 1 1 d . U . . . Zn5 Zn -0.45572(2) 0.97198(2) -0.03512(2) 0.02319(8) Uani 1 1 d . U . . . Zn6 Zn -0.38938(2) 1.13403(2) 0.05992(2) 0.02416(8) Uani 1 1 d . U . . . Zn7 Zn 0.37324(2) 1.47659(2) 0.51976(2) 0.02990(9) Uani 1 1 d . U . . . Zn8 Zn 0.46891(3) 0.42234(3) 0.44470(2) 0.05019(14) Uani 1 1 d . U . . . C139 C 0.0260(2) 0.82560(19) 0.46299(19) 0.0467(10) Uani 1 1 d . U . . . H139 H 0.0565 0.8330 0.4440 0.056 Uiso 1 1 calc R U . . . C140 C -0.0417(3) 0.7495(3) 0.4916(4) 0.091(2) Uani 1 1 d . U . . . H14A H -0.0502 0.7028 0.4893 0.136 Uiso 1 1 calc R U . . . H14B H -0.0870 0.7498 0.4664 0.136 Uiso 1 1 calc R U . . . H14C H -0.0203 0.7852 0.5373 0.136 Uiso 1 1 calc R U . . . C141 C 0.0262(3) 0.7100(2) 0.4328(3) 0.084(2) Uani 1 1 d . U . . . H14D H 0.0078 0.6688 0.4385 0.126 Uiso 1 1 calc R U . . . H14E H 0.0783 0.7282 0.4520 0.126 Uiso 1 1 calc R U . . . H14F H 0.0059 0.6963 0.3861 0.126 Uiso 1 1 calc R U . . . N3 N 0.0062(2) 0.76507(17) 0.46524(19) 0.0608(11) Uani 1 1 d . U . . . O35 O 0.00708(13) 0.87272(12) 0.48409(13) 0.0417(6) Uani 1 1 d . U . . . O36 O -0.3215(5) 0.8688(4) -0.1829(5) 0.182(3) Uani 1 1 d D U . . . C142 C -0.2752(6) 0.8595(5) -0.1451(6) 0.141(4) Uani 1 1 d D U . . . H142 H -0.2376 0.8554 -0.1550 0.169 Uiso 1 1 calc R U . . . N4 N -0.2726(3) 0.8547(3) -0.0918(4) 0.1064(19) Uani 1 1 d D U . . . C143 C -0.3273(4) 0.8612(4) -0.0731(4) 0.115(3) Uani 1 1 d D U . . . H14P H -0.3168 0.8576 -0.0327 0.172 Uiso 1 1 calc R U . . . H14Q H -0.3737 0.8234 -0.1078 0.172 Uiso 1 1 calc R U . . . H14R H -0.3286 0.9071 -0.0660 0.172 Uiso 1 1 calc R U . . . C144 C -0.2166(5) 0.8429(5) -0.0522(5) 0.164(5) Uani 1 1 d D U . . . H14S H -0.2233 0.8421 -0.0151 0.246 Uiso 1 1 calc R U . . . H14T H -0.1705 0.8809 -0.0361 0.246 Uiso 1 1 calc R U . . . H14U H -0.2176 0.7975 -0.0782 0.246 Uiso 1 1 calc R U . . . O37 O 0.26756(15) 1.02665(17) 0.53541(15) 0.0553(7) Uani 1 1 d D U . . . C145 C 0.2826(3) 1.0810(2) 0.5308(2) 0.0604(12) Uani 1 1 d D U . . . H145 H 0.2461 1.0975 0.5212 0.072 Uiso 1 1 calc R U . . . N5 N 0.3438(2) 1.1189(2) 0.5379(2) 0.0737(12) Uani 1 1 d D U . . . C146 C 0.4025(3) 1.0995(4) 0.5564(4) 0.110(3) Uani 1 1 d D U . . . H14J H 0.4442 1.1334 0.5600 0.165 Uiso 1 1 calc R U . . . H14K H 0.3897 1.0521 0.5232 0.165 Uiso 1 1 calc R U . . . H14L H 0.4136 1.0999 0.5985 0.165 Uiso 1 1 calc R U . . . C147 C 0.3576(5) 1.1837(4) 0.5349(5) 0.145(4) Uani 1 1 d D U . . . H14M H 0.4066 1.2037 0.5418 0.217 Uiso 1 1 calc R U . . . H14N H 0.3518 1.2170 0.5689 0.217 Uiso 1 1 calc R U . . . H14O H 0.3241 1.1751 0.4920 0.217 Uiso 1 1 calc R U . . . O38 O 0.47885(19) 0.5784(2) 0.39267(17) 0.0699(9) Uani 1 1 d D U . . . C148 C 0.4588(3) 0.5481(3) 0.3313(3) 0.0635(13) Uani 1 1 d D U . . . H148 H 0.4579 0.5025 0.3117 0.076 Uiso 1 1 calc R U . . . N6 N 0.4396(2) 0.5774(2) 0.29534(17) 0.0578(10) Uani 1 1 d D U . . . C149 C 0.4396(3) 0.6474(3) 0.3232(3) 0.0832(17) Uani 1 1 d D U . . . H14G H 0.4238 0.6611 0.2888 0.125 Uiso 1 1 calc R U . . . H14H H 0.4879 0.6819 0.3571 0.125 Uiso 1 1 calc R U . . . H14I H 0.4071 0.6461 0.3425 0.125 Uiso 1 1 calc R U . . . C150 C 0.4127(3) 0.5465(4) 0.2263(2) 0.0875(19) Uani 1 1 d D U . . . H15G H 0.4023 0.5801 0.2113 0.131 Uiso 1 1 calc R U . . . H15H H 0.3689 0.5036 0.2052 0.131 Uiso 1 1 calc R U . . . H15I H 0.4484 0.5344 0.2150 0.131 Uiso 1 1 calc R U . . . O41 O 0.3923(6) 0.6887(7) 0.5259(6) 0.081(3) Uani 0.5 1 d D U P B 1 C157 C 0.3469(8) 0.6594(9) 0.5349(7) 0.079(4) Uani 0.5 1 d D U P B 1 H157 H 0.3234 0.6095 0.5101 0.094 Uiso 0.5 1 calc R U P B 1 N9 N 0.3262(9) 0.6909(9) 0.5771(6) 0.092(4) Uani 0.5 1 d D U P B 1 C158 C 0.3567(10) 0.7641(10) 0.6189(7) 0.174(12) Uani 0.5 1 d D U P B 1 H15A H 0.3883 0.7743 0.6631 0.260 Uiso 0.5 1 calc R U P B 1 H15B H 0.3189 0.7799 0.6195 0.260 Uiso 0.5 1 calc R U P B 1 H15C H 0.3843 0.7891 0.6031 0.260 Uiso 0.5 1 calc R U P B 1 C159 C 0.2730(12) 0.6510(15) 0.5868(13) 0.157(8) Uani 0.5 1 d D U P B 1 H15D H 0.2355 0.6684 0.5817 0.235 Uiso 0.5 1 calc R U P B 1 H15E H 0.2945 0.6558 0.6308 0.235 Uiso 0.5 1 calc R U P B 1 H15F H 0.2523 0.6012 0.5546 0.235 Uiso 0.5 1 calc R U P B 1 O43 O 0.1617(7) 0.9258(6) 0.1700(5) 0.137(4) Uani 0.5 1 d D U P . . C163 C 0.1525(7) 0.9383(7) 0.2171(6) 0.096(4) Uani 0.5 1 d D U P . . H163 H 0.1439 0.9032 0.2308 0.115 Uiso 0.5 1 calc R U P . . N11 N 0.1540(6) 1.0010(5) 0.2506(5) 0.085(3) Uani 0.5 1 d D U P . . C164 C 0.1741(15) 1.0613(11) 0.2393(13) 0.214(11) Uani 0.5 1 d D U P . . H16G H 0.2240 1.0766 0.2480 0.320 Uiso 0.5 1 calc R U P . . H16H H 0.1684 1.1001 0.2684 0.320 Uiso 0.5 1 calc R U P . . H16I H 0.1436 1.0482 0.1938 0.320 Uiso 0.5 1 calc R U P . . C165 C 0.1409(7) 1.0151(6) 0.3051(6) 0.086(4) Uani 0.5 1 d D U P . . H16J H 0.1206 0.9708 0.3059 0.129 Uiso 0.5 1 calc R U P . . H16K H 0.1072 1.0373 0.3019 0.129 Uiso 0.5 1 calc R U P . . H16L H 0.1858 1.0470 0.3453 0.129 Uiso 0.5 1 calc R U P . . O44 O -0.1965(9) 1.0634(8) -0.0017(8) 0.097(5) Uani 0.25 1 d D U P C 1 C166 C -0.2113(6) 1.1006(10) 0.0365(8) 0.056(5) Uani 0.25 1 d D U P C 1 H166 H -0.2518 1.1104 0.0210 0.067 Uiso 0.25 1 calc R U P C 1 N12 N -0.1694(16) 1.1278(18) 0.1011(9) 0.182(10) Uani 0.25 1 d D U P C 1 C167 C -0.1104(11) 1.1069(14) 0.1200(12) 0.091(6) Uani 0.25 1 d D U P C 1 H16A H -0.1254 1.0578 0.0889 0.137 Uiso 0.25 1 calc R U P C 1 H16B H -0.0969 1.1114 0.1639 0.137 Uiso 0.25 1 calc R U P C 1 H16C H -0.0695 1.1375 0.1200 0.137 Uiso 0.25 1 calc R U P C 1 C168 C -0.1709(9) 1.1827(10) 0.1515(10) 0.072(4) Uani 0.25 1 d D U P C 1 H16D H -0.1520 1.2274 0.1510 0.108 Uiso 0.25 1 calc R U P C 1 H16E H -0.1415 1.1870 0.1939 0.108 Uiso 0.25 1 calc R U P C 1 H16F H -0.2201 1.1713 0.1443 0.108 Uiso 0.25 1 calc R U P C 1 O45 O -0.0814(14) 1.0318(10) 0.0480(15) 0.197(11) Uani 0.25 1 d D U P D 2 C169 C -0.1070(11) 1.0610(14) 0.0813(12) 0.091(6) Uani 0.25 1 d D U P D 2 H169 H -0.0868 1.0714 0.1259 0.109 Uiso 0.25 1 calc R U P D 2 N13 N -0.1602(11) 1.0789(11) 0.0595(11) 0.182(10) Uani 0.25 1 d D U P D 2 C170 C -0.2166(13) 1.0451(11) -0.0045(11) 0.097(5) Uani 0.25 1 d D U P D 2 H17J H -0.1985 1.0294 -0.0357 0.145 Uiso 0.25 1 calc R U P D 2 H17K H -0.2367 1.0781 -0.0118 0.145 Uiso 0.25 1 calc R U P D 2 H17L H -0.2536 1.0041 -0.0106 0.145 Uiso 0.25 1 calc R U P D 2 C171 C -0.1677(13) 1.1361(14) 0.0994(11) 0.072(4) Uani 0.25 1 d D U P D 2 H17M H -0.1558 1.1375 0.1420 0.108 Uiso 0.25 1 calc R U P D 2 H17N H -0.2170 1.1307 0.0790 0.108 Uiso 0.25 1 calc R U P D 2 H17O H -0.1354 1.1801 0.1053 0.108 Uiso 0.25 1 calc R U P D 2 O46 O 0.0496(15) 1.0974(12) 0.2386(12) 0.230(10) Uani 0.392(8) 1 d D U P E 1 C172 C 0.0052(11) 1.1004(10) 0.2582(10) 0.128(6) Uani 0.392(8) 1 d D U P E 1 H172 H -0.0306 1.0583 0.2490 0.153 Uiso 0.392(8) 1 calc R U P E 1 N14 N 0.0075(8) 1.1623(9) 0.2921(7) 0.094(4) Uani 0.392(8) 1 d D U P E 1 C173 C 0.0531(13) 1.2311(11) 0.3065(13) 0.183(10) Uani 0.392(8) 1 d D U P E 1 H17D H 0.0291 1.2434 0.2731 0.275 Uiso 0.392(8) 1 calc R U P E 1 H17E H 0.0978 1.2306 0.3068 0.275 Uiso 0.392(8) 1 calc R U P E 1 H17F H 0.0633 1.2660 0.3494 0.275 Uiso 0.392(8) 1 calc R U P E 1 C174 C -0.0521(9) 1.1644(12) 0.3007(11) 0.096(6) Uani 0.392(8) 1 d D U P E 1 H17G H -0.0948 1.1385 0.2581 0.144 Uiso 0.392(8) 1 calc R U P E 1 H17H H -0.0455 1.2135 0.3217 0.144 Uiso 0.392(8) 1 calc R U P E 1 H17I H -0.0577 1.1425 0.3282 0.144 Uiso 0.392(8) 1 calc R U P E 1 O47 O 0.1029(13) 1.1948(15) 0.2999(10) 0.152(14) Uani 0.195(7) 1 d D U P F 2 C175 C 0.0430(14) 1.1919(14) 0.2749(16) 0.183(10) Uani 0.195(7) 1 d D U P F 2 N15 N -0.0174(14) 1.1729(19) 0.2778(13) 0.094(4) Uani 0.195(7) 1 d D U P F 2 C176 C -0.0789(16) 1.182(2) 0.2370(17) 0.128(6) Uani 0.195(7) 1 d D U P F 2 H17P H -0.0610 1.2238 0.2315 0.192 Uiso 0.195(7) 1 calc R U P F 2 H17Q H -0.1087 1.1887 0.2585 0.192 Uiso 0.195(7) 1 calc R U P F 2 H17R H -0.1072 1.1403 0.1941 0.192 Uiso 0.195(7) 1 calc R U P F 2 C177 C -0.025(2) 1.172(3) 0.3313(17) 0.096(6) Uani 0.195(7) 1 d D U P F 2 H17S H 0.0097 1.1570 0.3541 0.144 Uiso 0.195(7) 1 calc R U P F 2 H17T H -0.0734 1.1383 0.3164 0.144 Uiso 0.195(7) 1 calc R U P F 2 H17U H -0.0168 1.2190 0.3612 0.144 Uiso 0.195(7) 1 calc R U P F 2 O48 O -0.4585(4) 0.9037(4) 0.0954(4) 0.0380(15) Uani 0.569(8) 1 d D U P G 1 C178 C -0.4417(3) 0.8621(4) 0.0613(4) 0.044(2) Uani 0.569(8) 1 d D U P G 1 H178 H -0.4572 0.8531 0.0172 0.052 Uiso 0.569(8) 1 calc R U P G 1 N16 N -0.4022(5) 0.8284(5) 0.0830(5) 0.061(3) Uani 0.569(8) 1 d D U P G 1 C179 C -0.3685(4) 0.8388(3) 0.1512(3) 0.101(2) Uani 0.569(8) 1 d D U P G 1 H17A H -0.3435 0.8079 0.1532 0.151 Uiso 0.569(8) 1 calc R U P G 1 H17B H -0.4054 0.8272 0.1645 0.151 Uiso 0.569(8) 1 calc R U P G 1 H17C H -0.3343 0.8881 0.1807 0.151 Uiso 0.569(8) 1 calc R U P G 1 C180 C -0.3834(6) 0.7846(4) 0.0400(6) 0.085(4) Uani 0.569(8) 1 d D U P G 1 H18T H -0.3553 0.7642 0.0623 0.127 Uiso 0.569(8) 1 calc R U P G 1 H18U H -0.3550 0.8129 0.0269 0.127 Uiso 0.569(8) 1 calc R U P G 1 H18V H -0.4268 0.7466 0.0012 0.127 Uiso 0.569(8) 1 calc R U P G 1 O49 O -0.4565(7) 0.9301(6) 0.1134(5) 0.054(3) Uani 0.431(8) 1 d D U P G 2 C181 C -0.4191(5) 0.9077(5) 0.1427(4) 0.050(3) Uani 0.431(8) 1 d D U P G 2 H181 H -0.4022 0.9266 0.1885 0.060 Uiso 0.431(8) 1 calc R U P G 2 N17 N -0.4010(5) 0.8575(5) 0.1128(5) 0.057(3) Uani 0.431(8) 1 d D U P G 2 C182 C -0.4217(8) 0.8248(7) 0.0449(6) 0.070(4) Uani 0.431(8) 1 d D U P G 2 H18N H -0.4478 0.8474 0.0241 0.105 Uiso 0.431(8) 1 calc R U P G 2 H18O H -0.4525 0.7746 0.0252 0.105 Uiso 0.431(8) 1 calc R U P G 2 H18P H -0.3792 0.8298 0.0387 0.105 Uiso 0.431(8) 1 calc R U P G 2 C183 C -0.3685(4) 0.8388(3) 0.1512(3) 0.101(2) Uani 0.431(8) 1 d D U P G 2 H18Q H -0.3564 0.8016 0.1282 0.151 Uiso 0.431(8) 1 calc R U P G 2 H18R H -0.3987 0.8207 0.1686 0.151 Uiso 0.431(8) 1 calc R U P G 2 H18S H -0.3246 0.8792 0.1872 0.151 Uiso 0.431(8) 1 calc R U P G 2 O50 O -0.3743(4) 0.6439(4) 0.0364(3) 0.097(3) Uani 0.669(11) 1 d D U P H 1 C184 C -0.3147(6) 0.6893(5) 0.0769(4) 0.186(5) Uani 0.669(11) 1 d D U P H 1 H184 H -0.2867 0.7139 0.0627 0.223 Uiso 0.669(11) 1 calc R U P H 1 N18 N -0.2861(4) 0.7068(4) 0.1412(4) 0.154(3) Uani 0.669(11) 1 d D U P H 1 C185 C -0.3221(7) 0.6659(7) 0.1659(5) 0.199(6) Uani 0.669(11) 1 d D U P H 1 H18H H -0.2926 0.6856 0.2130 0.299 Uiso 0.669(11) 1 calc R U P H 1 H18I H -0.3294 0.6166 0.1439 0.299 Uiso 0.669(11) 1 calc R U P H 1 H18J H -0.3684 0.6682 0.1573 0.299 Uiso 0.669(11) 1 calc R U P H 1 C186 C -0.2224(5) 0.7648(6) 0.1895(5) 0.178(5) Uani 0.669(11) 1 d D U P H 1 H18K H -0.2118 0.7657 0.2317 0.267 Uiso 0.669(11) 1 calc R U P H 1 H18L H -0.2269 0.8083 0.1914 0.267 Uiso 0.669(11) 1 calc R U P H 1 H18M H -0.1836 0.7611 0.1791 0.267 Uiso 0.669(11) 1 calc R U P H 1 O51 O -0.1868(6) 0.8075(5) 0.1789(6) 0.080(5) Uani 0.331(11) 1 d D U P H 2 C187 C -0.2224(5) 0.7648(6) 0.1895(5) 0.178(5) Uani 0.331(11) 1 d D U P H 2 H187 H -0.2055 0.7715 0.2329 0.214 Uiso 0.331(11) 1 calc R U P H 2 N19 N -0.2861(4) 0.7068(4) 0.1412(4) 0.154(3) Uani 0.331(11) 1 d D U P H 2 C188 C -0.3147(6) 0.6893(5) 0.0769(4) 0.186(5) Uani 0.331(11) 1 d D U P H 2 H18B H -0.3598 0.6471 0.0527 0.279 Uiso 0.331(11) 1 calc R U P H 2 H18C H -0.2814 0.6797 0.0605 0.279 Uiso 0.331(11) 1 calc R U P H 2 H18D H -0.3236 0.7285 0.0712 0.279 Uiso 0.331(11) 1 calc R U P H 2 C189 C -0.3221(7) 0.6659(7) 0.1659(5) 0.199(6) Uani 0.331(11) 1 d D U P H 2 H18E H -0.2930 0.6862 0.2131 0.299 Uiso 0.331(11) 1 calc R U P H 2 H18F H -0.3286 0.6168 0.1445 0.299 Uiso 0.331(11) 1 calc R U P H 2 H18G H -0.3688 0.6674 0.1565 0.299 Uiso 0.331(11) 1 calc R U P H 2 O29B O 0.5441(4) 0.3954(3) 0.5072(3) 0.0494(15) Uani 0.5 1 d . U P A 1 H29A H 0.5623 0.3728 0.4854 0.074 Uiso 0.5 1 d R U P A 1 H29B H 0.5214 0.3686 0.5192 0.074 Uiso 0.5 1 d R U P A 1 O29A O 0.4856(4) 0.3573(3) 0.4717(3) 0.0556(15) Uani 0.5 1 d . U P A 2 H29C H 0.4682 0.3556 0.4988 0.083 Uiso 0.5 1 d R U P A 2 H29D H 0.5319 0.3696 0.4920 0.083 Uiso 0.5 1 d R U P A 2 O52 O -0.1878(8) 0.6151(9) 0.0662(9) 0.083(5) Uani 0.5 1 d . U P I 1 C190 C -0.2342(7) 0.5767(6) 0.0692(6) 0.070(3) Uani 0.5 1 d . U P I 1 H1G H -0.2806 0.5742 0.0481 0.085 Uiso 0.5 1 calc R U P I 1 N20 N -0.2271(7) 0.5349(8) 0.1005(7) 0.079(4) Uani 0.5 1 d . U P I 1 C191 C -0.1607(6) 0.5361(6) 0.1303(5) 0.072(3) Uani 0.5 1 d . U P I 1 H1HA H -0.1284 0.5611 0.1180 0.108 Uiso 0.5 1 calc R U P I 1 H1HB H -0.1646 0.4876 0.1162 0.108 Uiso 0.5 1 calc R U P I 1 H1HC H -0.1418 0.5604 0.1777 0.108 Uiso 0.5 1 calc R U P I 1 C192 C -0.2883(7) 0.4885(9) 0.0963(7) 0.068(4) Uani 0.5 1 d . U P I 1 H1IA H -0.2994 0.4397 0.0674 0.102 Uiso 0.5 1 calc R U P I 1 H1IB H -0.3288 0.4998 0.0789 0.102 Uiso 0.5 1 calc R U P I 1 H1IC H -0.2789 0.4939 0.1399 0.102 Uiso 0.5 1 calc R U P I 1 O40 O 0.4347(7) 0.7102(7) 0.5551(6) 0.105(4) Uani 0.5 1 d G U P J 2 C154 C 0.3777(7) 0.6786(7) 0.5506(6) 0.091(6) Uani 0.5 1 d G U P J 2 H1M H 0.3544 0.6292 0.5222 0.109 Uiso 0.5 1 calc R U P J 2 N8 N 0.3442(8) 0.7075(11) 0.5827(7) 0.157(9) Uani 0.5 1 d G U P J 2 C155 C 0.3762(13) 0.7827(12) 0.6271(13) 0.252(18) Uani 0.5 1 d G U P J 2 H1NA H 0.4244 0.8039 0.6328 0.378 Uiso 0.5 1 calc R U P J 2 H1NB H 0.3787 0.7899 0.6694 0.378 Uiso 0.5 1 calc R U P J 2 H1NC H 0.3471 0.8048 0.6090 0.378 Uiso 0.5 1 calc R U P J 2 C156 C 0.2760(10) 0.6651(17) 0.5740(14) 0.245(17) Uani 0.5 1 d G U P J 2 H1OA H 0.2610 0.6155 0.5439 0.367 Uiso 0.5 1 calc R U P J 2 H1OB H 0.2403 0.6816 0.5561 0.367 Uiso 0.5 1 calc R U P J 2 H1OC H 0.2805 0.6694 0.6163 0.367 Uiso 0.5 1 calc R U P J 2 O42 O -0.1816(7) 0.6052(9) 0.0702(6) 0.083(7) Uani 0.5 1 d G U P K 2 C160 C -0.2032(5) 0.5551(7) 0.0791(5) 0.094(6) Uani 0.5 1 d G U P K 2 H1A H -0.1841 0.5209 0.0700 0.113 Uiso 0.5 1 calc R U P K 2 N10 N -0.2521(5) 0.5434(6) 0.1010(4) 0.109(6) Uani 0.5 1 d G U P K 2 C161 C -0.2839(6) 0.5931(9) 0.1161(6) 0.124(6) Uani 0.5 1 d G U P K 2 C162 C -0.2744(10) 0.4817(8) 0.1101(9) 0.233(18) Uani 0.5 1 d G U P K 2 H1CA H -0.3248 0.4515 0.0790 0.350 Uiso 0.5 1 calc R U P K 2 H1CB H -0.2679 0.4966 0.1547 0.350 Uiso 0.5 1 calc R U P K 2 H1CC H -0.2456 0.4554 0.1027 0.350 Uiso 0.5 1 calc R U P K 2 O39 O -0.1877(5) 0.8127(7) 0.0866(6) 0.227(9) Uani 0.5 1 d G U P L -1 C151 C -0.1468(4) 0.7886(5) 0.0748(4) 0.131(6) Uani 0.5 1 d G U P L -1 H1D H -0.1665 0.7396 0.0458 0.157 Uiso 0.5 1 calc R U P L -1 N7 N -0.0754(4) 0.8255(3) 0.0995(3) 0.093(3) Uani 0.5 1 d G U P L -1 C152 C -0.0411(5) 0.9007(4) 0.1442(6) 0.130(7) Uani 0.5 1 d G U P L -1 H1EA H -0.0265 0.9268 0.1225 0.195 Uiso 0.5 1 calc R U P L -1 H1EB H 0.0009 0.9108 0.1828 0.195 Uiso 0.5 1 calc R U P L -1 H1EC H -0.0747 0.9152 0.1576 0.195 Uiso 0.5 1 calc R U P L -1 C153 C -0.0311(6) 0.7917(5) 0.0825(5) 0.109(5) Uani 0.5 1 d G U P L -1 H1FA H -0.0598 0.7408 0.0548 0.163 Uiso 0.5 1 calc R U P L -1 H1FB H 0.0082 0.8002 0.1223 0.163 Uiso 0.5 1 calc R U P L -1 H1FC H -0.0117 0.8113 0.0588 0.163 Uiso 0.5 1 calc R U P L -1 H18A H -0.494(4) 0.941(4) 0.038(4) 0.130 Uiso 1 1 d D U . . . H26A H 0.475(4) 1.460(4) 0.557(4) 0.130 Uiso 1 1 d D U . . . H5 H 0.008(4) 0.455(4) 0.061(3) 0.130 Uiso 1 1 d D U . . . 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 C1 0.097(4) 0.079(4) 0.044(2) 0.006(2) 0.004(3) 0.067(3) C2 0.148(6) 0.137(6) 0.051(3) 0.042(3) 0.027(4) 0.117(5) C3 0.136(5) 0.128(5) 0.038(2) 0.027(3) 0.019(3) 0.104(5) C4 0.080(3) 0.083(3) 0.029(2) 0.007(2) 0.005(2) 0.057(3) C5 0.049(2) 0.055(2) 0.0263(17) -0.0001(16) -0.0012(16) 0.034(2) C6 0.050(2) 0.060(3) 0.0304(18) -0.0012(18) -0.0031(17) 0.037(2) C7 0.041(2) 0.049(2) 0.0301(18) -0.0035(16) 0.0014(16) 0.0291(18) C8 0.0356(19) 0.041(2) 0.0279(17) -0.0085(15) 0.0000(15) 0.0176(16) C9 0.0318(19) 0.060(3) 0.046(2) -0.002(2) 0.0039(18) 0.0198(19) C10 0.054(3) 0.071(3) 0.061(3) 0.007(3) 0.021(2) 0.030(3) C11 0.069(4) 0.087(4) 0.093(4) 0.022(4) 0.044(3) 0.031(3) C12 0.060(3) 0.075(4) 0.114(5) 0.025(4) 0.030(4) 0.015(3) C13 0.048(3) 0.064(3) 0.081(4) 0.006(3) 0.027(3) 0.015(2) C14 0.0317(19) 0.052(2) 0.041(2) -0.0057(18) 0.0018(17) 0.0163(18) C15 0.0333(17) 0.0380(18) 0.0199(14) 0.0020(13) 0.0021(13) 0.0181(15) C16 0.0369(18) 0.0336(17) 0.0222(15) 0.0025(13) 0.0058(14) 0.0185(15) C17 0.0371(17) 0.0297(16) 0.0228(14) 0.0061(13) 0.0082(14) 0.0169(14) C18 0.0310(16) 0.0372(18) 0.0285(16) 0.0081(14) 0.0082(14) 0.0177(14) C19 0.0359(18) 0.0334(17) 0.0248(15) 0.0049(13) 0.0084(14) 0.0140(14) C20 0.0333(16) 0.0256(15) 0.0218(14) 0.0026(12) 0.0055(13) 0.0133(13) C21 0.0344(17) 0.0279(16) 0.0225(14) 0.0041(12) 0.0091(13) 0.0129(13) C22 0.0338(16) 0.0312(16) 0.0233(14) 0.0080(13) 0.0101(13) 0.0163(14) C23 0.0372(18) 0.0346(18) 0.0367(18) 0.0144(15) 0.0114(16) 0.0119(15) C24 0.046(2) 0.0373(19) 0.044(2) 0.0196(17) 0.0152(18) 0.0136(17) C25 0.041(2) 0.053(2) 0.061(3) 0.033(2) 0.012(2) 0.0214(19) C26 0.042(2) 0.059(3) 0.069(3) 0.035(2) 0.012(2) 0.021(2) C27 0.038(2) 0.042(2) 0.061(3) 0.021(2) 0.014(2) 0.0072(17) C28 0.0380(19) 0.0305(17) 0.045(2) 0.0161(16) 0.0113(17) 0.0103(15) C29 0.0333(17) 0.0284(16) 0.0412(19) 0.0162(15) 0.0115(16) 0.0053(14) C30 0.0338(18) 0.0286(17) 0.043(2) 0.0129(15) 0.0100(16) 0.0059(14) C31 0.0362(18) 0.0325(18) 0.0339(17) 0.0136(15) 0.0060(15) 0.0100(15) C32 0.0340(18) 0.0355(18) 0.0357(18) 0.0128(15) 0.0043(15) 0.0086(15) C33 0.044(2) 0.0307(18) 0.043(2) 0.0120(16) 0.0063(18) 0.0098(16) C34 0.064(3) 0.048(2) 0.042(2) 0.0104(19) 0.013(2) 0.031(2) C35 0.043(2) 0.058(3) 0.044(2) 0.017(2) 0.0150(19) 0.020(2) C36 0.0362(19) 0.040(2) 0.0389(19) 0.0158(16) 0.0077(16) 0.0098(16) C37 0.0378(18) 0.0294(17) 0.0391(19) 0.0143(15) 0.0106(16) 0.0102(14) C38 0.0418(19) 0.0289(17) 0.0403(19) 0.0155(15) 0.0137(17) 0.0108(15) C39 0.060(2) 0.0302(18) 0.050(2) 0.0197(17) 0.025(2) 0.0155(18) C40 0.083(3) 0.040(2) 0.046(2) 0.0245(19) 0.029(2) 0.015(2) C41 0.067(3) 0.0318(19) 0.038(2) 0.0123(16) 0.014(2) 0.0064(19) C42 0.0411(19) 0.0253(16) 0.0351(18) 0.0112(14) 0.0095(16) 0.0086(14) C43 0.0406(19) 0.0282(16) 0.0284(16) 0.0108(13) 0.0116(15) 0.0103(14) C44 0.064(3) 0.0310(19) 0.057(3) 0.0217(19) 0.033(2) 0.0179(19) C45 0.058(2) 0.0330(18) 0.0261(16) 0.0094(14) 0.0102(17) 0.0208(17) C46 0.070(3) 0.044(2) 0.033(2) 0.0107(18) 0.004(2) 0.017(2) C47 0.102(4) 0.035(2) 0.049(3) 0.008(2) 0.001(3) 0.008(3) C48 0.119(5) 0.030(2) 0.060(3) 0.014(2) 0.012(3) 0.018(3) C49 0.083(3) 0.041(2) 0.041(2) 0.0217(19) 0.015(2) 0.028(2) C50 0.061(2) 0.0363(19) 0.0265(16) 0.0127(14) 0.0127(17) 0.0284(18) C51 0.051(2) 0.0329(17) 0.0206(14) 0.0111(13) 0.0057(15) 0.0213(16) C52 0.0435(19) 0.0374(18) 0.0223(15) 0.0125(13) 0.0089(14) 0.0222(16) C53 0.055(2) 0.0308(17) 0.0246(16) 0.0065(13) 0.0150(16) 0.0196(16) C54 0.070(3) 0.041(2) 0.0291(18) 0.0096(16) 0.018(2) 0.019(2) C55 0.075(3) 0.065(3) 0.043(2) 0.020(2) 0.028(2) 0.020(3) C56 0.056(3) 0.080(4) 0.055(3) 0.018(3) 0.030(3) 0.019(3) C57 0.057(3) 0.062(3) 0.037(2) 0.0171(19) 0.022(2) 0.031(2) C58 0.051(2) 0.0403(19) 0.0261(16) 0.0115(14) 0.0147(16) 0.0242(17) C59 0.0355(17) 0.0299(16) 0.0221(14) 0.0100(13) 0.0037(13) 0.0121(14) C60 0.0366(17) 0.0284(15) 0.0243(15) 0.0118(13) 0.0081(13) 0.0156(14) C61 0.0297(15) 0.0257(15) 0.0231(14) 0.0103(12) 0.0054(12) 0.0121(13) C62 0.0316(16) 0.0356(17) 0.0256(15) 0.0110(13) 0.0090(13) 0.0165(14) C63 0.0365(18) 0.0415(19) 0.0304(16) 0.0151(15) 0.0084(15) 0.0247(16) C64 0.0362(17) 0.0309(16) 0.0249(15) 0.0128(13) 0.0057(14) 0.0161(14) C65 0.049(2) 0.0286(16) 0.0256(16) 0.0097(13) 0.0051(15) 0.0215(16) C66 0.0254(14) 0.0304(15) 0.0212(13) 0.0117(12) 0.0063(12) 0.0124(12) C67 0.0302(16) 0.0392(18) 0.0252(15) 0.0145(14) 0.0071(13) 0.0137(14) C68 0.0345(18) 0.057(2) 0.0303(17) 0.0191(17) 0.0114(15) 0.0215(17) C69 0.047(2) 0.063(3) 0.0334(19) 0.0186(18) 0.0140(17) 0.034(2) C70 0.057(2) 0.047(2) 0.0304(18) 0.0156(16) 0.0103(17) 0.032(2) C71 0.045(2) 0.0366(18) 0.0287(16) 0.0163(14) 0.0098(15) 0.0201(16) C72 0.0315(16) 0.0323(16) 0.0248(15) 0.0127(13) 0.0077(13) 0.0143(13) C73 0.0203(14) 0.0360(17) 0.0335(17) 0.0177(14) 0.0055(13) 0.0062(13) C74 0.0298(16) 0.0298(16) 0.0270(15) 0.0147(13) 0.0083(13) 0.0097(13) C75 0.0259(15) 0.0301(16) 0.0282(15) 0.0103(13) 0.0025(13) 0.0117(13) C76 0.0295(16) 0.0329(17) 0.0293(16) 0.0142(14) 0.0062(13) 0.0145(14) C77 0.040(2) 0.048(2) 0.0360(19) 0.0185(17) 0.0106(16) 0.0217(17) C78 0.055(2) 0.057(3) 0.0264(17) 0.0072(17) 0.0112(18) 0.026(2) C79 0.045(2) 0.044(2) 0.038(2) 0.0043(18) 0.0039(18) 0.0149(19) C80 0.0304(17) 0.0377(19) 0.0377(19) 0.0104(16) 0.0015(15) 0.0073(15) C81 0.0298(16) 0.0297(16) 0.0320(16) 0.0176(13) 0.0111(14) 0.0079(13) C82 0.0225(14) 0.0230(14) 0.0296(15) 0.0102(12) 0.0053(12) 0.0065(12) C83 0.0252(14) 0.0271(15) 0.0252(14) 0.0128(12) 0.0075(12) 0.0069(12) C84 0.0238(14) 0.0288(15) 0.0257(15) 0.0118(13) 0.0063(12) 0.0060(12) C85 0.0252(15) 0.0359(18) 0.0357(17) 0.0185(15) 0.0062(14) 0.0057(13) C86 0.0323(17) 0.0427(19) 0.0341(17) 0.0251(16) 0.0057(15) 0.0114(15) C87 0.0392(19) 0.0258(16) 0.0276(16) 0.0125(13) 0.0086(15) 0.0047(14) C88 0.0267(15) 0.0215(14) 0.0301(15) 0.0107(12) 0.0084(13) 0.0070(12) C89 0.0384(17) 0.0186(14) 0.0232(14) 0.0039(12) 0.0059(13) 0.0076(13) C90 0.046(2) 0.0241(15) 0.0273(16) 0.0055(13) 0.0087(15) 0.0148(14) C91 0.050(2) 0.0322(18) 0.0349(18) 0.0131(15) 0.0147(17) 0.0215(16) C92 0.051(2) 0.046(2) 0.0298(17) 0.0198(16) 0.0159(16) 0.0268(18) C93 0.0443(19) 0.0323(17) 0.0304(16) 0.0121(14) 0.0184(16) 0.0165(15) C94 0.0341(17) 0.0246(15) 0.0319(16) 0.0114(13) 0.0146(14) 0.0116(13) C95 0.0418(18) 0.0187(14) 0.0223(14) 0.0055(12) 0.0043(14) 0.0076(13) C96 0.0388(18) 0.0308(16) 0.0348(17) 0.0168(14) 0.0194(15) 0.0177(14) C97 0.041(2) 0.0331(18) 0.047(2) 0.0263(17) 0.0026(17) 0.0071(16) C98 0.048(2) 0.038(2) 0.067(3) 0.030(2) -0.007(2) -0.0014(18) C99 0.039(3) 0.077(4) 0.129(6) 0.069(4) -0.010(3) -0.003(3) C100 0.034(2) 0.093(4) 0.158(7) 0.093(5) 0.023(3) 0.018(3) C101 0.049(3) 0.073(3) 0.116(4) 0.073(3) 0.041(3) 0.034(2) C102 0.0357(19) 0.0355(19) 0.063(3) 0.0332(19) 0.0163(18) 0.0132(15) C103 0.0353(16) 0.0191(13) 0.0177(13) 0.0036(11) 0.0047(12) 0.0105(12) C104 0.0354(16) 0.0193(14) 0.0248(14) 0.0066(12) 0.0111(13) 0.0119(12) C105 0.0383(17) 0.0194(13) 0.0197(13) 0.0040(11) 0.0115(13) 0.0118(13) C106 0.0383(17) 0.0165(13) 0.0260(15) 0.0004(12) 0.0136(14) 0.0064(12) C107 0.0384(18) 0.0237(15) 0.0239(15) 0.0039(12) 0.0135(14) 0.0099(13) C108 0.0363(16) 0.0205(14) 0.0187(13) 0.0022(11) 0.0080(13) 0.0129(13) C109 0.0453(19) 0.0234(15) 0.0202(14) 0.0060(12) 0.0107(14) 0.0168(14) C110 0.0380(17) 0.0210(14) 0.0241(14) 0.0064(12) 0.0116(13) 0.0140(13) C111 0.0402(19) 0.0309(17) 0.0281(17) -0.0006(14) 0.0055(15) 0.0100(15) C112 0.050(2) 0.045(2) 0.0283(18) 0.0008(16) 0.0105(17) 0.0122(18) C113 0.059(3) 0.057(3) 0.043(2) -0.001(2) 0.024(2) 0.020(2) C114 0.043(2) 0.066(3) 0.050(3) -0.005(2) 0.013(2) 0.021(2) C115 0.048(2) 0.047(2) 0.037(2) 0.0033(17) 0.0060(18) 0.0241(19) C116 0.0401(19) 0.0321(18) 0.0280(16) 0.0011(14) 0.0065(15) 0.0146(15) C117 0.0397(19) 0.0357(18) 0.0245(15) 0.0069(14) 0.0030(14) 0.0152(15) C118 0.0395(19) 0.0358(18) 0.0343(18) 0.0134(15) 0.0055(16) 0.0166(16) C119 0.039(2) 0.037(2) 0.042(2) 0.0087(16) 0.0063(17) 0.0139(16) C120 0.044(2) 0.0337(19) 0.044(2) 0.0109(16) 0.0067(18) 0.0111(17) C121 0.061(3) 0.043(2) 0.065(3) 0.024(2) 0.016(2) 0.012(2) C122 0.060(3) 0.050(3) 0.111(5) 0.035(3) 0.015(3) -0.001(2) C123 0.046(3) 0.060(3) 0.087(4) 0.020(3) 0.004(3) -0.006(2) C124 0.041(2) 0.050(3) 0.057(3) 0.017(2) -0.001(2) 0.0041(19) C125 0.0302(16) 0.0316(17) 0.0246(15) 0.0085(13) 0.0062(13) 0.0099(13) C126 0.0343(17) 0.0305(16) 0.0263(15) 0.0109(13) 0.0073(14) 0.0131(14) C127 0.0329(17) 0.0405(18) 0.0267(15) 0.0176(14) 0.0106(14) 0.0173(15) C128 0.045(2) 0.044(2) 0.0218(15) 0.0127(14) 0.0121(15) 0.0248(17) C129 0.0434(19) 0.0401(19) 0.0289(16) 0.0155(15) 0.0131(15) 0.0231(16) C130 0.0307(16) 0.0364(18) 0.0255(15) 0.0127(14) 0.0054(13) 0.0135(14) C131 0.0336(17) 0.0379(18) 0.0256(16) 0.0130(14) 0.0040(14) 0.0126(15) C132 0.0349(17) 0.0411(19) 0.0263(16) 0.0168(14) 0.0095(14) 0.0148(15) C136 0.085(4) 0.060(3) 0.088(4) 0.045(3) 0.053(3) 0.037(3) C138 0.314(14) 0.146(8) 0.321(15) 0.155(9) 0.278(14) 0.155(10) C137 0.129(6) 0.080(4) 0.108(5) 0.060(4) 0.070(5) 0.051(4) C133 0.044(2) 0.042(2) 0.060(3) 0.023(2) 0.018(2) 0.0116(18) C134 0.061(3) 0.035(2) 0.096(4) 0.016(3) 0.015(3) -0.005(2) C135 0.127(6) 0.096(5) 0.183(8) 0.112(6) 0.085(6) 0.045(5) N1 0.064(3) 0.045(2) 0.100(3) 0.041(2) 0.029(3) 0.016(2) N2 0.093(3) 0.087(3) 0.099(3) 0.069(3) 0.070(3) 0.052(3) O1 0.0375(13) 0.0362(13) 0.0229(11) -0.0018(10) 0.0049(10) 0.0177(11) O2 0.0316(12) 0.0341(13) 0.0266(11) -0.0015(10) 0.0076(10) 0.0088(10) O3 0.0476(14) 0.0419(14) 0.0252(11) 0.0085(10) 0.0095(11) 0.0294(12) O4 0.0434(14) 0.0413(14) 0.0222(11) 0.0042(10) 0.0044(10) 0.0266(12) O5 0.0254(10) 0.0196(10) 0.0213(10) 0.0066(8) 0.0079(9) 0.0049(8) O6 0.0295(12) 0.0315(12) 0.0299(12) 0.0090(10) 0.0117(10) 0.0029(10) O7 0.0357(13) 0.0386(14) 0.0322(12) 0.0082(11) 0.0090(11) 0.0178(11) O8 0.0283(11) 0.0187(10) 0.0208(10) 0.0049(8) 0.0031(9) 0.0089(8) O9 0.0488(15) 0.0324(13) 0.0338(13) 0.0143(11) 0.0085(12) 0.0112(12) O10 0.0362(12) 0.0257(11) 0.0303(11) 0.0121(10) 0.0084(10) 0.0110(10) O11 0.0327(12) 0.0299(12) 0.0301(12) 0.0105(10) 0.0047(10) 0.0165(10) O12 0.0400(14) 0.0566(17) 0.0405(14) 0.0261(13) 0.0100(12) 0.0284(13) O13 0.0517(16) 0.0527(17) 0.0312(13) 0.0210(12) 0.0069(12) 0.0195(14) O14 0.0306(11) 0.0301(11) 0.0213(10) 0.0090(9) 0.0068(9) 0.0137(9) O15 0.0459(14) 0.0278(11) 0.0243(11) 0.0114(9) 0.0074(10) 0.0187(10) O16 0.081(2) 0.0327(15) 0.0557(19) 0.0160(14) 0.0352(18) 0.0081(15) O17 0.076(2) 0.0444(17) 0.0593(19) 0.0313(15) 0.0191(18) 0.0042(16) O18 0.0258(10) 0.0233(10) 0.0195(9) 0.0095(8) 0.0082(9) 0.0099(8) O19 0.0445(14) 0.0225(11) 0.0313(12) -0.0033(9) 0.0197(11) 0.0038(10) O20 0.0377(13) 0.0300(12) 0.0492(14) 0.0245(11) 0.0200(12) 0.0115(10) O21 0.0334(14) 0.0553(17) 0.0563(17) 0.0348(14) 0.0204(13) 0.0116(12) O22 0.0334(12) 0.0268(11) 0.0307(12) 0.0047(9) 0.0156(10) 0.0116(10) O23 0.0410(13) 0.0250(11) 0.0213(10) 0.0011(9) 0.0072(10) 0.0130(10) O24 0.0432(14) 0.0387(14) 0.0229(11) -0.0006(10) 0.0128(11) 0.0185(11) O26 0.0499(15) 0.0475(15) 0.0212(11) 0.0061(10) 0.0098(11) 0.0300(13) O25 0.0667(18) 0.0737(19) 0.0341(13) 0.0356(14) 0.0304(14) 0.0478(16) O27 0.0437(14) 0.0483(15) 0.0280(12) 0.0139(11) 0.0081(11) 0.0250(13) O28 0.208(8) 0.165(7) 0.171(7) 0.073(6) 0.096(7) 0.056(6) O30 0.0626(18) 0.0539(17) 0.0277(12) 0.0185(12) 0.0153(13) 0.0321(14) O31 0.0405(13) 0.0491(15) 0.0292(12) 0.0175(11) 0.0105(11) 0.0256(12) O32 0.0255(11) 0.0334(12) 0.0291(11) 0.0127(10) 0.0071(10) 0.0040(9) O34 0.0556(16) 0.0413(15) 0.0451(15) 0.0191(12) 0.0319(14) 0.0191(13) O33 0.0416(14) 0.0247(12) 0.0403(14) 0.0107(11) 0.0120(12) 0.0048(10) Zn1 0.02553(17) 0.02437(17) 0.01875(16) 0.00521(13) 0.00554(14) 0.00958(14) Zn2 0.02486(17) 0.01927(16) 0.02132(16) 0.00301(13) 0.00515(14) 0.00661(13) Zn3 0.02937(18) 0.02245(17) 0.02105(16) 0.00603(13) 0.00468(14) 0.01349(14) Zn4 0.0350(2) 0.02987(19) 0.02154(17) 0.00927(15) 0.00580(15) 0.01892(16) Zn5 0.02574(17) 0.02034(16) 0.01564(15) 0.00405(12) 0.00600(13) 0.00932(13) Zn6 0.02682(17) 0.01928(16) 0.02324(16) 0.00854(13) 0.00997(14) 0.00934(13) Zn7 0.0418(2) 0.02034(17) 0.01708(16) 0.00388(13) 0.00887(15) 0.01132(15) Zn8 0.0454(3) 0.0688(3) 0.01931(18) 0.00134(19) 0.00873(18) 0.0347(2) C139 0.047(2) 0.0304(18) 0.040(2) 0.0116(15) 0.0003(17) 0.0167(16) C140 0.063(3) 0.067(3) 0.148(6) 0.075(4) 0.030(4) 0.028(3) C141 0.090(4) 0.032(2) 0.063(3) -0.002(2) -0.015(3) 0.033(2) N3 0.050(2) 0.0267(16) 0.066(2) 0.0133(16) -0.0058(18) 0.0169(15) O35 0.0367(13) 0.0257(12) 0.0456(14) 0.0126(11) 0.0050(12) 0.0134(10) O36 0.206(8) 0.149(6) 0.242(9) 0.114(7) 0.124(8) 0.088(6) C142 0.153(9) 0.124(7) 0.200(11) 0.089(8) 0.104(9) 0.090(7) N4 0.111(5) 0.068(3) 0.133(6) 0.033(4) 0.059(5) 0.043(3) C143 0.113(6) 0.106(6) 0.113(6) 0.026(5) 0.060(5) 0.053(5) C144 0.133(7) 0.096(6) 0.199(10) 0.035(6) 0.030(7) 0.067(6) O37 0.0442(16) 0.062(2) 0.0500(17) 0.0220(15) 0.0185(14) 0.0180(15) C145 0.056(3) 0.052(3) 0.059(3) 0.011(2) 0.031(2) 0.017(2) N5 0.069(3) 0.053(2) 0.078(3) 0.013(2) 0.039(3) 0.010(2) C146 0.053(3) 0.163(7) 0.122(6) 0.081(6) 0.036(4) 0.042(4) C147 0.143(7) 0.081(5) 0.255(12) 0.075(6) 0.142(8) 0.048(5) O38 0.071(2) 0.092(3) 0.059(2) 0.045(2) 0.0258(19) 0.044(2) C148 0.055(3) 0.050(3) 0.074(3) 0.023(2) 0.026(3) 0.020(2) N6 0.052(2) 0.058(2) 0.0427(19) 0.0184(18) 0.0171(17) 0.0071(18) C149 0.089(4) 0.067(4) 0.092(4) 0.046(3) 0.033(4) 0.028(3) C150 0.059(3) 0.124(5) 0.051(3) 0.039(3) 0.018(3) 0.009(3) O41 0.096(8) 0.089(7) 0.097(9) 0.050(7) 0.059(7) 0.067(7) C157 0.117(11) 0.086(9) 0.039(8) 0.032(7) 0.021(8) 0.070(8) N9 0.141(9) 0.159(10) 0.041(5) 0.060(6) 0.047(6) 0.130(9) C158 0.200(15) 0.199(18) 0.031(6) -0.036(9) -0.023(8) 0.184(15) C159 0.187(16) 0.28(2) 0.187(17) 0.200(16) 0.125(13) 0.189(16) O43 0.134(9) 0.127(9) 0.097(8) 0.022(7) 0.038(8) 0.039(8) C163 0.075(8) 0.126(12) 0.053(7) 0.020(7) 0.018(6) 0.042(8) N11 0.092(7) 0.093(7) 0.102(7) 0.058(6) 0.059(6) 0.049(6) C164 0.24(3) 0.25(3) 0.31(3) 0.21(2) 0.21(2) 0.13(2) C165 0.107(9) 0.079(8) 0.128(11) 0.062(8) 0.086(9) 0.057(7) O44 0.072(9) 0.047(8) 0.103(8) 0.046(6) 0.000(7) -0.033(6) C166 0.004(5) 0.103(12) 0.082(11) 0.083(10) 0.011(6) 0.011(6) N12 0.119(12) 0.136(14) 0.194(15) 0.092(12) 0.034(12) -0.056(11) C167 0.045(7) 0.113(15) 0.113(15) 0.066(11) 0.018(9) 0.037(9) C168 0.041(7) 0.064(10) 0.091(11) 0.035(8) 0.029(8) -0.003(7) O45 0.191(17) 0.083(12) 0.240(19) 0.055(13) 0.110(15) -0.043(10) C169 0.045(7) 0.113(15) 0.113(15) 0.066(11) 0.018(9) 0.037(9) N13 0.119(12) 0.136(14) 0.194(15) 0.092(12) 0.034(12) -0.056(11) C170 0.072(9) 0.047(8) 0.103(8) 0.046(6) 0.000(7) -0.033(6) C171 0.041(7) 0.064(10) 0.091(11) 0.035(8) 0.029(8) -0.003(7) O46 0.40(3) 0.23(2) 0.25(2) 0.194(18) 0.21(2) 0.21(2) C172 0.138(13) 0.179(15) 0.114(11) 0.094(11) 0.089(10) 0.057(12) N14 0.103(10) 0.125(9) 0.067(7) 0.071(6) 0.026(7) 0.049(8) C173 0.171(16) 0.153(17) 0.116(15) 0.050(13) 0.000(13) 0.019(14) C174 0.092(14) 0.091(9) 0.135(16) 0.074(13) 0.066(12) 0.034(11) O47 0.18(2) 0.13(2) 0.035(10) 0.047(12) -0.012(13) -0.018(18) C175 0.171(16) 0.153(17) 0.116(15) 0.050(13) 0.000(13) 0.019(14) N15 0.103(10) 0.125(9) 0.067(7) 0.071(6) 0.026(7) 0.049(8) C176 0.138(13) 0.179(15) 0.114(11) 0.094(11) 0.089(10) 0.057(12) C177 0.092(14) 0.091(9) 0.135(16) 0.074(13) 0.066(12) 0.034(11) O48 0.037(3) 0.041(4) 0.037(4) 0.021(3) 0.013(3) 0.019(3) C178 0.031(3) 0.045(4) 0.055(4) 0.036(3) 0.014(3) 0.009(3) N16 0.046(5) 0.040(5) 0.118(9) 0.048(6) 0.041(6) 0.028(4) C179 0.114(5) 0.072(4) 0.098(5) 0.051(4) 0.043(4) 0.006(4) C180 0.088(7) 0.048(5) 0.146(10) 0.043(6) 0.084(7) 0.032(5) O49 0.059(5) 0.060(7) 0.041(6) 0.024(5) 0.015(4) 0.033(6) C181 0.050(5) 0.046(5) 0.038(5) 0.020(4) 0.014(4) 0.002(4) N17 0.036(4) 0.044(6) 0.088(8) 0.040(5) 0.015(5) 0.020(4) C182 0.050(7) 0.043(6) 0.117(13) 0.030(8) 0.040(9) 0.028(6) C183 0.114(5) 0.072(4) 0.098(5) 0.051(4) 0.043(4) 0.006(4) O50 0.084(5) 0.106(5) 0.046(3) 0.024(3) 0.009(3) 0.004(4) C184 0.196(10) 0.156(9) 0.119(7) 0.053(7) -0.017(7) 0.089(8) N18 0.119(5) 0.155(7) 0.118(6) 0.033(5) 0.000(5) 0.072(5) C185 0.197(11) 0.220(13) 0.160(9) 0.105(9) 0.094(9) 0.021(10) C186 0.108(7) 0.182(10) 0.125(8) 0.057(7) -0.018(6) 0.009(7) O51 0.064(7) 0.047(6) 0.102(9) 0.033(6) 0.008(6) 0.027(5) C187 0.108(7) 0.182(10) 0.125(8) 0.057(7) -0.018(6) 0.009(7) N19 0.119(5) 0.155(7) 0.118(6) 0.033(5) 0.000(5) 0.072(5) C188 0.196(10) 0.156(9) 0.119(7) 0.053(7) -0.017(7) 0.089(8) C189 0.197(11) 0.220(13) 0.160(9) 0.105(9) 0.094(9) 0.021(10) O29B 0.077(4) 0.058(4) 0.034(3) 0.027(3) 0.028(3) 0.049(4) O29A 0.082(5) 0.051(4) 0.049(3) 0.024(3) 0.037(4) 0.040(4) O52 0.050(7) 0.056(6) 0.106(11) 0.000(6) 0.044(7) 0.011(6) C190 0.058(6) 0.056(6) 0.064(6) 0.016(5) 0.018(6) 0.009(5) N20 0.045(6) 0.076(7) 0.057(6) -0.017(5) 0.019(5) 0.011(5) C191 0.063(6) 0.063(6) 0.060(6) 0.002(5) 0.035(6) 0.010(5) C192 0.047(6) 0.100(10) 0.030(5) 0.017(6) 0.013(5) 0.014(7) O40 0.142(11) 0.110(10) 0.107(9) 0.051(8) 0.070(9) 0.100(10) C154 0.159(15) 0.097(11) 0.025(6) 0.019(7) 0.036(10) 0.087(12) N8 0.150(13) 0.174(14) 0.101(12) 0.072(11) -0.002(10) 0.074(12) C155 0.33(3) 0.142(18) 0.15(2) -0.026(16) 0.02(2) 0.16(2) C156 0.29(3) 0.33(3) 0.17(2) 0.17(2) 0.06(2) 0.21(2) O42 0.055(7) 0.118(15) 0.037(5) 0.001(7) 0.017(5) 0.037(8) C160 0.061(8) 0.097(11) 0.057(8) -0.022(7) 0.028(7) 0.014(8) N10 0.073(10) 0.133(12) 0.038(5) -0.003(7) 0.015(6) -0.006(9) C161 0.067(8) 0.228(19) 0.065(8) 0.043(10) 0.039(7) 0.067(10) C162 0.17(2) 0.20(2) 0.081(14) -0.039(13) 0.064(14) -0.142(17) O39 0.201(15) 0.213(17) 0.206(17) 0.009(13) 0.098(14) 0.117(14) C151 0.109(12) 0.122(13) 0.071(9) 0.016(9) 0.016(9) -0.008(10) N7 0.092(7) 0.077(7) 0.081(7) 0.035(6) 0.023(6) 0.019(6) C152 0.150(14) 0.070(9) 0.114(12) 0.022(8) 0.012(11) 0.061(10) C153 0.198(16) 0.077(8) 0.075(8) 0.033(7) 0.094(10) 0.053(10) _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 C1 C2 1.395(8) . ? C1 C6 1.398(7) . ? C1 H1 0.9500 . ? C2 C3 1.369(8) . ? C2 H2 0.9500 . ? C3 C4 1.397(8) . ? C3 H3 0.9500 . ? C4 C5 1.408(6) . ? C4 H4 0.9500 . ? C5 C6 1.410(5) . ? C5 C8 1.505(6) . ? C6 C7 1.512(6) . ? C7 C9 1.509(7) . ? C7 C15 1.515(5) . ? C7 H7 1.0000 . ? C8 C16 1.520(5) . ? C8 C14 1.540(7) . ? C8 H8 1.0000 . ? C9 C10 1.386(7) . ? C9 C14 1.405(6) . ? C10 C11 1.364(8) . ? C10 H10 0.9500 . ? C11 C12 1.400(8) . ? C11 H11 0.9500 . ? C12 C13 1.416(8) . ? C12 H12 0.9500 . ? C13 C14 1.352(7) . ? C13 H13 0.9500 . ? C15 C20 1.381(4) . ? C15 C16 1.404(4) . ? C16 C17 1.379(5) . ? C17 C18 1.384(4) . ? C17 C22 1.484(4) . ? C18 C19 1.371(5) . ? C18 H18 0.9500 . ? C19 C20 1.397(5) . ? C19 H19 0.9500 . ? C20 C21 1.497(4) . ? C21 O2 1.230(4) . ? C21 O1 1.258(4) . ? C22 O4 1.244(4) . ? C22 O3 1.269(4) . ? C23 C24 1.372(5) . ? C23 C28 1.382(5) . ? C23 C29 1.514(5) . ? C24 C25 1.373(6) . ? C24 H24 0.9500 . ? C25 C26 1.390(6) . ? C25 H25 0.9500 . ? C26 C27 1.377(6) . ? C26 H26 0.9500 . ? C27 C28 1.371(5) . ? C27 H27 0.9500 . ? C28 C30 1.521(5) . ? C29 C31 1.520(5) . ? C29 C37 1.546(5) . ? C29 H29 1.0000 . ? C30 C32 1.507(6) . ? C30 C38 1.521(5) . ? C30 H30 1.0000 . ? C31 C32 1.389(5) . ? C31 C36 1.390(6) . ? C32 C33 1.392(5) . ? C33 C34 1.386(7) . ? C33 H33 0.9500 . ? C34 C35 1.379(7) . ? C34 H34 0.9500 . ? C35 C36 1.402(6) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.380(5) . ? C37 C38 1.400(5) . ? C38 C39 1.398(5) . ? C39 C40 1.385(6) . ? C39 C44 1.501(6) . ? C40 C41 1.375(6) . ? C40 H40 0.9500 . ? C41 C42 1.397(5) . ? C41 H41 0.9500 . ? C42 C43 1.494(5) . ? C43 O10 1.241(4) . ? C43 O9 1.263(4) . ? C44 O16 1.216(5) . ? C44 O17 1.277(5) . ? C45 C46 1.374(6) . ? C45 C50 1.391(5) . ? C45 C51 1.514(5) . ? C46 C47 1.374(6) . ? C46 H46 0.9500 . ? C47 C48 1.380(7) . ? C47 H47 0.9500 . ? C48 C49 1.359(7) . ? C48 H48 0.9500 . ? C49 C50 1.373(6) . ? C49 H49 0.9500 . ? C50 C52 1.507(5) . ? C51 C53 1.508(6) . ? C51 C59 1.535(5) . ? C51 H51 1.0000 . ? C52 C60 1.531(5) . ? C52 C58 1.534(5) . ? C52 H52 1.0000 . ? C53 C58 1.386(5) . ? C53 C54 1.392(6) . ? C54 C55 1.398(7) . ? C54 H54 0.9500 . ? C55 C56 1.370(7) . ? C55 H55 0.9500 . ? C56 C57 1.412(7) . ? C56 H56 0.9500 . ? C57 C58 1.372(6) . ? C57 H57 0.9500 . ? C59 C64 1.382(5) . ? C59 C60 1.401(4) . ? C60 C61 1.400(4) . ? C61 C62 1.406(4) . ? C61 C66 1.486(4) . ? C62 C63 1.366(4) . ? C62 H62 0.9500 . ? C63 C64 1.417(5) . ? C63 H63 0.9500 . ? C64 C65 1.491(4) . ? C65 O13 1.248(5) . ? C65 O12 1.272(5) . ? C66 O14 1.239(4) . ? C66 O15 1.249(4) . ? C67 C68 1.385(5) . ? C67 C72 1.414(5) . ? C67 C73 1.516(5) . ? C68 C69 1.394(6) . ? C68 H68 0.9500 . ? C69 C70 1.372(6) . ? C69 H69 0.9500 . ? C70 C71 1.399(5) . ? C70 H70 0.9500 . ? C71 C72 1.393(5) . ? C71 H71 0.9500 . ? C72 C74 1.515(5) . ? C73 C82 1.521(4) . ? C73 C75 1.532(5) . ? C73 H73 1.0000 . ? C74 C76 1.512(5) . ? C74 C83 1.527(4) . ? C74 H74 1.0000 . ? C75 C80 1.359(5) . ? C75 C76 1.403(5) . ? C76 C77 1.404(5) . ? C77 C78 1.366(6) . ? C77 H77 0.9500 . ? C78 C79 1.391(7) . ? C78 H78 0.9500 . ? C79 C80 1.415(6) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C86 1.382(5) . ? C81 C82 1.396(4) . ? C81 C87 1.503(5) . ? C82 C83 1.399(4) . ? C83 C84 1.365(4) . ? C84 C85 1.392(4) . ? C84 C88 1.500(5) . ? C85 C86 1.393(5) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C87 O21 1.237(4) . ? C87 O20 1.279(4) . ? C88 O6 1.232(4) . ? C88 O32 1.268(4) 2_565 ? C89 C90 1.378(5) . ? C89 C94 1.404(5) 1_666 ? C89 C95 1.522(4) . ? C90 C91 1.399(5) . ? C90 H90 0.9500 . ? C91 C92 1.379(5) . ? C91 H91 0.9500 . ? C92 C93 1.395(5) . ? C92 H92 0.9500 . ? C93 C94 1.387(5) 1_666 ? C93 H93 0.9500 . ? C94 C93 1.387(5) 1_444 ? C94 C89 1.404(5) 1_444 ? C94 C96 1.536(4) . ? C95 C103 1.515(4) . ? C95 C97 1.517(6) . ? C95 H95 1.0000 . ? C96 C102 1.495(5) . ? C96 C104 1.549(5) . ? C96 H96 1.0000 . ? C97 C98 1.372(6) . ? C97 C102 1.381(6) 1_666 ? C98 C99 1.400(9) . ? C98 H98 0.9500 . ? C99 C100 1.386(10) . ? C99 H99 0.9500 . ? C100 C101 1.379(8) . ? C100 H100 0.9500 . ? C101 C102 1.387(6) 1_666 ? C101 H101 0.9500 . ? C102 C97 1.381(6) 1_444 ? C102 C101 1.387(6) 1_444 ? C103 C108 1.395(5) . ? C103 C104 1.420(4) 1_666 ? C104 C105 1.373(4) . ? C104 C103 1.420(4) 1_444 ? C105 C106 1.402(5) . ? C105 C110 1.513(4) . ? C106 C107 1.388(4) . ? C106 H106 0.9500 . ? C107 C108 1.397(4) 1_444 ? C107 H107 0.9500 . ? C108 C107 1.398(4) 1_666 ? C108 C109 1.514(4) . ? C109 O23 1.249(4) . ? C109 O24 1.251(4) 2_676 ? C110 O19 1.241(4) . ? C110 O22 1.257(4) 2_475 ? C111 C116 1.396(5) . ? C111 C112 1.398(6) . ? C111 C117 1.533(5) . ? C112 C113 1.383(6) . ? C112 H112 0.9500 . ? C113 C114 1.372(7) . ? C113 H113 0.9500 . ? C114 C115 1.414(7) . ? C114 H114 0.9500 . ? C115 C116 1.380(5) . ? C115 H115 0.9500 . ? C116 C118 1.538(6) . ? C117 C119 1.495(6) . ? C117 C125 1.535(5) . ? C117 H117 1.0000 . ? C118 C120 1.499(5) . ? C118 C126 1.520(5) . ? C118 H118 1.0000 . ? C119 C124 1.376(6) . ? C119 C120 1.399(6) . ? C120 C121 1.381(6) . ? C121 C122 1.356(7) . ? C121 H121 0.9500 . ? C122 C123 1.374(9) . ? C122 H122 0.9500 . ? C123 C124 1.373(8) . ? C123 H123 0.9500 . ? C124 H124 0.9500 . ? C125 C130 1.372(5) . ? C125 C126 1.418(5) . ? C126 C127 1.386(5) . ? C127 C128 1.408(5) . ? C127 C132 1.491(4) . ? C128 C129 1.374(5) . ? C128 H128 0.9500 . ? C129 C130 1.406(5) . ? C129 H129 0.9500 . ? C130 C131 1.498(5) . ? C131 O30 1.247(4) . ? C131 O31 1.275(4) . ? C132 O27 1.259(4) . ? C132 O25 1.275(4) . ? C136 O34 1.189(6) . ? C136 N2 1.339(6) . ? C136 H136 0.9500 . ? C138 N2 1.460(9) . ? C138 H13A 0.9800 . ? C138 H13B 0.9800 . ? C138 H13C 0.9800 . ? C137 N2 1.382(7) . ? C137 H13D 0.9800 . ? C137 H13E 0.9800 . ? C137 H13F 0.9800 . ? C133 O33 1.205(5) . ? C133 N1 1.325(6) . ? C133 H133 0.9500 . ? C134 N1 1.411(7) . ? C134 H13G 0.9800 . ? C134 H13H 0.9800 . ? C134 H13I 0.9800 . ? C135 N1 1.474(7) . ? C135 H13J 0.9800 . ? C135 H13K 0.9800 . ? C135 H13L 0.9800 . ? O1 Zn1 1.954(2) . ? O2 Zn2 2.058(2) . ? O3 Zn4 1.966(2) . ? O4 Zn3 2.069(2) . ? O5 Zn1 1.903(2) . ? O5 Zn2 2.055(2) 2_565 ? O5 Zn2 2.126(2) . ? O5 H5 1.08(7) . ? O6 Zn2 2.069(2) . ? O7 Zn2 2.099(2) . ? O7 H7A 0.9034 . ? O7 H7B 0.9030 . ? O8 Zn4 1.963(2) . ? O8 Zn3 2.090(2) . ? O8 Zn3 2.106(2) 2_576 ? O8 H8A 1.0000 . ? O9 Zn4 1.924(3) . ? O10 Zn3 2.104(2) . ? O11 Zn3 2.049(2) . ? O11 H11A 0.8827 . ? O11 H11B 0.8830 . ? O12 Zn4 1.910(2) . ? O14 Zn5 1.977(2) . ? O15 Zn6 1.975(2) . ? O17 Zn7 1.891(3) . ? O18 Zn6 1.917(2) 2_475 ? O18 Zn5 2.034(2) 2_475 ? O18 Zn5 2.123(2) . ? O18 H18A 0.82(7) . ? O19 Zn5 1.970(2) . ? O20 Zn6 1.924(2) 1_545 ? O22 C110 1.257(4) 2_475 ? O22 Zn6 1.976(2) . ? O23 Zn7 1.956(2) . ? O24 C109 1.251(4) 2_676 ? O24 Zn8 2.074(2) . ? O26 Zn7 1.934(3) . ? O26 Zn8 2.069(3) 2_676 ? O26 Zn8 2.085(2) 1_565 ? O26 H26A 0.86(7) . ? O25 Zn7 1.957(2) 1_545 ? O27 Zn8 1.996(2) . ? O28 Zn8 2.304(8) . ? O28 H28A 0.9789 . ? O28 H28B 0.9808 . ? O31 Zn1 1.929(2) . ? O32 C88 1.268(4) 2_565 ? O32 Zn1 1.945(2) . ? O34 Zn5 2.099(3) . ? O33 Zn2 2.124(2) . ? Zn2 O5 2.055(2) 2_565 ? Zn2 Zn2 3.1498(8) 2_565 ? Zn3 O8 2.106(2) 2_576 ? Zn3 O35 2.131(3) . ? Zn5 O18 2.034(2) 2_475 ? Zn5 Zn6 3.1334(7) . ? Zn6 O18 1.917(2) 2_475 ? Zn6 O20 1.924(2) 1_565 ? Zn7 O25 1.957(2) 1_565 ? Zn8 O29A 1.846(6) . ? Zn8 O26 2.069(3) 2_676 ? Zn8 O26 2.085(2) 1_545 ? Zn8 O29B 2.200(5) . ? Zn8 Zn8 3.1389(11) 2_666 ? C139 O35 1.234(4) . ? C139 N3 1.328(5) . ? C139 H139 0.9500 . ? C140 N3 1.441(8) . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 N3 1.470(6) . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? C141 H14F 0.9800 . ? O36 C142 1.238(9) . ? C142 N4 1.338(9) . ? C142 H142 0.9500 . ? N4 C144 1.432(8) . ? N4 C143 1.445(8) . ? C143 H14P 0.9800 . ? C143 H14Q 0.9800 . ? C143 H14R 0.9800 . ? C144 H14S 0.9800 . ? C144 H14T 0.9800 . ? C144 H14U 0.9800 . ? O37 C145 1.222(5) . ? C145 N5 1.307(6) . ? C145 H145 0.9500 . ? N5 C147 1.425(7) . ? N5 C146 1.433(7) . ? C146 H14J 0.9800 . ? C146 H14K 0.9800 . ? C146 H14L 0.9800 . ? C147 H14M 0.9800 . ? C147 H14N 0.9800 . ? C147 H14O 0.9800 . ? O38 C148 1.281(6) . ? C148 N6 1.290(6) . ? C148 H148 0.9500 . ? N6 C150 1.427(6) . ? N6 C149 1.467(6) . ? C149 H14G 0.9800 . ? C149 H14H 0.9800 . ? C149 H14I 0.9800 . ? C150 H15G 0.9800 . ? C150 H15H 0.9800 . ? C150 H15I 0.9800 . ? O41 C157 1.175(12) . ? C157 N9 1.326(11) . ? C157 H157 0.9500 . ? N9 C158 1.410(12) . ? N9 C159 1.419(13) . ? C158 H15A 0.9800 . ? C158 H15B 0.9800 . ? C158 H15C 0.9800 . ? C159 H15D 0.9800 . ? C159 H15E 0.9800 . ? C159 H15F 0.9800 . ? O43 C163 1.198(11) . ? C163 N11 1.335(11) . ? C163 H163 0.9500 . ? N11 C165 1.419(10) . ? N11 C164 1.450(12) . ? C164 H16G 0.9800 . ? C164 H16H 0.9800 . ? C164 H16I 0.9800 . ? C165 H16J 0.9800 . ? C165 H16K 0.9800 . ? C165 H16L 0.9800 . ? O44 C166 1.218(13) . ? C166 N12 1.349(13) . ? C166 H166 0.9500 . ? N12 C168 1.428(13) . ? N12 C167 1.462(14) . ? C167 H16A 0.9800 . ? C167 H16B 0.9800 . ? C167 H16C 0.9800 . ? C168 H16D 0.9800 . ? C168 H16E 0.9800 . ? C168 H16F 0.9800 . ? O45 C169 1.239(14) . ? C169 N13 1.326(13) . ? C169 H169 0.9500 . ? N13 C171 1.401(14) . ? N13 C170 1.408(14) . ? C170 H17J 0.9800 . ? C170 H17K 0.9800 . ? C170 H17L 0.9800 . ? C171 H17M 0.9800 . ? C171 H17N 0.9800 . ? C171 H17O 0.9800 . ? O46 C172 1.231(13) . ? C172 N14 1.317(13) . ? C172 H172 0.9500 . ? N14 C174 1.400(12) . ? N14 C173 1.440(13) . ? C173 H17D 0.9800 . ? C173 H17E 0.9800 . ? C173 H17F 0.9800 . ? C174 H17G 0.9800 . ? C174 H17H 0.9800 . ? C174 H17I 0.9800 . ? O47 C175 1.218(14) . ? C175 N15 1.318(14) . ? N15 C177 1.394(14) . ? N15 C176 1.493(14) . ? C176 H17P 0.9800 . ? C176 H17Q 0.9800 . ? C176 H17R 0.9800 . ? C177 H17S 0.9800 . ? C177 H17T 0.9800 . ? C177 H17U 0.9800 . ? O48 C178 1.242(9) . ? C178 N16 1.370(8) . ? C178 H178 0.9500 . ? N16 C180 1.425(10) . ? N16 C179 1.494(10) . ? C179 H17A 0.9800 . ? C179 H17B 0.9800 . ? C179 H17C 0.9800 . ? C180 H18T 0.9800 . ? C180 H18U 0.9800 . ? C180 H18V 0.9800 . ? O49 C181 1.218(11) . ? C181 N17 1.341(11) . ? C181 H181 0.9500 . ? N17 C182 1.422(12) . ? C182 H18N 0.9800 . ? C182 H18O 0.9800 . ? C182 H18P 0.9800 . ? O50 C184 1.219(9) . ? C184 N18 1.356(8) . ? C184 H184 0.9500 . ? N18 C186 1.395(8) . ? N18 C185 1.470(8) . ? C185 H18H 0.9800 . ? C185 H18I 0.9800 . ? C185 H18J 0.9800 . ? C186 H18K 0.9800 . ? C186 H18L 0.9800 . ? C186 H18M 0.9800 . ? O29B H29A 0.8711 . ? O29B H29B 0.8712 . ? O29A H29C 0.8814 . ? O29A H29D 0.8807 . ? O52 C190 1.192(16) . ? C190 N20 1.40(2) . ? C190 H1G 0.9500 . ? N20 C191 1.378(17) . ? N20 C192 1.42(2) . ? C191 H1HA 0.9800 . ? C191 H1HB 0.9800 . ? C191 H1HC 0.9800 . ? C192 H1IA 0.9800 . ? C192 H1IB 0.9800 . ? C192 H1IC 0.9800 . ? O40 C154 1.2160 . ? C154 N8 1.3631 . ? C154 H1M 0.9500 . ? N8 C156 1.4504 . ? N8 C155 1.4531 . ? C155 H1NA 0.9800 . ? C155 H1NB 0.9800 . ? C155 H1NC 0.9800 . ? C156 H1OA 0.9800 . ? C156 H1OB 0.9800 . ? C156 H1OC 0.9800 . ? O42 C160 1.2159 . ? C160 N10 1.3624 . ? C160 H1A 0.9500 . ? N10 C162 1.4508 . ? N10 C161 1.4525 . ? C162 H1CA 0.9800 . ? C162 H1CB 0.9800 . ? C162 H1CC 0.9800 . ? O39 C151 1.2168 . ? C151 N7 1.3628 . ? C151 H1D 0.9500 . ? N7 C153 1.4506 . ? N7 C152 1.4531 . ? C152 H1EA 0.9800 . ? C152 H1EB 0.9800 . ? C152 H1EC 0.9800 . ? C153 H1FA 0.9800 . ? C153 H1FB 0.9800 . ? C153 H1FC 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 C2 C1 C6 119.2(4) . . ? C2 C1 H1 120.4 . . ? C6 C1 H1 120.4 . . ? C3 C2 C1 121.7(6) . . ? C3 C2 H2 119.2 . . ? C1 C2 H2 119.2 . . ? C2 C3 C4 120.1(5) . . ? C2 C3 H3 120.0 . . ? C4 C3 H3 120.0 . . ? C3 C4 C5 119.5(4) . . ? C3 C4 H4 120.2 . . ? C5 C4 H4 120.2 . . ? C4 C5 C6 119.7(4) . . ? C4 C5 C8 127.0(4) . . ? C6 C5 C8 113.2(4) . . ? C1 C6 C5 119.8(4) . . ? C1 C6 C7 127.4(4) . . ? C5 C6 C7 112.8(4) . . ? C9 C7 C6 108.0(3) . . ? C9 C7 C15 104.8(3) . . ? C6 C7 C15 105.3(3) . . ? C9 C7 H7 112.7 . . ? C6 C7 H7 112.7 . . ? C15 C7 H7 112.7 . . ? C5 C8 C16 105.7(3) . . ? C5 C8 C14 106.2(3) . . ? C16 C8 C14 104.5(3) . . ? C5 C8 H8 113.2 . . ? C16 C8 H8 113.2 . . ? C14 C8 H8 113.2 . . ? C10 C9 C14 120.6(5) . . ? C10 C9 C7 127.1(4) . . ? C14 C9 C7 112.3(4) . . ? C11 C10 C9 119.8(5) . . ? C11 C10 H10 120.1 . . ? C9 C10 H10 120.1 . . ? C10 C11 C12 119.7(6) . . ? C10 C11 H11 120.1 . . ? C12 C11 H11 120.1 . . ? C11 C12 C13 120.5(6) . . ? C11 C12 H12 119.7 . . ? C13 C12 H12 119.7 . . ? C14 C13 C12 118.8(5) . . ? C14 C13 H13 120.6 . . ? C12 C13 H13 120.6 . . ? C13 C14 C9 120.5(5) . . ? C13 C14 C8 126.0(4) . . ? C9 C14 C8 113.5(4) . . ? C20 C15 C16 119.7(3) . . ? C20 C15 C7 126.6(3) . . ? C16 C15 C7 113.6(3) . . ? C17 C16 C15 121.7(3) . . ? C17 C16 C8 125.8(3) . . ? C15 C16 C8 112.4(3) . . ? C16 C17 C18 117.8(3) . . ? C16 C17 C22 124.6(3) . . ? C18 C17 C22 117.6(3) . . ? C19 C18 C17 121.3(3) . . ? C19 C18 H18 119.4 . . ? C17 C18 H18 119.4 . . ? C18 C19 C20 121.2(3) . . ? C18 C19 H19 119.4 . . ? C20 C19 H19 119.4 . . ? C15 C20 C19 118.3(3) . . ? C15 C20 C21 124.0(3) . . ? C19 C20 C21 117.7(3) . . ? O2 C21 O1 125.4(3) . . ? O2 C21 C20 117.1(3) . . ? O1 C21 C20 117.5(3) . . ? O4 C22 O3 124.8(3) . . ? O4 C22 C17 119.2(3) . . ? O3 C22 C17 116.0(3) . . ? C24 C23 C28 121.0(4) . . ? C24 C23 C29 126.7(3) . . ? C28 C23 C29 112.2(3) . . ? C23 C24 C25 119.2(4) . . ? C23 C24 H24 120.4 . . ? C25 C24 H24 120.4 . . ? C24 C25 C26 120.2(4) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C27 C26 C25 120.0(4) . . ? C27 C26 H26 120.0 . . ? C25 C26 H26 120.0 . . ? C28 C27 C26 119.8(4) . . ? C28 C27 H27 120.1 . . ? C26 C27 H27 120.1 . . ? C27 C28 C23 119.8(4) . . ? C27 C28 C30 126.8(3) . . ? C23 C28 C30 113.5(3) . . ? C23 C29 C31 106.1(3) . . ? C23 C29 C37 105.6(3) . . ? C31 C29 C37 106.0(3) . . ? C23 C29 H29 112.8 . . ? C31 C29 H29 112.8 . . ? C37 C29 H29 112.8 . . ? C32 C30 C38 107.4(3) . . ? C32 C30 C28 106.9(3) . . ? C38 C30 C28 104.7(3) . . ? C32 C30 H30 112.4 . . ? C38 C30 H30 112.4 . . ? C28 C30 H30 112.4 . . ? C32 C31 C36 120.2(4) . . ? C32 C31 C29 112.8(3) . . ? C36 C31 C29 127.0(3) . . ? C31 C32 C33 119.6(4) . . ? C31 C32 C30 112.8(3) . . ? C33 C32 C30 127.6(4) . . ? C34 C33 C32 119.9(4) . . ? C34 C33 H33 120.0 . . ? C32 C33 H33 120.0 . . ? C35 C34 C33 121.0(4) . . ? C35 C34 H34 119.5 . . ? C33 C34 H34 119.5 . . ? C34 C35 C36 119.1(4) . . ? C34 C35 H35 120.5 . . ? C36 C35 H35 120.5 . . ? C31 C36 C35 120.1(4) . . ? C31 C36 H36 120.0 . . ? C35 C36 H36 120.0 . . ? C42 C37 C38 119.1(4) . . ? C42 C37 C29 128.2(3) . . ? C38 C37 C29 112.7(3) . . ? C39 C38 C37 121.3(4) . . ? C39 C38 C30 126.8(3) . . ? C37 C38 C30 111.7(3) . . ? C40 C39 C38 118.1(4) . . ? C40 C39 C44 117.5(4) . . ? C38 C39 C44 124.5(4) . . ? C41 C40 C39 121.3(4) . . ? C41 C40 H40 119.3 . . ? C39 C40 H40 119.3 . . ? C40 C41 C42 120.2(4) . . ? C40 C41 H41 119.9 . . ? C42 C41 H41 119.9 . . ? C37 C42 C41 119.9(3) . . ? C37 C42 C43 122.7(3) . . ? C41 C42 C43 117.3(3) . . ? O10 C43 O9 126.3(3) . . ? O10 C43 C42 119.9(3) . . ? O9 C43 C42 113.9(3) . . ? O16 C44 O17 123.2(4) . . ? O16 C44 C39 121.7(4) . . ? O17 C44 C39 115.0(4) . . ? C46 C45 C50 120.3(4) . . ? C46 C45 C51 125.6(3) . . ? C50 C45 C51 114.1(3) . . ? C47 C46 C45 117.9(4) . . ? C47 C46 H46 121.0 . . ? C45 C46 H46 121.0 . . ? C46 C47 C48 121.8(5) . . ? C46 C47 H47 119.1 . . ? C48 C47 H47 119.1 . . ? C49 C48 C47 120.0(4) . . ? C49 C48 H48 120.0 . . ? C47 C48 H48 120.0 . . ? C48 C49 C50 119.3(4) . . ? C48 C49 H49 120.4 . . ? C50 C49 H49 120.4 . . ? C49 C50 C45 120.6(4) . . ? C49 C50 C52 127.1(3) . . ? C45 C50 C52 112.3(3) . . ? C53 C51 C45 106.0(3) . . ? C53 C51 C59 107.8(3) . . ? C45 C51 C59 104.0(3) . . ? C53 C51 H51 112.8 . . ? C45 C51 H51 112.8 . . ? C59 C51 H51 112.8 . . ? C50 C52 C60 104.8(3) . . ? C50 C52 C58 105.1(3) . . ? C60 C52 C58 107.0(3) . . ? C50 C52 H52 113.1 . . ? C60 C52 H52 113.1 . . ? C58 C52 H52 113.1 . . ? C58 C53 C54 121.5(4) . . ? C58 C53 C51 111.6(3) . . ? C54 C53 C51 126.9(4) . . ? C53 C54 C55 118.9(4) . . ? C53 C54 H54 120.6 . . ? C55 C54 H54 120.6 . . ? C56 C55 C54 119.6(5) . . ? C56 C55 H55 120.2 . . ? C54 C55 H55 120.2 . . ? C55 C56 C57 121.2(5) . . ? C55 C56 H56 119.4 . . ? C57 C56 H56 119.4 . . ? C58 C57 C56 119.2(4) . . ? C58 C57 H57 120.4 . . ? C56 C57 H57 120.4 . . ? C57 C58 C53 119.6(4) . . ? C57 C58 C52 125.8(3) . . ? C53 C58 C52 114.6(3) . . ? C64 C59 C60 120.3(3) . . ? C64 C59 C51 126.5(3) . . ? C60 C59 C51 113.1(3) . . ? C61 C60 C59 120.2(3) . . ? C61 C60 C52 127.7(3) . . ? C59 C60 C52 112.1(3) . . ? C60 C61 C62 118.9(3) . . ? C60 C61 C66 122.1(3) . . ? C62 C61 C66 118.9(3) . . ? C63 C62 C61 120.8(3) . . ? C63 C62 H62 119.6 . . ? C61 C62 H62 119.6 . . ? C62 C63 C64 120.3(3) . . ? C62 C63 H63 119.9 . . ? C64 C63 H63 119.9 . . ? C59 C64 C63 119.4(3) . . ? C59 C64 C65 121.2(3) . . ? C63 C64 C65 119.4(3) . . ? O13 C65 O12 125.3(3) . . ? O13 C65 C64 120.6(3) . . ? O12 C65 C64 114.1(3) . . ? O14 C66 O15 125.2(3) . . ? O14 C66 C61 117.7(3) . . ? O15 C66 C61 117.2(3) . . ? C68 C67 C72 120.8(3) . . ? C68 C67 C73 127.4(3) . . ? C72 C67 C73 111.8(3) . . ? C67 C68 C69 118.8(4) . . ? C67 C68 H68 120.6 . . ? C69 C68 H68 120.6 . . ? C70 C69 C68 120.6(4) . . ? C70 C69 H69 119.7 . . ? C68 C69 H69 119.7 . . ? C69 C70 C71 121.5(4) . . ? C69 C70 H70 119.2 . . ? C71 C70 H70 119.2 . . ? C72 C71 C70 118.5(4) . . ? C72 C71 H71 120.7 . . ? C70 C71 H71 120.7 . . ? C71 C72 C67 119.7(3) . . ? C71 C72 C74 126.0(3) . . ? C67 C72 C74 114.3(3) . . ? C67 C73 C82 106.0(3) . . ? C67 C73 C75 105.7(3) . . ? C82 C73 C75 105.1(3) . . ? C67 C73 H73 113.1 . . ? C82 C73 H73 113.1 . . ? C75 C73 H73 113.1 . . ? C76 C74 C72 106.3(3) . . ? C76 C74 C83 104.6(3) . . ? C72 C74 C83 105.3(3) . . ? C76 C74 H74 113.3 . . ? C72 C74 H74 113.3 . . ? C83 C74 H74 113.3 . . ? C80 C75 C76 118.9(3) . . ? C80 C75 C73 126.6(3) . . ? C76 C75 C73 114.5(3) . . ? C75 C76 C77 122.4(3) . . ? C75 C76 C74 111.9(3) . . ? C77 C76 C74 125.7(3) . . ? C78 C77 C76 118.1(4) . . ? C78 C77 H77 120.9 . . ? C76 C77 H77 120.9 . . ? C77 C78 C79 120.0(4) . . ? C77 C78 H78 120.0 . . ? C79 C78 H78 120.0 . . ? C78 C79 C80 121.5(4) . . ? C78 C79 H79 119.3 . . ? C80 C79 H79 119.3 . . ? C75 C80 C79 119.1(4) . . ? C75 C80 H80 120.5 . . ? C79 C80 H80 120.5 . . ? C86 C81 C82 118.2(3) . . ? C86 C81 C87 117.4(3) . . ? C82 C81 C87 124.4(3) . . ? C81 C82 C83 120.5(3) . . ? C81 C82 C73 127.4(3) . . ? C83 C82 C73 112.1(3) . . ? C84 C83 C82 120.7(3) . . ? C84 C83 C74 124.9(3) . . ? C82 C83 C74 114.3(3) . . ? C83 C84 C85 119.4(3) . . ? C83 C84 C88 121.5(3) . . ? C85 C84 C88 119.0(3) . . ? C84 C85 C86 120.0(3) . . ? C84 C85 H85 120.0 . . ? C86 C85 H85 120.0 . . ? C81 C86 C85 121.1(3) . . ? C81 C86 H86 119.4 . . ? C85 C86 H86 119.4 . . ? O21 C87 O20 123.4(3) . . ? O21 C87 C81 122.0(3) . . ? O20 C87 C81 114.7(3) . . ? O6 C88 O32 126.6(3) . 2_565 ? O6 C88 C84 116.6(3) . . ? O32 C88 C84 116.9(3) 2_565 . ? C90 C89 C94 120.3(3) . 1_666 ? C90 C89 C95 126.5(3) . . ? C94 C89 C95 113.1(3) 1_666 . ? C89 C90 C91 118.3(3) . . ? C89 C90 H90 120.9 . . ? C91 C90 H90 120.9 . . ? C92 C91 C90 121.5(3) . . ? C92 C91 H91 119.2 . . ? C90 C91 H91 119.2 . . ? C91 C92 C93 120.4(3) . . ? C91 C92 H92 119.8 . . ? C93 C92 H92 119.8 . . ? C94 C93 C92 118.3(3) 1_666 . ? C94 C93 H93 120.9 1_666 . ? C92 C93 H93 120.9 . . ? C93 C94 C89 121.2(3) 1_444 1_444 ? C93 C94 C96 125.8(3) 1_444 . ? C89 C94 C96 113.0(3) 1_444 . ? C103 C95 C97 106.6(3) . . ? C103 C95 C89 106.1(2) . . ? C97 C95 C89 104.4(3) . . ? C103 C95 H95 113.0 . . ? C97 C95 H95 113.0 . . ? C89 C95 H95 113.0 . . ? C102 C96 C94 104.4(3) . . ? C102 C96 C104 106.5(3) . . ? C94 C96 C104 104.6(3) . . ? C102 C96 H96 113.5 . . ? C94 C96 H96 113.5 . . ? C104 C96 H96 113.5 . . ? C98 C97 C102 120.9(4) . 1_666 ? C98 C97 C95 124.9(4) . . ? C102 C97 C95 114.2(3) 1_666 . ? C97 C98 C99 117.4(6) . . ? C97 C98 H98 121.3 . . ? C99 C98 H98 121.3 . . ? C100 C99 C98 122.0(5) . . ? C100 C99 H99 119.0 . . ? C98 C99 H99 119.0 . . ? C101 C100 C99 119.7(6) . . ? C101 C100 H100 120.1 . . ? C99 C100 H100 120.1 . . ? C100 C101 C102 118.4(6) . 1_666 ? C100 C101 H101 120.8 . . ? C102 C101 H101 120.8 1_666 . ? C97 C102 C101 121.6(4) 1_444 1_444 ? C97 C102 C96 113.6(3) 1_444 . ? C101 C102 C96 124.7(4) 1_444 . ? C108 C103 C104 121.1(3) . 1_666 ? C108 C103 C95 126.7(3) . . ? C104 C103 C95 112.1(3) 1_666 . ? C105 C104 C103 118.9(3) . 1_444 ? C105 C104 C96 127.7(3) . . ? C103 C104 C96 113.3(3) 1_444 . ? C104 C105 C106 119.4(3) . . ? C104 C105 C110 122.0(3) . . ? C106 C105 C110 118.6(3) . . ? C107 C106 C105 122.3(3) . . ? C107 C106 H106 118.9 . . ? C105 C106 H106 118.9 . . ? C106 C107 C108 118.5(3) . 1_444 ? C106 C107 H107 120.7 . . ? C108 C107 H107 120.7 1_444 . ? C103 C108 C107 119.6(3) . 1_666 ? C103 C108 C109 123.8(3) . . ? C107 C108 C109 116.6(3) 1_666 . ? O23 C109 O24 126.2(3) . 2_676 ? O23 C109 C108 115.4(3) . . ? O24 C109 C108 118.4(3) 2_676 . ? O19 C110 O22 125.5(3) . 2_475 ? O19 C110 C105 116.6(3) . . ? O22 C110 C105 118.0(3) 2_475 . ? C116 C111 C112 121.4(4) . . ? C116 C111 C117 111.4(3) . . ? C112 C111 C117 127.2(4) . . ? C113 C112 C111 119.5(4) . . ? C113 C112 H112 120.3 . . ? C111 C112 H112 120.3 . . ? C114 C113 C112 119.5(5) . . ? C114 C113 H113 120.3 . . ? C112 C113 H113 120.3 . . ? C113 C114 C115 121.5(4) . . ? C113 C114 H114 119.3 . . ? C115 C114 H114 119.3 . . ? C116 C115 C114 119.4(4) . . ? C116 C115 H115 120.3 . . ? C114 C115 H115 120.3 . . ? C115 C116 C111 118.8(4) . . ? C115 C116 C118 127.4(4) . . ? C111 C116 C118 113.8(3) . . ? C119 C117 C111 106.3(3) . . ? C119 C117 C125 105.7(3) . . ? C111 C117 C125 106.1(3) . . ? C119 C117 H117 112.7 . . ? C111 C117 H117 112.7 . . ? C125 C117 H117 112.7 . . ? C120 C118 C126 105.8(3) . . ? C120 C118 C116 106.8(3) . . ? C126 C118 C116 106.0(3) . . ? C120 C118 H118 112.6 . . ? C126 C118 H118 112.6 . . ? C116 C118 H118 112.6 . . ? C124 C119 C120 119.6(4) . . ? C124 C119 C117 125.8(4) . . ? C120 C119 C117 114.5(3) . . ? C121 C120 C119 120.8(4) . . ? C121 C120 C118 127.5(4) . . ? C119 C120 C118 111.7(4) . . ? C122 C121 C120 118.6(5) . . ? C122 C121 H121 120.7 . . ? C120 C121 H121 120.7 . . ? C121 C122 C123 121.1(5) . . ? C121 C122 H122 119.5 . . ? C123 C122 H122 119.5 . . ? C124 C123 C122 121.2(5) . . ? C124 C123 H123 119.4 . . ? C122 C123 H123 119.4 . . ? C123 C124 C119 118.7(5) . . ? C123 C124 H124 120.6 . . ? C119 C124 H124 120.6 . . ? C130 C125 C126 121.0(3) . . ? C130 C125 C117 126.8(3) . . ? C126 C125 C117 112.3(3) . . ? C127 C126 C125 120.0(3) . . ? C127 C126 C118 127.7(3) . . ? C125 C126 C118 112.3(3) . . ? C126 C127 C128 118.9(3) . . ? C126 C127 C132 123.8(3) . . ? C128 C127 C132 117.3(3) . . ? C129 C128 C127 120.3(3) . . ? C129 C128 H128 119.8 . . ? C127 C128 H128 119.8 . . ? C128 C129 C130 121.3(3) . . ? C128 C129 H129 119.3 . . ? C130 C129 H129 119.3 . . ? C125 C130 C129 118.5(3) . . ? C125 C130 C131 123.8(3) . . ? C129 C130 C131 117.7(3) . . ? O30 C131 O31 125.1(3) . . ? O30 C131 C130 120.5(3) . . ? O31 C131 C130 114.5(3) . . ? O27 C132 O25 125.5(3) . . ? O27 C132 C127 118.1(3) . . ? O25 C132 C127 116.4(3) . . ? O34 C136 N2 124.2(5) . . ? O34 C136 H136 117.9 . . ? N2 C136 H136 117.9 . . ? N2 C138 H13A 109.5 . . ? N2 C138 H13B 109.5 . . ? H13A C138 H13B 109.5 . . ? N2 C138 H13C 109.5 . . ? H13A C138 H13C 109.5 . . ? H13B C138 H13C 109.5 . . ? N2 C137 H13D 109.5 . . ? N2 C137 H13E 109.5 . . ? H13D C137 H13E 109.5 . . ? N2 C137 H13F 109.5 . . ? H13D C137 H13F 109.5 . . ? H13E C137 H13F 109.5 . . ? O33 C133 N1 124.2(4) . . ? O33 C133 H133 117.9 . . ? N1 C133 H133 117.9 . . ? N1 C134 H13G 109.5 . . ? N1 C134 H13H 109.5 . . ? H13G C134 H13H 109.5 . . ? N1 C134 H13I 109.5 . . ? H13G C134 H13I 109.5 . . ? H13H C134 H13I 109.5 . . ? N1 C135 H13J 109.5 . . ? N1 C135 H13K 109.5 . . ? H13J C135 H13K 109.5 . . ? N1 C135 H13L 109.5 . . ? H13J C135 H13L 109.5 . . ? H13K C135 H13L 109.5 . . ? C133 N1 C134 121.1(4) . . ? C133 N1 C135 120.2(5) . . ? C134 N1 C135 118.6(5) . . ? C136 N2 C137 121.7(5) . . ? C136 N2 C138 123.5(5) . . ? C137 N2 C138 114.7(5) . . ? C21 O1 Zn1 128.1(2) . . ? C21 O2 Zn2 125.8(2) . . ? C22 O3 Zn4 121.8(2) . . ? C22 O4 Zn3 136.9(2) . . ? Zn1 O5 Zn2 115.65(11) . 2_565 ? Zn1 O5 Zn2 106.04(9) . . ? Zn2 O5 Zn2 97.75(9) 2_565 . ? Zn1 O5 H5 125(4) . . ? Zn2 O5 H5 99(4) 2_565 . ? Zn2 O5 H5 110(4) . . ? C88 O6 Zn2 136.2(2) . . ? Zn2 O7 H7A 111.5 . . ? Zn2 O7 H7B 111.3 . . ? H7A O7 H7B 107.4 . . ? Zn4 O8 Zn3 104.08(10) . . ? Zn4 O8 Zn3 129.96(10) . 2_576 ? Zn3 O8 Zn3 98.88(8) . 2_576 ? Zn4 O8 H8A 107.3 . . ? Zn3 O8 H8A 107.3 . . ? Zn3 O8 H8A 107.3 2_576 . ? C43 O9 Zn4 124.7(2) . . ? C43 O10 Zn3 136.1(2) . . ? Zn3 O11 H11A 110.0 . . ? Zn3 O11 H11B 110.4 . . ? H11A O11 H11B 108.6 . . ? C65 O12 Zn4 117.3(2) . . ? C66 O14 Zn5 119.8(2) . . ? C66 O15 Zn6 139.6(2) . . ? C44 O17 Zn7 115.9(3) . . ? Zn6 O18 Zn5 104.91(10) 2_475 2_475 ? Zn6 O18 Zn5 110.40(10) 2_475 . ? Zn5 O18 Zn5 101.16(9) 2_475 . ? Zn6 O18 H18A 122(5) 2_475 . ? Zn5 O18 H18A 112(5) 2_475 . ? Zn5 O18 H18A 104(5) . . ? C110 O19 Zn5 137.2(2) . . ? C87 O20 Zn6 107.6(2) . 1_545 ? C110 O22 Zn6 128.4(2) 2_475 . ? C109 O23 Zn7 125.6(2) . . ? C109 O24 Zn8 133.4(2) 2_676 . ? Zn7 O26 Zn8 107.71(12) . 2_676 ? Zn7 O26 Zn8 116.05(12) . 1_565 ? Zn8 O26 Zn8 98.15(13) 2_676 1_565 ? Zn7 O26 H26A 102(5) . . ? Zn8 O26 H26A 121(5) 2_676 . ? Zn8 O26 H26A 113(5) 1_565 . ? C132 O25 Zn7 126.0(2) . 1_545 ? C132 O27 Zn8 137.1(2) . . ? Zn8 O28 H28A 126.1 . . ? Zn8 O28 H28B 126.2 . . ? H28A O28 H28B 107.7 . . ? C131 O31 Zn1 115.5(2) . . ? C88 O32 Zn1 128.0(2) 2_565 . ? C136 O34 Zn5 135.0(3) . . ? C133 O33 Zn2 132.2(3) . . ? O5 Zn1 O31 116.11(10) . . ? O5 Zn1 O32 109.77(9) . . ? O31 Zn1 O32 112.75(11) . . ? O5 Zn1 O1 108.35(10) . . ? O31 Zn1 O1 96.87(11) . . ? O32 Zn1 O1 112.37(11) . . ? O5 Zn2 O2 170.15(9) 2_565 . ? O5 Zn2 O6 96.53(9) 2_565 . ? O2 Zn2 O6 90.84(10) . . ? O5 Zn2 O7 97.12(9) 2_565 . ? O2 Zn2 O7 89.35(10) . . ? O6 Zn2 O7 90.23(10) . . ? O5 Zn2 O33 87.66(9) 2_565 . ? O2 Zn2 O33 84.99(10) . . ? O6 Zn2 O33 175.81(10) . . ? O7 Zn2 O33 89.35(10) . . ? O5 Zn2 O5 82.25(9) 2_565 . ? O2 Zn2 O5 91.75(9) . . ? O6 Zn2 O5 86.28(9) . . ? O7 Zn2 O5 176.35(9) . . ? O33 Zn2 O5 94.21(9) . . ? O5 Zn2 Zn2 41.98(6) 2_565 2_565 ? O2 Zn2 Zn2 131.55(7) . 2_565 ? O6 Zn2 Zn2 91.74(7) . 2_565 ? O7 Zn2 Zn2 138.99(7) . 2_565 ? O33 Zn2 Zn2 91.32(7) . 2_565 ? O5 Zn2 Zn2 40.27(6) . 2_565 ? O11 Zn3 O4 89.55(9) . . ? O11 Zn3 O8 175.25(9) . . ? O4 Zn3 O8 95.12(9) . . ? O11 Zn3 O10 88.75(10) . . ? O4 Zn3 O10 91.15(10) . . ? O8 Zn3 O10 91.99(9) . . ? O11 Zn3 O8 94.27(9) . 2_576 ? O4 Zn3 O8 174.60(9) . 2_576 ? O8 Zn3 O8 81.12(8) . 2_576 ? O10 Zn3 O8 85.13(9) . 2_576 ? O11 Zn3 O35 86.11(10) . . ? O4 Zn3 O35 90.04(11) . . ? O8 Zn3 O35 93.03(9) . . ? O10 Zn3 O35 174.71(9) . . ? O8 Zn3 O35 94.01(10) 2_576 . ? O12 Zn4 O9 104.13(12) . . ? O12 Zn4 O8 129.51(11) . . ? O9 Zn4 O8 107.19(10) . . ? O12 Zn4 O3 101.97(11) . . ? O9 Zn4 O3 109.56(12) . . ? O8 Zn4 O3 103.52(10) . . ? O19 Zn5 O14 104.84(10) . . ? O19 Zn5 O18 139.65(10) . 2_475 ? O14 Zn5 O18 115.51(9) . 2_475 ? O19 Zn5 O34 88.82(11) . . ? O14 Zn5 O34 97.32(10) . . ? O18 Zn5 O34 85.68(10) 2_475 . ? O19 Zn5 O18 100.09(9) . . ? O14 Zn5 O18 93.35(9) . . ? O18 Zn5 O18 78.84(9) 2_475 . ? O34 Zn5 O18 163.90(10) . . ? O19 Zn5 Zn6 162.68(8) . . ? O14 Zn5 Zn6 82.53(6) . . ? O18 Zn5 Zn6 36.23(6) 2_475 . ? O34 Zn5 Zn6 74.56(7) . . ? O18 Zn5 Zn6 95.02(6) . . ? O18 Zn6 O20 126.90(10) 2_475 1_565 ? O18 Zn6 O15 102.83(9) 2_475 . ? O20 Zn6 O15 104.92(11) 1_565 . ? O18 Zn6 O22 110.02(9) 2_475 . ? O20 Zn6 O22 111.19(10) 1_565 . ? O15 Zn6 O22 95.60(10) . . ? O18 Zn6 Zn5 38.86(6) 2_475 . ? O20 Zn6 Zn5 117.15(8) 1_565 . ? O15 Zn6 Zn5 69.55(7) . . ? O22 Zn6 Zn5 131.54(7) . . ? O17 Zn7 O26 120.98(14) . . ? O17 Zn7 O23 113.11(14) . . ? O26 Zn7 O23 108.00(10) . . ? O17 Zn7 O25 102.98(14) . 1_565 ? O26 Zn7 O25 103.59(12) . 1_565 ? O23 Zn7 O25 106.71(11) . 1_565 ? O29A Zn8 O27 132.2(3) . . ? O29A Zn8 O26 132.1(3) . 2_676 ? O27 Zn8 O26 95.67(11) . 2_676 ? O29A Zn8 O24 87.6(2) . . ? O27 Zn8 O24 93.65(10) . . ? O26 Zn8 O24 91.99(11) 2_676 . ? O29A Zn8 O26 89.9(2) . 1_545 ? O27 Zn8 O26 95.78(10) . 1_545 ? O26 Zn8 O26 81.85(13) 2_676 1_545 ? O24 Zn8 O26 169.19(10) . 1_545 ? O27 Zn8 O29B 163.3(2) . . ? O26 Zn8 O29B 100.7(2) 2_676 . ? O24 Zn8 O29B 89.12(17) . . ? O26 Zn8 O29B 83.35(16) 1_545 . ? O27 Zn8 O28 81.1(2) . . ? O26 Zn8 O28 176.6(2) 2_676 . ? O24 Zn8 O28 89.4(2) . . ? O26 Zn8 O28 97.2(2) 1_545 . ? O29B Zn8 O28 82.5(3) . . ? O29A Zn8 Zn8 116.1(2) . 2_666 ? O27 Zn8 Zn8 97.59(8) . 2_666 ? O26 Zn8 Zn8 41.12(7) 2_676 2_666 ? O24 Zn8 Zn8 132.49(8) . 2_666 ? O26 Zn8 Zn8 40.73(9) 1_545 2_666 ? O29B Zn8 Zn8 92.59(16) . 2_666 ? O28 Zn8 Zn8 137.88(19) . 2_666 ? O35 C139 N3 123.9(5) . . ? O35 C139 H139 118.1 . . ? N3 C139 H139 118.1 . . ? N3 C140 H14A 109.5 . . ? N3 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? N3 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? N3 C141 H14D 109.5 . . ? N3 C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? N3 C141 H14F 109.5 . . ? H14D C141 H14F 109.5 . . ? H14E C141 H14F 109.5 . . ? C139 N3 C140 121.0(4) . . ? C139 N3 C141 119.0(5) . . ? C140 N3 C141 119.6(4) . . ? C139 O35 Zn3 117.7(3) . . ? O36 C142 N4 126.7(10) . . ? O36 C142 H142 116.7 . . ? N4 C142 H142 116.7 . . ? C142 N4 C144 121.6(8) . . ? C142 N4 C143 120.0(7) . . ? C144 N4 C143 118.3(8) . . ? N4 C143 H14P 109.5 . . ? N4 C143 H14Q 109.5 . . ? H14P C143 H14Q 109.5 . . ? N4 C143 H14R 109.5 . . ? H14P C143 H14R 109.5 . . ? H14Q C143 H14R 109.5 . . ? N4 C144 H14S 109.5 . . ? N4 C144 H14T 109.5 . . ? H14S C144 H14T 109.5 . . ? N4 C144 H14U 109.5 . . ? H14S C144 H14U 109.5 . . ? H14T C144 H14U 109.5 . . ? O37 C145 N5 126.5(5) . . ? O37 C145 H145 116.8 . . ? N5 C145 H145 116.8 . . ? C145 N5 C147 122.6(5) . . ? C145 N5 C146 119.7(5) . . ? C147 N5 C146 117.3(5) . . ? N5 C146 H14J 109.5 . . ? N5 C146 H14K 109.5 . . ? H14J C146 H14K 109.5 . . ? N5 C146 H14L 109.5 . . ? H14J C146 H14L 109.5 . . ? H14K C146 H14L 109.5 . . ? N5 C147 H14M 109.5 . . ? N5 C147 H14N 109.5 . . ? H14M C147 H14N 109.5 . . ? N5 C147 H14O 109.5 . . ? H14M C147 H14O 109.5 . . ? H14N C147 H14O 109.5 . . ? O38 C148 N6 122.1(4) . . ? O38 C148 H148 119.0 . . ? N6 C148 H148 119.0 . . ? C148 N6 C150 126.3(5) . . ? C148 N6 C149 121.0(4) . . ? C150 N6 C149 112.6(5) . . ? N6 C149 H14G 109.5 . . ? N6 C149 H14H 109.5 . . ? H14G C149 H14H 109.5 . . ? N6 C149 H14I 109.5 . . ? H14G C149 H14I 109.5 . . ? H14H C149 H14I 109.5 . . ? N6 C150 H15G 109.5 . . ? N6 C150 H15H 109.5 . . ? H15G C150 H15H 109.5 . . ? N6 C150 H15I 109.5 . . ? H15G C150 H15I 109.5 . . ? H15H C150 H15I 109.5 . . ? O41 C157 N9 124.9(14) . . ? O41 C157 H157 117.5 . . ? N9 C157 H157 117.6 . . ? C157 N9 C158 124.8(13) . . ? C157 N9 C159 121.0(14) . . ? C158 N9 C159 114.0(12) . . ? N9 C158 H15A 109.4 . . ? N9 C158 H15B 109.5 . . ? H15A C158 H15B 109.5 . . ? N9 C158 H15C 109.6 . . ? H15A C158 H15C 109.5 . . ? H15B C158 H15C 109.5 . . ? N9 C159 H15D 109.5 . . ? N9 C159 H15E 109.6 . . ? H15D C159 H15E 109.5 . . ? N9 C159 H15F 109.3 . . ? H15D C159 H15F 109.5 . . ? H15E C159 H15F 109.5 . . ? O43 C163 N11 120.8(13) . . ? O43 C163 H163 119.6 . . ? N11 C163 H163 119.6 . . ? C163 N11 C165 120.9(10) . . ? C163 N11 C164 125.0(12) . . ? C165 N11 C164 113.9(11) . . ? N11 C164 H16G 109.5 . . ? N11 C164 H16H 109.5 . . ? H16G C164 H16H 109.5 . . ? N11 C164 H16I 109.5 . . ? H16G C164 H16I 109.5 . . ? H16H C164 H16I 109.5 . . ? N11 C165 H16J 109.5 . . ? N11 C165 H16K 109.5 . . ? H16J C165 H16K 109.5 . . ? N11 C165 H16L 109.5 . . ? H16J C165 H16L 109.5 . . ? H16K C165 H16L 109.5 . . ? O44 C166 N12 119.2(14) . . ? O44 C166 H166 120.4 . . ? N12 C166 H166 120.4 . . ? C166 N12 C168 125.7(18) . . ? C166 N12 C167 116.3(15) . . ? C168 N12 C167 117.3(16) . . ? N12 C167 H16A 109.5 . . ? N12 C167 H16B 109.5 . . ? H16A C167 H16B 109.5 . . ? N12 C167 H16C 109.5 . . ? H16A C167 H16C 109.5 . . ? H16B C167 H16C 109.5 . . ? N12 C168 H16D 109.5 . . ? N12 C168 H16E 109.5 . . ? H16D C168 H16E 109.5 . . ? N12 C168 H16F 109.5 . . ? H16D C168 H16F 109.5 . . ? H16E C168 H16F 109.5 . . ? O45 C169 N13 125(2) . . ? O45 C169 H169 117.5 . . ? N13 C169 H169 117.5 . . ? C169 N13 C171 122.9(18) . . ? C169 N13 C170 126.9(18) . . ? C171 N13 C170 110.2(17) . . ? N13 C170 H17J 109.5 . . ? N13 C170 H17K 109.5 . . ? H17J C170 H17K 109.5 . . ? N13 C170 H17L 109.5 . . ? H17J C170 H17L 109.5 . . ? H17K C170 H17L 109.5 . . ? N13 C171 H17M 109.5 . . ? N13 C171 H17N 109.5 . . ? H17M C171 H17N 109.5 . . ? N13 C171 H17O 109.5 . . ? H17M C171 H17O 109.5 . . ? H17N C171 H17O 109.5 . . ? O46 C172 N14 119.6(18) . . ? O46 C172 H172 120.2 . . ? N14 C172 H172 120.2 . . ? C172 N14 C174 118.3(15) . . ? C172 N14 C173 128.7(16) . . ? C174 N14 C173 110.3(15) . . ? N14 C173 H17D 109.5 . . ? N14 C173 H17E 109.5 . . ? H17D C173 H17E 109.5 . . ? N14 C173 H17F 109.5 . . ? H17D C173 H17F 109.5 . . ? H17E C173 H17F 109.5 . . ? N14 C174 H17G 109.5 . . ? N14 C174 H17H 109.5 . . ? H17G C174 H17H 109.5 . . ? N14 C174 H17I 109.5 . . ? H17G C174 H17I 109.5 . . ? H17H C174 H17I 109.5 . . ? O47 C175 N15 140(3) . . ? C175 N15 C177 126(2) . . ? C175 N15 C176 119.8(19) . . ? C177 N15 C176 108.7(18) . . ? N15 C176 H17P 109.5 . . ? N15 C176 H17Q 109.5 . . ? H17P C176 H17Q 109.5 . . ? N15 C176 H17R 109.4 . . ? H17P C176 H17R 109.5 . . ? H17Q C176 H17R 109.5 . . ? N15 C177 H17S 109.4 . . ? N15 C177 H17T 109.5 . . ? H17S C177 H17T 109.5 . . ? N15 C177 H17U 109.5 . . ? H17S C177 H17U 109.5 . . ? H17T C177 H17U 109.5 . . ? O48 C178 N16 124.2(8) . . ? O48 C178 H178 117.9 . . ? N16 C178 H178 117.9 . . ? C178 N16 C180 118.8(9) . . ? C178 N16 C179 126.5(8) . . ? C180 N16 C179 114.3(7) . . ? N16 C179 H17A 109.5 . . ? N16 C179 H17B 109.5 . . ? H17A C179 H17B 109.5 . . ? N16 C179 H17C 109.5 . . ? H17A C179 H17C 109.5 . . ? H17B C179 H17C 109.5 . . ? N16 C180 H18T 109.5 . . ? N16 C180 H18U 109.5 . . ? H18T C180 H18U 109.5 . . ? N16 C180 H18V 109.5 . . ? H18T C180 H18V 109.5 . . ? H18U C180 H18V 109.5 . . ? O49 C181 N17 122.4(9) . . ? O49 C181 H181 118.8 . . ? N17 C181 H181 118.8 . . ? C181 N17 C182 125.2(8) . . ? N17 C182 H18N 109.5 . . ? N17 C182 H18O 109.5 . . ? H18N C182 H18O 109.5 . . ? N17 C182 H18P 109.5 . . ? H18N C182 H18P 109.5 . . ? H18O C182 H18P 109.5 . . ? O50 C184 N18 123.6(10) . . ? O50 C184 H184 118.2 . . ? N18 C184 H184 118.2 . . ? C184 N18 C186 124.3(9) . . ? C184 N18 C185 121.6(8) . . ? C186 N18 C185 114.1(8) . . ? N18 C185 H18H 109.5 . . ? N18 C185 H18I 109.5 . . ? H18H C185 H18I 109.5 . . ? N18 C185 H18J 109.5 . . ? H18H C185 H18J 109.5 . . ? H18I C185 H18J 109.5 . . ? N18 C186 H18K 109.5 . . ? N18 C186 H18L 109.5 . . ? H18K C186 H18L 109.5 . . ? N18 C186 H18M 109.5 . . ? H18K C186 H18M 109.5 . . ? H18L C186 H18M 109.5 . . ? Zn8 O29B H29A 109.5 . . ? Zn8 O29B H29B 109.1 . . ? H29A O29B H29B 109.4 . . ? Zn8 O29A H29C 110.4 . . ? Zn8 O29A H29D 109.6 . . ? H29C O29A H29D 108.7 . . ? O52 C190 N20 126.6(19) . . ? O52 C190 H1G 116.7 . . ? N20 C190 H1G 116.7 . . ? C191 N20 C190 118.2(14) . . ? C191 N20 C192 121.6(15) . . ? C190 N20 C192 120.0(13) . . ? N20 C191 H1HA 109.5 . . ? N20 C191 H1HB 109.5 . . ? H1HA C191 H1HB 109.5 . . ? N20 C191 H1HC 109.5 . . ? H1HA C191 H1HC 109.5 . . ? H1HB C191 H1HC 109.5 . . ? N20 C192 H1IA 109.5 . . ? N20 C192 H1IB 109.5 . . ? H1IA C192 H1IB 109.5 . . ? N20 C192 H1IC 109.5 . . ? H1IA C192 H1IC 109.5 . . ? H1IB C192 H1IC 109.5 . . ? O40 C154 N8 126.0 . . ? O40 C154 H1M 117.0 . . ? N8 C154 H1M 117.0 . . ? C154 N8 C156 121.8 . . ? C154 N8 C155 120.5 . . ? C156 N8 C155 117.7 . . ? N8 C155 H1NA 109.5 . . ? N8 C155 H1NB 109.5 . . ? H1NA C155 H1NB 109.5 . . ? N8 C155 H1NC 109.5 . . ? H1NA C155 H1NC 109.5 . . ? H1NB C155 H1NC 109.5 . . ? N8 C156 H1OA 109.5 . . ? N8 C156 H1OB 109.5 . . ? H1OA C156 H1OB 109.5 . . ? N8 C156 H1OC 109.5 . . ? H1OA C156 H1OC 109.5 . . ? H1OB C156 H1OC 109.5 . . ? O42 C160 N10 126.0 . . ? O42 C160 H1A 117.0 . . ? N10 C160 H1A 117.0 . . ? C160 N10 C162 121.8 . . ? C160 N10 C161 120.5 . . ? C162 N10 C161 117.7 . . ? N10 C162 H1CA 109.5 . . ? N10 C162 H1CB 109.5 . . ? H1CA C162 H1CB 109.5 . . ? N10 C162 H1CC 109.5 . . ? H1CA C162 H1CC 109.5 . . ? H1CB C162 H1CC 109.5 . . ? O39 C151 N7 125.9 . . ? O39 C151 H1D 117.0 . . ? N7 C151 H1D 117.0 . . ? C151 N7 C153 121.8 . . ? C151 N7 C152 120.6 . . ? C153 N7 C152 117.7 . . ? N7 C152 H1EA 109.5 . . ? N7 C152 H1EB 109.5 . . ? H1EA C152 H1EB 109.5 . . ? N7 C152 H1EC 109.5 . . ? H1EA C152 H1EC 109.5 . . ? H1EB C152 H1EC 109.5 . . ? N7 C153 H1FA 109.5 . . ? N7 C153 H1FB 109.5 . . ? H1FA C153 H1FB 109.5 . . ? N7 C153 H1FC 109.5 . . ? H1FA C153 H1FC 109.5 . . ? H1FB C153 H1FC 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 C6 C1 C2 C3 -1.1(11) . . . . ? C1 C2 C3 C4 1.7(12) . . . . ? C2 C3 C4 C5 -1.2(10) . . . . ? C3 C4 C5 C6 0.2(8) . . . . ? C3 C4 C5 C8 179.3(5) . . . . ? C2 C1 C6 C5 0.0(9) . . . . ? C2 C1 C6 C7 179.5(6) . . . . ? C4 C5 C6 C1 0.5(7) . . . . ? C8 C5 C6 C1 -178.8(5) . . . . ? C4 C5 C6 C7 -179.1(4) . . . . ? C8 C5 C6 C7 1.6(6) . . . . ? C1 C6 C7 C9 -124.8(5) . . . . ? C5 C6 C7 C9 54.7(5) . . . . ? C1 C6 C7 C15 123.7(5) . . . . ? C5 C6 C7 C15 -56.8(5) . . . . ? C4 C5 C8 C16 -124.0(5) . . . . ? C6 C5 C8 C16 55.3(5) . . . . ? C4 C5 C8 C14 125.4(5) . . . . ? C6 C5 C8 C14 -55.4(5) . . . . ? C6 C7 C9 C10 126.4(5) . . . . ? C15 C7 C9 C10 -121.7(5) . . . . ? C6 C7 C9 C14 -55.0(4) . . . . ? C15 C7 C9 C14 56.8(4) . . . . ? C14 C9 C10 C11 0.8(8) . . . . ? C7 C9 C10 C11 179.3(5) . . . . ? C9 C10 C11 C12 0.8(9) . . . . ? C10 C11 C12 C13 -2.3(10) . . . . ? C11 C12 C13 C14 2.1(10) . . . . ? C12 C13 C14 C9 -0.5(8) . . . . ? C12 C13 C14 C8 179.8(5) . . . . ? C10 C9 C14 C13 -1.0(7) . . . . ? C7 C9 C14 C13 -179.6(4) . . . . ? C10 C9 C14 C8 178.8(4) . . . . ? C7 C9 C14 C8 0.1(5) . . . . ? C5 C8 C14 C13 -125.4(5) . . . . ? C16 C8 C14 C13 123.2(5) . . . . ? C5 C8 C14 C9 54.9(4) . . . . ? C16 C8 C14 C9 -56.5(5) . . . . ? C9 C7 C15 C20 119.9(4) . . . . ? C6 C7 C15 C20 -126.4(4) . . . . ? C9 C7 C15 C16 -58.5(4) . . . . ? C6 C7 C15 C16 55.2(5) . . . . ? C20 C15 C16 C17 0.1(6) . . . . ? C7 C15 C16 C17 178.6(4) . . . . ? C20 C15 C16 C8 -177.2(4) . . . . ? C7 C15 C16 C8 1.4(5) . . . . ? C5 C8 C16 C17 126.0(4) . . . . ? C14 C8 C16 C17 -122.1(4) . . . . ? C5 C8 C16 C15 -56.9(4) . . . . ? C14 C8 C16 C15 55.0(4) . . . . ? C15 C16 C17 C18 -0.7(6) . . . . ? C8 C16 C17 C18 176.2(4) . . . . ? C15 C16 C17 C22 177.5(4) . . . . ? C8 C16 C17 C22 -5.6(6) . . . . ? C16 C17 C18 C19 1.5(6) . . . . ? C22 C17 C18 C19 -176.8(3) . . . . ? C17 C18 C19 C20 -1.7(6) . . . . ? C16 C15 C20 C19 -0.2(6) . . . . ? C7 C15 C20 C19 -178.6(4) . . . . ? C16 C15 C20 C21 177.0(4) . . . . ? C7 C15 C20 C21 -1.3(6) . . . . ? C18 C19 C20 C15 1.0(6) . . . . ? C18 C19 C20 C21 -176.4(3) . . . . ? C15 C20 C21 O2 166.1(4) . . . . ? C19 C20 C21 O2 -16.6(5) . . . . ? C15 C20 C21 O1 -13.2(5) . . . . ? C19 C20 C21 O1 164.1(3) . . . . ? C16 C17 C22 O4 -28.8(6) . . . . ? C18 C17 C22 O4 149.4(4) . . . . ? C16 C17 C22 O3 153.1(4) . . . . ? C18 C17 C22 O3 -28.6(5) . . . . ? C28 C23 C24 C25 0.5(6) . . . . ? C29 C23 C24 C25 178.9(4) . . . . ? C23 C24 C25 C26 -1.3(7) . . . . ? C24 C25 C26 C27 1.4(8) . . . . ? C25 C26 C27 C28 -0.6(8) . . . . ? C26 C27 C28 C23 -0.2(7) . . . . ? C26 C27 C28 C30 -179.1(4) . . . . ? C24 C23 C28 C27 0.2(6) . . . . ? C29 C23 C28 C27 -178.4(4) . . . . ? C24 C23 C28 C30 179.4(4) . . . . ? C29 C23 C28 C30 0.7(5) . . . . ? C24 C23 C29 C31 125.1(4) . . . . ? C28 C23 C29 C31 -56.4(4) . . . . ? C24 C23 C29 C37 -122.6(4) . . . . ? C28 C23 C29 C37 55.9(4) . . . . ? C27 C28 C30 C32 -126.0(5) . . . . ? C23 C28 C30 C32 55.0(4) . . . . ? C27 C28 C30 C38 120.2(5) . . . . ? C23 C28 C30 C38 -58.8(4) . . . . ? C23 C29 C31 C32 57.4(4) . . . . ? C37 C29 C31 C32 -54.6(4) . . . . ? C23 C29 C31 C36 -123.6(4) . . . . ? C37 C29 C31 C36 124.4(4) . . . . ? C36 C31 C32 C33 -2.2(5) . . . . ? C29 C31 C32 C33 176.8(3) . . . . ? C36 C31 C32 C30 179.1(3) . . . . ? C29 C31 C32 C30 -1.8(4) . . . . ? C38 C30 C32 C31 58.0(4) . . . . ? C28 C30 C32 C31 -53.9(4) . . . . ? C38 C30 C32 C33 -120.5(4) . . . . ? C28 C30 C32 C33 127.6(4) . . . . ? C31 C32 C33 C34 0.8(6) . . . . ? C30 C32 C33 C34 179.2(4) . . . . ? C32 C33 C34 C35 1.7(6) . . . . ? C33 C34 C35 C36 -2.8(6) . . . . ? C32 C31 C36 C35 1.2(6) . . . . ? C29 C31 C36 C35 -177.7(4) . . . . ? C34 C35 C36 C31 1.3(6) . . . . ? C23 C29 C37 C42 125.9(4) . . . . ? C31 C29 C37 C42 -121.7(4) . . . . ? C23 C29 C37 C38 -55.3(4) . . . . ? C31 C29 C37 C38 57.1(4) . . . . ? C42 C37 C38 C39 0.6(6) . . . . ? C29 C37 C38 C39 -178.2(4) . . . . ? C42 C37 C38 C30 176.5(3) . . . . ? C29 C37 C38 C30 -2.3(5) . . . . ? C32 C30 C38 C39 120.7(4) . . . . ? C28 C30 C38 C39 -125.9(4) . . . . ? C32 C30 C38 C37 -54.9(4) . . . . ? C28 C30 C38 C37 58.5(4) . . . . ? C37 C38 C39 C40 -0.2(6) . . . . ? C30 C38 C39 C40 -175.4(4) . . . . ? C37 C38 C39 C44 -178.2(4) . . . . ? C30 C38 C39 C44 6.6(7) . . . . ? C38 C39 C40 C41 0.4(7) . . . . ? C44 C39 C40 C41 178.6(4) . . . . ? C39 C40 C41 C42 -1.2(8) . . . . ? C38 C37 C42 C41 -1.4(6) . . . . ? C29 C37 C42 C41 177.3(4) . . . . ? C38 C37 C42 C43 -179.2(3) . . . . ? C29 C37 C42 C43 -0.5(6) . . . . ? C40 C41 C42 C37 1.6(7) . . . . ? C40 C41 C42 C43 179.6(4) . . . . ? C37 C42 C43 O10 -29.1(6) . . . . ? C41 C42 C43 O10 153.1(4) . . . . ? C37 C42 C43 O9 152.1(4) . . . . ? C41 C42 C43 O9 -25.7(5) . . . . ? C40 C39 C44 O16 -157.5(5) . . . . ? C38 C39 C44 O16 20.5(7) . . . . ? C40 C39 C44 O17 19.6(6) . . . . ? C38 C39 C44 O17 -162.3(4) . . . . ? C50 C45 C46 C47 2.3(7) . . . . ? C51 C45 C46 C47 -179.9(5) . . . . ? C45 C46 C47 C48 -2.6(9) . . . . ? C46 C47 C48 C49 0.5(10) . . . . ? C47 C48 C49 C50 1.8(9) . . . . ? C48 C49 C50 C45 -2.0(7) . . . . ? C48 C49 C50 C52 -179.5(5) . . . . ? C46 C45 C50 C49 -0.1(7) . . . . ? C51 C45 C50 C49 -178.1(4) . . . . ? C46 C45 C50 C52 177.8(4) . . . . ? C51 C45 C50 C52 -0.3(5) . . . . ? C46 C45 C51 C53 125.5(4) . . . . ? C50 C45 C51 C53 -56.6(4) . . . . ? C46 C45 C51 C59 -121.1(4) . . . . ? C50 C45 C51 C59 56.9(4) . . . . ? C49 C50 C52 C60 120.1(5) . . . . ? C45 C50 C52 C60 -57.6(4) . . . . ? C49 C50 C52 C58 -127.3(5) . . . . ? C45 C50 C52 C58 55.0(4) . . . . ? C45 C51 C53 C58 55.6(4) . . . . ? C59 C51 C53 C58 -55.3(4) . . . . ? C45 C51 C53 C54 -122.8(4) . . . . ? C59 C51 C53 C54 126.4(4) . . . . ? C58 C53 C54 C55 -0.4(6) . . . . ? C51 C53 C54 C55 177.8(4) . . . . ? C53 C54 C55 C56 0.3(7) . . . . ? C54 C55 C56 C57 1.1(8) . . . . ? C55 C56 C57 C58 -2.2(7) . . . . ? C56 C57 C58 C53 2.0(6) . . . . ? C56 C57 C58 C52 -177.0(4) . . . . ? C54 C53 C58 C57 -0.7(6) . . . . ? C51 C53 C58 C57 -179.2(3) . . . . ? C54 C53 C58 C52 178.4(3) . . . . ? C51 C53 C58 C52 -0.1(4) . . . . ? C50 C52 C58 C57 123.0(4) . . . . ? C60 C52 C58 C57 -125.9(4) . . . . ? C50 C52 C58 C53 -56.0(4) . . . . ? C60 C52 C58 C53 55.1(4) . . . . ? C53 C51 C59 C64 -126.6(4) . . . . ? C45 C51 C59 C64 121.2(4) . . . . ? C53 C51 C59 C60 56.6(4) . . . . ? C45 C51 C59 C60 -55.6(4) . . . . ? C64 C59 C60 C61 0.9(5) . . . . ? C51 C59 C60 C61 178.0(3) . . . . ? C64 C59 C60 C52 -177.9(3) . . . . ? C51 C59 C60 C52 -0.9(4) . . . . ? C50 C52 C60 C61 -120.7(4) . . . . ? C58 C52 C60 C61 128.1(4) . . . . ? C50 C52 C60 C59 58.1(4) . . . . ? C58 C52 C60 C59 -53.2(4) . . . . ? C59 C60 C61 C62 0.3(5) . . . . ? C52 C60 C61 C62 179.0(3) . . . . ? C59 C60 C61 C66 179.3(3) . . . . ? C52 C60 C61 C66 -2.0(5) . . . . ? C60 C61 C62 C63 -3.0(5) . . . . ? C66 C61 C62 C63 178.1(3) . . . . ? C61 C62 C63 C64 4.3(5) . . . . ? C60 C59 C64 C63 0.3(5) . . . . ? C51 C59 C64 C63 -176.3(3) . . . . ? C60 C59 C64 C65 179.1(3) . . . . ? C51 C59 C64 C65 2.5(6) . . . . ? C62 C63 C64 C59 -2.9(5) . . . . ? C62 C63 C64 C65 178.2(3) . . . . ? C59 C64 C65 O13 52.0(5) . . . . ? C63 C64 C65 O13 -129.2(4) . . . . ? C59 C64 C65 O12 -127.8(4) . . . . ? C63 C64 C65 O12 51.0(5) . . . . ? C60 C61 C66 O14 -143.3(3) . . . . ? C62 C61 C66 O14 35.6(5) . . . . ? C60 C61 C66 O15 37.2(5) . . . . ? C62 C61 C66 O15 -143.8(3) . . . . ? C72 C67 C68 C69 -1.5(5) . . . . ? C73 C67 C68 C69 -179.5(3) . . . . ? C67 C68 C69 C70 0.3(5) . . . . ? C68 C69 C70 C71 0.6(6) . . . . ? C69 C70 C71 C72 -0.1(5) . . . . ? C70 C71 C72 C67 -1.1(5) . . . . ? C70 C71 C72 C74 178.1(3) . . . . ? C68 C67 C72 C71 2.0(5) . . . . ? C73 C67 C72 C71 -179.7(3) . . . . ? C68 C67 C72 C74 -177.3(3) . . . . ? C73 C67 C72 C74 1.0(4) . . . . ? C68 C67 C73 C82 -125.8(4) . . . . ? C72 C67 C73 C82 56.0(4) . . . . ? C68 C67 C73 C75 123.0(4) . . . . ? C72 C67 C73 C75 -55.2(3) . . . . ? C71 C72 C74 C76 -123.6(3) . . . . ? C67 C72 C74 C76 55.6(3) . . . . ? C71 C72 C74 C83 125.7(3) . . . . ? C67 C72 C74 C83 -55.1(3) . . . . ? C67 C73 C75 C80 -123.7(4) . . . . ? C82 C73 C75 C80 124.4(4) . . . . ? C67 C73 C75 C76 55.3(3) . . . . ? C82 C73 C75 C76 -56.7(3) . . . . ? C80 C75 C76 C77 -0.7(5) . . . . ? C73 C75 C76 C77 -179.7(3) . . . . ? C80 C75 C76 C74 179.9(3) . . . . ? C73 C75 C76 C74 0.9(4) . . . . ? C72 C74 C76 C75 -55.7(3) . . . . ? C83 C74 C76 C75 55.5(3) . . . . ? C72 C74 C76 C77 124.9(3) . . . . ? C83 C74 C76 C77 -123.9(3) . . . . ? C75 C76 C77 C78 1.9(5) . . . . ? C74 C76 C77 C78 -178.8(3) . . . . ? C76 C77 C78 C79 -1.7(6) . . . . ? C77 C78 C79 C80 0.3(6) . . . . ? C76 C75 C80 C79 -0.8(5) . . . . ? C73 C75 C80 C79 178.1(3) . . . . ? C78 C79 C80 C75 1.0(6) . . . . ? C86 C81 C82 C83 1.6(5) . . . . ? C87 C81 C82 C83 -178.0(3) . . . . ? C86 C81 C82 C73 178.2(3) . . . . ? C87 C81 C82 C73 -1.5(6) . . . . ? C67 C73 C82 C81 124.7(4) . . . . ? C75 C73 C82 C81 -123.5(4) . . . . ? C67 C73 C82 C83 -58.5(4) . . . . ? C75 C73 C82 C83 53.2(4) . . . . ? C81 C82 C83 C84 -1.0(5) . . . . ? C73 C82 C83 C84 -178.0(3) . . . . ? C81 C82 C83 C74 -179.9(3) . . . . ? C73 C82 C83 C74 3.1(4) . . . . ? C76 C74 C83 C84 122.1(3) . . . . ? C72 C74 C83 C84 -126.0(3) . . . . ? C76 C74 C83 C82 -59.1(4) . . . . ? C72 C74 C83 C82 52.8(4) . . . . ? C82 C83 C84 C85 -1.1(5) . . . . ? C74 C83 C84 C85 177.6(3) . . . . ? C82 C83 C84 C88 174.6(3) . . . . ? C74 C83 C84 C88 -6.6(5) . . . . ? C83 C84 C85 C86 2.6(5) . . . . ? C88 C84 C85 C86 -173.2(3) . . . . ? C82 C81 C86 C85 -0.2(6) . . . . ? C87 C81 C86 C85 179.5(3) . . . . ? C84 C85 C86 C81 -1.9(6) . . . . ? C86 C81 C87 O21 149.3(4) . . . . ? C82 C81 C87 O21 -31.1(5) . . . . ? C86 C81 C87 O20 -30.7(5) . . . . ? C82 C81 C87 O20 149.0(3) . . . . ? C83 C84 C88 O6 137.7(3) . . . . ? C85 C84 C88 O6 -46.6(4) . . . . ? C83 C84 C88 O32 -42.8(5) . . . 2_565 ? C85 C84 C88 O32 132.9(3) . . . 2_565 ? C94 C89 C90 C91 1.7(5) 1_666 . . . ? C95 C89 C90 C91 -177.6(3) . . . . ? C89 C90 C91 C92 -2.5(6) . . . . ? C90 C91 C92 C93 1.9(6) . . . . ? C91 C92 C93 C94 -0.5(6) . . . 1_666 ? C90 C89 C95 C103 -123.5(4) . . . . ? C94 C89 C95 C103 57.2(4) 1_666 . . . ? C90 C89 C95 C97 124.1(4) . . . . ? C94 C89 C95 C97 -55.3(4) 1_666 . . . ? C93 C94 C96 C102 -122.6(4) 1_444 . . . ? C89 C94 C96 C102 55.9(4) 1_444 . . . ? C93 C94 C96 C104 125.6(4) 1_444 . . . ? C89 C94 C96 C104 -55.9(4) 1_444 . . . ? C103 C95 C97 C98 125.5(4) . . . . ? C89 C95 C97 C98 -122.5(4) . . . . ? C103 C95 C97 C102 -56.7(4) . . . 1_666 ? C89 C95 C97 C102 55.3(4) . . . 1_666 ? C102 C97 C98 C99 -1.6(6) 1_666 . . . ? C95 C97 C98 C99 176.1(4) . . . . ? C97 C98 C99 C100 0.1(8) . . . . ? C98 C99 C100 C101 1.5(9) . . . . ? C99 C100 C101 C102 -1.7(8) . . . 1_666 ? C94 C96 C102 C97 -56.9(4) . . . 1_444 ? C104 C96 C102 C97 53.5(4) . . . 1_444 ? C94 C96 C102 C101 120.8(4) . . . 1_444 ? C104 C96 C102 C101 -128.8(4) . . . 1_444 ? C97 C95 C103 C108 -130.3(3) . . . . ? C89 C95 C103 C108 118.8(3) . . . . ? C97 C95 C103 C104 54.1(3) . . . 1_666 ? C89 C95 C103 C104 -56.8(4) . . . 1_666 ? C102 C96 C104 C105 128.6(4) . . . . ? C94 C96 C104 C105 -121.2(3) . . . . ? C102 C96 C104 C103 -54.6(4) . . . 1_444 ? C94 C96 C104 C103 55.7(3) . . . 1_444 ? C103 C104 C105 C106 -3.6(5) 1_444 . . . ? C96 C104 C105 C106 173.1(3) . . . . ? C103 C104 C105 C110 175.6(3) 1_444 . . . ? C96 C104 C105 C110 -7.7(5) . . . . ? C104 C105 C106 C107 2.6(5) . . . . ? C110 C105 C106 C107 -176.6(3) . . . . ? C105 C106 C107 C108 0.6(5) . . . 1_444 ? C104 C103 C108 C107 1.7(5) 1_666 . . 1_666 ? C95 C103 C108 C107 -173.6(3) . . . 1_666 ? C104 C103 C108 C109 -178.5(3) 1_666 . . . ? C95 C103 C108 C109 6.2(5) . . . . ? C103 C108 C109 O23 39.7(4) . . . . ? C107 C108 C109 O23 -140.5(3) 1_666 . . . ? C103 C108 C109 O24 -141.7(3) . . . 2_676 ? C107 C108 C109 O24 38.2(4) 1_666 . . 2_676 ? C104 C105 C110 O19 154.3(3) . . . . ? C106 C105 C110 O19 -26.6(4) . . . . ? C104 C105 C110 O22 -27.6(5) . . . 2_475 ? C106 C105 C110 O22 151.5(3) . . . 2_475 ? C116 C111 C112 C113 0.1(6) . . . . ? C117 C111 C112 C113 179.6(4) . . . . ? C111 C112 C113 C114 -0.3(6) . . . . ? C112 C113 C114 C115 0.4(7) . . . . ? C113 C114 C115 C116 -0.4(7) . . . . ? C114 C115 C116 C111 0.2(6) . . . . ? C114 C115 C116 C118 179.6(4) . . . . ? C112 C111 C116 C115 -0.1(5) . . . . ? C117 C111 C116 C115 -179.7(3) . . . . ? C112 C111 C116 C118 -179.5(3) . . . . ? C117 C111 C116 C118 0.9(4) . . . . ? C116 C111 C117 C119 -55.8(4) . . . . ? C112 C111 C117 C119 124.7(4) . . . . ? C116 C111 C117 C125 56.4(4) . . . . ? C112 C111 C117 C125 -123.1(4) . . . . ? C115 C116 C118 C120 -124.3(4) . . . . ? C111 C116 C118 C120 55.1(4) . . . . ? C115 C116 C118 C126 123.3(4) . . . . ? C111 C116 C118 C126 -57.3(4) . . . . ? C111 C117 C119 C124 -123.6(5) . . . . ? C125 C117 C119 C124 124.0(5) . . . . ? C111 C117 C119 C120 56.8(4) . . . . ? C125 C117 C119 C120 -55.6(4) . . . . ? C124 C119 C120 C121 0.4(7) . . . . ? C117 C119 C120 C121 180.0(4) . . . . ? C124 C119 C120 C118 179.8(4) . . . . ? C117 C119 C120 C118 -0.5(5) . . . . ? C126 C118 C120 C121 -122.8(5) . . . . ? C116 C118 C120 C121 124.6(5) . . . . ? C126 C118 C120 C119 57.8(4) . . . . ? C116 C118 C120 C119 -54.8(4) . . . . ? C119 C120 C121 C122 0.2(8) . . . . ? C118 C120 C121 C122 -179.2(5) . . . . ? C120 C121 C122 C123 0.3(9) . . . . ? C121 C122 C123 C124 -1.3(10) . . . . ? C122 C123 C124 C119 1.8(9) . . . . ? C120 C119 C124 C123 -1.3(7) . . . . ? C117 C119 C124 C123 179.1(5) . . . . ? C119 C117 C125 C130 -123.8(4) . . . . ? C111 C117 C125 C130 123.6(4) . . . . ? C119 C117 C125 C126 54.1(4) . . . . ? C111 C117 C125 C126 -58.5(4) . . . . ? C130 C125 C126 C127 1.3(5) . . . . ? C117 C125 C126 C127 -176.7(3) . . . . ? C130 C125 C126 C118 179.9(3) . . . . ? C117 C125 C126 C118 1.8(4) . . . . ? C120 C118 C126 C127 120.1(4) . . . . ? C116 C118 C126 C127 -126.8(4) . . . . ? C120 C118 C126 C125 -58.3(4) . . . . ? C116 C118 C126 C125 54.8(4) . . . . ? C125 C126 C127 C128 0.6(5) . . . . ? C118 C126 C127 C128 -177.7(4) . . . . ? C125 C126 C127 C132 -178.3(3) . . . . ? C118 C126 C127 C132 3.4(6) . . . . ? C126 C127 C128 C129 -1.9(6) . . . . ? C132 C127 C128 C129 177.1(3) . . . . ? C127 C128 C129 C130 1.4(6) . . . . ? C126 C125 C130 C129 -1.8(5) . . . . ? C117 C125 C130 C129 175.9(4) . . . . ? C126 C125 C130 C131 178.0(3) . . . . ? C117 C125 C130 C131 -4.3(6) . . . . ? C128 C129 C130 C125 0.5(6) . . . . ? C128 C129 C130 C131 -179.4(3) . . . . ? C125 C130 C131 O30 -25.9(6) . . . . ? C129 C130 C131 O30 153.9(4) . . . . ? C125 C130 C131 O31 153.8(4) . . . . ? C129 C130 C131 O31 -26.3(5) . . . . ? C126 C127 C132 O27 32.1(5) . . . . ? C128 C127 C132 O27 -146.8(4) . . . . ? C126 C127 C132 O25 -150.2(4) . . . . ? C128 C127 C132 O25 30.9(5) . . . . ? O33 C133 N1 C134 0.1(8) . . . . ? O33 C133 N1 C135 176.8(5) . . . . ? O34 C136 N2 C137 -1.9(10) . . . . ? O34 C136 N2 C138 179.7(8) . . . . ? O2 C21 O1 Zn1 -0.1(6) . . . . ? C20 C21 O1 Zn1 179.1(2) . . . . ? O1 C21 O2 Zn2 -38.0(5) . . . . ? C20 C21 O2 Zn2 142.7(3) . . . . ? O4 C22 O3 Zn4 1.3(5) . . . . ? C17 C22 O3 Zn4 179.2(2) . . . . ? O3 C22 O4 Zn3 26.1(6) . . . . ? C17 C22 O4 Zn3 -151.8(3) . . . . ? O32 C88 O6 Zn2 9.5(5) 2_565 . . . ? C84 C88 O6 Zn2 -171.0(2) . . . . ? O10 C43 O9 Zn4 6.5(5) . . . . ? C42 C43 O9 Zn4 -174.8(2) . . . . ? O9 C43 O10 Zn3 -1.1(6) . . . . ? C42 C43 O10 Zn3 -179.7(2) . . . . ? O13 C65 O12 Zn4 -3.7(5) . . . . ? C64 C65 O12 Zn4 176.1(2) . . . . ? O15 C66 O14 Zn5 -22.4(5) . . . . ? C61 C66 O14 Zn5 158.3(2) . . . . ? O14 C66 O15 Zn6 9.4(6) . . . . ? C61 C66 O15 Zn6 -171.2(2) . . . . ? O16 C44 O17 Zn7 6.6(6) . . . . ? C39 C44 O17 Zn7 -170.5(3) . . . . ? O22 C110 O19 Zn5 5.6(6) 2_475 . . . ? C105 C110 O19 Zn5 -176.4(2) . . . . ? O21 C87 O20 Zn6 2.7(4) . . . 1_545 ? C81 C87 O20 Zn6 -177.3(2) . . . 1_545 ? O24 C109 O23 Zn7 18.0(5) 2_676 . . . ? C108 C109 O23 Zn7 -163.5(2) . . . . ? O27 C132 O25 Zn7 -5.2(6) . . . 1_545 ? C127 C132 O25 Zn7 177.3(2) . . . 1_545 ? O25 C132 O27 Zn8 -28.8(6) . . . . ? C127 C132 O27 Zn8 148.6(3) . . . . ? O30 C131 O31 Zn1 6.6(5) . . . . ? C130 C131 O31 Zn1 -173.2(2) . . . . ? N2 C136 O34 Zn5 173.4(4) . . . . ? N1 C133 O33 Zn2 170.9(3) . . . . ? C44 O17 Zn7 O26 63.5(4) . . . . ? C44 O17 Zn7 O23 -66.9(4) . . . . ? C44 O17 Zn7 O25 178.4(3) . . . 1_565 ? O35 C139 N3 C140 1.8(6) . . . . ? O35 C139 N3 C141 174.0(4) . . . . ? N3 C139 O35 Zn3 171.5(3) . . . . ? O36 C142 N4 C144 179.1(10) . . . . ? O36 C142 N4 C143 -0.7(16) . . . . ? O37 C145 N5 C147 -176.8(7) . . . . ? O37 C145 N5 C146 -3.7(9) . . . . ? O38 C148 N6 C150 -176.2(5) . . . . ? O38 C148 N6 C149 -0.4(8) . . . . ? O41 C157 N9 C158 -2(2) . . . . ? O41 C157 N9 C159 -177.2(15) . . . . ? O43 C163 N11 C165 178.0(13) . . . . ? O43 C163 N11 C164 -7(2) . . . . ? O44 C166 N12 C168 167(3) . . . . ? O44 C166 N12 C167 -3(4) . . . . ? O45 C169 N13 C171 -151(3) . . . . ? O45 C169 N13 C170 30(5) . . . . ? O46 C172 N14 C174 165(2) . . . . ? O46 C172 N14 C173 6(4) . . . . ? O47 C175 N15 C177 26(6) . . . . ? O47 C175 N15 C176 177.5(17) . . . . ? O48 C178 N16 C180 -176.9(8) . . . . ? O48 C178 N16 C179 -4.6(14) . . . . ? O49 C181 N17 C182 0.5(19) . . . . ? O50 C184 N18 C186 -170.8(11) . . . . ? O50 C184 N18 C185 7.5(17) . . . . ? O52 C190 N20 C191 -1(2) . . . . ? O52 C190 N20 C192 -176.0(14) . . . . ? O40 C154 N8 C156 -180.0 . . . . ? O40 C154 N8 C155 0.0 . . . . ? O42 C160 N10 C162 180.0 . . . . ? O42 C160 N10 C161 0.0 . . . . ? O39 C151 N7 C153 180.0 . . . . ? O39 C151 N7 C152 0.0 . . . . ? _refine_diff_density_max 1.694 _refine_diff_density_min -1.420 _refine_diff_density_rms 0.117 _shelxl_version_number 2012-9 _shelx_res_file ; TITL mm109redo in P-1 CELL 0.71073 21.8980 22.1490 24.6631 109.978 109.835 104.489 ZERR 2.00 0.0030 0.0030 0.0034 0.007 0.007 0.007 LATT 1 SFAC C H N O ZN UNIT 336 332 24 88 16 MERG 2 DFIX -0.8 O5 H5 DFIX -0.8 H26a O26 DFIX -0.8 O18 H18a DFIX -0.8 H8a O8 DFIX -0.8 H26a O26 FLAT C176 O47 C175 N15 C177 SIMU ISOR ISOR 0.01 O45 EADP C179 C183 EADP C186 C187 EADP C184 C188 EADP C185 C189 EADP N18 N19 EADP C173 C175 EADP C172 C176 EADP C174 C177 EADP N14 N15 EADP C167 C169 EADP C168 C171 EADP C166 C170 EADP N12 N13 EXYZ C179 C183 EXYZ C186 C187 EXYZ C184 C188 EXYZ C185 C189 EXYZ N18 N19 EADP O44 C170 ISOR 0.010 O44 C170 FMAP 2 PLAN 25 ACTA BOND $H CONF LIST 6 L.S. 10 TEMP -183.00 WGHT 0.117300 FVAR 1.01672 0.56935 0.66920 0.39171 0.19546 C1 1 0.208712 0.716798 0.394633 11.00000 0.09654 0.07852 = 0.04386 0.00551 0.00399 0.06687 AFIX 43 H1 2 0.210016 0.675643 0.366759 11.00000 -1.20000 AFIX 0 C2 1 0.221379 0.730334 0.457879 11.00000 0.14820 0.13677 = 0.05095 0.04198 0.02733 0.11655 AFIX 43 H2 2 0.230500 0.697459 0.472465 11.00000 -1.20000 AFIX 0 C3 1 0.221007 0.789761 0.499474 11.00000 0.13629 0.12753 = 0.03761 0.02671 0.01860 0.10358 AFIX 43 H3 2 0.231095 0.798324 0.542703 11.00000 -1.20000 AFIX 0 C4 1 0.205807 0.837854 0.478433 11.00000 0.07960 0.08332 = 0.02911 0.00702 0.00504 0.05717 AFIX 43 H4 2 0.204594 0.878667 0.506936 11.00000 -1.20000 AFIX 0 C5 1 0.192305 0.825398 0.414700 11.00000 0.04898 0.05453 = 0.02632 -0.00008 -0.00124 0.03368 C6 1 0.194076 0.764536 0.372779 11.00000 0.04974 0.05979 = 0.03039 -0.00115 -0.00305 0.03688 C7 1 0.179581 0.759961 0.306727 11.00000 0.04142 0.04870 = 0.03010 -0.00348 0.00136 0.02911 AFIX 13 H7 2 0.180949 0.716833 0.277076 11.00000 -1.20000 AFIX 0 C8 1 0.174399 0.870542 0.383463 11.00000 0.03556 0.04147 = 0.02787 -0.00850 -0.00003 0.01759 AFIX 13 H8 2 0.172907 0.913566 0.413135 11.00000 -1.20000 AFIX 0 C9 1 0.231773 0.827378 0.317453 11.00000 0.03176 0.05971 = 0.04575 -0.00224 0.00394 0.01978 C10 1 0.277472 0.833760 0.290278 11.00000 0.05359 0.07128 = 0.06063 0.00708 0.02143 0.03007 AFIX 43 H10 2 0.278435 0.792761 0.261783 11.00000 -1.20000 AFIX 0 C11 1 0.321075 0.899057 0.304541 11.00000 0.06904 0.08697 = 0.09284 0.02185 0.04432 0.03131 AFIX 43 H11 2 0.352055 0.903676 0.285583 11.00000 -1.20000 AFIX 0 C12 1 0.319987 0.959251 0.347238 11.00000 0.06044 0.07468 = 0.11386 0.02495 0.02983 0.01487 AFIX 43 H12 2 0.351600 1.004761 0.358432 11.00000 -1.20000 AFIX 0 C13 1 0.272161 0.952841 0.373858 11.00000 0.04765 0.06383 = 0.08053 0.00615 0.02689 0.01540 AFIX 43 H13 2 0.270238 0.993600 0.401656 11.00000 -1.20000 AFIX 0 C14 1 0.229259 0.887618 0.358985 11.00000 0.03167 0.05204 = 0.04065 -0.00572 0.00176 0.01633 C15 1 0.107572 0.762768 0.279974 11.00000 0.03329 0.03797 = 0.01992 0.00204 0.00211 0.01815 C16 1 0.104027 0.822061 0.321675 11.00000 0.03690 0.03361 = 0.02215 0.00250 0.00581 0.01849 C17 1 0.043133 0.834131 0.304784 11.00000 0.03711 0.02970 = 0.02284 0.00615 0.00823 0.01691 C18 1 -0.014870 0.786056 0.244546 11.00000 0.03103 0.03718 = 0.02852 0.00814 0.00822 0.01771 AFIX 43 H18 2 -0.057034 0.793853 0.231356 11.00000 -1.20000 AFIX 0 C19 1 -0.012654 0.727407 0.203550 11.00000 0.03595 0.03345 = 0.02484 0.00494 0.00843 0.01397 AFIX 43 H19 2 -0.053735 0.694656 0.163016 11.00000 -1.20000 AFIX 0 C20 1 0.048935 0.714929 0.220308 11.00000 0.03327 0.02564 = 0.02181 0.00265 0.00547 0.01333 C21 1 0.048214 0.651929 0.171016 11.00000 0.03443 0.02786 = 0.02253 0.00410 0.00912 0.01292 C22 1 0.034714 0.894053 0.347407 11.00000 0.03384 0.03118 = 0.02334 0.00798 0.01010 0.01630 C23 1 0.277654 1.223158 0.658584 11.00000 0.03723 0.03455 = 0.03670 0.01444 0.01143 0.01190 C24 1 0.300717 1.177878 0.677202 11.00000 0.04562 0.03733 = 0.04381 0.01962 0.01525 0.01360 AFIX 43 H24 2 0.267606 1.132138 0.663816 11.00000 -1.20000 AFIX 0 C25 1 0.372248 1.199484 0.715423 11.00000 0.04146 0.05333 = 0.06130 0.03308 0.01158 0.02142 AFIX 43 H25 2 0.388704 1.168927 0.729335 11.00000 -1.20000 AFIX 0 C26 1 0.420651 1.265940 0.733817 11.00000 0.04215 0.05937 = 0.06903 0.03541 0.01220 0.02099 AFIX 43 H26 2 0.470205 1.280341 0.759466 11.00000 -1.20000 AFIX 0 C27 1 0.396778 1.310882 0.714864 11.00000 0.03782 0.04205 = 0.06113 0.02068 0.01416 0.00721 AFIX 43 H27 2 0.429754 1.356493 0.727776 11.00000 -1.20000 AFIX 0 C28 1 0.325295 1.289649 0.677311 11.00000 0.03800 0.03054 = 0.04470 0.01605 0.01133 0.01028 C29 1 0.201562 1.208346 0.615841 11.00000 0.03331 0.02841 = 0.04124 0.01623 0.01150 0.00531 AFIX 13 H29 2 0.166733 1.160190 0.601758 11.00000 -1.20000 AFIX 0 C30 1 0.289988 1.331864 0.651427 11.00000 0.03384 0.02857 = 0.04260 0.01287 0.01005 0.00587 AFIX 13 H30 2 0.325057 1.380158 0.666155 11.00000 -1.20000 AFIX 0 C31 1 0.186015 1.266926 0.654669 11.00000 0.03621 0.03249 = 0.03395 0.01362 0.00603 0.00998 C32 1 0.233389 1.333709 0.672843 11.00000 0.03398 0.03554 = 0.03569 0.01282 0.00427 0.00857 C33 1 0.223970 1.392716 0.705921 11.00000 0.04393 0.03067 = 0.04321 0.01204 0.00634 0.00976 AFIX 43 H33 2 0.255821 1.438524 0.718033 11.00000 -1.20000 AFIX 0 C34 1 0.168056 1.384573 0.721177 11.00000 0.06366 0.04769 = 0.04176 0.01043 0.01321 0.03106 AFIX 43 H34 2 0.161144 1.424960 0.742683 11.00000 -1.20000 AFIX 0 C35 1 0.122313 1.318766 0.705624 11.00000 0.04346 0.05800 = 0.04396 0.01659 0.01505 0.02018 AFIX 43 H35 2 0.085415 1.313881 0.717954 11.00000 -1.20000 AFIX 0 C36 1 0.131010 1.259184 0.671373 11.00000 0.03620 0.03979 = 0.03892 0.01582 0.00775 0.00981 AFIX 43 H36 2 0.099271 1.213456 0.659563 11.00000 -1.20000 AFIX 0 C37 1 0.202486 1.220092 0.557783 11.00000 0.03777 0.02941 = 0.03913 0.01428 0.01062 0.01018 C38 1 0.252140 1.287149 0.577651 11.00000 0.04183 0.02887 = 0.04026 0.01551 0.01367 0.01083 C39 1 0.259606 1.308544 0.532223 11.00000 0.05955 0.03018 = 0.05027 0.01972 0.02500 0.01550 C40 1 0.216460 1.261331 0.466591 11.00000 0.08253 0.04009 = 0.04617 0.02450 0.02875 0.01468 AFIX 43 H40 2 0.220961 1.274758 0.434966 11.00000 -1.20000 AFIX 0 C41 1 0.167231 1.195406 0.446260 11.00000 0.06700 0.03176 = 0.03842 0.01227 0.01439 0.00642 AFIX 43 H41 2 0.137575 1.164210 0.400975 11.00000 -1.20000 AFIX 0 C42 1 0.160672 1.174140 0.491961 11.00000 0.04112 0.02527 = 0.03515 0.01121 0.00950 0.00858 C43 1 0.105730 1.102038 0.466410 11.00000 0.04062 0.02825 = 0.02844 0.01079 0.01158 0.01033 C44 1 0.312920 1.378604 0.549648 11.00000 0.06437 0.03100 = 0.05707 0.02165 0.03323 0.01791 C45 1 -0.209372 1.157183 0.331782 11.00000 0.05780 0.03297 = 0.02614 0.00935 0.01021 0.02082 C46 1 -0.147994 1.212274 0.384209 11.00000 0.06958 0.04435 = 0.03335 0.01070 0.00376 0.01748 AFIX 43 H46 2 -0.117237 1.205107 0.416938 11.00000 -1.20000 AFIX 0 C47 1 -0.132493 1.278026 0.387822 11.00000 0.10242 0.03531 = 0.04893 0.00825 0.00074 0.00759 AFIX 43 H47 2 -0.091332 1.317077 0.424616 11.00000 -1.20000 AFIX 0 C48 1 -0.175100 1.288877 0.339447 11.00000 0.11890 0.03023 = 0.06042 0.01433 0.01157 0.01829 AFIX 43 H48 2 -0.162881 1.334854 0.343033 11.00000 -1.20000 AFIX 0 C49 1 -0.234535 1.233804 0.286680 11.00000 0.08316 0.04101 = 0.04074 0.02172 0.01452 0.02764 AFIX 43 H49 2 -0.263328 1.240722 0.252650 11.00000 -1.20000 AFIX 0 C50 1 -0.252506 1.168053 0.283096 11.00000 0.06054 0.03632 = 0.02651 0.01269 0.01272 0.02840 C51 1 -0.235329 1.081394 0.319527 11.00000 0.05143 0.03289 = 0.02061 0.01112 0.00574 0.02126 AFIX 13 H51 2 -0.203354 1.074626 0.354865 11.00000 -1.20000 AFIX 0 C52 1 -0.315535 1.100816 0.228724 11.00000 0.04354 0.03739 = 0.02231 0.01247 0.00893 0.02219 AFIX 13 H52 2 -0.347552 1.108065 0.193806 11.00000 -1.20000 AFIX 0 C53 1 -0.310269 1.060940 0.311125 11.00000 0.05461 0.03083 = 0.02463 0.00646 0.01503 0.01960 C54 1 -0.336135 1.036187 0.347275 11.00000 0.06991 0.04081 = 0.02912 0.00964 0.01850 0.01935 AFIX 43 H54 2 -0.306157 1.028970 0.380424 11.00000 -1.20000 AFIX 0 C55 1 -0.406981 1.022130 0.333966 11.00000 0.07480 0.06511 = 0.04350 0.01981 0.02787 0.02031 AFIX 43 H55 2 -0.425644 1.005384 0.358183 11.00000 -1.20000 AFIX 0 C56 1 -0.449317 1.032666 0.285759 11.00000 0.05643 0.08024 = 0.05496 0.01816 0.03045 0.01886 AFIX 43 H56 2 -0.497204 1.023833 0.277308 11.00000 -1.20000 AFIX 0 C57 1 -0.423085 1.056415 0.248398 11.00000 0.05728 0.06196 = 0.03703 0.01714 0.02173 0.03136 AFIX 43 H57 2 -0.453452 1.061942 0.214099 11.00000 -1.20000 AFIX 0 C58 1 -0.353214 1.071399 0.262259 11.00000 0.05053 0.04031 = 0.02611 0.01154 0.01469 0.02423 C59 1 -0.239921 1.039887 0.253030 11.00000 0.03549 0.02993 = 0.02208 0.01004 0.00366 0.01211 C60 1 -0.282937 1.050805 0.203699 11.00000 0.03660 0.02837 = 0.02432 0.01180 0.00813 0.01564 C61 1 -0.290817 1.018442 0.140564 11.00000 0.02970 0.02566 = 0.02313 0.01026 0.00544 0.01212 C62 1 -0.255242 0.974775 0.127689 11.00000 0.03160 0.03558 = 0.02563 0.01103 0.00903 0.01651 AFIX 43 H62 2 -0.262002 0.950798 0.084577 11.00000 -1.20000 AFIX 0 C63 1 -0.211091 0.966413 0.176404 11.00000 0.03645 0.04152 = 0.03044 0.01515 0.00836 0.02474 AFIX 43 H63 2 -0.184923 0.939336 0.167611 11.00000 -1.20000 AFIX 0 C64 1 -0.204162 0.997953 0.239994 11.00000 0.03616 0.03092 = 0.02493 0.01275 0.00569 0.01607 C65 1 -0.157322 0.986456 0.291975 11.00000 0.04917 0.02863 = 0.02562 0.00974 0.00507 0.02147 C66 1 -0.336488 1.027776 0.086501 11.00000 0.02541 0.03038 = 0.02116 0.01166 0.00627 0.01243 C67 1 -0.423372 0.344313 -0.070972 11.00000 0.03016 0.03919 = 0.02525 0.01453 0.00706 0.01372 C68 1 -0.474266 0.361201 -0.055759 11.00000 0.03448 0.05733 = 0.03034 0.01912 0.01138 0.02150 AFIX 43 H68 2 -0.506761 0.329532 -0.050095 11.00000 -1.20000 AFIX 0 C69 1 -0.476962 0.425455 -0.048909 11.00000 0.04725 0.06307 = 0.03336 0.01862 0.01402 0.03448 AFIX 43 H69 2 -0.511470 0.437770 -0.038298 11.00000 -1.20000 AFIX 0 C70 1 -0.430236 0.471110 -0.057348 11.00000 0.05682 0.04672 = 0.03036 0.01563 0.01029 0.03188 AFIX 43 H70 2 -0.432727 0.514824 -0.052068 11.00000 -1.20000 AFIX 0 C71 1 -0.379025 0.454754 -0.073545 11.00000 0.04476 0.03658 = 0.02873 0.01634 0.00978 0.02009 AFIX 43 H71 2 -0.347017 0.486755 -0.079333 11.00000 -1.20000 AFIX 0 C72 1 -0.376014 0.390504 -0.080996 11.00000 0.03150 0.03228 = 0.02483 0.01272 0.00766 0.01429 C73 1 -0.411614 0.277557 -0.081002 11.00000 0.02034 0.03600 = 0.03353 0.01769 0.00549 0.00615 AFIX 13 H73 2 -0.444917 0.243937 -0.074539 11.00000 -1.20000 AFIX 0 C74 1 -0.325918 0.362914 -0.100318 11.00000 0.02981 0.02980 = 0.02697 0.01470 0.00832 0.00972 AFIX 13 H74 2 -0.292484 0.396443 -0.106752 11.00000 -1.20000 AFIX 0 C75 1 -0.418189 0.245947 -0.149594 11.00000 0.02592 0.03008 = 0.02821 0.01026 0.00248 0.01165 C76 1 -0.372523 0.292007 -0.160405 11.00000 0.02951 0.03285 = 0.02935 0.01418 0.00620 0.01455 C77 1 -0.371414 0.272245 -0.220439 11.00000 0.04042 0.04760 = 0.03599 0.01854 0.01055 0.02165 AFIX 43 H77 2 -0.339000 0.303865 -0.226211 11.00000 -1.20000 AFIX 0 C78 1 -0.418256 0.206275 -0.270314 11.00000 0.05486 0.05699 = 0.02642 0.00720 0.01116 0.02595 AFIX 43 H78 2 -0.419617 0.191903 -0.311831 11.00000 -1.20000 AFIX 0 C79 1 -0.463950 0.160155 -0.260314 11.00000 0.04539 0.04442 = 0.03838 0.00425 0.00389 0.01486 AFIX 43 H79 2 -0.496135 0.114317 -0.295288 11.00000 -1.20000 AFIX 0 C80 1 -0.463567 0.179988 -0.199201 11.00000 0.03039 0.03768 = 0.03770 0.01036 0.00153 0.00732 AFIX 43 H80 2 -0.494609 0.147632 -0.192943 11.00000 -1.20000 AFIX 0 C81 1 -0.305858 0.281509 0.012715 11.00000 0.02978 0.02974 = 0.03203 0.01756 0.01112 0.00793 C82 1 -0.333485 0.301492 -0.034912 11.00000 0.02251 0.02299 = 0.02959 0.01018 0.00534 0.00653 C83 1 -0.287813 0.345685 -0.046971 11.00000 0.02520 0.02711 = 0.02518 0.01276 0.00749 0.00687 C84 1 -0.215554 0.370880 -0.011801 11.00000 0.02382 0.02877 = 0.02571 0.01176 0.00634 0.00596 C85 1 -0.187311 0.353236 0.037308 11.00000 0.02519 0.03594 = 0.03570 0.01854 0.00617 0.00570 AFIX 43 H85 2 -0.137112 0.372075 0.063234 11.00000 -1.20000 AFIX 0 C86 1 -0.232614 0.307978 0.048450 11.00000 0.03228 0.04266 = 0.03413 0.02515 0.00567 0.01144 AFIX 43 H86 2 -0.212829 0.295086 0.081169 11.00000 -1.20000 AFIX 0 C87 1 -0.350447 0.232562 0.027765 11.00000 0.03923 0.02584 = 0.02756 0.01247 0.00855 0.00469 C88 1 -0.165815 0.413068 -0.027836 11.00000 0.02674 0.02148 = 0.03010 0.01068 0.00841 0.00705 C89 1 0.400349 1.563254 0.767091 11.00000 0.03838 0.01861 = 0.02321 0.00394 0.00592 0.00756 C90 1 0.425864 1.513467 0.772083 11.00000 0.04553 0.02406 = 0.02733 0.00555 0.00869 0.01477 AFIX 43 H90 2 0.425747 1.479982 0.735557 11.00000 -1.20000 AFIX 0 C91 1 0.451960 1.513485 0.832343 11.00000 0.04992 0.03223 = 0.03492 0.01309 0.01467 0.02149 AFIX 43 H91 2 0.467948 1.478290 0.836081 11.00000 -1.20000 AFIX 0 C92 1 0.454996 1.563415 0.886412 11.00000 0.05110 0.04647 = 0.02978 0.01981 0.01590 0.02681 AFIX 43 H92 2 0.474290 1.563086 0.927056 11.00000 -1.20000 AFIX 0 C93 1 0.429921 1.614403 0.881818 11.00000 0.04426 0.03229 = 0.03036 0.01207 0.01835 0.01648 AFIX 43 H93 2 0.431538 1.648754 0.918802 11.00000 -1.20000 AFIX 0 C94 1 -0.597437 0.613647 -0.178153 11.00000 0.03408 0.02461 = 0.03190 0.01142 0.01464 0.01162 C95 1 0.367362 1.570515 0.705795 11.00000 0.04179 0.01865 = 0.02232 0.00553 0.00430 0.00756 AFIX 13 H95 2 0.364655 1.533786 0.666582 11.00000 -1.20000 AFIX 0 C96 1 -0.629330 0.663897 -0.193173 11.00000 0.03878 0.03080 = 0.03483 0.01684 0.01937 0.01770 AFIX 13 H96 2 -0.627940 0.699936 -0.154372 11.00000 -1.20000 AFIX 0 C97 1 0.294741 1.567118 0.698329 11.00000 0.04059 0.03315 = 0.04677 0.02626 0.00256 0.00710 C98 1 0.230942 1.518888 0.644464 11.00000 0.04767 0.03845 = 0.06730 0.03044 -0.00709 -0.00142 AFIX 43 H98 2 0.229161 1.485706 0.606697 11.00000 -1.20000 AFIX 0 C99 1 0.168562 1.520473 0.647317 11.00000 0.03870 0.07677 = 0.12863 0.06892 -0.00989 -0.00293 AFIX 43 H99 2 0.123705 1.487549 0.610654 11.00000 -1.20000 AFIX 0 C100 1 0.170252 1.568609 0.701993 11.00000 0.03392 0.09322 = 0.15829 0.09261 0.02311 0.01820 AFIX 43 H100 2 0.127030 1.567702 0.702935 11.00000 -1.20000 AFIX 0 C101 1 0.234950 1.617832 0.755029 11.00000 0.04928 0.07328 = 0.11616 0.07265 0.04069 0.03364 AFIX 43 H101 2 0.237085 1.652005 0.792449 11.00000 -1.20000 AFIX 0 C102 1 -0.703185 0.616225 -0.247601 11.00000 0.03566 0.03546 = 0.06313 0.03320 0.01626 0.01323 C103 1 0.411221 1.645079 0.722323 11.00000 0.03532 0.01915 = 0.01773 0.00361 0.00474 0.01051 C104 1 -0.586807 0.696422 -0.222688 11.00000 0.03535 0.01935 = 0.02476 0.00659 0.01106 0.01193 C105 1 -0.546706 0.766469 -0.200110 11.00000 0.03834 0.01941 = 0.01972 0.00396 0.01149 0.01182 C106 1 -0.505630 0.785407 -0.229388 11.00000 0.03830 0.01647 = 0.02603 0.00039 0.01363 0.00639 AFIX 43 H106 2 -0.476529 0.833878 -0.212298 11.00000 -1.20000 AFIX 0 C107 1 -0.505993 0.735831 -0.282454 11.00000 0.03843 0.02370 = 0.02393 0.00392 0.01348 0.00986 AFIX 43 H107 2 -0.477307 0.749935 -0.301174 11.00000 -1.20000 AFIX 0 C108 1 0.450515 1.664693 0.692245 11.00000 0.03631 0.02046 = 0.01871 0.00224 0.00795 0.01286 C109 1 0.449498 1.612901 0.632594 11.00000 0.04535 0.02338 = 0.02018 0.00597 0.01071 0.01684 C110 1 -0.546137 0.824447 -0.144864 11.00000 0.03796 0.02096 = 0.02414 0.00639 0.01155 0.01398 C111 1 0.283876 0.357477 0.147562 11.00000 0.04023 0.03092 = 0.02807 -0.00056 0.00551 0.01004 C112 1 0.309386 0.358648 0.102912 11.00000 0.05023 0.04473 = 0.02827 0.00083 0.01048 0.01224 AFIX 43 H112 2 0.285381 0.367634 0.068466 11.00000 -1.20000 AFIX 0 C113 1 0.369847 0.346618 0.109312 11.00000 0.05945 0.05744 = 0.04298 -0.00061 0.02409 0.02016 AFIX 43 H113 2 0.387591 0.347064 0.079177 11.00000 -1.20000 AFIX 0 C114 1 0.404018 0.334028 0.159540 11.00000 0.04344 0.06575 = 0.05039 -0.00528 0.01284 0.02068 AFIX 43 H114 2 0.445726 0.326101 0.163977 11.00000 -1.20000 AFIX 0 C115 1 0.378509 0.332596 0.204833 11.00000 0.04803 0.04662 = 0.03702 0.00331 0.00600 0.02414 AFIX 43 H115 2 0.402660 0.323497 0.239143 11.00000 -1.20000 AFIX 0 C116 1 0.318208 0.344542 0.198709 11.00000 0.04012 0.03215 = 0.02802 0.00108 0.00646 0.01461 C117 1 0.218468 0.369888 0.148878 11.00000 0.03971 0.03570 = 0.02452 0.00687 0.00305 0.01522 AFIX 13 H117 2 0.192891 0.379069 0.112517 11.00000 -1.20000 AFIX 0 C118 1 0.281896 0.344788 0.242270 11.00000 0.03945 0.03581 = 0.03435 0.01342 0.00553 0.01658 AFIX 13 H118 2 0.306835 0.334722 0.278181 11.00000 -1.20000 AFIX 0 C119 1 0.172270 0.306470 0.147583 11.00000 0.03870 0.03697 = 0.04225 0.00871 0.00634 0.01391 C120 1 0.205825 0.292305 0.198213 11.00000 0.04361 0.03374 = 0.04382 0.01094 0.00668 0.01111 C121 1 0.169435 0.235279 0.203024 11.00000 0.06050 0.04259 = 0.06538 0.02376 0.01607 0.01184 AFIX 43 H121 2 0.192225 0.225787 0.237488 11.00000 -1.20000 AFIX 0 C122 1 0.100478 0.193104 0.157521 11.00000 0.06030 0.05018 = 0.11069 0.03528 0.01497 -0.00132 AFIX 43 H122 2 0.074785 0.153817 0.160378 11.00000 -1.20000 AFIX 0 C123 1 0.067184 0.206278 0.107363 11.00000 0.04572 0.05997 = 0.08730 0.02048 0.00432 -0.00557 AFIX 43 H123 2 0.019146 0.175379 0.075634 11.00000 -1.20000 AFIX 0 C124 1 0.102092 0.263298 0.102269 11.00000 0.04108 0.04978 = 0.05687 0.01701 -0.00139 0.00414 AFIX 43 H124 2 0.078258 0.272761 0.068126 11.00000 -1.20000 AFIX 0 C125 1 0.245746 0.431315 0.216491 11.00000 0.03016 0.03156 = 0.02462 0.00854 0.00618 0.00987 C126 1 0.279418 0.416605 0.267617 11.00000 0.03429 0.03047 = 0.02628 0.01086 0.00729 0.01310 C127 1 0.304000 0.464911 0.331899 11.00000 0.03292 0.04049 = 0.02673 0.01762 0.01064 0.01727 C128 1 0.294292 0.527872 0.345063 11.00000 0.04513 0.04440 = 0.02178 0.01274 0.01211 0.02484 AFIX 43 H128 2 0.309567 0.560829 0.388780 11.00000 -1.20000 AFIX 0 C129 1 0.262821 0.541910 0.294982 11.00000 0.04341 0.04013 = 0.02890 0.01549 0.01314 0.02312 AFIX 43 H129 2 0.257582 0.585098 0.304726 11.00000 -1.20000 AFIX 0 C130 1 0.238224 0.493627 0.229615 11.00000 0.03069 0.03644 = 0.02551 0.01275 0.00542 0.01348 C131 1 0.205313 0.513591 0.178205 11.00000 0.03361 0.03791 = 0.02564 0.01303 0.00399 0.01258 C132 1 0.341748 0.454953 0.388916 11.00000 0.03492 0.04114 = 0.02627 0.01682 0.00952 0.01480 C136 1 -0.380267 1.003675 -0.112600 11.00000 0.08497 0.05984 = 0.08756 0.04471 0.05296 0.03731 AFIX 43 H136 2 -0.379518 0.958359 -0.125479 11.00000 -1.20000 AFIX 0 C138 1 -0.325650 1.021137 -0.181685 11.00000 0.31375 0.14599 = 0.32103 0.15533 0.27826 0.15537 AFIX 33 H13A 2 -0.311390 1.057960 -0.193978 11.00000 -1.50000 H13B 2 -0.362049 0.977312 -0.220859 11.00000 -1.50000 H13C 2 -0.284009 1.013109 -0.160282 11.00000 -1.50000 AFIX 0 C137 1 -0.355701 1.109190 -0.122281 11.00000 0.12925 0.08017 = 0.10814 0.06017 0.06959 0.05083 AFIX 33 H13D 2 -0.336573 1.129088 -0.145964 11.00000 -1.50000 H13E 2 -0.326382 1.140497 -0.075259 11.00000 -1.50000 H13F 2 -0.404861 1.104563 -0.135243 11.00000 -1.50000 AFIX 0 C133 1 0.052492 0.677137 0.023872 11.00000 0.04409 0.04181 = 0.05973 0.02318 0.01819 0.01157 AFIX 43 H133 2 0.012415 0.661610 -0.016522 11.00000 -1.20000 AFIX 0 C134 1 0.168268 0.764138 0.107188 11.00000 0.06068 0.03534 = 0.09618 0.01639 0.01520 -0.00521 AFIX 33 H13G 2 0.202800 0.808887 0.116394 11.00000 -1.50000 H13H 2 0.189629 0.729945 0.104237 11.00000 -1.50000 H13I 2 0.155016 0.771892 0.142365 11.00000 -1.50000 AFIX 0 C135 1 0.105775 0.777173 0.009908 11.00000 0.12717 0.09635 = 0.18328 0.11174 0.08469 0.04533 AFIX 33 H13J 2 0.150233 0.819977 0.033974 11.00000 -1.50000 H13K 2 0.065227 0.790207 0.003228 11.00000 -1.50000 H13L 2 0.101141 0.747536 -0.032494 11.00000 -1.50000 AFIX 0 N1 3 0.106866 0.737773 0.047525 11.00000 0.06363 0.04514 = 0.10047 0.04081 0.02883 0.01631 N2 3 -0.354698 1.043524 -0.136911 11.00000 0.09251 0.08749 = 0.09878 0.06898 0.07014 0.05233 O1 4 0.107300 0.649414 0.179307 11.00000 0.03751 0.03619 = 0.02294 -0.00184 0.00492 0.01769 O2 4 -0.010326 0.606537 0.126063 11.00000 0.03158 0.03410 = 0.02655 -0.00150 0.00763 0.00884 O3 4 -0.009530 0.914110 0.318409 11.00000 0.04760 0.04188 = 0.02523 0.00853 0.00950 0.02937 O4 4 0.068926 0.919554 0.407657 11.00000 0.04336 0.04128 = 0.02219 0.00421 0.00445 0.02661 O5 4 0.036096 0.500494 0.058041 11.00000 0.02538 0.01960 = 0.02129 0.00659 0.00785 0.00494 O6 4 -0.112721 0.465126 0.018630 11.00000 0.02949 0.03152 = 0.02995 0.00896 0.01166 0.00289 O7 4 -0.105867 0.591776 0.001398 11.00000 0.03570 0.03859 = 0.03225 0.00818 0.00899 0.01783 AFIX 7 H7A 2 -0.131448 0.593944 0.023503 11.00000 -1.50000 H7B 2 -0.137119 0.565238 -0.041495 11.00000 -1.50000 AFIX 0 O8 4 -0.041113 0.970300 0.434182 11.00000 0.02832 0.01873 = 0.02078 0.00491 0.00306 0.00885 AFIX 13 H8A 2 -0.077859 0.920703 0.411613 11.00000 -1.20000 AFIX 0 O9 4 0.054541 1.079193 0.410735 11.00000 0.04880 0.03242 = 0.03379 0.01427 0.00854 0.01115 O10 4 0.113796 1.070030 0.499108 11.00000 0.03624 0.02573 = 0.03033 0.01210 0.00840 0.01105 O11 4 0.150788 0.974829 0.547385 11.00000 0.03274 0.02991 = 0.03010 0.01055 0.00472 0.01654 AFIX 7 H11A 2 0.184503 0.991745 0.537887 11.00000 -1.50000 H11B 2 0.146112 0.932127 0.542049 11.00000 -1.50000 AFIX 0 O12 4 -0.094851 0.999195 0.297772 11.00000 0.03998 0.05663 = 0.04046 0.02612 0.01002 0.02839 O13 4 -0.179977 0.966260 0.325646 11.00000 0.05173 0.05270 = 0.03123 0.02105 0.00685 0.01949 O14 4 -0.370356 0.976318 0.031237 11.00000 0.03058 0.03011 = 0.02135 0.00897 0.00677 0.01370 O15 4 -0.337181 1.087276 0.100400 11.00000 0.04593 0.02782 = 0.02432 0.01143 0.00736 0.01874 O16 4 0.365825 1.413967 0.602509 11.00000 0.08065 0.03270 = 0.05566 0.01601 0.03523 0.00812 O17 4 0.299907 1.396215 0.504150 11.00000 0.07621 0.04437 = 0.05925 0.03131 0.01914 0.00421 O18 4 -0.520997 0.942767 0.006560 11.00000 0.02575 0.02326 = 0.01947 0.00951 0.00815 0.00992 O19 4 -0.492000 0.880899 -0.112494 11.00000 0.04449 0.02251 = 0.03134 -0.00331 0.01970 0.00376 O20 4 -0.321857 0.195385 0.047682 11.00000 0.03773 0.02997 = 0.04924 0.02449 0.02004 0.01152 O21 4 -0.409986 0.229109 0.021200 11.00000 0.03338 0.05533 = 0.05629 0.03479 0.02039 0.01158 O22 4 -0.399403 1.187521 0.136561 11.00000 0.03339 0.02684 = 0.03068 0.00472 0.01559 0.01159 O23 4 0.389937 1.563999 0.590404 11.00000 0.04104 0.02504 = 0.02132 0.00111 0.00717 0.01300 O24 4 0.493445 0.376884 0.370873 11.00000 0.04320 0.03869 = 0.02295 -0.00060 0.01280 0.01850 O26 4 0.464997 1.477012 0.530173 11.00000 0.04992 0.04745 = 0.02125 0.00608 0.00978 0.02999 O25 4 0.333943 0.483476 0.439155 11.00000 0.06665 0.07370 = 0.03414 0.03562 0.03041 0.04784 O27 4 0.380210 0.421588 0.384578 11.00000 0.04374 0.04828 = 0.02800 0.01389 0.00809 0.02498 PART 1 O28 4 0.389610 0.312016 0.414788 11.00000 0.20802 0.16501 = 0.17086 0.07291 0.09630 0.05638 AFIX 7 H28A 2 0.379789 0.295586 0.444339 11.00000 -1.50000 H28B 2 0.359463 0.273161 0.370205 11.00000 -1.50000 AFIX 0 PART 0 O30 4 0.206124 0.488456 0.124971 11.00000 0.06260 0.05390 = 0.02770 0.01854 0.01533 0.03209 O31 4 0.177637 0.556659 0.194036 11.00000 0.04054 0.04914 = 0.02917 0.01750 0.01052 0.02564 O32 4 0.182348 0.608640 0.087694 11.00000 0.02547 0.03344 = 0.02914 0.01275 0.00711 0.00397 O34 4 -0.403849 1.021384 -0.075920 11.00000 0.05556 0.04133 = 0.04509 0.01909 0.03193 0.01908 O33 4 0.050595 0.640422 0.050287 11.00000 0.04161 0.02468 = 0.04031 0.01073 0.01200 0.00481 ZN1 5 0.125392 0.575069 0.125564 11.00000 0.02553 0.02437 = 0.01875 0.00521 0.00554 0.00958 ZN2 5 -0.032567 0.549531 0.030843 11.00000 0.02486 0.01927 = 0.02132 0.00301 0.00515 0.00661 ZN3 5 0.056489 0.971181 0.488002 11.00000 0.02937 0.02245 = 0.02105 0.00603 0.00468 0.01349 ZN4 5 -0.028736 0.991892 0.366745 11.00000 0.03501 0.02987 = 0.02154 0.00927 0.00580 0.01892 ZN5 5 -0.455721 0.971978 -0.035120 11.00000 0.02574 0.02034 = 0.01564 0.00405 0.00600 0.00932 ZN6 5 -0.389385 1.134026 0.059921 11.00000 0.02682 0.01928 = 0.02324 0.00854 0.00997 0.00934 ZN7 5 0.373239 1.476588 0.519760 11.00000 0.04185 0.02034 = 0.01708 0.00388 0.00887 0.01132 ZN8 5 0.468915 0.422338 0.444705 11.00000 0.04541 0.06881 = 0.01931 0.00134 0.00873 0.03474 C139 1 0.025990 0.825600 0.462986 11.00000 0.04671 0.03035 = 0.03993 0.01157 0.00030 0.01672 AFIX 43 H139 2 0.056504 0.833050 0.444012 11.00000 -1.20000 AFIX 0 C140 1 -0.041676 0.749483 0.491648 11.00000 0.06316 0.06674 = 0.14835 0.07456 0.02974 0.02798 AFIX 33 H14A 2 -0.050223 0.702829 0.489258 11.00000 -1.50000 H14B 2 -0.087011 0.749788 0.466376 11.00000 -1.50000 H14C 2 -0.020334 0.785232 0.537265 11.00000 -1.50000 AFIX 0 C141 1 0.026215 0.710009 0.432761 11.00000 0.09049 0.03174 = 0.06289 -0.00179 -0.01505 0.03332 AFIX 33 H14D 2 0.007846 0.668762 0.438530 11.00000 -1.50000 H14E 2 0.078296 0.728200 0.451983 11.00000 -1.50000 H14F 2 0.005858 0.696346 0.386115 11.00000 -1.50000 AFIX 0 N3 3 0.006185 0.765073 0.465239 11.00000 0.05013 0.02668 = 0.06648 0.01333 -0.00582 0.01692 O35 4 0.007080 0.872718 0.484091 11.00000 0.03672 0.02569 = 0.04561 0.01265 0.00497 0.01339 O36 4 -0.321516 0.868797 -0.182871 11.00000 0.20588 0.14895 = 0.24158 0.11427 0.12410 0.08781 C142 1 -0.275174 0.859514 -0.145100 11.00000 0.15338 0.12447 = 0.19976 0.08933 0.10424 0.09028 AFIX 43 H142 2 -0.237609 0.855394 -0.154969 11.00000 -1.20000 AFIX 0 N4 3 -0.272596 0.854691 -0.091801 11.00000 0.11058 0.06826 = 0.13279 0.03264 0.05941 0.04256 C143 1 -0.327323 0.861229 -0.073067 11.00000 0.11261 0.10623 = 0.11320 0.02647 0.05986 0.05278 AFIX 33 H14P 2 -0.316802 0.857564 -0.032687 11.00000 -1.50000 H14Q 2 -0.373718 0.823440 -0.107793 11.00000 -1.50000 H14R 2 -0.328570 0.907119 -0.066015 11.00000 -1.50000 AFIX 0 C144 1 -0.216564 0.842863 -0.052187 11.00000 0.13262 0.09594 = 0.19870 0.03468 0.02956 0.06666 AFIX 33 H14S 2 -0.223323 0.842104 -0.015090 11.00000 -1.50000 H14T 2 -0.170458 0.880873 -0.036124 11.00000 -1.50000 H14U 2 -0.217569 0.797518 -0.078237 11.00000 -1.50000 AFIX 0 SAME 0.02 0.04 O36 > C144 O37 4 0.267563 1.026646 0.535415 11.00000 0.04425 0.06169 = 0.05004 0.02203 0.01848 0.01802 C145 1 0.282558 1.081042 0.530841 11.00000 0.05608 0.05235 = 0.05894 0.01120 0.03093 0.01744 AFIX 43 H145 2 0.246102 1.097488 0.521180 11.00000 -1.20000 AFIX 0 N5 3 0.343780 1.118881 0.537918 11.00000 0.06858 0.05253 = 0.07762 0.01267 0.03944 0.01019 C146 1 0.402460 1.099533 0.556361 11.00000 0.05282 0.16301 = 0.12161 0.08072 0.03580 0.04151 AFIX 33 H14J 2 0.444218 1.133379 0.560047 11.00000 -1.50000 H14K 2 0.389657 1.052138 0.523174 11.00000 -1.50000 H14L 2 0.413633 1.099851 0.598475 11.00000 -1.50000 AFIX 0 C147 1 0.357634 1.183725 0.534917 11.00000 0.14331 0.08070 = 0.25516 0.07534 0.14198 0.04756 AFIX 33 H14M 2 0.406557 1.203652 0.541784 11.00000 -1.50000 H14N 2 0.351764 1.216994 0.568898 11.00000 -1.50000 H14O 2 0.324109 1.175128 0.492004 11.00000 -1.50000 AFIX 0 SAME 0.02 0.04 O36 > C144 O38 4 0.478845 0.578356 0.392675 11.00000 0.07135 0.09186 = 0.05856 0.04502 0.02577 0.04409 C148 1 0.458758 0.548054 0.331323 11.00000 0.05454 0.05030 = 0.07402 0.02262 0.02573 0.01979 AFIX 43 H148 2 0.457912 0.502527 0.311701 11.00000 -1.20000 AFIX 0 N6 3 0.439643 0.577386 0.295338 11.00000 0.05166 0.05844 = 0.04270 0.01840 0.01713 0.00710 C149 1 0.439603 0.647430 0.323232 11.00000 0.08898 0.06668 = 0.09166 0.04632 0.03339 0.02805 AFIX 33 H14G 2 0.423755 0.661062 0.288799 11.00000 -1.50000 H14H 2 0.487926 0.681923 0.357071 11.00000 -1.50000 H14I 2 0.407102 0.646099 0.342460 11.00000 -1.50000 AFIX 0 C150 1 0.412691 0.546478 0.226309 11.00000 0.05860 0.12434 = 0.05059 0.03861 0.01845 0.00875 AFIX 33 H15G 2 0.402321 0.580150 0.211327 11.00000 -1.50000 H15H 2 0.368874 0.503612 0.205184 11.00000 -1.50000 H15I 2 0.448361 0.534440 0.214994 11.00000 -1.50000 AFIX 0 PART 1 SAME 0.02 0.04 O36 > C144 O41 4 0.392259 0.688714 0.525877 10.50000 0.09588 0.08864 = 0.09699 0.04991 0.05943 0.06661 C157 1 0.346935 0.659439 0.534883 10.50000 0.11730 0.08603 = 0.03874 0.03157 0.02102 0.06962 AFIX 43 H157 2 0.323403 0.609477 0.510083 10.50000 -1.20000 AFIX 0 N9 3 0.326152 0.690891 0.577063 10.50000 0.14070 0.15852 = 0.04089 0.05992 0.04722 0.12966 C158 1 0.356746 0.764135 0.618857 10.50000 0.20031 0.19863 = 0.03095 -0.03612 -0.02312 0.18385 AFIX 137 H15A 2 0.388319 0.774296 0.663067 10.50000 -1.50000 H15B 2 0.318877 0.779932 0.619472 10.50000 -1.50000 H15C 2 0.384306 0.789085 0.603081 10.50000 -1.50000 AFIX 0 C159 1 0.273014 0.650990 0.586790 10.50000 0.18739 0.28098 = 0.18721 0.20018 0.12493 0.18938 AFIX 137 H15D 2 0.235520 0.668408 0.581725 10.50000 -1.50000 H15E 2 0.294488 0.655810 0.630809 10.50000 -1.50000 H15F 2 0.252324 0.601185 0.554554 10.50000 -1.50000 AFIX 0 PART 0 SAME 0.02 0.04 O36 > C144 O43 4 0.161741 0.925845 0.169977 10.50000 0.13382 0.12679 = 0.09669 0.02212 0.03797 0.03866 C163 1 0.152480 0.938331 0.217073 10.50000 0.07465 0.12640 = 0.05328 0.01999 0.01751 0.04213 AFIX 43 H163 2 0.143935 0.903234 0.230756 10.50000 -1.20000 AFIX 0 N11 3 0.154021 1.000974 0.250572 10.50000 0.09206 0.09321 = 0.10193 0.05783 0.05869 0.04931 C164 1 0.174135 1.061347 0.239296 10.50000 0.24361 0.25141 = 0.31274 0.20531 0.20955 0.13304 AFIX 33 H16G 2 0.224040 1.076566 0.248045 10.50000 -1.50000 H16H 2 0.168391 1.100052 0.268386 10.50000 -1.50000 H16I 2 0.143569 1.048234 0.193834 10.50000 -1.50000 AFIX 0 C165 1 0.140878 1.015118 0.305146 10.50000 0.10654 0.07888 = 0.12804 0.06211 0.08562 0.05711 AFIX 137 H16J 2 0.120624 0.970819 0.305913 10.50000 -1.50000 H16K 2 0.107174 1.037289 0.301891 10.50000 -1.50000 H16L 2 0.185756 1.047017 0.345335 10.50000 -1.50000 AFIX 0 PART 1 SAME 0.02 0.04 O36 > C144 O44 4 -0.196494 1.063384 -0.001714 10.25000 0.07190 0.04674 = 0.10322 0.04632 -0.00038 -0.03261 C166 1 -0.211291 1.100626 0.036492 10.25000 0.00363 0.10348 = 0.08194 0.08321 0.01070 0.01095 AFIX 43 H166 2 -0.251802 1.110397 0.020982 10.25000 -1.20000 AFIX 0 N12 3 -0.169413 1.127830 0.101130 10.25000 0.11911 0.13570 = 0.19409 0.09227 0.03376 -0.05598 C167 1 -0.110435 1.106904 0.120048 10.25000 0.04499 0.11280 = 0.11290 0.06557 0.01816 0.03656 AFIX 137 H16A 2 -0.125359 1.057787 0.088950 10.25000 -1.50000 H16B 2 -0.096922 1.111372 0.163864 10.25000 -1.50000 H16C 2 -0.069502 1.137529 0.120007 10.25000 -1.50000 AFIX 0 C168 1 -0.170893 1.182700 0.151530 10.25000 0.04110 0.06351 = 0.09129 0.03507 0.02926 -0.00342 AFIX 137 H16D 2 -0.152037 1.227418 0.150965 10.25000 -1.50000 H16E 2 -0.141531 1.187036 0.193931 10.25000 -1.50000 H16F 2 -0.220127 1.171314 0.144293 10.25000 -1.50000 AFIX 0 PART 2 SAME 0.02 0.04 O36 > C144 O45 4 -0.081445 1.031751 0.048049 10.25000 0.19050 0.08325 = 0.24021 0.05540 0.11021 -0.04257 C169 1 -0.106953 1.061015 0.081315 10.25000 0.04499 0.11280 = 0.11290 0.06557 0.01816 0.03656 AFIX 43 H169 2 -0.086803 1.071447 0.125881 10.25000 -1.20000 AFIX 0 N13 3 -0.160221 1.078898 0.059503 10.25000 0.11911 0.13570 = 0.19409 0.09227 0.03376 -0.05598 C170 1 -0.216568 1.045054 -0.004520 10.25000 0.07190 0.04674 = 0.10322 0.04632 -0.00038 -0.03261 AFIX 137 H17J 2 -0.198536 1.029438 -0.035721 10.25000 -1.50000 H17K 2 -0.236750 1.078084 -0.011799 10.25000 -1.50000 H17L 2 -0.253624 1.004095 -0.010585 10.25000 -1.50000 AFIX 0 C171 1 -0.167654 1.136107 0.099447 10.25000 0.04110 0.06351 = 0.09129 0.03507 0.02926 -0.00342 AFIX 137 H17M 2 -0.155806 1.137527 0.142045 10.25000 -1.50000 H17N 2 -0.216982 1.130741 0.078996 10.25000 -1.50000 H17O 2 -0.135374 1.180082 0.105250 10.25000 -1.50000 AFIX 0 PART 1 SAME 0.02 0.04 O36 > C144 O46 4 0.049616 1.097356 0.238597 41.00000 0.39780 0.23195 = 0.24681 0.19364 0.20517 0.21299 C172 1 0.005180 1.100387 0.258222 41.00000 0.13829 0.17875 = 0.11383 0.09409 0.08866 0.05704 AFIX 43 H172 2 -0.030595 1.058304 0.248966 41.00000 -1.20000 AFIX 0 N14 3 0.007523 1.162283 0.292110 41.00000 0.10349 0.12491 = 0.06710 0.07132 0.02639 0.04880 C173 1 0.053071 1.231074 0.306484 41.00000 0.17111 0.15299 = 0.11612 0.05018 -0.00048 0.01926 AFIX 33 H17D 2 0.029091 1.243429 0.273116 41.00000 -1.50000 H17E 2 0.097805 1.230602 0.306759 41.00000 -1.50000 H17F 2 0.063324 1.266020 0.349361 41.00000 -1.50000 AFIX 0 C174 1 -0.052090 1.164351 0.300665 41.00000 0.09204 0.09100 = 0.13507 0.07360 0.06558 0.03419 AFIX 137 H17G 2 -0.094835 1.138483 0.258096 41.00000 -1.50000 H17H 2 -0.045474 1.213524 0.321722 41.00000 -1.50000 H17I 2 -0.057679 1.142493 0.328165 41.00000 -1.50000 AFIX 0 PART 2 SAME 0.02 0.04 O36 > C144 O47 4 0.102851 1.194814 0.299948 51.00000 0.18359 0.12772 = 0.03534 0.04655 -0.01217 -0.01804 C175 1 0.043009 1.191924 0.274925 51.00000 0.17111 0.15299 = 0.11612 0.05018 -0.00048 0.01926 N15 3 -0.017376 1.172901 0.277796 51.00000 0.10349 0.12491 = 0.06710 0.07132 0.02639 0.04880 C176 1 -0.078865 1.182205 0.236963 51.00000 0.13829 0.17875 = 0.11383 0.09409 0.08866 0.05704 AFIX 33 H17P 2 -0.061005 1.223772 0.231455 51.00000 -1.50000 H17Q 2 -0.108702 1.188693 0.258511 51.00000 -1.50000 H17R 2 -0.107241 1.140255 0.194127 51.00000 -1.50000 AFIX 0 C177 1 -0.025026 1.171713 0.331339 51.00000 0.09204 0.09100 = 0.13507 0.07360 0.06558 0.03419 AFIX 137 H17S 2 0.009747 1.156970 0.354063 51.00000 -1.50000 H17T 2 -0.073372 1.138341 0.316388 51.00000 -1.50000 H17U 2 -0.016828 1.218992 0.361198 51.00000 -1.50000 AFIX 0 PART 1 SAME 0.02 0.04 O36 > C144 O48 4 -0.458471 0.903725 0.095371 21.00000 0.03718 0.04065 = 0.03673 0.02097 0.01311 0.01870 C178 1 -0.441662 0.862128 0.061252 21.00000 0.03118 0.04534 = 0.05495 0.03571 0.01361 0.00859 AFIX 43 H178 2 -0.457162 0.853140 0.017220 21.00000 -1.20000 AFIX 0 N16 3 -0.402201 0.828369 0.083038 21.00000 0.04597 0.04024 = 0.11802 0.04789 0.04083 0.02799 C179 1 -0.368466 0.838777 0.151217 21.00000 0.11432 0.07181 = 0.09801 0.05087 0.04271 0.00564 AFIX 33 H17A 2 -0.343527 0.807888 0.153198 21.00000 -1.50000 H17B 2 -0.405422 0.827178 0.164464 21.00000 -1.50000 H17C 2 -0.334326 0.888090 0.180700 21.00000 -1.50000 AFIX 0 C180 1 -0.383375 0.784601 0.040012 21.00000 0.08814 0.04792 = 0.14606 0.04269 0.08445 0.03195 AFIX 33 H18T 2 -0.355343 0.764248 0.062276 21.00000 -1.50000 H18U 2 -0.355031 0.812880 0.026949 21.00000 -1.50000 H18V 2 -0.426801 0.746566 0.001213 21.00000 -1.50000 AFIX 0 PART 2 SAME 0.02 0.04 O36 > C144 O49 4 -0.456516 0.930056 0.113362 -21.00000 0.05867 0.05992 = 0.04056 0.02430 0.01477 0.03280 C181 1 -0.419128 0.907745 0.142707 -21.00000 0.04959 0.04563 = 0.03832 0.02033 0.01438 0.00202 AFIX 43 H181 2 -0.402190 0.926603 0.188478 -21.00000 -1.20000 AFIX 0 N17 3 -0.400986 0.857536 0.112788 -21.00000 0.03631 0.04380 = 0.08843 0.03984 0.01504 0.01984 C182 1 -0.421748 0.824775 0.044929 -21.00000 0.04970 0.04329 = 0.11655 0.03036 0.03957 0.02789 AFIX 33 H18N 2 -0.447837 0.847374 0.024102 -21.00000 -1.50000 H18O 2 -0.452517 0.774563 0.025199 -21.00000 -1.50000 H18P 2 -0.379197 0.829815 0.038729 -21.00000 -1.50000 AFIX 0 C183 1 -0.368466 0.838777 0.151217 -21.00000 0.11432 0.07181 = 0.09801 0.05087 0.04271 0.00564 AFIX 33 H18Q 2 -0.356415 0.801601 0.128225 -21.00000 -1.50000 H18R 2 -0.398676 0.820664 0.168621 -21.00000 -1.50000 H18S 2 -0.324602 0.879237 0.187181 -21.00000 -1.50000 AFIX 0 PART 1 SAME 0.02 0.04 O36 > C144 O50 4 -0.374302 0.643868 0.036413 31.00000 0.08355 0.10574 = 0.04642 0.02369 0.00871 0.00421 C184 1 -0.314711 0.689317 0.076927 31.00000 0.19642 0.15636 = 0.11854 0.05285 -0.01714 0.08868 AFIX 43 H184 2 -0.286746 0.713854 0.062715 31.00000 -1.20000 AFIX 0 N18 3 -0.286110 0.706804 0.141184 31.00000 0.11852 0.15479 = 0.11829 0.03343 0.00024 0.07228 C185 1 -0.322126 0.665887 0.165897 31.00000 0.19718 0.22014 = 0.16043 0.10531 0.09371 0.02059 AFIX 33 H18H 2 -0.292581 0.685621 0.212994 31.00000 -1.50000 H18I 2 -0.329423 0.616609 0.143904 31.00000 -1.50000 H18J 2 -0.368386 0.668152 0.157270 31.00000 -1.50000 AFIX 0 C186 1 -0.222361 0.764762 0.189460 31.00000 0.10829 0.18166 = 0.12548 0.05677 -0.01827 0.00913 AFIX 33 H18K 2 -0.211819 0.765668 0.231725 31.00000 -1.50000 H18L 2 -0.226897 0.808282 0.191442 31.00000 -1.50000 H18M 2 -0.183574 0.761061 0.179132 31.00000 -1.50000 AFIX 0 PART 2 SAME 0.02 0.04 O36 > C144 O51 4 -0.186826 0.807510 0.178889 -31.00000 0.06364 0.04745 = 0.10216 0.03294 0.00827 0.02732 C187 1 -0.222361 0.764762 0.189460 -31.00000 0.10829 0.18166 = 0.12548 0.05677 -0.01827 0.00913 AFIX 43 H187 2 -0.205492 0.771544 0.232944 -31.00000 -1.20000 AFIX 0 N19 3 -0.286110 0.706804 0.141184 -31.00000 0.11852 0.15479 = 0.11829 0.03343 0.00024 0.07228 C188 1 -0.314711 0.689317 0.076927 -31.00000 0.19642 0.15636 = 0.11854 0.05285 -0.01714 0.08868 AFIX 33 H18B 2 -0.359772 0.647146 0.052676 -31.00000 -1.50000 H18C 2 -0.281448 0.679664 0.060465 -31.00000 -1.50000 H18D 2 -0.323578 0.728506 0.071209 -31.00000 -1.50000 AFIX 0 C189 1 -0.322126 0.665887 0.165897 -31.00000 0.19718 0.22014 = 0.16043 0.10531 0.09371 0.02059 AFIX 33 H18E 2 -0.293003 0.686166 0.213129 -31.00000 -1.50000 H18F 2 -0.328614 0.616802 0.144504 -31.00000 -1.50000 H18G 2 -0.368772 0.667414 0.156535 -31.00000 -1.50000 AFIX 0 PART 1 O29B 4 0.544147 0.395419 0.507189 10.50000 0.07697 0.05832 = 0.03397 0.02669 0.02778 0.04916 AFIX 7 H29A 2 0.562297 0.372783 0.485390 10.50000 -1.50000 H29B 2 0.521412 0.368633 0.519172 10.50000 -1.50000 AFIX 0 PART 2 O29A 4 0.485616 0.357295 0.471712 10.50000 0.08237 0.05075 = 0.04853 0.02371 0.03692 0.03954 AFIX 7 H29C 2 0.468164 0.355600 0.498795 10.50000 -1.50000 H29D 2 0.531871 0.369553 0.491973 10.50000 -1.50000 AFIX 0 PART 1 O52 4 -0.187803 0.615062 0.066180 10.50000 0.05008 0.05585 = 0.10580 0.00010 0.04352 0.01121 C190 1 -0.234155 0.576692 0.069179 10.50000 0.05840 0.05648 = 0.06446 0.01586 0.01800 0.00939 AFIX 43 H1G 2 -0.280636 0.574218 0.048137 10.50000 -1.20000 AFIX 0 N20 3 -0.227084 0.534945 0.100517 10.50000 0.04543 0.07567 = 0.05673 -0.01660 0.01856 0.01117 C191 1 -0.160676 0.536075 0.130270 10.50000 0.06286 0.06267 = 0.06017 0.00167 0.03475 0.01002 AFIX 137 H1HA 2 -0.128430 0.561066 0.118001 10.50000 -1.50000 H1HB 2 -0.164589 0.487586 0.116237 10.50000 -1.50000 H1HC 2 -0.141779 0.560378 0.177730 10.50000 -1.50000 AFIX 0 C192 1 -0.288267 0.488478 0.096350 10.50000 0.04700 0.09961 = 0.02995 0.01748 0.01321 0.01365 AFIX 137 H1IA 2 -0.299354 0.439705 0.067355 10.50000 -1.50000 H1IB 2 -0.328805 0.499753 0.078929 10.50000 -1.50000 H1IC 2 -0.278942 0.493850 0.139883 10.50000 -1.50000 PART 2 AFIX 6 O40 4 0.434736 0.710161 0.555077 10.50000 0.14177 0.11014 = 0.10707 0.05115 0.07047 0.10036 C154 1 0.377709 0.678554 0.550629 10.50000 0.15939 0.09748 = 0.02453 0.01918 0.03625 0.08719 AFIX 43 H1M 2 0.354392 0.629160 0.522210 10.50000 -1.20000 AFIX 5 N8 3 0.344164 0.707481 0.582671 10.50000 0.15006 0.17435 = 0.10076 0.07157 -0.00244 0.07364 C155 1 0.376215 0.782651 0.627060 10.50000 0.33068 0.14155 = 0.14717 -0.02628 0.01929 0.15907 AFIX 137 H1NA 2 0.424405 0.803909 0.632767 10.50000 -1.50000 H1NB 2 0.378739 0.789899 0.669386 10.50000 -1.50000 H1NC 2 0.347116 0.804843 0.608966 10.50000 -1.50000 AFIX 5 C156 1 0.275953 0.665081 0.574029 10.50000 0.28970 0.33442 = 0.17438 0.17451 0.06105 0.21127 AFIX 33 H1OA 2 0.260953 0.615548 0.543924 10.50000 -1.50000 H1OB 2 0.240280 0.681631 0.556056 10.50000 -1.50000 H1OC 2 0.280537 0.669417 0.616269 10.50000 -1.50000 AFIX 6 O42 4 -0.181622 0.605232 0.070242 10.50000 0.05475 0.11798 = 0.03734 0.00070 0.01716 0.03660 C160 1 -0.203165 0.555102 0.079147 10.50000 0.06105 0.09744 = 0.05671 -0.02203 0.02830 0.01374 AFIX 43 H1A 2 -0.184119 0.520938 0.070013 10.50000 -1.20000 AFIX 5 N10 3 -0.252118 0.543442 0.101024 10.50000 0.07253 0.13328 = 0.03797 -0.00273 0.01511 -0.00619 C161 1 -0.283875 0.593084 0.116117 10.50000 0.06719 0.22840 = 0.06456 0.04261 0.03851 0.06746 C162 1 -0.274415 0.481740 0.110080 10.50000 0.16900 0.20371 = 0.08056 -0.03929 0.06380 -0.14221 AFIX 137 H1CA 2 -0.324837 0.451477 0.078975 10.50000 -1.50000 H1CB 2 -0.267875 0.496631 0.154672 10.50000 -1.50000 H1CC 2 -0.245594 0.455431 0.102711 10.50000 -1.50000 PART -1 AFIX 6 O39 4 -0.187710 0.812733 0.086574 10.50000 0.20086 0.21285 = 0.20647 0.00923 0.09767 0.11720 C151 1 -0.146823 0.788604 0.074840 10.50000 0.10896 0.12213 = 0.07116 0.01579 0.01620 -0.00849 AFIX 43 H1D 2 -0.166459 0.739582 0.045828 10.50000 -1.20000 AFIX 5 N7 3 -0.075434 0.825485 0.099518 10.50000 0.09219 0.07670 = 0.08098 0.03507 0.02278 0.01904 C152 1 -0.041126 0.900690 0.144228 10.50000 0.15034 0.06971 = 0.11353 0.02154 0.01238 0.06075 AFIX 137 H1EA 2 -0.026513 0.926803 0.122482 10.50000 -1.50000 H1EB 2 0.000934 0.910780 0.182802 10.50000 -1.50000 H1EC 2 -0.074662 0.915205 0.157554 10.50000 -1.50000 AFIX 5 C153 1 -0.031093 0.791730 0.082457 10.50000 0.19760 0.07702 = 0.07499 0.03338 0.09378 0.05316 AFIX 137 H1FA 2 -0.059827 0.740835 0.054779 10.50000 -1.50000 H1FB 2 0.008189 0.800201 0.122301 10.50000 -1.50000 H1FC 2 -0.011687 0.811350 0.058767 10.50000 -1.50000 AFIX 0 PART 0 H18A 2 -0.494412 0.940585 0.037911 11.00000 -1.20000 H26A 2 0.474750 1.459610 0.556556 11.00000 -1.20000 H5 2 0.007899 0.455043 0.060766 11.00000 -1.20000 HKLF 4 REM mm109redo in P-1 REM R1 = 0.0621 for 33380 Fo > 4sig(Fo) and 0.1176 for all 57091 data REM 2371 parameters refined using 4340 restraints END WGHT 0.1171 0.0000 REM Highest difference peak 1.694, deepest hole -1.420, 1-sigma level 0.117 Q1 1 0.3399 0.2284 0.3270 11.00000 0.05 1.69 Q2 1 0.4754 0.4410 0.4455 11.00000 0.05 1.69 Q3 1 0.4794 0.4189 0.4599 11.00000 0.05 1.38 Q4 1 -0.1421 1.0413 -0.0003 11.00000 0.05 1.38 Q5 1 -0.4108 1.1026 0.0478 11.00000 0.05 1.16 Q6 1 -0.4892 0.9724 -0.0585 11.00000 0.05 1.09 Q7 1 -0.0044 1.0286 0.3777 11.00000 0.05 1.06 Q8 1 -0.4735 0.9422 -0.0444 11.00000 0.05 1.04 Q9 1 0.1027 0.5392 0.1142 11.00000 0.05 1.03 Q10 1 0.0810 1.0074 0.5008 11.00000 0.05 1.02 Q11 1 0.3886 1.4990 0.5299 11.00000 0.05 1.00 Q12 1 0.4606 0.5002 0.2933 11.00000 0.05 0.99 Q13 1 0.1035 0.5589 0.1459 11.00000 0.05 0.89 Q14 1 0.3193 0.2803 0.3885 11.00000 0.05 0.89 Q15 1 0.4640 0.6084 0.3625 11.00000 0.05 0.88 Q16 1 -0.0887 0.8840 0.1533 11.00000 0.05 0.88 Q17 1 -0.1781 1.1909 0.1655 11.00000 0.05 0.87 Q18 1 -0.1097 0.7686 0.0546 11.00000 0.05 0.80 Q19 1 -0.4194 1.1378 0.0443 11.00000 0.05 0.80 Q20 1 -0.1628 1.2106 0.1576 11.00000 0.05 0.79 Q21 1 -0.1396 0.8193 0.1398 11.00000 0.05 0.78 Q22 1 0.1420 0.9653 0.1496 11.00000 0.05 0.78 Q23 1 -0.2018 1.0910 0.0148 11.00000 0.05 0.77 Q24 1 -0.1035 1.2707 0.1923 11.00000 0.05 0.77 Q25 1 -0.0548 0.9708 0.3931 11.00000 0.05 0.76 ; _shelx_res_checksum 82898 # 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 0.000 0.000 0.000 119 19 ' ' 2 0.000 0.500 0.500 834 164 ' ' 3 0.500 0.000 0.500 487 107 ' ' _platon_squeeze_details ; ; data_mo_mm129_0m _database_code_depnum_ccdc_archive 'CCDC 918433' #TrackingRef 'TMOF-2a.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common TMOF-2a _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C87 H84 N7 O20 Zn4' _chemical_formula_weight 1809.09 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 19.556(5) _cell_length_b 16.330(5) _cell_length_c 25.573(5) _cell_angle_alpha 90.000(5) _cell_angle_beta 91.097(5) _cell_angle_gamma 90.000(5) _cell_volume 8165(4) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 5133 _cell_measurement_theta_min 2.26 _cell_measurement_theta_max 22.52 _exptl_crystal_description rectangular _exptl_crystal_colour colourless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.105 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.472 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3740 _exptl_absorpt_coefficient_mu 1.238 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.578 _exptl_absorpt_correction_T_max 0.878 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71069 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker APRX DUO' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 32208 _diffrn_reflns_av_R_equivalents 0.0875 _diffrn_reflns_av_sigmaI/netI 0.0999 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 21 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -21 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 1.89 _diffrn_reflns_theta_max 22.54 _reflns_number_total 10441 _reflns_number_gt 5422 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _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. It should be noted that in the cif-check output there are a number of alerts. Alerts involing 'Large Non-Solvent' ratios, "Large Hirshfeld Differences' and 'Large voids' are to be expected in a porous structure, such as a MOF. Due to the large solvent accessible pore space, solvent becomes entrapped in these voids, and motion of such molecules is observed. This gives rise to the alerts observed in the cif-check output. MERG 2 EXTI 0.00000 SIMU ISOR 0.01 ISOR 0.005 C1 C49 C50 C26 FMAP 2 PLAN 25 ACTA BOND $H CONF LIST 4 WGHT 0.00020 507.05530 L.S. 200 TEMP -183.00 FVAR 0.05960 0.69981 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0002P)^2^+507.0553P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00000(11) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_number_reflns 10441 _refine_ls_number_parameters 1110 _refine_ls_number_restraints 1644 _refine_ls_R_factor_all 0.2599 _refine_ls_R_factor_gt 0.1489 _refine_ls_wR_factor_ref 0.3555 _refine_ls_wR_factor_gt 0.2771 _refine_ls_goodness_of_fit_ref 1.110 _refine_ls_restrained_S_all 1.043 _refine_ls_shift/su_max 5.314 _refine_ls_shift/su_mean 0.005 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 C21 C 0.3700(9) 0.3891(12) 0.2191(6) 0.035(4) Uani 1 1 d U . . C60 C 0.1232(8) -0.0634(11) 0.3706(7) 0.036(4) Uani 1 1 d U . . C12 C 0.4584(9) 0.5996(12) 0.0259(7) 0.046(5) Uani 1 1 d U . . H3 H 0.4296 0.6187 -0.0018 0.055 Uiso 1 1 calc R . . C65 C 0.1238(8) 0.0647(11) 0.2334(7) 0.033(4) Uani 1 1 d U . . C43 C 0.2758(8) 0.2374(13) 0.3544(7) 0.039(4) Uani 1 1 d U . . C22 C 0.6111(9) 0.5850(12) 0.2631(7) 0.038(4) Uani 1 1 d U . . C6 C 0.4759(8) 0.4611(10) 0.1860(6) 0.031(4) Uani 1 1 d U . . C1 C 0.4277(8) 0.4500(10) 0.2238(6) 0.030(4) Uani 1 1 d U . . C54 C 0.1394(8) -0.1771(11) 0.3122(6) 0.032(4) Uani 1 1 d U . . C16 C 0.5350(9) 0.3780(12) 0.1244(7) 0.039(4) Uani 1 1 d U . . C49 C 0.0140(8) -0.0998(11) 0.2986(6) 0.033(4) Uani 1 1 d U . . C45 C 0.0685(8) 0.0062(11) 0.2465(6) 0.033(4) Uani 1 1 d U . . C50 C 0.0734(8) -0.0585(10) 0.2835(6) 0.030(4) Uani 1 1 d U . . C7 C 0.5831(9) 0.5100(11) 0.1506(6) 0.033(4) Uani 1 1 d U . . H27 H 0.6266 0.5404 0.1580 0.039 Uiso 1 1 calc R . . C48 C -0.0473(8) -0.0890(10) 0.2723(6) 0.031(4) Uani 1 1 d U . . C28 C 0.3157(8) 0.3105(11) 0.4376(6) 0.030(4) Uani 1 1 d U . . C26 C 0.2846(8) 0.2432(10) 0.0221(6) 0.029(4) Uani 1 1 d U . . C5 C 0.5371(9) 0.5071(11) 0.1982(7) 0.036(4) Uani 1 1 d U . . C25 C 0.2497(9) 0.1940(12) 0.4964(7) 0.039(4) Uani 1 1 d U . . H36 H 0.2252 0.1551 0.5163 0.047 Uiso 1 1 calc R . . C59 C 0.0606(9) -0.0960(11) 0.3869(6) 0.036(4) Uani 1 1 d U . . C51 C 0.0266(9) -0.1540(11) 0.3482(6) 0.035(4) Uani 1 1 d U . . H41 H -0.0158 -0.1804 0.3616 0.042 Uiso 1 1 calc R . . C41 C 0.5487(9) 0.3814(12) 0.4966(7) 0.043(5) Uani 1 1 d U . . H42 H 0.5905 0.3826 0.5162 0.052 Uiso 1 1 calc R . . C52 C 0.1371(8) -0.0849(10) 0.3140(6) 0.030(4) Uani 1 1 d U . . H43 H 0.1797 -0.0588 0.3008 0.035 Uiso 1 1 calc R . . C31 C 0.3192(8) 0.4657(11) 0.4850(7) 0.032(4) Uani 1 1 d U . . C2 C 0.4370(9) 0.4884(11) 0.2731(7) 0.039(4) Uani 1 1 d U . . H45 H 0.4031 0.4835 0.2990 0.047 Uiso 1 1 calc R . . C15 C 0.5960(8) 0.4192(11) 0.1370(7) 0.034(4) Uani 1 1 d U . . C61 C 0.1596(8) -0.0115(11) 0.4024(6) 0.033(4) Uani 1 1 d U . . H47 H 0.1997 0.0143 0.3901 0.040 Uiso 1 1 calc R . . C23 C 0.2819(7) 0.2466(10) 0.4125(6) 0.027(4) Uani 1 1 d U . . C27 C 0.3165(8) 0.3150(11) 0.4920(7) 0.034(4) Uani 1 1 d U . . C42 C 0.4861(9) 0.3861(11) 0.5229(8) 0.043(5) Uani 1 1 d U . . H50 H 0.4851 0.3898 0.5599 0.052 Uiso 1 1 calc R . . C62 C 0.1373(9) 0.0033(11) 0.4532(7) 0.039(4) Uani 1 1 d U . . H51 H 0.1639 0.0364 0.4764 0.046 Uiso 1 1 calc R . . C30 C 0.3553(8) 0.3812(11) 0.4128(7) 0.036(4) Uani 1 1 d U . . H53 H 0.3569 0.3774 0.3738 0.043 Uiso 1 1 calc R . . C10 C 0.4820(8) 0.5043(11) 0.0947(6) 0.034(4) Uani 1 1 d U . . C24 C 0.2499(8) 0.1870(11) 0.4428(6) 0.030(4) Uani 1 1 d U . . H57 H 0.2282 0.1415 0.4262 0.035 Uiso 1 1 calc R . . C39 C 0.4890(8) 0.3788(11) 0.4140(7) 0.039(4) Uani 1 1 d U . . H58 H 0.4897 0.3807 0.3769 0.047 Uiso 1 1 calc R . . C29 C 0.3534(8) 0.3922(11) 0.5128(7) 0.033(4) Uani 1 1 d U . . H59 H 0.3522 0.3968 0.5518 0.039 Uiso 1 1 calc R . . C36 C 0.2898(8) 0.5294(10) 0.5094(6) 0.029(4) Uani 1 1 d U . . H60 H 0.2888 0.5321 0.5464 0.034 Uiso 1 1 calc R . . C53 C 0.0809(9) -0.2150(11) 0.3314(7) 0.036(4) Uani 1 1 d U . . C20 C 0.6591(9) 0.3827(11) 0.1335(6) 0.036(4) Uani 1 1 d U . . H62 H 0.7001 0.4126 0.1400 0.044 Uiso 1 1 calc R . . C13 C 0.5150(9) 0.6399(13) 0.0377(7) 0.046(5) Uani 1 1 d U . . H63 H 0.5258 0.6878 0.0184 0.056 Uiso 1 1 calc R . . C17 C 0.5367(9) 0.2954(12) 0.1109(7) 0.041(4) Uani 1 1 d U . . H66 H 0.4960 0.2659 0.1027 0.050 Uiso 1 1 calc R . . C56 C 0.1913(9) -0.3063(12) 0.2988(7) 0.044(5) Uani 1 1 d U . . H67 H 0.2289 -0.3381 0.2873 0.053 Uiso 1 1 calc R . . C46 C 0.0060(9) 0.0160(12) 0.2198(7) 0.042(4) Uani 1 1 d U . . H68 H 0.0021 0.0547 0.1922 0.050 Uiso 1 1 calc R . . C4 C 0.5457(9) 0.5393(11) 0.2468(7) 0.036(4) Uani 1 1 d U . . C47 C -0.0506(9) -0.0307(11) 0.2336(7) 0.039(4) Uani 1 1 d U . . H71 H -0.0930 -0.0219 0.2156 0.047 Uiso 1 1 calc R . . C44 C 0.2841(9) 0.2426(11) 0.0803(6) 0.035(4) Uani 1 1 d U . . C55 C 0.1935(9) -0.2253(12) 0.2951(7) 0.037(4) Uani 1 1 d U . . H74 H 0.2325 -0.1997 0.2807 0.045 Uiso 1 1 calc R . . C34 C 0.2652(9) 0.5877(12) 0.4256(7) 0.041(4) Uani 1 1 d U . . H75 H 0.2475 0.6310 0.4046 0.050 Uiso 1 1 calc R . . C64 C 0.0394(9) -0.0816(12) 0.4364(7) 0.040(4) Uani 1 1 d U . . H76 H -0.0010 -0.1064 0.4491 0.048 Uiso 1 1 calc R . . C3 C 0.4945(8) 0.5320(11) 0.2831(6) 0.034(4) Uani 1 1 d U . . H77 H 0.5000 0.5585 0.3160 0.041 Uiso 1 1 calc R . . C63 C 0.0796(9) -0.0284(12) 0.4688(7) 0.042(4) Uani 1 1 d U . . H80 H 0.0640 -0.0156 0.5028 0.051 Uiso 1 1 calc R . . C14 C 0.5605(10) 0.6135(12) 0.0786(7) 0.044(5) Uani 1 1 d U . . H81 H 0.6026 0.6407 0.0858 0.053 Uiso 1 1 calc R . . C11 C 0.4399(9) 0.5292(12) 0.0535(7) 0.041(4) Uani 1 1 d U . . H82 H 0.3997 0.4994 0.0442 0.050 Uiso 1 1 calc R . . C35 C 0.2611(9) 0.5913(12) 0.4785(7) 0.043(5) Uani 1 1 d U . . H83 H 0.2386 0.6361 0.4945 0.051 Uiso 1 1 calc R . . C8 C 0.4712(8) 0.4311(10) 0.1292(6) 0.031(4) Uani 1 1 d U . . H84 H 0.4278 0.4010 0.1209 0.038 Uiso 1 1 calc R . . C18 C 0.5999(9) 0.2582(13) 0.1100(7) 0.042(4) Uani 1 1 d U . . H85 H 0.6023 0.2014 0.1021 0.051 Uiso 1 1 calc R . . C58 C 0.0783(9) -0.2976(11) 0.3360(6) 0.033(4) Uani 1 1 d U . . H87 H 0.0393 -0.3231 0.3504 0.040 Uiso 1 1 calc R . . C40 C 0.5502(9) 0.3751(11) 0.4431(7) 0.038(4) Uani 1 1 d U . . H89 H 0.5925 0.3683 0.4260 0.046 Uiso 1 1 calc R . . C33 C 0.2953(9) 0.5204(11) 0.4025(7) 0.037(4) Uani 1 1 d U . . H90 H 0.2971 0.5179 0.3654 0.045 Uiso 1 1 calc R . . C38 C 0.4277(9) 0.3797(12) 0.4398(7) 0.044(4) Uani 1 1 d U . . C66 C 0.1122(8) 0.3653(11) 0.2181(7) 0.031(4) Uani 1 1 d U . . C32 C 0.3224(8) 0.4577(11) 0.4313(7) 0.036(4) Uani 1 1 d U . . C37 C 0.4254(9) 0.3851(11) 0.4927(7) 0.038(4) Uani 1 1 d U . . C9 C 0.5410(9) 0.5493(11) 0.1058(7) 0.038(4) Uani 1 1 d U . . C57 C 0.1334(9) -0.3455(13) 0.3196(7) 0.045(5) Uani 1 1 d U . . H97 H 0.1319 -0.4035 0.3224 0.054 Uiso 1 1 calc R . . C19 C 0.6605(10) 0.3006(12) 0.1201(7) 0.043(5) Uani 1 1 d U . . H99 H 0.7031 0.2730 0.1179 0.051 Uiso 1 1 calc R . . O301 O 0.3854(5) 0.3273(8) 0.1941(4) 0.038(3) Uani 1 1 d U . . O302 O 0.3150(5) 0.4043(8) 0.2408(4) 0.038(3) Uani 1 1 d U A . O303 O 0.3352(6) 0.0685(7) 0.2579(4) 0.034(3) Uani 1 1 d U . . O501 O 0.2699(6) 0.1675(8) 0.3357(4) 0.039(3) Uani 1 1 d U . . O502 O 0.2734(6) 0.3034(8) 0.3292(5) 0.042(3) Uani 1 1 d U A . O403 O 0.1626(5) 0.3908(7) 0.2443(4) 0.031(3) Uani 1 1 d U A . O504 O 0.3393(5) 0.2184(8) 0.1028(4) 0.035(3) Uani 1 1 d U . . O12 O 0.2487(5) 0.2229(7) 0.2141(4) 0.027(3) Uani 1 1 d U A . O402 O 0.1124(6) 0.1221(7) 0.2022(4) 0.035(3) Uani 1 1 d U A . O401 O 0.1806(5) 0.0549(7) 0.2583(4) 0.034(3) Uani 1 1 d U . . O503 O 0.2343(6) 0.2713(8) 0.1038(5) 0.042(3) Uani 1 1 d U A . O304 O 0.3983(5) 0.1396(7) 0.2038(4) 0.036(3) Uani 1 1 d U . . O404 O 0.1119(5) 0.3070(7) 0.1865(4) 0.031(3) Uani 1 1 d U A . Zn1 Zn 0.33330(9) 0.22427(13) 0.17748(7) 0.0299(5) Uani 1 1 d U A . Zn2 Zn 0.25114(9) 0.13561(14) 0.26296(7) 0.0325(6) Uani 1 1 d U A . Zn3 Zn 0.17105(9) 0.20892(15) 0.16223(7) 0.0367(6) Uani 1 1 d U . . Zn4 Zn 0.24348(9) 0.32172(14) 0.25520(7) 0.0330(6) Uani 1 1 d U . . O11 O 0.2251(6) 0.0980(8) 0.1358(4) 0.039(3) Uani 1 1 d U A 1 C70 C 0.1918(9) 0.0355(12) 0.1253(7) 0.039(4) Uani 1 1 d U A 1 H12 H 0.1493 0.0431 0.1073 0.046 Uiso 1 1 calc R A 1 N1 N 0.2091(8) -0.0397(10) 0.1363(6) 0.047(4) Uani 1 1 d U A 1 C71 C 0.2748(11) -0.0545(14) 0.1634(9) 0.066(6) Uani 1 1 d U A 1 H11A H 0.2801 -0.1132 0.1703 0.099 Uiso 1 1 calc R A 1 H11B H 0.2761 -0.0245 0.1967 0.099 Uiso 1 1 calc R A 1 H11C H 0.3122 -0.0356 0.1415 0.099 Uiso 1 1 calc R A 1 C72 C 0.1675(13) -0.1083(15) 0.1238(10) 0.078(7) Uani 1 1 d U A 1 H4A H 0.1895 -0.1582 0.1371 0.117 Uiso 1 1 calc R A 1 H4B H 0.1616 -0.1122 0.0857 0.117 Uiso 1 1 calc R A 1 H500 H 0.1228 -0.1018 0.1399 0.117 Uiso 1 1 calc R A 1 O17 O 0.0993(6) 0.1928(7) 0.1029(4) 0.035(3) Uani 1 1 d U A 2 C67 C 0.0963(8) 0.2360(11) 0.0638(6) 0.032(4) Uani 1 1 d U A 2 H65 H 0.1288 0.2788 0.0605 0.039 Uiso 1 1 calc R A 2 N2 N 0.0492(7) 0.2257(10) 0.0252(6) 0.040(4) Uani 1 1 d U A 2 C68 C -0.0043(10) 0.1653(13) 0.0290(8) 0.051(5) Uani 1 1 d U A 2 H54A H -0.0332 0.1669 -0.0027 0.076 Uiso 1 1 calc R A 2 H54B H -0.0322 0.1771 0.0595 0.076 Uiso 1 1 calc R A 2 H54C H 0.0161 0.1107 0.0328 0.076 Uiso 1 1 calc R A 2 C69 C 0.0481(10) 0.2839(13) -0.0203(7) 0.052(5) Uani 1 1 d U A 2 H96A H 0.0117 0.2680 -0.0451 0.078 Uiso 1 1 calc R A 2 H96B H 0.0923 0.2821 -0.0378 0.078 Uiso 1 1 calc R A 2 H96C H 0.0397 0.3397 -0.0078 0.078 Uiso 1 1 calc R A 2 O32 O 0.1357(6) 0.2340(8) 0.3011(5) 0.050(3) Uani 1 1 d DU B 2 C73 C 0.1036(7) 0.1854(11) 0.3286(6) 0.042(4) Uani 1 1 d DU B 2 N3 N 0.0355(6) 0.1769(9) 0.3283(5) 0.039(4) Uani 1 1 d DU B 2 C74 C -0.0083(11) 0.2275(14) 0.2948(9) 0.079(7) Uani 1 1 d DU B 2 H15A H -0.0563 0.2136 0.3006 0.118 Uiso 1 1 calc R B 2 H15B H 0.0025 0.2175 0.2581 0.118 Uiso 1 1 calc R B 2 H15C H -0.0007 0.2854 0.3031 0.118 Uiso 1 1 calc R B 2 C75 C 0.0034(9) 0.1138(11) 0.3592(7) 0.048(5) Uani 1 1 d DU B 2 H88A H -0.0464 0.1174 0.3547 0.072 Uiso 1 1 calc R B 2 H88B H 0.0158 0.1215 0.3962 0.072 Uiso 1 1 calc R B 2 H88C H 0.0190 0.0599 0.3477 0.072 Uiso 1 1 calc R B 2 O9 O 0.1447(6) 0.4327(7) 0.0693(4) 0.041(3) Uani 1 1 d DU C 2 C76 C 0.1477(8) 0.4742(11) 0.1092(6) 0.044(5) Uani 1 1 d DU C 2 H64 H 0.1059 0.4839 0.1266 0.053 Uiso 1 1 calc R C 2 N4 N 0.2043(6) 0.5072(10) 0.1305(5) 0.047(4) Uani 1 1 d DU C 2 C77 C 0.2707(8) 0.4882(13) 0.1090(7) 0.051(5) Uani 1 1 d DU C 2 H98A H 0.3067 0.5135 0.1307 0.076 Uiso 1 1 calc R C 2 H98B H 0.2729 0.5095 0.0733 0.076 Uiso 1 1 calc R C 2 H98C H 0.2772 0.4287 0.1085 0.076 Uiso 1 1 calc R C 2 C78 C 0.2028(10) 0.5538(11) 0.1786(6) 0.050(5) Uani 1 1 d DU C 2 H86A H 0.2495 0.5692 0.1891 0.075 Uiso 1 1 calc R C 2 H86B H 0.1825 0.5204 0.2062 0.075 Uiso 1 1 calc R C 2 H86C H 0.1752 0.6033 0.1732 0.075 Uiso 1 1 calc R C 2 O34 O 0.1209(6) 0.7922(9) 0.5680(5) 0.056(4) Uani 1 1 d DU D 2 C79 C 0.1829(8) 0.8047(13) 0.5642(6) 0.052(5) Uani 1 1 d DU D 2 H70 H 0.2082 0.8174 0.5953 0.062 Uiso 1 1 calc R D 2 N5 N 0.2165(6) 0.8017(10) 0.5194(5) 0.044(4) Uani 1 1 d DU D 2 C80 C 0.1805(9) 0.7936(13) 0.4693(6) 0.053(5) Uani 1 1 d DU D 2 H8A H 0.2137 0.7939 0.4411 0.079 Uiso 1 1 calc R D 2 H8B H 0.1487 0.8394 0.4647 0.079 Uiso 1 1 calc R D 2 H8C H 0.1551 0.7419 0.4686 0.079 Uiso 1 1 calc R D 2 C81 C 0.2893(7) 0.8191(13) 0.5185(7) 0.052(5) Uani 1 1 d DU D 2 H6A H 0.3053 0.8151 0.4825 0.078 Uiso 1 1 calc R D 2 H6B H 0.3140 0.7795 0.5406 0.078 Uiso 1 1 calc R D 2 H6C H 0.2977 0.8746 0.5318 0.078 Uiso 1 1 calc R D 2 O52 O 0.3324(7) 0.7758(11) 0.6476(6) 0.074(4) Uani 1 1 d DU E 2 C82 C 0.3939(8) 0.7822(12) 0.6575(6) 0.048(5) Uani 1 1 d DU E 2 H9 H 0.4199 0.8141 0.6340 0.058 Uiso 1 1 calc R E 2 N6 N 0.4276(6) 0.7488(10) 0.6978(5) 0.048(4) Uani 1 1 d DU E 2 C83 C 0.3926(12) 0.6975(16) 0.7357(9) 0.089(8) Uani 1 1 d DU E 2 H18A H 0.4255 0.6785 0.7624 0.134 Uiso 1 1 calc R E 2 H18B H 0.3721 0.6502 0.7178 0.134 Uiso 1 1 calc R E 2 H18C H 0.3566 0.7295 0.7524 0.134 Uiso 1 1 calc R E 2 C84 C 0.5001(8) 0.7610(14) 0.7062(8) 0.067(6) Uani 1 1 d DU E 2 H5A H 0.5154 0.7306 0.7373 0.100 Uiso 1 1 calc R E 2 H5B H 0.5094 0.8195 0.7112 0.100 Uiso 1 1 calc R E 2 H5C H 0.5248 0.7411 0.6757 0.100 Uiso 1 1 calc R E 2 O4A O 0.9756(8) 0.4696(12) 0.4212(7) 0.051(6) Uani 0.70(3) 1 d PDU F 2 C85A C 1.0228(10) 0.4313(17) 0.4017(10) 0.051(7) Uani 0.70(3) 1 d PDU F 2 H17A H 1.0122 0.4002 0.3712 0.061 Uiso 0.70(3) 1 calc PR F 2 N7A N 1.0876(10) 0.4290(17) 0.4192(9) 0.046(6) Uani 0.70(3) 1 d PDU F 2 C86A C 1.1097(16) 0.471(2) 0.4668(11) 0.067(9) Uani 0.70(3) 1 d PDU F 2 H16A H 1.1588 0.4622 0.4727 0.100 Uiso 0.70(3) 1 calc PR F 2 H16B H 1.0845 0.4493 0.4966 0.100 Uiso 0.70(3) 1 calc PR F 2 H16C H 1.1005 0.5297 0.4633 0.100 Uiso 0.70(3) 1 calc PR F 2 C87A C 1.1378(13) 0.3799(19) 0.3919(11) 0.043(9) Uani 0.70(3) 1 d PDU F 2 H10A H 1.1822 0.3839 0.4102 0.065 Uiso 0.70(3) 1 calc PR F 2 H10B H 1.1422 0.4003 0.3561 0.065 Uiso 0.70(3) 1 calc PR F 2 H10C H 1.1230 0.3226 0.3910 0.065 Uiso 0.70(3) 1 calc PR F 2 O4B O 1.103(2) 0.488(3) 0.5138(14) 0.054(14) Uani 0.30(3) 1 d PDU F 1 C85B C 1.125(3) 0.438(3) 0.4819(15) 0.039(13) Uani 0.30(3) 1 d PDU F 1 H17B H 1.1589 0.4000 0.4936 0.046 Uiso 0.30(3) 1 calc PR F 1 N7B N 1.104(2) 0.433(4) 0.4320(14) 0.045(11) Uani 0.30(3) 1 d PDU F 1 C86B C 1.041(3) 0.474(5) 0.414(2) 0.063(16) Uani 0.30(3) 1 d PDU F 1 H16D H 1.0250 0.4485 0.3814 0.095 Uiso 0.30(3) 1 calc PR F 1 H16E H 1.0505 0.5319 0.4083 0.095 Uiso 0.30(3) 1 calc PR F 1 H16F H 1.0062 0.4678 0.4408 0.095 Uiso 0.30(3) 1 calc PR F 1 C87B C 1.150(3) 0.403(5) 0.3921(19) 0.039(17) Uani 0.30(3) 1 d PDU F 1 H10D H 1.1227 0.3824 0.3623 0.058 Uiso 0.30(3) 1 calc PR F 1 H10E H 1.1783 0.3594 0.4067 0.058 Uiso 0.30(3) 1 calc PR F 1 H10F H 1.1787 0.4484 0.3805 0.058 Uiso 0.30(3) 1 calc PR F 1 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 C21 0.032(7) 0.047(8) 0.026(7) 0.006(6) 0.003(6) 0.006(6) C60 0.024(7) 0.042(7) 0.041(7) -0.002(6) -0.001(6) 0.002(6) C12 0.036(8) 0.056(8) 0.046(8) 0.004(7) 0.005(7) 0.001(7) C65 0.019(7) 0.044(7) 0.037(7) -0.005(6) 0.013(6) 0.010(6) C43 0.020(7) 0.058(8) 0.038(7) 0.000(7) 0.003(6) -0.004(6) C22 0.029(7) 0.046(8) 0.038(7) -0.008(7) 0.012(6) -0.007(6) C6 0.027(7) 0.037(7) 0.030(7) 0.000(6) 0.001(6) 0.007(6) C1 0.027(5) 0.034(5) 0.029(5) 0.002(4) -0.002(4) 0.002(4) C54 0.027(7) 0.038(7) 0.031(7) 0.007(6) -0.002(6) 0.000(6) C16 0.030(7) 0.054(8) 0.032(7) 0.005(6) -0.003(6) -0.006(6) C49 0.030(5) 0.035(5) 0.034(5) 0.000(4) 0.003(4) -0.001(4) C45 0.023(7) 0.040(7) 0.037(7) -0.008(6) 0.008(6) 0.004(6) C50 0.028(5) 0.032(5) 0.030(5) 0.000(4) 0.004(4) -0.002(4) C7 0.028(7) 0.037(7) 0.033(7) -0.003(6) 0.004(6) 0.005(6) C48 0.013(6) 0.038(7) 0.042(7) 0.005(6) 0.006(6) -0.003(6) C28 0.021(6) 0.040(7) 0.030(7) 0.003(6) 0.000(6) 0.003(6) C26 0.026(5) 0.033(5) 0.029(5) -0.001(4) 0.005(4) 0.000(4) C5 0.030(7) 0.042(7) 0.037(7) 0.004(6) -0.005(6) 0.002(6) C25 0.030(7) 0.050(8) 0.037(7) 0.008(6) 0.011(6) -0.003(6) C59 0.037(7) 0.044(7) 0.028(7) 0.009(6) -0.001(6) 0.003(6) C51 0.031(7) 0.040(7) 0.033(7) 0.008(6) -0.001(6) 0.004(6) C41 0.031(7) 0.052(8) 0.047(8) 0.001(7) -0.008(6) 0.002(7) C52 0.019(6) 0.041(7) 0.028(7) 0.002(6) -0.002(6) -0.001(6) C31 0.018(6) 0.039(7) 0.039(7) 0.003(6) 0.008(6) -0.003(6) C2 0.031(7) 0.053(8) 0.033(7) 0.001(6) 0.003(6) 0.004(7) C15 0.022(7) 0.040(7) 0.040(7) -0.004(6) 0.000(6) -0.003(6) C61 0.023(7) 0.043(8) 0.034(7) -0.007(6) -0.005(6) 0.007(6) C23 0.011(6) 0.045(7) 0.025(6) 0.010(6) -0.005(5) 0.006(6) C27 0.023(7) 0.038(7) 0.040(7) 0.006(6) -0.002(6) 0.002(6) C42 0.038(8) 0.045(8) 0.046(8) 0.000(7) -0.001(6) -0.007(7) C62 0.035(7) 0.043(8) 0.038(7) -0.007(6) -0.012(6) -0.004(6) C30 0.028(7) 0.044(7) 0.037(7) 0.004(6) -0.002(6) -0.004(6) C10 0.030(7) 0.043(7) 0.030(7) 0.001(6) 0.004(6) 0.001(6) C24 0.017(6) 0.041(7) 0.031(7) -0.003(6) 0.011(6) -0.003(6) C39 0.029(7) 0.045(8) 0.043(7) -0.003(6) 0.003(6) 0.003(6) C29 0.026(7) 0.041(7) 0.032(7) -0.004(6) 0.002(6) 0.002(6) C36 0.021(7) 0.034(7) 0.032(7) 0.004(6) 0.004(6) 0.001(6) C53 0.029(7) 0.047(8) 0.032(7) -0.008(6) 0.004(6) -0.002(6) C20 0.028(7) 0.050(8) 0.031(7) -0.006(6) 0.003(6) 0.000(6) C13 0.037(8) 0.052(8) 0.050(8) -0.003(7) 0.002(7) 0.005(7) C17 0.036(7) 0.051(8) 0.037(7) 0.002(6) 0.004(6) -0.002(7) C56 0.036(7) 0.052(8) 0.044(8) -0.013(7) -0.006(6) -0.003(7) C46 0.039(8) 0.048(8) 0.039(7) 0.008(6) 0.001(6) 0.004(7) C4 0.031(7) 0.042(7) 0.035(7) -0.006(6) -0.005(6) 0.000(6) C47 0.037(7) 0.039(8) 0.043(7) 0.007(6) -0.002(6) 0.005(6) C44 0.031(7) 0.044(8) 0.029(7) 0.003(6) 0.004(6) 0.003(6) C55 0.025(7) 0.050(8) 0.038(7) -0.007(6) 0.004(6) 0.001(6) C34 0.036(7) 0.042(8) 0.046(8) 0.000(6) -0.008(6) -0.003(6) C64 0.037(7) 0.049(8) 0.035(7) 0.003(6) 0.000(6) -0.008(7) C3 0.031(7) 0.044(8) 0.028(7) -0.006(6) -0.006(6) 0.000(6) C63 0.036(7) 0.049(8) 0.042(7) -0.007(7) -0.002(6) 0.009(7) C14 0.041(8) 0.045(8) 0.048(8) -0.010(7) 0.010(7) -0.005(7) C11 0.032(7) 0.059(8) 0.034(7) -0.010(7) 0.006(6) 0.001(7) C35 0.042(8) 0.045(8) 0.041(8) 0.002(6) 0.003(6) 0.001(7) C8 0.027(7) 0.034(7) 0.034(7) 0.000(6) 0.009(6) -0.007(6) C18 0.037(7) 0.053(8) 0.037(7) 0.003(7) 0.000(6) 0.005(7) C58 0.027(7) 0.043(8) 0.030(7) -0.002(6) -0.009(6) 0.004(6) C40 0.031(7) 0.045(8) 0.039(7) 0.000(6) 0.006(6) 0.009(6) C33 0.033(7) 0.043(8) 0.035(7) -0.004(6) 0.002(6) 0.001(6) C38 0.041(7) 0.052(8) 0.038(7) 0.001(6) 0.004(6) -0.007(7) C66 0.022(7) 0.038(7) 0.033(7) 0.006(6) 0.004(6) 0.000(6) C32 0.024(7) 0.048(8) 0.035(7) 0.001(6) 0.006(6) -0.007(6) C37 0.034(7) 0.042(7) 0.039(7) -0.001(6) 0.001(6) 0.001(6) C9 0.035(7) 0.042(8) 0.038(7) -0.005(6) 0.008(6) -0.001(6) C57 0.038(8) 0.053(8) 0.043(8) -0.002(7) -0.012(6) -0.001(7) C19 0.041(8) 0.053(8) 0.035(7) -0.004(6) 0.002(6) 0.006(7) O301 0.025(5) 0.049(6) 0.039(6) 0.002(5) 0.013(5) -0.003(5) O302 0.016(5) 0.064(7) 0.035(6) -0.005(5) 0.013(4) -0.002(5) O303 0.031(6) 0.040(6) 0.032(5) -0.007(5) 0.014(5) 0.011(5) O501 0.033(6) 0.055(7) 0.030(5) 0.005(5) 0.003(5) 0.002(5) O502 0.032(6) 0.055(7) 0.038(6) -0.003(5) 0.000(5) -0.013(5) O403 0.028(5) 0.038(6) 0.026(5) -0.011(5) -0.001(4) 0.000(5) O504 0.029(5) 0.059(6) 0.018(5) 0.001(5) 0.001(4) 0.010(5) O12 0.014(5) 0.051(6) 0.017(5) 0.003(4) 0.007(4) 0.001(5) O402 0.030(5) 0.047(6) 0.028(5) -0.004(5) 0.001(5) 0.003(5) O401 0.020(5) 0.045(6) 0.037(6) 0.002(5) 0.008(5) 0.001(5) O503 0.029(6) 0.053(6) 0.043(6) -0.003(5) -0.004(5) 0.006(5) O304 0.026(5) 0.047(6) 0.035(6) 0.001(5) 0.003(5) 0.002(5) O404 0.014(5) 0.051(6) 0.029(5) 0.004(5) 0.000(4) 0.001(5) Zn1 0.0130(10) 0.0548(14) 0.0222(10) 0.0015(9) 0.0042(7) 0.0005(9) Zn2 0.0141(10) 0.0559(14) 0.0278(11) 0.0010(9) 0.0060(8) 0.0002(9) Zn3 0.0141(10) 0.0717(16) 0.0244(11) 0.0006(10) 0.0021(8) -0.0019(10) Zn4 0.0132(10) 0.0578(14) 0.0284(11) -0.0005(9) 0.0070(8) -0.0011(9) O11 0.031(6) 0.052(6) 0.035(6) 0.008(5) -0.003(5) -0.002(5) C70 0.025(7) 0.052(8) 0.039(7) 0.002(7) 0.008(6) 0.009(7) N1 0.041(7) 0.053(8) 0.047(7) 0.001(6) 0.005(6) 0.000(6) C71 0.067(9) 0.066(9) 0.064(9) 0.004(8) -0.002(8) 0.007(8) C72 0.079(10) 0.073(10) 0.083(10) -0.006(8) 0.005(8) 0.003(8) O17 0.031(5) 0.047(6) 0.025(5) 0.007(5) -0.004(4) -0.004(5) C67 0.024(7) 0.045(8) 0.028(7) -0.002(6) 0.005(6) 0.001(6) N2 0.033(6) 0.051(7) 0.036(7) -0.004(6) 0.003(6) -0.006(6) C68 0.044(8) 0.056(9) 0.052(8) 0.001(7) -0.001(7) -0.002(7) C69 0.049(8) 0.061(9) 0.046(8) 0.007(7) 0.002(7) 0.002(7) O32 0.046(6) 0.059(7) 0.044(6) 0.004(6) 0.006(5) -0.011(6) C73 0.036(8) 0.054(8) 0.036(7) 0.003(7) -0.003(6) 0.004(7) N3 0.032(6) 0.050(7) 0.033(6) 0.016(6) -0.008(5) 0.002(6) C74 0.077(10) 0.081(10) 0.078(10) 0.012(8) -0.006(8) -0.006(8) C75 0.042(8) 0.053(9) 0.049(8) 0.003(7) 0.009(7) -0.001(7) O9 0.035(6) 0.046(6) 0.041(6) -0.003(5) 0.003(5) 0.005(5) C76 0.037(8) 0.052(8) 0.045(8) -0.005(7) 0.022(7) 0.003(7) N4 0.039(7) 0.064(8) 0.038(7) -0.008(6) 0.012(6) 0.003(6) C77 0.050(8) 0.059(9) 0.042(8) -0.007(7) -0.002(7) 0.006(7) C78 0.051(8) 0.048(8) 0.051(8) 0.004(7) 0.010(7) -0.003(7) O34 0.041(6) 0.063(7) 0.064(7) -0.002(6) 0.010(6) -0.005(6) C79 0.046(8) 0.057(9) 0.052(8) 0.002(7) 0.000(7) -0.004(7) N5 0.042(7) 0.049(7) 0.043(7) -0.002(6) 0.005(6) 0.002(6) C80 0.056(9) 0.052(9) 0.050(8) 0.001(7) -0.003(7) 0.001(7) C81 0.048(8) 0.063(9) 0.044(8) -0.001(7) 0.001(7) 0.000(7) O52 0.057(7) 0.096(8) 0.069(7) -0.002(7) -0.004(6) -0.002(7) C82 0.043(8) 0.059(8) 0.042(8) -0.003(7) 0.004(7) 0.005(7) N6 0.038(7) 0.063(8) 0.042(7) 0.006(6) -0.003(6) -0.014(6) C83 0.083(11) 0.100(11) 0.085(11) -0.001(8) -0.004(8) -0.008(8) C84 0.060(9) 0.075(10) 0.064(9) -0.006(8) -0.008(8) -0.001(8) O4A 0.039(9) 0.056(9) 0.058(9) -0.002(7) -0.001(7) 0.005(7) C85A 0.051(10) 0.049(11) 0.054(10) -0.005(8) 0.002(8) -0.005(8) N7A 0.044(9) 0.050(9) 0.045(9) -0.009(7) 0.006(7) 0.004(8) C86A 0.069(12) 0.067(12) 0.064(12) -0.005(9) -0.007(9) -0.001(9) C87A 0.038(11) 0.045(12) 0.047(11) 0.003(8) 0.007(8) -0.001(8) O4B 0.055(16) 0.056(16) 0.052(16) 0.003(9) 0.009(9) -0.002(9) C85B 0.039(15) 0.039(15) 0.038(15) 0.002(9) 0.001(9) 0.000(9) N7B 0.046(13) 0.044(13) 0.044(13) -0.002(9) 0.002(9) 0.000(9) C86B 0.063(18) 0.064(18) 0.063(18) 0.002(9) -0.001(9) -0.001(9) C87B 0.037(19) 0.041(19) 0.039(18) 0.003(9) -0.001(9) -0.001(9) _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 C21 O301 1.23(2) . ? C21 O302 1.245(19) . ? C21 C1 1.51(2) . ? C60 C61 1.36(2) . ? C60 C59 1.41(2) . ? C60 C52 1.52(2) . ? C12 C13 1.32(3) . ? C12 C11 1.40(3) . ? C12 H3 0.9500 . ? C65 O402 1.25(2) . ? C65 O401 1.280(19) . ? C65 C45 1.49(2) . ? C43 O501 1.24(2) . ? C43 O502 1.26(2) . ? C43 C23 1.49(2) . ? C22 O303 1.220(19) 2_655 ? C22 O304 1.25(2) 2_655 ? C22 C4 1.53(2) . ? C6 C1 1.37(2) . ? C6 C5 1.44(2) . ? C6 C8 1.53(2) . ? C1 C2 1.42(2) . ? C54 C55 1.40(2) . ? C54 C53 1.40(2) . ? C54 C52 1.51(2) . ? C16 C17 1.39(3) . ? C16 C15 1.40(2) . ? C16 C8 1.53(2) . ? C49 C48 1.37(2) . ? C49 C50 1.40(2) . ? C49 C51 1.56(2) . ? C45 C46 1.40(2) . ? C45 C50 1.42(2) . ? C50 C52 1.52(2) . ? C7 C5 1.53(2) . ? C7 C9 1.54(2) . ? C7 C15 1.54(2) . ? C7 H27 1.0000 . ? C48 C47 1.37(2) . ? C48 C66 1.50(2) 2_545 ? C28 C23 1.39(2) . ? C28 C27 1.39(2) . ? C28 C30 1.53(2) . ? C26 C27 1.38(2) 4_565 ? C26 C25 1.39(2) 4_565 ? C26 C44 1.49(2) . ? C5 C4 1.36(2) . ? C25 C24 1.38(2) . ? C25 C26 1.39(2) 4_566 ? C25 H36 0.9500 . ? C59 C64 1.36(2) . ? C59 C51 1.51(2) . ? C51 C53 1.52(2) . ? C51 H41 1.0000 . ? C41 C40 1.37(2) . ? C41 C42 1.41(2) . ? C41 H42 0.9500 . ? C52 H43 1.0000 . ? C31 C36 1.35(2) . ? C31 C32 1.38(2) . ? C31 C29 1.54(2) . ? C2 C3 1.35(2) . ? C2 H45 0.9500 . ? C15 C20 1.38(2) . ? C61 C62 1.40(2) . ? C61 H47 0.9500 . ? C23 C24 1.40(2) . ? C27 C26 1.38(2) 4_566 ? C27 C29 1.54(2) . ? C42 C37 1.40(2) . ? C42 H50 0.9500 . ? C62 C63 1.31(2) . ? C62 H51 0.9500 . ? C30 C32 1.48(2) . ? C30 C38 1.56(2) . ? C30 H53 1.0000 . ? C10 C11 1.39(2) . ? C10 C9 1.39(2) . ? C10 C8 1.50(2) . ? C24 H57 0.9500 . ? C39 C38 1.38(2) . ? C39 C40 1.40(2) . ? C39 H58 0.9500 . ? C29 C37 1.51(2) . ? C29 H59 1.0000 . ? C36 C35 1.39(2) . ? C36 H60 0.9500 . ? C53 C58 1.36(2) . ? C20 C19 1.38(3) . ? C20 H62 0.9500 . ? C13 C14 1.43(3) . ? C13 H63 0.9500 . ? C17 C18 1.38(2) . ? C17 H66 0.9500 . ? C56 C55 1.33(3) . ? C56 C57 1.41(3) . ? C56 H67 0.9500 . ? C46 C47 1.40(2) . ? C46 H68 0.9500 . ? C4 C3 1.38(2) . ? C47 H71 0.9500 . ? C44 O503 1.25(2) . ? C44 O504 1.28(2) . ? C55 H74 0.9500 . ? C34 C35 1.36(2) . ? C34 C33 1.39(2) . ? C34 H75 0.9500 . ? C64 C63 1.42(3) . ? C64 H76 0.9500 . ? C3 H77 0.9500 . ? C63 H80 0.9500 . ? C14 C9 1.32(3) . ? C14 H81 0.9500 . ? C11 H82 0.9500 . ? C35 H83 0.9500 . ? C8 H84 1.0000 . ? C18 C19 1.39(3) . ? C18 H85 0.9500 . ? C58 C57 1.40(2) . ? C58 H87 0.9500 . ? C40 H89 0.9500 . ? C33 C32 1.36(2) . ? C33 H90 0.9500 . ? C38 C37 1.36(2) . ? C66 O404 1.25(2) . ? C66 O403 1.251(19) . ? C66 C48 1.50(2) 2 ? C57 H97 0.9500 . ? C19 H99 0.9500 . ? O301 Zn1 2.008(12) . ? O302 Zn4 1.982(11) . ? O303 C22 1.220(19) 2_645 ? O303 Zn2 1.981(11) . ? O501 Zn2 1.959(12) . ? O502 Zn4 1.992(12) . ? O403 Zn4 1.959(11) . ? O504 Zn1 1.918(10) . ? O12 Zn2 1.894(11) . ? O12 Zn1 1.917(9) . ? O12 Zn4 1.930(11) . ? O12 Zn3 2.011(10) . ? O402 Zn3 2.102(12) . ? O401 Zn2 1.911(11) . ? O503 Zn3 2.207(12) . ? O304 C22 1.25(2) 2_645 ? O304 Zn1 1.987(12) . ? O404 Zn3 2.079(11) . ? Zn1 Zn2 3.097(3) . ? Zn1 Zn4 3.115(3) . ? Zn2 Zn4 3.049(3) . ? Zn3 O17 2.065(11) . ? Zn3 O11 2.210(13) . ? O11 C70 1.24(2) . ? C70 N1 1.30(2) . ? C70 H12 0.9500 . ? N1 C72 1.42(3) . ? N1 C71 1.47(3) . ? C71 H11A 0.9800 . ? C71 H11B 0.9800 . ? C71 H11C 0.9800 . ? C72 H4A 0.9800 . ? C72 H4B 0.9800 . ? C72 H500 0.9800 . ? O17 C67 1.223(19) . ? C67 N2 1.35(2) . ? C67 H65 0.9500 . ? N2 C68 1.44(2) . ? N2 C69 1.50(2) . ? C68 H54A 0.9800 . ? C68 H54B 0.9800 . ? C68 H54C 0.9800 . ? C69 H96A 0.9800 . ? C69 H96B 0.9800 . ? C69 H96C 0.9800 . ? O32 C73 1.238(14) . ? C73 N3 1.339(14) . ? N3 C75 1.450(14) . ? N3 C74 1.457(16) . ? C74 H15A 0.9800 . ? C74 H15B 0.9800 . ? C74 H15C 0.9800 . ? C75 H88A 0.9800 . ? C75 H88B 0.9800 . ? C75 H88C 0.9800 . ? O9 C76 1.225(14) . ? C76 N4 1.337(15) . ? C76 H64 0.9500 . ? N4 C78 1.447(15) . ? N4 C77 1.454(15) . ? C77 H98A 0.9800 . ? C77 H98B 0.9800 . ? C77 H98C 0.9800 . ? C78 H86A 0.9800 . ? C78 H86B 0.9800 . ? C78 H86C 0.9800 . ? O34 C79 1.234(14) . ? C79 N5 1.332(15) . ? C79 H70 0.9500 . ? N5 C81 1.452(15) . ? N5 C80 1.456(15) . ? C80 H8A 0.9800 . ? C80 H8B 0.9800 . ? C80 H8C 0.9800 . ? C81 H6A 0.9800 . ? C81 H6B 0.9800 . ? C81 H6C 0.9800 . ? O52 C82 1.228(14) . ? C82 N6 1.330(15) . ? C82 H9 0.9500 . ? N6 C84 1.444(15) . ? N6 C83 1.462(16) . ? C83 H18A 0.9800 . ? C83 H18B 0.9800 . ? C83 H18C 0.9800 . ? C84 H5A 0.9800 . ? C84 H5B 0.9800 . ? C84 H5C 0.9800 . ? O4A C85A 1.230(16) . ? C85A N7A 1.336(16) . ? C85A H17A 0.9500 . ? N7A C86A 1.456(17) . ? N7A C87A 1.458(16) . ? C86A H16A 0.9800 . ? C86A H16B 0.9800 . ? C86A H16C 0.9800 . ? C87A H10A 0.9800 . ? C87A H10B 0.9800 . ? C87A H10C 0.9800 . ? O4B C85B 1.235(18) . ? C85B N7B 1.336(18) . ? C85B H17B 0.9500 . ? N7B C87B 1.451(17) . ? N7B C86B 1.459(18) . ? C86B H16D 0.9800 . ? C86B H16E 0.9800 . ? C86B H16F 0.9800 . ? C87B H10D 0.9800 . ? C87B H10E 0.9800 . ? C87B H10F 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 O301 C21 O302 127.9(17) . . ? O301 C21 C1 113.1(15) . . ? O302 C21 C1 119.0(16) . . ? C61 C60 C59 120.5(16) . . ? C61 C60 C52 127.5(16) . . ? C59 C60 C52 111.5(15) . . ? C13 C12 C11 121.4(19) . . ? C13 C12 H3 119.3 . . ? C11 C12 H3 119.3 . . ? O402 C65 O401 123.7(16) . . ? O402 C65 C45 120.4(15) . . ? O401 C65 C45 115.8(16) . . ? O501 C43 O502 126.0(17) . . ? O501 C43 C23 118.8(17) . . ? O502 C43 C23 115.2(17) . . ? O303 C22 O304 126.6(16) 2_655 2_655 ? O303 C22 C4 119.7(16) 2_655 . ? O304 C22 C4 113.6(15) 2_655 . ? C1 C6 C5 119.6(15) . . ? C1 C6 C8 126.5(15) . . ? C5 C6 C8 113.9(14) . . ? C6 C1 C2 119.3(16) . . ? C6 C1 C21 123.6(15) . . ? C2 C1 C21 116.5(14) . . ? C55 C54 C53 119.4(16) . . ? C55 C54 C52 126.6(16) . . ? C53 C54 C52 114.0(15) . . ? C17 C16 C15 119.9(17) . . ? C17 C16 C8 126.4(16) . . ? C15 C16 C8 113.7(16) . . ? C48 C49 C50 121.5(15) . . ? C48 C49 C51 126.4(15) . . ? C50 C49 C51 112.1(14) . . ? C46 C45 C50 117.3(16) . . ? C46 C45 C65 116.7(16) . . ? C50 C45 C65 126.1(15) . . ? C49 C50 C45 119.7(15) . . ? C49 C50 C52 113.5(14) . . ? C45 C50 C52 126.6(14) . . ? C5 C7 C9 107.0(13) . . ? C5 C7 C15 104.5(14) . . ? C9 C7 C15 108.8(14) . . ? C5 C7 H27 112.1 . . ? C9 C7 H27 112.1 . . ? C15 C7 H27 112.1 . . ? C47 C48 C49 118.1(15) . . ? C47 C48 C66 115.7(15) . 2_545 ? C49 C48 C66 126.2(15) . 2_545 ? C23 C28 C27 119.9(15) . . ? C23 C28 C30 127.9(15) . . ? C27 C28 C30 112.2(15) . . ? C27 C26 C25 117.9(15) 4_565 4_565 ? C27 C26 C44 124.4(16) 4_565 . ? C25 C26 C44 117.7(15) 4_565 . ? C4 C5 C6 119.2(16) . . ? C4 C5 C7 130.8(16) . . ? C6 C5 C7 110.0(14) . . ? C24 C25 C26 121.5(16) . 4_566 ? C24 C25 H36 119.2 . . ? C26 C25 H36 119.2 4_566 . ? C64 C59 C60 119.4(17) . . ? C64 C59 C51 125.4(16) . . ? C60 C59 C51 114.7(15) . . ? C59 C51 C53 107.2(14) . . ? C59 C51 C49 103.7(14) . . ? C53 C51 C49 103.9(13) . . ? C59 C51 H41 113.7 . . ? C53 C51 H41 113.7 . . ? C49 C51 H41 113.7 . . ? C40 C41 C42 120.9(17) . . ? C40 C41 H42 119.5 . . ? C42 C41 H42 119.5 . . ? C54 C52 C50 107.1(13) . . ? C54 C52 C60 105.3(14) . . ? C50 C52 C60 105.3(13) . . ? C54 C52 H43 112.9 . . ? C50 C52 H43 112.9 . . ? C60 C52 H43 112.9 . . ? C36 C31 C32 124.0(16) . . ? C36 C31 C29 125.0(15) . . ? C32 C31 C29 111.0(15) . . ? C3 C2 C1 119.5(16) . . ? C3 C2 H45 120.2 . . ? C1 C2 H45 120.2 . . ? C20 C15 C16 122.5(17) . . ? C20 C15 C7 125.6(15) . . ? C16 C15 C7 111.7(15) . . ? C60 C61 C62 119.4(16) . . ? C60 C61 H47 120.3 . . ? C62 C61 H47 120.3 . . ? C28 C23 C24 118.8(15) . . ? C28 C23 C43 124.4(15) . . ? C24 C23 C43 116.8(15) . . ? C26 C27 C28 121.6(16) 4_566 . ? C26 C27 C29 125.8(15) 4_566 . ? C28 C27 C29 112.5(15) . . ? C37 C42 C41 118.0(17) . . ? C37 C42 H50 121.0 . . ? C41 C42 H50 121.0 . . ? C63 C62 C61 119.9(17) . . ? C63 C62 H51 120.0 . . ? C61 C62 H51 120.0 . . ? C32 C30 C28 106.1(13) . . ? C32 C30 C38 105.5(14) . . ? C28 C30 C38 105.4(14) . . ? C32 C30 H53 113.1 . . ? C28 C30 H53 113.1 . . ? C38 C30 H53 113.1 . . ? C11 C10 C9 118.6(17) . . ? C11 C10 C8 126.2(16) . . ? C9 C10 C8 115.1(15) . . ? C25 C24 C23 120.2(16) . . ? C25 C24 H57 119.9 . . ? C23 C24 H57 119.9 . . ? C38 C39 C40 119.2(17) . . ? C38 C39 H58 120.4 . . ? C40 C39 H58 120.4 . . ? C37 C29 C31 107.5(14) . . ? C37 C29 C27 104.6(14) . . ? C31 C29 C27 106.4(13) . . ? C37 C29 H59 112.6 . . ? C31 C29 H59 112.6 . . ? C27 C29 H59 112.6 . . ? C31 C36 C35 118.0(16) . . ? C31 C36 H60 121.0 . . ? C35 C36 H60 121.0 . . ? C58 C53 C54 120.2(16) . . ? C58 C53 C51 126.8(16) . . ? C54 C53 C51 112.9(16) . . ? C15 C20 C19 117.3(17) . . ? C15 C20 H62 121.4 . . ? C19 C20 H62 121.4 . . ? C12 C13 C14 122(2) . . ? C12 C13 H63 119.1 . . ? C14 C13 H63 119.1 . . ? C18 C17 C16 117.1(18) . . ? C18 C17 H66 121.4 . . ? C16 C17 H66 121.4 . . ? C55 C56 C57 120.3(19) . . ? C55 C56 H67 119.8 . . ? C57 C56 H67 119.8 . . ? C47 C46 C45 120.3(17) . . ? C47 C46 H68 119.9 . . ? C45 C46 H68 119.9 . . ? C5 C4 C3 120.2(16) . . ? C5 C4 C22 121.8(16) . . ? C3 C4 C22 118.0(15) . . ? C48 C47 C46 122.2(16) . . ? C48 C47 H71 118.9 . . ? C46 C47 H71 118.9 . . ? O503 C44 O504 124.0(15) . . ? O503 C44 C26 120.1(15) . . ? O504 C44 C26 115.5(14) . . ? C56 C55 C54 121.0(18) . . ? C56 C55 H74 119.5 . . ? C54 C55 H74 119.5 . . ? C35 C34 C33 119.6(18) . . ? C35 C34 H75 120.2 . . ? C33 C34 H75 120.2 . . ? C59 C64 C63 118.2(17) . . ? C59 C64 H76 120.9 . . ? C63 C64 H76 120.9 . . ? C2 C3 C4 121.9(16) . . ? C2 C3 H77 119.0 . . ? C4 C3 H77 119.0 . . ? C62 C63 C64 122.2(17) . . ? C62 C63 H80 118.9 . . ? C64 C63 H80 118.9 . . ? C9 C14 C13 116.3(18) . . ? C9 C14 H81 121.8 . . ? C13 C14 H81 121.8 . . ? C10 C11 C12 117.8(17) . . ? C10 C11 H82 121.1 . . ? C12 C11 H82 121.1 . . ? C34 C35 C36 120.1(18) . . ? C34 C35 H83 120.0 . . ? C36 C35 H83 120.0 . . ? C10 C8 C16 106.2(13) . . ? C10 C8 C6 107.2(14) . . ? C16 C8 C6 102.9(13) . . ? C10 C8 H84 113.2 . . ? C16 C8 H84 113.2 . . ? C6 C8 H84 113.2 . . ? C17 C18 C19 122.5(19) . . ? C17 C18 H85 118.7 . . ? C19 C18 H85 118.7 . . ? C53 C58 C57 119.9(17) . . ? C53 C58 H87 120.0 . . ? C57 C58 H87 120.0 . . ? C41 C40 C39 119.6(16) . . ? C41 C40 H89 120.2 . . ? C39 C40 H89 120.2 . . ? C32 C33 C34 122.0(17) . . ? C32 C33 H90 119.0 . . ? C34 C33 H90 119.0 . . ? C37 C38 C39 121.5(17) . . ? C37 C38 C30 113.1(16) . . ? C39 C38 C30 125.3(16) . . ? O404 C66 O403 126.5(15) . . ? O404 C66 C48 119.4(15) . 2 ? O403 C66 C48 114.1(15) . 2 ? C33 C32 C31 116.2(17) . . ? C33 C32 C30 128.8(16) . . ? C31 C32 C30 115.0(16) . . ? C38 C37 C42 120.4(17) . . ? C38 C37 C29 113.1(16) . . ? C42 C37 C29 126.4(16) . . ? C14 C9 C10 124.0(18) . . ? C14 C9 C7 124.7(17) . . ? C10 C9 C7 111.1(16) . . ? C58 C57 C56 119.1(19) . . ? C58 C57 H97 120.4 . . ? C56 C57 H97 120.4 . . ? C20 C19 C18 120.5(18) . . ? C20 C19 H99 119.7 . . ? C18 C19 H99 119.7 . . ? C21 O301 Zn1 131.9(11) . . ? C21 O302 Zn4 124.5(12) . . ? C22 O303 Zn2 129.0(12) 2_645 . ? C43 O501 Zn2 128.7(12) . . ? C43 O502 Zn4 128.6(12) . . ? C66 O403 Zn4 120.6(11) . . ? C44 O504 Zn1 111.5(10) . . ? Zn2 O12 Zn1 108.7(5) . . ? Zn2 O12 Zn4 105.7(5) . . ? Zn1 O12 Zn4 108.1(5) . . ? Zn2 O12 Zn3 111.0(5) . . ? Zn1 O12 Zn3 109.1(5) . . ? Zn4 O12 Zn3 114.0(5) . . ? C65 O402 Zn3 136.6(11) . . ? C65 O401 Zn2 124.3(11) . . ? C44 O503 Zn3 127.3(12) . . ? C22 O304 Zn1 128.7(11) 2_645 . ? C66 O404 Zn3 141.7(10) . . ? O12 Zn1 O504 123.8(4) . . ? O12 Zn1 O304 112.3(5) . . ? O504 Zn1 O304 104.5(5) . . ? O12 Zn1 O301 110.2(5) . . ? O504 Zn1 O301 102.3(5) . . ? O304 Zn1 O301 101.1(5) . . ? O12 Zn1 Zn2 35.4(3) . . ? O504 Zn1 Zn2 136.2(4) . . ? O304 Zn1 Zn2 76.9(3) . . ? O301 Zn1 Zn2 120.6(3) . . ? O12 Zn1 Zn4 36.1(3) . . ? O504 Zn1 Zn4 135.0(3) . . ? O304 Zn1 Zn4 120.3(3) . . ? O301 Zn1 Zn4 74.1(3) . . ? Zn2 Zn1 Zn4 58.80(6) . . ? O12 Zn2 O401 118.0(5) . . ? O12 Zn2 O501 115.3(5) . . ? O401 Zn2 O501 111.4(5) . . ? O12 Zn2 O303 112.5(4) . . ? O401 Zn2 O303 102.3(5) . . ? O501 Zn2 O303 93.9(5) . . ? O12 Zn2 Zn4 37.5(3) . . ? O401 Zn2 Zn4 130.5(3) . . ? O501 Zn2 Zn4 78.8(4) . . ? O303 Zn2 Zn4 125.9(4) . . ? O12 Zn2 Zn1 35.9(3) . . ? O401 Zn2 Zn1 131.5(3) . . ? O501 Zn2 Zn1 117.1(4) . . ? O303 Zn2 Zn1 76.7(3) . . ? Zn4 Zn2 Zn1 60.90(6) . . ? O12 Zn3 O17 173.8(4) . . ? O12 Zn3 O404 97.7(4) . . ? O17 Zn3 O404 86.7(4) . . ? O12 Zn3 O402 99.6(4) . . ? O17 Zn3 O402 84.4(4) . . ? O404 Zn3 O402 93.6(4) . . ? O12 Zn3 O503 88.2(4) . . ? O17 Zn3 O503 86.8(4) . . ? O404 Zn3 O503 99.7(4) . . ? O402 Zn3 O503 163.6(5) . . ? O12 Zn3 O11 86.3(4) . . ? O17 Zn3 O11 89.6(4) . . ? O404 Zn3 O11 174.7(4) . . ? O402 Zn3 O11 82.2(4) . . ? O503 Zn3 O11 83.9(4) . . ? O12 Zn4 O403 117.1(4) . . ? O12 Zn4 O302 115.0(4) . . ? O403 Zn4 O302 98.8(5) . . ? O12 Zn4 O502 111.9(5) . . ? O403 Zn4 O502 116.3(5) . . ? O302 Zn4 O502 94.8(5) . . ? O12 Zn4 Zn2 36.7(3) . . ? O403 Zn4 Zn2 128.5(3) . . ? O302 Zn4 Zn2 131.0(3) . . ? O502 Zn4 Zn2 77.0(4) . . ? O12 Zn4 Zn1 35.8(3) . . ? O403 Zn4 Zn1 131.9(3) . . ? O302 Zn4 Zn1 79.6(3) . . ? O502 Zn4 Zn1 111.7(4) . . ? Zn2 Zn4 Zn1 60.31(6) . . ? C70 O11 Zn3 119.4(11) . . ? O11 C70 N1 126.7(17) . . ? O11 C70 H12 116.6 . . ? N1 C70 H12 116.6 . . ? C70 N1 C72 123.4(18) . . ? C70 N1 C71 118.6(17) . . ? C72 N1 C71 118.0(18) . . ? N1 C71 H11A 109.5 . . ? N1 C71 H11B 109.5 . . ? H11A C71 H11B 109.5 . . ? N1 C71 H11C 109.5 . . ? H11A C71 H11C 109.5 . . ? H11B C71 H11C 109.5 . . ? N1 C72 H4A 109.5 . . ? N1 C72 H4B 109.5 . . ? H4A C72 H4B 109.5 . . ? N1 C72 H500 109.5 . . ? H4A C72 H500 109.5 . . ? H4B C72 H500 109.5 . . ? C67 O17 Zn3 123.2(11) . . ? O17 C67 N2 123.1(16) . . ? O17 C67 H65 118.4 . . ? N2 C67 H65 118.4 . . ? C67 N2 C68 121.6(16) . . ? C67 N2 C69 119.2(15) . . ? C68 N2 C69 119.0(15) . . ? N2 C68 H54A 109.5 . . ? N2 C68 H54B 109.5 . . ? H54A C68 H54B 109.5 . . ? N2 C68 H54C 109.5 . . ? H54A C68 H54C 109.5 . . ? H54B C68 H54C 109.5 . . ? N2 C69 H96A 109.5 . . ? N2 C69 H96B 109.5 . . ? H96A C69 H96B 109.5 . . ? N2 C69 H96C 109.5 . . ? H96A C69 H96C 109.5 . . ? H96B C69 H96C 109.5 . . ? O32 C73 N3 125.3(14) . . ? C73 N3 C75 120.8(12) . . ? C73 N3 C74 121.2(13) . . ? C75 N3 C74 117.9(13) . . ? N3 C74 H15A 109.5 . . ? N3 C74 H15B 109.5 . . ? H15A C74 H15B 109.5 . . ? N3 C74 H15C 109.5 . . ? H15A C74 H15C 109.5 . . ? H15B C74 H15C 109.5 . . ? N3 C75 H88A 109.5 . . ? N3 C75 H88B 109.5 . . ? H88A C75 H88B 109.5 . . ? N3 C75 H88C 109.5 . . ? H88A C75 H88C 109.5 . . ? H88B C75 H88C 109.5 . . ? O9 C76 N4 126.0(14) . . ? O9 C76 H64 117.0 . . ? N4 C76 H64 117.0 . . ? C76 N4 C78 121.9(12) . . ? C76 N4 C77 119.9(12) . . ? C78 N4 C77 117.8(13) . . ? N4 C77 H98A 109.5 . . ? N4 C77 H98B 109.5 . . ? H98A C77 H98B 109.5 . . ? N4 C77 H98C 109.5 . . ? H98A C77 H98C 109.5 . . ? H98B C77 H98C 109.5 . . ? N4 C78 H86A 109.5 . . ? N4 C78 H86B 109.5 . . ? H86A C78 H86B 109.5 . . ? N4 C78 H86C 109.5 . . ? H86A C78 H86C 109.5 . . ? H86B C78 H86C 109.5 . . ? O34 C79 N5 124.2(15) . . ? O34 C79 H70 117.9 . . ? N5 C79 H70 117.9 . . ? C79 N5 C81 120.5(13) . . ? C79 N5 C80 121.4(13) . . ? C81 N5 C80 117.4(13) . . ? N5 C80 H8A 109.5 . . ? N5 C80 H8B 109.5 . . ? H8A C80 H8B 109.5 . . ? N5 C80 H8C 109.5 . . ? H8A C80 H8C 109.5 . . ? H8B C80 H8C 109.5 . . ? N5 C81 H6A 109.5 . . ? N5 C81 H6B 109.5 . . ? H6A C81 H6B 109.5 . . ? N5 C81 H6C 109.5 . . ? H6A C81 H6C 109.5 . . ? H6B C81 H6C 109.5 . . ? O52 C82 N6 126.4(16) . . ? O52 C82 H9 116.8 . . ? N6 C82 H9 116.8 . . ? C82 N6 C84 122.0(14) . . ? C82 N6 C83 121.1(14) . . ? C84 N6 C83 116.8(14) . . ? N6 C83 H18A 109.5 . . ? N6 C83 H18B 109.5 . . ? H18A C83 H18B 109.5 . . ? N6 C83 H18C 109.5 . . ? H18A C83 H18C 109.5 . . ? H18B C83 H18C 109.5 . . ? N6 C84 H5A 109.5 . . ? N6 C84 H5B 109.5 . . ? H5A C84 H5B 109.5 . . ? N6 C84 H5C 109.5 . . ? H5A C84 H5C 109.5 . . ? H5B C84 H5C 109.5 . . ? O4A C85A N7A 126(2) . . ? O4A C85A H17A 116.8 . . ? N7A C85A H17A 116.8 . . ? C85A N7A C86A 122.1(16) . . ? C85A N7A C87A 119.9(17) . . ? C86A N7A C87A 117.9(17) . . ? N7A C86A H16A 109.5 . . ? N7A C86A H16B 109.5 . . ? H16A C86A H16B 109.5 . . ? N7A C86A H16C 109.5 . . ? H16A C86A H16C 109.5 . . ? H16B C86A H16C 109.5 . . ? N7A C87A H10A 109.5 . . ? N7A C87A H10B 109.5 . . ? H10A C87A H10B 109.5 . . ? N7A C87A H10C 109.5 . . ? H10A C87A H10C 109.5 . . ? H10B C87A H10C 109.5 . . ? O4B C85B N7B 125(3) . . ? O4B C85B H17B 117.7 . . ? N7B C85B H17B 117.7 . . ? C85B N7B C87B 120(2) . . ? C85B N7B C86B 121(2) . . ? C87B N7B C86B 117(2) . . ? N7B C86B H16D 109.5 . . ? N7B C86B H16E 109.5 . . ? H16D C86B H16E 109.5 . . ? N7B C86B H16F 109.5 . . ? H16D C86B H16F 109.5 . . ? H16E C86B H16F 109.5 . . ? N7B C87B H10D 109.5 . . ? N7B C87B H10E 109.5 . . ? H10D C87B H10E 109.5 . . ? N7B C87B H10F 109.5 . . ? H10D C87B H10F 109.5 . . ? H10E C87B H10F 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 C5 C6 C1 C2 4(2) . . . . ? C8 C6 C1 C2 -174.0(16) . . . . ? C5 C6 C1 C21 -166.6(16) . . . . ? C8 C6 C1 C21 15(3) . . . . ? O301 C21 C1 C6 32(2) . . . . ? O302 C21 C1 C6 -149.6(16) . . . . ? O301 C21 C1 C2 -138.7(16) . . . . ? O302 C21 C1 C2 40(2) . . . . ? O402 C65 C45 C46 4(2) . . . . ? O401 C65 C45 C46 179.9(15) . . . . ? O402 C65 C45 C50 -176.0(15) . . . . ? O401 C65 C45 C50 0(2) . . . . ? C48 C49 C50 C45 11(3) . . . . ? C51 C49 C50 C45 -166.7(15) . . . . ? C48 C49 C50 C52 -174.4(15) . . . . ? C51 C49 C50 C52 8(2) . . . . ? C46 C45 C50 C49 -11(2) . . . . ? C65 C45 C50 C49 168.8(16) . . . . ? C46 C45 C50 C52 175.1(16) . . . . ? C65 C45 C50 C52 -5(3) . . . . ? C50 C49 C48 C47 -6(3) . . . . ? C51 C49 C48 C47 171.6(17) . . . . ? C50 C49 C48 C66 174.5(16) . . . 2_545 ? C51 C49 C48 C66 -8(3) . . . 2_545 ? C1 C6 C5 C4 -1(3) . . . . ? C8 C6 C5 C4 177.6(16) . . . . ? C1 C6 C5 C7 179.2(15) . . . . ? C8 C6 C5 C7 -3(2) . . . . ? C9 C7 C5 C4 -122(2) . . . . ? C15 C7 C5 C4 123(2) . . . . ? C9 C7 C5 C6 58.2(18) . . . . ? C15 C7 C5 C6 -57.1(17) . . . . ? C61 C60 C59 C64 -6(3) . . . . ? C52 C60 C59 C64 -178.9(16) . . . . ? C61 C60 C59 C51 -178.8(16) . . . . ? C52 C60 C59 C51 8(2) . . . . ? C64 C59 C51 C53 -123.6(19) . . . . ? C60 C59 C51 C53 48.6(19) . . . . ? C64 C59 C51 C49 126.8(18) . . . . ? C60 C59 C51 C49 -61.0(18) . . . . ? C48 C49 C51 C59 -126.6(18) . . . . ? C50 C49 C51 C59 51.1(18) . . . . ? C48 C49 C51 C53 121.5(18) . . . . ? C50 C49 C51 C53 -60.9(18) . . . . ? C55 C54 C52 C50 125.3(17) . . . . ? C53 C54 C52 C50 -56.4(18) . . . . ? C55 C54 C52 C60 -123.0(17) . . . . ? C53 C54 C52 C60 55.3(18) . . . . ? C49 C50 C52 C54 50.1(18) . . . . ? C45 C50 C52 C54 -135.8(17) . . . . ? C49 C50 C52 C60 -61.7(18) . . . . ? C45 C50 C52 C60 112.5(18) . . . . ? C61 C60 C52 C54 127.1(19) . . . . ? C59 C60 C52 C54 -60.7(18) . . . . ? C61 C60 C52 C50 -119.9(19) . . . . ? C59 C60 C52 C50 52.3(19) . . . . ? C6 C1 C2 C3 -3(3) . . . . ? C21 C1 C2 C3 168.1(16) . . . . ? C17 C16 C15 C20 4(3) . . . . ? C8 C16 C15 C20 -177.8(15) . . . . ? C17 C16 C15 C7 179.7(15) . . . . ? C8 C16 C15 C7 -2(2) . . . . ? C5 C7 C15 C20 -123.6(18) . . . . ? C9 C7 C15 C20 122.4(18) . . . . ? C5 C7 C15 C16 61.1(18) . . . . ? C9 C7 C15 C16 -52.9(18) . . . . ? C59 C60 C61 C62 6(3) . . . . ? C52 C60 C61 C62 177.3(16) . . . . ? C27 C28 C23 C24 -1(2) . . . . ? C30 C28 C23 C24 178.7(15) . . . . ? C27 C28 C23 C43 177.7(15) . . . . ? C30 C28 C23 C43 -3(3) . . . . ? O501 C43 C23 C28 151.9(16) . . . . ? O502 C43 C23 C28 -32(2) . . . . ? O501 C43 C23 C24 -30(2) . . . . ? O502 C43 C23 C24 146.9(15) . . . . ? C23 C28 C27 C26 0(2) . . . 4_566 ? C30 C28 C27 C26 -179.2(15) . . . 4_566 ? C23 C28 C27 C29 -177.2(14) . . . . ? C30 C28 C27 C29 3.1(19) . . . . ? C40 C41 C42 C37 -1(3) . . . . ? C60 C61 C62 C63 -4(3) . . . . ? C23 C28 C30 C32 122.3(18) . . . . ? C27 C28 C30 C32 -58.1(18) . . . . ? C23 C28 C30 C38 -126.2(17) . . . . ? C27 C28 C30 C38 53.4(18) . . . . ? C26 C25 C24 C23 -4(3) 4_566 . . . ? C28 C23 C24 C25 3(2) . . . . ? C43 C23 C24 C25 -176.0(15) . . . . ? C36 C31 C29 C37 -125.4(17) . . . . ? C32 C31 C29 C37 54.8(18) . . . . ? C36 C31 C29 C27 123.0(17) . . . . ? C32 C31 C29 C27 -56.8(17) . . . . ? C26 C27 C29 C37 122.6(18) 4_566 . . . ? C28 C27 C29 C37 -59.8(18) . . . . ? C26 C27 C29 C31 -123.9(17) 4_566 . . . ? C28 C27 C29 C31 53.7(17) . . . . ? C32 C31 C36 C35 0(3) . . . . ? C29 C31 C36 C35 180.0(15) . . . . ? C55 C54 C53 C58 4(3) . . . . ? C52 C54 C53 C58 -174.7(15) . . . . ? C55 C54 C53 C51 -179.8(15) . . . . ? C52 C54 C53 C51 2(2) . . . . ? C59 C51 C53 C58 122.0(18) . . . . ? C49 C51 C53 C58 -128.6(18) . . . . ? C59 C51 C53 C54 -54.2(18) . . . . ? C49 C51 C53 C54 55.2(18) . . . . ? C16 C15 C20 C19 -4(3) . . . . ? C7 C15 C20 C19 -179.0(16) . . . . ? C11 C12 C13 C14 1(3) . . . . ? C15 C16 C17 C18 -1(3) . . . . ? C8 C16 C17 C18 -178.5(16) . . . . ? C50 C45 C46 C47 7(3) . . . . ? C65 C45 C46 C47 -173.3(16) . . . . ? C6 C5 C4 C3 -4(3) . . . . ? C7 C5 C4 C3 176.6(17) . . . . ? C6 C5 C4 C22 176.8(16) . . . . ? C7 C5 C4 C22 -3(3) . . . . ? O303 C22 C4 C5 -27(3) 2_655 . . . ? O304 C22 C4 C5 149.6(17) 2_655 . . . ? O303 C22 C4 C3 153.2(17) 2_655 . . . ? O304 C22 C4 C3 -30(2) 2_655 . . . ? C49 C48 C47 C46 1(3) . . . . ? C66 C48 C47 C46 -179.2(16) 2_545 . . . ? C45 C46 C47 C48 -2(3) . . . . ? C27 C26 C44 O503 -148.9(18) 4_565 . . . ? C25 C26 C44 O503 30(2) 4_565 . . . ? C27 C26 C44 O504 37(2) 4_565 . . . ? C25 C26 C44 O504 -143.9(17) 4_565 . . . ? C57 C56 C55 C54 1(3) . . . . ? C53 C54 C55 C56 -3(3) . . . . ? C52 C54 C55 C56 175.4(16) . . . . ? C60 C59 C64 C63 5(3) . . . . ? C51 C59 C64 C63 176.6(16) . . . . ? C1 C2 C3 C4 -1(3) . . . . ? C5 C4 C3 C2 5(3) . . . . ? C22 C4 C3 C2 -175.8(17) . . . . ? C61 C62 C63 C64 3(3) . . . . ? C59 C64 C63 C62 -3(3) . . . . ? C12 C13 C14 C9 -4(3) . . . . ? C9 C10 C11 C12 -1(3) . . . . ? C8 C10 C11 C12 179.6(16) . . . . ? C13 C12 C11 C10 2(3) . . . . ? C33 C34 C35 C36 3(3) . . . . ? C31 C36 C35 C34 -2(3) . . . . ? C11 C10 C8 C16 122.4(18) . . . . ? C9 C10 C8 C16 -56.6(19) . . . . ? C11 C10 C8 C6 -128.1(18) . . . . ? C9 C10 C8 C6 52.9(19) . . . . ? C17 C16 C8 C10 -125.9(18) . . . . ? C15 C16 C8 C10 56.3(18) . . . . ? C17 C16 C8 C6 121.5(18) . . . . ? C15 C16 C8 C6 -56.2(18) . . . . ? C1 C6 C8 C10 125.7(18) . . . . ? C5 C6 C8 C10 -52.4(18) . . . . ? C1 C6 C8 C16 -122.5(18) . . . . ? C5 C6 C8 C16 59.4(18) . . . . ? C16 C17 C18 C19 -2(3) . . . . ? C54 C53 C58 C57 -3(3) . . . . ? C51 C53 C58 C57 -178.6(16) . . . . ? C42 C41 C40 C39 4(3) . . . . ? C38 C39 C40 C41 -7(3) . . . . ? C35 C34 C33 C32 -1(3) . . . . ? C40 C39 C38 C37 6(3) . . . . ? C40 C39 C38 C30 -178.1(17) . . . . ? C32 C30 C38 C37 56(2) . . . . ? C28 C30 C38 C37 -56(2) . . . . ? C32 C30 C38 C39 -120(2) . . . . ? C28 C30 C38 C39 128(2) . . . . ? C34 C33 C32 C31 -1(3) . . . . ? C34 C33 C32 C30 178.9(16) . . . . ? C36 C31 C32 C33 2(3) . . . . ? C29 C31 C32 C33 -178.3(14) . . . . ? C36 C31 C32 C30 -178.2(15) . . . . ? C29 C31 C32 C30 2(2) . . . . ? C28 C30 C32 C33 -124.3(19) . . . . ? C38 C30 C32 C33 124.3(19) . . . . ? C28 C30 C32 C31 55.8(18) . . . . ? C38 C30 C32 C31 -55.7(18) . . . . ? C39 C38 C37 C42 -3(3) . . . . ? C30 C38 C37 C42 -178.9(16) . . . . ? C39 C38 C37 C29 175.2(17) . . . . ? C30 C38 C37 C29 -1(2) . . . . ? C41 C42 C37 C38 0(3) . . . . ? C41 C42 C37 C29 -177.9(18) . . . . ? C31 C29 C37 C38 -55(2) . . . . ? C27 C29 C37 C38 58(2) . . . . ? C31 C29 C37 C42 123.3(19) . . . . ? C27 C29 C37 C42 -123.9(19) . . . . ? C13 C14 C9 C10 4(3) . . . . ? C13 C14 C9 C7 178.6(16) . . . . ? C11 C10 C9 C14 -2(3) . . . . ? C8 C10 C9 C14 177.3(17) . . . . ? C11 C10 C9 C7 -176.9(15) . . . . ? C8 C10 C9 C7 2(2) . . . . ? C5 C7 C9 C14 125.7(19) . . . . ? C15 C7 C9 C14 -121.9(19) . . . . ? C5 C7 C9 C10 -59.2(19) . . . . ? C15 C7 C9 C10 53.2(18) . . . . ? C53 C58 C57 C56 1(2) . . . . ? C55 C56 C57 C58 0(3) . . . . ? C15 C20 C19 C18 1(3) . . . . ? C17 C18 C19 C20 2(3) . . . . ? O302 C21 O301 Zn1 -1(3) . . . . ? C1 C21 O301 Zn1 176.9(10) . . . . ? O301 C21 O302 Zn4 15(2) . . . . ? C1 C21 O302 Zn4 -162.9(11) . . . . ? O502 C43 O501 Zn2 -3(3) . . . . ? C23 C43 O501 Zn2 172.8(10) . . . . ? O501 C43 O502 Zn4 12(3) . . . . ? C23 C43 O502 Zn4 -163.8(10) . . . . ? O404 C66 O403 Zn4 -19(2) . . . . ? C48 C66 O403 Zn4 160.7(10) 2 . . . ? O503 C44 O504 Zn1 4(2) . . . . ? C26 C44 O504 Zn1 177.8(12) . . . . ? O401 C65 O402 Zn3 15(3) . . . . ? C45 C65 O402 Zn3 -169.0(11) . . . . ? O402 C65 O401 Zn2 13(2) . . . . ? C45 C65 O401 Zn2 -163.2(10) . . . . ? O504 C44 O503 Zn3 -62(2) . . . . ? C26 C44 O503 Zn3 124.5(14) . . . . ? O403 C66 O404 Zn3 12(3) . . . . ? C48 C66 O404 Zn3 -167.2(11) 2 . . . ? Zn2 O12 Zn1 O504 123.9(6) . . . . ? Zn4 O12 Zn1 O504 -121.8(6) . . . . ? Zn3 O12 Zn1 O504 2.7(8) . . . . ? Zn2 O12 Zn1 O304 -3.0(7) . . . . ? Zn4 O12 Zn1 O304 111.4(5) . . . . ? Zn3 O12 Zn1 O304 -124.2(5) . . . . ? Zn2 O12 Zn1 O301 -114.8(6) . . . . ? Zn4 O12 Zn1 O301 -0.5(6) . . . . ? Zn3 O12 Zn1 O301 124.0(5) . . . . ? Zn4 O12 Zn1 Zn2 114.3(7) . . . . ? Zn3 O12 Zn1 Zn2 -121.2(8) . . . . ? Zn2 O12 Zn1 Zn4 -114.3(7) . . . . ? Zn3 O12 Zn1 Zn4 124.5(8) . . . . ? C44 O504 Zn1 O12 23.5(14) . . . . ? C44 O504 Zn1 O304 153.6(12) . . . . ? C44 O504 Zn1 O301 -101.3(12) . . . . ? C44 O504 Zn1 Zn2 67.5(13) . . . . ? C44 O504 Zn1 Zn4 -21.6(14) . . . . ? C22 O304 Zn1 O12 5.5(16) 2_645 . . . ? C22 O304 Zn1 O504 -131.1(15) 2_645 . . . ? C22 O304 Zn1 O301 122.9(15) 2_645 . . . ? C22 O304 Zn1 Zn2 3.7(14) 2_645 . . . ? C22 O304 Zn1 Zn4 44.9(16) 2_645 . . . ? C21 O301 Zn1 O12 -6.8(16) . . . . ? C21 O301 Zn1 O504 126.6(15) . . . . ? C21 O301 Zn1 O304 -125.7(15) . . . . ? C21 O301 Zn1 Zn2 -44.5(16) . . . . ? C21 O301 Zn1 Zn4 -7.1(14) . . . . ? Zn1 O12 Zn2 O401 -123.0(5) . . . . ? Zn4 O12 Zn2 O401 121.1(5) . . . . ? Zn3 O12 Zn2 O401 -3.1(7) . . . . ? Zn1 O12 Zn2 O501 101.9(6) . . . . ? Zn4 O12 Zn2 O501 -14.0(6) . . . . ? Zn3 O12 Zn2 O501 -138.2(5) . . . . ? Zn1 O12 Zn2 O303 -4.3(7) . . . . ? Zn4 O12 Zn2 O303 -120.2(5) . . . . ? Zn3 O12 Zn2 O303 115.7(5) . . . . ? Zn1 O12 Zn2 Zn4 115.9(7) . . . . ? Zn3 O12 Zn2 Zn4 -124.1(7) . . . . ? Zn4 O12 Zn2 Zn1 -115.9(7) . . . . ? Zn3 O12 Zn2 Zn1 120.0(8) . . . . ? C65 O401 Zn2 O12 -17.3(13) . . . . ? C65 O401 Zn2 O501 119.4(12) . . . . ? C65 O401 Zn2 O303 -141.4(12) . . . . ? C65 O401 Zn2 Zn4 26.0(14) . . . . ? C65 O401 Zn2 Zn1 -58.3(13) . . . . ? C43 O501 Zn2 O12 5.5(15) . . . . ? C43 O501 Zn2 O401 -132.5(14) . . . . ? C43 O501 Zn2 O303 122.7(14) . . . . ? C43 O501 Zn2 Zn4 -3.2(13) . . . . ? C43 O501 Zn2 Zn1 45.6(15) . . . . ? C22 O303 Zn2 O12 17.0(16) 2_645 . . . ? C22 O303 Zn2 O401 144.6(15) 2_645 . . . ? C22 O303 Zn2 O501 -102.5(15) 2_645 . . . ? C22 O303 Zn2 Zn4 -23.6(16) 2_645 . . . ? C22 O303 Zn2 Zn1 14.4(14) 2_645 . . . ? O504 Zn1 Zn2 O12 -85.4(7) . . . . ? O304 Zn1 Zn2 O12 177.2(6) . . . . ? O301 Zn1 Zn2 O12 81.9(7) . . . . ? Zn4 Zn1 Zn2 O12 38.8(5) . . . . ? O12 Zn1 Zn2 O401 81.2(7) . . . . ? O504 Zn1 Zn2 O401 -4.2(7) . . . . ? O304 Zn1 Zn2 O401 -101.7(6) . . . . ? O301 Zn1 Zn2 O401 163.0(6) . . . . ? Zn4 Zn1 Zn2 O401 120.0(5) . . . . ? O12 Zn1 Zn2 O501 -96.5(7) . . . . ? O504 Zn1 Zn2 O501 178.1(6) . . . . ? O304 Zn1 Zn2 O501 80.7(5) . . . . ? O301 Zn1 Zn2 O501 -14.6(6) . . . . ? Zn4 Zn1 Zn2 O501 -57.6(4) . . . . ? O12 Zn1 Zn2 O303 175.9(6) . . . . ? O504 Zn1 Zn2 O303 90.5(6) . . . . ? O304 Zn1 Zn2 O303 -6.9(5) . . . . ? O301 Zn1 Zn2 O303 -102.2(5) . . . . ? Zn4 Zn1 Zn2 O303 -145.2(3) . . . . ? O12 Zn1 Zn2 Zn4 -38.8(5) . . . . ? O504 Zn1 Zn2 Zn4 -124.2(5) . . . . ? O304 Zn1 Zn2 Zn4 138.3(3) . . . . ? O301 Zn1 Zn2 Zn4 43.0(4) . . . . ? Zn2 O12 Zn3 O17 -113(4) . . . . ? Zn1 O12 Zn3 O17 7(5) . . . . ? Zn4 O12 Zn3 O17 127(4) . . . . ? Zn2 O12 Zn3 O404 111.7(5) . . . . ? Zn1 O12 Zn3 O404 -128.6(5) . . . . ? Zn4 O12 Zn3 O404 -7.6(6) . . . . ? Zn2 O12 Zn3 O402 16.7(6) . . . . ? Zn1 O12 Zn3 O402 136.4(5) . . . . ? Zn4 O12 Zn3 O402 -102.6(5) . . . . ? Zn2 O12 Zn3 O503 -148.7(5) . . . . ? Zn1 O12 Zn3 O503 -29.0(6) . . . . ? Zn4 O12 Zn3 O503 92.0(6) . . . . ? Zn2 O12 Zn3 O11 -64.7(5) . . . . ? Zn1 O12 Zn3 O11 55.0(6) . . . . ? Zn4 O12 Zn3 O11 176.0(5) . . . . ? C66 O404 Zn3 O12 3.4(17) . . . . ? C66 O404 Zn3 O17 -172.2(17) . . . . ? C66 O404 Zn3 O402 103.6(17) . . . . ? C66 O404 Zn3 O503 -86.0(17) . . . . ? C66 O404 Zn3 O11 141(4) . . . . ? C65 O402 Zn3 O12 -31.0(16) . . . . ? C65 O402 Zn3 O17 144.2(16) . . . . ? C65 O402 Zn3 O404 -129.4(16) . . . . ? C65 O402 Zn3 O503 86(2) . . . . ? C65 O402 Zn3 O11 53.9(16) . . . . ? C44 O503 Zn3 O12 75.0(14) . . . . ? C44 O503 Zn3 O17 -101.4(14) . . . . ? C44 O503 Zn3 O404 172.5(13) . . . . ? C44 O503 Zn3 O402 -44(2) . . . . ? C44 O503 Zn3 O11 -11.5(14) . . . . ? Zn2 O12 Zn4 O403 -118.8(5) . . . . ? Zn1 O12 Zn4 O403 124.9(5) . . . . ? Zn3 O12 Zn4 O403 3.4(7) . . . . ? Zn2 O12 Zn4 O302 125.9(5) . . . . ? Zn1 O12 Zn4 O302 9.6(7) . . . . ? Zn3 O12 Zn4 O302 -111.9(6) . . . . ? Zn2 O12 Zn4 O502 19.2(6) . . . . ? Zn1 O12 Zn4 O502 -97.1(5) . . . . ? Zn3 O12 Zn4 O502 141.4(5) . . . . ? Zn1 O12 Zn4 Zn2 -116.3(7) . . . . ? Zn3 O12 Zn4 Zn2 122.3(7) . . . . ? Zn2 O12 Zn4 Zn1 116.3(7) . . . . ? Zn3 O12 Zn4 Zn1 -121.5(7) . . . . ? C66 O403 Zn4 O12 10.9(13) . . . . ? C66 O403 Zn4 O302 134.9(12) . . . . ? C66 O403 Zn4 O502 -125.3(12) . . . . ? C66 O403 Zn4 Zn2 -31.1(13) . . . . ? C66 O403 Zn4 Zn1 51.0(13) . . . . ? C21 O302 Zn4 O12 -19.6(14) . . . . ? C21 O302 Zn4 O403 -145.1(13) . . . . ? C21 O302 Zn4 O502 97.3(13) . . . . ? C21 O302 Zn4 Zn2 20.4(15) . . . . ? C21 O302 Zn4 Zn1 -13.9(12) . . . . ? C43 O502 Zn4 O12 -22.0(15) . . . . ? C43 O502 Zn4 O403 116.4(14) . . . . ? C43 O502 Zn4 O302 -141.4(14) . . . . ? C43 O502 Zn4 Zn2 -10.3(14) . . . . ? C43 O502 Zn4 Zn1 -60.6(14) . . . . ? O401 Zn2 Zn4 O12 -84.3(6) . . . . ? O501 Zn2 Zn4 O12 167.1(6) . . . . ? O303 Zn2 Zn4 O12 80.4(6) . . . . ? Zn1 Zn2 Zn4 O12 37.1(5) . . . . ? O12 Zn2 Zn4 O403 84.7(6) . . . . ? O401 Zn2 Zn4 O403 0.5(6) . . . . ? O501 Zn2 Zn4 O403 -108.2(5) . . . . ? O303 Zn2 Zn4 O403 165.1(5) . . . . ? Zn1 Zn2 Zn4 O403 121.9(4) . . . . ? O12 Zn2 Zn4 O302 -76.8(6) . . . . ? O401 Zn2 Zn4 O302 -161.1(6) . . . . ? O501 Zn2 Zn4 O302 90.3(6) . . . . ? O303 Zn2 Zn4 O302 3.6(6) . . . . ? Zn1 Zn2 Zn4 O302 -39.6(4) . . . . ? O12 Zn2 Zn4 O502 -161.8(6) . . . . ? O401 Zn2 Zn4 O502 113.9(6) . . . . ? O501 Zn2 Zn4 O502 5.3(5) . . . . ? O303 Zn2 Zn4 O502 -81.4(5) . . . . ? Zn1 Zn2 Zn4 O502 -124.6(3) . . . . ? O12 Zn2 Zn4 Zn1 -37.1(5) . . . . ? O401 Zn2 Zn4 Zn1 -121.4(4) . . . . ? O501 Zn2 Zn4 Zn1 129.9(3) . . . . ? O303 Zn2 Zn4 Zn1 43.3(4) . . . . ? O504 Zn1 Zn4 O12 87.9(7) . . . . ? O304 Zn1 Zn4 O12 -86.7(6) . . . . ? O301 Zn1 Zn4 O12 179.5(6) . . . . ? Zn2 Zn1 Zn4 O12 -38.1(5) . . . . ? O12 Zn1 Zn4 O403 -78.7(7) . . . . ? O504 Zn1 Zn4 O403 9.2(7) . . . . ? O304 Zn1 Zn4 O403 -165.4(6) . . . . ? O301 Zn1 Zn4 O403 100.9(6) . . . . ? Zn2 Zn1 Zn4 O403 -116.8(5) . . . . ? O12 Zn1 Zn4 O302 -171.2(6) . . . . ? O504 Zn1 Zn4 O302 -83.3(6) . . . . ? O304 Zn1 Zn4 O302 102.1(5) . . . . ? O301 Zn1 Zn4 O302 8.3(5) . . . . ? Zn2 Zn1 Zn4 O302 150.7(4) . . . . ? O12 Zn1 Zn4 O502 97.8(6) . . . . ? O504 Zn1 Zn4 O502 -174.4(6) . . . . ? O304 Zn1 Zn4 O502 11.0(6) . . . . ? O301 Zn1 Zn4 O502 -82.7(5) . . . . ? Zn2 Zn1 Zn4 O502 59.6(4) . . . . ? O12 Zn1 Zn4 Zn2 38.1(5) . . . . ? O504 Zn1 Zn4 Zn2 126.0(5) . . . . ? O304 Zn1 Zn4 Zn2 -48.6(4) . . . . ? O301 Zn1 Zn4 Zn2 -142.4(4) . . . . ? O12 Zn3 O11 C70 138.9(13) . . . . ? O17 Zn3 O11 C70 -45.7(13) . . . . ? O404 Zn3 O11 C70 1(5) . . . . ? O402 Zn3 O11 C70 38.7(12) . . . . ? O503 Zn3 O11 C70 -132.5(13) . . . . ? Zn3 O11 C70 N1 -140.2(15) . . . . ? O11 C70 N1 C72 178.9(19) . . . . ? O11 C70 N1 C71 -1(3) . . . . ? O12 Zn3 O17 C67 -58(5) . . . . ? O404 Zn3 O17 C67 77.0(13) . . . . ? O402 Zn3 O17 C67 171.0(13) . . . . ? O503 Zn3 O17 C67 -22.9(13) . . . . ? O11 Zn3 O17 C67 -106.8(13) . . . . ? Zn3 O17 C67 N2 -179.6(12) . . . . ? O17 C67 N2 C68 4(3) . . . . ? O17 C67 N2 C69 177.8(16) . . . . ? O32 C73 N3 C75 175.4(18) . . . . ? O32 C73 N3 C74 -1(3) . . . . ? O9 C76 N4 C78 -178.4(18) . . . . ? O9 C76 N4 C77 -6(3) . . . . ? O34 C79 N5 C81 178.6(19) . . . . ? O34 C79 N5 C80 8(3) . . . . ? O52 C82 N6 C84 -179(2) . . . . ? O52 C82 N6 C83 1(3) . . . . ? O4A C85A N7A C86A 3(5) . . . . ? O4A C85A N7A C87A 180(3) . . . . ? O4B C85B N7B C87B 151(7) . . . . ? O4B C85B N7B C86B -15(10) . . . . ? _diffrn_measured_fraction_theta_max 0.972 _diffrn_reflns_theta_full 22.54 _diffrn_measured_fraction_theta_full 0.972 _refine_diff_density_max 1.918 _refine_diff_density_min -1.252 _refine_diff_density_rms 0.256 data_mo_mm157_0m _database_code_depnum_ccdc_archive 'CCDC 918434' #TrackingRef 'TMOF-2b.cif' _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common TMOF-2b _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C73 H52.25 N2.25 O15.25 Zn4' _chemical_formula_weight 1466.40 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn 0.2839 1.4301 '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' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_H-M_alt 'P 21' _space_group_name_Hall 'P 2yb' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 23.310(2) _cell_length_b 15.3407(15) _cell_length_c 23.684(2) _cell_angle_alpha 90 _cell_angle_beta 113.845(3) _cell_angle_gamma 90 _cell_volume 7746.2(13) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9151 _cell_measurement_theta_min 2.30 _cell_measurement_theta_max 26.32 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.257 _exptl_crystal_F_000 2992 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.110 _exptl_crystal_size_min 0.020 _exptl_absorpt_coefficient_mu 1.283 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.813 _exptl_absorpt_correction_T_max 0.975 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Bruker APEX DUO' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 119076 _diffrn_reflns_av_unetI/netI 0.0710 _diffrn_reflns_av_R_equivalents 0.0723 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_theta_min 1.588 _diffrn_reflns_theta_max 26.470 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 1.000 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_Laue_measured_fraction_full 1.000 _diffrn_reflns_point_group_measured_fraction_max 0.991 _diffrn_reflns_point_group_measured_fraction_full 1.000 _reflns_number_total 31729 _reflns_number_gt 26110 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.920 _reflns_Friedel_fraction_max 0.989 _reflns_Friedel_fraction_full 0.999 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. These statistics refer to single and composite reflections containing twin component 1 only. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. 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. It should be noted that in the cif-check output there are a number of alerts. Alerts involing 'Large Non-Solvent' ratios, "Large Hirshfeld Differences' and 'Large voids' are to be expected in a porous structure, such as a MOF. Due to the large solvent accessible pore space, solvent becomes entrapped in these voids, and motion of such molecules is observed. This gives rise to the alerts observed in the cif-check output. MERG 2 TWIN BASF 0.67458 ISOR ISOR 0.01 C11A C14A C15A C12B O19B C143 ISOR 0.01 C10A O12A O20B O20A C22A C22B ISOR 0.01 O19A O12B SIMU EXYZ C1A C1B EADP C1A C1B EXYZ C2A C6B EADP C2A C6B EXYZ C3A C5B EADP C3A C5B EXYZ C4A C4B EADP C4A C4B EXYZ C5A C3B EADP C5A C3B EXYZ C6A C2B EADP C6A C2B EXYZ C21A C21B EADP C21A C21B EXYZ C22A C22B EADP C22A C22B EXYZ C142 C145 EADP C142 C145 EXYZ C110 C210 EADP C110 C210 EXYZ C66A C66B EADP C66A C66B EXYZ N4A N4B EADP N4A N4B FLAT O27 C133 N1 C134 C135 FLAT O31 C148 N5 C149 C150 FLAT O28 C136 N2 C137 C138 DFIX 2.100 0.02 O11B ZN5 DFIX 2.100 0.02 O12A ZN8 DFIX 2.100 0.02 O11A ZN5 DFIX 2.100 0.02 O20B ZN8 DFIX 2.100 0.02 O12B ZN8 DFIX 2.100 0.02 O19B ZN3 FMAP 2 PLAN 20 SIZE 0.02 0.11 0.15 ACTA BOND $H CONF WGHT 0.14400 22.12710 L.S. 20 TEMP -183.00 FVAR 0.16726 0.42576 0.42882 0.55628 0.44562 0.64077 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1440P)^2^+22.1271P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.676(19) _chemical_absolute_configuration ? _refine_ls_number_reflns 31729 _refine_ls_number_parameters 1915 _refine_ls_number_restraints 3502 _refine_ls_R_factor_all 0.0946 _refine_ls_R_factor_gt 0.0750 _refine_ls_wR_factor_ref 0.2219 _refine_ls_wR_factor_gt 0.2051 _refine_ls_goodness_of_fit_ref 1.032 _refine_ls_restrained_S_all 4.552 _refine_ls_shift/su_max 0.012 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O25 O 0.3473(3) 0.7845(5) 0.5870(3) 0.0181(15) Uani 1 1 d . U . . . O26 O 0.1646(3) 0.2896(5) 0.9070(3) 0.0178(14) Uani 1 1 d . U . . . Zn1 Zn 0.34135(5) 0.82552(8) 0.50787(5) 0.0178(3) Uani 1 1 d . U . . . Zn2 Zn 0.39112(5) 0.87092(8) 0.64768(5) 0.0161(2) Uani 1 1 d . U . . . Zn3 Zn 0.83008(6) 0.79245(8) 1.00899(6) 0.0217(3) Uani 1 1 d D U . . . Zn4 Zn 0.39979(5) 0.67299(8) 0.60785(5) 0.0172(3) Uani 1 1 d . U . . . Zn5 Zn 0.24644(5) 0.26830(9) 0.90713(5) 0.0190(3) Uani 1 1 d D U . . . Zn6 Zn 0.26504(6) 0.76562(9) 0.58576(6) 0.0228(3) Uani 1 1 d . U . . . Zn7 Zn 0.11111(6) 0.19359(9) 0.86654(6) 0.0222(3) Uani 1 1 d . U . . . Zn8 Zn 0.13276(6) 0.40010(9) 0.86300(6) 0.0252(3) Uani 1 1 d D U . . . O27 O 0.2208(9) 0.4558(13) 0.9216(12) 0.150(10) Uani 1 1 d D U . . . C133 C 0.2413(13) 0.4917(19) 0.9696(13) 0.172(15) Uani 1 1 d D U . . . H133 H 0.2098 0.5040 0.9843 0.206 Uiso 1 1 calc R U . . . N1 N 0.2969(9) 0.5189(14) 1.0080(11) 0.109(8) Uani 1 1 d D U . . . C134 C 0.3522(15) 0.510(3) 0.9938(19) 0.19(2) Uani 1 1 d D U . . . H13A H 0.3885 0.5364 1.0272 0.288 Uiso 1 1 calc R U . . . H13B H 0.3447 0.5405 0.9550 0.288 Uiso 1 1 calc R U . . . H13C H 0.3604 0.4486 0.9898 0.288 Uiso 1 1 calc R U . . . C135 C 0.3111(15) 0.562(2) 1.0637(12) 0.130(12) Uani 1 1 d D U . . . H13D H 0.3557 0.5772 1.0819 0.195 Uiso 1 1 calc R U . . . H13E H 0.3016 0.5240 1.0920 0.195 Uiso 1 1 calc R U . . . H13F H 0.2859 0.6154 1.0563 0.195 Uiso 1 1 calc R U . . . O28 O 0.3312(6) 0.6185(7) 0.5215(4) 0.048(3) Uani 1 1 d D U . . . C136 C 0.2777(12) 0.5923(17) 0.5026(14) 0.163(14) Uani 1 1 d D U . . . H136 H 0.2477 0.6337 0.4780 0.195 Uiso 1 1 calc R U . . . N2 N 0.2523(11) 0.5168(15) 0.5094(14) 0.173(13) Uani 1 1 d D U . . . C137 C 0.3001(8) 0.4535(11) 0.5476(8) 0.057(4) Uani 1 1 d D U . . . H13G H 0.2793 0.3999 0.5520 0.086 Uiso 1 1 calc R U . . . H13H H 0.3239 0.4786 0.5885 0.086 Uiso 1 1 calc R U . . . H13I H 0.3286 0.4399 0.5278 0.086 Uiso 1 1 calc R U . . . C138 C 0.1914(14) 0.484(3) 0.493(2) 0.23(2) Uani 1 1 d D U . . . H13J H 0.1940 0.4242 0.5092 0.338 Uiso 1 1 calc R U . . . H13K H 0.1689 0.4834 0.4484 0.338 Uiso 1 1 calc R U . . . H13L H 0.1690 0.5208 0.5115 0.338 Uiso 1 1 calc R U . . . O29 O 0.4586(5) 0.5661(6) 0.6114(5) 0.044(2) Uani 1 1 d D U . . . C139 C 0.4519(7) 0.5109(10) 0.5738(7) 0.052(4) Uani 1 1 d D U . . . H139 H 0.4122 0.5096 0.5399 0.062 Uiso 1 1 calc R U . . . N3 N 0.4926(5) 0.4515(7) 0.5731(5) 0.032(2) Uani 1 1 d D U . . . C140 C 0.5580(7) 0.4483(11) 0.6166(7) 0.051(4) Uani 1 1 d D U . . . H14A H 0.5787 0.3985 0.6068 0.076 Uiso 1 1 calc R U . . . H14B H 0.5604 0.4421 0.6586 0.076 Uiso 1 1 calc R U . . . H14C H 0.5791 0.5023 0.6135 0.076 Uiso 1 1 calc R U . . . C141 C 0.4750(9) 0.3850(11) 0.5276(8) 0.071(6) Uani 1 1 d D U . . . H14D H 0.5111 0.3472 0.5345 0.106 Uiso 1 1 calc R U . . . H14E H 0.4608 0.4115 0.4865 0.106 Uiso 1 1 calc R U . . . H14F H 0.4409 0.3503 0.5303 0.106 Uiso 1 1 calc R U . . . O30A O 0.8117(9) 0.8812(13) 0.9454(6) 0.028(5) Uani 0.43(2) 1 d D U P A 1 C142 C 0.7797(6) 0.8758(11) 0.8913(5) 0.050(4) Uani 0.43(2) 1 d D U P A 1 H142 H 0.7671 0.8165 0.8848 0.060 Uiso 0.43(2) 1 calc R U P A 1 N4A N 0.7538(7) 0.9117(9) 0.8373(5) 0.062(4) Uani 0.43(2) 1 d D U P A 1 C143 C 0.7918(19) 0.995(2) 0.8420(19) 0.061(11) Uani 0.43(2) 1 d D U P A 1 H14G H 0.7746 1.0256 0.8024 0.091 Uiso 0.43(2) 1 calc R U P A 1 H14H H 0.8356 0.9794 0.8521 0.091 Uiso 0.43(2) 1 calc R U P A 1 H14I H 0.7893 1.0323 0.8744 0.091 Uiso 0.43(2) 1 calc R U P A 1 C144 C 0.7203(18) 0.885(2) 0.7776(10) 0.047(9) Uani 0.43(2) 1 d D U P A 1 H14J H 0.7092 0.9365 0.7504 0.071 Uiso 0.43(2) 1 calc R U P A 1 H14K H 0.6819 0.8559 0.7747 0.071 Uiso 0.43(2) 1 calc R U P A 1 H14L H 0.7457 0.8453 0.7652 0.071 Uiso 0.43(2) 1 calc R U P A 1 O30B O 0.7683(8) 0.8434(11) 0.9278(7) 0.035(5) Uani 0.57(2) 1 d D U P A 2 C145 C 0.7797(6) 0.8758(11) 0.8913(5) 0.050(4) Uani 0.57(2) 1 d D U P A 2 H145 H 0.8240 0.8778 0.9046 0.060 Uiso 0.57(2) 1 calc R U P A 2 N4B N 0.7538(7) 0.9117(9) 0.8373(5) 0.062(4) Uani 0.57(2) 1 d D U P A 2 C146 C 0.6856(12) 0.8808(19) 0.8039(14) 0.083(15) Uani 0.57(2) 1 d D U P A 2 H14M H 0.6666 0.9084 0.7632 0.125 Uiso 0.57(2) 1 calc R U P A 2 H14N H 0.6618 0.8969 0.8283 0.125 Uiso 0.57(2) 1 calc R U P A 2 H14O H 0.6848 0.8173 0.7990 0.125 Uiso 0.57(2) 1 calc R U P A 2 C147 C 0.769(2) 0.937(4) 0.7880(16) 0.123(17) Uani 0.57(2) 1 d D U P A 2 H14P H 0.7312 0.9619 0.7551 0.185 Uiso 0.57(2) 1 calc R U P A 2 H14Q H 0.7831 0.8867 0.7723 0.185 Uiso 0.57(2) 1 calc R U P A 2 H14R H 0.8018 0.9815 0.8023 0.185 Uiso 0.57(2) 1 calc R U P A 2 O13 O 0.4501(4) 0.7406(6) 0.5594(4) 0.0293(19) Uani 1 1 d . U . . . O14 O 0.3831(4) 0.7640(6) 0.4619(4) 0.0283(17) Uani 1 1 d . U . . . O15 O 0.4176(4) 0.9739(5) 0.6138(4) 0.0276(18) Uani 1 1 d . U . . . O16 O 0.3743(4) 0.9453(5) 0.5126(3) 0.0250(17) Uani 1 1 d . U . . . C67 C 0.4702(5) 0.6675(8) 0.4809(5) 0.023(2) Uani 1 1 d . U . . . C68 C 0.5340(5) 0.6606(8) 0.5193(5) 0.026(2) Uani 1 1 d . U . . . H68 H 0.5514 0.6966 0.5549 0.031 Uiso 1 1 calc R U . . . C69 C 0.5723(6) 0.6019(8) 0.5062(6) 0.029(3) Uani 1 1 d . U . . . H69 H 0.6151 0.5958 0.5337 0.035 Uiso 1 1 calc R U . . . C70 C 0.4527(6) 1.0513(8) 0.5483(5) 0.026(2) Uani 1 1 d . U . . . C71 C 0.5169(5) 1.0583(7) 0.5870(5) 0.023(2) Uani 1 1 d . U . . . C72 C 0.4445(6) 0.6160(8) 0.4273(5) 0.026(2) Uani 1 1 d . U . . . C73 C 0.3763(6) 0.6128(9) 0.3811(6) 0.032(3) Uani 1 1 d . U . . . H73 H 0.3488 0.6540 0.3916 0.039 Uiso 1 1 calc R U . . . C74 C 0.5532(5) 1.0042(8) 0.6456(5) 0.026(2) Uani 1 1 d . U . . . H74 H 0.5259 0.9628 0.6561 0.031 Uiso 1 1 calc R U . . . C75 C 0.3572(5) 0.5171(8) 0.3812(5) 0.026(2) Uani 1 1 d . U . . . C76 C 0.6032(5) 0.9596(8) 0.6327(5) 0.026(2) Uani 1 1 d . U . . . C77 C 0.6145(6) 0.8694(9) 0.6339(5) 0.032(3) Uani 1 1 d . U . . . H77 H 0.5883 0.8301 0.6436 0.039 Uiso 1 1 calc R U . . . C78 C 0.6624(7) 0.8382(10) 0.6215(6) 0.041(3) Uani 1 1 d . U . . . H78 H 0.6693 0.7771 0.6223 0.049 Uiso 1 1 calc R U . . . C79 C 0.7021(7) 0.8952(10) 0.6073(7) 0.046(3) Uani 1 1 d . U . . . H79 H 0.7350 0.8726 0.5978 0.055 Uiso 1 1 calc R U . . . C80 C 0.3072(6) 0.4858(10) 0.3927(6) 0.039(3) Uani 1 1 d . U . . . H80 H 0.2796 0.5249 0.4004 0.047 Uiso 1 1 calc R U . . . C81 C 0.3757(6) 0.6292(9) 0.3179(6) 0.034(3) Uani 1 1 d . U . . . C82 C 0.5848(6) 1.0697(9) 0.6954(6) 0.032(3) Uani 1 1 d . U . . . C83 C 0.5783(8) 1.0782(12) 0.7516(7) 0.049(4) Uani 1 1 d . U . . . H83 H 0.5518 1.0403 0.7621 0.059 Uiso 1 1 calc R U . . . C84 C 0.6134(9) 1.1467(13) 0.7927(8) 0.060(5) Uani 1 1 d . U . . . H84 H 0.6107 1.1530 0.8315 0.072 Uiso 1 1 calc R U . . . C85 C 0.6497(10) 1.2016(12) 0.7780(8) 0.065(5) Uani 1 1 d . U . . . H85 H 0.6714 1.2463 0.8064 0.077 Uiso 1 1 calc R U . . . C86 C 0.3434(7) 0.6954(10) 0.2774(7) 0.046(3) Uani 1 1 d . U . . . H86 H 0.3175 0.7350 0.2873 0.055 Uiso 1 1 calc R U . . . C87 C 0.4301(6) 0.7296(8) 0.5012(5) 0.026(2) Uani 1 1 d . U . . . C88 C 0.4125(5) 0.9844(7) 0.5607(5) 0.022(2) Uani 1 1 d . U . . . O17 O 0.0797(5) 0.1364(6) 0.9226(4) 0.038(2) Uani 1 1 d . U . . . O18 O 0.8698(4) 0.6938(5) 0.9829(4) 0.0255(17) Uani 1 1 d . U . . . C89 C -0.0587(6) 0.5805(7) 0.9949(6) 0.027(3) Uani 1 1 d . U . . . C90 C -0.0375(5) 0.6094(7) 0.9519(5) 0.024(2) Uani 1 1 d . U . . . H90 H -0.0505 0.6648 0.9332 0.029 Uiso 1 1 calc R U . . . C91 C 0.0027(5) 0.5591(7) 0.9354(5) 0.023(2) Uani 1 1 d . U . . . H91 H 0.0189 0.5822 0.9076 0.027 Uiso 1 1 calc R U . . . C92 C 0.0196(5) 0.4765(8) 0.9584(5) 0.026(2) Uani 1 1 d . U . . . C93 C -0.0051(6) 0.4418(8) 0.9981(6) 0.032(3) Uani 1 1 d . U . . . C94 C -0.0435(6) 0.4938(8) 1.0169(7) 0.033(3) Uani 1 1 d . U . . . C95 C -0.0673(8) 0.4483(10) 1.0600(8) 0.054(4) Uani 1 1 d . U . . . H95 H -0.0938 0.4866 1.0739 0.065 Uiso 1 1 calc R U . . . C96 C 0.0016(6) 0.3491(8) 1.0246(7) 0.034(3) Uani 1 1 d . U . . . H96 H 0.0283 0.3109 1.0109 0.040 Uiso 1 1 calc R U . . . C97 C -0.1036(8) 0.3673(11) 1.0218(9) 0.059(5) Uani 1 1 d . U . . . C98 C -0.0671(7) 0.3152(10) 1.0026(8) 0.052(4) Uani 1 1 d . U . . . C99 C -0.0922(8) 0.2424(11) 0.9693(11) 0.076(6) Uani 1 1 d . U . . . H99 H -0.0667 0.2057 0.9568 0.091 Uiso 1 1 calc R U . . . C100 C -0.1544(10) 0.2207(14) 0.9532(16) 0.114(10) Uani 1 1 d . U . . . H100 H -0.1732 0.1719 0.9278 0.137 Uiso 1 1 calc R U . . . C101 C -0.1897(10) 0.2771(17) 0.9777(15) 0.110(9) Uani 1 1 d . U . . . H101 H -0.2312 0.2608 0.9711 0.132 Uiso 1 1 calc R U . . . C102 C -0.1665(9) 0.3491(13) 1.0082(11) 0.074(6) Uani 1 1 d . U . . . H102 H -0.1914 0.3872 1.0205 0.089 Uiso 1 1 calc R U . . . C103 C -0.0100(9) 0.4135(10) 1.1127(7) 0.049(4) Uani 1 1 d . U . . . C104 C 0.0280(7) 0.3603(8) 1.0944(7) 0.042(3) Uani 1 1 d . U . . . C105 C 0.0838(8) 0.3243(10) 1.1364(7) 0.048(4) Uani 1 1 d . U . . . H105 H 0.1088 0.2883 1.1227 0.057 Uiso 1 1 calc R U . . . C106 C 0.1025(11) 0.3427(11) 1.2001(8) 0.070(6) Uani 1 1 d . U . . . H106 H 0.1406 0.3201 1.2298 0.084 Uiso 1 1 calc R U . . . C107 C 0.0648(12) 0.3932(11) 1.2177(8) 0.071(6) Uani 1 1 d . U . . . H107 H 0.0766 0.4040 1.2605 0.086 Uiso 1 1 calc R U . . . C108 C 0.0097(11) 0.4296(11) 1.1758(9) 0.064(5) Uani 1 1 d . U . . . H108 H -0.0148 0.4657 1.1900 0.077 Uiso 1 1 calc R U . . . C109 C 0.0921(5) 0.1406(7) 0.9789(6) 0.024(2) Uani 1 1 d . U . . . O19A O 0.1031(8) 0.3754(12) 0.9858(8) 0.035(5) Uani 0.56(4) 1 d D U P B 7 C110 C 0.0682(5) 0.4292(8) 0.9422(6) 0.033(3) Uani 0.56(4) 1 d D U P B 7 O20A O 0.0824(13) 0.4602(16) 0.9006(11) 0.032(6) Uani 0.56(4) 1 d D U P B 7 O19B O 0.0802(12) 0.3491(12) 0.9528(13) 0.038(7) Uani 0.44(4) 1 d D U P B 8 C210 C 0.0682(5) 0.4292(8) 0.9422(6) 0.033(3) Uani 0.44(4) 1 d D U P B 8 O20B O 0.0933(17) 0.4735(17) 0.9131(15) 0.041(10) Uani 0.44(4) 1 d D U P B 8 O21 O 0.4696(4) 0.8390(6) 0.7152(4) 0.034(2) Uani 1 1 d . U . . . O22 O 0.4708(3) 0.6980(6) 0.6923(4) 0.0271(18) Uani 1 1 d . U . . . C111 C 0.5429(4) 0.7504(7) 0.7896(4) 0.021(2) Uani 1 1 d D U . . . C112 C 0.5438(5) 0.8070(8) 0.8364(5) 0.028(3) Uani 1 1 d D U . . . H112 H 0.5123 0.8505 0.8274 0.034 Uiso 1 1 calc R U . . . C113 C 0.5899(5) 0.8003(9) 0.8956(5) 0.030(3) Uani 1 1 d D U . . . H113 H 0.5885 0.8375 0.9271 0.036 Uiso 1 1 calc R U . . . C114 C 0.6380(4) 0.7409(7) 0.9098(4) 0.021(2) Uani 1 1 d D U . . . C115 C 0.6384(4) 0.6833(7) 0.8635(4) 0.019(2) Uani 1 1 d D U . . . C116 C 0.5896(4) 0.6872(7) 0.8043(4) 0.019(2) Uani 1 1 d D U . . . C117 C 0.5967(4) 0.6188(7) 0.7599(4) 0.017(2) Uani 1 1 d D U . . . H117 H 0.5623 0.6211 0.7175 0.020 Uiso 1 1 calc R U . . . C118 C 0.6877(5) 0.6119(7) 0.8700(5) 0.021(2) Uani 1 1 d D U . . . H118 H 0.7222 0.6092 0.9122 0.025 Uiso 1 1 calc R U . . . C119 C 0.6012(5) 0.5313(7) 0.7922(5) 0.019(2) Uani 1 1 d D U . . . C120 C 0.6494(5) 0.5291(7) 0.8519(5) 0.024(2) Uani 1 1 d D U . . . C121 C 0.6589(6) 0.4522(8) 0.8878(6) 0.034(3) Uani 1 1 d D U . . . H121 H 0.6913 0.4491 0.9282 0.041 Uiso 1 1 calc R U . . . C122 C 0.6203(6) 0.3826(9) 0.8629(6) 0.041(3) Uani 1 1 d D U . . . H122 H 0.6270 0.3304 0.8864 0.049 Uiso 1 1 calc R U . . . C123 C 0.5726(6) 0.3853(8) 0.8059(6) 0.039(3) Uani 1 1 d D U . . . H123 H 0.5460 0.3360 0.7912 0.046 Uiso 1 1 calc R U . . . C124 C 0.5623(5) 0.4580(8) 0.7692(6) 0.029(3) Uani 1 1 d D U . . . H124 H 0.5295 0.4587 0.7290 0.035 Uiso 1 1 calc R U . . . C125 C 0.6618(5) 0.6309(7) 0.7604(4) 0.0155(19) Uani 1 1 d D U . . . C126 C 0.7111(4) 0.6287(7) 0.8197(5) 0.019(2) Uani 1 1 d D U . . . C127 C 0.7730(5) 0.6380(8) 0.8273(5) 0.026(2) Uani 1 1 d D U . . . H127 H 0.8058 0.6383 0.8675 0.031 Uiso 1 1 calc R U . . . C128 C 0.7870(5) 0.6470(8) 0.7754(6) 0.029(3) Uani 1 1 d D U . . . H128 H 0.8294 0.6506 0.7800 0.035 Uiso 1 1 calc R U . . . C129 C 0.7373(5) 0.6508(8) 0.7159(5) 0.029(3) Uani 1 1 d D U . . . H129 H 0.7462 0.6582 0.6804 0.034 Uiso 1 1 calc R U . . . C130 C 0.6752(5) 0.6435(8) 0.7095(5) 0.026(2) Uani 1 1 d D U . . . H130 H 0.6420 0.6473 0.6697 0.031 Uiso 1 1 calc R U . . . C131 C 0.4896(4) 0.7623(7) 0.7262(4) 0.018(2) Uani 1 1 d D U . . . O23 O 0.6789(3) 0.7750(6) 1.0167(3) 0.0290(19) Uani 1 1 d D U . . . C132 C 0.6920(5) 0.7455(9) 0.9730(5) 0.029(3) Uani 1 1 d D U . . . O24 O 0.7442(4) 0.7152(9) 0.9808(4) 0.055(3) Uani 1 1 d D U . . . O9 O 0.3512(4) 0.6122(6) 0.6528(4) 0.034(2) Uani 1 1 d . U . . . O10 O 0.2507(4) 0.6492(7) 0.6117(5) 0.044(3) Uani 1 1 d . U . . . C45 C 0.2797(6) 0.5339(9) 0.6824(6) 0.034(3) Uani 1 1 d . U . . . C46 C 0.2186(6) 0.5317(10) 0.6788(6) 0.043(4) Uani 1 1 d . U . . . H46 H 0.1878 0.5679 0.6496 0.052 Uiso 1 1 calc R U . . . C47 C 0.2018(6) 0.4802(12) 0.7151(7) 0.049(4) Uani 1 1 d . U . . . H47 H 0.1598 0.4819 0.7118 0.059 Uiso 1 1 calc R U . . . C48 C 0.2461(6) 0.4224(12) 0.7591(7) 0.051(4) Uani 1 1 d . U . . . C49 C 0.3064(6) 0.4196(10) 0.7601(6) 0.043(4) Uani 1 1 d . U . . . C50 C 0.3237(5) 0.4765(9) 0.7217(6) 0.036(3) Uani 1 1 d . U . . . C51 C 0.3937(6) 0.4657(9) 0.7339(6) 0.036(3) Uani 1 1 d . U . . . H51 H 0.4072 0.5062 0.7086 0.043 Uiso 1 1 calc R U . . . C52 C 0.3604(6) 0.3586(11) 0.7997(7) 0.049(4) Uani 1 1 d . U . . . H52 H 0.3476 0.3176 0.8253 0.059 Uiso 1 1 calc R U . . . C53 C 0.4290(6) 0.4801(9) 0.8020(7) 0.039(3) Uani 1 1 d . U . . . C54 C 0.4112(6) 0.4231(12) 0.8392(7) 0.048(4) Uani 1 1 d . U . . . C55 C 0.4390(7) 0.4299(15) 0.9048(7) 0.059(5) Uani 1 1 d . U . . . H55 H 0.4283 0.3914 0.9305 0.070 Uiso 1 1 calc R U . . . C56 C 0.4817(8) 0.4948(16) 0.9284(9) 0.071(6) Uani 1 1 d . U . . . H56 H 0.5010 0.5009 0.9720 0.086 Uiso 1 1 calc R U . . . C57 C 0.4985(8) 0.5509(15) 0.8943(10) 0.069(5) Uani 1 1 d . U . . . H57 H 0.5288 0.5945 0.9146 0.082 Uiso 1 1 calc R U . . . C58 C 0.4727(7) 0.5473(12) 0.8297(8) 0.050(4) Uani 1 1 d . U . . . H58 H 0.4841 0.5880 0.8058 0.060 Uiso 1 1 calc R U . . . C59 C 0.4009(6) 0.3702(10) 0.7206(7) 0.044(3) Uani 1 1 d . U . . . C60 C 0.3829(7) 0.3128(11) 0.7581(8) 0.054(4) Uani 1 1 d . U . . . C61 C 0.3893(10) 0.2213(12) 0.7510(13) 0.081(7) Uani 1 1 d . U . . . H61 H 0.3781 0.1811 0.7753 0.097 Uiso 1 1 calc R U . . . C62 C 0.4116(11) 0.1914(14) 0.7092(14) 0.095(8) Uani 1 1 d . U . . . H62 H 0.4148 0.1303 0.7045 0.114 Uiso 1 1 calc R U . . . C63 C 0.4297(11) 0.2479(15) 0.6739(12) 0.085(7) Uani 1 1 d . U . . . H63 H 0.4464 0.2259 0.6462 0.102 Uiso 1 1 calc R U . . . C64 C 0.4230(8) 0.3389(12) 0.6794(9) 0.059(4) Uani 1 1 d . U . . . H64 H 0.4340 0.3781 0.6543 0.071 Uiso 1 1 calc R U . . . C65 C 0.2963(6) 0.6028(8) 0.6456(5) 0.027(2) Uani 1 1 d . U . . . O11A O 0.2701(11) 0.347(3) 0.8515(16) 0.056(11) Uani 0.46(4) 1 d D U P B 3 C66A C 0.2258(7) 0.3789(13) 0.8048(8) 0.062(5) Uani 0.46(4) 1 d D U P B 3 O12A O 0.1686(7) 0.3645(18) 0.7936(8) 0.033(7) Uani 0.46(4) 1 d D U P B 3 O11B O 0.2607(11) 0.3236(14) 0.8401(9) 0.028(6) Uani 0.54(4) 1 d D U P B 4 C66B C 0.2258(7) 0.3789(13) 0.8048(8) 0.062(5) Uani 0.54(4) 1 d D U P B 4 O12B O 0.1765(10) 0.4170(19) 0.8071(11) 0.054(7) Uani 0.54(4) 1 d D U P B 4 O5 O 0.0492(4) 0.3642(7) 0.7944(4) 0.043(2) Uani 1 1 d . U . . . O6 O 0.0373(4) 0.2227(7) 0.7922(4) 0.040(2) Uani 1 1 d . U . . . O7 O 0.1974(5) 0.7913(8) 0.5056(5) 0.058(3) Uani 1 1 d . U . . . O8 O 0.2545(4) 0.8411(7) 0.4485(4) 0.038(2) Uani 1 1 d . U . . . C23 C 0.0386(7) 0.8074(11) 0.2849(7) 0.053(5) Uani 1 1 d . U . . . C24 C 0.0454(7) 0.7539(13) 0.3358(7) 0.059(5) Uani 1 1 d . U . . . H24 H 0.0140 0.7120 0.3323 0.071 Uiso 1 1 calc R U . . . C25 C 0.0982(6) 0.7626(11) 0.3914(6) 0.045(4) Uani 1 1 d . U . . . H25 H 0.1021 0.7269 0.4256 0.054 Uiso 1 1 calc R U . . . C26 C 0.1451(7) 0.8226(11) 0.3976(7) 0.046(4) Uani 1 1 d . U . . . C27 C 0.1370(7) 0.8759(11) 0.3465(7) 0.055(5) Uani 1 1 d . U . . . C28 C 0.0847(6) 0.8688(11) 0.2901(7) 0.052(4) Uani 1 1 d . U . . . C29 C 0.0820(6) 0.9380(10) 0.2419(6) 0.041(3) Uani 1 1 d . U . . . H29 H 0.0431 0.9339 0.2029 0.049 Uiso 1 1 calc R U . . . C30 C 0.1831(8) 0.9476(13) 0.3449(9) 0.069(6) Uani 1 1 d . U . . . H30 H 0.2220 0.9523 0.3838 0.083 Uiso 1 1 calc R U . . . C31 C 0.1424(6) 0.9248(10) 0.2316(8) 0.047(4) Uani 1 1 d . U . . . C32 C 0.1954(6) 0.9301(10) 0.2876(9) 0.055(5) Uani 1 1 d . U . . . C33 C 0.2546(7) 0.9227(11) 0.2881(10) 0.054(4) Uani 1 1 d . U . . . H33 H 0.2910 0.9264 0.3256 0.065 Uiso 1 1 calc R U . . . C34 C 0.2588(7) 0.9107(10) 0.2368(10) 0.055(4) Uani 1 1 d . U . . . H34 H 0.2998 0.9059 0.2378 0.066 Uiso 1 1 calc R U . . . C35 C 0.2062(9) 0.9037(11) 0.1761(11) 0.068(5) Uani 1 1 d . U . . . H35 H 0.2139 0.8943 0.1401 0.081 Uiso 1 1 calc R U . . . C36 C 0.1433(7) 0.9109(10) 0.1716(10) 0.056(4) Uani 1 1 d . U . . . H36 H 0.1069 0.9071 0.1341 0.068 Uiso 1 1 calc R U . . . C37 C 0.0891(7) 1.0255(10) 0.2737(6) 0.044(4) Uani 1 1 d . U . . . C38 C 0.1439(8) 1.0291(12) 0.3285(8) 0.057(5) Uani 1 1 d . U . . . C39 C 0.1549(10) 1.1131(15) 0.3615(8) 0.068(6) Uani 1 1 d . U . . . H39 H 0.1904 1.1189 0.3995 0.082 Uiso 1 1 calc R U . . . C40 C 0.1180(14) 1.1786(15) 0.3404(11) 0.086(6) Uani 1 1 d . U . . . H40 H 0.1278 1.2327 0.3617 0.103 Uiso 1 1 calc R U . . . C41 C 0.0620(12) 1.1703(15) 0.2845(11) 0.081(6) Uani 1 1 d . U . . . H41 H 0.0340 1.2181 0.2700 0.097 Uiso 1 1 calc R U . . . C42 C 0.0494(9) 1.0948(12) 0.2532(8) 0.056(4) Uani 1 1 d . U . . . H42 H 0.0125 1.0896 0.2162 0.067 Uiso 1 1 calc R U . . . C43 C 0.0210(5) 0.2967(10) 0.7725(5) 0.032(3) Uani 1 1 d . U . . . C44 C 0.2046(6) 0.8206(11) 0.4561(6) 0.047(4) Uani 1 1 d . U . . . O1 O 0.1477(4) 1.0990(6) 0.8355(4) 0.037(2) Uani 1 1 d . U . . . O2 O 0.2469(4) 1.1451(7) 0.8791(4) 0.042(2) Uani 1 1 d . U . . . O3 O 0.2496(5) 0.8465(10) 0.6439(5) 0.062(3) Uani 1 1 d . U . . . O4 O 0.3396(5) 0.9169(7) 0.6879(5) 0.042(2) Uani 1 1 d . U . . . C1A C 0.2250(5) 1.0338(11) 0.8077(6) 0.046(3) Uani 0.421(8) 1 d D U P C 5 C2A C 0.1829(6) 0.9815(14) 0.7613(8) 0.081(6) Uani 0.421(8) 1 d D U P C 5 H2A H 0.1404 0.9783 0.7561 0.097 Uiso 0.421(8) 1 calc R U P C 5 C3A C 0.2028(7) 0.9336(15) 0.7222(8) 0.083(6) Uani 0.421(8) 1 d D U P C 5 H3A H 0.1739 0.8970 0.6914 0.099 Uiso 0.421(8) 1 calc R U P C 5 C4A C 0.2643(5) 0.9392(12) 0.7280(6) 0.052(4) Uani 0.421(8) 1 d D U P C 5 C5A C 0.3088(7) 0.9737(17) 0.7838(8) 0.093(6) Uani 0.421(8) 1 d D U P C 5 C6A C 0.2885(7) 1.0148(17) 0.8246(8) 0.095(6) Uani 0.421(8) 1 d D U P C 5 C7A C 0.3390(10) 1.0129(15) 0.8946(9) 0.035(7) Uani 0.421(8) 1 d D U P C 5 H7A H 0.3237 1.0439 0.9230 0.041 Uiso 0.421(8) 1 calc R U P C 5 C8A C 0.3781(9) 0.9330(14) 0.8222(10) 0.033(6) Uani 0.421(8) 1 d D U P C 5 H8A H 0.3938 0.9015 0.7943 0.039 Uiso 0.421(8) 1 calc R U P C 5 C9A C 0.3947(10) 1.0600(15) 0.8893(11) 0.032(7) Uani 0.421(8) 1 d D U P C 5 C10A C 0.4160(9) 1.0153(14) 0.8486(10) 0.021(5) Uani 0.421(8) 1 d D U P C 5 C11A C 0.4781(15) 1.039(2) 0.8481(15) 0.052(8) Uani 0.421(8) 1 d D U P C 5 H11A H 0.5025 1.0016 0.8346 0.062 Uiso 0.421(8) 1 calc R U P C 5 C12A C 0.4949(16) 1.122(2) 0.8701(18) 0.071(12) Uani 0.421(8) 1 d D U P C 5 H12A H 0.5245 1.1516 0.8588 0.085 Uiso 0.421(8) 1 calc R U P C 5 C13A C 0.4718(12) 1.166(2) 0.9072(13) 0.052(10) Uani 0.421(8) 1 d D U P C 5 H13M H 0.4916 1.2193 0.9254 0.062 Uiso 0.421(8) 1 calc R U P C 5 C14A C 0.4221(11) 1.1383(16) 0.9198(11) 0.034(7) Uani 0.421(8) 1 d D U P C 5 H14V H 0.4076 1.1688 0.9464 0.041 Uiso 0.421(8) 1 calc R U P C 5 C15A C 0.3628(12) 0.9218(15) 0.9175(10) 0.031(6) Uani 0.421(8) 1 d D U P C 5 C16A C 0.3851(12) 0.8779(15) 0.8776(10) 0.028(6) Uani 0.421(8) 1 d D U P C 5 C17A C 0.4149(12) 0.7972(16) 0.8947(11) 0.029(6) Uani 0.421(8) 1 d D U P C 5 H17A H 0.4326 0.7689 0.8699 0.034 Uiso 0.421(8) 1 calc R U P C 5 C18A C 0.4177(15) 0.759(2) 0.9497(12) 0.043(8) Uani 0.421(8) 1 d D U P C 5 H18A H 0.4347 0.7021 0.9606 0.051 Uiso 0.421(8) 1 calc R U P C 5 C19A C 0.396(2) 0.803(2) 0.9886(14) 0.058(10) Uani 0.421(8) 1 d D U P C 5 H19A H 0.4040 0.7808 1.0284 0.070 Uiso 0.421(8) 1 calc R U P C 5 C20A C 0.362(2) 0.8815(19) 0.9692(13) 0.055(10) Uani 0.421(8) 1 d D U P C 5 H20A H 0.3394 0.9056 0.9909 0.066 Uiso 0.421(8) 1 calc R U P C 5 C21A C 0.2047(6) 1.0959(8) 0.8451(5) 0.031(3) Uani 0.421(8) 1 d D U P C 5 C22A C 0.2865(6) 0.8972(10) 0.6834(6) 0.038(3) Uani 0.421(8) 1 d . U P C 5 C1B C 0.2250(5) 1.0338(11) 0.8077(6) 0.046(3) Uani 0.579(8) 1 d D U P C 6 C2B C 0.2885(7) 1.0148(17) 0.8246(8) 0.095(6) Uani 0.579(8) 1 d D U P C 6 H2B H 0.3182 1.0303 0.8646 0.114 Uiso 0.579(8) 1 calc R U P C 6 C3B C 0.3088(7) 0.9737(17) 0.7838(8) 0.093(6) Uani 0.579(8) 1 d D U P C 6 H3B H 0.3523 0.9687 0.7934 0.112 Uiso 0.579(8) 1 calc R U P C 6 C4B C 0.2643(5) 0.9392(12) 0.7280(6) 0.052(4) Uani 0.579(8) 1 d D U P C 6 C5B C 0.2028(7) 0.9336(15) 0.7222(8) 0.083(6) Uani 0.579(8) 1 d D U P C 6 C6B C 0.1829(6) 0.9815(14) 0.7613(8) 0.081(6) Uani 0.579(8) 1 d D U P C 6 C7B C 0.1231(10) 0.9399(16) 0.7677(10) 0.068(8) Uani 0.579(8) 1 d D U P C 6 H7B H 0.1103 0.9738 0.7968 0.082 Uiso 0.579(8) 1 calc R U P C 6 C8B C 0.1553(10) 0.8519(16) 0.6934(10) 0.068(8) Uani 0.579(8) 1 d D U P C 6 H8B H 0.1671 0.8174 0.6639 0.082 Uiso 0.579(8) 1 calc R U P C 6 C9B C 0.0739(12) 0.945(2) 0.7015(10) 0.089(10) Uani 0.579(8) 1 d D U P C 6 C10B C 0.0935(12) 0.898(2) 0.6610(10) 0.084(10) Uani 0.579(8) 1 d D U P C 6 C11B C 0.0551(19) 0.903(3) 0.5948(12) 0.109(14) Uani 0.579(8) 1 d D U P C 6 H11B H 0.0586 0.8643 0.5653 0.130 Uiso 0.579(8) 1 calc R U P C 6 C12B C 0.014(3) 0.971(4) 0.5799(18) 0.144(17) Uani 0.579(8) 1 d D U P C 6 H12B H -0.0041 0.9872 0.5376 0.173 Uiso 0.579(8) 1 calc R U P C 6 C13B C -0.006(2) 1.019(3) 0.6180(14) 0.129(17) Uani 0.579(8) 1 d D U P C 6 H13N H -0.0392 1.0600 0.6016 0.155 Uiso 0.579(8) 1 calc R U P C 6 C14B C 0.0241(17) 1.006(3) 0.6797(13) 0.093(12) Uani 0.579(8) 1 d D U P C 6 H14W H 0.0120 1.0379 0.7077 0.112 Uiso 0.579(8) 1 calc R U P C 6 C15B C 0.1272(16) 0.8428(16) 0.7815(12) 0.075(9) Uani 0.579(8) 1 d D U P C 6 C16B C 0.1457(15) 0.7936(16) 0.7408(13) 0.074(9) Uani 0.579(8) 1 d D U P C 6 C17B C 0.1461(19) 0.7039(16) 0.7457(15) 0.079(10) Uani 0.579(8) 1 d D U P C 6 H17B H 0.1548 0.6694 0.7168 0.095 Uiso 0.579(8) 1 calc R U P C 6 C18B C 0.134(2) 0.6618(18) 0.7934(16) 0.094(12) Uani 0.579(8) 1 d D U P C 6 H18B H 0.1372 0.6003 0.7982 0.113 Uiso 0.579(8) 1 calc R U P C 6 C19B C 0.116(2) 0.711(2) 0.8323(15) 0.105(14) Uani 0.579(8) 1 d D U P C 6 H19B H 0.1049 0.6841 0.8622 0.126 Uiso 0.579(8) 1 calc R U P C 6 C20B C 0.1162(16) 0.801(2) 0.8274(14) 0.083(10) Uani 0.579(8) 1 d D U P C 6 H20B H 0.1082 0.8348 0.8569 0.099 Uiso 0.579(8) 1 calc R U P C 6 C21B C 0.2047(6) 1.0959(8) 0.8451(5) 0.031(3) Uani 0.579(8) 1 d D U P C 6 C22B C 0.2865(6) 0.8972(10) 0.6834(6) 0.038(3) Uani 0.579(8) 1 d . U P C 6 O31 O 0.8437(15) 0.078(2) 0.6527(14) 0.143(15) Uani 0.63(2) 1 d D U P D 6 C148 C 0.8757(14) 0.0948(16) 0.7045(12) 0.063(8) Uani 0.63(2) 1 d D U P D 6 H148 H 0.9159 0.0681 0.7202 0.076 Uiso 0.63(2) 1 calc R U P D 6 N5 N 0.8644(10) 0.1455(15) 0.7448(10) 0.071(8) Uani 0.63(2) 1 d D U P D 6 C149 C 0.8005(13) 0.178(2) 0.719(2) 0.15(2) Uani 0.63(2) 1 d D U P D 6 H14S H 0.7941 0.2174 0.7484 0.220 Uiso 0.63(2) 1 calc R U P D 6 H14T H 0.7711 0.1294 0.7094 0.220 Uiso 0.63(2) 1 calc R U P D 6 H14U H 0.7931 0.2105 0.6806 0.220 Uiso 0.63(2) 1 calc R U P D 6 C150 C 0.9055(14) 0.164(2) 0.8058(12) 0.088(12) Uani 0.63(2) 1 d D U P D 6 H15A H 0.8856 0.2047 0.8240 0.132 Uiso 0.63(2) 1 calc R U P D 6 H15B H 0.9441 0.1898 0.8062 0.132 Uiso 0.63(2) 1 calc R U P D 6 H15C H 0.9157 0.1097 0.8299 0.132 Uiso 0.63(2) 1 calc R U P D 6 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 O25 0.018(3) 0.023(4) 0.015(3) 0.000(3) 0.009(3) -0.002(3) O26 0.014(3) 0.018(4) 0.017(3) -0.002(3) 0.002(3) 0.003(3) Zn1 0.0148(5) 0.0258(6) 0.0106(5) 0.0011(5) 0.0027(4) 0.0000(5) Zn2 0.0155(5) 0.0192(6) 0.0116(5) -0.0002(4) 0.0034(4) 0.0014(5) Zn3 0.0297(7) 0.0188(6) 0.0243(6) -0.0004(5) 0.0188(5) 0.0009(5) Zn4 0.0192(6) 0.0186(6) 0.0115(5) -0.0010(4) 0.0038(4) -0.0017(5) Zn5 0.0102(5) 0.0304(7) 0.0165(5) 0.0059(5) 0.0056(4) 0.0047(5) Zn6 0.0212(6) 0.0269(6) 0.0210(6) 0.0007(5) 0.0092(5) 0.0004(5) Zn7 0.0183(6) 0.0272(7) 0.0218(6) -0.0051(5) 0.0088(5) -0.0010(5) Zn8 0.0147(6) 0.0323(7) 0.0238(6) -0.0023(5) 0.0029(5) 0.0065(5) O27 0.089(13) 0.092(13) 0.23(3) -0.067(15) 0.023(15) -0.051(11) C133 0.13(2) 0.14(3) 0.21(3) -0.04(2) 0.02(2) -0.05(2) N1 0.069(12) 0.094(14) 0.15(2) -0.056(14) 0.032(13) -0.046(11) C134 0.14(3) 0.18(4) 0.26(5) 0.13(4) 0.08(3) 0.01(3) C135 0.12(2) 0.13(3) 0.12(2) 0.00(2) 0.02(2) -0.03(2) O28 0.078(8) 0.044(6) 0.026(5) -0.015(4) 0.024(5) -0.034(6) C136 0.15(3) 0.12(2) 0.18(3) 0.03(2) 0.02(2) -0.04(2) N2 0.16(3) 0.12(2) 0.20(3) -0.01(2) 0.03(2) -0.07(2) C137 0.061(10) 0.046(9) 0.061(10) 0.004(8) 0.020(8) -0.009(8) C138 0.17(4) 0.27(5) 0.27(5) -0.16(4) 0.12(4) -0.15(4) O29 0.071(7) 0.029(5) 0.044(6) -0.007(4) 0.036(5) 0.003(5) C139 0.053(9) 0.057(10) 0.047(9) -0.010(8) 0.023(7) -0.018(8) N3 0.037(6) 0.025(5) 0.035(5) -0.004(4) 0.017(5) 0.006(4) C140 0.049(9) 0.044(9) 0.046(8) -0.008(7) 0.004(7) -0.002(7) C141 0.067(11) 0.046(10) 0.069(12) -0.014(9) -0.005(9) -0.003(9) O30A 0.036(11) 0.029(10) 0.015(8) 0.006(7) 0.004(7) -0.009(9) C142 0.044(7) 0.083(10) 0.026(6) 0.008(7) 0.018(6) 0.034(7) N4A 0.096(10) 0.064(8) 0.035(6) 0.026(6) 0.036(7) 0.037(8) C143 0.08(2) 0.038(17) 0.09(2) 0.009(15) 0.052(17) -0.013(15) C144 0.06(2) 0.05(2) 0.024(15) 0.023(14) 0.011(14) 0.001(17) O30B 0.034(9) 0.036(9) 0.026(8) 0.003(7) 0.004(7) -0.002(7) C145 0.044(7) 0.083(10) 0.026(6) 0.008(7) 0.018(6) 0.034(7) N4B 0.096(10) 0.064(8) 0.035(6) 0.026(6) 0.036(7) 0.037(8) C146 0.11(3) 0.028(14) 0.048(18) -0.001(13) -0.038(18) -0.013(16) C147 0.11(3) 0.21(4) 0.07(2) 0.05(3) 0.06(2) 0.02(3) O13 0.030(4) 0.039(5) 0.026(4) -0.010(4) 0.019(4) -0.009(4) O14 0.037(5) 0.026(4) 0.031(4) 0.001(4) 0.023(4) 0.003(4) O15 0.036(5) 0.026(4) 0.019(4) 0.000(3) 0.010(3) -0.010(4) O16 0.027(4) 0.027(4) 0.018(4) -0.002(3) 0.006(3) 0.000(3) C67 0.021(5) 0.025(6) 0.026(5) -0.007(5) 0.010(4) -0.005(4) C68 0.028(6) 0.021(6) 0.028(6) -0.010(5) 0.011(5) -0.008(5) C69 0.024(6) 0.032(7) 0.030(6) -0.008(5) 0.008(5) -0.002(5) C70 0.031(6) 0.022(6) 0.019(5) 0.004(4) 0.002(5) 0.000(5) C71 0.026(6) 0.019(5) 0.023(5) 0.004(4) 0.009(5) 0.003(4) C72 0.026(6) 0.028(6) 0.020(5) -0.006(5) 0.006(5) -0.005(5) C73 0.030(6) 0.033(7) 0.031(6) -0.012(5) 0.008(5) 0.004(5) C74 0.026(6) 0.028(6) 0.020(5) 0.014(5) 0.005(4) 0.000(5) C75 0.021(5) 0.024(6) 0.028(6) -0.008(5) 0.004(4) -0.002(4) C76 0.027(6) 0.028(6) 0.015(5) 0.008(4) 0.001(4) 0.006(5) C77 0.032(6) 0.034(7) 0.028(6) 0.012(5) 0.009(5) 0.006(6) C78 0.052(8) 0.035(7) 0.034(7) 0.021(6) 0.016(6) 0.019(6) C79 0.043(8) 0.044(8) 0.050(8) 0.006(7) 0.018(7) 0.016(7) C80 0.033(7) 0.046(8) 0.036(7) -0.017(6) 0.011(6) -0.006(6) C81 0.036(7) 0.027(6) 0.032(6) 0.002(5) 0.007(5) 0.000(5) C82 0.030(6) 0.036(7) 0.026(6) 0.009(5) 0.006(5) 0.005(5) C83 0.050(9) 0.066(10) 0.030(7) -0.009(7) 0.014(6) 0.005(8) C84 0.073(11) 0.068(11) 0.040(8) -0.011(8) 0.025(8) 0.012(9) C85 0.086(13) 0.052(10) 0.051(9) -0.025(8) 0.021(9) -0.020(10) C86 0.036(7) 0.042(8) 0.047(8) 0.011(7) 0.005(6) 0.011(6) C87 0.033(6) 0.025(6) 0.025(6) 0.004(5) 0.017(5) 0.000(5) C88 0.014(5) 0.020(5) 0.028(6) 0.002(4) 0.003(4) 0.003(4) O17 0.051(6) 0.044(5) 0.034(5) -0.020(4) 0.033(4) -0.029(5) O18 0.028(4) 0.021(4) 0.032(4) 0.004(3) 0.016(3) 0.009(3) C89 0.043(7) 0.014(5) 0.033(6) 0.008(5) 0.025(5) 0.016(5) C90 0.023(5) 0.019(5) 0.030(6) 0.005(5) 0.011(5) 0.005(4) C91 0.024(5) 0.024(6) 0.018(5) -0.006(4) 0.006(4) -0.001(5) C92 0.021(5) 0.037(7) 0.022(5) -0.003(5) 0.011(4) 0.004(5) C93 0.028(6) 0.026(6) 0.037(6) 0.001(5) 0.007(5) 0.007(5) C94 0.037(7) 0.022(6) 0.053(8) 0.015(6) 0.030(6) 0.010(5) C95 0.077(10) 0.037(8) 0.083(11) 0.029(8) 0.067(9) 0.034(7) C96 0.030(6) 0.019(6) 0.054(8) 0.004(5) 0.019(6) 0.002(5) C97 0.043(8) 0.046(9) 0.098(12) 0.040(9) 0.039(8) 0.017(7) C98 0.028(7) 0.042(9) 0.071(10) 0.012(7) 0.005(7) 0.007(6) C99 0.033(8) 0.035(9) 0.122(16) 0.014(10) -0.006(9) 0.005(7) C100 0.050(11) 0.047(11) 0.22(3) 0.046(15) 0.027(15) -0.007(9) C101 0.046(11) 0.077(15) 0.19(2) 0.055(16) 0.035(13) -0.008(11) C102 0.056(10) 0.050(10) 0.123(16) 0.051(11) 0.045(11) 0.019(8) C103 0.082(11) 0.030(7) 0.053(8) 0.016(6) 0.047(8) 0.000(7) C104 0.056(8) 0.014(6) 0.059(8) 0.008(6) 0.028(7) 0.001(6) C105 0.071(10) 0.030(7) 0.036(7) 0.006(6) 0.015(7) 0.003(7) C106 0.121(16) 0.035(9) 0.046(9) 0.011(7) 0.025(10) 0.014(9) C107 0.140(17) 0.041(9) 0.042(9) 0.014(7) 0.046(10) 0.015(11) C108 0.109(15) 0.036(8) 0.071(11) 0.007(8) 0.060(11) 0.011(9) C109 0.029(6) 0.020(5) 0.033(6) -0.001(5) 0.022(5) -0.007(5) O19A 0.031(8) 0.047(9) 0.020(8) -0.013(7) 0.005(6) 0.010(7) C110 0.022(5) 0.037(7) 0.037(7) -0.005(5) 0.010(5) 0.012(5) O20A 0.048(11) 0.026(8) 0.031(9) -0.010(7) 0.026(8) 0.015(8) O19B 0.036(10) 0.045(11) 0.038(12) 0.000(8) 0.022(9) 0.019(8) C210 0.022(5) 0.037(7) 0.037(7) -0.005(5) 0.010(5) 0.012(5) O20B 0.037(12) 0.041(13) 0.044(14) -0.015(10) 0.015(10) -0.006(9) O21 0.027(4) 0.026(5) 0.035(5) 0.003(4) -0.004(4) 0.005(4) O22 0.016(4) 0.038(5) 0.021(4) -0.002(4) 0.001(3) 0.003(3) C111 0.014(5) 0.032(6) 0.013(5) -0.004(4) 0.000(4) -0.003(4) C112 0.016(5) 0.046(7) 0.017(5) -0.010(5) 0.001(4) 0.010(5) C113 0.016(5) 0.047(7) 0.024(5) -0.010(5) 0.004(4) 0.009(5) C114 0.013(5) 0.031(6) 0.015(5) -0.009(4) 0.001(4) -0.001(4) C115 0.014(4) 0.027(6) 0.016(5) -0.004(4) 0.007(4) -0.003(4) C116 0.012(4) 0.026(6) 0.015(4) -0.003(4) 0.003(4) 0.000(4) C117 0.010(4) 0.024(5) 0.013(4) -0.004(4) 0.002(4) 0.003(4) C118 0.016(5) 0.024(5) 0.019(5) -0.001(4) 0.002(4) 0.003(4) C119 0.015(5) 0.021(5) 0.018(5) -0.004(4) 0.005(4) -0.004(4) C120 0.016(5) 0.030(6) 0.025(5) -0.004(5) 0.008(4) 0.002(4) C121 0.024(6) 0.031(7) 0.041(7) 0.012(6) 0.006(5) 0.010(5) C122 0.036(7) 0.034(7) 0.042(7) 0.009(6) 0.004(6) 0.001(6) C123 0.037(7) 0.023(6) 0.052(8) -0.001(6) 0.014(6) -0.006(5) C124 0.020(5) 0.028(6) 0.035(6) -0.001(5) 0.006(5) 0.001(5) C125 0.018(5) 0.016(5) 0.017(5) -0.006(4) 0.012(4) -0.001(4) C126 0.012(5) 0.020(5) 0.021(5) -0.005(4) 0.004(4) 0.002(4) C127 0.016(5) 0.027(6) 0.035(6) -0.004(5) 0.010(5) -0.003(4) C128 0.027(6) 0.028(6) 0.045(7) -0.002(5) 0.027(5) 0.001(5) C129 0.032(6) 0.028(6) 0.031(6) -0.003(5) 0.017(5) -0.006(5) C130 0.031(6) 0.028(6) 0.021(5) 0.000(5) 0.013(5) 0.003(5) C131 0.015(4) 0.023(5) 0.017(5) -0.001(4) 0.008(4) -0.003(4) O23 0.015(4) 0.046(5) 0.023(4) -0.011(4) 0.004(3) 0.008(4) C132 0.012(5) 0.050(8) 0.022(5) -0.002(5) 0.002(4) 0.012(5) O24 0.014(4) 0.106(9) 0.032(5) -0.041(6) -0.004(4) 0.013(5) O9 0.029(5) 0.042(5) 0.035(5) 0.015(4) 0.017(4) -0.005(4) O10 0.022(4) 0.057(6) 0.045(5) 0.028(5) 0.006(4) -0.002(4) C45 0.029(6) 0.045(8) 0.029(6) 0.017(6) 0.011(5) 0.001(6) C46 0.022(6) 0.057(9) 0.037(7) 0.028(7) -0.001(5) 0.003(6) C47 0.018(6) 0.079(11) 0.051(8) 0.027(8) 0.014(6) 0.002(7) C48 0.021(6) 0.079(11) 0.042(7) 0.035(8) 0.002(5) -0.010(7) C49 0.027(6) 0.054(9) 0.041(7) 0.036(7) 0.007(5) 0.001(6) C50 0.013(5) 0.044(7) 0.047(7) 0.022(6) 0.009(5) -0.002(5) C51 0.023(6) 0.038(7) 0.043(7) 0.014(6) 0.010(5) -0.004(5) C52 0.030(7) 0.056(9) 0.050(8) 0.028(7) 0.004(6) -0.007(6) C53 0.028(6) 0.040(7) 0.057(8) 0.010(6) 0.024(6) 0.001(6) C54 0.020(6) 0.066(10) 0.054(8) 0.023(8) 0.011(6) 0.004(6) C55 0.027(7) 0.111(15) 0.042(8) 0.017(9) 0.018(6) 0.004(8) C56 0.037(9) 0.119(17) 0.061(11) -0.019(11) 0.023(8) 0.003(10) C57 0.043(9) 0.094(14) 0.077(12) -0.033(11) 0.032(9) -0.018(9) C58 0.037(8) 0.058(10) 0.066(10) -0.017(8) 0.032(7) -0.011(7) C59 0.027(6) 0.041(8) 0.051(8) 0.008(7) 0.003(6) -0.004(6) C60 0.041(8) 0.043(9) 0.062(9) 0.022(7) 0.003(7) -0.008(7) C61 0.069(12) 0.034(10) 0.122(18) 0.010(10) 0.021(12) -0.005(9) C62 0.079(14) 0.038(11) 0.16(2) -0.005(13) 0.035(14) -0.012(10) C63 0.076(13) 0.061(13) 0.096(15) -0.019(12) 0.012(12) -0.008(11) C64 0.044(9) 0.051(10) 0.068(11) 0.001(8) 0.009(8) -0.004(7) C65 0.028(6) 0.027(6) 0.020(5) 0.011(5) 0.004(5) -0.001(5) O11A 0.022(11) 0.08(2) 0.042(15) 0.029(17) -0.009(10) -0.014(14) C66A 0.023(6) 0.096(11) 0.057(8) 0.046(8) 0.004(6) -0.020(7) O12A 0.009(8) 0.047(12) 0.037(9) 0.016(8) 0.003(6) -0.008(7) O11B 0.036(11) 0.024(9) 0.023(9) 0.007(8) 0.013(8) -0.018(8) C66B 0.023(6) 0.096(11) 0.057(8) 0.046(8) 0.004(6) -0.020(7) O12B 0.038(9) 0.066(12) 0.061(10) 0.034(9) 0.024(8) -0.005(8) O5 0.026(5) 0.056(6) 0.031(5) 0.002(5) -0.006(4) 0.003(5) O6 0.020(4) 0.050(6) 0.035(5) -0.014(4) -0.004(4) 0.004(4) O7 0.035(6) 0.067(7) 0.051(6) 0.009(6) -0.003(5) 0.005(5) O8 0.022(4) 0.053(6) 0.029(4) 0.009(4) 0.001(3) 0.001(4) C23 0.031(7) 0.060(10) 0.039(7) 0.031(7) -0.017(6) -0.022(7) C24 0.039(8) 0.077(12) 0.043(8) 0.027(8) -0.002(7) -0.021(8) C25 0.033(7) 0.061(9) 0.038(7) 0.007(7) 0.010(6) -0.020(7) C26 0.034(7) 0.063(9) 0.035(7) 0.007(7) 0.005(6) -0.007(7) C27 0.034(7) 0.053(9) 0.049(8) 0.028(7) -0.014(6) -0.018(7) C28 0.022(6) 0.062(9) 0.045(8) 0.033(7) -0.015(6) -0.016(6) C29 0.022(6) 0.055(8) 0.030(6) 0.022(6) -0.005(5) -0.012(6) C30 0.043(9) 0.073(12) 0.057(10) 0.026(9) -0.017(8) -0.031(8) C31 0.022(6) 0.038(8) 0.075(10) 0.019(7) 0.015(6) -0.005(5) C32 0.019(6) 0.032(7) 0.085(12) 0.021(8) -0.006(7) -0.006(5) C33 0.034(8) 0.044(9) 0.083(12) 0.019(8) 0.021(8) 0.001(6) C34 0.030(7) 0.028(7) 0.095(13) 0.006(8) 0.015(8) -0.006(6) C35 0.075(12) 0.029(8) 0.124(16) 0.007(9) 0.066(12) -0.007(8) C36 0.039(8) 0.031(7) 0.113(14) 0.013(8) 0.045(9) 0.004(6) C37 0.048(8) 0.051(9) 0.028(7) 0.015(6) 0.011(6) -0.017(7) C38 0.043(8) 0.064(10) 0.055(9) 0.023(8) 0.011(7) -0.024(8) C39 0.077(12) 0.091(14) 0.033(8) 0.001(9) 0.020(8) -0.044(11) C40 0.136(19) 0.056(12) 0.088(14) 0.008(11) 0.067(14) -0.007(13) C41 0.091(15) 0.066(13) 0.090(14) 0.004(12) 0.041(12) -0.006(11) C42 0.059(10) 0.056(10) 0.057(10) 0.005(8) 0.029(8) -0.007(8) C43 0.013(5) 0.054(8) 0.021(5) -0.012(6) -0.002(4) 0.011(5) C44 0.028(7) 0.067(10) 0.031(7) 0.021(7) -0.002(5) -0.013(7) O1 0.041(5) 0.037(5) 0.042(5) -0.007(4) 0.027(4) 0.005(4) O2 0.035(5) 0.049(6) 0.039(5) -0.014(5) 0.011(4) 0.016(4) O3 0.037(6) 0.105(10) 0.056(6) -0.025(7) 0.029(5) -0.005(6) O4 0.042(5) 0.046(6) 0.047(5) -0.014(5) 0.029(4) 0.005(4) C1A 0.034(7) 0.066(9) 0.043(7) -0.011(7) 0.021(6) 0.009(6) C2A 0.032(7) 0.138(14) 0.066(10) -0.048(10) 0.014(7) 0.015(9) C3A 0.044(8) 0.140(14) 0.057(9) -0.052(10) 0.013(7) 0.005(9) C4A 0.052(8) 0.079(10) 0.044(7) -0.011(7) 0.040(7) 0.017(8) C5A 0.055(9) 0.135(14) 0.095(11) -0.069(11) 0.035(9) 0.000(10) C6A 0.052(9) 0.140(14) 0.095(12) -0.067(11) 0.030(9) 0.010(10) C7A 0.044(15) 0.045(16) 0.018(12) -0.015(11) 0.016(11) -0.001(13) C8A 0.033(13) 0.038(14) 0.034(13) 0.014(12) 0.021(11) 0.029(12) C9A 0.032(14) 0.040(15) 0.020(12) -0.010(11) 0.007(11) 0.018(12) C10A 0.012(9) 0.033(10) 0.021(9) 0.003(8) 0.009(7) 0.009(8) C11A 0.085(14) 0.055(14) 0.037(12) -0.009(10) 0.047(11) -0.025(11) C12A 0.041(19) 0.10(3) 0.07(2) 0.00(2) 0.016(17) 0.03(2) C13A 0.034(15) 0.09(2) 0.019(13) -0.021(15) -0.004(11) 0.029(17) C14A 0.023(10) 0.039(11) 0.019(10) 0.014(9) -0.012(8) 0.009(9) C15A 0.027(10) 0.048(12) 0.027(10) 0.001(9) 0.021(8) 0.012(9) C16A 0.026(12) 0.042(15) 0.023(12) 0.004(11) 0.019(10) 0.012(12) C17A 0.017(12) 0.043(15) 0.024(12) 0.008(12) 0.007(10) 0.016(11) C18A 0.040(16) 0.057(19) 0.030(14) 0.014(14) 0.013(12) 0.035(15) C19A 0.08(2) 0.06(2) 0.042(17) 0.017(16) 0.034(17) 0.040(19) C20A 0.12(3) 0.032(16) 0.031(15) 0.009(13) 0.046(16) 0.040(18) C21A 0.035(6) 0.034(6) 0.026(6) 0.001(5) 0.013(5) 0.012(5) C22A 0.035(6) 0.046(6) 0.039(6) -0.011(5) 0.021(5) 0.003(5) C1B 0.034(7) 0.066(9) 0.043(7) -0.011(7) 0.021(6) 0.009(6) C2B 0.052(9) 0.140(14) 0.095(12) -0.067(11) 0.030(9) 0.010(10) C3B 0.055(9) 0.135(14) 0.095(11) -0.069(11) 0.035(9) 0.000(10) C4B 0.052(8) 0.079(10) 0.044(7) -0.011(7) 0.040(7) 0.017(8) C5B 0.044(8) 0.140(14) 0.057(9) -0.052(10) 0.013(7) 0.005(9) C6B 0.032(7) 0.138(14) 0.066(10) -0.048(10) 0.014(7) 0.015(9) C7B 0.048(14) 0.12(2) 0.043(13) -0.030(15) 0.023(11) 0.008(15) C8B 0.042(13) 0.12(2) 0.054(14) -0.008(15) 0.028(11) -0.010(15) C9B 0.067(18) 0.17(3) 0.045(15) -0.018(18) 0.035(14) 0.00(2) C10B 0.058(16) 0.14(3) 0.057(16) -0.032(18) 0.031(14) 0.004(18) C11B 0.10(2) 0.15(3) 0.063(19) -0.05(2) 0.020(18) 0.02(2) C12B 0.14(2) 0.15(2) 0.13(2) -0.007(13) 0.047(13) 0.016(13) C13B 0.07(2) 0.16(3) 0.10(3) -0.05(2) -0.024(19) 0.07(2) C14B 0.07(2) 0.13(3) 0.055(18) 0.01(2) 0.007(16) 0.05(2) C15B 0.074(18) 0.11(2) 0.051(15) -0.010(16) 0.032(14) -0.014(18) C16B 0.061(17) 0.10(2) 0.073(18) -0.013(17) 0.036(15) -0.018(16) C17B 0.11(2) 0.066(19) 0.08(2) -0.023(17) 0.061(18) -0.035(19) C18B 0.15(3) 0.035(16) 0.09(2) -0.012(16) 0.04(2) -0.036(19) C19B 0.11(2) 0.15(3) 0.055(18) 0.03(2) 0.027(18) -0.06(2) C20B 0.063(18) 0.14(3) 0.063(17) -0.03(2) 0.042(15) 0.01(2) C21B 0.035(6) 0.034(6) 0.026(6) 0.001(5) 0.013(5) 0.012(5) C22B 0.035(6) 0.046(6) 0.039(6) -0.011(5) 0.021(5) 0.003(5) O31 0.12(3) 0.13(3) 0.18(3) -0.07(3) 0.07(2) -0.08(2) C148 0.077(19) 0.050(16) 0.072(18) -0.020(14) 0.038(16) -0.008(14) N5 0.051(13) 0.068(16) 0.084(17) -0.031(14) 0.018(12) -0.011(12) C149 0.10(3) 0.036(17) 0.23(5) 0.01(3) -0.01(3) -0.026(19) C150 0.11(3) 0.06(2) 0.13(3) -0.04(2) 0.09(2) -0.057(19) _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 O25 Zn2 1.918(7) . ? O25 Zn1 1.928(7) . ? O25 Zn6 1.927(7) . ? O25 Zn4 2.044(7) . ? O26 Zn7 1.917(7) . ? O26 Zn5 1.935(7) . ? O26 Zn3 1.943(7) 2_647 ? O26 Zn8 1.971(7) . ? Zn1 O8 1.957(8) . ? Zn1 O14 1.970(8) . ? Zn1 O16 1.977(8) . ? Zn1 C87 2.595(12) . ? Zn1 Zn2 3.1127(16) . ? Zn2 O4 1.941(9) . ? Zn2 O21 1.943(8) . ? Zn2 O15 1.979(8) . ? Zn2 C22A 2.914(13) . ? Zn2 Zn6 3.1484(17) . ? Zn3 O26 1.943(7) 2_657 ? Zn3 O30A 1.946(16) . ? Zn3 O19A 1.977(15) 2_657 ? Zn3 O18 1.998(8) . ? Zn3 O30B 2.036(14) . ? Zn3 O19B 2.10(2) 2_657 ? Zn3 O24 2.186(11) . ? Zn3 Zn7 3.0988(18) 2_657 ? Zn4 O22 2.053(8) . ? Zn4 O9 2.064(8) . ? Zn4 O29 2.118(10) . ? Zn4 O28 2.190(9) . ? Zn4 O13 2.204(8) . ? Zn5 O11B 1.945(17) . ? Zn5 O23 1.937(8) 2_647 ? Zn5 O2 2.004(10) 1_545 ? Zn5 O11A 2.03(2) . ? Zn5 Zn7 3.1206(17) . ? Zn5 Zn8 3.1565(17) . ? Zn6 O7 1.955(10) . ? Zn6 O10 1.960(10) . ? Zn6 O3 1.991(11) . ? Zn7 O6 1.952(9) . ? Zn7 O17 1.963(8) . ? Zn7 O1 1.969(9) 1_545 ? Zn7 Zn3 3.0988(18) 2_647 ? Zn8 O20A 1.967(19) . ? Zn8 O12B 1.988(16) . ? Zn8 O5 2.043(9) . ? Zn8 O20B 2.10(2) . ? Zn8 O27 2.137(17) . ? Zn8 O12A 2.193(19) . ? O27 C133 1.18(2) . ? C133 N1 1.31(2) . ? C133 H133 0.9500 . ? N1 C135 1.39(2) . ? N1 C134 1.46(2) . ? C134 H13A 0.9800 . ? C134 H13B 0.9800 . ? C134 H13C 0.9800 . ? C135 H13D 0.9800 . ? C135 H13E 0.9800 . ? C135 H13F 0.9800 . ? O28 C136 1.21(2) . ? C136 N2 1.34(2) . ? C136 H136 0.9500 . ? N2 C138 1.41(2) . ? N2 C137 1.48(2) . ? C137 H13G 0.9800 . ? C137 H13H 0.9800 . ? C137 H13I 0.9800 . ? C138 H13J 0.9800 . ? C138 H13K 0.9800 . ? C138 H13L 0.9800 . ? O29 C139 1.192(15) . ? C139 N3 1.320(16) . ? C139 H139 0.9500 . ? N3 C141 1.420(16) . ? N3 C140 1.456(15) . ? C140 H14A 0.9800 . ? C140 H14B 0.9800 . ? C140 H14C 0.9800 . ? C141 H14D 0.9800 . ? C141 H14E 0.9800 . ? C141 H14F 0.9800 . ? O30A C142 1.196(17) . ? C142 N4A 1.297(14) . ? C142 H142 0.9500 . ? N4A C144 1.37(2) . ? N4A C143 1.53(2) . ? C143 H14G 0.9800 . ? C143 H14H 0.9800 . ? C143 H14I 0.9800 . ? C144 H14J 0.9800 . ? C144 H14K 0.9800 . ? C144 H14L 0.9800 . ? C146 H14M 0.9800 . ? C146 H14N 0.9800 . ? C146 H14O 0.9800 . ? C147 H14P 0.9800 . ? C147 H14Q 0.9800 . ? C147 H14R 0.9800 . ? O13 C87 1.275(14) . ? O14 C87 1.232(15) . ? O15 C88 1.227(14) . ? O16 C88 1.277(14) . ? C67 C68 1.399(15) . ? C67 C72 1.408(15) . ? C67 C87 1.541(16) . ? C68 C69 1.389(17) . ? C68 H68 0.9500 . ? C69 C70 1.413(16) 2_646 ? C69 H69 0.9500 . ? C70 C71 1.407(16) . ? C70 C69 1.413(16) 2_656 ? C70 C88 1.497(16) . ? C71 C72 1.399(17) 2_656 ? C71 C74 1.544(15) . ? C72 C71 1.399(17) 2_646 ? C72 C73 1.524(16) . ? C73 C81 1.513(19) . ? C73 C75 1.533(18) . ? C73 H73 1.0000 . ? C74 C76 1.486(17) . ? C74 C82 1.497(18) . ? C74 H74 1.0000 . ? C75 C80 1.386(19) . ? C75 C76 1.407(17) 2_646 ? C76 C75 1.407(17) 2_656 ? C76 C77 1.407(18) . ? C77 C78 1.351(19) . ? C77 H77 0.9500 . ? C78 C79 1.41(2) . ? C78 H78 0.9500 . ? C79 C80 1.41(2) 2_656 ? C79 H79 0.9500 . ? C80 C79 1.41(2) 2_646 ? C80 H80 0.9500 . ? C81 C86 1.391(19) . ? C81 C82 1.419(19) 2_646 ? C82 C83 1.407(19) . ? C82 C81 1.419(19) 2_656 ? C83 C84 1.44(2) . ? C83 H83 0.9500 . ? C84 C85 1.34(3) . ? C84 H84 0.9500 . ? C85 C86 1.39(2) 2_656 ? C85 H85 0.9500 . ? C86 C85 1.39(2) 2_646 ? C86 H86 0.9500 . ? O17 C109 1.246(15) . ? O18 C109 1.273(14) 2_657 ? C89 C90 1.373(16) . ? C89 C94 1.420(16) . ? C89 C109 1.495(14) 2_557 ? C90 C91 1.387(16) . ? C90 H90 0.9500 . ? C91 C92 1.373(17) . ? C91 H91 0.9500 . ? C92 C93 1.392(18) . ? C92 C110 1.519(15) . ? C93 C94 1.399(18) . ? C93 C96 1.536(17) . ? C94 C95 1.514(18) . ? C95 C103 1.51(2) . ? C95 C97 1.57(3) . ? C95 H95 1.0000 . ? C96 C104 1.52(2) . ? C96 C98 1.559(19) . ? C96 H96 1.0000 . ? C97 C98 1.37(2) . ? C97 C102 1.40(2) . ? C98 C99 1.36(3) . ? C99 C100 1.38(3) . ? C99 H99 0.9500 . ? C100 C101 1.46(4) . ? C100 H100 0.9500 . ? C101 C102 1.31(4) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C108 1.40(2) . ? C103 C104 1.40(2) . ? C104 C105 1.39(2) . ? C105 C106 1.42(2) . ? C105 H105 0.9500 . ? C106 C107 1.36(3) . ? C106 H106 0.9500 . ? C107 C108 1.38(3) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C109 O18 1.273(14) 2_647 ? C109 C89 1.495(15) 2_547 ? O19A C110 1.315(17) . ? O19A Zn3 1.977(15) 2_647 ? C110 O20A 1.254(18) . ? O19B Zn3 2.10(2) 2_647 ? O21 C131 1.254(14) . ? O22 C131 1.234(14) . ? C111 C116 1.392(13) . ? C111 C112 1.402(13) . ? C111 C131 1.525(12) . ? C112 C113 1.383(13) . ? C112 H112 0.9500 . ? C113 C114 1.376(14) . ? C113 H113 0.9500 . ? C114 C115 1.412(12) . ? C114 C132 1.519(14) . ? C115 C116 1.406(12) . ? C115 C118 1.549(14) . ? C116 C117 1.541(13) . ? C117 C125 1.524(13) . ? C117 C119 1.529(14) . ? C117 H117 1.0000 . ? C118 C120 1.512(15) . ? C118 C126 1.519(14) . ? C118 H118 1.0000 . ? C119 C120 1.406(14) . ? C119 C124 1.409(15) . ? C120 C121 1.419(16) . ? C121 C122 1.366(19) . ? C121 H121 0.9500 . ? C122 C123 1.359(18) . ? C122 H122 0.9500 . ? C123 C124 1.374(17) . ? C123 H123 0.9500 . ? C124 H124 0.9500 . ? C125 C130 1.376(14) . ? C125 C126 1.410(13) . ? C126 C127 1.389(14) . ? C127 C128 1.400(15) . ? C127 H127 0.9500 . ? C128 C129 1.418(17) . ? C128 H128 0.9500 . ? C129 C130 1.397(16) . ? C129 H129 0.9500 . ? C130 H130 0.9500 . ? O23 C132 1.275(13) . ? O23 Zn5 1.937(7) 2_657 ? C132 O24 1.244(13) . ? O9 C65 1.229(15) . ? O10 C65 1.261(15) . ? C45 C50 1.385(18) . ? C45 C46 1.393(18) . ? C45 C65 1.517(16) . ? C46 C47 1.34(2) . ? C46 H46 0.9500 . ? C47 C48 1.44(2) . ? C47 H47 0.9500 . ? C48 C49 1.398(19) . ? C48 C66A 1.500(19) . ? C49 C50 1.431(17) . ? C49 C52 1.544(19) . ? C50 C51 1.546(16) . ? C51 C53 1.50(2) . ? C51 C59 1.52(2) . ? C51 H51 1.0000 . ? C52 C60 1.47(3) . ? C52 C54 1.54(2) . ? C52 H52 1.0000 . ? C53 C58 1.41(2) . ? C53 C54 1.42(2) . ? C54 C55 1.42(2) . ? C55 C56 1.36(3) . ? C55 H55 0.9500 . ? C56 C57 1.34(3) . ? C56 H56 0.9500 . ? C57 C58 1.40(3) . ? C57 H57 0.9500 . ? C58 H58 0.9500 . ? C59 C64 1.36(3) . ? C59 C60 1.43(2) . ? C60 C61 1.43(3) . ? C61 C62 1.37(4) . ? C61 H61 0.9500 . ? C62 C63 1.38(4) . ? C62 H62 0.9500 . ? C63 C64 1.42(3) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? O11A C66A 1.26(2) . ? C66A O12A 1.27(2) . ? O5 C43 1.224(18) . ? O6 C43 1.228(18) . ? O7 C44 1.328(18) . ? O8 C44 1.284(17) . ? C23 C28 1.397(19) . ? C23 C24 1.41(2) . ? C23 C43 1.510(16) 2_556 ? C24 C25 1.40(2) . ? C24 H24 0.9500 . ? C25 C26 1.39(2) . ? C25 H25 0.9500 . ? C26 C27 1.41(2) . ? C26 C44 1.515(18) . ? C27 C28 1.402(18) . ? C27 C30 1.55(2) . ? C28 C29 1.541(18) . ? C29 C37 1.52(2) . ? C29 C31 1.54(2) . ? C29 H29 1.0000 . ? C30 C38 1.50(3) . ? C30 C32 1.52(3) . ? C30 H30 1.0000 . ? C31 C32 1.40(2) . ? C31 C36 1.45(3) . ? C32 C33 1.38(2) . ? C33 C34 1.27(3) . ? C33 H33 0.9500 . ? C34 C35 1.47(3) . ? C34 H34 0.9500 . ? C35 C36 1.43(2) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.36(2) . ? C37 C38 1.41(2) . ? C38 C39 1.47(3) . ? C39 C40 1.28(3) . ? C39 H39 0.9500 . ? C40 C41 1.44(3) . ? C40 H40 0.9500 . ? C41 C42 1.34(3) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C43 C23 1.510(16) 2_546 ? O1 C21A 1.256(15) . ? O1 Zn7 1.969(9) 1_565 ? O2 C21A 1.243(16) . ? O2 Zn5 2.004(10) 1_565 ? O3 C22A 1.253(18) . ? O4 C22A 1.236(17) . ? C1A C2A 1.393(14) . ? C1A C6A 1.400(14) . ? C1A C21A 1.502(15) . ? C2A C3A 1.400(15) . ? C2A H2A 0.9500 . ? C3A C4A 1.386(14) . ? C3A H3A 0.9500 . ? C4A C5A 1.412(15) . ? C5A C6A 1.388(15) . ? C5A C8A 1.62(2) . ? C6A C7A 1.60(2) . ? C7A C15A 1.52(2) . ? C7A C9A 1.53(2) . ? C7A H7A 1.0000 . ? C8A C16A 1.51(2) . ? C8A C10A 1.52(2) . ? C8A H8A 1.0000 . ? C9A C14A 1.41(2) . ? C9A C10A 1.43(2) . ? C10A C11A 1.50(2) . ? C11A C12A 1.38(3) . ? C11A H11A 0.9500 . ? C12A C13A 1.38(3) . ? C12A H12A 0.9500 . ? C13A C14A 1.38(3) . ? C13A H13M 0.9500 . ? C14A H14V 0.9500 . ? C15A C20A 1.38(2) . ? C15A C16A 1.42(2) . ? C16A C17A 1.40(2) . ? C17A C18A 1.40(2) . ? C17A H17A 0.9500 . ? C18A C19A 1.40(3) . ? C18A H18A 0.9500 . ? C19A C20A 1.40(3) . ? C19A H19A 0.9500 . ? C20A H20A 0.9500 . ? C7B C15B 1.52(2) . ? C7B C9B 1.53(2) . ? C7B H7B 1.0000 . ? C8B C10B 1.51(2) . ? C8B C16B 1.52(2) . ? C8B H8B 1.0000 . ? C9B C10B 1.42(2) . ? C9B C14B 1.42(2) . ? C10B C11B 1.46(2) . ? C11B C12B 1.36(3) . ? C11B H11B 0.9500 . ? C12B C13B 1.38(3) . ? C12B H12B 0.9500 . ? C13B C14B 1.35(3) . ? C13B H13N 0.9500 . ? C14B H14W 0.9500 . ? C15B C20B 1.37(2) . ? C15B C16B 1.42(2) . ? C16B C17B 1.38(2) . ? C17B C18B 1.43(3) . ? C17B H17B 0.9500 . ? C18B C19B 1.37(3) . ? C18B H18B 0.9500 . ? C19B C20B 1.38(3) . ? C19B H19B 0.9500 . ? C20B H20B 0.9500 . ? O31 C148 1.18(2) . ? C148 N5 1.34(2) . ? C148 H148 0.9500 . ? N5 C150 1.40(2) . ? N5 C149 1.45(2) . ? C149 H14S 0.9800 . ? C149 H14T 0.9800 . ? C149 H14U 0.9800 . ? C150 H15A 0.9800 . ? C150 H15B 0.9800 . ? C150 H15C 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 Zn2 O25 Zn1 108.0(4) . . ? Zn2 O25 Zn6 109.9(3) . . ? Zn1 O25 Zn6 110.7(3) . . ? Zn2 O25 Zn4 108.2(3) . . ? Zn1 O25 Zn4 108.0(3) . . ? Zn6 O25 Zn4 111.9(3) . . ? Zn7 O26 Zn5 108.2(3) . . ? Zn7 O26 Zn3 106.8(4) . 2_647 ? Zn5 O26 Zn3 110.3(3) . 2_647 ? Zn7 O26 Zn8 111.5(3) . . ? Zn5 O26 Zn8 107.8(4) . . ? Zn3 O26 Zn8 112.1(3) 2_647 . ? O25 Zn1 O8 112.6(3) . . ? O25 Zn1 O14 121.5(3) . . ? O8 Zn1 O14 105.1(4) . . ? O25 Zn1 O16 112.0(3) . . ? O8 Zn1 O16 101.1(4) . . ? O14 Zn1 O16 102.1(3) . . ? O25 Zn1 C87 97.4(3) . . ? O8 Zn1 C87 130.1(4) . . ? O14 Zn1 C87 27.1(4) . . ? O16 Zn1 C87 103.2(4) . . ? O25 Zn1 Zn2 35.9(2) . . ? O8 Zn1 Zn2 124.7(3) . . ? O14 Zn1 Zn2 129.8(3) . . ? O16 Zn1 Zn2 76.3(2) . . ? C87 Zn1 Zn2 103.2(3) . . ? O25 Zn2 O4 111.8(4) . . ? O25 Zn2 O21 118.8(3) . . ? O4 Zn2 O21 104.5(4) . . ? O25 Zn2 O15 114.0(3) . . ? O4 Zn2 O15 105.3(4) . . ? O21 Zn2 O15 101.0(4) . . ? O25 Zn2 C22A 93.4(3) . . ? O4 Zn2 C22A 18.5(4) . . ? O21 Zn2 C22A 114.5(4) . . ? O15 Zn2 C22A 116.2(4) . . ? O25 Zn2 Zn1 36.1(2) . . ? O4 Zn2 Zn1 124.4(3) . . ? O21 Zn2 Zn1 129.9(3) . . ? O15 Zn2 Zn1 77.9(2) . . ? C22A Zn2 Zn1 110.1(3) . . ? O25 Zn2 Zn6 35.1(2) . . ? O4 Zn2 Zn6 76.6(3) . . ? O21 Zn2 Zn6 130.1(3) . . ? O15 Zn2 Zn6 127.3(2) . . ? C22A Zn2 Zn6 58.2(3) . . ? Zn1 Zn2 Zn6 60.88(4) . . ? O26 Zn3 O30A 135.4(6) 2_657 . ? O26 Zn3 O19A 103.2(5) 2_657 2_657 ? O26 Zn3 O18 116.9(3) 2_657 . ? O30A Zn3 O18 106.0(6) . . ? O19A Zn3 O18 93.2(6) 2_657 . ? O26 Zn3 O30B 134.8(5) 2_657 . ? O18 Zn3 O30B 103.8(5) . . ? O26 Zn3 O19B 85.9(7) 2_657 2_657 ? O18 Zn3 O19B 86.6(6) . 2_657 ? O26 Zn3 O24 88.4(3) 2_657 . ? O30A Zn3 O24 104.8(6) . . ? O19A Zn3 O24 165.8(6) 2_657 . ? O18 Zn3 O24 88.7(4) . . ? O30B Zn3 O24 73.1(6) . . ? O19B Zn3 O24 170.0(8) 2_657 . ? O26 Zn3 Zn7 36.3(2) 2_657 2_657 ? O30A Zn3 Zn7 162.4(5) . 2_657 ? O19A Zn3 Zn7 102.8(6) 2_657 2_657 ? O18 Zn3 Zn7 80.8(2) . 2_657 ? O30B Zn3 Zn7 163.5(4) . 2_657 ? O19B Zn3 Zn7 79.2(8) 2_657 2_657 ? O24 Zn3 Zn7 91.4(3) . 2_657 ? O25 Zn4 O22 104.3(3) . . ? O25 Zn4 O9 95.9(3) . . ? O22 Zn4 O9 88.7(4) . . ? O25 Zn4 O29 166.5(3) . . ? O22 Zn4 O29 81.5(4) . . ? O9 Zn4 O29 96.4(4) . . ? O25 Zn4 O28 87.4(4) . . ? O22 Zn4 O28 168.1(4) . . ? O9 Zn4 O28 87.9(4) . . ? O29 Zn4 O28 87.6(4) . . ? O25 Zn4 O13 82.7(3) . . ? O22 Zn4 O13 91.7(3) . . ? O9 Zn4 O13 178.6(4) . . ? O29 Zn4 O13 85.0(4) . . ? O28 Zn4 O13 92.0(3) . . ? O26 Zn5 O11B 114.8(7) . . ? O26 Zn5 O23 120.5(3) . 2_647 ? O11B Zn5 O23 110.6(8) . 2_647 ? O26 Zn5 O2 107.2(4) . 1_545 ? O11B Zn5 O2 96.6(8) . 1_545 ? O23 Zn5 O2 103.6(4) 2_647 1_545 ? O26 Zn5 O11A 115.2(9) . . ? O23 Zn5 O11A 101.3(9) 2_647 . ? O2 Zn5 O11A 108.1(16) 1_545 . ? O26 Zn5 Zn7 35.7(2) . . ? O11B Zn5 Zn7 113.2(7) . . ? O23 Zn5 Zn7 136.2(2) 2_647 . ? O2 Zn5 Zn7 72.1(3) 1_545 . ? O11A Zn5 Zn7 121.8(7) . . ? O26 Zn5 Zn8 36.5(2) . . ? O11B Zn5 Zn8 81.3(6) . . ? O23 Zn5 Zn8 126.3(3) 2_647 . ? O2 Zn5 Zn8 127.6(3) 1_545 . ? O11A Zn5 Zn8 79.2(10) . . ? Zn7 Zn5 Zn8 61.60(4) . . ? O25 Zn6 O7 113.0(4) . . ? O25 Zn6 O10 115.2(4) . . ? O7 Zn6 O10 108.4(5) . . ? O25 Zn6 O3 110.6(4) . . ? O7 Zn6 O3 104.3(5) . . ? O10 Zn6 O3 104.4(5) . . ? O25 Zn6 Zn2 35.0(2) . . ? O7 Zn6 Zn2 125.7(4) . . ? O10 Zn6 Zn2 124.5(3) . . ? O3 Zn6 Zn2 75.7(3) . . ? O26 Zn7 O6 115.7(4) . . ? O26 Zn7 O17 110.5(3) . . ? O6 Zn7 O17 106.2(4) . . ? O26 Zn7 O1 117.4(4) . 1_545 ? O6 Zn7 O1 100.9(4) . 1_545 ? O17 Zn7 O1 105.0(4) . 1_545 ? O26 Zn7 Zn3 36.9(2) . 2_647 ? O6 Zn7 Zn3 129.5(3) . 2_647 ? O17 Zn7 Zn3 73.6(2) . 2_647 ? O1 Zn7 Zn3 128.6(3) 1_545 2_647 ? O26 Zn7 Zn5 36.1(2) . . ? O6 Zn7 Zn5 127.4(3) . . ? O17 Zn7 Zn5 124.2(3) . . ? O1 Zn7 Zn5 81.3(3) 1_545 . ? Zn3 Zn7 Zn5 61.56(4) 2_647 . ? O20A Zn8 O26 109.2(5) . . ? O26 Zn8 O12B 106.3(7) . . ? O20A Zn8 O5 86.3(10) . . ? O26 Zn8 O5 102.9(4) . . ? O12B Zn8 O5 94.9(9) . . ? O26 Zn8 O20B 108.7(8) . . ? O5 Zn8 O20B 95.7(11) . . ? O20A Zn8 O27 96.4(12) . . ? O26 Zn8 O27 86.8(7) . . ? O12B Zn8 O27 76.3(11) . . ? O5 Zn8 O27 168.6(8) . . ? O20B Zn8 O27 86.8(12) . . ? O26 Zn8 O12A 90.3(7) . . ? O5 Zn8 O12A 82.3(5) . . ? O27 Zn8 O12A 91.6(8) . . ? O20A Zn8 Zn5 136.5(6) . . ? O26 Zn8 Zn5 35.7(2) . . ? O12B Zn8 Zn5 73.5(6) . . ? O5 Zn8 Zn5 119.6(3) . . ? O20B Zn8 Zn5 131.1(10) . . ? O27 Zn8 Zn5 65.4(6) . . ? O12A Zn8 Zn5 64.2(5) . . ? C133 O27 Zn8 136(2) . . ? O27 C133 N1 136(3) . . ? O27 C133 H133 112.0 . . ? N1 C133 H133 112.0 . . ? C133 N1 C135 127(2) . . ? C133 N1 C134 122(2) . . ? C135 N1 C134 111(2) . . ? N1 C134 H13A 109.5 . . ? N1 C134 H13B 109.5 . . ? H13A C134 H13B 109.5 . . ? N1 C134 H13C 109.5 . . ? H13A C134 H13C 109.5 . . ? H13B C134 H13C 109.5 . . ? N1 C135 H13D 109.5 . . ? N1 C135 H13E 109.5 . . ? H13D C135 H13E 109.5 . . ? N1 C135 H13F 109.5 . . ? H13D C135 H13F 109.5 . . ? H13E C135 H13F 109.5 . . ? C136 O28 Zn4 136.5(16) . . ? O28 C136 N2 133(3) . . ? O28 C136 H136 113.5 . . ? N2 C136 H136 113.5 . . ? C136 N2 C138 137(3) . . ? C136 N2 C137 112(2) . . ? C138 N2 C137 111(2) . . ? N2 C137 H13G 109.5 . . ? N2 C137 H13H 109.5 . . ? H13G C137 H13H 109.5 . . ? N2 C137 H13I 109.5 . . ? H13G C137 H13I 109.5 . . ? H13H C137 H13I 109.5 . . ? N2 C138 H13J 109.5 . . ? N2 C138 H13K 109.5 . . ? H13J C138 H13K 109.5 . . ? N2 C138 H13L 109.5 . . ? H13J C138 H13L 109.5 . . ? H13K C138 H13L 109.5 . . ? C139 O29 Zn4 129.3(11) . . ? O29 C139 N3 128.4(15) . . ? O29 C139 H139 115.8 . . ? N3 C139 H139 115.8 . . ? C139 N3 C141 121.1(12) . . ? C139 N3 C140 124.6(12) . . ? C141 N3 C140 114.3(12) . . ? N3 C140 H14A 109.5 . . ? N3 C140 H14B 109.5 . . ? H14A C140 H14B 109.5 . . ? N3 C140 H14C 109.5 . . ? H14A C140 H14C 109.5 . . ? H14B C140 H14C 109.5 . . ? N3 C141 H14D 109.5 . . ? N3 C141 H14E 109.5 . . ? H14D C141 H14E 109.5 . . ? N3 C141 H14F 109.5 . . ? H14D C141 H14F 109.5 . . ? H14E C141 H14F 109.5 . . ? C142 O30A Zn3 128.8(16) . . ? O30A C142 N4A 150.2(19) . . ? O30A C142 H142 104.9 . . ? N4A C142 H142 104.9 . . ? C142 N4A C144 137.5(18) . . ? C142 N4A C143 104.9(18) . . ? C144 N4A C143 113(2) . . ? N4A C143 H14G 109.5 . . ? N4A C143 H14H 109.5 . . ? H14G C143 H14H 109.5 . . ? N4A C143 H14I 109.5 . . ? H14G C143 H14I 109.5 . . ? H14H C143 H14I 109.5 . . ? N4A C144 H14J 109.5 . . ? N4A C144 H14K 109.5 . . ? H14J C144 H14K 109.5 . . ? N4A C144 H14L 109.5 . . ? H14J C144 H14L 109.5 . . ? H14K C144 H14L 109.5 . . ? H14M C146 H14N 109.5 . . ? H14M C146 H14O 109.5 . . ? H14N C146 H14O 109.5 . . ? H14P C147 H14Q 109.5 . . ? H14P C147 H14R 109.5 . . ? H14Q C147 H14R 109.5 . . ? C87 O13 Zn4 117.5(7) . . ? C87 O14 Zn1 106.0(7) . . ? C88 O15 Zn2 127.2(8) . . ? C88 O16 Zn1 127.0(7) . . ? C68 C67 C72 119.8(10) . . ? C68 C67 C87 117.6(10) . . ? C72 C67 C87 122.5(10) . . ? C69 C68 C67 121.0(10) . . ? C69 C68 H68 119.5 . . ? C67 C68 H68 119.5 . . ? C68 C69 C70 119.6(11) . 2_646 ? C68 C69 H69 120.2 . . ? C70 C69 H69 120.2 2_646 . ? C71 C70 C69 119.5(11) . 2_656 ? C71 C70 C88 120.5(10) . . ? C69 C70 C88 119.7(10) 2_656 . ? C72 C71 C70 120.5(10) 2_656 . ? C72 C71 C74 112.7(10) 2_656 . ? C70 C71 C74 126.8(10) . . ? C71 C72 C67 119.6(11) 2_646 . ? C71 C72 C73 113.2(10) 2_646 . ? C67 C72 C73 127.2(11) . . ? C81 C73 C72 107.0(11) . . ? C81 C73 C75 105.9(10) . . ? C72 C73 C75 104.4(10) . . ? C81 C73 H73 112.9 . . ? C72 C73 H73 112.9 . . ? C75 C73 H73 112.9 . . ? C76 C74 C82 107.1(10) . . ? C76 C74 C71 104.7(9) . . ? C82 C74 C71 105.3(10) . . ? C76 C74 H74 113.0 . . ? C82 C74 H74 113.0 . . ? C71 C74 H74 113.0 . . ? C80 C75 C76 120.7(12) . 2_646 ? C80 C75 C73 126.8(11) . . ? C76 C75 C73 112.5(11) 2_646 . ? C75 C76 C77 119.1(11) 2_656 . ? C75 C76 C74 113.8(10) 2_656 . ? C77 C76 C74 127.2(11) . . ? C78 C77 C76 120.6(13) . . ? C78 C77 H77 119.7 . . ? C76 C77 H77 119.7 . . ? C77 C78 C79 120.7(13) . . ? C77 C78 H78 119.6 . . ? C79 C78 H78 119.6 . . ? C80 C79 C78 119.8(14) 2_656 . ? C80 C79 H79 120.1 2_656 . ? C78 C79 H79 120.1 . . ? C75 C80 C79 119.0(13) . 2_646 ? C75 C80 H80 120.5 . . ? C79 C80 H80 120.5 2_646 . ? C86 C81 C82 122.3(13) . 2_646 ? C86 C81 C73 126.2(13) . . ? C82 C81 C73 111.5(11) 2_646 . ? C83 C82 C81 118.7(13) . 2_656 ? C83 C82 C74 126.9(13) . . ? C81 C82 C74 114.5(11) 2_656 . ? C82 C83 C84 117.2(16) . . ? C82 C83 H83 121.4 . . ? C84 C83 H83 121.4 . . ? C85 C84 C83 122.1(15) . . ? C85 C84 H84 118.9 . . ? C83 C84 H84 118.9 . . ? C84 C85 C86 122.0(15) . 2_656 ? C84 C85 H85 119.0 . . ? C86 C85 H85 119.0 2_656 . ? C81 C86 C85 117.7(15) . 2_646 ? C81 C86 H86 121.1 . . ? C85 C86 H86 121.1 2_646 . ? O14 C87 O13 125.8(11) . . ? O14 C87 C67 119.7(10) . . ? O13 C87 C67 114.5(10) . . ? O14 C87 Zn1 46.9(6) . . ? O13 C87 Zn1 79.1(7) . . ? C67 C87 Zn1 165.6(8) . . ? O15 C88 O16 126.6(11) . . ? O15 C88 C70 118.9(10) . . ? O16 C88 C70 114.4(10) . . ? C109 O17 Zn7 135.4(8) . . ? C109 O18 Zn3 122.9(7) 2_657 . ? C90 C89 C94 117.7(10) . . ? C90 C89 C109 120.9(10) . 2_557 ? C94 C89 C109 121.3(10) . 2_557 ? C89 C90 C91 121.1(11) . . ? C89 C90 H90 119.4 . . ? C91 C90 H90 119.4 . . ? C92 C91 C90 121.3(11) . . ? C92 C91 H91 119.4 . . ? C90 C91 H91 119.4 . . ? C91 C92 C93 119.4(11) . . ? C91 C92 C110 117.6(10) . . ? C93 C92 C110 122.9(11) . . ? C92 C93 C94 119.4(11) . . ? C92 C93 C96 128.8(12) . . ? C94 C93 C96 111.8(12) . . ? C93 C94 C89 120.8(11) . . ? C93 C94 C95 114.1(11) . . ? C89 C94 C95 125.1(11) . . ? C103 C95 C94 106.1(13) . . ? C103 C95 C97 106.7(12) . . ? C94 C95 C97 103.6(13) . . ? C103 C95 H95 113.2 . . ? C94 C95 H95 113.2 . . ? C97 C95 H95 113.2 . . ? C104 C96 C93 105.6(10) . . ? C104 C96 C98 108.0(12) . . ? C93 C96 C98 104.6(11) . . ? C104 C96 H96 112.7 . . ? C93 C96 H96 112.7 . . ? C98 C96 H96 112.7 . . ? C98 C97 C102 123(2) . . ? C98 C97 C95 112.9(13) . . ? C102 C97 C95 124.4(17) . . ? C99 C98 C97 119.4(16) . . ? C99 C98 C96 127.9(16) . . ? C97 C98 C96 112.7(15) . . ? C98 C99 C100 121(2) . . ? C98 C99 H99 119.4 . . ? C100 C99 H99 119.4 . . ? C99 C100 C101 116(2) . . ? C99 C100 H100 121.9 . . ? C101 C100 H100 121.9 . . ? C102 C101 C100 123(2) . . ? C102 C101 H101 118.5 . . ? C100 C101 H101 118.5 . . ? C101 C102 C97 117(2) . . ? C101 C102 H102 121.4 . . ? C97 C102 H102 121.4 . . ? C108 C103 C104 117.3(16) . . ? C108 C103 C95 128.4(15) . . ? C104 C103 C95 114.3(14) . . ? C105 C104 C103 122.4(15) . . ? C105 C104 C96 125.6(13) . . ? C103 C104 C96 112.0(13) . . ? C104 C105 C106 118.5(17) . . ? C104 C105 H105 120.7 . . ? C106 C105 H105 120.7 . . ? C107 C106 C105 118.8(19) . . ? C107 C106 H106 120.6 . . ? C105 C106 H106 120.6 . . ? C106 C107 C108 122.5(17) . . ? C106 C107 H107 118.8 . . ? C108 C107 H107 118.8 . . ? C107 C108 C103 120.4(17) . . ? C107 C108 H108 119.8 . . ? C103 C108 H108 119.8 . . ? O17 C109 O18 125.9(10) . 2_647 ? O17 C109 C89 118.6(10) . 2_547 ? O18 C109 C89 115.5(10) 2_647 2_547 ? C110 O19A Zn3 132.4(12) . 2_647 ? O20A C110 O19A 125.3(16) . . ? O20A C110 C92 118.6(14) . . ? O19A C110 C92 112.9(12) . . ? C110 O20A Zn8 125.0(15) . . ? C131 O21 Zn2 123.7(7) . . ? C131 O22 Zn4 135.8(7) . . ? C116 C111 C112 118.3(9) . . ? C116 C111 C131 124.9(9) . . ? C112 C111 C131 116.8(9) . . ? C113 C112 C111 120.8(10) . . ? C113 C112 H112 119.6 . . ? C111 C112 H112 119.6 . . ? C112 C113 C114 121.3(10) . . ? C112 C113 H113 119.3 . . ? C114 C113 H113 119.3 . . ? C113 C114 C115 119.0(9) . . ? C113 C114 C132 118.6(9) . . ? C115 C114 C132 122.1(9) . . ? C114 C115 C116 119.4(9) . . ? C114 C115 C118 127.2(8) . . ? C116 C115 C118 113.4(8) . . ? C111 C116 C115 121.0(9) . . ? C111 C116 C117 126.4(8) . . ? C115 C116 C117 112.6(8) . . ? C125 C117 C119 103.7(8) . . ? C125 C117 C116 107.1(8) . . ? C119 C117 C116 105.1(8) . . ? C125 C117 H117 113.4 . . ? C119 C117 H117 113.4 . . ? C116 C117 H117 113.4 . . ? C120 C118 C126 106.2(8) . . ? C120 C118 C115 103.7(8) . . ? C126 C118 C115 106.8(8) . . ? C120 C118 H118 113.1 . . ? C126 C118 H118 113.1 . . ? C115 C118 H118 113.1 . . ? C120 C119 C124 119.9(10) . . ? C120 C119 C117 112.9(9) . . ? C124 C119 C117 127.2(9) . . ? C119 C120 C121 119.4(10) . . ? C119 C120 C118 113.9(9) . . ? C121 C120 C118 126.7(10) . . ? C122 C121 C120 118.3(11) . . ? C122 C121 H121 120.8 . . ? C120 C121 H121 120.8 . . ? C123 C122 C121 122.4(12) . . ? C123 C122 H122 118.8 . . ? C121 C122 H122 118.8 . . ? C122 C123 C124 121.2(12) . . ? C122 C123 H123 119.4 . . ? C124 C123 H123 119.4 . . ? C123 C124 C119 118.8(11) . . ? C123 C124 H124 120.6 . . ? C119 C124 H124 120.6 . . ? C130 C125 C126 119.6(9) . . ? C130 C125 C117 126.0(9) . . ? C126 C125 C117 114.4(8) . . ? C127 C126 C125 120.8(10) . . ? C127 C126 C118 126.9(9) . . ? C125 C126 C118 112.3(8) . . ? C126 C127 C128 119.7(10) . . ? C126 C127 H127 120.1 . . ? C128 C127 H127 120.1 . . ? C127 C128 C129 119.3(10) . . ? C127 C128 H128 120.3 . . ? C129 C128 H128 120.3 . . ? C130 C129 C128 119.9(10) . . ? C130 C129 H129 120.1 . . ? C128 C129 H129 120.1 . . ? C125 C130 C129 120.6(10) . . ? C125 C130 H130 119.7 . . ? C129 C130 H130 119.7 . . ? O22 C131 O21 127.6(9) . . ? O22 C131 C111 118.6(10) . . ? O21 C131 C111 113.8(9) . . ? C132 O23 Zn5 108.5(6) . 2_657 ? O24 C132 O23 123.5(10) . . ? O24 C132 C114 120.0(9) . . ? O23 C132 C114 116.2(9) . . ? C132 O24 Zn3 124.3(10) . . ? C65 O9 Zn4 137.7(8) . . ? C65 O10 Zn6 120.5(8) . . ? C50 C45 C46 119.2(11) . . ? C50 C45 C65 122.5(11) . . ? C46 C45 C65 118.3(11) . . ? C47 C46 C45 122.2(12) . . ? C47 C46 H46 118.9 . . ? C45 C46 H46 118.9 . . ? C46 C47 C48 121.3(12) . . ? C46 C47 H47 119.3 . . ? C48 C47 H47 119.3 . . ? C49 C48 C47 116.9(12) . . ? C49 C48 C66A 125.7(12) . . ? C47 C48 C66A 116.9(13) . . ? C48 C49 C50 120.7(12) . . ? C48 C49 C52 126.5(12) . . ? C50 C49 C52 112.7(11) . . ? C45 C50 C49 119.5(11) . . ? C45 C50 C51 129.3(11) . . ? C49 C50 C51 111.2(11) . . ? C53 C51 C59 107.8(11) . . ? C53 C51 C50 105.4(11) . . ? C59 C51 C50 105.2(11) . . ? C53 C51 H51 112.6 . . ? C59 C51 H51 112.6 . . ? C50 C51 H51 112.6 . . ? C60 C52 C54 108.8(13) . . ? C60 C52 C49 107.9(13) . . ? C54 C52 C49 102.6(13) . . ? C60 C52 H52 112.4 . . ? C54 C52 H52 112.4 . . ? C49 C52 H52 112.4 . . ? C58 C53 C54 120.0(15) . . ? C58 C53 C51 125.9(13) . . ? C54 C53 C51 114.0(13) . . ? C53 C54 C55 121.0(15) . . ? C53 C54 C52 111.4(13) . . ? C55 C54 C52 127.6(14) . . ? C56 C55 C54 115.8(17) . . ? C56 C55 H55 122.1 . . ? C54 C55 H55 122.1 . . ? C57 C56 C55 124.5(18) . . ? C57 C56 H56 117.7 . . ? C55 C56 H56 117.7 . . ? C56 C57 C58 122.1(18) . . ? C56 C57 H57 119.0 . . ? C58 C57 H57 119.0 . . ? C57 C58 C53 116.5(16) . . ? C57 C58 H58 121.7 . . ? C53 C58 H58 121.7 . . ? C64 C59 C60 121.3(16) . . ? C64 C59 C51 126.4(15) . . ? C60 C59 C51 112.2(15) . . ? C61 C60 C59 117(2) . . ? C61 C60 C52 129.2(18) . . ? C59 C60 C52 113.4(14) . . ? C62 C61 C60 120(2) . . ? C62 C61 H61 119.9 . . ? C60 C61 H61 119.9 . . ? C61 C62 C63 122(2) . . ? C61 C62 H62 119.2 . . ? C63 C62 H62 119.2 . . ? C62 C63 C64 119(2) . . ? C62 C63 H63 120.3 . . ? C64 C63 H63 120.3 . . ? C59 C64 C63 120(2) . . ? C59 C64 H64 120.0 . . ? C63 C64 H64 120.0 . . ? O9 C65 O10 125.7(11) . . ? O9 C65 C45 119.7(10) . . ? O10 C65 C45 114.5(11) . . ? C66A O11A Zn5 117.2(18) . . ? O11A C66A O12A 122.2(18) . . ? O11A C66A C48 114.6(17) . . ? O12A C66A C48 122.6(15) . . ? C66A O12A Zn8 119.1(15) . . ? C43 O5 Zn8 137.8(9) . . ? C43 O6 Zn7 125.3(8) . . ? C44 O7 Zn6 125.8(9) . . ? C44 O8 Zn1 127.0(8) . . ? C28 C23 C24 120.0(12) . . ? C28 C23 C43 123.2(12) . 2_556 ? C24 C23 C43 116.7(12) . 2_556 ? C25 C24 C23 120.0(14) . . ? C25 C24 H24 120.0 . . ? C23 C24 H24 120.0 . . ? C26 C25 C24 121.2(14) . . ? C26 C25 H25 119.4 . . ? C24 C25 H25 119.4 . . ? C25 C26 C27 117.9(13) . . ? C25 C26 C44 118.3(13) . . ? C27 C26 C44 123.5(13) . . ? C28 C27 C26 122.4(13) . . ? C28 C27 C30 112.2(13) . . ? C26 C27 C30 125.4(13) . . ? C23 C28 C27 118.6(13) . . ? C23 C28 C29 126.8(11) . . ? C27 C28 C29 114.3(12) . . ? C37 C29 C31 105.8(11) . . ? C37 C29 C28 106.1(12) . . ? C31 C29 C28 105.1(12) . . ? C37 C29 H29 113.0 . . ? C31 C29 H29 113.0 . . ? C28 C29 H29 113.0 . . ? C38 C30 C32 103.3(13) . . ? C38 C30 C27 103.9(14) . . ? C32 C30 C27 106.2(15) . . ? C38 C30 H30 114.1 . . ? C32 C30 H30 114.1 . . ? C27 C30 H30 114.1 . . ? C32 C31 C36 125.6(15) . . ? C32 C31 C29 110.8(15) . . ? C36 C31 C29 123.6(13) . . ? C33 C32 C31 119.9(19) . . ? C33 C32 C30 123.7(16) . . ? C31 C32 C30 116.3(14) . . ? C34 C33 C32 117.8(18) . . ? C34 C33 H33 121.1 . . ? C32 C33 H33 121.1 . . ? C33 C34 C35 126.1(16) . . ? C33 C34 H34 116.9 . . ? C35 C34 H34 116.9 . . ? C36 C35 C34 119.5(19) . . ? C36 C35 H35 120.2 . . ? C34 C35 H35 120.2 . . ? C35 C36 C31 111.1(17) . . ? C35 C36 H36 124.5 . . ? C31 C36 H36 124.5 . . ? C42 C37 C38 122.0(17) . . ? C42 C37 C29 126.2(14) . . ? C38 C37 C29 111.7(15) . . ? C37 C38 C39 115.0(17) . . ? C37 C38 C30 115.9(16) . . ? C39 C38 C30 129.1(16) . . ? C40 C39 C38 122.1(19) . . ? C40 C39 H39 119.0 . . ? C38 C39 H39 119.0 . . ? C39 C40 C41 120(2) . . ? C39 C40 H40 119.9 . . ? C41 C40 H40 119.9 . . ? C42 C41 C40 120(2) . . ? C42 C41 H41 120.1 . . ? C40 C41 H41 120.1 . . ? C41 C42 C37 120.7(19) . . ? C41 C42 H42 119.7 . . ? C37 C42 H42 119.7 . . ? O5 C43 O6 126.3(10) . . ? O5 C43 C23 115.5(13) . 2_546 ? O6 C43 C23 118.2(13) . 2_546 ? O8 C44 O7 130.6(12) . . ? O8 C44 C26 114.4(12) . . ? O7 C44 C26 114.7(12) . . ? C21A O1 Zn7 123.1(8) . 1_565 ? C21A O2 Zn5 132.7(8) . 1_565 ? C22A O3 Zn6 130.0(9) . . ? C22A O4 Zn2 131.7(9) . . ? C2A C1A C6A 115.6(13) . . ? C2A C1A C21A 122.8(10) . . ? C6A C1A C21A 120.8(11) . . ? C1A C2A C3A 120.6(12) . . ? C1A C2A H2A 119.7 . . ? C3A C2A H2A 119.7 . . ? C4A C3A C2A 120.5(12) . . ? C4A C3A H3A 119.8 . . ? C2A C3A H3A 119.8 . . ? C3A C4A C5A 117.1(12) . . ? C6A C5A C4A 119.6(13) . . ? C6A C5A C8A 109.1(14) . . ? C4A C5A C8A 124.6(15) . . ? C5A C6A C1A 120.9(13) . . ? C5A C6A C7A 113.5(14) . . ? C1A C6A C7A 123.5(14) . . ? C15A C7A C9A 105.3(18) . . ? C15A C7A C6A 113.4(18) . . ? C9A C7A C6A 101.5(16) . . ? C15A C7A H7A 112.0 . . ? C9A C7A H7A 112.0 . . ? C6A C7A H7A 112.0 . . ? C16A C8A C10A 105.4(18) . . ? C16A C8A C5A 115.8(18) . . ? C10A C8A C5A 101.0(15) . . ? C16A C8A H8A 111.3 . . ? C10A C8A H8A 111.3 . . ? C5A C8A H8A 111.3 . . ? C14A C9A C10A 123.0(19) . . ? C14A C9A C7A 125.5(18) . . ? C10A C9A C7A 111.5(16) . . ? C9A C10A C11A 119.4(18) . . ? C9A C10A C8A 111.9(16) . . ? C11A C10A C8A 126.9(18) . . ? C12A C11A C10A 110(2) . . ? C12A C11A H11A 124.8 . . ? C10A C11A H11A 124.8 . . ? C11A C12A C13A 125(3) . . ? C11A C12A H12A 117.6 . . ? C13A C12A H12A 117.6 . . ? C14A C13A C12A 124(3) . . ? C14A C13A H13M 117.8 . . ? C12A C13A H13M 117.8 . . ? C13A C14A C9A 114(2) . . ? C13A C14A H14V 123.2 . . ? C9A C14A H14V 123.2 . . ? C20A C15A C16A 121.2(19) . . ? C20A C15A C7A 126.6(18) . . ? C16A C15A C7A 112.1(16) . . ? C17A C16A C15A 119.9(17) . . ? C17A C16A C8A 127.9(17) . . ? C15A C16A C8A 111.9(16) . . ? C16A C17A C18A 118.1(19) . . ? C16A C17A H17A 120.9 . . ? C18A C17A H17A 120.9 . . ? C19A C18A C17A 121(2) . . ? C19A C18A H18A 119.6 . . ? C17A C18A H18A 119.6 . . ? C18A C19A C20A 120(2) . . ? C18A C19A H19A 119.8 . . ? C20A C19A H19A 119.8 . . ? C15A C20A C19A 118(2) . . ? C15A C20A H20A 121.1 . . ? C19A C20A H20A 121.1 . . ? O2 C21A O1 126.7(11) . . ? O2 C21A C1A 114.3(11) . . ? O1 C21A C1A 118.7(11) . . ? O4 C22A O3 125.2(12) . . ? O4 C22A Zn2 29.8(6) . . ? O3 C22A Zn2 95.7(8) . . ? C15B C7B C9B 103(2) . . ? C15B C7B H7B 111.9 . . ? C9B C7B H7B 111.9 . . ? C10B C8B C16B 105(2) . . ? C10B C8B H8B 111.6 . . ? C16B C8B H8B 111.6 . . ? C10B C9B C14B 122(2) . . ? C10B C9B C7B 110.8(18) . . ? C14B C9B C7B 125(2) . . ? C9B C10B C11B 118(2) . . ? C9B C10B C8B 113.4(18) . . ? C11B C10B C8B 128(2) . . ? C12B C11B C10B 113(3) . . ? C12B C11B H11B 123.7 . . ? C10B C11B H11B 123.7 . . ? C11B C12B C13B 129(3) . . ? C11B C12B H12B 115.6 . . ? C13B C12B H12B 115.6 . . ? C14B C13B C12B 118(3) . . ? C14B C13B H13N 121.1 . . ? C12B C13B H13N 121.1 . . ? C13B C14B C9B 118(2) . . ? C13B C14B H14W 120.8 . . ? C9B C14B H14W 120.8 . . ? C20B C15B C16B 119(2) . . ? C20B C15B C7B 128(2) . . ? C16B C15B C7B 112.6(18) . . ? C17B C16B C15B 118(2) . . ? C17B C16B C8B 131(2) . . ? C15B C16B C8B 111.3(18) . . ? C16B C17B C18B 121(2) . . ? C16B C17B H17B 119.3 . . ? C18B C17B H17B 119.3 . . ? C19B C18B C17B 119(2) . . ? C19B C18B H18B 120.4 . . ? C17B C18B H18B 120.4 . . ? C18B C19B C20B 119(2) . . ? C18B C19B H19B 120.4 . . ? C20B C19B H19B 120.4 . . ? C15B C20B C19B 123(2) . . ? C15B C20B H20B 118.7 . . ? C19B C20B H20B 118.7 . . ? O31 C148 N5 130(3) . . ? O31 C148 H148 114.8 . . ? N5 C148 H148 114.8 . . ? C148 N5 C150 127(2) . . ? C148 N5 C149 111(2) . . ? C150 N5 C149 122(2) . . ? N5 C149 H14S 109.5 . . ? N5 C149 H14T 109.5 . . ? H14S C149 H14T 109.5 . . ? N5 C149 H14U 109.5 . . ? H14S C149 H14U 109.5 . . ? H14T C149 H14U 109.5 . . ? N5 C150 H15A 109.5 . . ? N5 C150 H15B 109.5 . . ? H15A C150 H15B 109.5 . . ? N5 C150 H15C 109.5 . . ? H15A C150 H15C 109.5 . . ? H15B C150 H15C 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 Zn8 O27 C133 N1 172(3) . . . . ? O27 C133 N1 C135 179(3) . . . . ? O27 C133 N1 C134 3(5) . . . . ? Zn4 O28 C136 N2 -80(4) . . . . ? O28 C136 N2 C138 174(4) . . . . ? O28 C136 N2 C137 0(4) . . . . ? Zn4 O29 C139 N3 170.3(12) . . . . ? O29 C139 N3 C141 173.9(17) . . . . ? O29 C139 N3 C140 -7(3) . . . . ? Zn3 O30A C142 N4A 176(2) . . . . ? O30A C142 N4A C144 173(4) . . . . ? O30A C142 N4A C143 20(4) . . . . ? C72 C67 C68 C69 -1.8(18) . . . . ? C87 C67 C68 C69 175.9(11) . . . . ? C67 C68 C69 C70 3.1(19) . . . 2_646 ? C69 C70 C71 C72 1.3(18) 2_656 . . 2_656 ? C88 C70 C71 C72 174.9(11) . . . 2_656 ? C69 C70 C71 C74 -175.6(11) 2_656 . . . ? C88 C70 C71 C74 -2.0(18) . . . . ? C68 C67 C72 C71 0.2(18) . . . 2_646 ? C87 C67 C72 C71 -177.4(11) . . . 2_646 ? C68 C67 C72 C73 178.2(12) . . . . ? C87 C67 C72 C73 0.6(19) . . . . ? C71 C72 C73 C81 -55.3(14) 2_646 . . . ? C67 C72 C73 C81 126.6(13) . . . . ? C71 C72 C73 C75 56.7(13) 2_646 . . . ? C67 C72 C73 C75 -121.4(13) . . . . ? C72 C71 C74 C76 -56.6(13) 2_656 . . . ? C70 C71 C74 C76 120.6(13) . . . . ? C72 C71 C74 C82 56.1(13) 2_656 . . . ? C70 C71 C74 C82 -126.8(13) . . . . ? C81 C73 C75 C80 -122.7(14) . . . . ? C72 C73 C75 C80 124.5(13) . . . . ? C81 C73 C75 C76 56.7(13) . . . 2_646 ? C72 C73 C75 C76 -56.1(13) . . . 2_646 ? C82 C74 C76 C75 -53.9(12) . . . 2_656 ? C71 C74 C76 C75 57.5(12) . . . 2_656 ? C82 C74 C76 C77 125.2(12) . . . . ? C71 C74 C76 C77 -123.4(12) . . . . ? C75 C76 C77 C78 -0.5(18) 2_656 . . . ? C74 C76 C77 C78 -179.5(11) . . . . ? C76 C77 C78 C79 0(2) . . . . ? C77 C78 C79 C80 1(2) . . . 2_656 ? C76 C75 C80 C79 2.6(19) 2_646 . . 2_646 ? C73 C75 C80 C79 -178.0(13) . . . 2_646 ? C72 C73 C81 C86 -122.5(15) . . . . ? C75 C73 C81 C86 126.5(14) . . . . ? C72 C73 C81 C82 55.1(14) . . . 2_646 ? C75 C73 C81 C82 -55.9(14) . . . 2_646 ? C76 C74 C82 C83 -126.6(14) . . . . ? C71 C74 C82 C83 122.4(14) . . . . ? C76 C74 C82 C81 54.5(13) . . . 2_656 ? C71 C74 C82 C81 -56.5(14) . . . 2_656 ? C81 C82 C83 C84 -1(2) 2_656 . . . ? C74 C82 C83 C84 -179.8(14) . . . . ? C82 C83 C84 C85 2(3) . . . . ? C83 C84 C85 C86 -1(3) . . . 2_656 ? C82 C81 C86 C85 1(2) 2_646 . . 2_646 ? C73 C81 C86 C85 178.0(15) . . . 2_646 ? Zn1 O14 C87 O13 -6.8(15) . . . . ? Zn1 O14 C87 C67 173.4(8) . . . . ? Zn4 O13 C87 O14 76.1(14) . . . . ? Zn4 O13 C87 C67 -104.1(10) . . . . ? Zn4 O13 C87 Zn1 71.0(6) . . . . ? C68 C67 C87 O14 152.1(11) . . . . ? C72 C67 C87 O14 -30.3(17) . . . . ? C68 C67 C87 O13 -27.8(15) . . . . ? C72 C67 C87 O13 149.9(11) . . . . ? C68 C67 C87 Zn1 172(3) . . . . ? C72 C67 C87 Zn1 -10(4) . . . . ? Zn2 O15 C88 O16 21.9(17) . . . . ? Zn2 O15 C88 C70 -160.3(8) . . . . ? Zn1 O16 C88 O15 -31.0(16) . . . . ? Zn1 O16 C88 C70 151.2(8) . . . . ? C71 C70 C88 O15 44.1(16) . . . . ? C69 C70 C88 O15 -142.4(12) 2_656 . . . ? C71 C70 C88 O16 -137.9(11) . . . . ? C69 C70 C88 O16 35.7(16) 2_656 . . . ? C94 C89 C90 C91 -6.5(19) . . . . ? C109 C89 C90 C91 168.6(11) 2_557 . . . ? C89 C90 C91 C92 4.1(18) . . . . ? C90 C91 C92 C93 1.3(17) . . . . ? C90 C91 C92 C110 -174.8(11) . . . . ? C91 C92 C93 C94 -3.9(19) . . . . ? C110 C92 C93 C94 171.9(12) . . . . ? C91 C92 C93 C96 173.6(12) . . . . ? C110 C92 C93 C96 -11(2) . . . . ? C92 C93 C94 C89 1(2) . . . . ? C96 C93 C94 C89 -176.5(12) . . . . ? C92 C93 C94 C95 179.9(14) . . . . ? C96 C93 C94 C95 2.0(18) . . . . ? C90 C89 C94 C93 4(2) . . . . ? C109 C89 C94 C93 -171.4(13) 2_557 . . . ? C90 C89 C94 C95 -174.6(15) . . . . ? C109 C89 C94 C95 10(2) 2_557 . . . ? C93 C94 C95 C103 53.8(18) . . . . ? C89 C94 C95 C103 -127.8(15) . . . . ? C93 C94 C95 C97 -58.4(16) . . . . ? C89 C94 C95 C97 120.0(15) . . . . ? C92 C93 C96 C104 124.7(15) . . . . ? C94 C93 C96 C104 -57.6(15) . . . . ? C92 C93 C96 C98 -121.5(15) . . . . ? C94 C93 C96 C98 56.2(15) . . . . ? C103 C95 C97 C98 -55.1(17) . . . . ? C94 C95 C97 C98 56.7(17) . . . . ? C103 C95 C97 C102 125.0(17) . . . . ? C94 C95 C97 C102 -123.2(17) . . . . ? C102 C97 C98 C99 0(3) . . . . ? C95 C97 C98 C99 179.7(16) . . . . ? C102 C97 C98 C96 -179.3(15) . . . . ? C95 C97 C98 C96 1(2) . . . . ? C104 C96 C98 C99 -124.4(19) . . . . ? C93 C96 C98 C99 123.5(19) . . . . ? C104 C96 C98 C97 54.3(16) . . . . ? C93 C96 C98 C97 -57.8(17) . . . . ? C97 C98 C99 C100 1(3) . . . . ? C96 C98 C99 C100 180(2) . . . . ? C98 C99 C100 C101 -4(4) . . . . ? C99 C100 C101 C102 6(4) . . . . ? C100 C101 C102 C97 -6(4) . . . . ? C98 C97 C102 C101 3(3) . . . . ? C95 C97 C102 C101 -177.6(19) . . . . ? C94 C95 C103 C108 123.5(17) . . . . ? C97 C95 C103 C108 -126.5(18) . . . . ? C94 C95 C103 C104 -54.8(17) . . . . ? C97 C95 C103 C104 55.2(16) . . . . ? C108 C103 C104 C105 0(2) . . . . ? C95 C103 C104 C105 178.1(14) . . . . ? C108 C103 C104 C96 -179.2(13) . . . . ? C95 C103 C104 C96 -0.6(17) . . . . ? C93 C96 C104 C105 -121.8(14) . . . . ? C98 C96 C104 C105 126.7(15) . . . . ? C93 C96 C104 C103 56.8(15) . . . . ? C98 C96 C104 C103 -54.6(14) . . . . ? C103 C104 C105 C106 0(2) . . . . ? C96 C104 C105 C106 178.6(15) . . . . ? C104 C105 C106 C107 1(3) . . . . ? C105 C106 C107 C108 -2(3) . . . . ? C106 C107 C108 C103 2(3) . . . . ? C104 C103 C108 C107 0(3) . . . . ? C95 C103 C108 C107 -178.6(17) . . . . ? Zn7 O17 C109 O18 5(2) . . . 2_647 ? Zn7 O17 C109 C89 -176.6(9) . . . 2_547 ? Zn3 O19A C110 O20A -24(3) 2_647 . . . ? Zn3 O19A C110 C92 176.4(14) 2_647 . . . ? C91 C92 C110 O20A -12(2) . . . . ? C93 C92 C110 O20A 172(2) . . . . ? C91 C92 C110 O19A 148.7(14) . . . . ? C93 C92 C110 O19A -27.2(19) . . . . ? O19A C110 O20A Zn8 32(4) . . . . ? C92 C110 O20A Zn8 -169.1(15) . . . . ? C116 C111 C112 C113 0.1(18) . . . . ? C131 C111 C112 C113 179.2(11) . . . . ? C111 C112 C113 C114 3(2) . . . . ? C112 C113 C114 C115 -2.7(19) . . . . ? C112 C113 C114 C132 171.4(12) . . . . ? C113 C114 C115 C116 -0.8(17) . . . . ? C132 C114 C115 C116 -174.6(11) . . . . ? C113 C114 C115 C118 -179.8(11) . . . . ? C132 C114 C115 C118 6.4(18) . . . . ? C112 C111 C116 C115 -3.6(16) . . . . ? C131 C111 C116 C115 177.4(10) . . . . ? C112 C111 C116 C117 179.7(11) . . . . ? C131 C111 C116 C117 0.6(17) . . . . ? C114 C115 C116 C111 3.9(16) . . . . ? C118 C115 C116 C111 -177.0(10) . . . . ? C114 C115 C116 C117 -178.9(9) . . . . ? C118 C115 C116 C117 0.2(13) . . . . ? C111 C116 C117 C125 122.9(11) . . . . ? C115 C116 C117 C125 -54.1(11) . . . . ? C111 C116 C117 C119 -127.2(11) . . . . ? C115 C116 C117 C119 55.8(11) . . . . ? C114 C115 C118 C120 122.3(11) . . . . ? C116 C115 C118 C120 -56.8(11) . . . . ? C114 C115 C118 C126 -125.8(11) . . . . ? C116 C115 C118 C126 55.2(11) . . . . ? C125 C117 C119 C120 57.1(10) . . . . ? C116 C117 C119 C120 -55.1(11) . . . . ? C125 C117 C119 C124 -124.6(11) . . . . ? C116 C117 C119 C124 123.1(11) . . . . ? C124 C119 C120 C121 1.1(16) . . . . ? C117 C119 C120 C121 179.4(10) . . . . ? C124 C119 C120 C118 179.3(10) . . . . ? C117 C119 C120 C118 -2.4(13) . . . . ? C126 C118 C120 C119 -54.4(11) . . . . ? C115 C118 C120 C119 58.0(11) . . . . ? C126 C118 C120 C121 123.6(12) . . . . ? C115 C118 C120 C121 -124.0(12) . . . . ? C119 C120 C121 C122 -0.3(18) . . . . ? C118 C120 C121 C122 -178.2(12) . . . . ? C120 C121 C122 C123 -1(2) . . . . ? C121 C122 C123 C124 2(2) . . . . ? C122 C123 C124 C119 -2(2) . . . . ? C120 C119 C124 C123 -0.2(17) . . . . ? C117 C119 C124 C123 -178.3(11) . . . . ? C119 C117 C125 C130 123.1(11) . . . . ? C116 C117 C125 C130 -126.1(11) . . . . ? C119 C117 C125 C126 -57.1(11) . . . . ? C116 C117 C125 C126 53.7(11) . . . . ? C130 C125 C126 C127 -0.8(16) . . . . ? C117 C125 C126 C127 179.4(10) . . . . ? C130 C125 C126 C118 -178.5(10) . . . . ? C117 C125 C126 C118 1.7(13) . . . . ? C120 C118 C126 C127 -123.2(12) . . . . ? C115 C118 C126 C127 126.6(11) . . . . ? C120 C118 C126 C125 54.4(11) . . . . ? C115 C118 C126 C125 -55.8(11) . . . . ? C125 C126 C127 C128 -2.0(17) . . . . ? C118 C126 C127 C128 175.3(11) . . . . ? C126 C127 C128 C129 3.1(18) . . . . ? C127 C128 C129 C130 -1.5(18) . . . . ? C126 C125 C130 C129 2.4(17) . . . . ? C117 C125 C130 C129 -177.8(10) . . . . ? C128 C129 C130 C125 -1.3(18) . . . . ? Zn4 O22 C131 O21 -4.1(18) . . . . ? Zn4 O22 C131 C111 175.2(7) . . . . ? Zn2 O21 C131 O22 13.6(17) . . . . ? Zn2 O21 C131 C111 -165.7(7) . . . . ? C116 C111 C131 O22 28.7(16) . . . . ? C112 C111 C131 O22 -150.4(11) . . . . ? C116 C111 C131 O21 -151.9(11) . . . . ? C112 C111 C131 O21 29.0(15) . . . . ? Zn5 O23 C132 O24 2.3(18) 2_657 . . . ? Zn5 O23 C132 C114 176.8(9) 2_657 . . . ? C113 C114 C132 O24 -155.9(14) . . . . ? C115 C114 C132 O24 18(2) . . . . ? C113 C114 C132 O23 29.4(18) . . . . ? C115 C114 C132 O23 -156.7(12) . . . . ? O23 C132 O24 Zn3 -67.6(18) . . . . ? C114 C132 O24 Zn3 118.1(11) . . . . ? C50 C45 C46 C47 5(3) . . . . ? C65 C45 C46 C47 -171.9(15) . . . . ? C45 C46 C47 C48 -2(3) . . . . ? C46 C47 C48 C49 -3(3) . . . . ? C46 C47 C48 C66A 169.9(18) . . . . ? C47 C48 C49 C50 4(3) . . . . ? C66A C48 C49 C50 -168.0(18) . . . . ? C47 C48 C49 C52 -175.5(17) . . . . ? C66A C48 C49 C52 12(3) . . . . ? C46 C45 C50 C49 -3(2) . . . . ? C65 C45 C50 C49 173.1(14) . . . . ? C46 C45 C50 C51 179.9(15) . . . . ? C65 C45 C50 C51 -4(3) . . . . ? C48 C49 C50 C45 -1(3) . . . . ? C52 C49 C50 C45 178.6(15) . . . . ? C48 C49 C50 C51 176.2(15) . . . . ? C52 C49 C50 C51 -4.1(19) . . . . ? C45 C50 C51 C53 122.0(17) . . . . ? C49 C50 C51 C53 -55.0(16) . . . . ? C45 C50 C51 C59 -124.3(17) . . . . ? C49 C50 C51 C59 58.8(16) . . . . ? C48 C49 C52 C60 126.1(18) . . . . ? C50 C49 C52 C60 -53.5(18) . . . . ? C48 C49 C52 C54 -119.2(18) . . . . ? C50 C49 C52 C54 61.2(18) . . . . ? C59 C51 C53 C58 130.4(15) . . . . ? C50 C51 C53 C58 -117.7(15) . . . . ? C59 C51 C53 C54 -54.6(16) . . . . ? C50 C51 C53 C54 57.3(15) . . . . ? C58 C53 C54 C55 -3(2) . . . . ? C51 C53 C54 C55 -178.2(14) . . . . ? C58 C53 C54 C52 176.6(14) . . . . ? C51 C53 C54 C52 1.2(18) . . . . ? C60 C52 C54 C53 54.5(16) . . . . ? C49 C52 C54 C53 -59.6(16) . . . . ? C60 C52 C54 C55 -126.1(17) . . . . ? C49 C52 C54 C55 119.8(17) . . . . ? C53 C54 C55 C56 1(2) . . . . ? C52 C54 C55 C56 -178.0(17) . . . . ? C54 C55 C56 C57 0(3) . . . . ? C55 C56 C57 C58 0(3) . . . . ? C56 C57 C58 C53 -1(3) . . . . ? C54 C53 C58 C57 3(2) . . . . ? C51 C53 C58 C57 177.5(15) . . . . ? C53 C51 C59 C64 -124.9(15) . . . . ? C50 C51 C59 C64 123.0(15) . . . . ? C53 C51 C59 C60 53.8(15) . . . . ? C50 C51 C59 C60 -58.3(15) . . . . ? C64 C59 C60 C61 0(2) . . . . ? C51 C59 C60 C61 -178.3(15) . . . . ? C64 C59 C60 C52 179.9(14) . . . . ? C51 C59 C60 C52 1.1(17) . . . . ? C54 C52 C60 C61 123.9(19) . . . . ? C49 C52 C60 C61 -125.6(19) . . . . ? C54 C52 C60 C59 -55.4(16) . . . . ? C49 C52 C60 C59 55.1(16) . . . . ? C59 C60 C61 C62 0(3) . . . . ? C52 C60 C61 C62 -179.8(19) . . . . ? C60 C61 C62 C63 1(4) . . . . ? C61 C62 C63 C64 -2(4) . . . . ? C60 C59 C64 C63 -1(2) . . . . ? C51 C59 C64 C63 177.2(15) . . . . ? C62 C63 C64 C59 2(3) . . . . ? Zn4 O9 C65 O10 -19(2) . . . . ? Zn4 O9 C65 C45 165.2(10) . . . . ? Zn6 O10 C65 O9 -19.5(19) . . . . ? Zn6 O10 C65 C45 156.7(9) . . . . ? C50 C45 C65 O9 -4(2) . . . . ? C46 C45 C65 O9 172.4(14) . . . . ? C50 C45 C65 O10 179.5(14) . . . . ? C46 C45 C65 O10 -4.0(19) . . . . ? Zn5 O11A C66A O12A 2(5) . . . . ? Zn5 O11A C66A C48 -169(2) . . . . ? C49 C48 C66A O11A 9(4) . . . . ? C47 C48 C66A O11A -163(3) . . . . ? C49 C48 C66A O12A -161(2) . . . . ? C47 C48 C66A O12A 26(3) . . . . ? O11A C66A O12A Zn8 58(4) . . . . ? C48 C66A O12A Zn8 -132.2(19) . . . . ? C28 C23 C24 C25 0(3) . . . . ? C43 C23 C24 C25 -177.4(18) 2_556 . . . ? C23 C24 C25 C26 -1(3) . . . . ? C24 C25 C26 C27 2(3) . . . . ? C24 C25 C26 C44 -172.3(18) . . . . ? C25 C26 C27 C28 -2(3) . . . . ? C44 C26 C27 C28 171.9(18) . . . . ? C25 C26 C27 C30 178.6(19) . . . . ? C44 C26 C27 C30 -8(3) . . . . ? C24 C23 C28 C27 0(3) . . . . ? C43 C23 C28 C27 177.2(18) 2_556 . . . ? C24 C23 C28 C29 -173.6(19) . . . . ? C43 C23 C28 C29 4(3) 2_556 . . . ? C26 C27 C28 C23 1(3) . . . . ? C30 C27 C28 C23 -179.3(19) . . . . ? C26 C27 C28 C29 175.2(18) . . . . ? C30 C27 C28 C29 -5(3) . . . . ? C23 C28 C29 C37 121(2) . . . . ? C27 C28 C29 C37 -52(2) . . . . ? C23 C28 C29 C31 -127(2) . . . . ? C27 C28 C29 C31 60(2) . . . . ? C28 C27 C30 C38 58(2) . . . . ? C26 C27 C30 C38 -122(2) . . . . ? C28 C27 C30 C32 -51(2) . . . . ? C26 C27 C30 C32 129(2) . . . . ? C37 C29 C31 C32 56.5(14) . . . . ? C28 C29 C31 C32 -55.6(16) . . . . ? C37 C29 C31 C36 -122.2(14) . . . . ? C28 C29 C31 C36 125.8(15) . . . . ? C36 C31 C32 C33 1(2) . . . . ? C29 C31 C32 C33 -178.0(14) . . . . ? C36 C31 C32 C30 178.3(15) . . . . ? C29 C31 C32 C30 -0.4(19) . . . . ? C38 C30 C32 C33 123.3(16) . . . . ? C27 C30 C32 C33 -127.7(15) . . . . ? C38 C30 C32 C31 -54.2(17) . . . . ? C27 C30 C32 C31 54.8(18) . . . . ? C31 C32 C33 C34 0(2) . . . . ? C30 C32 C33 C34 -177.8(16) . . . . ? C32 C33 C34 C35 0(3) . . . . ? C33 C34 C35 C36 0(3) . . . . ? C34 C35 C36 C31 0(2) . . . . ? C32 C31 C36 C35 0(2) . . . . ? C29 C31 C36 C35 178.1(13) . . . . ? C31 C29 C37 C42 122.6(16) . . . . ? C28 C29 C37 C42 -126.1(15) . . . . ? C31 C29 C37 C38 -56.1(14) . . . . ? C28 C29 C37 C38 55.2(15) . . . . ? C42 C37 C38 C39 0(2) . . . . ? C29 C37 C38 C39 178.7(13) . . . . ? C42 C37 C38 C30 -179.6(15) . . . . ? C29 C37 C38 C30 -0.8(19) . . . . ? C32 C30 C38 C37 54.9(17) . . . . ? C27 C30 C38 C37 -55.7(19) . . . . ? C32 C30 C38 C39 -124.5(18) . . . . ? C27 C30 C38 C39 124.8(17) . . . . ? C37 C38 C39 C40 -2(3) . . . . ? C30 C38 C39 C40 177(2) . . . . ? C38 C39 C40 C41 3(3) . . . . ? C39 C40 C41 C42 -3(3) . . . . ? C40 C41 C42 C37 0(3) . . . . ? C38 C37 C42 C41 1(3) . . . . ? C29 C37 C42 C41 -177.7(16) . . . . ? Zn8 O5 C43 O6 6(2) . . . . ? Zn8 O5 C43 C23 -173.2(11) . . . 2_546 ? Zn7 O6 C43 O5 3(2) . . . . ? Zn7 O6 C43 C23 -178.3(10) . . . 2_546 ? Zn1 O8 C44 O7 6(3) . . . . ? Zn1 O8 C44 C26 -167.6(10) . . . . ? Zn6 O7 C44 O8 -2(3) . . . . ? Zn6 O7 C44 C26 171.6(11) . . . . ? C25 C26 C44 O8 146.4(16) . . . . ? C27 C26 C44 O8 -27(3) . . . . ? C25 C26 C44 O7 -28(2) . . . . ? C27 C26 C44 O7 158.2(18) . . . . ? C6A C1A C2A C3A -19(3) . . . . ? C21A C1A C2A C3A 171.3(19) . . . . ? C1A C2A C3A C4A -2(4) . . . . ? C2A C3A C4A C5A 17(3) . . . . ? C3A C4A C5A C6A -12(4) . . . . ? C3A C4A C5A C8A 136(2) . . . . ? C4A C5A C6A C1A -9(4) . . . . ? C8A C5A C6A C1A -162(2) . . . . ? C4A C5A C6A C7A 155(2) . . . . ? C8A C5A C6A C7A 2(3) . . . . ? C2A C1A C6A C5A 25(4) . . . . ? C21A C1A C6A C5A -166(2) . . . . ? C2A C1A C6A C7A -138(2) . . . . ? C21A C1A C6A C7A 32(3) . . . . ? C5A C6A C7A C15A -53(3) . . . . ? C1A C6A C7A C15A 110(2) . . . . ? C5A C6A C7A C9A 59(3) . . . . ? C1A C6A C7A C9A -137(2) . . . . ? C6A C5A C8A C16A 50(3) . . . . ? C4A C5A C8A C16A -101(3) . . . . ? C6A C5A C8A C10A -63(2) . . . . ? C4A C5A C8A C10A 146(2) . . . . ? C15A C7A C9A C14A -122(3) . . . . ? C6A C7A C9A C14A 119(3) . . . . ? C15A C7A C9A C10A 58(2) . . . . ? C6A C7A C9A C10A -60(2) . . . . ? C14A C9A C10A C11A 14(4) . . . . ? C7A C9A C10A C11A -166(2) . . . . ? C14A C9A C10A C8A -180(2) . . . . ? C7A C9A C10A C8A -1(3) . . . . ? C16A C8A C10A C9A -58(2) . . . . ? C5A C8A C10A C9A 63(2) . . . . ? C16A C8A C10A C11A 106(3) . . . . ? C5A C8A C10A C11A -133(3) . . . . ? C9A C10A C11A C12A -23(4) . . . . ? C8A C10A C11A C12A 174(3) . . . . ? C10A C11A C12A C13A 22(5) . . . . ? C11A C12A C13A C14A -10(6) . . . . ? C12A C13A C14A C9A -2(5) . . . . ? C10A C9A C14A C13A -1(4) . . . . ? C7A C9A C14A C13A 180(2) . . . . ? C9A C7A C15A C20A 125(3) . . . . ? C6A C7A C15A C20A -125(3) . . . . ? C9A C7A C15A C16A -57(3) . . . . ? C6A C7A C15A C16A 53(3) . . . . ? C20A C15A C16A C17A -9(5) . . . . ? C7A C15A C16A C17A 173(2) . . . . ? C20A C15A C16A C8A 177(3) . . . . ? C7A C15A C16A C8A -1(3) . . . . ? C10A C8A C16A C17A -115(3) . . . . ? C5A C8A C16A C17A 135(3) . . . . ? C10A C8A C16A C15A 59(3) . . . . ? C5A C8A C16A C15A -51(3) . . . . ? C15A C16A C17A C18A 4(4) . . . . ? C8A C16A C17A C18A 178(3) . . . . ? C16A C17A C18A C19A -5(5) . . . . ? C17A C18A C19A C20A 10(7) . . . . ? C16A C15A C20A C19A 13(6) . . . . ? C7A C15A C20A C19A -169(3) . . . . ? C18A C19A C20A C15A -14(7) . . . . ? Zn5 O2 C21A O1 -26(2) 1_565 . . . ? Zn5 O2 C21A C1A 146.7(11) 1_565 . . . ? Zn7 O1 C21A O2 7.0(19) 1_565 . . . ? Zn7 O1 C21A C1A -165.8(10) 1_565 . . . ? C2A C1A C21A O2 -171.5(17) . . . . ? C6A C1A C21A O2 19(2) . . . . ? C2A C1A C21A O1 2(2) . . . . ? C6A C1A C21A O1 -166.9(18) . . . . ? Zn2 O4 C22A O3 -9(2) . . . . ? Zn6 O3 C22A O4 12(3) . . . . ? Zn6 O3 C22A Zn2 7.0(15) . . . . ? C15B C7B C9B C10B -61(3) . . . . ? C15B C7B C9B C14B 135(4) . . . . ? C14B C9B C10B C11B -9(6) . . . . ? C7B C9B C10B C11B -174(4) . . . . ? C14B C9B C10B C8B 167(4) . . . . ? C7B C9B C10B C8B 3(4) . . . . ? C16B C8B C10B C9B 57(3) . . . . ? C16B C8B C10B C11B -127(4) . . . . ? C9B C10B C11B C12B 16(7) . . . . ? C8B C10B C11B C12B -160(5) . . . . ? C10B C11B C12B C13B -16(10) . . . . ? C11B C12B C13B C14B 8(11) . . . . ? C12B C13B C14B C9B 1(9) . . . . ? C10B C9B C14B C13B 1(7) . . . . ? C7B C9B C14B C13B 163(4) . . . . ? C9B C7B C15B C20B -121(4) . . . . ? C9B C7B C15B C16B 60(3) . . . . ? C20B C15B C16B C17B 6(5) . . . . ? C7B C15B C16B C17B -175(3) . . . . ? C20B C15B C16B C8B 180(3) . . . . ? C7B C15B C16B C8B -1(4) . . . . ? C10B C8B C16B C17B 115(4) . . . . ? C10B C8B C16B C15B -57(3) . . . . ? C15B C16B C17B C18B -5(6) . . . . ? C8B C16B C17B C18B -178(3) . . . . ? C16B C17B C18B C19B 5(7) . . . . ? C17B C18B C19B C20B -5(7) . . . . ? C16B C15B C20B C19B -7(6) . . . . ? C7B C15B C20B C19B 175(3) . . . . ? C18B C19B C20B C15B 6(7) . . . . ? O31 C148 N5 C150 -179(3) . . . . ? O31 C148 N5 C149 4(4) . . . . ? _refine_diff_density_max 2.189 _refine_diff_density_min -0.957 _refine_diff_density_rms 0.176 _shelxl_version_number 2012-9 _shelx_res_file ; TITL mm157 in P2(1) CELL 0.71073 23.3099 15.3407 23.6838 90.000 113.845 90.000 ZERR 4.00 0.0023 0.0015 0.0023 0.000 0.003 0.000 LATT -1 SYMM - X, 1/2 + Y, - Z SFAC C H O ZN N UNIT 292 209 61 16 9 MERG 2 TWIN ISOR ISOR 0.01 C11A C14A C15A C12B O19B C143 ISOR 0.01 C10A O12A O20B O20A C22A C22B ISOR 0.01 O19A O12B SIMU EXYZ C1A C1B EADP C1A C1B EXYZ C2A C6B EADP C2A C6B EXYZ C3A C5B EADP C3A C5B EXYZ C4A C4B EADP C4A C4B EXYZ C5A C3B EADP C5A C3B EXYZ C6A C2B EADP C6A C2B EXYZ C21A C21B EADP C21A C21B EXYZ C22A C22B EADP C22A C22B EXYZ C142 C145 EADP C142 C145 EXYZ C110 C210 EADP C110 C210 EXYZ C66A C66B EADP C66A C66B EXYZ N4A N4B EADP N4A N4B FLAT O27 C133 N1 C134 C135 FLAT O31 C148 N5 C149 C150 FLAT O28 C136 N2 C137 C138 DFIX 2.100 0.02 O11B ZN5 DFIX 2.100 0.02 O12A ZN8 DFIX 2.100 0.02 O11A ZN5 DFIX 2.100 0.02 O20B ZN8 DFIX 2.100 0.02 O12B ZN8 DFIX 2.100 0.02 O19B ZN3 FMAP 2 PLAN 20 SIZE 0.02 0.11 0.15 ACTA BOND $H CONF L.S. 20 TEMP -183.00 WGHT 0.144000 22.127100 BASF 0.67612 FVAR 0.16741 0.42054 0.43341 0.56299 0.45891 0.63447 O25 3 0.347302 0.784474 0.587013 11.00000 0.01801 0.02289 = 0.01544 -0.00008 0.00902 -0.00182 O26 3 0.164557 0.289572 0.906998 11.00000 0.01444 0.01820 = 0.01678 -0.00219 0.00232 0.00271 ZN1 4 0.341345 0.825517 0.507872 11.00000 0.01478 0.02579 = 0.01056 0.00107 0.00271 -0.00004 ZN2 4 0.391122 0.870918 0.647679 11.00000 0.01552 0.01916 = 0.01159 -0.00018 0.00338 0.00137 ZN3 4 0.830078 0.792450 1.008988 11.00000 0.02973 0.01878 = 0.02425 -0.00043 0.01878 0.00095 ZN4 4 0.399793 0.672989 0.607850 11.00000 0.01915 0.01862 = 0.01152 -0.00100 0.00376 -0.00172 ZN5 4 0.246444 0.268302 0.907133 11.00000 0.01024 0.03044 = 0.01651 0.00585 0.00563 0.00473 ZN6 4 0.265043 0.765616 0.585758 11.00000 0.02117 0.02687 = 0.02104 0.00066 0.00919 0.00040 ZN7 4 0.111107 0.193585 0.866541 11.00000 0.01832 0.02716 = 0.02179 -0.00508 0.00876 -0.00103 ZN8 4 0.132756 0.400100 0.862997 11.00000 0.01467 0.03229 = 0.02384 -0.00227 0.00286 0.00654 O27 3 0.220844 0.455831 0.921567 11.00000 0.08896 0.09189 = 0.23023 -0.06689 0.02350 -0.05134 C133 1 0.241323 0.491688 0.969591 11.00000 0.12622 0.14089 = 0.20730 -0.03829 0.02438 -0.05475 AFIX 43 H133 2 0.209820 0.504011 0.984278 11.00000 -1.20000 AFIX 0 N1 5 0.296907 0.518937 1.007972 11.00000 0.06885 0.09390 = 0.15260 -0.05567 0.03156 -0.04580 C134 1 0.352179 0.510415 0.993820 11.00000 0.13807 0.17882 = 0.25965 0.13464 0.08110 0.01182 AFIX 33 H13A 2 0.388525 0.536450 1.027184 11.00000 -1.50000 H13B 2 0.344656 0.540516 0.954963 11.00000 -1.50000 H13C 2 0.360397 0.448570 0.989829 11.00000 -1.50000 AFIX 0 C135 1 0.311074 0.562084 1.063662 11.00000 0.12046 0.12588 = 0.11527 0.00240 0.01881 -0.03381 AFIX 33 H13D 2 0.355730 0.577212 1.081899 11.00000 -1.50000 H13E 2 0.301558 0.524048 1.091998 11.00000 -1.50000 H13F 2 0.285918 0.615390 1.056328 11.00000 -1.50000 AFIX 0 SAME O27 > C135 O28 3 0.331212 0.618494 0.521464 11.00000 0.07758 0.04424 = 0.02624 -0.01478 0.02407 -0.03447 C136 1 0.277737 0.592330 0.502576 11.00000 0.14926 0.11548 = 0.18036 0.02898 0.02263 -0.04225 AFIX 43 H136 2 0.247703 0.633684 0.477957 11.00000 -1.20000 AFIX 0 N2 5 0.252293 0.516793 0.509360 11.00000 0.16307 0.12277 = 0.19586 -0.00648 0.03304 -0.07037 C137 1 0.300061 0.453457 0.547646 11.00000 0.06116 0.04568 = 0.06057 0.00413 0.01964 -0.00935 AFIX 33 H13G 2 0.279280 0.399906 0.551992 11.00000 -1.50000 H13H 2 0.323939 0.478584 0.588536 11.00000 -1.50000 H13I 2 0.328598 0.439934 0.527767 11.00000 -1.50000 AFIX 0 C138 1 0.191425 0.483786 0.493400 11.00000 0.17297 0.27278 = 0.26561 -0.15809 0.12445 -0.14704 AFIX 33 H13J 2 0.194012 0.424243 0.509237 11.00000 -1.50000 H13K 2 0.168897 0.483363 0.448369 11.00000 -1.50000 H13L 2 0.168959 0.520758 0.511474 11.00000 -1.50000 AFIX 0 SAME O27 > C135 O29 3 0.458595 0.566064 0.611361 11.00000 0.07051 0.02874 = 0.04408 -0.00650 0.03618 0.00292 C139 1 0.451909 0.510948 0.573763 11.00000 0.05324 0.05718 = 0.04726 -0.01047 0.02292 -0.01784 AFIX 43 H139 2 0.412153 0.509610 0.539851 11.00000 -1.20000 AFIX 0 N3 5 0.492596 0.451511 0.573136 11.00000 0.03722 0.02526 = 0.03454 -0.00416 0.01705 0.00608 C140 1 0.558042 0.448344 0.616578 11.00000 0.04913 0.04355 = 0.04567 -0.00777 0.00445 -0.00242 AFIX 33 H14A 2 0.578683 0.398482 0.606794 11.00000 -1.50000 H14B 2 0.560377 0.442113 0.658634 11.00000 -1.50000 H14C 2 0.579125 0.502304 0.613550 11.00000 -1.50000 AFIX 0 C141 1 0.474967 0.384963 0.527573 11.00000 0.06687 0.04618 = 0.06851 -0.01400 -0.00454 -0.00340 AFIX 33 H14D 2 0.511095 0.347199 0.534455 11.00000 -1.50000 H14E 2 0.460768 0.411488 0.486517 11.00000 -1.50000 H14F 2 0.440875 0.350280 0.530306 11.00000 -1.50000 AFIX 0 PART 1 SAME O27 > C135 O30A 3 0.811748 0.881204 0.945371 31.00000 0.03568 0.02852 = 0.01545 0.00559 0.00446 -0.00872 C142 1 0.779703 0.875823 0.891316 31.00000 0.04378 0.08333 = 0.02605 0.00768 0.01793 0.03441 AFIX 43 H142 2 0.767071 0.816478 0.884846 31.00000 -1.20000 AFIX 0 N4A 5 0.753838 0.911712 0.837255 31.00000 0.09551 0.06423 = 0.03468 0.02570 0.03582 0.03659 C143 1 0.791757 0.994708 0.841957 31.00000 0.07696 0.03792 = 0.08618 0.00867 0.05183 -0.01306 AFIX 33 H14G 2 0.774603 1.025635 0.802384 31.00000 -1.50000 H14H 2 0.835640 0.979371 0.852141 31.00000 -1.50000 H14I 2 0.789345 1.032344 0.874362 31.00000 -1.50000 AFIX 0 C144 1 0.720291 0.885494 0.777647 31.00000 0.06019 0.05179 = 0.02406 0.02309 0.01137 0.00056 AFIX 33 H14J 2 0.709235 0.936480 0.750390 31.00000 -1.50000 H14K 2 0.681920 0.855934 0.774725 31.00000 -1.50000 H14L 2 0.745702 0.845300 0.765150 31.00000 -1.50000 AFIX 0 PART 2 SAME O27 > C135 O30B 3 0.768295 0.843382 0.927776 -31.00000 0.03419 0.03616 = 0.02649 0.00336 0.00351 -0.00245 C145 1 0.779703 0.875823 0.891316 -31.00000 0.04378 0.08333 = 0.02605 0.00768 0.01793 0.03441 AFIX 43 H145 2 0.823982 0.877799 0.904639 -31.00000 -1.20000 AFIX 0 N4B 5 0.753838 0.911712 0.837255 -31.00000 0.09551 0.06423 = 0.03468 0.02570 0.03582 0.03659 C146 1 0.685589 0.880801 0.803942 -31.00000 0.10560 0.02847 = 0.04786 -0.00135 -0.03849 -0.01341 AFIX 33 H14M 2 0.666617 0.908428 0.763223 -31.00000 -1.50000 H14N 2 0.661846 0.896945 0.828347 -31.00000 -1.50000 H14O 2 0.684799 0.817326 0.799018 -31.00000 -1.50000 AFIX 0 C147 1 0.768552 0.937368 0.788040 -31.00000 0.10739 0.21291 = 0.06917 0.05282 0.05598 0.01563 AFIX 33 H14P 2 0.731161 0.961875 0.755073 -31.00000 -1.50000 H14Q 2 0.783056 0.886694 0.772263 -31.00000 -1.50000 H14R 2 0.801753 0.981519 0.802285 -31.00000 -1.50000 AFIX 0 PART 0 O13 3 0.450110 0.740638 0.559379 11.00000 0.03002 0.03946 = 0.02611 -0.00981 0.01929 -0.00863 O14 3 0.383140 0.763955 0.461921 11.00000 0.03744 0.02568 = 0.03075 0.00125 0.02294 0.00286 O15 3 0.417563 0.973851 0.613830 11.00000 0.03629 0.02629 = 0.01905 0.00036 0.00983 -0.00975 O16 3 0.374284 0.945276 0.512553 11.00000 0.02705 0.02657 = 0.01803 -0.00240 0.00553 -0.00008 C67 1 0.470189 0.667450 0.480943 11.00000 0.02072 0.02466 = 0.02569 -0.00679 0.01004 -0.00456 C68 1 0.533995 0.660576 0.519334 11.00000 0.02812 0.02052 = 0.02833 -0.01049 0.01140 -0.00791 AFIX 43 H68 2 0.551374 0.696559 0.554902 11.00000 -1.20000 AFIX 0 C69 1 0.572300 0.601917 0.506208 11.00000 0.02364 0.03190 = 0.02974 -0.00799 0.00818 -0.00161 AFIX 43 H69 2 0.615096 0.595814 0.533685 11.00000 -1.20000 AFIX 0 C70 1 0.452724 1.051329 0.548254 11.00000 0.03075 0.02210 = 0.01927 0.00428 0.00249 0.00045 C71 1 0.516858 1.058295 0.587039 11.00000 0.02589 0.01890 = 0.02267 0.00398 0.00947 0.00339 C72 1 0.444525 0.616045 0.427261 11.00000 0.02649 0.02850 = 0.02049 -0.00633 0.00606 -0.00498 C73 1 0.376268 0.612779 0.381147 11.00000 0.02974 0.03297 = 0.03074 -0.01181 0.00835 0.00353 AFIX 13 H73 2 0.348766 0.653973 0.391603 11.00000 -1.20000 AFIX 0 C74 1 0.553220 1.004183 0.645640 11.00000 0.02631 0.02755 = 0.01991 0.01403 0.00508 0.00034 AFIX 13 H74 2 0.525862 0.962782 0.656135 11.00000 -1.20000 AFIX 0 C75 1 0.357234 0.517114 0.381211 11.00000 0.02119 0.02429 = 0.02753 -0.00846 0.00360 -0.00206 C76 1 0.603234 0.959648 0.632708 11.00000 0.02693 0.02782 = 0.01518 0.00756 0.00090 0.00586 C77 1 0.614535 0.869419 0.633928 11.00000 0.03190 0.03444 = 0.02763 0.01163 0.00896 0.00616 AFIX 43 H77 2 0.588296 0.830131 0.643574 11.00000 -1.20000 AFIX 0 C78 1 0.662372 0.838174 0.621501 11.00000 0.05208 0.03536 = 0.03367 0.02067 0.01595 0.01903 AFIX 43 H78 2 0.669333 0.777081 0.622333 11.00000 -1.20000 AFIX 0 C79 1 0.702071 0.895249 0.607314 11.00000 0.04308 0.04420 = 0.04998 0.00605 0.01757 0.01594 AFIX 43 H79 2 0.735018 0.872578 0.597760 11.00000 -1.20000 AFIX 0 C80 1 0.307204 0.485755 0.392665 11.00000 0.03315 0.04574 = 0.03571 -0.01674 0.01097 -0.00577 AFIX 43 H80 2 0.279598 0.524859 0.400386 11.00000 -1.20000 AFIX 0 C81 1 0.375713 0.629201 0.317936 11.00000 0.03626 0.02730 = 0.03238 0.00210 0.00728 -0.00007 C82 1 0.584833 1.069728 0.695388 11.00000 0.02998 0.03574 = 0.02606 0.00939 0.00625 0.00477 C83 1 0.578275 1.078178 0.751622 11.00000 0.04995 0.06646 = 0.02991 -0.00922 0.01445 0.00500 AFIX 43 H83 2 0.551809 1.040342 0.762085 11.00000 -1.20000 AFIX 0 C84 1 0.613432 1.146711 0.792712 11.00000 0.07339 0.06779 = 0.04036 -0.01140 0.02462 0.01249 AFIX 43 H84 2 0.610702 1.152983 0.831456 11.00000 -1.20000 AFIX 0 C85 1 0.649695 1.201632 0.778050 11.00000 0.08567 0.05163 = 0.05051 -0.02464 0.02146 -0.02046 AFIX 43 H85 2 0.671435 1.246331 0.806389 11.00000 -1.20000 AFIX 0 C86 1 0.343390 0.695409 0.277397 11.00000 0.03619 0.04246 = 0.04715 0.01087 0.00455 0.01125 AFIX 43 H86 2 0.317487 0.734990 0.287287 11.00000 -1.20000 AFIX 0 C87 1 0.430096 0.729636 0.501172 11.00000 0.03327 0.02497 = 0.02549 0.00419 0.01734 0.00008 C88 1 0.412511 0.984399 0.560651 11.00000 0.01406 0.01975 = 0.02802 0.00200 0.00321 0.00257 O17 3 0.079742 0.136379 0.922612 11.00000 0.05102 0.04403 = 0.03448 -0.02011 0.03258 -0.02866 O18 3 0.869811 0.693756 0.982949 11.00000 0.02793 0.02109 = 0.03158 0.00364 0.01612 0.00886 C89 1 -0.058734 0.580461 0.994870 11.00000 0.04256 0.01445 = 0.03301 0.00797 0.02537 0.01648 C90 1 -0.037482 0.609382 0.951888 11.00000 0.02331 0.01872 = 0.02970 0.00546 0.01095 0.00540 AFIX 43 H90 2 -0.050535 0.664784 0.933162 11.00000 -1.20000 AFIX 0 C91 1 0.002711 0.559069 0.935364 11.00000 0.02378 0.02365 = 0.01842 -0.00579 0.00642 -0.00114 AFIX 43 H91 2 0.018895 0.582213 0.907569 11.00000 -1.20000 AFIX 0 C92 1 0.019563 0.476456 0.958400 11.00000 0.02079 0.03701 = 0.02199 -0.00304 0.01085 0.00355 C93 1 -0.005102 0.441832 0.998148 11.00000 0.02849 0.02565 = 0.03712 0.00139 0.00728 0.00745 C94 1 -0.043536 0.493779 1.016946 11.00000 0.03674 0.02195 = 0.05272 0.01468 0.03048 0.01041 C95 1 -0.067293 0.448286 1.060045 11.00000 0.07665 0.03722 = 0.08257 0.02876 0.06729 0.03447 AFIX 13 H95 2 -0.093795 0.486598 1.073949 11.00000 -1.20000 AFIX 0 C96 1 0.001612 0.349148 1.024550 11.00000 0.03004 0.01903 = 0.05398 0.00440 0.01895 0.00189 AFIX 13 H96 2 0.028343 0.310894 1.010900 11.00000 -1.20000 AFIX 0 C97 1 -0.103623 0.367330 1.021841 11.00000 0.04338 0.04581 = 0.09836 0.04019 0.03922 0.01747 C98 1 -0.067052 0.315177 1.002612 11.00000 0.02781 0.04192 = 0.07136 0.01162 0.00452 0.00749 C99 1 -0.092235 0.242416 0.969300 11.00000 0.03280 0.03518 = 0.12225 0.01394 -0.00640 0.00529 AFIX 43 H99 2 -0.066686 0.205716 0.956775 11.00000 -1.20000 AFIX 0 C100 1 -0.154362 0.220692 0.953248 11.00000 0.05029 0.04740 = 0.21858 0.04634 0.02701 -0.00685 AFIX 43 H100 2 -0.173156 0.171890 0.927785 11.00000 -1.20000 AFIX 0 C101 1 -0.189651 0.277120 0.977686 11.00000 0.04647 0.07731 = 0.19220 0.05530 0.03498 -0.00785 AFIX 43 H101 2 -0.231188 0.260821 0.971128 11.00000 -1.20000 AFIX 0 C102 1 -0.166469 0.349057 1.008182 11.00000 0.05585 0.05048 = 0.12331 0.05097 0.04451 0.01886 AFIX 43 H102 2 -0.191419 0.387199 1.020484 11.00000 -1.20000 AFIX 0 C103 1 -0.010037 0.413504 1.112655 11.00000 0.08194 0.03032 = 0.05335 0.01593 0.04675 0.00044 C104 1 0.027976 0.360255 1.094359 11.00000 0.05632 0.01381 = 0.05936 0.00840 0.02785 0.00099 C105 1 0.083785 0.324294 1.136377 11.00000 0.07100 0.02964 = 0.03558 0.00645 0.01490 0.00342 AFIX 43 H105 2 0.108785 0.288267 1.122703 11.00000 -1.20000 AFIX 0 C106 1 0.102452 0.342685 1.200056 11.00000 0.12115 0.03472 = 0.04598 0.01089 0.02511 0.01393 AFIX 43 H106 2 0.140643 0.320058 1.229819 11.00000 -1.20000 AFIX 0 C107 1 0.064763 0.393207 1.217718 11.00000 0.13967 0.04147 = 0.04229 0.01387 0.04639 0.01460 AFIX 43 H107 2 0.076640 0.403967 1.260471 11.00000 -1.20000 AFIX 0 C108 1 0.009711 0.429591 1.175762 11.00000 0.10898 0.03636 = 0.07057 0.00703 0.06014 0.01100 AFIX 43 H108 2 -0.014799 0.465731 1.189970 11.00000 -1.20000 AFIX 0 C109 1 0.092123 0.140618 0.978867 11.00000 0.02907 0.01974 = 0.03300 -0.00117 0.02223 -0.00747 PART 7 O19A 3 0.103079 0.375417 0.985821 41.00000 0.03133 0.04741 = 0.01985 -0.01326 0.00501 0.01001 C110 1 0.068167 0.429202 0.942244 41.00000 0.02170 0.03721 = 0.03721 -0.00522 0.00991 0.01161 O20A 3 0.082407 0.460223 0.900644 41.00000 0.04757 0.02588 = 0.03057 -0.00975 0.02555 0.01502 PART 8 SAME O19A > O20A O19B 3 0.080152 0.349128 0.952833 -41.00000 0.03618 0.04527 = 0.03827 -0.00035 0.02170 0.01887 C210 1 0.068167 0.429202 0.942244 -41.00000 0.02170 0.03721 = 0.03721 -0.00522 0.00991 0.01161 O20B 3 0.093256 0.473475 0.913057 -41.00000 0.03736 0.04133 = 0.04374 -0.01547 0.01539 -0.00559 PART 0 O21 3 0.469577 0.839003 0.715180 11.00000 0.02702 0.02551 = 0.03450 0.00280 -0.00411 0.00517 O22 3 0.470845 0.698020 0.692324 11.00000 0.01650 0.03828 = 0.02062 -0.00248 0.00136 0.00328 C111 1 0.542880 0.750412 0.789628 11.00000 0.01375 0.03167 = 0.01282 -0.00379 0.00039 -0.00292 C112 1 0.543792 0.807004 0.836447 11.00000 0.01559 0.04607 = 0.01707 -0.01034 0.00084 0.01028 AFIX 43 H112 2 0.512315 0.850500 0.827428 11.00000 -1.20000 AFIX 0 C113 1 0.589944 0.800301 0.895600 11.00000 0.01591 0.04700 = 0.02422 -0.00990 0.00387 0.00865 AFIX 43 H113 2 0.588457 0.837487 0.927056 11.00000 -1.20000 AFIX 0 C114 1 0.637968 0.740885 0.909830 11.00000 0.01264 0.03053 = 0.01489 -0.00912 0.00129 -0.00068 C115 1 0.638428 0.683310 0.863519 11.00000 0.01410 0.02745 = 0.01570 -0.00419 0.00723 -0.00346 C116 1 0.589564 0.687232 0.804280 11.00000 0.01163 0.02640 = 0.01508 -0.00276 0.00262 -0.00005 C117 1 0.596713 0.618841 0.759880 11.00000 0.01032 0.02407 = 0.01310 -0.00358 0.00178 0.00320 AFIX 13 H117 2 0.562287 0.621055 0.717542 11.00000 -1.20000 AFIX 0 C118 1 0.687673 0.611872 0.869962 11.00000 0.01555 0.02430 = 0.01910 -0.00088 0.00242 0.00329 AFIX 13 H118 2 0.722211 0.609152 0.912217 11.00000 -1.20000 AFIX 0 C119 1 0.601192 0.531271 0.792213 11.00000 0.01524 0.02079 = 0.01774 -0.00378 0.00467 -0.00351 C120 1 0.649363 0.529083 0.851890 11.00000 0.01630 0.02974 = 0.02453 -0.00421 0.00769 0.00234 C121 1 0.658869 0.452162 0.887844 11.00000 0.02376 0.03058 = 0.04132 0.01172 0.00576 0.01039 AFIX 43 H121 2 0.691254 0.449106 0.928210 11.00000 -1.20000 AFIX 0 C122 1 0.620263 0.382609 0.862934 11.00000 0.03636 0.03421 = 0.04158 0.00907 0.00390 0.00065 AFIX 43 H122 2 0.626978 0.330443 0.886359 11.00000 -1.20000 AFIX 0 C123 1 0.572625 0.385281 0.805904 11.00000 0.03684 0.02280 = 0.05242 -0.00068 0.01431 -0.00613 AFIX 43 H123 2 0.545993 0.336045 0.791170 11.00000 -1.20000 AFIX 0 C124 1 0.562295 0.457952 0.769169 11.00000 0.01976 0.02775 = 0.03544 -0.00122 0.00557 0.00068 AFIX 43 H124 2 0.529517 0.458738 0.728961 11.00000 -1.20000 AFIX 0 C125 1 0.661809 0.630922 0.760395 11.00000 0.01800 0.01639 = 0.01656 -0.00594 0.01159 -0.00111 C126 1 0.711062 0.628697 0.819678 11.00000 0.01233 0.01976 = 0.02139 -0.00530 0.00352 0.00221 C127 1 0.773015 0.638023 0.827266 11.00000 0.01642 0.02698 = 0.03497 -0.00431 0.01020 -0.00336 AFIX 43 H127 2 0.805763 0.638292 0.867496 11.00000 -1.20000 AFIX 0 C128 1 0.787008 0.647029 0.775360 11.00000 0.02671 0.02754 = 0.04464 -0.00165 0.02735 0.00098 AFIX 43 H128 2 0.829358 0.650584 0.779951 11.00000 -1.20000 AFIX 0 C129 1 0.737290 0.650788 0.715856 11.00000 0.03231 0.02754 = 0.03074 -0.00268 0.01750 -0.00614 AFIX 43 H129 2 0.746174 0.658246 0.680383 11.00000 -1.20000 AFIX 0 C130 1 0.675231 0.643505 0.709510 11.00000 0.03095 0.02787 = 0.02091 0.00037 0.01308 0.00265 AFIX 43 H130 2 0.641991 0.647276 0.669683 11.00000 -1.20000 AFIX 0 C131 1 0.489611 0.762274 0.726181 11.00000 0.01534 0.02297 = 0.01711 -0.00088 0.00793 -0.00265 SAME O19A > O20A O23 3 0.678908 0.774983 1.016746 11.00000 0.01490 0.04563 = 0.02305 -0.01106 0.00424 0.00809 C132 1 0.691966 0.745468 0.973024 11.00000 0.01182 0.05032 = 0.02165 -0.00207 0.00235 0.01167 O24 3 0.744165 0.715248 0.980791 11.00000 0.01353 0.10645 = 0.03235 -0.04113 -0.00440 0.01277 O9 3 0.351182 0.612242 0.652793 11.00000 0.02923 0.04158 = 0.03531 0.01473 0.01689 -0.00515 O10 3 0.250742 0.649247 0.611727 11.00000 0.02209 0.05734 = 0.04494 0.02841 0.00609 -0.00160 C45 1 0.279726 0.533852 0.682407 11.00000 0.02883 0.04487 = 0.02865 0.01711 0.01100 0.00058 C46 1 0.218576 0.531673 0.678801 11.00000 0.02174 0.05698 = 0.03736 0.02813 -0.00124 0.00332 AFIX 43 H46 2 0.187778 0.567948 0.649571 11.00000 -1.20000 AFIX 0 C47 1 0.201824 0.480210 0.715123 11.00000 0.01761 0.07930 = 0.05143 0.02709 0.01393 0.00187 AFIX 43 H47 2 0.159839 0.481872 0.711810 11.00000 -1.20000 AFIX 0 C48 1 0.246124 0.422364 0.759130 11.00000 0.02052 0.07937 = 0.04164 0.03478 0.00180 -0.00996 C49 1 0.306444 0.419635 0.760084 11.00000 0.02673 0.05396 = 0.04052 0.03641 0.00676 0.00145 C50 1 0.323706 0.476520 0.721651 11.00000 0.01319 0.04388 = 0.04706 0.02213 0.00932 -0.00158 C51 1 0.393679 0.465672 0.733942 11.00000 0.02321 0.03782 = 0.04281 0.01396 0.00994 -0.00371 AFIX 13 H51 2 0.407200 0.506172 0.708557 11.00000 -1.20000 AFIX 0 C52 1 0.360397 0.358637 0.799660 11.00000 0.02999 0.05563 = 0.05003 0.02787 0.00382 -0.00666 AFIX 13 H52 2 0.347597 0.317586 0.825275 11.00000 -1.20000 AFIX 0 C53 1 0.428965 0.480110 0.801999 11.00000 0.02804 0.04001 = 0.05662 0.01028 0.02424 0.00096 C54 1 0.411202 0.423118 0.839250 11.00000 0.02040 0.06605 = 0.05362 0.02281 0.01144 0.00393 C55 1 0.438956 0.429884 0.904813 11.00000 0.02661 0.11140 = 0.04246 0.01669 0.01839 0.00445 AFIX 43 H55 2 0.428257 0.391405 0.930473 11.00000 -1.20000 AFIX 0 C56 1 0.481714 0.494841 0.928387 11.00000 0.03705 0.11867 = 0.06128 -0.01910 0.02264 0.00337 AFIX 43 H56 2 0.501039 0.500944 0.972002 11.00000 -1.20000 AFIX 0 C57 1 0.498505 0.550922 0.894314 11.00000 0.04270 0.09369 = 0.07725 -0.03279 0.03245 -0.01810 AFIX 43 H57 2 0.528832 0.594461 0.914648 11.00000 -1.20000 AFIX 0 C58 1 0.472728 0.547309 0.829690 11.00000 0.03695 0.05767 = 0.06551 -0.01721 0.03221 -0.01136 AFIX 43 H58 2 0.484111 0.587971 0.805754 11.00000 -1.20000 AFIX 0 C59 1 0.400931 0.370156 0.720621 11.00000 0.02669 0.04109 = 0.05126 0.00800 0.00326 -0.00370 C60 1 0.382860 0.312830 0.758067 11.00000 0.04087 0.04300 = 0.06173 0.02191 0.00346 -0.00812 C61 1 0.389304 0.221320 0.750976 11.00000 0.06879 0.03435 = 0.12196 0.00953 0.02096 -0.00535 AFIX 43 H61 2 0.378058 0.181135 0.775292 11.00000 -1.20000 AFIX 0 C62 1 0.411638 0.191364 0.709244 11.00000 0.07913 0.03826 = 0.15536 -0.00489 0.03509 -0.01155 AFIX 43 H62 2 0.414821 0.130309 0.704450 11.00000 -1.20000 AFIX 0 C63 1 0.429675 0.247878 0.673897 11.00000 0.07604 0.06084 = 0.09588 -0.01900 0.01229 -0.00782 AFIX 43 H63 2 0.446377 0.225850 0.646201 11.00000 -1.20000 AFIX 0 C64 1 0.423017 0.338857 0.679377 11.00000 0.04424 0.05125 = 0.06822 0.00052 0.00944 -0.00394 AFIX 43 H64 2 0.433952 0.378079 0.654289 11.00000 -1.20000 AFIX 0 C65 1 0.296314 0.602830 0.645606 11.00000 0.02841 0.02744 = 0.01958 0.01135 0.00385 -0.00134 PART 3 O11A 3 0.270097 0.347490 0.851470 51.00000 0.02158 0.08261 = 0.04176 0.02887 -0.00905 -0.01436 C66A 1 0.225805 0.378932 0.804783 51.00000 0.02306 0.09552 = 0.05653 0.04624 0.00372 -0.02008 O12A 3 0.168623 0.364487 0.793604 51.00000 0.00851 0.04651 = 0.03738 0.01600 0.00324 -0.00783 PART 4 SAME O11A > O12A O11B 3 0.260724 0.323620 0.840058 -51.00000 0.03643 0.02435 = 0.02302 0.00661 0.01252 -0.01800 C66B 1 0.225805 0.378932 0.804783 -51.00000 0.02306 0.09552 = 0.05653 0.04624 0.00372 -0.02008 O12B 3 0.176499 0.417043 0.807071 -51.00000 0.03827 0.06632 = 0.06080 0.03409 0.02364 -0.00488 PART 0 O5 3 0.049237 0.364249 0.794411 11.00000 0.02591 0.05571 = 0.03148 0.00234 -0.00558 0.00299 O6 3 0.037263 0.222667 0.792226 11.00000 0.02017 0.05030 = 0.03531 -0.01360 -0.00358 0.00371 O7 3 0.197445 0.791276 0.505618 11.00000 0.03530 0.06706 = 0.05133 0.00880 -0.00275 0.00459 O8 3 0.254487 0.841073 0.448521 11.00000 0.02172 0.05314 = 0.02908 0.00909 0.00116 0.00085 C23 1 0.038594 0.807386 0.284890 11.00000 0.03129 0.06005 = 0.03887 0.03133 -0.01654 -0.02181 C24 1 0.045351 0.753886 0.335827 11.00000 0.03949 0.07708 = 0.04294 0.02673 -0.00155 -0.02062 AFIX 43 H24 2 0.014032 0.712047 0.332292 11.00000 -1.20000 AFIX 0 C25 1 0.098167 0.762610 0.391409 11.00000 0.03274 0.06074 = 0.03793 0.00702 0.00956 -0.01961 AFIX 43 H25 2 0.102078 0.726936 0.425562 11.00000 -1.20000 AFIX 0 C26 1 0.145062 0.822598 0.397555 11.00000 0.03388 0.06251 = 0.03472 0.00699 0.00527 -0.00713 C27 1 0.136987 0.875903 0.346465 11.00000 0.03428 0.05327 = 0.04893 0.02838 -0.01419 -0.01829 C28 1 0.084679 0.868823 0.290102 11.00000 0.02194 0.06214 = 0.04460 0.03266 -0.01463 -0.01641 C29 1 0.081965 0.937981 0.241901 11.00000 0.02169 0.05506 = 0.02972 0.02180 -0.00531 -0.01187 AFIX 13 H29 2 0.043124 0.933882 0.202926 11.00000 -1.20000 AFIX 0 C30 1 0.183136 0.947624 0.344912 11.00000 0.04266 0.07294 = 0.05669 0.02587 -0.01717 -0.03099 AFIX 13 H30 2 0.222000 0.952331 0.383818 11.00000 -1.20000 AFIX 0 C31 1 0.142428 0.924785 0.231612 11.00000 0.02209 0.03841 = 0.07519 0.01908 0.01470 -0.00497 C32 1 0.195386 0.930083 0.287613 11.00000 0.01944 0.03227 = 0.08549 0.02086 -0.00640 -0.00618 C33 1 0.254598 0.922694 0.288140 11.00000 0.03404 0.04359 = 0.08256 0.01899 0.02075 0.00062 AFIX 43 H33 2 0.291023 0.926437 0.325608 11.00000 -1.20000 AFIX 0 C34 1 0.258799 0.910705 0.236801 11.00000 0.03004 0.02846 = 0.09529 0.00610 0.01468 -0.00574 AFIX 43 H34 2 0.299834 0.905858 0.237813 11.00000 -1.20000 AFIX 0 C35 1 0.206187 0.903654 0.176125 11.00000 0.07474 0.02947 = 0.12353 0.00677 0.06553 -0.00728 AFIX 43 H35 2 0.213860 0.894331 0.140129 11.00000 -1.20000 AFIX 0 C36 1 0.143303 0.910922 0.171603 11.00000 0.03865 0.03132 = 0.11316 0.01346 0.04498 0.00428 AFIX 43 H36 2 0.106912 0.907137 0.134106 11.00000 -1.20000 AFIX 0 C37 1 0.089100 1.025462 0.273729 11.00000 0.04822 0.05099 = 0.02834 0.01487 0.01131 -0.01749 C38 1 0.143856 1.029094 0.328463 11.00000 0.04275 0.06416 = 0.05483 0.02342 0.01076 -0.02381 C39 1 0.154901 1.113052 0.361468 11.00000 0.07748 0.09129 = 0.03349 0.00072 0.02027 -0.04383 AFIX 43 H39 2 0.190398 1.118892 0.399541 11.00000 -1.20000 AFIX 0 C40 1 0.118049 1.178577 0.340383 11.00000 0.13559 0.05556 = 0.08797 0.00843 0.06652 -0.00737 AFIX 43 H40 2 0.127806 1.232681 0.361692 11.00000 -1.20000 AFIX 0 C41 1 0.061984 1.170300 0.284543 11.00000 0.09073 0.06601 = 0.08985 0.00376 0.04135 -0.00591 AFIX 43 H41 2 0.033950 1.218142 0.269951 11.00000 -1.20000 AFIX 0 C42 1 0.049441 1.094778 0.253159 11.00000 0.05879 0.05581 = 0.05714 0.00495 0.02867 -0.00726 AFIX 43 H42 2 0.012544 1.089617 0.216239 11.00000 -1.20000 AFIX 0 C43 1 0.021030 0.296714 0.772517 11.00000 0.01342 0.05413 = 0.02142 -0.01202 -0.00178 0.01102 C44 1 0.204644 0.820632 0.456114 11.00000 0.02786 0.06683 = 0.03109 0.02133 -0.00247 -0.01345 O1 3 0.147663 1.099033 0.835522 11.00000 0.04061 0.03681 = 0.04241 -0.00654 0.02737 0.00549 O2 3 0.246909 1.145148 0.879057 11.00000 0.03533 0.04878 = 0.03919 -0.01383 0.01085 0.01581 O3 3 0.249639 0.846494 0.643922 11.00000 0.03664 0.10493 = 0.05567 -0.02526 0.02894 -0.00473 O4 3 0.339628 0.916889 0.687888 11.00000 0.04234 0.04630 = 0.04651 -0.01412 0.02866 0.00459 PART 5 SAME C111 > C132 C1A 1 0.224975 1.033817 0.807661 21.00000 0.03369 0.06575 = 0.04344 -0.01143 0.02110 0.00940 C2A 1 0.182927 0.981510 0.761278 21.00000 0.03241 0.13830 = 0.06589 -0.04818 0.01375 0.01484 AFIX 43 H2A 2 0.140397 0.978315 0.756142 21.00000 -1.20000 AFIX 0 C3A 1 0.202817 0.933620 0.722175 21.00000 0.04357 0.13988 = 0.05700 -0.05201 0.01252 0.00481 AFIX 43 H3A 2 0.173949 0.897029 0.691405 21.00000 -1.20000 AFIX 0 C4A 1 0.264310 0.939192 0.728017 21.00000 0.05226 0.07946 = 0.04435 -0.01090 0.03989 0.01684 C5A 1 0.308779 0.973673 0.783813 21.00000 0.05452 0.13458 = 0.09456 -0.06861 0.03458 0.00006 C6A 1 0.288516 1.014805 0.824636 21.00000 0.05172 0.13989 = 0.09505 -0.06676 0.03048 0.00976 C7A 1 0.338990 1.012889 0.894604 21.00000 0.04435 0.04455 = 0.01822 -0.01528 0.01620 -0.00051 AFIX 13 H7A 2 0.323663 1.043892 0.922990 21.00000 -1.20000 AFIX 0 C8A 1 0.378077 0.932955 0.822197 21.00000 0.03322 0.03818 = 0.03417 0.01437 0.02123 0.02918 AFIX 13 H8A 2 0.393841 0.901524 0.794309 21.00000 -1.20000 AFIX 0 C9A 1 0.394655 1.059972 0.889309 21.00000 0.03203 0.04041 = 0.02011 -0.00976 0.00749 0.01799 C10A 1 0.415970 1.015274 0.848559 21.00000 0.01191 0.03306 = 0.02138 0.00337 0.00868 0.00879 C11A 1 0.478092 1.038915 0.848113 21.00000 0.08542 0.05519 = 0.03723 -0.00907 0.04735 -0.02467 AFIX 43 H11A 2 0.502514 1.001616 0.834552 21.00000 -1.20000 AFIX 0 C12A 1 0.494855 1.122197 0.870086 21.00000 0.04122 0.09725 = 0.06805 0.00447 0.01619 0.02601 AFIX 43 H12A 2 0.524522 1.151622 0.858815 21.00000 -1.20000 AFIX 0 C13A 1 0.471821 1.166125 0.907228 21.00000 0.03419 0.08786 = 0.01937 -0.02087 -0.00436 0.02903 AFIX 43 H13M 2 0.491626 1.219273 0.925404 21.00000 -1.20000 AFIX 0 C14A 1 0.422085 1.138292 0.919806 21.00000 0.02312 0.03947 = 0.01898 0.01368 -0.01245 0.00863 AFIX 43 H14V 2 0.407572 1.168760 0.946416 21.00000 -1.20000 AFIX 0 C15A 1 0.362799 0.921797 0.917537 21.00000 0.02663 0.04839 = 0.02691 0.00120 0.02108 0.01176 C16A 1 0.385150 0.877902 0.877608 21.00000 0.02647 0.04249 = 0.02261 0.00405 0.01917 0.01220 C17A 1 0.414858 0.797170 0.894744 21.00000 0.01711 0.04324 = 0.02401 0.00825 0.00710 0.01580 AFIX 43 H17A 2 0.432627 0.768883 0.869917 21.00000 -1.20000 AFIX 0 C18A 1 0.417717 0.758982 0.949738 21.00000 0.04043 0.05749 = 0.02953 0.01410 0.01342 0.03473 AFIX 43 H18A 2 0.434731 0.702106 0.960648 21.00000 -1.20000 AFIX 0 C19A 1 0.395891 0.803490 0.988570 21.00000 0.08311 0.05872 = 0.04230 0.01657 0.03450 0.03989 AFIX 43 H19A 2 0.404002 0.780850 1.028412 21.00000 -1.20000 AFIX 0 C20A 1 0.362025 0.881506 0.969164 21.00000 0.11717 0.03246 = 0.03127 0.00900 0.04557 0.04039 AFIX 43 H20A 2 0.339354 0.905647 0.990933 21.00000 -1.20000 AFIX 0 C21A 1 0.204713 1.095917 0.845121 21.00000 0.03492 0.03373 = 0.02565 0.00142 0.01296 0.01202 C22A 1 0.286541 0.897240 0.683435 21.00000 0.03487 0.04560 = 0.03915 -0.01138 0.02103 0.00315 PART 6 SAME C111 > C132 C1B 1 0.224975 1.033817 0.807661 -21.00000 0.03369 0.06575 = 0.04344 -0.01143 0.02110 0.00940 C2B 1 0.288516 1.014805 0.824636 -21.00000 0.05172 0.13989 = 0.09505 -0.06676 0.03048 0.00976 AFIX 43 H2B 2 0.318171 1.030271 0.864647 -21.00000 -1.20000 AFIX 0 C3B 1 0.308779 0.973673 0.783813 -21.00000 0.05452 0.13458 = 0.09456 -0.06861 0.03458 0.00006 AFIX 43 H3B 2 0.352345 0.968740 0.793359 -21.00000 -1.20000 AFIX 0 C4B 1 0.264310 0.939192 0.728017 -21.00000 0.05226 0.07946 = 0.04435 -0.01090 0.03989 0.01684 C5B 1 0.202817 0.933620 0.722175 -21.00000 0.04357 0.13988 = 0.05700 -0.05201 0.01252 0.00481 C6B 1 0.182927 0.981510 0.761278 -21.00000 0.03241 0.13830 = 0.06589 -0.04818 0.01375 0.01484 C7B 1 0.123063 0.939865 0.767728 -21.00000 0.04812 0.11774 = 0.04253 -0.02991 0.02261 0.00751 AFIX 13 H7B 2 0.110326 0.973777 0.796848 -21.00000 -1.20000 AFIX 0 C8B 1 0.155349 0.851940 0.693400 -21.00000 0.04192 0.11634 = 0.05448 -0.00774 0.02811 -0.00953 AFIX 13 H8B 2 0.167122 0.817403 0.663879 -21.00000 -1.20000 AFIX 0 C9B 1 0.073924 0.945202 0.701509 -21.00000 0.06676 0.16754 = 0.04531 -0.01793 0.03517 -0.00191 C10B 1 0.093475 0.897971 0.660970 -21.00000 0.05848 0.14348 = 0.05725 -0.03230 0.03148 0.00391 C11B 1 0.055117 0.903492 0.594793 -21.00000 0.09914 0.15123 = 0.06297 -0.04903 0.01965 0.02248 AFIX 43 H11B 2 0.058645 0.864269 0.565319 -21.00000 -1.20000 AFIX 0 C12B 1 0.013693 0.971075 0.579925 -21.00000 0.13811 0.15288 = 0.13452 -0.00690 0.04748 0.01646 AFIX 43 H12B 2 -0.004143 0.987169 0.537580 -21.00000 -1.20000 AFIX 0 C13B 1 -0.005824 1.019237 0.618031 -21.00000 0.07259 0.15976 = 0.09851 -0.04726 -0.02418 0.06671 AFIX 43 H13N 2 -0.039167 1.060023 0.601586 -21.00000 -1.20000 AFIX 0 C14B 1 0.024111 1.006493 0.679709 -21.00000 0.07243 0.13385 = 0.05466 0.00721 0.00677 0.04737 AFIX 43 H14W 2 0.012037 1.037869 0.707734 -21.00000 -1.20000 AFIX 0 C15B 1 0.127161 0.842803 0.781498 -21.00000 0.07392 0.10663 = 0.05080 -0.01031 0.03239 -0.01360 C16B 1 0.145693 0.793610 0.740789 -21.00000 0.06108 0.09852 = 0.07293 -0.01288 0.03650 -0.01752 C17B 1 0.146069 0.703903 0.745684 -21.00000 0.11031 0.06627 = 0.08154 -0.02342 0.06113 -0.03503 AFIX 43 H17B 2 0.154769 0.669443 0.716751 -21.00000 -1.20000 AFIX 0 C18B 1 0.133621 0.661824 0.793448 -21.00000 0.15043 0.03527 = 0.08824 -0.01204 0.03981 -0.03629 AFIX 43 H18B 2 0.137220 0.600313 0.798198 -21.00000 -1.20000 AFIX 0 C19B 1 0.116451 0.711198 0.832269 -21.00000 0.10809 0.14572 = 0.05470 0.02971 0.02687 -0.05809 AFIX 43 H19B 2 0.104852 0.684064 0.862166 -21.00000 -1.20000 AFIX 0 C20B 1 0.116218 0.800790 0.827398 -21.00000 0.06275 0.13790 = 0.06290 -0.02597 0.04182 0.00863 AFIX 43 H20B 2 0.108176 0.834770 0.856941 -21.00000 -1.20000 AFIX 0 C21B 1 0.204713 1.095917 0.845121 -21.00000 0.03492 0.03373 = 0.02565 0.00142 0.01296 0.01202 C22B 1 0.286541 0.897240 0.683435 -21.00000 0.03487 0.04560 = 0.03915 -0.01138 0.02103 0.00315 MOLE 1 SAME O27 > C135 O31 3 0.843700 0.077803 0.652678 61.00000 0.11763 0.13413 = 0.18422 -0.07175 0.06744 -0.08060 C148 1 0.875676 0.094772 0.704539 61.00000 0.07702 0.04967 = 0.07168 -0.01984 0.03825 -0.00836 AFIX 43 H148 2 0.915901 0.068138 0.720180 61.00000 -1.20000 AFIX 0 N5 5 0.864403 0.145451 0.744829 61.00000 0.05114 0.06809 = 0.08416 -0.03102 0.01823 -0.01080 C149 1 0.800467 0.178339 0.718708 61.00000 0.09809 0.03550 = 0.23211 0.01101 -0.00998 -0.02555 AFIX 33 H14S 2 0.794093 0.217351 0.748432 61.00000 -1.50000 H14T 2 0.771059 0.129386 0.709444 61.00000 -1.50000 H14U 2 0.793144 0.210453 0.680637 61.00000 -1.50000 AFIX 0 C150 1 0.905546 0.163795 0.805832 61.00000 0.11109 0.06407 = 0.13012 -0.03594 0.09120 -0.05712 AFIX 33 H15A 2 0.885552 0.204735 0.824049 61.00000 -1.50000 H15B 2 0.944101 0.189768 0.806188 61.00000 -1.50000 H15C 2 0.915742 0.109701 0.829896 61.00000 -1.50000 AFIX 0 HKLF 4 REM mm157 in P2(1) REM R1 = 0.0750 for 26110 Fo > 4sig(Fo) and 0.0946 for all 31729 data REM 1915 parameters refined using 3502 restraints END WGHT 0.1419 18.5429 REM Highest difference peak 2.189, deepest hole -0.957, 1-sigma level 0.176 Q1 1 0.1247 0.1719 0.9039 11.00000 0.05 2.19 Q2 1 0.3524 0.9055 0.6107 11.00000 0.05 2.19 Q3 1 0.5124 1.0228 0.8651 11.00000 0.05 2.15 Q4 1 0.3087 0.7882 0.4861 11.00000 0.05 2.10 Q5 1 0.2442 1.0270 0.5414 11.00000 0.05 2.08 Q6 1 0.3719 0.6987 0.6137 11.00000 0.05 2.00 Q7 1 0.2307 0.7789 0.5719 11.00000 0.05 1.84 Q8 1 0.8171 0.8316 0.9943 11.00000 0.05 1.59 Q9 1 0.2298 0.6590 0.4108 11.00000 0.05 1.51 Q10 1 0.1228 0.3595 0.8661 11.00000 0.05 1.41 Q11 1 0.1263 0.5245 0.8148 11.00000 0.05 1.40 Q12 1 0.3200 0.8757 0.9551 11.00000 0.05 1.20 Q13 1 0.2600 0.2760 0.9344 11.00000 0.05 1.19 Q14 1 0.1622 0.2663 0.6493 11.00000 0.05 1.17 Q15 1 0.8257 0.1632 0.6965 11.00000 0.05 1.14 Q16 1 0.2665 0.6821 0.9393 11.00000 0.05 1.08 Q17 1 0.1210 0.5853 0.8366 11.00000 0.05 1.04 Q18 1 0.0111 0.5302 0.6234 11.00000 0.05 1.03 Q19 1 0.2740 0.6825 0.8352 11.00000 0.05 1.02 Q20 1 0.7842 0.1891 0.6408 11.00000 0.05 1.02 ; _shelx_res_checksum 32897 data_mm164-platon-mask _database_code_depnum_ccdc_archive 'CCDC 918435' #TrackingRef 'TMOF-2c.cif' _audit_creation_method SHELXL-2012 _chemical_name_systematic ; ? ; _chemical_name_common TMOF-2c _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C76.50 H60.19 N3.50 O16.50 Zn4' _chemical_formula_weight 1553.95 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system tetragonal _space_group_IT_number 96 _space_group_name_H-M_alt 'P 43 21 2' _space_group_name_Hall 'P 4nw 2abw' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+3/4' 'y+1/2, -x+1/2, z+1/4' '-x+1/2, y+1/2, -z+3/4' 'x+1/2, -y+1/2, -z+1/4' 'y, x, -z' '-y, -x, -z+1/2' _cell_length_a 25.5020(18) _cell_length_b 25.5020(18) _cell_length_c 50.469(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 32823(5) _cell_formula_units_Z 16 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 9199 _cell_measurement_theta_min 3.47 _cell_measurement_theta_max 67.17 _exptl_crystal_description rectangular _exptl_crystal_colour colourless _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_density_diffrn 1.258 _exptl_crystal_F_000 12731 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.215 _exptl_crystal_size_mid 0.215 _exptl_crystal_size_min 0.105 _exptl_absorpt_coefficient_mu 1.838 _shelx_estimated_absorpt_T_min ? _shelx_estimated_absorpt_T_max ? _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.725 _exptl_absorpt_correction_T_max 0.813 _exptl_absorpt_process_details 'SADABS (Sheldrick, 2008)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54178 _diffrn_radiation_type CuK\a _diffrn_source 'fine-focus sealed tube' _diffrn_measurement_device_type 'Bruker APEX DUO' _diffrn_measurement_method 'area detector' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 178548 _diffrn_reflns_av_unetI/netI 0.0347 _diffrn_reflns_av_R_equivalents 0.0536 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min -29 _diffrn_reflns_limit_k_max 29 _diffrn_reflns_limit_l_min -59 _diffrn_reflns_limit_l_max 59 _diffrn_reflns_theta_min 1.941 _diffrn_reflns_theta_max 67.773 _diffrn_reflns_theta_full 67.679 _diffrn_measured_fraction_theta_max 0.975 _diffrn_measured_fraction_theta_full 0.977 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_Laue_measured_fraction_full 0.977 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_point_group_measured_fraction_full 0.977 _reflns_number_total 29024 _reflns_number_gt 26141 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.827 _reflns_Friedel_fraction_max 0.974 _reflns_Friedel_fraction_full 0.976 _reflns_special_details ; Data were apparently pre-merged, so _diffrn_reflns_number etc. will have to be added later. Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-2012 (Sheldrick, 2012)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; All hydrogen atoms modelled. 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. It should be noted that in the cif-check output there are a number of alerts. Alerts involing 'Large Non-Solvent' ratios, "Large Hirshfeld Differences,' 'Short interactions,' and 'High Ueq compared to neighbors' are to be expected in a porous structure, such as a MOF. Due to the large solvent accessible pore space, solvent becomes entrapped in these voids, and motion of such molecules is observed. This gives rise to the alerts observed in the cif-check output. MERG 2 ISOR 0.005 C161 C159 SIMU DFIX 1.40 0.01 C139 C142 C143 C142_$12 DFIX 2.40 0.01 C138 C142 C139 C143_$12 C142 C141_$12 C143_$12 C140_$12 FLAT C138 C139 C142 C143_$12 C141_$12 C140_$12 EQIV $12 -y, -x, -z+1/2 EADP O31 O31b EADP N4 N4b EADP C153 C253 EADP C154 C254 EADP C155 C255 EADP O30 O30b EADP N3 N3b EADP C150 C250 EADP C151 C251 EADP C152 C252 EADP O28A O28B EADP N1A N1B EADP C163 C159 EADP N6A N6B EADP O33A O33B EADP C164 C160 EADP C161 C164 EADP C144 C244 EADP C145 C246 EADP C146 C245 EADP C122 C133 EADP C123 C134 EADP C124 C135 EADP C125 C136 EADP C126 C137 EADP C128 C143 EADP C131 C141 EADP C127 C140 EADP C132 C142 EADP C130 C139 EADP C129 C138 EADP O26A O26B EADP O27A O27B FLAT O28A C144 N1A C145 C146 FLAT O28B C244 N1B C245 C246 FLAT O33A C159 N6A C160 C161 FLAT O33B C162 N6B C163 C164 FLAT 0.100 O29 C147 N2 C148 C149 FLAT 0.100 O30 C150 N3 C151 C152 FLAT 0.100 O30B C250 N3B C251 C252 FLAT 0.100 O31 C153 N4 C154 C155 FLAT 0.100 O31B C253 N4B C254 C255 FMAP 2 PLAN 100 ACTA BOND $H CONF WGHT 0.16010 83.29670 L.S. 20 TEMP -183.00 FVAR 0.01369 0.56590 0.47956 0.59351 0.67306 0.51753 0.32156 ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.1601P)^2^+83.2967P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ; Flack x determined using 11319 quotients [(I+)-(I-)]/[(I+)+(I-)] (Parsons and Flack (2004), Acta Cryst. A60, s61). ; _refine_ls_abs_structure_Flack 0.048(7) _chemical_absolute_configuration ? _refine_ls_number_reflns 29024 _refine_ls_number_parameters 1960 _refine_ls_number_restraints 3297 _refine_ls_R_factor_all 0.0894 _refine_ls_R_factor_gt 0.0826 _refine_ls_wR_factor_ref 0.2368 _refine_ls_wR_factor_gt 0.2283 _refine_ls_goodness_of_fit_ref 1.020 _refine_ls_restrained_S_all 0.991 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group O2 O 0.0437(2) 0.0391(3) 0.12815(13) 0.0405(14) Uani 1 1 d . U . . . O1 O 0.5484(2) -0.0323(2) 0.13754(11) 0.0299(12) Uani 1 1 d . . . . . Zn5 Zn 0.00534(5) -0.00412(5) 0.10254(3) 0.0453(3) Uani 1 1 d . U . . . Zn1 Zn 0.09023(5) 0.50034(5) 0.08396(2) 0.0360(3) Uani 1 1 d . U . . . Zn4 Zn -0.41096(4) -0.07616(5) 0.11431(2) 0.0343(3) Uani 1 1 d . U . . . Zn2 Zn -0.00226(4) -0.42311(5) 0.09562(2) 0.0323(3) Uani 1 1 d . U . . . Zn6 Zn 0.07732(5) -0.00814(5) 0.15241(3) 0.0397(3) Uani 1 1 d . U . . . Zn7 Zn 0.09810(4) 0.07209(4) 0.10779(2) 0.0329(3) Uani 1 1 d . U . . . Zn3 Zn 0.00916(5) 0.48154(5) 0.13226(2) 0.0401(3) Uani 1 1 d . U . . . Zn8 Zn -0.00684(7) 0.08850(6) 0.14271(3) 0.0610(4) Uani 1 1 d . U . . . O28A O -0.0729(6) 0.1333(6) 0.1466(3) 0.060(3) Uani 0.519(12) 1 d D U P A 3 C144 C -0.0785(10) 0.1726(9) 0.1613(6) 0.072(6) Uani 0.519(12) 1 d D U P A 3 H144 H -0.0485 0.1899 0.1681 0.086 Uiso 0.519(12) 1 calc R U P A 3 N1A N -0.1268(10) 0.1904(12) 0.1674(7) 0.074(5) Uani 0.519(12) 1 d D U P A 3 C145 C -0.1714(11) 0.1681(16) 0.1545(10) 0.130(11) Uani 0.519(12) 1 d D U P A 3 H14A H -0.2029 0.1876 0.1596 0.196 Uiso 0.519(12) 1 calc R U P A 3 H14B H -0.1752 0.1314 0.1598 0.196 Uiso 0.519(12) 1 calc R U P A 3 H14C H -0.1667 0.1700 0.1353 0.196 Uiso 0.519(12) 1 calc R U P A 3 C146 C -0.1399(18) 0.2318(18) 0.1837(10) 0.147(13) Uani 0.519(12) 1 d D U P A 3 H14D H -0.1778 0.2379 0.1828 0.220 Uiso 0.519(12) 1 calc R U P A 3 H14E H -0.1213 0.2634 0.1779 0.220 Uiso 0.519(12) 1 calc R U P A 3 H14F H -0.1299 0.2234 0.2020 0.220 Uiso 0.519(12) 1 calc R U P A 3 O28B O -0.0480(7) 0.1491(7) 0.1618(4) 0.060(3) Uani 0.481(12) 1 d D U P A 4 C244 C -0.0936(9) 0.1572(11) 0.1540(6) 0.072(6) Uani 0.481(12) 1 d D U P A 4 H244 H -0.1073 0.1338 0.1411 0.086 Uiso 0.481(12) 1 calc R U P A 4 N1B N -0.1248(11) 0.1956(13) 0.1621(8) 0.074(5) Uani 0.481(12) 1 d D U P A 4 C245 C -0.101(2) 0.234(2) 0.1799(12) 0.147(13) Uani 0.481(12) 1 d D U P A 4 H24A H -0.0642 0.2240 0.1831 0.220 Uiso 0.481(12) 1 calc R U P A 4 H24B H -0.1199 0.2344 0.1967 0.220 Uiso 0.481(12) 1 calc R U P A 4 H24C H -0.1021 0.2687 0.1717 0.220 Uiso 0.481(12) 1 calc R U P A 4 C246 C -0.1730(11) 0.2113(16) 0.1538(10) 0.130(11) Uani 0.481(12) 1 d D U P A 4 H24D H -0.1820 0.2447 0.1623 0.196 Uiso 0.481(12) 1 calc R U P A 4 H24E H -0.1990 0.1847 0.1587 0.196 Uiso 0.481(12) 1 calc R U P A 4 H24F H -0.1727 0.2158 0.1345 0.196 Uiso 0.481(12) 1 calc R U P A 4 O29 O 0.0409(8) 0.4207(7) 0.1543(4) 0.151(7) Uani 1 1 d D U . . . C147 C 0.0203(10) 0.3763(7) 0.1595(5) 0.153(10) Uani 1 1 d D U . . . H147 H -0.0149 0.3696 0.1545 0.183 Uiso 1 1 calc R U . . . N2 N 0.0485(9) 0.3383(7) 0.1722(4) 0.158(9) Uani 1 1 d D U . . . C148 C 0.1022(8) 0.3514(12) 0.1757(5) 0.131(9) Uani 1 1 d D U . . . H14G H 0.1200 0.3231 0.1852 0.197 Uiso 1 1 calc R U . . . H14H H 0.1049 0.3840 0.1859 0.197 Uiso 1 1 calc R U . . . H14I H 0.1188 0.3563 0.1583 0.197 Uiso 1 1 calc R U . . . C149 C 0.0371(14) 0.2904(8) 0.1827(6) 0.187(15) Uani 1 1 d D U . . . H14J H 0.0684 0.2761 0.1913 0.280 Uiso 1 1 calc R U . . . H14K H 0.0259 0.2667 0.1685 0.280 Uiso 1 1 calc R U . . . H14L H 0.0089 0.2941 0.1957 0.280 Uiso 1 1 calc R U . . . O30 O 0.1099(6) 0.5192(8) 0.0483(3) 0.091(4) Uani 0.673(14) 1 d D U P B 5 C150 C 0.1567(8) 0.5270(12) 0.0437(5) 0.106(7) Uani 0.673(14) 1 d D U P B 5 H150 H 0.1808 0.5230 0.0579 0.127 Uiso 0.673(14) 1 calc R U P B 5 N3 N 0.1760(9) 0.5407(11) 0.0198(4) 0.118(7) Uani 0.673(14) 1 d D U P B 5 C151 C 0.1395(12) 0.5499(15) -0.0017(5) 0.115(9) Uani 0.673(14) 1 d D U P B 5 H15A H 0.1575 0.5684 -0.0161 0.172 Uiso 0.673(14) 1 calc R U P B 5 H15B H 0.1102 0.5714 0.0047 0.172 Uiso 0.673(14) 1 calc R U P B 5 H15C H 0.1261 0.5163 -0.0082 0.172 Uiso 0.673(14) 1 calc R U P B 5 C152 C 0.2268(9) 0.5454(17) 0.0128(7) 0.145(12) Uani 0.673(14) 1 d D U P B 5 H15D H 0.2293 0.5515 -0.0063 0.218 Uiso 0.673(14) 1 calc R U P B 5 H15E H 0.2455 0.5131 0.0174 0.218 Uiso 0.673(14) 1 calc R U P B 5 H15F H 0.2424 0.5750 0.0224 0.218 Uiso 0.673(14) 1 calc R U P B 5 O30B O 0.1487(14) 0.5061(16) 0.0574(6) 0.091(4) Uani 0.327(14) 1 d D U P B 6 C250 C 0.1452(17) 0.507(2) 0.0329(7) 0.106(7) Uani 0.327(14) 1 d D U P B 6 H250 H 0.1334 0.4756 0.0248 0.127 Uiso 0.327(14) 1 calc R U P B 6 N3B N 0.1557(19) 0.547(2) 0.0162(7) 0.118(7) Uani 0.327(14) 1 d D U P B 6 C251 C 0.149(3) 0.538(3) -0.0119(7) 0.115(9) Uani 0.327(14) 1 d D U P B 6 H25A H 0.1526 0.5710 -0.0215 0.172 Uiso 0.327(14) 1 calc R U P B 6 H25B H 0.1136 0.5235 -0.0151 0.172 Uiso 0.327(14) 1 calc R U P B 6 H25C H 0.1752 0.5128 -0.0182 0.172 Uiso 0.327(14) 1 calc R U P B 6 C252 C 0.169(3) 0.597(2) 0.0219(13) 0.145(12) Uani 0.327(14) 1 d D U P B 6 H25D H 0.1736 0.6167 0.0054 0.218 Uiso 0.327(14) 1 calc R U P B 6 H25E H 0.2018 0.5975 0.0320 0.218 Uiso 0.327(14) 1 calc R U P B 6 H25F H 0.1411 0.6133 0.0324 0.218 Uiso 0.327(14) 1 calc R U P B 6 O31 O -0.0558(17) 0.0911(18) 0.0988(8) 0.097(5) Uani 0.319(18) 1 d D U P C 7 C153 C -0.075(2) 0.129(2) 0.0866(9) 0.126(8) Uani 0.319(18) 1 d D U P C 7 H153 H -0.0966 0.1535 0.0962 0.151 Uiso 0.319(18) 1 calc R U P C 7 N4 N -0.0678(19) 0.1375(19) 0.0607(8) 0.128(8) Uani 0.319(18) 1 d D U P C 7 C154 C -0.038(3) 0.101(3) 0.0456(12) 0.147(13) Uani 0.319(18) 1 d D U P C 7 H15G H -0.0393 0.1106 0.0268 0.221 Uiso 0.319(18) 1 calc R U P C 7 H15H H -0.0518 0.0657 0.0480 0.221 Uiso 0.319(18) 1 calc R U P C 7 H15I H -0.0011 0.1019 0.0516 0.221 Uiso 0.319(18) 1 calc R U P C 7 C155 C -0.084(2) 0.179(2) 0.0466(12) 0.121(10) Uani 0.319(18) 1 d D U P C 7 H15J H -0.0740 0.1750 0.0280 0.182 Uiso 0.319(18) 1 calc R U P C 7 H15K H -0.0682 0.2113 0.0537 0.182 Uiso 0.319(18) 1 calc R U P C 7 H15L H -0.1225 0.1822 0.0478 0.182 Uiso 0.319(18) 1 calc R U P C 7 O31B O -0.0236(8) 0.0998(8) 0.0977(4) 0.097(5) Uani 0.681(18) 1 d D U P A 8 C253 C -0.0617(12) 0.1275(11) 0.0915(6) 0.126(8) Uani 0.681(18) 1 d D U P A 8 H253 H -0.0903 0.1264 0.1036 0.151 Uiso 0.681(18) 1 calc R U P C 8 N4B N -0.0685(10) 0.1582(10) 0.0706(5) 0.128(8) Uani 0.681(18) 1 d D U P A 8 C254 C -0.0272(12) 0.1653(19) 0.0522(6) 0.147(13) Uani 0.681(18) 1 d D U P A 8 H25G H -0.0386 0.1891 0.0381 0.221 Uiso 0.681(18) 1 calc R U P C 8 H25H H -0.0176 0.1313 0.0445 0.221 Uiso 0.681(18) 1 calc R U P C 8 H25I H 0.0033 0.1803 0.0612 0.221 Uiso 0.681(18) 1 calc R U P C 8 C255 C -0.1085(10) 0.1923(13) 0.0660(7) 0.121(10) Uani 0.681(18) 1 d D U P A 8 H25J H -0.1009 0.2129 0.0501 0.182 Uiso 0.681(18) 1 calc R U P C 8 H25K H -0.1122 0.2160 0.0812 0.182 Uiso 0.681(18) 1 calc R U P C 8 H25L H -0.1411 0.1727 0.0635 0.182 Uiso 0.681(18) 1 calc R U P C 8 C21 C 0.0524(4) 0.3962(4) 0.0992(3) 0.073(4) Uani 1 1 d D U . . . O3 O 0.0166(5) 0.4163(4) 0.1138(4) 0.135(6) Uani 1 1 d D U . . . O4 O 0.0813(3) 0.4217(3) 0.08408(16) 0.059(2) Uani 1 1 d D U . . . C22 C 0.0648(5) 0.1729(4) 0.1176(4) 0.097(6) Uani 1 1 d D U . . . O5 O 0.0323(6) 0.1545(5) 0.1324(5) 0.183(10) Uani 1 1 d D U . . . O6 O 0.1003(4) 0.1468(3) 0.1070(2) 0.070(3) Uani 1 1 d D U . . . C1 C 0.0579(4) 0.3383(4) 0.1017(4) 0.075(4) Uani 1 1 d D U . . . C2 C 0.0129(5) 0.3086(4) 0.1063(5) 0.106(7) Uani 1 1 d D U . . . H2 H -0.0205 0.3249 0.1054 0.128 Uiso 1 1 calc R U . . . C3 C 0.0161(5) 0.2562(5) 0.1121(5) 0.113(7) Uani 1 1 d D U . . . H3 H -0.0148 0.2373 0.1164 0.136 Uiso 1 1 calc R U . . . C4 C 0.0645(4) 0.2302(4) 0.1116(4) 0.082(5) Uani 1 1 d D U . . . C5 C 0.1104(4) 0.2585(4) 0.1066(2) 0.050(2) Uani 1 1 d D U . . . C6 C 0.1058(4) 0.3122(4) 0.0999(2) 0.053(3) Uani 1 1 d D U . . . C7 C 0.1670(4) 0.2394(3) 0.10759(18) 0.045(2) Uani 1 1 d D U . . . H7 H 0.1697 0.2013 0.1120 0.054 Uiso 1 1 calc R U . . . C8 C 0.1591(4) 0.3378(3) 0.09576(19) 0.043(2) Uani 1 1 d D U . . . H8 H 0.1564 0.3758 0.0910 0.052 Uiso 1 1 calc R U . . . C9 C 0.1955(4) 0.2746(3) 0.1279(2) 0.049(2) Uani 1 1 d D U . . . C10 C 0.1913(4) 0.3287(3) 0.1206(2) 0.045(2) Uani 1 1 d D U . . . C11 C 0.2164(4) 0.3683(4) 0.1351(2) 0.057(3) Uani 1 1 d D U . . . H11 H 0.2149 0.4043 0.1303 0.068 Uiso 1 1 calc R U . . . C12 C 0.2446(5) 0.3490(5) 0.1578(3) 0.072(4) Uani 1 1 d D U . . . H12 H 0.2637 0.3734 0.1682 0.086 Uiso 1 1 calc R U . . . C13 C 0.2454(5) 0.3004(5) 0.1646(2) 0.064(3) Uani 1 1 d D U . . . H13 H 0.2632 0.2906 0.1804 0.077 Uiso 1 1 calc R U . . . C14 C 0.2207(5) 0.2617(5) 0.1495(2) 0.062(3) Uani 1 1 d D U . . . H14 H 0.2223 0.2260 0.1548 0.074 Uiso 1 1 calc R U . . . C15 C 0.1898(4) 0.2521(4) 0.0808(2) 0.052(3) Uani 1 1 d D U . . . C16 C 0.1846(5) 0.3060(4) 0.0745(2) 0.055(3) Uani 1 1 d D U . . . C17 C 0.2028(5) 0.3233(5) 0.0499(2) 0.059(3) Uani 1 1 d D U . . . H17 H 0.1994 0.3590 0.0448 0.071 Uiso 1 1 calc R U . . . C18 C 0.2267(5) 0.2860(5) 0.0326(2) 0.069(4) Uani 1 1 d D U . . . H18 H 0.2393 0.2968 0.0158 0.083 Uiso 1 1 calc R U . . . C19 C 0.2313(6) 0.2356(5) 0.0401(2) 0.065(3) Uani 1 1 d D U . . . H19 H 0.2466 0.2111 0.0282 0.078 Uiso 1 1 calc R U . . . C20 C 0.2145(5) 0.2188(5) 0.0643(2) 0.064(3) Uani 1 1 d D U . . . H20 H 0.2202 0.1835 0.0695 0.076 Uiso 1 1 calc R U . . . C43 C -0.3170(4) -0.0244(5) 0.1292(2) 0.052(3) Uani 1 1 d D U . . . O7 O -0.3395(3) 0.0031(4) 0.1468(2) 0.091(4) Uani 1 1 d D U . . . O8 O -0.3358(3) -0.0635(3) 0.11713(15) 0.0520(18) Uani 1 1 d D U . . . C44 C -0.0945(5) 0.0140(7) 0.1180(3) 0.081(4) Uani 1 1 d D U . . . O9 O -0.0722(5) 0.0389(10) 0.1337(4) 0.185(10) Uani 1 1 d D U . . . O10 O -0.0705(3) -0.0131(4) 0.1008(2) 0.080(3) Uani 1 1 d D U . . . C23 C -0.2608(3) -0.0123(5) 0.12446(18) 0.049(3) Uani 1 1 d D U . . . C24 C -0.2290(3) 0.0027(5) 0.1456(2) 0.056(3) Uani 1 1 d D U . . . H24 H -0.2448 0.0067 0.1625 0.067 Uiso 1 1 calc R U . . . C25 C -0.1780(4) 0.0118(6) 0.1434(2) 0.066(3) Uani 1 1 d D U . . . H25 H -0.1582 0.0206 0.1587 0.079 Uiso 1 1 calc R U . . . C26 C -0.1530(4) 0.0086(6) 0.1185(2) 0.062(3) Uani 1 1 d D U . . . C27 C -0.1838(4) -0.0040(4) 0.0964(2) 0.054(3) Uani 1 1 d D U . . . C28 C -0.2375(3) -0.0162(4) 0.09986(17) 0.042(2) Uani 1 1 d D U . . . C29 C -0.1660(4) -0.0081(4) 0.06742(18) 0.046(2) Uani 1 1 d D U . . . H29 H -0.1276 -0.0016 0.0651 0.055 Uiso 1 1 calc R U . . . C30 C -0.2646(4) -0.0261(4) 0.07295(19) 0.047(2) Uani 1 1 d D U . . . H30 H -0.3029 -0.0332 0.0751 0.056 Uiso 1 1 calc R U . . . C31 C -0.2009(4) 0.0318(4) 0.0519(2) 0.052(3) Uani 1 1 d D U . . . C32 C -0.2550(4) 0.0197(4) 0.0552(2) 0.048(2) Uani 1 1 d D U . . . C33 C -0.2942(5) 0.0509(4) 0.0435(2) 0.058(3) Uani 1 1 d D U . . . H33 H -0.3306 0.0454 0.0464 0.070 Uiso 1 1 calc R U . . . C34 C -0.2746(6) 0.0913(4) 0.0267(3) 0.069(4) Uani 1 1 d D U . . . H34 H -0.2992 0.1134 0.0181 0.083 Uiso 1 1 calc R U . . . C35 C -0.2251(6) 0.0997(5) 0.0225(3) 0.073(4) Uani 1 1 d D U . . . H35 H -0.2145 0.1263 0.0105 0.088 Uiso 1 1 calc R U . . . C36 C -0.1875(5) 0.0696(4) 0.0357(2) 0.064(3) Uani 1 1 d D U . . . H36 H -0.1514 0.0768 0.0329 0.076 Uiso 1 1 calc R U . . . C37 C -0.1823(4) -0.0619(4) 0.05844(19) 0.049(2) Uani 1 1 d D U . . . C38 C -0.2367(4) -0.0715(4) 0.0612(2) 0.052(3) Uani 1 1 d D U . . . C39 C -0.2567(6) -0.1205(4) 0.0541(3) 0.066(3) Uani 1 1 d D U . . . H39 H -0.2921 -0.1295 0.0578 0.080 Uiso 1 1 calc R U . . . C40 C -0.2218(5) -0.1577(5) 0.0408(3) 0.072(4) Uani 1 1 d D U . . . H40 H -0.2344 -0.1902 0.0343 0.087 Uiso 1 1 calc R U . . . C41 C -0.1721(6) -0.1443(5) 0.0381(3) 0.079(4) Uani 1 1 d D U . . . H41 H -0.1493 -0.1685 0.0297 0.095 Uiso 1 1 calc R U . . . C42 C -0.1509(5) -0.0972(4) 0.0469(2) 0.056(3) Uani 1 1 d D U . . . H42 H -0.1146 -0.0902 0.0447 0.068 Uiso 1 1 calc R U . . . C65 C 0.0028(5) -0.4589(4) 0.04489(18) 0.048(2) Uani 1 1 d D U . . . O11 O -0.0162(3) -0.4204(3) 0.05738(13) 0.0518(18) Uani 1 1 d D U . . . O12 O 0.0233(7) 0.5052(4) 0.0571(2) 0.116(5) Uani 1 1 d . . . . . C66 C -0.4555(5) -0.0310(5) 0.06789(19) 0.058(3) Uani 1 1 d D U . . . O13 O -0.4196(3) -0.0576(3) 0.07626(13) 0.0517(18) Uani 1 1 d D U . . . O14 O 0.0134(6) 0.5048(8) 0.16880(18) 0.149(7) Uani 1 1 d . U . . . C45 C -0.0072(4) -0.4633(4) 0.01597(18) 0.046(2) Uani 1 1 d D U . . . C46 C -0.0252(4) -0.4171(4) 0.00311(18) 0.048(2) Uani 1 1 d D U . . . H46 H -0.0335 -0.3868 0.0132 0.058 Uiso 1 1 calc R U . . . C47 C -0.0303(5) -0.4167(5) -0.02326(19) 0.053(3) Uani 1 1 d D U . . . H47 H -0.0367 -0.3842 -0.0319 0.064 Uiso 1 1 calc R U . . . C48 C -0.4613(4) -0.0268(5) 0.03838(18) 0.050(2) Uani 1 1 d D U . . . C49 C -0.5079(4) -0.0099(4) 0.02643(19) 0.048(2) Uani 1 1 d D U . . . C50 C -0.0007(4) -0.5082(4) 0.00119(18) 0.047(2) Uani 1 1 d D U . . . C51 C -0.5620(4) -0.0024(4) 0.03890(18) 0.045(2) Uani 1 1 d D U . . . H51 H -0.5620 -0.0092 0.0584 0.054 Uiso 1 1 calc R U . . . C52 C 0.0156(4) -0.5628(4) 0.0106(2) 0.053(3) Uani 1 1 d D U . . . H52 H 0.0222 -0.5633 0.0301 0.064 Uiso 1 1 calc R U . . . C53 C -0.6003(4) -0.0384(4) 0.0236(2) 0.054(3) Uani 1 1 d D U . . . C54 C -0.0270(5) -0.6005(5) 0.0031(2) 0.063(3) Uani 1 1 d D U . . . C55 C -0.0508(7) -0.6366(6) 0.0202(3) 0.084(5) Uani 1 1 d D U . . . H55 H -0.0430 -0.6392 0.0386 0.101 Uiso 1 1 calc R U . . . C56 C -0.0882(9) -0.6692(8) 0.0069(4) 0.112(6) Uani 1 1 d D U . . . H56 H -0.1022 -0.6977 0.0167 0.134 Uiso 1 1 calc R U . . . C57 C -0.1046(12) -0.6635(9) -0.0170(5) 0.149(11) Uani 1 1 d D U . . . H57 H -0.1365 -0.6781 -0.0233 0.179 Uiso 1 1 calc R U . . . C58 C -0.6347(7) -0.0720(6) 0.0323(3) 0.086(5) Uani 1 1 d D U . . . H58 H -0.6400 -0.0738 0.0509 0.103 Uiso 1 1 calc R U . . . C59 C -0.5766(4) 0.0526(4) 0.0322(2) 0.048(2) Uani 1 1 d D U . . . C60 C 0.0623(4) -0.5780(4) -0.0043(2) 0.060(3) Uani 1 1 d D U . . . C61 C 0.1111(5) -0.5926(5) 0.0048(3) 0.069(4) Uani 1 1 d D U . . . H61 H 0.1183 -0.5954 0.0232 0.083 Uiso 1 1 calc R U . . . C62 C 0.1501(6) -0.6033(8) -0.0144(3) 0.092(5) Uani 1 1 d D U . . . H62 H 0.1856 -0.6067 -0.0090 0.111 Uiso 1 1 calc R U . . . C63 C 0.1380(7) -0.6088(7) -0.0402(3) 0.091(5) Uani 1 1 d D U . . . H63 H 0.1627 -0.6237 -0.0521 0.110 Uiso 1 1 calc R U . . . C64 C -0.5928(6) 0.0897(6) 0.0492(3) 0.071(4) Uani 1 1 d D U . . . H64 H -0.5933 0.0825 0.0677 0.085 Uiso 1 1 calc R U . . . C87 C 0.0341(5) -0.3288(4) 0.1216(3) 0.057(3) Uani 1 1 d D U . . . O15 O 0.0696(4) -0.3509(3) 0.13500(16) 0.059(2) Uani 1 1 d D U . . . O16 O 0.0026(4) -0.3507(3) 0.1060(2) 0.070(3) Uani 1 1 d D U . . . C88 C 0.0425(5) -0.1019(4) 0.1258(2) 0.050(3) Uani 1 1 d D U . . . O17 O 0.0595(4) -0.0826(3) 0.14622(18) 0.068(2) Uani 1 1 d D U . . . O18 O 0.0341(3) -0.0772(3) 0.10462(17) 0.059(2) Uani 1 1 d D U . . . C67 C 0.0300(5) -0.2700(4) 0.1228(3) 0.060(3) Uani 1 1 d D U . . . C68 C 0.0679(5) -0.2435(4) 0.1381(3) 0.060(3) Uani 1 1 d D U . . . H68 H 0.0923 -0.2641 0.1478 0.072 Uiso 1 1 calc R U . . . C69 C 0.0716(7) -0.1913(5) 0.1398(3) 0.086(5) Uani 1 1 d D U . . . H69 H 0.0975 -0.1753 0.1507 0.103 Uiso 1 1 calc R U . . . C70 C 0.0357(6) -0.1606(4) 0.1250(3) 0.082(5) Uani 1 1 d D U . . . C71 C -0.0031(5) -0.1838(4) 0.1095(2) 0.064(3) Uani 1 1 d D U . . . C72 C -0.0059(5) -0.2397(4) 0.1095(2) 0.057(3) Uani 1 1 d D U . . . C73 C -0.0433(4) -0.1576(5) 0.0917(2) 0.056(3) Uani 1 1 d D U . . . H73 H -0.0381 -0.1188 0.0904 0.067 Uiso 1 1 calc R U . . . C74 C -0.0543(4) -0.2568(5) 0.0941(2) 0.063(3) Uani 1 1 d D U . . . H74 H -0.0591 -0.2957 0.0950 0.076 Uiso 1 1 calc R U . . . C75 C -0.0983(5) -0.1727(4) 0.1031(2) 0.060(3) Uani 1 1 d D U . . . C76 C -0.1013(5) -0.2286(4) 0.1051(3) 0.068(3) Uani 1 1 d D U . . . C77 C -0.1456(6) -0.2518(6) 0.1160(3) 0.085(4) Uani 1 1 d D U . . . H77 H -0.1504 -0.2887 0.1170 0.102 Uiso 1 1 calc R U . . . C78 C -0.1828(9) -0.2152(8) 0.1255(5) 0.121(7) Uani 1 1 d D U . . . H78 H -0.2106 -0.2287 0.1361 0.146 Uiso 1 1 calc R U . . . C79 C -0.1828(7) -0.1649(7) 0.1213(4) 0.103(6) Uani 1 1 d D U . . . H79 H -0.2129 -0.1441 0.1248 0.123 Uiso 1 1 calc R U . . . C80 C -0.1366(6) -0.1424(6) 0.1112(3) 0.081(4) Uani 1 1 d D U . . . H80 H -0.1332 -0.1054 0.1102 0.097 Uiso 1 1 calc R U . . . C81 C -0.0376(5) -0.1844(5) 0.0654(2) 0.063(3) Uani 1 1 d D U . . . C82 C -0.0474(5) -0.2391(5) 0.0664(2) 0.068(4) Uani 1 1 d D U . . . C83 C -0.0432(6) -0.2662(7) 0.0428(2) 0.081(5) Uani 1 1 d D U . . . H83 H -0.0471 -0.3032 0.0426 0.097 Uiso 1 1 calc R U . . . C84 C -0.0331(7) -0.2384(8) 0.0189(3) 0.103(6) Uani 1 1 d D U . . . H84 H -0.0354 -0.2561 0.0024 0.123 Uiso 1 1 calc R U . . . C85 C -0.0204(7) -0.1875(8) 0.0195(3) 0.093(5) Uani 1 1 d D U . . . H85 H -0.0054 -0.1712 0.0044 0.111 Uiso 1 1 calc R U . . . C86 C -0.0290(6) -0.1592(6) 0.0419(2) 0.076(4) Uani 1 1 d D U . . . H86 H -0.0289 -0.1220 0.0412 0.091 Uiso 1 1 calc R U . . . C109 C 0.4072(4) -0.0166(4) 0.1317(2) 0.050(3) Uani 1 1 d D U . . . O19 O 0.4325(3) 0.0182(4) 0.11946(18) 0.062(2) Uani 1 1 d D U . . . O20 O 0.4261(3) -0.0556(3) 0.14309(16) 0.0575(19) Uani 1 1 d D U . . . C110 C 0.1828(4) 0.0152(5) 0.1321(2) 0.059(3) Uani 1 1 d D U . . . O21 O 0.1681(3) 0.0495(4) 0.11671(18) 0.065(2) Uani 1 1 d D U . . . O22 O 0.1527(3) -0.0117(4) 0.1464(2) 0.075(3) Uani 1 1 d D U . . . C89 C 0.3491(3) -0.0102(6) 0.1329(2) 0.061(3) Uani 1 1 d D U . . . C90 C 0.3233(4) 0.0117(6) 0.1110(3) 0.069(3) Uani 1 1 d D U . . . H90 H 0.3431 0.0221 0.0960 0.082 Uiso 1 1 calc R U . . . C91 C 0.2713(4) 0.0182(7) 0.1110(3) 0.074(4) Uani 1 1 d D U . . . H91 H 0.2546 0.0317 0.0956 0.089 Uiso 1 1 calc R U . . . C92 C 0.2411(3) 0.0054(6) 0.1332(2) 0.061(3) Uani 1 1 d D U . . . C93 C 0.2642(4) -0.0175(4) 0.15545(19) 0.046(2) Uani 1 1 d D U . . . C94 C 0.3196(4) -0.0259(5) 0.1546(2) 0.059(3) Uani 1 1 d D U . . . C95 C 0.2393(4) -0.0369(5) 0.1805(2) 0.065(3) Uani 1 1 d D U . . . H95 H 0.2003 -0.0334 0.1804 0.079 Uiso 1 1 calc R U . . . C96 C 0.3390(5) -0.0478(5) 0.1806(2) 0.076(4) Uani 1 1 d D U . . . H96 H 0.3779 -0.0523 0.1805 0.091 Uiso 1 1 calc R U . . . C97 C 0.2653(4) -0.0060(6) 0.2037(2) 0.068(3) Uani 1 1 d D U . . . C98 C 0.3217(5) -0.0110(7) 0.2022(2) 0.080(4) Uani 1 1 d D U . . . C99 C 0.3530(6) 0.0155(8) 0.2205(3) 0.099(6) Uani 1 1 d D U . . . H99 H 0.3902 0.0138 0.2199 0.119 Uiso 1 1 calc R U . . . C100 C 0.3260(7) 0.0452(9) 0.2400(3) 0.106(6) Uani 1 1 d D U . . . H100 H 0.3459 0.0606 0.2539 0.127 Uiso 1 1 calc R U . . . C101 C 0.2757(7) 0.0524(8) 0.2399(3) 0.097(5) Uani 1 1 d D U . . . H101 H 0.2597 0.0750 0.2525 0.116 Uiso 1 1 calc R U . . . C102 C 0.2450(5) 0.0260(7) 0.2207(3) 0.083(5) Uani 1 1 d D U . . . H102 H 0.2083 0.0320 0.2203 0.100 Uiso 1 1 calc R U . . . C103 C 0.2571(6) -0.0930(5) 0.1836(3) 0.088(5) Uani 1 1 d D U . . . C104 C 0.3120(5) -0.0984(5) 0.1845(3) 0.079(4) Uani 1 1 d D U . . . C105 C 0.3324(8) -0.1476(7) 0.1864(4) 0.127(8) Uani 1 1 d D U . . . H105 H 0.3694 -0.1519 0.1868 0.152 Uiso 1 1 calc R U . . . C106 C 0.2990(10) -0.1935(9) 0.1881(5) 0.158(11) Uani 1 1 d D U . . . H106 H 0.3133 -0.2278 0.1886 0.190 Uiso 1 1 calc R U . . . C107 C 0.2466(9) -0.1855(8) 0.1889(5) 0.117(7) Uani 1 1 d D U . . . H107 H 0.2236 -0.2147 0.1902 0.140 Uiso 1 1 calc R U . . . C108 C 0.2263(7) -0.1354(7) 0.1880(3) 0.099(6) Uani 1 1 d D U . . . H108 H 0.1897 -0.1305 0.1904 0.119 Uiso 1 1 calc R U . . . C111 C 0.0573(5) 0.0395(6) 0.0567(3) 0.068(4) Uani 1 1 d D U . . . O23 O 0.0181(4) 0.0124(5) 0.06578(18) 0.090(4) Uani 1 1 d D U . . . O24 O 0.0926(3) 0.0565(3) 0.06963(15) 0.056(2) Uani 1 1 d D U . . . C112 C 0.0519(6) 0.0494(6) 0.0284(3) 0.075(4) Uani 1 1 d D U . . . C113 C 0.0200(7) 0.0153(7) 0.0131(3) 0.092(6) Uani 1 1 d D U . . . H113 H 0.0012 -0.0118 0.0218 0.111 Uiso 1 1 calc R U . . . C114 C 0.0856(5) 0.0827(5) 0.0134(2) 0.054(3) Uani 1 1 d D U . . . C115 C 0.1250(4) 0.1217(5) 0.0255(2) 0.053(3) Uani 1 1 d D U . . . H115 H 0.1262 0.1202 0.0453 0.063 Uiso 1 1 calc R U . . . C116 C 0.1784(4) 0.1078(4) 0.01231(19) 0.039(2) Uani 1 1 d D U . . . C117 C 0.2218(4) 0.0910(3) 0.0266(2) 0.043(2) Uani 1 1 d D U . . . H117 H 0.2216 0.0887 0.0453 0.051 Uiso 1 1 calc R U . . . C118 C 0.1061(4) 0.1769(4) 0.0146(2) 0.047(2) Uani 1 1 d D U . . . C119 C 0.0961(4) 0.2190(5) 0.0297(2) 0.054(3) Uani 1 1 d D U . . . H119 H 0.0978 0.2176 0.0485 0.064 Uiso 1 1 calc R U . . . C120 C 0.2652(5) 0.0780(5) 0.0117(3) 0.064(3) Uani 1 1 d D U . . . H120 H 0.2956 0.0653 0.0205 0.077 Uiso 1 1 calc R U . . . C121 C 0.0827(6) 0.2663(5) 0.0158(3) 0.068(3) Uani 1 1 d D U . . . H121 H 0.0772 0.2980 0.0252 0.081 Uiso 1 1 calc R U . . . C122 C 0.0208(11) 0.0366(12) 0.1940(5) 0.080(7) Uani 0.595(13) 1 d D U P A 1 O26A O 0.0618(8) 0.0083(9) 0.1867(6) 0.075(5) Uani 0.595(13) 1 d D U P A 1 O27A O -0.0003(6) 0.0705(6) 0.1819(3) 0.054(3) Uani 0.595(13) 1 d D U P A 1 C123 C 0.0118(14) 0.0296(13) 0.2227(5) 0.111(8) Uani 0.595(13) 1 d D U P A 1 C124 C 0.0472(14) 0.0047(12) 0.2391(5) 0.098(7) Uani 0.595(13) 1 d D U P A 1 C125 C -0.0142(14) 0.0684(15) 0.2380(6) 0.136(9) Uani 0.595(13) 1 d D U P A 1 C126 C -0.0623(13) 0.1010(12) 0.2290(8) 0.137(8) Uani 0.595(13) 1 d D U P A 1 H126 H -0.0571 0.1149 0.2106 0.165 Uiso 0.595(13) 1 calc R U P A 1 C127 C -0.1085(13) 0.0613(16) 0.2299(8) 0.148(9) Uani 0.595(13) 1 d D U P A 1 C128 C -0.1504(12) 0.074(2) 0.2139(8) 0.136(10) Uani 0.595(13) 1 d D U P A 1 H128 H -0.1466 0.0884 0.1967 0.163 Uiso 0.595(13) 1 calc R U P A 1 C129 C -0.0605(19) 0.1474(11) 0.2504(8) 0.127(8) Uani 0.595(13) 1 d D U P A 1 C130 C -0.0565(18) 0.1968(12) 0.2420(8) 0.113(8) Uani 0.595(13) 1 d D U P A 1 H130 H -0.0624 0.2052 0.2239 0.136 Uiso 0.595(13) 1 calc R U P A 1 C131 C -0.1989(14) 0.062(2) 0.2251(10) 0.157(11) Uani 0.595(13) 1 d D U P A 1 H131 H -0.2187 0.0871 0.2154 0.188 Uiso 0.595(13) 1 calc R U P A 1 C132 C -0.043(2) 0.2382(14) 0.2610(9) 0.131(11) Uani 0.595(13) 1 d D U P A 1 H132 H -0.0286 0.2725 0.2624 0.157 Uiso 0.595(13) 1 calc R U P A 1 C133 C 0.0104(16) 0.0216(18) 0.1941(6) 0.080(7) Uani 0.405(13) 1 d D U P A 2 O26B O 0.0505(13) -0.0087(13) 0.1878(9) 0.075(5) Uani 0.405(13) 1 d D U P A 2 O27B O -0.0154(10) 0.0479(9) 0.1794(4) 0.054(3) Uani 0.405(13) 1 d D U P A 2 C134 C -0.006(2) 0.0115(19) 0.2217(7) 0.111(8) Uani 0.405(13) 1 d D U P A 2 C135 C 0.009(2) -0.0330(15) 0.2359(7) 0.098(7) Uani 0.405(13) 1 d D U P A 2 H135 H 0.0063 -0.0686 0.2307 0.118 Uiso 0.405(13) 1 calc R U P A 2 C136 C -0.047(2) 0.0389(17) 0.2341(9) 0.136(9) Uani 0.405(13) 1 d D U P A 2 C137 C -0.0769(14) 0.0892(14) 0.2259(10) 0.137(8) Uani 0.405(13) 1 d D U P A 2 H137 H -0.0717 0.0990 0.2069 0.165 Uiso 0.405(13) 1 calc R U P A 2 C138 C -0.057(2) 0.1327(13) 0.2461(11) 0.127(8) Uani 0.405(13) 1 d D U P A 2 C139 C -0.040(2) 0.1783(16) 0.2345(9) 0.113(8) Uani 0.405(13) 1 d D U P A 2 H139 H -0.0320 0.1784 0.2162 0.136 Uiso 0.405(13) 1 calc R U P A 2 C140 C -0.1346(13) 0.070(2) 0.2323(11) 0.148(9) Uani 0.405(13) 1 d D U P A 2 C141 C -0.1726(17) 0.066(3) 0.2145(9) 0.157(11) Uani 0.405(13) 1 d D U P A 2 H141 H -0.1672 0.0763 0.1966 0.188 Uiso 0.405(13) 1 calc R U P A 2 C142 C -0.036(2) 0.2243(12) 0.2490(9) 0.131(11) Uani 0.405(13) 1 d D U P A 2 H142 H -0.0249 0.2559 0.2406 0.157 Uiso 0.405(13) 1 calc R U P A 2 C143 C -0.2236(12) 0.047(3) 0.2237(9) 0.136(10) Uani 0.405(13) 1 d D U P A 2 H143 H -0.2530 0.0417 0.2124 0.163 Uiso 0.405(13) 1 calc R U P A 2 O33A O -0.0246(17) 0.5924(14) 0.1580(6) 0.174(12) Uani 0.522(13) 1 d D U P D 1 C159 C -0.0567(17) 0.6301(15) 0.1588(8) 0.146(12) Uani 0.522(13) 1 d D U P D 1 H159 H -0.0866 0.6300 0.1476 0.175 Uiso 0.522(13) 1 calc R U P D 1 N6A N -0.0488(14) 0.6703(13) 0.1755(6) 0.137(9) Uani 0.522(13) 1 d D U P D 1 C160 C -0.0019(18) 0.666(2) 0.1917(10) 0.157(11) Uani 0.522(13) 1 d D U P D 1 H16A H -0.0060 0.6880 0.2076 0.235 Uiso 0.522(13) 1 calc R U P D 1 H16B H 0.0284 0.6787 0.1815 0.235 Uiso 0.522(13) 1 calc R U P D 1 H16C H 0.0037 0.6298 0.1969 0.235 Uiso 0.522(13) 1 calc R U P D 1 C161 C -0.074(2) 0.7161(18) 0.1789(11) 0.157(11) Uani 0.522(13) 1 d D U P D 1 H16D H -0.0754 0.7246 0.1979 0.235 Uiso 0.522(13) 1 calc R U P D 1 H16E H -0.1097 0.7133 0.1719 0.235 Uiso 0.522(13) 1 calc R U P D 1 H16F H -0.0552 0.7439 0.1695 0.235 Uiso 0.522(13) 1 calc R U P D 1 O33B O -0.2163(17) 0.6635(16) 0.1623(8) 0.174(12) Uani 0.478(13) 1 d D U P D 2 C162 C -0.1849(15) 0.6863(16) 0.1779(7) 0.132(15) Uani 0.478(13) 1 d D U P D 2 H162 H -0.1961 0.6941 0.1954 0.158 Uiso 0.478(13) 1 calc R U P D 2 N6B N -0.1357(14) 0.7000(14) 0.1706(7) 0.137(9) Uani 0.478(13) 1 d D U P D 2 C163 C -0.120(2) 0.687(2) 0.1440(8) 0.146(12) Uani 0.478(13) 1 d D U P D 2 H16G H -0.0845 0.6729 0.1442 0.218 Uiso 0.478(13) 1 calc R U P D 2 H16H H -0.1207 0.7193 0.1331 0.218 Uiso 0.478(13) 1 calc R U P D 2 H16I H -0.1444 0.6616 0.1365 0.218 Uiso 0.478(13) 1 calc R U P D 2 C164 C -0.0975(19) 0.727(2) 0.1835(11) 0.157(11) Uani 0.478(13) 1 d D U P D 2 H16J H -0.0637 0.7094 0.1805 0.235 Uiso 0.478(13) 1 calc R U P D 2 H16K H -0.1052 0.7269 0.2025 0.235 Uiso 0.478(13) 1 calc R U P D 2 H16L H -0.0960 0.7627 0.1769 0.235 Uiso 0.478(13) 1 calc R U P D 2 O37A O -0.1032(9) 0.3405(10) 0.1451(5) 0.106(8) Uani 0.565(17) 1 d D U P E 1 C174 C -0.1153(8) 0.3611(11) 0.1235(5) 0.076(7) Uani 0.565(17) 1 d D U P E 1 H174 H -0.0920 0.3855 0.1155 0.092 Uiso 0.565(17) 1 calc R U P E 1 N10A N -0.1611(10) 0.3492(14) 0.1112(5) 0.126(11) Uani 0.565(17) 1 d D U P E 1 C175 C -0.2046(10) 0.3427(13) 0.1298(6) 0.090(9) Uani 0.565(17) 1 d D U P E 1 H17J H -0.2370 0.3364 0.1199 0.135 Uiso 0.565(17) 1 calc R U P E 1 H17K H -0.2084 0.3746 0.1404 0.135 Uiso 0.565(17) 1 calc R U P E 1 H17L H -0.1975 0.3128 0.1415 0.135 Uiso 0.565(17) 1 calc R U P E 1 C176 C -0.1779(16) 0.3756(15) 0.0892(6) 0.122(13) Uani 0.565(17) 1 d D U P E 1 H17M H -0.2008 0.3527 0.0787 0.184 Uiso 0.565(17) 1 calc R U P E 1 H17N H -0.1476 0.3860 0.0785 0.184 Uiso 0.565(17) 1 calc R U P E 1 H17O H -0.1974 0.4069 0.0946 0.184 Uiso 0.565(17) 1 calc R U P E 1 O37B O -0.102(2) 0.2675(18) 0.1087(13) 0.24(3) Uani 0.435(17) 1 d D U P E 2 C177 C -0.1360(17) 0.2962(13) 0.0987(11) 0.148(16) Uani 0.435(17) 1 d D U P E 2 H177 H -0.1643 0.2793 0.0899 0.177 Uiso 0.435(17) 1 calc R U P E 2 N10B N -0.1368(13) 0.3482(12) 0.0990(8) 0.102(10) Uani 0.435(17) 1 d D U P E 2 C178 C -0.127(2) 0.3769(19) 0.0750(9) 0.137(19) Uani 0.435(17) 1 d D U P E 2 H17P H -0.1337 0.4143 0.0780 0.205 Uiso 0.435(17) 1 calc R U P E 2 H17Q H -0.1509 0.3642 0.0611 0.205 Uiso 0.435(17) 1 calc R U P E 2 H17R H -0.0909 0.3718 0.0694 0.205 Uiso 0.435(17) 1 calc R U P E 2 C179 C -0.158(2) 0.3815(17) 0.1171(9) 0.125(17) Uani 0.435(17) 1 d D U P E 2 H17S H -0.1304 0.4033 0.1248 0.187 Uiso 0.435(17) 1 calc R U P E 2 H17T H -0.1752 0.3613 0.1311 0.187 Uiso 0.435(17) 1 calc R U P E 2 H17U H -0.1840 0.4040 0.1083 0.187 Uiso 0.435(17) 1 calc R U P E 2 O38 O 0.1055(9) 0.6015(7) 0.0813(4) 0.179(9) Uani 1 1 d D U . F 2 C180 C 0.0933(8) 0.6414(8) 0.0681(4) 0.121(8) Uani 1 1 d D U . F 2 H180 H 0.0663 0.6380 0.0552 0.146 Uiso 1 1 calc R U . F 2 N11 N 0.1156(5) 0.6884(5) 0.0710(3) 0.088(4) Uani 1 1 d D U . F 2 C181 C 0.1595(8) 0.6933(10) 0.0896(5) 0.146(11) Uani 1 1 d D U . F 2 H18A H 0.1734 0.7292 0.0890 0.218 Uiso 1 1 calc R U . F 2 H18B H 0.1873 0.6685 0.0848 0.218 Uiso 1 1 calc R U . F 2 H18C H 0.1473 0.6857 0.1076 0.218 Uiso 1 1 calc R U . F 2 C182 C 0.1101(7) 0.7322(9) 0.0549(5) 0.149(12) Uani 1 1 d D U . F 2 H18D H 0.1360 0.7588 0.0600 0.223 Uiso 1 1 calc R U . F 2 H18E H 0.0747 0.7467 0.0570 0.223 Uiso 1 1 calc R U . F 2 H18F H 0.1156 0.7222 0.0364 0.223 Uiso 1 1 calc R U . F 2 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 O2 0.026(3) 0.050(4) 0.046(4) 0.011(3) 0.011(3) 0.002(3) O1 0.023(3) 0.042(3) 0.024(3) -0.003(2) 0.005(2) 0.005(2) Zn5 0.0316(6) 0.0476(7) 0.0566(8) 0.0166(6) 0.0021(5) -0.0102(5) Zn1 0.0366(6) 0.0411(6) 0.0304(6) -0.0061(5) -0.0019(4) 0.0055(5) Zn4 0.0290(5) 0.0476(7) 0.0262(5) -0.0050(5) 0.0033(4) 0.0007(5) Zn2 0.0285(5) 0.0432(6) 0.0251(5) -0.0053(4) -0.0027(4) 0.0006(5) Zn6 0.0296(6) 0.0351(6) 0.0544(7) 0.0048(5) 0.0026(5) 0.0014(5) Zn7 0.0263(5) 0.0306(6) 0.0418(6) 0.0037(5) 0.0059(4) -0.0019(4) Zn3 0.0305(6) 0.0590(8) 0.0309(6) 0.0035(5) -0.0022(5) -0.0083(5) Zn8 0.0582(9) 0.0544(8) 0.0704(10) 0.0191(7) 0.0266(8) 0.0173(7) O28A 0.053(7) 0.063(7) 0.063(8) -0.018(6) 0.013(5) 0.008(5) C144 0.083(13) 0.060(12) 0.072(13) -0.016(10) 0.016(10) -0.004(10) N1A 0.066(7) 0.061(8) 0.094(13) -0.017(8) 0.014(8) 0.006(6) C145 0.089(17) 0.098(18) 0.20(3) -0.05(2) 0.043(19) 0.010(16) C146 0.14(3) 0.14(2) 0.16(3) -0.03(2) -0.03(3) 0.01(3) O28B 0.053(7) 0.063(7) 0.063(8) -0.018(6) 0.013(5) 0.008(5) C244 0.083(13) 0.060(12) 0.072(13) -0.016(10) 0.016(10) -0.004(10) N1B 0.066(7) 0.061(8) 0.094(13) -0.017(8) 0.014(8) 0.006(6) C245 0.14(3) 0.14(2) 0.16(3) -0.03(2) -0.03(3) 0.01(3) C246 0.089(17) 0.098(18) 0.20(3) -0.05(2) 0.043(19) 0.010(16) O29 0.156(15) 0.151(15) 0.147(14) 0.054(12) -0.011(12) -0.009(12) C147 0.19(2) 0.064(11) 0.20(2) 0.072(13) 0.000(19) -0.009(13) N2 0.21(2) 0.102(14) 0.160(19) 0.018(14) 0.062(18) -0.005(15) C148 0.086(14) 0.20(3) 0.104(16) -0.003(17) -0.001(12) -0.001(16) C149 0.28(4) 0.11(2) 0.17(3) -0.05(2) -0.04(3) 0.05(2) O30 0.082(9) 0.126(12) 0.065(8) 0.018(8) -0.003(7) -0.034(9) C150 0.075(12) 0.149(17) 0.094(15) -0.005(13) 0.014(11) -0.030(12) N3 0.097(17) 0.162(15) 0.094(12) -0.006(12) 0.032(12) -0.028(14) C151 0.15(2) 0.14(2) 0.059(18) -0.016(17) 0.014(18) -0.025(18) C152 0.087(17) 0.20(3) 0.15(2) 0.00(2) 0.050(18) -0.046(19) O30B 0.082(9) 0.126(12) 0.065(8) 0.018(8) -0.003(7) -0.034(9) C250 0.075(12) 0.149(17) 0.094(15) -0.005(13) 0.014(11) -0.030(12) N3B 0.097(17) 0.162(15) 0.094(12) -0.006(12) 0.032(12) -0.028(14) C251 0.15(2) 0.14(2) 0.059(18) -0.016(17) 0.014(18) -0.025(18) C252 0.087(17) 0.20(3) 0.15(2) 0.00(2) 0.050(18) -0.046(19) O31 0.076(11) 0.109(12) 0.106(10) 0.025(9) 0.005(11) 0.029(11) C153 0.134(17) 0.134(16) 0.109(15) 0.023(13) -0.003(15) 0.046(15) N4 0.124(14) 0.130(18) 0.131(18) 0.002(14) -0.028(14) 0.049(14) C154 0.11(2) 0.24(3) 0.096(18) 0.02(2) 0.045(16) 0.04(2) C155 0.075(16) 0.13(2) 0.16(3) 0.00(2) -0.026(16) 0.028(15) O31B 0.076(11) 0.109(12) 0.106(10) 0.025(9) 0.005(11) 0.029(11) C253 0.134(17) 0.134(16) 0.109(15) 0.023(13) -0.003(15) 0.046(15) N4B 0.124(14) 0.130(18) 0.131(18) 0.002(14) -0.028(14) 0.049(14) C254 0.11(2) 0.24(3) 0.096(18) 0.02(2) 0.045(16) 0.04(2) C255 0.075(16) 0.13(2) 0.16(3) 0.00(2) -0.026(16) 0.028(15) C21 0.029(5) 0.041(6) 0.150(13) -0.012(7) -0.001(7) 0.000(4) O3 0.076(7) 0.045(5) 0.285(19) 0.002(8) 0.061(10) -0.002(5) O4 0.058(5) 0.045(4) 0.072(5) -0.013(4) -0.035(4) 0.013(4) C22 0.046(7) 0.045(7) 0.199(18) -0.006(9) 0.026(9) 0.000(5) O5 0.128(11) 0.047(6) 0.37(3) -0.005(11) 0.139(15) -0.002(7) O6 0.076(6) 0.034(4) 0.100(7) -0.002(4) 0.032(5) 0.002(4) C1 0.060(7) 0.030(5) 0.136(13) -0.033(7) 0.005(8) -0.005(5) C2 0.051(7) 0.042(7) 0.23(2) -0.021(10) 0.013(10) 0.006(5) C3 0.044(7) 0.048(7) 0.25(2) -0.045(11) 0.017(10) -0.017(6) C4 0.055(7) 0.033(6) 0.158(14) -0.018(7) 0.006(8) -0.010(5) C5 0.046(6) 0.044(5) 0.061(7) -0.013(5) -0.003(5) 0.004(4) C6 0.047(6) 0.040(5) 0.073(7) -0.009(5) -0.004(5) -0.013(4) C7 0.063(6) 0.029(4) 0.042(5) 0.004(4) -0.010(5) -0.006(4) C8 0.048(5) 0.028(4) 0.053(6) -0.004(4) -0.006(4) -0.006(4) C9 0.067(7) 0.023(4) 0.055(6) -0.008(4) 0.011(5) 0.004(4) C10 0.056(6) 0.031(5) 0.049(6) -0.008(4) -0.013(5) 0.012(4) C11 0.058(6) 0.026(5) 0.086(8) -0.028(5) -0.018(6) 0.011(4) C12 0.063(8) 0.075(9) 0.078(9) -0.035(7) -0.010(7) 0.004(6) C13 0.073(8) 0.069(8) 0.051(7) -0.009(6) -0.004(6) 0.021(6) C14 0.072(8) 0.054(7) 0.059(7) -0.006(5) -0.002(6) 0.010(6) C15 0.042(5) 0.045(6) 0.069(7) -0.005(5) -0.003(5) 0.015(4) C16 0.063(7) 0.039(5) 0.064(7) -0.001(5) -0.014(6) -0.013(5) C17 0.058(7) 0.065(7) 0.055(7) -0.001(6) -0.022(5) -0.004(6) C18 0.061(8) 0.100(10) 0.046(6) 0.008(6) 0.009(5) -0.011(7) C19 0.074(8) 0.062(7) 0.057(7) -0.025(6) 0.002(6) 0.006(6) C20 0.055(7) 0.061(7) 0.075(8) -0.010(6) -0.007(6) 0.010(5) C43 0.034(5) 0.080(8) 0.043(6) -0.013(5) 0.012(4) -0.009(5) O7 0.054(5) 0.078(6) 0.140(9) -0.061(7) 0.036(6) -0.035(5) O8 0.033(3) 0.078(5) 0.045(4) 0.006(4) 0.004(3) -0.001(3) C44 0.054(7) 0.127(13) 0.061(8) -0.014(8) 0.019(6) -0.006(8) O9 0.046(6) 0.36(3) 0.149(13) -0.117(16) 0.015(7) -0.062(11) O10 0.037(4) 0.064(5) 0.139(9) 0.000(6) 0.018(5) -0.007(4) C23 0.029(5) 0.081(8) 0.037(5) -0.003(5) 0.003(4) -0.002(5) C24 0.029(5) 0.083(8) 0.056(6) -0.013(6) 0.015(4) -0.005(5) C25 0.037(5) 0.100(10) 0.061(7) -0.030(7) -0.004(5) -0.006(6) C26 0.048(6) 0.090(9) 0.048(6) 0.009(6) 0.008(5) -0.009(6) C27 0.045(5) 0.049(6) 0.067(7) -0.003(5) 0.017(5) -0.007(5) C28 0.036(5) 0.052(6) 0.039(5) 0.000(4) 0.004(4) -0.016(4) C29 0.046(5) 0.044(5) 0.046(5) -0.003(4) 0.019(4) 0.001(4) C30 0.043(5) 0.052(6) 0.045(6) 0.001(5) -0.002(4) -0.003(4) C31 0.068(7) 0.038(5) 0.051(6) -0.001(5) 0.012(5) 0.002(5) C32 0.071(7) 0.032(5) 0.040(5) -0.004(4) -0.008(5) 0.013(4) C33 0.082(8) 0.044(6) 0.050(6) -0.015(5) -0.010(6) -0.001(5) C34 0.088(10) 0.034(6) 0.085(9) 0.003(6) -0.014(8) 0.011(6) C35 0.116(12) 0.036(6) 0.068(8) 0.003(5) 0.015(8) 0.021(7) C36 0.081(8) 0.046(6) 0.064(7) -0.007(5) 0.027(6) 0.013(6) C37 0.056(6) 0.063(7) 0.028(5) 0.006(4) 0.011(4) 0.009(5) C38 0.072(7) 0.041(5) 0.044(6) -0.002(4) -0.007(5) 0.003(5) C39 0.098(10) 0.044(6) 0.056(7) -0.005(5) -0.009(7) 0.009(6) C40 0.082(9) 0.049(7) 0.087(9) -0.024(6) -0.035(8) 0.027(6) C41 0.084(10) 0.074(9) 0.080(9) -0.006(7) 0.018(8) 0.033(8) C42 0.062(7) 0.046(6) 0.061(7) 0.004(5) 0.014(5) 0.010(5) C65 0.062(6) 0.040(5) 0.041(5) 0.007(4) -0.011(5) 0.000(5) O11 0.052(4) 0.074(5) 0.030(3) -0.011(3) -0.005(3) -0.004(4) O12 0.210(15) 0.070(6) 0.068(6) -0.008(5) -0.081(8) 0.040(8) C66 0.069(7) 0.077(8) 0.028(5) 0.002(5) -0.005(5) 0.023(6) O13 0.067(5) 0.058(4) 0.030(3) -0.004(3) -0.005(3) 0.016(4) O14 0.138(11) 0.28(2) 0.032(4) -0.027(8) 0.023(6) -0.116(13) C45 0.052(6) 0.044(5) 0.040(5) 0.000(4) -0.007(4) -0.001(4) C46 0.059(6) 0.056(6) 0.029(5) -0.005(4) -0.009(4) 0.007(5) C47 0.068(7) 0.060(7) 0.032(5) 0.003(4) -0.016(5) 0.018(5) C48 0.060(6) 0.062(7) 0.029(5) 0.001(4) 0.001(4) 0.009(5) C49 0.053(6) 0.046(5) 0.044(5) -0.001(4) 0.007(4) -0.001(4) C50 0.060(6) 0.049(5) 0.031(4) 0.000(4) -0.018(4) -0.003(5) C51 0.052(5) 0.052(6) 0.031(4) 0.018(4) 0.008(4) -0.007(4) C52 0.074(7) 0.048(6) 0.038(5) -0.001(4) -0.012(5) -0.018(5) C53 0.053(6) 0.054(6) 0.055(7) 0.000(5) 0.020(5) -0.003(5) C54 0.077(8) 0.058(7) 0.054(7) -0.012(6) 0.010(6) -0.015(6) C55 0.135(14) 0.060(8) 0.058(8) 0.008(6) 0.008(8) -0.012(8) C56 0.142(17) 0.085(12) 0.107(14) 0.007(11) 0.006(13) -0.025(12) C57 0.21(2) 0.106(14) 0.134(18) 0.035(13) -0.060(17) -0.105(16) C58 0.095(11) 0.084(10) 0.078(10) 0.028(8) 0.024(8) -0.023(9) C59 0.033(5) 0.068(7) 0.043(5) 0.001(5) 0.004(4) 0.001(5) C60 0.074(8) 0.047(6) 0.058(7) -0.007(5) -0.028(6) -0.001(5) C61 0.082(9) 0.046(6) 0.080(9) -0.008(6) -0.037(7) 0.020(6) C62 0.072(9) 0.109(12) 0.096(11) -0.011(10) -0.034(9) 0.022(9) C63 0.087(11) 0.085(11) 0.102(12) 0.002(9) -0.025(9) 0.028(9) C64 0.074(8) 0.084(9) 0.055(7) 0.003(6) 0.010(6) 0.018(7) C87 0.068(7) 0.033(5) 0.071(8) -0.004(5) -0.010(6) 0.002(5) O15 0.090(6) 0.035(4) 0.050(4) -0.006(3) -0.016(4) 0.009(4) O16 0.061(5) 0.057(5) 0.093(6) -0.032(4) -0.027(5) 0.007(4) C88 0.067(7) 0.031(5) 0.051(6) -0.007(4) -0.021(5) 0.004(4) O17 0.090(6) 0.032(4) 0.080(6) 0.006(4) -0.019(5) 0.003(4) O18 0.067(5) 0.039(4) 0.069(5) 0.001(4) -0.002(4) 0.005(4) C67 0.082(8) 0.035(6) 0.064(7) -0.009(5) -0.010(6) 0.011(5) C68 0.061(7) 0.044(6) 0.074(8) -0.008(5) -0.015(6) 0.009(5) C69 0.098(11) 0.065(8) 0.095(11) 0.003(7) -0.055(9) 0.001(8) C70 0.118(12) 0.046(7) 0.084(10) -0.004(6) -0.031(9) 0.029(7) C71 0.074(8) 0.063(7) 0.055(7) 0.001(6) 0.001(6) 0.004(6) C72 0.065(7) 0.052(6) 0.055(6) -0.018(5) -0.016(6) 0.018(5) C73 0.048(6) 0.062(7) 0.056(7) 0.012(5) -0.005(5) 0.013(5) C74 0.065(7) 0.060(7) 0.065(7) -0.013(6) -0.004(6) 0.001(6) C75 0.089(9) 0.054(6) 0.036(5) 0.015(5) -0.001(6) -0.001(6) C76 0.081(9) 0.046(6) 0.077(8) -0.009(6) -0.013(7) -0.004(6) C77 0.096(11) 0.072(9) 0.087(11) -0.006(8) -0.002(9) -0.007(8) C78 0.142(18) 0.105(14) 0.117(15) -0.008(13) 0.027(14) 0.010(13) C79 0.112(14) 0.115(14) 0.081(11) 0.004(10) 0.008(10) 0.015(12) C80 0.094(11) 0.077(9) 0.070(9) 0.013(8) 0.007(8) -0.004(8) C81 0.051(6) 0.093(9) 0.045(6) 0.010(6) -0.005(5) 0.013(6) C82 0.067(8) 0.087(9) 0.052(7) -0.019(6) -0.011(6) 0.021(7) C83 0.067(8) 0.119(13) 0.057(8) -0.019(8) -0.017(6) 0.035(8) C84 0.078(10) 0.163(18) 0.067(10) -0.036(11) 0.005(8) 0.024(11) C85 0.082(10) 0.131(15) 0.066(9) 0.006(10) 0.004(8) 0.022(10) C86 0.069(8) 0.105(11) 0.055(8) -0.005(7) -0.012(6) 0.026(8) C109 0.030(5) 0.072(7) 0.048(6) -0.007(5) 0.006(4) 0.017(5) O19 0.026(3) 0.081(6) 0.079(6) 0.001(5) -0.003(3) 0.000(3) O20 0.033(3) 0.080(5) 0.059(5) 0.003(4) -0.003(3) 0.016(4) C110 0.029(5) 0.087(8) 0.061(7) 0.020(6) -0.005(5) 0.020(5) O21 0.018(3) 0.099(6) 0.078(6) 0.036(5) 0.005(3) 0.021(3) O22 0.033(4) 0.091(7) 0.102(7) 0.029(6) 0.006(4) -0.009(4) C89 0.024(5) 0.095(9) 0.064(7) -0.004(7) -0.012(4) 0.007(5) C90 0.038(6) 0.097(10) 0.071(8) 0.005(7) -0.002(5) 0.002(6) C91 0.033(5) 0.115(11) 0.075(8) 0.050(8) -0.014(5) -0.015(6) C92 0.022(4) 0.095(9) 0.064(7) 0.036(7) -0.005(4) 0.014(5) C93 0.037(5) 0.056(6) 0.046(5) -0.001(5) -0.005(4) 0.003(4) C94 0.042(6) 0.079(8) 0.055(7) 0.012(6) -0.008(5) 0.020(5) C95 0.044(6) 0.096(10) 0.056(7) 0.021(7) -0.001(5) 0.015(6) C96 0.066(8) 0.118(12) 0.043(6) 0.022(7) 0.009(6) 0.043(8) C97 0.049(6) 0.095(10) 0.060(7) 0.002(7) 0.001(5) 0.012(7) C98 0.057(7) 0.134(13) 0.048(7) 0.009(8) 0.011(6) 0.019(8) C99 0.087(11) 0.153(17) 0.058(8) 0.005(10) 0.014(8) -0.004(11) C100 0.102(13) 0.150(17) 0.065(10) -0.009(10) 0.009(9) -0.019(12) C101 0.098(12) 0.135(15) 0.058(9) -0.008(9) 0.005(8) -0.030(11) C102 0.067(8) 0.133(14) 0.049(7) -0.007(8) 0.024(6) 0.026(9) C103 0.107(12) 0.107(12) 0.051(7) 0.029(8) 0.014(8) 0.008(10) C104 0.083(9) 0.105(11) 0.050(7) 0.033(7) 0.006(6) 0.037(8) C105 0.147(18) 0.156(19) 0.078(11) 0.027(12) 0.026(12) 0.082(16) C106 0.22(3) 0.14(2) 0.115(16) 0.056(15) 0.067(18) 0.072(19) C107 0.143(18) 0.099(14) 0.108(14) 0.012(12) 0.020(14) -0.006(13) C108 0.117(14) 0.115(14) 0.066(9) 0.010(9) 0.009(9) -0.033(11) C111 0.044(6) 0.090(9) 0.071(8) 0.030(7) -0.011(6) -0.028(6) O23 0.084(6) 0.134(9) 0.052(5) 0.037(5) -0.010(4) -0.065(6) O24 0.044(4) 0.079(5) 0.044(4) 0.004(4) 0.005(3) -0.027(4) C112 0.073(8) 0.089(9) 0.063(8) 0.039(7) -0.008(6) -0.035(7) C113 0.097(11) 0.109(12) 0.071(8) 0.040(8) -0.032(8) -0.069(10) C114 0.056(6) 0.066(7) 0.041(5) -0.001(5) -0.011(5) -0.022(5) C115 0.048(6) 0.064(7) 0.045(6) -0.006(5) -0.004(5) -0.014(5) C116 0.042(5) 0.034(4) 0.042(5) 0.010(4) -0.017(4) -0.018(4) C117 0.054(6) 0.023(4) 0.051(6) 0.010(4) -0.021(5) -0.013(4) C118 0.035(5) 0.062(6) 0.046(6) -0.001(5) 0.003(4) -0.015(4) C119 0.032(5) 0.068(7) 0.061(7) -0.001(5) -0.009(5) 0.001(5) C120 0.067(7) 0.043(6) 0.081(9) -0.016(6) 0.000(6) 0.009(5) C121 0.074(8) 0.063(7) 0.065(8) -0.015(6) -0.008(6) 0.024(6) C122 0.091(12) 0.091(15) 0.059(8) 0.000(9) 0.017(8) -0.004(12) O26A 0.075(10) 0.087(14) 0.063(6) -0.007(10) 0.015(8) -0.009(10) O27A 0.065(9) 0.048(9) 0.049(6) -0.002(7) 0.003(6) -0.004(6) C123 0.150(17) 0.111(16) 0.072(10) 0.000(11) 0.009(12) 0.031(14) C124 0.16(2) 0.073(13) 0.063(11) 0.000(11) 0.022(13) 0.022(13) C125 0.177(19) 0.142(18) 0.089(13) 0.002(14) 0.048(15) 0.038(15) C126 0.170(17) 0.124(16) 0.117(13) -0.013(13) 0.052(14) 0.041(14) C127 0.142(19) 0.183(18) 0.120(16) -0.018(16) 0.064(17) 0.040(18) C128 0.079(17) 0.18(2) 0.15(2) -0.015(19) 0.070(17) 0.017(18) C129 0.164(17) 0.099(17) 0.118(17) -0.030(16) 0.017(15) 0.020(16) C130 0.146(19) 0.082(18) 0.112(18) -0.004(15) -0.030(15) 0.009(15) C131 0.14(2) 0.18(2) 0.148(19) -0.011(19) 0.08(2) 0.03(2) C132 0.15(2) 0.10(2) 0.14(3) -0.015(19) -0.03(2) 0.015(19) C133 0.091(12) 0.091(15) 0.059(8) 0.000(9) 0.017(8) -0.004(12) O26B 0.075(10) 0.087(14) 0.063(6) -0.007(10) 0.015(8) -0.009(10) O27B 0.065(9) 0.048(9) 0.049(6) -0.002(7) 0.003(6) -0.004(6) C134 0.150(17) 0.111(16) 0.072(10) 0.000(11) 0.009(12) 0.031(14) C135 0.16(2) 0.073(13) 0.063(11) 0.000(11) 0.022(13) 0.022(13) C136 0.177(19) 0.142(18) 0.089(13) 0.002(14) 0.048(15) 0.038(15) C137 0.170(17) 0.124(16) 0.117(13) -0.013(13) 0.052(14) 0.041(14) C138 0.164(17) 0.099(17) 0.118(17) -0.030(16) 0.017(15) 0.020(16) C139 0.146(19) 0.082(18) 0.112(18) -0.004(15) -0.030(15) 0.009(15) C140 0.142(19) 0.183(18) 0.120(16) -0.018(16) 0.064(17) 0.040(18) C141 0.14(2) 0.18(2) 0.148(19) -0.011(19) 0.08(2) 0.03(2) C142 0.15(2) 0.10(2) 0.14(3) -0.015(19) -0.03(2) 0.015(19) C143 0.079(17) 0.18(2) 0.15(2) -0.015(19) 0.070(17) 0.017(18) O33A 0.23(3) 0.17(2) 0.128(19) 0.069(18) -0.05(2) -0.04(2) C159 0.148(13) 0.144(13) 0.144(13) 0.005(7) -0.001(7) -0.005(7) N6A 0.18(2) 0.129(19) 0.103(16) 0.009(15) -0.022(16) -0.039(17) C160 0.165(16) 0.161(15) 0.144(15) 0.009(12) -0.001(12) -0.007(12) C161 0.165(16) 0.161(15) 0.144(15) 0.009(12) -0.001(12) -0.007(12) O33B 0.23(3) 0.17(2) 0.128(19) 0.069(18) -0.05(2) -0.04(2) C162 0.19(4) 0.14(3) 0.06(2) 0.00(2) 0.04(2) -0.04(3) N6B 0.18(2) 0.129(19) 0.103(16) 0.009(15) -0.022(16) -0.039(17) C163 0.148(13) 0.144(13) 0.144(13) 0.005(7) -0.001(7) -0.005(7) C164 0.165(16) 0.161(15) 0.144(15) 0.009(12) -0.001(12) -0.007(12) O37A 0.091(15) 0.117(18) 0.109(17) 0.019(14) -0.037(13) -0.018(13) C174 0.047(12) 0.092(17) 0.090(17) -0.009(14) -0.027(12) -0.002(11) N10A 0.10(2) 0.15(2) 0.13(2) -0.04(2) -0.040(18) -0.02(2) C175 0.065(16) 0.09(2) 0.11(2) 0.003(17) 0.009(15) -0.027(14) C176 0.15(3) 0.10(2) 0.11(3) 0.00(2) -0.03(2) 0.03(2) O37B 0.25(5) 0.16(4) 0.32(6) 0.19(4) 0.04(5) 0.06(4) C177 0.10(3) 0.16(3) 0.18(3) -0.01(3) -0.05(3) -0.06(3) N10B 0.062(17) 0.12(2) 0.13(2) -0.01(2) 0.006(17) -0.026(17) C178 0.11(3) 0.12(4) 0.18(5) 0.00(4) 0.01(4) 0.03(3) C179 0.13(3) 0.16(4) 0.09(3) 0.04(3) 0.00(3) -0.05(3) O38 0.23(2) 0.141(14) 0.164(16) 0.061(13) 0.078(16) -0.070(15) C180 0.126(16) 0.17(2) 0.067(11) -0.015(12) 0.041(11) -0.032(16) N11 0.083(9) 0.075(8) 0.108(10) 0.023(7) 0.007(8) -0.025(7) C181 0.100(15) 0.15(2) 0.19(3) 0.093(19) -0.035(16) -0.051(14) C182 0.065(10) 0.21(2) 0.17(2) 0.16(2) -0.025(11) -0.034(12) _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 O2 Zn7 1.921(6) . ? O2 Zn6 1.920(7) . ? O2 Zn8 1.946(7) . ? O2 Zn5 1.961(7) . ? O1 Zn3 1.916(6) 6 ? O1 Zn2 1.919(6) 6_545 ? O1 Zn4 1.924(5) 1_655 ? O1 Zn1 1.968(6) 6 ? Zn5 O23 1.930(8) . ? Zn5 O10 1.950(8) . ? Zn5 O18 2.005(8) . ? Zn5 Zn7 3.0731(17) . ? Zn5 Zn6 3.1168(19) . ? Zn5 Zn8 3.129(2) . ? Zn1 O30 1.927(15) . ? Zn1 O1 1.968(6) 6_455 ? Zn1 O30B 2.01(3) . ? Zn1 O4 2.018(8) . ? Zn1 O7 2.040(8) 6 ? Zn1 O12 2.184(11) . ? Zn1 Zn2 3.1178(16) 1_565 ? Zn4 O1 1.924(5) 1_455 ? Zn4 O15 1.925(7) 6_445 ? Zn4 O8 1.949(7) . ? Zn4 O13 1.990(7) . ? Zn4 Zn2 3.0836(15) 6_445 ? Zn2 O1 1.919(6) 6_445 ? Zn2 O16 1.922(8) . ? Zn2 O11 1.964(7) . ? Zn2 O20 1.989(7) 6_445 ? Zn2 Zn3 3.0686(17) 1_545 ? Zn2 Zn4 3.0838(15) 6_545 ? Zn2 Zn1 3.1177(16) 1_545 ? Zn6 O26A 1.83(3) . ? Zn6 O26B 1.91(4) . ? Zn6 O22 1.949(8) . ? Zn6 O17 1.978(8) . ? Zn6 Zn7 3.0885(17) . ? Zn7 O6 1.906(8) . ? Zn7 O21 1.929(6) . ? Zn7 O24 1.972(8) . ? Zn3 O1 1.916(6) 6_455 ? Zn3 O3 1.918(12) . ? Zn3 O14 1.941(10) . ? Zn3 O19 1.957(7) 6_455 ? Zn3 O29 2.074(17) . ? Zn3 Zn2 3.0684(17) 1_565 ? Zn8 O5 2.026(12) . ? Zn8 O27A 2.039(14) . ? Zn8 O28A 2.044(15) . ? Zn8 O28B 2.100(16) . ? Zn8 O27B 2.13(2) . ? Zn8 O9 2.141(13) . ? Zn8 O31B 2.328(19) . ? O28A C144 1.252(19) . ? C144 N1A 1.35(2) . ? C144 H144 0.9500 . ? N1A C146 1.38(2) . ? N1A C145 1.43(2) . ? C145 H14A 0.9800 . ? C145 H14B 0.9800 . ? C145 H14C 0.9800 . ? C146 H14D 0.9800 . ? C146 H14E 0.9800 . ? C146 H14F 0.9800 . ? O28B C244 1.25(2) . ? C244 N1B 1.33(2) . ? C244 H244 0.9500 . ? N1B C246 1.36(2) . ? N1B C245 1.46(2) . ? C245 H24A 0.9800 . ? C245 H24B 0.9800 . ? C245 H24C 0.9800 . ? C246 H24D 0.9800 . ? C246 H24E 0.9800 . ? C246 H24F 0.9800 . ? O29 C147 1.276(17) . ? C147 N2 1.365(19) . ? C147 H147 0.9500 . ? N2 C149 1.36(2) . ? N2 C148 1.42(2) . ? C148 H14G 0.9800 . ? C148 H14H 0.9800 . ? C148 H14I 0.9800 . ? C149 H14J 0.9800 . ? C149 H14K 0.9800 . ? C149 H14L 0.9800 . ? O30 C150 1.233(19) . ? C150 N3 1.35(2) . ? C150 H150 0.9500 . ? N3 C152 1.35(2) . ? N3 C151 1.45(2) . ? C151 H15A 0.9800 . ? C151 H15B 0.9800 . ? C151 H15C 0.9800 . ? C152 H15D 0.9800 . ? C152 H15E 0.9800 . ? C152 H15F 0.9800 . ? O30B C250 1.24(2) . ? C250 N3B 1.34(2) . ? C250 H250 0.9500 . ? N3B C252 1.36(2) . ? N3B C251 1.45(2) . ? C251 H25A 0.9800 . ? C251 H25B 0.9800 . ? C251 H25C 0.9800 . ? C252 H25D 0.9800 . ? C252 H25E 0.9800 . ? C252 H25F 0.9800 . ? O31 C153 1.26(2) . ? C153 N4 1.34(2) . ? C153 H153 0.9500 . ? N4 C155 1.35(2) . ? N4 C154 1.43(2) . ? C154 H15G 0.9800 . ? C154 H15H 0.9800 . ? C154 H15I 0.9800 . ? C155 H15J 0.9800 . ? C155 H15K 0.9800 . ? C155 H15L 0.9800 . ? O31B C253 1.24(2) . ? C253 N4B 1.33(2) . ? C253 H253 0.9500 . ? N4B C255 1.36(2) . ? N4B C254 1.42(2) . ? C254 H25G 0.9800 . ? C254 H25H 0.9800 . ? C254 H25I 0.9800 . ? C255 H25J 0.9800 . ? C255 H25K 0.9800 . ? C255 H25L 0.9800 . ? C21 O4 1.243(14) . ? C21 O3 1.280(15) . ? C21 C1 1.488(13) . ? C22 O5 1.209(16) . ? C22 O6 1.245(13) . ? C22 C4 1.493(14) . ? C1 C2 1.393(15) . ? C1 C6 1.395(13) . ? C2 C3 1.369(16) . ? C2 H2 0.9500 . ? C3 C4 1.401(15) . ? C3 H3 0.9500 . ? C4 C5 1.399(13) . ? C5 C6 1.416(13) . ? C5 C7 1.522(12) . ? C6 C8 1.524(12) . ? C7 C15 1.506(13) . ? C7 C9 1.545(12) . ? C7 H7 1.0000 . ? C8 C16 1.495(13) . ? C8 C10 1.518(12) . ? C8 H8 1.0000 . ? C9 C14 1.305(14) . ? C9 C10 1.431(12) . ? C10 C11 1.398(12) . ? C11 C12 1.440(15) . ? C11 H11 0.9500 . ? C12 C13 1.288(16) . ? C12 H12 0.9500 . ? C13 C14 1.400(15) . ? C13 H13 0.9500 . ? C14 H14 0.9500 . ? C15 C20 1.346(13) . ? C15 C16 1.418(13) . ? C16 C17 1.395(14) . ? C17 C18 1.428(15) . ? C17 H17 0.9500 . ? C18 C19 1.344(16) . ? C18 H18 0.9500 . ? C19 C20 1.363(16) . ? C19 H19 0.9500 . ? C20 H20 0.9500 . ? C43 O8 1.262(12) . ? C43 O7 1.271(12) . ? C43 C23 1.484(11) . ? O7 Zn1 2.040(8) 6_455 ? C44 O9 1.165(15) . ? C44 O10 1.266(14) . ? C44 C26 1.498(14) . ? C23 C28 1.380(12) . ? C23 C24 1.393(13) . ? C24 C25 1.326(13) . ? C24 H24 0.9500 . ? C25 C26 1.411(14) . ? C25 H25 0.9500 . ? C26 C27 1.403(13) . ? C27 C28 1.416(12) . ? C27 C29 1.535(12) . ? C28 C30 1.545(12) . ? C29 C37 1.502(13) . ? C29 C31 1.564(13) . ? C29 H29 1.0000 . ? C30 C38 1.484(13) . ? C30 C32 1.491(12) . ? C30 H30 1.0000 . ? C31 C36 1.308(14) . ? C31 C32 1.422(14) . ? C32 C33 1.410(13) . ? C33 C34 1.424(15) . ? C33 H33 0.9500 . ? C34 C35 1.297(17) . ? C34 H34 0.9500 . ? C35 C36 1.398(16) . ? C35 H35 0.9500 . ? C36 H36 0.9500 . ? C37 C42 1.340(13) . ? C37 C38 1.414(14) . ? C38 C39 1.397(14) . ? C39 C40 1.463(15) . ? C39 H39 0.9500 . ? C40 C41 1.318(17) . ? C40 H40 0.9500 . ? C41 C42 1.389(16) . ? C41 H41 0.9500 . ? C42 H42 0.9500 . ? C65 O12 1.220(14) 1_545 ? C65 O11 1.264(12) . ? C65 C45 1.486(12) . ? O12 C65 1.220(14) 1_565 ? C66 O13 1.215(12) . ? C66 O14 1.235(16) 6_455 ? C66 C48 1.501(12) . ? O14 C66 1.235(16) 6 ? C45 C50 1.377(12) . ? C45 C46 1.420(12) . ? C46 C47 1.338(12) . ? C46 H46 0.9500 . ? C47 C48 1.372(15) 7 ? C47 H47 0.9500 . ? C48 C47 1.372(15) 7 ? C48 C49 1.402(13) . ? C49 C50 1.413(13) 7 ? C49 C51 1.526(12) . ? C50 C49 1.414(13) 7 ? C50 C52 1.528(12) . ? C51 C59 1.488(13) . ? C51 C53 1.548(13) . ? C51 H51 1.0000 . ? C52 C60 1.461(14) . ? C52 C54 1.500(13) . ? C52 H52 1.0000 . ? C53 C58 1.302(14) . ? C53 C54 1.380(18) 7 ? C54 C53 1.380(18) 7 ? C54 C55 1.401(15) . ? C55 C56 1.431(18) . ? C55 H55 0.9500 . ? C56 C57 1.285(19) . ? C56 H56 0.9500 . ? C57 C58 1.35(3) 7 ? C57 H57 0.9500 . ? C58 C57 1.35(3) 7 ? C58 H58 0.9500 . ? C59 C64 1.343(14) . ? C59 C60 1.432(16) 7 ? C60 C61 1.377(14) . ? C60 C59 1.432(16) 7 ? C61 C62 1.417(17) . ? C61 H61 0.9500 . ? C62 C63 1.342(18) . ? C62 H62 0.9500 . ? C63 C64 1.38(2) 7 ? C63 H63 0.9500 . ? C64 C63 1.38(2) 7 ? C64 H64 0.9500 . ? C87 O16 1.257(12) . ? C87 O15 1.262(12) . ? C87 C67 1.504(12) . ? O15 Zn4 1.925(7) 6_545 ? C88 O17 1.220(12) . ? C88 O18 1.261(12) . ? C88 C70 1.507(13) . ? C67 C72 1.374(13) . ? C67 C68 1.411(14) . ? C68 C69 1.338(15) . ? C68 H68 0.9500 . ? C69 C70 1.419(15) . ? C69 H69 0.9500 . ? C70 C71 1.391(15) . ? C71 C72 1.427(14) . ? C71 C73 1.519(13) . ? C72 C74 1.522(13) . ? C73 C81 1.499(14) . ? C73 C75 1.566(14) . ? C73 H73 1.0000 . ? C74 C82 1.482(15) . ? C74 C76 1.504(14) . ? C74 H74 1.0000 . ? C75 C80 1.309(16) . ? C75 C76 1.432(14) . ? C76 C77 1.388(16) . ? C77 C78 1.416(18) . ? C77 H77 0.9500 . ? C78 C79 1.302(19) . ? C78 H78 0.9500 . ? C79 C80 1.405(18) . ? C79 H79 0.9500 . ? C80 H80 0.9500 . ? C81 C86 1.364(15) . ? C81 C82 1.418(16) . ? C82 C83 1.380(15) . ? C83 C84 1.423(18) . ? C83 H83 0.9500 . ? C84 C85 1.339(19) . ? C84 H84 0.9500 . ? C85 C86 1.357(17) . ? C85 H85 0.9500 . ? C86 H86 0.9500 . ? C109 O20 1.246(12) . ? C109 O19 1.259(12) . ? C109 C89 1.492(11) . ? O19 Zn3 1.957(7) 6 ? O20 Zn2 1.989(7) 6_545 ? C110 O21 1.229(12) . ? C110 O22 1.255(12) . ? C110 C92 1.508(11) . ? C89 C94 1.387(13) . ? C89 C90 1.403(14) . ? C90 C91 1.337(14) . ? C90 H90 0.9500 . ? C91 C92 1.399(14) . ? C91 H91 0.9500 . ? C92 C93 1.397(12) . ? C93 C94 1.428(12) . ? C93 C95 1.500(13) . ? C94 C96 1.510(13) . ? C95 C103 1.509(15) . ? C95 C97 1.558(15) . ? C95 H95 1.0000 . ? C96 C104 1.474(16) . ? C96 C98 1.505(15) . ? C96 H96 1.0000 . ? C97 C102 1.293(15) . ? C97 C98 1.447(14) . ? C98 C99 1.394(17) . ? C99 C100 1.422(18) . ? C99 H99 0.9500 . ? C100 C101 1.296(19) . ? C100 H100 0.9500 . ? C101 C102 1.414(17) . ? C101 H101 0.9500 . ? C102 H102 0.9500 . ? C103 C108 1.354(16) . ? C103 C104 1.406(16) . ? C104 C105 1.362(17) . ? C105 C106 1.45(2) . ? C105 H105 0.9500 . ? C106 C107 1.35(2) . ? C106 H106 0.9500 . ? C107 C108 1.380(19) . ? C107 H107 0.9500 . ? C108 H108 0.9500 . ? C111 O24 1.193(13) . ? C111 O23 1.297(13) . ? C111 C112 1.458(17) . ? C112 C113 1.419(18) . ? C112 C114 1.429(15) . ? C113 C113 1.33(3) 7 ? C113 H113 0.9500 . ? C114 C114 1.35(2) 7 ? C114 C115 1.542(13) . ? C115 C116 1.557(15) . ? C115 C118 1.587(16) . ? C115 H115 1.0000 . ? C116 C118 1.359(14) 7 ? C116 C117 1.387(13) . ? C117 C120 1.379(15) . ? C117 H117 0.9500 . ? C118 C119 1.340(16) . ? C118 C116 1.359(14) 7 ? C119 C121 1.436(16) . ? C119 H119 0.9500 . ? C120 C121 1.390(19) 7 ? C120 H120 0.9500 . ? C121 C120 1.390(19) 7 ? C121 H121 0.9500 . ? C122 O27A 1.19(2) . ? C122 O26A 1.32(2) . ? C122 C123 1.48(2) . ? C123 C124 1.38(3) . ? C123 C125 1.42(2) . ? C125 C126 1.55(3) . ? C126 C127 1.56(3) . ? C126 C129 1.60(3) . ? C126 H126 1.0000 . ? C127 C128 1.37(3) . ? C127 C129 1.41(5) 8 ? C128 C131 1.39(2) . ? C128 C129 1.84(6) 8 ? C128 H128 0.9500 . ? C129 C130 1.33(3) . ? C129 C127 1.41(5) 8 ? C129 C131 1.80(6) 8 ? C129 C128 1.84(6) 8 ? C130 C132 1.46(3) . ? C130 C131 1.66(6) 8 ? C130 H130 0.9500 . ? C131 C132 1.32(6) 8 ? C131 C130 1.66(6) 8 ? C131 C129 1.80(6) 8 ? C131 H131 0.9500 . ? C132 C131 1.32(6) 8 ? C132 H132 0.9500 . ? C133 O27B 1.20(2) . ? C133 O26B 1.32(2) . ? C133 C134 1.48(2) . ? C134 C135 1.39(3) . ? C134 C136 1.41(3) . ? C135 C135 1.66(9) 8 ? C135 H135 0.9500 . ? C136 C137 1.55(3) . ? C136 C136 1.63(10) 8 ? C137 C140 1.58(3) . ? C137 C138 1.59(3) . ? C137 H137 1.0000 . ? C138 C140 1.14(8) 8 ? C138 C139 1.37(3) . ? C139 C142 1.390(12) . ? C139 H139 0.9500 . ? C140 C138 1.14(8) 8 ? C140 C141 1.32(3) . ? C141 C143 1.47(2) . ? C141 H141 0.9500 . ? C142 C143 1.404(13) 8 ? C142 H142 0.9500 . ? C143 C142 1.404(13) 8 ? C143 H143 0.9500 . ? O33A C159 1.27(2) . ? C159 N6A 1.34(2) . ? C159 H159 0.9500 . ? N6A C161 1.35(2) . ? N6A C160 1.45(2) . ? C160 H16A 0.9800 . ? C160 H16B 0.9800 . ? C160 H16C 0.9800 . ? C161 H16D 0.9800 . ? C161 H16E 0.9800 . ? C161 H16F 0.9800 . ? O33B C162 1.27(2) . ? C162 N6B 1.35(2) . ? C162 H162 0.9500 . ? N6B C164 1.36(2) . ? N6B C163 1.43(2) . ? C163 H16G 0.9800 . ? C163 H16H 0.9800 . ? C163 H16I 0.9800 . ? C164 H16J 0.9800 . ? C164 H16K 0.9800 . ? C164 H16L 0.9800 . ? O37A C174 1.25(2) . ? C174 N10A 1.35(2) . ? C174 H174 0.9500 . ? N10A C176 1.37(2) . ? N10A C175 1.46(2) . ? C175 H17J 0.9800 . ? C175 H17K 0.9800 . ? C175 H17L 0.9800 . ? C176 H17M 0.9800 . ? C176 H17N 0.9800 . ? C176 H17O 0.9800 . ? O37B C177 1.24(2) . ? C177 N10B 1.33(2) . ? C177 H177 0.9500 . ? N10B C179 1.36(2) . ? N10B C178 1.44(2) . ? C178 H17P 0.9800 . ? C178 H17Q 0.9800 . ? C178 H17R 0.9800 . ? C179 H17S 0.9800 . ? C179 H17T 0.9800 . ? C179 H17U 0.9800 . ? O38 C180 1.255(19) . ? C180 N11 1.334(18) . ? C180 H180 0.9500 . ? N11 C182 1.390(16) . ? N11 C181 1.469(18) . ? C181 H18A 0.9800 . ? C181 H18B 0.9800 . ? C181 H18C 0.9800 . ? C182 H18D 0.9800 . ? C182 H18E 0.9800 . ? C182 H18F 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 Zn7 O2 Zn6 107.1(3) . . ? Zn7 O2 Zn8 113.4(3) . . ? Zn6 O2 Zn8 117.5(3) . . ? Zn7 O2 Zn5 104.7(3) . . ? Zn6 O2 Zn5 106.9(3) . . ? Zn8 O2 Zn5 106.4(3) . . ? Zn3 O1 Zn2 106.3(3) 6 6_545 ? Zn3 O1 Zn4 110.9(3) 6 1_655 ? Zn2 O1 Zn4 106.7(3) 6_545 1_655 ? Zn3 O1 Zn1 112.6(3) 6 6 ? Zn2 O1 Zn1 106.7(3) 6_545 6 ? Zn4 O1 Zn1 113.2(3) 1_655 6 ? O23 Zn5 O10 98.6(5) . . ? O23 Zn5 O2 115.3(3) . . ? O10 Zn5 O2 126.2(4) . . ? O23 Zn5 O18 101.0(5) . . ? O10 Zn5 O18 104.8(4) . . ? O2 Zn5 O18 107.8(3) . . ? O23 Zn5 Zn7 79.3(3) . . ? O10 Zn5 Zn7 147.3(3) . . ? O2 Zn5 Zn7 37.20(18) . . ? O18 Zn5 Zn7 107.6(3) . . ? O23 Zn5 Zn6 133.1(3) . . ? O10 Zn5 Zn6 128.1(4) . . ? O2 Zn5 Zn6 36.1(2) . . ? O18 Zn5 Zn6 73.3(2) . . ? Zn7 Zn5 Zn6 59.86(4) . . ? O23 Zn5 Zn8 118.4(4) . . ? O10 Zn5 Zn8 91.1(3) . . ? O2 Zn5 Zn8 36.63(19) . . ? O18 Zn5 Zn8 134.7(3) . . ? Zn7 Zn5 Zn8 62.81(5) . . ? Zn6 Zn5 Zn8 63.89(5) . . ? O30 Zn1 O1 136.0(6) . 6_455 ? O1 Zn1 O30B 149.3(12) 6_455 . ? O30 Zn1 O4 106.3(6) . . ? O1 Zn1 O4 110.3(3) 6_455 . ? O30B Zn1 O4 99.1(12) . . ? O30 Zn1 O7 103.0(6) . 6 ? O1 Zn1 O7 98.5(3) 6_455 6 ? O30B Zn1 O7 70.5(10) . 6 ? O4 Zn1 O7 93.2(4) . 6 ? O30 Zn1 O12 67.0(6) . . ? O1 Zn1 O12 90.4(4) 6_455 . ? O30B Zn1 O12 99.3(10) . . ? O4 Zn1 O12 88.3(4) . . ? O7 Zn1 O12 169.9(6) 6 . ? O30 Zn1 Zn2 102.5(6) . 1_565 ? O1 Zn1 Zn2 36.13(16) 6_455 1_565 ? O30B Zn1 Zn2 129.9(12) . 1_565 ? O4 Zn1 Zn2 122.4(2) . 1_565 ? O7 Zn1 Zn2 127.0(2) 6 1_565 ? O12 Zn1 Zn2 59.3(3) . 1_565 ? O1 Zn4 O15 114.3(3) 1_455 6_445 ? O1 Zn4 O8 112.9(3) 1_455 . ? O15 Zn4 O8 114.4(4) 6_445 . ? O1 Zn4 O13 113.0(3) 1_455 . ? O15 Zn4 O13 102.6(3) 6_445 . ? O8 Zn4 O13 98.0(3) . . ? O1 Zn4 Zn2 36.58(18) 1_455 6_445 ? O15 Zn4 Zn2 77.7(2) 6_445 6_445 ? O8 Zn4 Zn2 134.1(2) . 6_445 ? O13 Zn4 Zn2 123.4(2) . 6_445 ? O1 Zn2 O16 113.9(3) 6_445 . ? O1 Zn2 O11 125.3(3) 6_445 . ? O16 Zn2 O11 104.2(4) . . ? O1 Zn2 O20 109.2(3) 6_445 6_445 ? O16 Zn2 O20 104.0(4) . 6_445 ? O11 Zn2 O20 97.2(3) . 6_445 ? O1 Zn2 Zn3 36.84(17) 6_445 1_545 ? O16 Zn2 Zn3 126.2(3) . 1_545 ? O11 Zn2 Zn3 129.6(2) . 1_545 ? O20 Zn2 Zn3 72.5(2) 6_445 1_545 ? O1 Zn2 Zn4 36.69(17) 6_445 6_545 ? O16 Zn2 Zn4 77.2(3) . 6_545 ? O11 Zn2 Zn4 141.4(2) . 6_545 ? O20 Zn2 Zn4 120.3(2) 6_445 6_545 ? Zn3 Zn2 Zn4 61.87(4) 1_545 6_545 ? O1 Zn2 Zn1 37.20(17) 6_445 1_545 ? O16 Zn2 Zn1 127.2(3) . 1_545 ? O11 Zn2 Zn1 88.5(2) . 1_545 ? O20 Zn2 Zn1 125.3(3) 6_445 1_545 ? Zn3 Zn2 Zn1 62.98(4) 1_545 1_545 ? Zn4 Zn2 Zn1 63.18(4) 6_545 1_545 ? O26A Zn6 O2 111.3(8) . . ? O26B Zn6 O2 116.2(10) . . ? O26A Zn6 O22 111.9(8) . . ? O26B Zn6 O22 119.9(12) . . ? O2 Zn6 O22 111.7(3) . . ? O26A Zn6 O17 108.7(7) . . ? O26B Zn6 O17 93.3(11) . . ? O2 Zn6 O17 113.6(3) . . ? O22 Zn6 O17 99.0(4) . . ? O26A Zn6 Zn7 125.2(7) . . ? O26B Zn6 Zn7 138.4(10) . . ? O2 Zn6 Zn7 36.48(18) . . ? O22 Zn6 Zn7 75.3(3) . . ? O17 Zn6 Zn7 124.1(3) . . ? O26A Zn6 Zn5 129.1(7) . . ? O26B Zn6 Zn5 123.0(11) . . ? O2 Zn6 Zn5 37.0(2) . . ? O22 Zn6 Zn5 117.1(3) . . ? O17 Zn6 Zn5 76.6(3) . . ? Zn7 Zn6 Zn5 59.37(4) . . ? O6 Zn7 O2 118.1(3) . . ? O6 Zn7 O21 106.0(4) . . ? O2 Zn7 O21 114.4(3) . . ? O6 Zn7 O24 100.5(4) . . ? O2 Zn7 O24 112.5(3) . . ? O21 Zn7 O24 103.5(4) . . ? O6 Zn7 Zn5 130.7(3) . . ? O2 Zn7 Zn5 38.1(2) . . ? O21 Zn7 Zn5 122.9(3) . . ? O24 Zn7 Zn5 74.5(2) . . ? O6 Zn7 Zn6 133.1(3) . . ? O2 Zn7 Zn6 36.5(2) . . ? O21 Zn7 Zn6 77.9(2) . . ? O24 Zn7 Zn6 124.5(2) . . ? Zn5 Zn7 Zn6 60.78(4) . . ? O1 Zn3 O3 106.3(4) 6_455 . ? O1 Zn3 O14 105.0(5) 6_455 . ? O3 Zn3 O14 136.3(9) . . ? O1 Zn3 O19 119.7(3) 6_455 6_455 ? O3 Zn3 O19 94.6(5) . 6_455 ? O14 Zn3 O19 95.6(5) . 6_455 ? O1 Zn3 O29 125.5(5) 6_455 . ? O3 Zn3 O29 64.8(8) . . ? O14 Zn3 O29 72.4(9) . . ? O19 Zn3 O29 114.6(6) 6_455 . ? O1 Zn3 Zn2 36.90(17) 6_455 1_565 ? O3 Zn3 Zn2 113.8(6) . 1_565 ? O14 Zn3 Zn2 109.6(6) . 1_565 ? O19 Zn3 Zn2 82.9(3) 6_455 1_565 ? O29 Zn3 Zn2 162.4(5) . 1_565 ? O2 Zn8 O5 96.6(4) . . ? O2 Zn8 O27A 99.6(5) . . ? O5 Zn8 O27A 113.4(9) . . ? O2 Zn8 O28A 160.7(5) . . ? O5 Zn8 O28A 88.0(6) . . ? O2 Zn8 O28B 168.4(5) . . ? O5 Zn8 O28B 75.6(6) . . ? O2 Zn8 O27B 94.6(7) . . ? O5 Zn8 O27B 132.6(10) . . ? O2 Zn8 O9 93.1(5) . . ? O5 Zn8 O9 145.1(10) . . ? O27A Zn8 O9 97.8(8) . . ? O28A Zn8 O9 73.1(7) . . ? O28B Zn8 O9 98.2(7) . . ? O27B Zn8 O9 79.5(9) . . ? O2 Zn8 O31B 80.4(5) . . ? O5 Zn8 O31B 74.8(10) . . ? O9 Zn8 O31B 74.0(8) . . ? O2 Zn8 Zn5 36.9(2) . . ? O5 Zn8 Zn5 114.4(5) . . ? O27A Zn8 Zn5 116.8(4) . . ? O28A Zn8 Zn5 124.5(5) . . ? O28B Zn8 Zn5 154.4(5) . . ? O27B Zn8 Zn5 101.9(6) . . ? O9 Zn8 Zn5 59.6(4) . . ? O31B Zn8 Zn5 58.6(5) . . ? C144 O28A Zn8 126.8(17) . . ? O28A C144 N1A 121(2) . . ? O28A C144 H144 119.6 . . ? N1A C144 H144 119.6 . . ? C144 N1A C146 128(3) . . ? C144 N1A C145 119(2) . . ? C146 N1A C145 113(2) . . ? N1A C145 H14A 109.5 . . ? N1A C145 H14B 109.5 . . ? H14A C145 H14B 109.5 . . ? N1A C145 H14C 109.5 . . ? H14A C145 H14C 109.5 . . ? H14B C145 H14C 109.5 . . ? N1A C146 H14D 109.5 . . ? N1A C146 H14E 109.5 . . ? H14D C146 H14E 109.5 . . ? N1A C146 H14F 109.5 . . ? H14D C146 H14F 109.5 . . ? H14E C146 H14F 109.5 . . ? C244 O28B Zn8 116.4(16) . . ? O28B C244 N1B 126(2) . . ? O28B C244 H244 117.1 . . ? N1B C244 H244 117.1 . . ? C244 N1B C246 132(3) . . ? C244 N1B C245 115(3) . . ? C246 N1B C245 112(2) . . ? N1B C245 H24A 109.5 . . ? N1B C245 H24B 109.5 . . ? H24A C245 H24B 109.5 . . ? N1B C245 H24C 109.5 . . ? H24A C245 H24C 109.5 . . ? H24B C245 H24C 109.5 . . ? N1B C246 H24D 109.5 . . ? N1B C246 H24E 109.5 . . ? H24D C246 H24E 109.5 . . ? N1B C246 H24F 109.5 . . ? H24D C246 H24F 109.5 . . ? H24E C246 H24F 109.5 . . ? C147 O29 Zn3 127.8(16) . . ? O29 C147 N2 121(2) . . ? O29 C147 H147 119.7 . . ? N2 C147 H147 119.7 . . ? C149 N2 C147 135(2) . . ? C149 N2 C148 112(2) . . ? C147 N2 C148 113.5(18) . . ? N2 C148 H14G 109.5 . . ? N2 C148 H14H 109.5 . . ? H14G C148 H14H 109.5 . . ? N2 C148 H14I 109.5 . . ? H14G C148 H14I 109.5 . . ? H14H C148 H14I 109.5 . . ? N2 C149 H14J 109.5 . . ? N2 C149 H14K 109.5 . . ? H14J C149 H14K 109.5 . . ? N2 C149 H14L 109.5 . . ? H14J C149 H14L 109.5 . . ? H14K C149 H14L 109.5 . . ? C150 O30 Zn1 118.0(16) . . ? O30 C150 N3 124(2) . . ? O30 C150 H150 117.8 . . ? N3 C150 H150 117.8 . . ? C152 N3 C150 127(2) . . ? C152 N3 C151 114(2) . . ? C150 N3 C151 119(2) . . ? N3 C151 H15A 109.5 . . ? N3 C151 H15B 109.5 . . ? H15A C151 H15B 109.5 . . ? N3 C151 H15C 109.5 . . ? H15A C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? N3 C152 H15D 109.5 . . ? N3 C152 H15E 109.5 . . ? H15D C152 H15E 109.5 . . ? N3 C152 H15F 109.5 . . ? H15D C152 H15F 109.5 . . ? H15E C152 H15F 109.5 . . ? C250 O30B Zn1 128(3) . . ? O30B C250 N3B 129(4) . . ? O30B C250 H250 115.5 . . ? N3B C250 H250 115.5 . . ? C250 N3B C252 129(3) . . ? C250 N3B C251 118(3) . . ? C252 N3B C251 113(3) . . ? N3B C251 H25A 109.5 . . ? N3B C251 H25B 109.5 . . ? H25A C251 H25B 109.5 . . ? N3B C251 H25C 109.5 . . ? H25A C251 H25C 109.5 . . ? H25B C251 H25C 109.5 . . ? N3B C252 H25D 109.5 . . ? N3B C252 H25E 109.5 . . ? H25D C252 H25E 109.5 . . ? N3B C252 H25F 109.5 . . ? H25D C252 H25F 109.5 . . ? H25E C252 H25F 109.5 . . ? O31 C153 N4 123(3) . . ? O31 C153 H153 118.7 . . ? N4 C153 H153 118.7 . . ? C153 N4 C155 126(3) . . ? C153 N4 C154 120(3) . . ? C155 N4 C154 114(3) . . ? N4 C154 H15G 109.5 . . ? N4 C154 H15H 109.5 . . ? H15G C154 H15H 109.5 . . ? N4 C154 H15I 109.5 . . ? H15G C154 H15I 109.5 . . ? H15H C154 H15I 109.5 . . ? N4 C155 H15J 109.5 . . ? N4 C155 H15K 109.5 . . ? H15J C155 H15K 109.5 . . ? N4 C155 H15L 109.5 . . ? H15J C155 H15L 109.5 . . ? H15K C155 H15L 109.5 . . ? C253 O31B Zn8 117.4(18) . . ? O31B C253 N4B 130(3) . . ? O31B C253 H253 115.1 . . ? N4B C253 H253 115.1 . . ? C253 N4B C255 128(2) . . ? C253 N4B C254 120(2) . . ? C255 N4B C254 111(2) . . ? N4B C254 H25G 109.5 . . ? N4B C254 H25H 109.5 . . ? H25G C254 H25H 109.5 . . ? N4B C254 H25I 109.5 . . ? H25G C254 H25I 109.5 . . ? H25H C254 H25I 109.5 . . ? N4B C255 H25J 109.5 . . ? N4B C255 H25K 109.5 . . ? H25J C255 H25K 109.5 . . ? N4B C255 H25L 109.5 . . ? H25J C255 H25L 109.5 . . ? H25K C255 H25L 109.5 . . ? O4 C21 O3 124.3(11) . . ? O4 C21 C1 121.2(11) . . ? O3 C21 C1 114.4(11) . . ? C21 O3 Zn3 134.3(9) . . ? C21 O4 Zn1 126.2(7) . . ? O5 C22 O6 123.9(12) . . ? O5 C22 C4 120.0(12) . . ? O6 C22 C4 116.1(12) . . ? C22 O5 Zn8 144.8(13) . . ? C22 O6 Zn7 120.2(8) . . ? C2 C1 C6 118.1(9) . . ? C2 C1 C21 118.5(10) . . ? C6 C1 C21 123.3(9) . . ? C3 C2 C1 121.2(12) . . ? C3 C2 H2 119.4 . . ? C1 C2 H2 119.4 . . ? C2 C3 C4 120.7(12) . . ? C2 C3 H3 119.6 . . ? C4 C3 H3 119.6 . . ? C3 C4 C5 119.7(10) . . ? C3 C4 C22 117.8(10) . . ? C5 C4 C22 122.5(10) . . ? C4 C5 C6 118.1(9) . . ? C4 C5 C7 128.5(9) . . ? C6 C5 C7 113.3(8) . . ? C1 C6 C5 121.3(9) . . ? C1 C6 C8 125.9(9) . . ? C5 C6 C8 111.9(8) . . ? C15 C7 C5 105.6(8) . . ? C15 C7 C9 106.8(8) . . ? C5 C7 C9 106.4(8) . . ? C15 C7 H7 112.5 . . ? C5 C7 H7 112.5 . . ? C9 C7 H7 112.5 . . ? C16 C8 C10 106.1(8) . . ? C16 C8 C6 104.7(8) . . ? C10 C8 C6 107.7(9) . . ? C16 C8 H8 112.6 . . ? C10 C8 H8 112.6 . . ? C6 C8 H8 112.6 . . ? C14 C9 C10 119.6(9) . . ? C14 C9 C7 129.7(9) . . ? C10 C9 C7 110.7(8) . . ? C11 C10 C9 121.9(9) . . ? C11 C10 C8 124.5(8) . . ? C9 C10 C8 113.6(8) . . ? C10 C11 C12 113.3(9) . . ? C10 C11 H11 123.3 . . ? C12 C11 H11 123.3 . . ? C13 C12 C11 123.4(11) . . ? C13 C12 H12 118.3 . . ? C11 C12 H12 118.3 . . ? C12 C13 C14 121.6(12) . . ? C12 C13 H13 119.2 . . ? C14 C13 H13 119.2 . . ? C9 C14 C13 119.9(11) . . ? C9 C14 H14 120.0 . . ? C13 C14 H14 120.0 . . ? C20 C15 C16 120.9(11) . . ? C20 C15 C7 127.0(10) . . ? C16 C15 C7 112.0(8) . . ? C17 C16 C15 118.5(10) . . ? C17 C16 C8 127.7(9) . . ? C15 C16 C8 113.8(9) . . ? C16 C17 C18 118.3(11) . . ? C16 C17 H17 120.9 . . ? C18 C17 H17 120.9 . . ? C19 C18 C17 120.1(11) . . ? C19 C18 H18 119.9 . . ? C17 C18 H18 119.9 . . ? C18 C19 C20 121.7(11) . . ? C18 C19 H19 119.1 . . ? C20 C19 H19 119.1 . . ? C15 C20 C19 120.3(12) . . ? C15 C20 H20 119.9 . . ? C19 C20 H20 119.9 . . ? O8 C43 O7 127.0(9) . . ? O8 C43 C23 117.0(9) . . ? O7 C43 C23 115.7(9) . . ? C43 O7 Zn1 134.9(7) . 6_455 ? C43 O8 Zn4 122.7(7) . . ? O9 C44 O10 122.0(13) . . ? O9 C44 C26 121.5(12) . . ? O10 C44 C26 116.3(12) . . ? C44 O9 Zn8 147.7(14) . . ? C44 O10 Zn5 112.6(9) . . ? C28 C23 C24 117.2(8) . . ? C28 C23 C43 123.1(8) . . ? C24 C23 C43 119.7(8) . . ? C25 C24 C23 123.9(10) . . ? C25 C24 H24 118.1 . . ? C23 C24 H24 118.1 . . ? C24 C25 C26 120.4(10) . . ? C24 C25 H25 119.8 . . ? C26 C25 H25 119.8 . . ? C27 C26 C25 117.9(9) . . ? C27 C26 C44 124.3(10) . . ? C25 C26 C44 117.5(10) . . ? C26 C27 C28 119.6(9) . . ? C26 C27 C29 127.6(8) . . ? C28 C27 C29 112.8(8) . . ? C23 C28 C27 120.8(8) . . ? C23 C28 C30 127.6(8) . . ? C27 C28 C30 111.1(8) . . ? C37 C29 C27 105.6(8) . . ? C37 C29 C31 106.5(8) . . ? C27 C29 C31 105.4(8) . . ? C37 C29 H29 112.9 . . ? C27 C29 H29 112.9 . . ? C31 C29 H29 112.9 . . ? C38 C30 C32 107.0(8) . . ? C38 C30 C28 105.4(8) . . ? C32 C30 C28 109.0(8) . . ? C38 C30 H30 111.7 . . ? C32 C30 H30 111.7 . . ? C28 C30 H30 111.7 . . ? C36 C31 C32 119.1(10) . . ? C36 C31 C29 130.1(10) . . ? C32 C31 C29 110.5(8) . . ? C33 C32 C31 121.1(9) . . ? C33 C32 C30 125.2(10) . . ? C31 C32 C30 113.6(8) . . ? C32 C33 C34 114.1(11) . . ? C32 C33 H33 123.0 . . ? C34 C33 H33 123.0 . . ? C35 C34 C33 124.0(12) . . ? C35 C34 H34 118.0 . . ? C33 C34 H34 118.0 . . ? C34 C35 C36 119.9(12) . . ? C34 C35 H35 120.1 . . ? C36 C35 H35 120.1 . . ? C31 C36 C35 121.6(12) . . ? C31 C36 H36 119.2 . . ? C35 C36 H36 119.2 . . ? C42 C37 C38 120.8(10) . . ? C42 C37 C29 125.4(10) . . ? C38 C37 C29 113.6(8) . . ? C39 C38 C37 119.2(10) . . ? C39 C38 C30 128.8(10) . . ? C37 C38 C30 112.0(8) . . ? C38 C39 C40 118.4(12) . . ? C38 C39 H39 120.8 . . ? C40 C39 H39 120.8 . . ? C41 C40 C39 117.6(11) . . ? C41 C40 H40 121.2 . . ? C39 C40 H40 121.2 . . ? C40 C41 C42 124.5(12) . . ? C40 C41 H41 117.8 . . ? C42 C41 H41 117.8 . . ? C37 C42 C41 119.1(11) . . ? C37 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? O12 C65 O11 119.7(10) 1_545 . ? O12 C65 C45 120.8(10) 1_545 . ? O11 C65 C45 118.9(9) . . ? C65 O11 Zn2 113.1(7) . . ? C65 O12 Zn1 133.7(10) 1_565 . ? O13 C66 O14 126.6(10) . 6_455 ? O13 C66 C48 117.3(10) . . ? O14 C66 C48 116.0(10) 6_455 . ? C66 O13 Zn4 123.4(7) . . ? C66 O14 Zn3 135.9(9) 6 . ? C50 C45 C46 118.7(8) . . ? C50 C45 C65 125.1(8) . . ? C46 C45 C65 116.2(8) . . ? C47 C46 C45 119.6(10) . . ? C47 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C46 C47 C48 122.7(10) . 7 ? C46 C47 H47 118.7 . . ? C48 C47 H47 118.7 7 . ? C47 C48 C49 119.0(9) 7 . ? C47 C48 C66 117.8(9) 7 . ? C49 C48 C66 122.1(9) . . ? C48 C49 C50 118.6(9) . 7 ? C48 C49 C51 128.9(9) . . ? C50 C49 C51 112.4(8) 7 . ? C45 C50 C49 120.7(8) . 7 ? C45 C50 C52 128.5(8) . . ? C49 C50 C52 110.8(8) 7 . ? C59 C51 C49 104.6(7) . . ? C59 C51 C53 106.8(8) . . ? C49 C51 C53 106.9(8) . . ? C59 C51 H51 112.7 . . ? C49 C51 H51 112.7 . . ? C53 C51 H51 112.7 . . ? C60 C52 C54 106.8(9) . . ? C60 C52 C50 107.8(9) . . ? C54 C52 C50 108.0(9) . . ? C60 C52 H52 111.3 . . ? C54 C52 H52 111.3 . . ? C50 C52 H52 111.3 . . ? C58 C53 C54 117.7(13) . 7 ? C58 C53 C51 130.5(12) . . ? C54 C53 C51 111.3(8) 7 . ? C53 C54 C55 120.9(11) 7 . ? C53 C54 C52 113.4(10) 7 . ? C55 C54 C52 125.4(12) . . ? C54 C55 C56 112.4(13) . . ? C54 C55 H55 123.8 . . ? C56 C55 H55 123.8 . . ? C57 C56 C55 126.3(17) . . ? C57 C56 H56 116.9 . . ? C55 C56 H56 116.9 . . ? C56 C57 C58 113.5(19) . 7 ? C56 C57 H57 123.2 . . ? C58 C57 H57 123.2 7 . ? C53 C58 C57 125.2(16) . 7 ? C53 C58 H58 117.4 . . ? C57 C58 H58 117.4 7 . ? C64 C59 C60 120.0(11) . 7 ? C64 C59 C51 126.5(10) . . ? C60 C59 C51 113.1(9) 7 . ? C61 C60 C59 119.4(11) . 7 ? C61 C60 C52 129.6(11) . . ? C59 C60 C52 110.9(9) 7 . ? C60 C61 C62 117.3(12) . . ? C60 C61 H61 121.4 . . ? C62 C61 H61 121.4 . . ? C63 C62 C61 121.4(14) . . ? C63 C62 H62 119.3 . . ? C61 C62 H62 119.3 . . ? C62 C63 C64 119.8(15) . 7 ? C62 C63 H63 120.1 . . ? C64 C63 H63 120.1 7 . ? C59 C64 C63 120.6(13) . 7 ? C59 C64 H64 119.7 . . ? C63 C64 H64 119.7 7 . ? O16 C87 O15 126.5(9) . . ? O16 C87 C67 115.0(9) . . ? O15 C87 C67 118.4(9) . . ? C87 O15 Zn4 128.8(7) . 6_545 ? C87 O16 Zn2 129.7(8) . . ? O17 C88 O18 125.1(9) . . ? O17 C88 C70 117.7(10) . . ? O18 C88 C70 116.9(9) . . ? C88 O17 Zn6 127.0(7) . . ? C88 O18 Zn5 124.8(7) . . ? C72 C67 C68 117.0(9) . . ? C72 C67 C87 126.2(10) . . ? C68 C67 C87 116.7(9) . . ? C69 C68 C67 124.1(11) . . ? C69 C68 H68 117.9 . . ? C67 C68 H68 117.9 . . ? C68 C69 C70 118.0(12) . . ? C68 C69 H69 121.0 . . ? C70 C69 H69 121.0 . . ? C71 C70 C69 121.3(11) . . ? C71 C70 C88 121.3(10) . . ? C69 C70 C88 117.4(11) . . ? C70 C71 C72 117.5(10) . . ? C70 C71 C73 128.8(10) . . ? C72 C71 C73 113.7(9) . . ? C67 C72 C71 121.9(10) . . ? C67 C72 C74 128.8(10) . . ? C71 C72 C74 109.3(9) . . ? C81 C73 C71 105.2(9) . . ? C81 C73 C75 107.6(9) . . ? C71 C73 C75 106.1(9) . . ? C81 C73 H73 112.5 . . ? C71 C73 H73 112.5 . . ? C75 C73 H73 112.5 . . ? C82 C74 C76 107.4(10) . . ? C82 C74 C72 107.2(10) . . ? C76 C74 C72 108.7(9) . . ? C82 C74 H74 111.2 . . ? C76 C74 H74 111.2 . . ? C72 C74 H74 111.2 . . ? C80 C75 C76 121.7(11) . . ? C80 C75 C73 129.7(11) . . ? C76 C75 C73 108.6(10) . . ? C77 C76 C75 119.8(11) . . ? C77 C76 C74 126.2(11) . . ? C75 C76 C74 114.1(10) . . ? C76 C77 C78 113.5(14) . . ? C76 C77 H77 123.2 . . ? C78 C77 H77 123.3 . . ? C79 C78 C77 126.3(18) . . ? C79 C78 H78 116.8 . . ? C77 C78 H78 116.8 . . ? C78 C79 C80 117.6(17) . . ? C78 C79 H79 121.2 . . ? C80 C79 H79 121.2 . . ? C75 C80 C79 119.8(14) . . ? C75 C80 H80 120.1 . . ? C79 C80 H80 120.1 . . ? C86 C81 C82 121.5(11) . . ? C86 C81 C73 124.8(12) . . ? C82 C81 C73 113.5(9) . . ? C83 C82 C81 116.7(12) . . ? C83 C82 C74 132.1(13) . . ? C81 C82 C74 110.9(9) . . ? C82 C83 C84 119.7(14) . . ? C82 C83 H83 120.1 . . ? C84 C83 H83 120.1 . . ? C85 C84 C83 120.4(14) . . ? C85 C84 H84 119.8 . . ? C83 C84 H84 119.8 . . ? C84 C85 C86 119.8(15) . . ? C84 C85 H85 120.1 . . ? C86 C85 H85 120.1 . . ? C85 C86 C81 119.9(14) . . ? C85 C86 H86 120.1 . . ? C81 C86 H86 120.1 . . ? O20 C109 O19 126.3(9) . . ? O20 C109 C89 116.8(10) . . ? O19 C109 C89 116.9(9) . . ? C109 O19 Zn3 122.3(7) . 6 ? C109 O20 Zn2 134.8(7) . 6_545 ? O21 C110 O22 124.4(9) . . ? O21 C110 C92 116.2(9) . . ? O22 C110 C92 119.4(9) . . ? C110 O21 Zn7 130.0(7) . . ? C110 O22 Zn6 131.9(8) . . ? C94 C89 C90 118.8(9) . . ? C94 C89 C109 122.8(9) . . ? C90 C89 C109 118.4(9) . . ? C91 C90 C89 121.0(11) . . ? C91 C90 H90 119.5 . . ? C89 C90 H90 119.5 . . ? C90 C91 C92 121.2(10) . . ? C90 C91 H91 119.4 . . ? C92 C91 H91 119.4 . . ? C93 C92 C91 120.6(8) . . ? C93 C92 C110 121.0(9) . . ? C91 C92 C110 118.4(8) . . ? C92 C93 C94 117.1(8) . . ? C92 C93 C95 129.6(9) . . ? C94 C93 C95 113.2(8) . . ? C89 C94 C93 121.2(9) . . ? C89 C94 C96 127.8(9) . . ? C93 C94 C96 110.7(9) . . ? C93 C95 C103 105.8(10) . . ? C93 C95 C97 106.7(10) . . ? C103 C95 C97 105.9(10) . . ? C93 C95 H95 112.6 . . ? C103 C95 H95 112.6 . . ? C97 C95 H95 112.6 . . ? C104 C96 C98 108.3(11) . . ? C104 C96 C94 106.6(11) . . ? C98 C96 C94 107.6(10) . . ? C104 C96 H96 111.4 . . ? C98 C96 H96 111.4 . . ? C94 C96 H96 111.4 . . ? C102 C97 C98 119.2(12) . . ? C102 C97 C95 130.4(11) . . ? C98 C97 C95 109.9(9) . . ? C99 C98 C97 119.6(11) . . ? C99 C98 C96 127.9(12) . . ? C97 C98 C96 112.5(11) . . ? C98 C99 C100 116.1(14) . . ? C98 C99 H99 122.0 . . ? C100 C99 H99 122.0 . . ? C101 C100 C99 123.4(16) . . ? C101 C100 H100 118.3 . . ? C99 C100 H100 118.3 . . ? C100 C101 C102 119.0(16) . . ? C100 C101 H101 120.5 . . ? C102 C101 H101 120.5 . . ? C97 C102 C101 122.2(13) . . ? C97 C102 H102 118.9 . . ? C101 C102 H102 118.9 . . ? C108 C103 C104 119.6(14) . . ? C108 C103 C95 126.8(14) . . ? C104 C103 C95 113.3(11) . . ? C105 C104 C103 118.2(15) . . ? C105 C104 C96 129.6(14) . . ? C103 C104 C96 112.0(11) . . ? C104 C105 C106 121.5(17) . . ? C104 C105 H105 119.2 . . ? C106 C105 H105 119.2 . . ? C107 C106 C105 117.5(18) . . ? C107 C106 H106 121.2 . . ? C105 C106 H106 121.2 . . ? C106 C107 C108 120.6(18) . . ? C106 C107 H107 119.7 . . ? C108 C107 H107 119.7 . . ? C103 C108 C107 121.9(17) . . ? C103 C108 H108 119.1 . . ? C107 C108 H108 119.1 . . ? O24 C111 O23 125.6(11) . . ? O24 C111 C112 123.0(10) . . ? O23 C111 C112 111.4(10) . . ? C111 O23 Zn5 125.8(8) . . ? C111 O24 Zn7 131.3(8) . . ? C113 C112 C114 114.8(11) . . ? C113 C112 C111 118.9(10) . . ? C114 C112 C111 124.5(11) . . ? C113 C113 C112 122.5(7) 7 . ? C113 C113 H113 118.7 7 . ? C112 C113 H113 118.7 . . ? C114 C114 C112 122.0(7) 7 . ? C114 C114 C115 113.4(6) 7 . ? C112 C114 C115 124.4(10) . . ? C114 C115 C116 104.6(9) . . ? C114 C115 C118 103.6(9) . . ? C116 C115 C118 108.6(8) . . ? C114 C115 H115 113.1 . . ? C116 C115 H115 113.1 . . ? C118 C115 H115 113.1 . . ? C118 C116 C117 122.0(10) 7 . ? C118 C116 C115 114.3(9) 7 . ? C117 C116 C115 123.1(9) . . ? C120 C117 C116 115.6(10) . . ? C120 C117 H117 122.2 . . ? C116 C117 H117 122.2 . . ? C119 C118 C116 123.5(11) . 7 ? C119 C118 C115 124.8(10) . . ? C116 C118 C115 111.2(9) 7 . ? C118 C119 C121 116.1(11) . . ? C118 C119 H119 122.0 . . ? C121 C119 H119 122.0 . . ? C117 C120 C121 122.5(12) . 7 ? C117 C120 H120 118.8 . . ? C121 C120 H120 118.8 7 . ? C120 C121 C119 119.5(11) 7 . ? C120 C121 H121 120.3 7 . ? C119 C121 H121 120.3 . . ? O27A C122 O26A 128(2) . . ? O27A C122 C123 121(2) . . ? O26A C122 C123 109.2(19) . . ? C122 O26A Zn6 124(2) . . ? C122 O27A Zn8 134.4(15) . . ? C124 C123 C125 108(2) . . ? C124 C123 C122 123(2) . . ? C125 C123 C122 121(2) . . ? C123 C125 C126 126(3) . . ? C125 C126 C127 104(2) . . ? C125 C126 C129 100(2) . . ? C127 C126 C129 119(3) . . ? C125 C126 H126 111.0 . . ? C127 C126 H126 111.0 . . ? C129 C126 H126 111.0 . . ? C128 C127 C129 83(3) . 8 ? C128 C127 C126 115(3) . . ? C129 C127 C126 124(4) 8 . ? C127 C128 C131 114(3) . . ? C127 C128 C129 49(2) . 8 ? C131 C128 C129 66(3) . 8 ? C127 C128 H128 123.1 . . ? C131 C128 H128 123.1 . . ? C129 C128 H128 164.4 8 . ? C130 C129 C127 153(3) . 8 ? C130 C129 C126 119(3) . . ? C127 C129 C126 88(3) 8 . ? C130 C129 C131 62(2) . 8 ? C127 C129 C131 92(3) 8 8 ? C126 C129 C131 177(4) . 8 ? C130 C129 C128 107(2) . 8 ? C127 C129 C128 47.9(18) 8 8 ? C126 C129 C128 134(3) . 8 ? C131 C129 C128 45.0(14) 8 8 ? C129 C130 C132 120(3) . . ? C129 C130 C131 73(2) . 8 ? C132 C130 C131 49(3) . 8 ? C129 C130 H130 120.2 . . ? C132 C130 H130 120.2 . . ? C131 C130 H130 159.5 8 . ? C132 C131 C128 166(5) 8 . ? C132 C131 C130 57(2) 8 8 ? C128 C131 C130 113(4) . 8 ? C132 C131 C129 100(4) 8 8 ? C128 C131 C129 69(3) . 8 ? C130 C131 C129 45.0(19) 8 8 ? C132 C131 H131 97.0 8 . ? C128 C131 H131 97.0 . . ? C130 C131 H131 126.0 8 . ? C129 C131 H131 139.0 8 . ? C131 C132 C130 73(3) 8 . ? C131 C132 H132 143.4 8 . ? C130 C132 H132 143.4 . . ? O27B C133 O26B 127(3) . . ? O27B C133 C134 122(3) . . ? O26B C133 C134 110(2) . . ? C133 O26B Zn6 120(3) . . ? C133 O27B Zn8 139(2) . . ? C135 C134 C136 112(3) . . ? C135 C134 C133 124(3) . . ? C136 C134 C133 123(2) . . ? C134 C135 C135 104(4) . 8 ? C134 C135 H135 128.0 . . ? C135 C135 H135 128.0 8 . ? C134 C136 C137 131(3) . . ? C134 C136 C136 114(3) . 8 ? C137 C136 C136 103(3) . 8 ? C136 C137 C140 99(3) . . ? C136 C137 C138 105(3) . . ? C140 C137 C138 112(3) . . ? C136 C137 H137 113.4 . . ? C140 C137 H137 113.4 . . ? C138 C137 H137 113.4 . . ? C140 C138 C139 118(3) 8 . ? C140 C138 C137 123(4) 8 . ? C139 C138 C137 115(3) . . ? C138 C139 C142 121(2) . . ? C138 C139 H139 119.4 . . ? C142 C139 H139 119.4 . . ? C138 C140 C141 131(4) 8 . ? C138 C140 C137 104(3) 8 . ? C141 C140 C137 124(4) . . ? C140 C141 C143 117(2) . . ? C140 C141 H141 121.4 . . ? C143 C141 H141 121.4 . . ? C139 C142 C143 119.3(15) . 8 ? C139 C142 H142 120.3 . . ? C143 C142 H142 120.3 8 . ? C142 C143 C141 112.8(15) 8 . ? C142 C143 H143 123.6 8 . ? C141 C143 H143 123.6 . . ? O33A C159 N6A 120(3) . . ? O33A C159 H159 119.9 . . ? N6A C159 H159 119.9 . . ? C159 N6A C161 132(3) . . ? C159 N6A C160 115(3) . . ? C161 N6A C160 112(3) . . ? N6A C160 H16A 109.5 . . ? N6A C160 H16B 109.5 . . ? H16A C160 H16B 109.5 . . ? N6A C160 H16C 109.5 . . ? H16A C160 H16C 109.5 . . ? H16B C160 H16C 109.5 . . ? N6A C161 H16D 109.5 . . ? N6A C161 H16E 109.5 . . ? H16D C161 H16E 109.5 . . ? N6A C161 H16F 109.5 . . ? H16D C161 H16F 109.5 . . ? H16E C161 H16F 109.5 . . ? O33B C162 N6B 122(3) . . ? O33B C162 H162 118.8 . . ? N6B C162 H162 118.8 . . ? C164 N6B C162 132(3) . . ? C164 N6B C163 111(3) . . ? C162 N6B C163 117(3) . . ? N6B C163 H16G 109.5 . . ? N6B C163 H16H 109.5 . . ? H16G C163 H16H 109.5 . . ? N6B C163 H16I 109.5 . . ? H16G C163 H16I 109.5 . . ? H16H C163 H16I 109.5 . . ? N6B C164 H16J 109.5 . . ? N6B C164 H16K 109.5 . . ? H16J C164 H16K 109.5 . . ? N6B C164 H16L 109.5 . . ? H16J C164 H16L 109.5 . . ? H16K C164 H16L 109.5 . . ? O37A C174 N10A 121(2) . . ? O37A C174 H174 119.4 . . ? N10A C174 H174 119.4 . . ? C174 N10A C176 122(3) . . ? C174 N10A C175 113(2) . . ? C176 N10A C175 110(2) . . ? N10A C175 H17J 109.5 . . ? N10A C175 H17K 109.5 . . ? H17J C175 H17K 109.5 . . ? N10A C175 H17L 109.5 . . ? H17J C175 H17L 109.5 . . ? H17K C175 H17L 109.5 . . ? N10A C176 H17M 109.5 . . ? N10A C176 H17N 109.5 . . ? H17M C176 H17N 109.5 . . ? N10A C176 H17O 109.5 . . ? H17M C176 H17O 109.5 . . ? H17N C176 H17O 109.5 . . ? O37B C177 N10B 126(4) . . ? O37B C177 H177 116.8 . . ? N10B C177 H177 116.7 . . ? C177 N10B C179 130(3) . . ? C177 N10B C178 120(3) . . ? C179 N10B C178 108(2) . . ? N10B C178 H17P 109.5 . . ? N10B C178 H17Q 109.5 . . ? H17P C178 H17Q 109.5 . . ? N10B C178 H17R 109.5 . . ? H17P C178 H17R 109.5 . . ? H17Q C178 H17R 109.5 . . ? N10B C179 H17S 109.5 . . ? N10B C179 H17T 109.5 . . ? H17S C179 H17T 109.5 . . ? N10B C179 H17U 109.5 . . ? H17S C179 H17U 109.5 . . ? H17T C179 H17U 109.5 . . ? O38 C180 N11 124.4(19) . . ? O38 C180 H180 117.8 . . ? N11 C180 H180 117.8 . . ? C180 N11 C182 128.0(17) . . ? C180 N11 C181 118.3(15) . . ? C182 N11 C181 112.5(13) . . ? N11 C181 H18A 109.5 . . ? N11 C181 H18B 109.5 . . ? H18A C181 H18B 109.5 . . ? N11 C181 H18C 109.5 . . ? H18A C181 H18C 109.5 . . ? H18B C181 H18C 109.5 . . ? N11 C182 H18D 109.5 . . ? N11 C182 H18E 109.5 . . ? H18D C182 H18E 109.5 . . ? N11 C182 H18F 109.5 . . ? H18D C182 H18F 109.5 . . ? H18E C182 H18F 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 Zn8 O28A C144 N1A -163(2) . . . . ? O28A C144 N1A C146 178(4) . . . . ? O28A C144 N1A C145 -8(4) . . . . ? Zn8 O28B C244 N1B -175(3) . . . . ? O28B C244 N1B C246 174(4) . . . . ? O28B C244 N1B C245 6(4) . . . . ? Zn3 O29 C147 N2 173.5(17) . . . . ? O29 C147 N2 C149 172(3) . . . . ? O29 C147 N2 C148 -7(3) . . . . ? Zn1 O30 C150 N3 -180(2) . . . . ? O30 C150 N3 C152 -174(3) . . . . ? O30 C150 N3 C151 4(4) . . . . ? Zn1 O30B C250 N3B 113(4) . . . . ? O30B C250 N3B C252 -6(6) . . . . ? O30B C250 N3B C251 180(4) . . . . ? O31 C153 N4 C155 -175(5) . . . . ? O31 C153 N4 C154 2(5) . . . . ? Zn8 O31B C253 N4B 148(3) . . . . ? O31B C253 N4B C255 -172(3) . . . . ? O31B C253 N4B C254 -4(4) . . . . ? O4 C21 O3 Zn3 -34(3) . . . . ? C1 C21 O3 Zn3 145.7(15) . . . . ? O3 C21 O4 Zn1 14(2) . . . . ? C1 C21 O4 Zn1 -165.7(10) . . . . ? O6 C22 O5 Zn8 -26(5) . . . . ? C4 C22 O5 Zn8 156(2) . . . . ? O5 C22 O6 Zn7 12(3) . . . . ? C4 C22 O6 Zn7 -168.9(12) . . . . ? O4 C21 C1 C2 -146.4(17) . . . . ? O3 C21 C1 C2 34(3) . . . . ? O4 C21 C1 C6 34(2) . . . . ? O3 C21 C1 C6 -145.5(17) . . . . ? C6 C1 C2 C3 8(3) . . . . ? C21 C1 C2 C3 -172(2) . . . . ? C1 C2 C3 C4 -5(4) . . . . ? C2 C3 C4 C5 4(3) . . . . ? C2 C3 C4 C22 -179(2) . . . . ? O5 C22 C4 C3 -30(3) . . . . ? O6 C22 C4 C3 151(2) . . . . ? O5 C22 C4 C5 147(2) . . . . ? O6 C22 C4 C5 -31(3) . . . . ? C3 C4 C5 C6 -5(3) . . . . ? C22 C4 C5 C6 177.0(16) . . . . ? C3 C4 C5 C7 174.1(16) . . . . ? C22 C4 C5 C7 -3(3) . . . . ? C2 C1 C6 C5 -10(2) . . . . ? C21 C1 C6 C5 169.7(14) . . . . ? C2 C1 C6 C8 -178.2(16) . . . . ? C21 C1 C6 C8 2(2) . . . . ? C4 C5 C6 C1 9(2) . . . . ? C7 C5 C6 C1 -170.7(12) . . . . ? C4 C5 C6 C8 178.6(12) . . . . ? C7 C5 C6 C8 -1.1(14) . . . . ? C4 C5 C7 C15 124.6(15) . . . . ? C6 C5 C7 C15 -55.8(12) . . . . ? C4 C5 C7 C9 -122.2(15) . . . . ? C6 C5 C7 C9 57.5(12) . . . . ? C1 C6 C8 C16 -133.5(14) . . . . ? C5 C6 C8 C16 57.5(12) . . . . ? C1 C6 C8 C10 113.9(14) . . . . ? C5 C6 C8 C10 -55.1(12) . . . . ? C15 C7 C9 C14 -125.4(13) . . . . ? C5 C7 C9 C14 122.1(13) . . . . ? C15 C7 C9 C10 55.3(11) . . . . ? C5 C7 C9 C10 -57.1(11) . . . . ? C14 C9 C10 C11 4.2(18) . . . . ? C7 C9 C10 C11 -176.4(11) . . . . ? C14 C9 C10 C8 -177.7(11) . . . . ? C7 C9 C10 C8 1.7(13) . . . . ? C16 C8 C10 C11 121.2(12) . . . . ? C6 C8 C10 C11 -127.1(12) . . . . ? C16 C8 C10 C9 -56.8(11) . . . . ? C6 C8 C10 C9 54.8(11) . . . . ? C9 C10 C11 C12 -1.7(17) . . . . ? C8 C10 C11 C12 -179.6(11) . . . . ? C10 C11 C12 C13 -2(2) . . . . ? C11 C12 C13 C14 4(2) . . . . ? C10 C9 C14 C13 -2.9(19) . . . . ? C7 C9 C14 C13 177.9(11) . . . . ? C12 C13 C14 C9 -1(2) . . . . ? C5 C7 C15 C20 -126.9(12) . . . . ? C9 C7 C15 C20 120.1(12) . . . . ? C5 C7 C15 C16 55.4(11) . . . . ? C9 C7 C15 C16 -57.6(11) . . . . ? C20 C15 C16 C17 3.7(17) . . . . ? C7 C15 C16 C17 -178.4(10) . . . . ? C20 C15 C16 C8 -176.4(10) . . . . ? C7 C15 C16 C8 1.5(13) . . . . ? C10 C8 C16 C17 -124.8(12) . . . . ? C6 C8 C16 C17 121.5(12) . . . . ? C10 C8 C16 C15 55.4(11) . . . . ? C6 C8 C16 C15 -58.3(12) . . . . ? C15 C16 C17 C18 -1.1(17) . . . . ? C8 C16 C17 C18 179.1(11) . . . . ? C16 C17 C18 C19 -0.1(19) . . . . ? C17 C18 C19 C20 -1(2) . . . . ? C16 C15 C20 C19 -5.1(19) . . . . ? C7 C15 C20 C19 177.3(12) . . . . ? C18 C19 C20 C15 4(2) . . . . ? O8 C43 O7 Zn1 4(2) . . . 6_455 ? C23 C43 O7 Zn1 -169.4(11) . . . 6_455 ? O7 C43 O8 Zn4 21.1(19) . . . . ? C23 C43 O8 Zn4 -165.6(8) . . . . ? O10 C44 O9 Zn8 38(5) . . . . ? C26 C44 O9 Zn8 -148(3) . . . . ? O9 C44 O10 Zn5 -4(3) . . . . ? C26 C44 O10 Zn5 -178.5(11) . . . . ? O8 C43 C23 C28 39.7(18) . . . . ? O7 C43 C23 C28 -146.2(13) . . . . ? O8 C43 C23 C24 -138.9(13) . . . . ? O7 C43 C23 C24 35.2(19) . . . . ? C28 C23 C24 C25 -2(2) . . . . ? C43 C23 C24 C25 176.6(14) . . . . ? C23 C24 C25 C26 3(2) . . . . ? C24 C25 C26 C27 1(2) . . . . ? C24 C25 C26 C44 -174.0(15) . . . . ? O9 C44 C26 C27 157(2) . . . . ? O10 C44 C26 C27 -29(2) . . . . ? O9 C44 C26 C25 -29(3) . . . . ? O10 C44 C26 C25 145.5(15) . . . . ? C25 C26 C27 C28 -4(2) . . . . ? C44 C26 C27 C28 170.2(14) . . . . ? C25 C26 C27 C29 177.9(12) . . . . ? C44 C26 C27 C29 -8(2) . . . . ? C24 C23 C28 C27 -1.5(18) . . . . ? C43 C23 C28 C27 179.8(11) . . . . ? C24 C23 C28 C30 -172.8(11) . . . . ? C43 C23 C28 C30 8.6(19) . . . . ? C26 C27 C28 C23 4.6(18) . . . . ? C29 C27 C28 C23 -177.1(10) . . . . ? C26 C27 C28 C30 177.1(11) . . . . ? C29 C27 C28 C30 -4.5(13) . . . . ? C26 C27 C29 C37 125.2(13) . . . . ? C28 C27 C29 C37 -52.9(12) . . . . ? C26 C27 C29 C31 -122.2(13) . . . . ? C28 C27 C29 C31 59.6(12) . . . . ? C23 C28 C30 C38 -127.2(12) . . . . ? C27 C28 C30 C38 60.8(11) . . . . ? C23 C28 C30 C32 118.3(12) . . . . ? C27 C28 C30 C32 -53.7(12) . . . . ? C37 C29 C31 C36 -120.6(13) . . . . ? C27 C29 C31 C36 127.5(13) . . . . ? C37 C29 C31 C32 53.9(10) . . . . ? C27 C29 C31 C32 -58.0(11) . . . . ? C36 C31 C32 C33 -5.9(16) . . . . ? C29 C31 C32 C33 178.9(9) . . . . ? C36 C31 C32 C30 176.6(10) . . . . ? C29 C31 C32 C30 1.4(12) . . . . ? C38 C30 C32 C33 124.5(11) . . . . ? C28 C30 C32 C33 -122.0(11) . . . . ? C38 C30 C32 C31 -58.2(11) . . . . ? C28 C30 C32 C31 55.3(11) . . . . ? C31 C32 C33 C34 4.8(15) . . . . ? C30 C32 C33 C34 -178.1(10) . . . . ? C32 C33 C34 C35 -0.5(19) . . . . ? C33 C34 C35 C36 -3(2) . . . . ? C32 C31 C36 C35 2.5(18) . . . . ? C29 C31 C36 C35 176.6(11) . . . . ? C34 C35 C36 C31 2(2) . . . . ? C27 C29 C37 C42 -127.8(11) . . . . ? C31 C29 C37 C42 120.4(11) . . . . ? C27 C29 C37 C38 57.3(11) . . . . ? C31 C29 C37 C38 -54.5(11) . . . . ? C42 C37 C38 C39 6.3(17) . . . . ? C29 C37 C38 C39 -178.5(10) . . . . ? C42 C37 C38 C30 -176.5(10) . . . . ? C29 C37 C38 C30 -1.3(13) . . . . ? C32 C30 C38 C39 -124.8(12) . . . . ? C28 C30 C38 C39 119.3(12) . . . . ? C32 C30 C38 C37 58.4(11) . . . . ? C28 C30 C38 C37 -57.5(11) . . . . ? C37 C38 C39 C40 -8.1(17) . . . . ? C30 C38 C39 C40 175.3(11) . . . . ? C38 C39 C40 C41 5(2) . . . . ? C39 C40 C41 C42 -1(2) . . . . ? C38 C37 C42 C41 -1.6(18) . . . . ? C29 C37 C42 C41 -176.1(12) . . . . ? C40 C41 C42 C37 -1(2) . . . . ? O12 C65 O11 Zn2 5.7(16) 1_545 . . . ? C45 C65 O11 Zn2 176.8(8) . . . . ? O14 C66 O13 Zn4 12(2) 6_455 . . . ? C48 C66 O13 Zn4 -171.3(8) . . . . ? O12 C65 C45 C50 8(2) 1_545 . . . ? O11 C65 C45 C50 -163.0(11) . . . . ? O12 C65 C45 C46 -172.5(14) 1_545 . . . ? O11 C65 C45 C46 16.4(16) . . . . ? C50 C45 C46 C47 -6.7(18) . . . . ? C65 C45 C46 C47 173.8(11) . . . . ? C45 C46 C47 C48 10.4(19) . . . 7 ? O13 C66 C48 C47 -29.9(19) . . . 7 ? O14 C66 C48 C47 146.8(17) 6_455 . . 7 ? O13 C66 C48 C49 162.3(12) . . . . ? O14 C66 C48 C49 -21(2) 6_455 . . . ? C47 C48 C49 C50 4.5(17) 7 . . 7 ? C66 C48 C49 C50 172.2(12) . . . 7 ? C47 C48 C49 C51 -179.4(11) 7 . . . ? C66 C48 C49 C51 -11.7(19) . . . . ? C46 C45 C50 C49 2.4(17) . . . 7 ? C65 C45 C50 C49 -178.2(11) . . . 7 ? C46 C45 C50 C52 -177.0(11) . . . . ? C65 C45 C50 C52 2.4(19) . . . . ? C48 C49 C51 C59 125.8(12) . . . . ? C50 C49 C51 C59 -57.8(11) 7 . . . ? C48 C49 C51 C53 -121.1(12) . . . . ? C50 C49 C51 C53 55.2(11) 7 . . . ? C45 C50 C52 C60 -123.1(13) . . . . ? C49 C50 C52 C60 57.5(11) 7 . . . ? C45 C50 C52 C54 121.8(12) . . . . ? C49 C50 C52 C54 -57.6(12) 7 . . . ? C59 C51 C53 C58 -117.7(16) . . . . ? C49 C51 C53 C58 130.8(16) . . . . ? C59 C51 C53 C54 53.8(12) . . . 7 ? C49 C51 C53 C54 -57.7(12) . . . 7 ? C60 C52 C54 C53 -59.8(14) . . . 7 ? C50 C52 C54 C53 56.0(14) . . . 7 ? C60 C52 C54 C55 114.8(15) . . . . ? C50 C52 C54 C55 -129.4(15) . . . . ? C53 C54 C55 C56 -3(2) 7 . . . ? C52 C54 C55 C56 -177.0(16) . . . . ? C54 C55 C56 C57 -9(4) . . . . ? C55 C56 C57 C58 21(4) . . . 7 ? C54 C53 C58 C57 14(3) 7 . . 7 ? C51 C53 C58 C57 -175(2) . . . 7 ? C49 C51 C59 C64 -128.2(13) . . . . ? C53 C51 C59 C64 118.7(13) . . . . ? C49 C51 C59 C60 59.0(11) . . . 7 ? C53 C51 C59 C60 -54.1(11) . . . 7 ? C54 C52 C60 C61 -121.0(14) . . . . ? C50 C52 C60 C61 123.1(13) . . . . ? C54 C52 C60 C59 59.0(12) . . . 7 ? C50 C52 C60 C59 -56.9(11) . . . 7 ? C59 C60 C61 C62 2.7(19) 7 . . . ? C52 C60 C61 C62 -177.3(13) . . . . ? C60 C61 C62 C63 -12(3) . . . . ? C61 C62 C63 C64 14(3) . . . 7 ? C60 C59 C64 C63 -3(2) 7 . . 7 ? C51 C59 C64 C63 -175.2(14) . . . 7 ? O16 C87 O15 Zn4 2(2) . . . 6_545 ? C67 C87 O15 Zn4 -174.3(9) . . . 6_545 ? O15 C87 O16 Zn2 -2(2) . . . . ? C67 C87 O16 Zn2 173.6(10) . . . . ? O18 C88 O17 Zn6 2(2) . . . . ? C70 C88 O17 Zn6 175.3(10) . . . . ? O17 C88 O18 Zn5 -38.2(18) . . . . ? C70 C88 O18 Zn5 148.0(10) . . . . ? O16 C87 C67 C72 3(2) . . . . ? O15 C87 C67 C72 179.6(14) . . . . ? O16 C87 C67 C68 -174.1(13) . . . . ? O15 C87 C67 C68 2(2) . . . . ? C72 C67 C68 C69 -2(2) . . . . ? C87 C67 C68 C69 175.8(16) . . . . ? C67 C68 C69 C70 -1(3) . . . . ? C68 C69 C70 C71 1(3) . . . . ? C68 C69 C70 C88 -176.3(16) . . . . ? O17 C88 C70 C71 150.1(15) . . . . ? O18 C88 C70 C71 -36(2) . . . . ? O17 C88 C70 C69 -32(2) . . . . ? O18 C88 C70 C69 142.2(16) . . . . ? C69 C70 C71 C72 1(2) . . . . ? C88 C70 C71 C72 178.6(14) . . . . ? C69 C70 C71 C73 -177.4(15) . . . . ? C88 C70 C71 C73 0(3) . . . . ? C68 C67 C72 C71 4(2) . . . . ? C87 C67 C72 C71 -173.1(13) . . . . ? C68 C67 C72 C74 -172.5(12) . . . . ? C87 C67 C72 C74 10(2) . . . . ? C70 C71 C72 C67 -4(2) . . . . ? C73 C71 C72 C67 174.7(12) . . . . ? C70 C71 C72 C74 173.4(13) . . . . ? C73 C71 C72 C74 -8.0(15) . . . . ? C70 C71 C73 C81 127.4(16) . . . . ? C72 C71 C73 C81 -50.9(14) . . . . ? C70 C71 C73 C75 -118.7(16) . . . . ? C72 C71 C73 C75 63.0(13) . . . . ? C67 C72 C74 C82 -119.7(15) . . . . ? C71 C72 C74 C82 63.2(13) . . . . ? C67 C72 C74 C76 124.5(14) . . . . ? C71 C72 C74 C76 -52.5(14) . . . . ? C81 C73 C75 C80 -125.0(15) . . . . ? C71 C73 C75 C80 122.8(15) . . . . ? C81 C73 C75 C76 57.8(12) . . . . ? C71 C73 C75 C76 -54.4(12) . . . . ? C80 C75 C76 C77 0(2) . . . . ? C73 C75 C76 C77 177.0(13) . . . . ? C80 C75 C76 C74 178.1(13) . . . . ? C73 C75 C76 C74 -4.4(15) . . . . ? C82 C74 C76 C77 123.5(16) . . . . ? C72 C74 C76 C77 -120.9(16) . . . . ? C82 C74 C76 C75 -55.0(14) . . . . ? C72 C74 C76 C75 60.6(14) . . . . ? C75 C76 C77 C78 -3(2) . . . . ? C74 C76 C77 C78 178.2(16) . . . . ? C76 C77 C78 C79 12(4) . . . . ? C77 C78 C79 C80 -14(4) . . . . ? C76 C75 C80 C79 -2(2) . . . . ? C73 C75 C80 C79 -179.0(14) . . . . ? C78 C79 C80 C75 9(3) . . . . ? C71 C73 C81 C86 -125.8(13) . . . . ? C75 C73 C81 C86 121.4(13) . . . . ? C71 C73 C81 C82 60.3(13) . . . . ? C75 C73 C81 C82 -52.4(13) . . . . ? C86 C81 C82 C83 5(2) . . . . ? C73 C81 C82 C83 179.5(11) . . . . ? C86 C81 C82 C74 178.8(12) . . . . ? C73 C81 C82 C74 -7.1(15) . . . . ? C76 C74 C82 C83 -126.3(16) . . . . ? C72 C74 C82 C83 117.1(16) . . . . ? C76 C74 C82 C81 61.7(13) . . . . ? C72 C74 C82 C81 -54.9(13) . . . . ? C81 C82 C83 C84 -4(2) . . . . ? C74 C82 C83 C84 -175.8(14) . . . . ? C82 C83 C84 C85 9(2) . . . . ? C83 C84 C85 C86 -15(3) . . . . ? C84 C85 C86 C81 17(3) . . . . ? C82 C81 C86 C85 -12(2) . . . . ? C73 C81 C86 C85 174.9(14) . . . . ? O20 C109 O19 Zn3 -3.1(17) . . . 6 ? C89 C109 O19 Zn3 176.1(8) . . . 6 ? O19 C109 O20 Zn2 14.1(19) . . . 6_545 ? C89 C109 O20 Zn2 -165.1(8) . . . 6_545 ? O22 C110 O21 Zn7 -3(2) . . . . ? C92 C110 O21 Zn7 176.5(10) . . . . ? O21 C110 O22 Zn6 -5(2) . . . . ? C92 C110 O22 Zn6 175.2(11) . . . . ? O20 C109 C89 C94 33.1(19) . . . . ? O19 C109 C89 C94 -146.2(13) . . . . ? O20 C109 C89 C90 -145.8(13) . . . . ? O19 C109 C89 C90 34.9(18) . . . . ? C94 C89 C90 C91 1(2) . . . . ? C109 C89 C90 C91 179.8(15) . . . . ? C89 C90 C91 C92 3(3) . . . . ? C90 C91 C92 C93 -4(3) . . . . ? C90 C91 C92 C110 178.3(16) . . . . ? O21 C110 C92 C93 157.1(13) . . . . ? O22 C110 C92 C93 -24(2) . . . . ? O21 C110 C92 C91 -25(2) . . . . ? O22 C110 C92 C91 154.1(15) . . . . ? C91 C92 C93 C94 2(2) . . . . ? C110 C92 C93 C94 179.2(13) . . . . ? C91 C92 C93 C95 -176.4(14) . . . . ? C110 C92 C93 C95 1(2) . . . . ? C90 C89 C94 C93 -3(2) . . . . ? C109 C89 C94 C93 177.8(12) . . . . ? C90 C89 C94 C96 -176.7(14) . . . . ? C109 C89 C94 C96 4(2) . . . . ? C92 C93 C94 C89 2(2) . . . . ? C95 C93 C94 C89 -179.7(12) . . . . ? C92 C93 C94 C96 176.5(12) . . . . ? C95 C93 C94 C96 -5.2(16) . . . . ? C92 C93 C95 C103 125.9(14) . . . . ? C94 C93 C95 C103 -52.1(14) . . . . ? C92 C93 C95 C97 -121.7(14) . . . . ? C94 C93 C95 C97 60.4(13) . . . . ? C89 C94 C96 C104 -125.0(15) . . . . ? C93 C94 C96 C104 60.9(13) . . . . ? C89 C94 C96 C98 119.0(15) . . . . ? C93 C94 C96 C98 -55.1(15) . . . . ? C93 C95 C97 C102 117.4(17) . . . . ? C103 C95 C97 C102 -130.2(17) . . . . ? C93 C95 C97 C98 -53.7(14) . . . . ? C103 C95 C97 C98 58.7(14) . . . . ? C102 C97 C98 C99 5(2) . . . . ? C95 C97 C98 C99 177.4(15) . . . . ? C102 C97 C98 C96 -177.3(14) . . . . ? C95 C97 C98 C96 -5.1(17) . . . . ? C104 C96 C98 C99 123.2(18) . . . . ? C94 C96 C98 C99 -121.9(18) . . . . ? C104 C96 C98 C97 -54.1(15) . . . . ? C94 C96 C98 C97 60.8(16) . . . . ? C97 C98 C99 C100 1(3) . . . . ? C96 C98 C99 C100 -175.8(16) . . . . ? C98 C99 C100 C101 -7(3) . . . . ? C99 C100 C101 C102 5(3) . . . . ? C98 C97 C102 C101 -7(3) . . . . ? C95 C97 C102 C101 -177.2(15) . . . . ? C100 C101 C102 C97 2(3) . . . . ? C93 C95 C103 C108 -128.7(16) . . . . ? C97 C95 C103 C108 118.4(17) . . . . ? C93 C95 C103 C104 57.8(14) . . . . ? C97 C95 C103 C104 -55.2(14) . . . . ? C108 C103 C104 C105 8(2) . . . . ? C95 C103 C104 C105 -178.1(14) . . . . ? C108 C103 C104 C96 -177.2(14) . . . . ? C95 C103 C104 C96 -3.2(17) . . . . ? C98 C96 C104 C105 -126.3(17) . . . . ? C94 C96 C104 C105 118.1(17) . . . . ? C98 C96 C104 C103 59.5(14) . . . . ? C94 C96 C104 C103 -56.1(14) . . . . ? C103 C104 C105 C106 -1(3) . . . . ? C96 C104 C105 C106 -174.9(17) . . . . ? C104 C105 C106 C107 -3(3) . . . . ? C105 C106 C107 C108 1(4) . . . . ? C104 C103 C108 C107 -11(3) . . . . ? C95 C103 C108 C107 176.1(17) . . . . ? C106 C107 C108 C103 6(3) . . . . ? O24 C111 O23 Zn5 4(3) . . . . ? C112 C111 O23 Zn5 -173.7(12) . . . . ? O23 C111 O24 Zn7 -22(3) . . . . ? C112 C111 O24 Zn7 154.8(12) . . . . ? O24 C111 C112 C113 159.9(18) . . . . ? O23 C111 C112 C113 -23(2) . . . . ? O24 C111 C112 C114 -4(3) . . . . ? O23 C111 C112 C114 173.0(16) . . . . ? C114 C112 C113 C113 -11(4) . . . 7 ? C111 C112 C113 C113 -176(3) . . . 7 ? C113 C112 C114 C114 7(3) . . . 7 ? C111 C112 C114 C114 172.0(18) . . . 7 ? C113 C112 C114 C115 -178.1(15) . . . . ? C111 C112 C114 C115 -13(3) . . . . ? C114 C114 C115 C116 -58.3(18) 7 . . . ? C112 C114 C115 C116 126.7(14) . . . . ? C114 C114 C115 C118 55.4(17) 7 . . . ? C112 C114 C115 C118 -119.6(14) . . . . ? C114 C115 C116 C118 52.2(11) . . . 7 ? C118 C115 C116 C118 -58.0(10) . . . 7 ? C114 C115 C116 C117 -118.7(10) . . . . ? C118 C115 C116 C117 131.2(9) . . . . ? C118 C116 C117 C120 6.9(13) 7 . . . ? C115 C116 C117 C120 177.1(9) . . . . ? C114 C115 C118 C119 127.4(11) . . . . ? C116 C115 C118 C119 -121.7(11) . . . . ? C114 C115 C118 C116 -60.7(11) . . . 7 ? C116 C115 C118 C116 50.2(10) . . . 7 ? C116 C118 C119 C121 5.0(16) 7 . . . ? C115 C118 C119 C121 176.0(10) . . . . ? C116 C117 C120 C121 1.8(17) . . . 7 ? C118 C119 C121 C120 3.6(18) . . . 7 ? O27A C122 O26A Zn6 -30(5) . . . . ? C123 C122 O26A Zn6 164(2) . . . . ? O26B Zn6 O26A C122 -90(6) . . . . ? O2 Zn6 O26A C122 21(2) . . . . ? O22 Zn6 O26A C122 146(2) . . . . ? O17 Zn6 O26A C122 -105(2) . . . . ? Zn7 Zn6 O26A C122 59(2) . . . . ? Zn5 Zn6 O26A C122 -17(3) . . . . ? O26A C122 O27A Zn8 25(5) . . . . ? C123 C122 O27A Zn8 -171(2) . . . . ? O27A C122 C123 C124 -157(4) . . . . ? O26A C122 C123 C124 10(5) . . . . ? O27A C122 C123 C125 -12(6) . . . . ? O26A C122 C123 C125 155(3) . . . . ? C124 C123 C125 C126 -171(4) . . . . ? C122 C123 C125 C126 40(6) . . . . ? C123 C125 C126 C127 73(5) . . . . ? C123 C125 C126 C129 -163(4) . . . . ? C125 C126 C127 C128 -157(3) . . . . ? C129 C126 C127 C128 93(4) . . . . ? C125 C126 C127 C129 105(4) . . . 8 ? C129 C126 C127 C129 -5(5) . . . 8 ? C129 C127 C128 C131 -17(5) 8 . . . ? C126 C127 C128 C131 -142(4) . . . . ? C126 C127 C128 C129 -125(4) . . . 8 ? C125 C126 C129 C130 122(4) . . . . ? C127 C126 C129 C130 -126(4) . . . . ? C125 C126 C129 C127 -55(3) . . . 8 ? C127 C126 C129 C127 58(4) . . . 8 ? C125 C126 C129 C128 -70(5) . . . 8 ? C127 C126 C129 C128 42(5) . . . 8 ? C127 C129 C130 C132 6(13) 8 . . . ? C126 C129 C130 C132 -166(4) . . . . ? C131 C129 C130 C132 17(4) 8 . . . ? C128 C129 C130 C132 23(6) 8 . . . ? C127 C129 C130 C131 -11(11) 8 . . 8 ? C126 C129 C130 C131 177(4) . . . 8 ? C128 C129 C130 C131 6(3) 8 . . 8 ? C127 C128 C131 C132 -26(24) . . . 8 ? C129 C128 C131 C132 -40(21) 8 . . 8 ? C127 C128 C131 C130 20(6) . . . 8 ? C129 C128 C131 C130 6(4) 8 . . 8 ? C127 C128 C131 C129 14(4) . . . 8 ? C129 C130 C132 C131 -22(5) . . . 8 ? O27B C133 O26B Zn6 6(7) . . . . ? C134 C133 O26B Zn6 176(4) . . . . ? O26B C133 O27B Zn8 -29(9) . . . . ? C134 C133 O27B Zn8 163(4) . . . . ? O27B C133 C134 C135 153(6) . . . . ? O26B C133 C134 C135 -17(8) . . . . ? O27B C133 C134 C136 -11(9) . . . . ? O26B C133 C134 C136 179(6) . . . . ? C136 C134 C135 C135 -65(6) . . . 8 ? C133 C134 C135 C135 129(6) . . . 8 ? C135 C134 C136 C137 -179(5) . . . . ? C133 C134 C136 C137 -13(10) . . . . ? C135 C134 C136 C136 46(8) . . . 8 ? C133 C134 C136 C136 -148(6) . . . 8 ? C134 C136 C137 C140 136(7) . . . . ? C136 C136 C137 C140 -86(5) 8 . . . ? C134 C136 C137 C138 -108(7) . . . . ? C136 C136 C137 C138 30(5) 8 . . . ? C136 C137 C138 C140 -74(6) . . . 8 ? C140 C137 C138 C140 32(5) . . . 8 ? C136 C137 C138 C139 129(3) . . . . ? C140 C137 C138 C139 -125(4) . . . . ? C140 C138 C139 C142 5(4) 8 . . . ? C137 C138 C139 C142 162(4) . . . . ? C136 C137 C140 C138 55(4) . . . 8 ? C138 C137 C140 C138 -55(5) . . . 8 ? C136 C137 C140 C141 -119(6) . . . . ? C138 C137 C140 C141 131(6) . . . . ? C138 C140 C141 C143 6(10) 8 . . . ? C137 C140 C141 C143 178(5) . . . . ? C138 C139 C142 C143 2(3) . . . 8 ? C140 C141 C143 C142 2(8) . . . 8 ? O33A C159 N6A C161 174(4) . . . . ? O33A C159 N6A C160 0(4) . . . . ? O33B C162 N6B C164 176(4) . . . . ? O33B C162 N6B C163 0(4) . . . . ? O37A C174 N10A C176 172(3) . . . . ? O37A C174 N10A C175 38(5) . . . . ? O37B C177 N10B C179 -89(8) . . . . ? O37B C177 N10B C178 109(7) . . . . ? O38 C180 N11 C182 170(2) . . . . ? O38 C180 N11 C181 4(3) . . . . ? _refine_diff_density_max 2.605 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.123 _shelxl_version_number 2012-9 _shelx_res_file ; TITL cu_mm164_0m in P4(3)2(1)2 CELL 1.54178 25.5020 25.5020 50.4692 90.000 90.000 90.000 ZERR 16.00 0.0018 0.0018 0.0043 0.000 0.000 0.000 LATT -1 SYMM - X, - Y, 1/2 + Z SYMM 1/2 - Y, 1/2 + X, 3/4 + Z SYMM 1/2 + Y, 1/2 - X, 1/4 + Z SYMM 1/2 - X, 1/2 + Y, 3/4 - Z SYMM 1/2 + X, 1/2 - Y, 1/4 - Z SYMM Y, X, - Z SYMM - Y, - X, 1/2 - Z SFAC C H N O ZN UNIT 1224 963 56 264 64 MERG 2 ISOR 0.005 C161 C159 SIMU DFIX 1.40 0.01 C139 C142 C143 C142_$12 DFIX 2.40 0.01 C138 C142 C139 C143_$12 C142 C141_$12 C143_$12 C140_$12 FLAT C138 C139 C142 C143_$12 C141_$12 C140_$12 EQIV $12 -y, -x, -z+1/2 EADP O31 O31b EADP N4 N4b EADP C153 C253 EADP C154 C254 EADP C155 C255 EADP O30 O30b EADP N3 N3b EADP C150 C250 EADP C151 C251 EADP C152 C252 EADP O28A O28B EADP N1A N1B EADP C163 C159 EADP N6A N6B EADP O33A O33B EADP C164 C160 EADP C161 C164 EADP C144 C244 EADP C145 C246 EADP C146 C245 EADP C122 C133 EADP C123 C134 EADP C124 C135 EADP C125 C136 EADP C126 C137 EADP C128 C143 EADP C131 C141 EADP C127 C140 EADP C132 C142 EADP C130 C139 EADP C129 C138 EADP O26A O26B EADP O27A O27B FLAT O28A C144 N1A C145 C146 FLAT O28B C244 N1B C245 C246 FLAT O33A C159 N6A C160 C161 FLAT O33B C162 N6B C163 C164 FLAT 0.100 O29 C147 N2 C148 C149 FLAT 0.100 O30 C150 N3 C151 C152 FLAT 0.100 O30B C250 N3B C251 C252 FLAT 0.100 O31 C153 N4 C154 C155 FLAT 0.100 O31B C253 N4B C254 C255 FMAP 2 PLAN 100 ACTA BOND $H CONF L.S. 20 TEMP -183.00 WGHT 0.160100 83.296692 FVAR 0.01369 0.56469 0.47837 0.59470 0.67331 0.51870 0.31913 O2 4 0.043694 0.039108 0.128153 11.00000 0.02586 0.04984 = 0.04568 0.01109 0.01095 0.00197 O1 4 0.548366 -0.032286 0.137539 11.00000 0.02303 0.04228 = 0.02430 -0.00262 0.00502 0.00456 ZN5 5 0.005343 -0.004124 0.102535 11.00000 0.03158 0.04759 = 0.05664 0.01661 0.00211 -0.01017 ZN1 5 0.090229 0.500341 0.083959 11.00000 0.03660 0.04109 = 0.03042 -0.00608 -0.00195 0.00548 ZN4 5 -0.410964 -0.076163 0.114312 11.00000 0.02899 0.04762 = 0.02620 -0.00502 0.00329 0.00074 ZN2 5 -0.002260 -0.423108 0.095623 11.00000 0.02854 0.04318 = 0.02508 -0.00526 -0.00273 0.00055 ZN6 5 0.077316 -0.008141 0.152408 11.00000 0.02959 0.03513 = 0.05442 0.00476 0.00261 0.00144 ZN7 5 0.098101 0.072092 0.107786 11.00000 0.02626 0.03059 = 0.04183 0.00370 0.00590 -0.00195 ZN3 5 0.009162 0.481542 0.132256 11.00000 0.03053 0.05902 = 0.03089 0.00346 -0.00225 -0.00830 ZN8 5 -0.006840 0.088502 0.142714 11.00000 0.05823 0.05437 = 0.07044 0.01910 0.02656 0.01731 PART 3 SAME O31 > C155 O28A 4 -0.072854 0.133321 0.146636 61.00000 0.05320 0.06308 = 0.06327 -0.01765 0.01309 0.00800 C144 1 -0.078532 0.172567 0.161269 61.00000 0.08318 0.06022 = 0.07186 -0.01572 0.01615 -0.00363 AFIX 43 H144 2 -0.048512 0.189950 0.168129 61.00000 -1.20000 AFIX 0 N1A 3 -0.126772 0.190406 0.167388 61.00000 0.06643 0.06116 = 0.09384 -0.01737 0.01384 0.00587 C145 1 -0.171392 0.168107 0.154499 61.00000 0.08934 0.09785 = 0.20382 -0.04700 0.04276 0.01016 AFIX 33 H14A 2 -0.202947 0.187622 0.159556 61.00000 -1.50000 H14B 2 -0.175161 0.131359 0.159848 61.00000 -1.50000 H14C 2 -0.166672 0.170047 0.135254 61.00000 -1.50000 AFIX 0 C146 1 -0.139886 0.231751 0.183701 61.00000 0.14171 0.14079 = 0.15849 -0.03240 -0.03173 0.00914 AFIX 33 H14D 2 -0.177784 0.237862 0.182808 61.00000 -1.50000 H14E 2 -0.121267 0.263355 0.177912 61.00000 -1.50000 H14F 2 -0.129929 0.223419 0.201977 61.00000 -1.50000 AFIX 0 PART 4 SAME O31 > C155 O28B 4 -0.047965 0.149087 0.161770 -61.00000 0.05320 0.06308 = 0.06327 -0.01765 0.01309 0.00800 C244 1 -0.093640 0.157231 0.153994 -61.00000 0.08318 0.06022 = 0.07186 -0.01572 0.01615 -0.00363 AFIX 43 H244 2 -0.107340 0.133829 0.141087 -61.00000 -1.20000 AFIX 0 N1B 3 -0.124848 0.195631 0.162114 -61.00000 0.06643 0.06116 = 0.09384 -0.01737 0.01384 0.00587 C245 1 -0.100771 0.233824 0.179857 -61.00000 0.14171 0.14079 = 0.15849 -0.03240 -0.03173 0.00914 AFIX 33 H24A 2 -0.064162 0.224048 0.183089 -61.00000 -1.50000 H24B 2 -0.119884 0.234410 0.196700 -61.00000 -1.50000 H24C 2 -0.102091 0.268675 0.171703 -61.00000 -1.50000 AFIX 0 C246 1 -0.172974 0.211300 0.153822 -61.00000 0.08934 0.09785 = 0.20382 -0.04700 0.04276 0.01016 AFIX 33 H24D 2 -0.181971 0.244698 0.162283 -61.00000 -1.50000 H24E 2 -0.199046 0.184740 0.158658 -61.00000 -1.50000 H24F 2 -0.172664 0.215778 0.134538 -61.00000 -1.50000 AFIX 0 PART 0 SAME O31 > C155 O29 4 0.040939 0.420718 0.154310 11.00000 0.15583 0.15093 = 0.14745 0.05448 -0.01127 -0.00946 C147 1 0.020346 0.376278 0.159507 11.00000 0.19372 0.06412 = 0.20053 0.07202 0.00007 -0.00892 AFIX 43 H147 2 -0.014940 0.369567 0.154515 11.00000 -1.20000 AFIX 0 N2 3 0.048534 0.338308 0.172166 11.00000 0.21259 0.10229 = 0.15997 0.01826 0.06245 -0.00506 C148 1 0.102232 0.351435 0.175683 11.00000 0.08638 0.20311 = 0.10409 -0.00293 -0.00059 -0.00075 AFIX 33 H14G 2 0.119999 0.323094 0.185241 11.00000 -1.50000 H14H 2 0.104941 0.384000 0.185901 11.00000 -1.50000 H14I 2 0.118792 0.356265 0.158331 11.00000 -1.50000 AFIX 0 C149 1 0.037124 0.290450 0.182661 11.00000 0.28122 0.11094 = 0.16776 -0.05321 -0.03571 0.04606 AFIX 33 H14J 2 0.068397 0.276141 0.191325 11.00000 -1.50000 H14K 2 0.025871 0.266680 0.168503 11.00000 -1.50000 H14L 2 0.008895 0.294090 0.195707 11.00000 -1.50000 AFIX 0 PART 5 SAME O31 > C155 O30 4 0.109866 0.519241 0.048346 51.00000 0.08162 0.12550 = 0.06477 0.01800 -0.00322 -0.03400 C150 1 0.156696 0.526968 0.043695 51.00000 0.07516 0.14902 = 0.09410 -0.00451 0.01382 -0.03050 AFIX 43 H150 2 0.180827 0.522999 0.057894 51.00000 -1.20000 AFIX 0 N3 3 0.175965 0.540703 0.019752 51.00000 0.09726 0.16167 = 0.09391 -0.00648 0.03243 -0.02776 C151 1 0.139492 0.549950 -0.001706 51.00000 0.14782 0.13697 = 0.05894 -0.01589 0.01408 -0.02525 AFIX 33 H15A 2 0.157450 0.568417 -0.016116 51.00000 -1.50000 H15B 2 0.110216 0.571364 0.004707 51.00000 -1.50000 H15C 2 0.126106 0.516332 -0.008244 51.00000 -1.50000 AFIX 0 C152 1 0.226763 0.545396 0.012849 51.00000 0.08682 0.20324 = 0.14534 0.00496 0.04964 -0.04577 AFIX 33 H15D 2 0.229334 0.551516 -0.006277 51.00000 -1.50000 H15E 2 0.245500 0.513091 0.017424 51.00000 -1.50000 H15F 2 0.242416 0.574997 0.022376 51.00000 -1.50000 AFIX 0 PART 6 SAME O31 > C155 O30B 4 0.148732 0.506072 0.057437 -51.00000 0.08162 0.12550 = 0.06477 0.01800 -0.00322 -0.03400 C250 1 0.145204 0.507144 0.032884 -51.00000 0.07516 0.14902 = 0.09410 -0.00451 0.01382 -0.03050 AFIX 43 H250 2 0.133417 0.475603 0.024832 -51.00000 -1.20000 AFIX 0 N3B 3 0.155724 0.546624 0.016198 -51.00000 0.09726 0.16167 = 0.09391 -0.00648 0.03243 -0.02776 C251 1 0.148715 0.537758 -0.011923 -51.00000 0.14782 0.13697 = 0.05894 -0.01589 0.01408 -0.02525 AFIX 33 H25A 2 0.152637 0.571008 -0.021454 -51.00000 -1.50000 H25B 2 0.113612 0.523478 -0.015143 -51.00000 -1.50000 H25C 2 0.175151 0.512787 -0.018200 -51.00000 -1.50000 AFIX 0 C252 1 0.169004 0.597042 0.021881 -51.00000 0.08682 0.20324 = 0.14534 0.00496 0.04964 -0.04577 AFIX 33 H25D 2 0.173620 0.616674 0.005353 -51.00000 -1.50000 H25E 2 0.201843 0.597493 0.031963 -51.00000 -1.50000 H25F 2 0.141116 0.613285 0.032423 -51.00000 -1.50000 AFIX 0 PART 7 O31 4 -0.055836 0.091104 0.098804 71.00000 0.07556 0.10901 = 0.10634 0.02530 0.00477 0.02942 C153 1 -0.075488 0.129374 0.086640 71.00000 0.13448 0.13365 = 0.10872 0.02287 -0.00273 0.04603 AFIX 43 H153 2 -0.096636 0.153472 0.096225 71.00000 -1.20000 AFIX 0 N4 3 -0.067811 0.137540 0.060717 71.00000 0.12410 0.12998 = 0.13102 0.00151 -0.02807 0.04908 C154 1 -0.037616 0.101072 0.045603 71.00000 0.10687 0.23783 = 0.09649 0.01986 0.04516 0.03657 AFIX 33 H15G 2 -0.039253 0.110558 0.026805 71.00000 -1.50000 H15H 2 -0.051805 0.065688 0.048045 71.00000 -1.50000 H15I 2 -0.001069 0.101945 0.051589 71.00000 -1.50000 AFIX 0 C155 1 -0.084245 0.179377 0.046560 71.00000 0.07487 0.13119 = 0.15711 -0.00328 -0.02635 0.02756 AFIX 33 H15J 2 -0.073998 0.174991 0.027977 71.00000 -1.50000 H15K 2 -0.068164 0.211323 0.053663 71.00000 -1.50000 H15L 2 -0.122497 0.182170 0.047769 71.00000 -1.50000 AFIX 0 PART 8 SAME O31 > C155 O31B 4 -0.023585 0.099778 0.097729 -71.00000 0.07556 0.10901 = 0.10634 0.02530 0.00477 0.02942 C253 1 -0.061657 0.127451 0.091510 -71.00000 0.13448 0.13365 = 0.10872 0.02287 -0.00273 0.04603 AFIX 43 H253 2 -0.090269 0.126444 0.103553 -71.00000 -1.20000 AFIX 0 N4B 3 -0.068496 0.158239 0.070599 -71.00000 0.12410 0.12998 = 0.13102 0.00151 -0.02807 0.04908 C254 1 -0.027173 0.165273 0.052179 -71.00000 0.10687 0.23783 = 0.09649 0.01986 0.04516 0.03657 AFIX 33 H25G 2 -0.038630 0.189066 0.038073 -71.00000 -1.50000 H25H 2 -0.017612 0.131313 0.044481 -71.00000 -1.50000 H25I 2 0.003310 0.180304 0.061242 -71.00000 -1.50000 AFIX 0 C255 1 -0.108478 0.192333 0.066041 -71.00000 0.07487 0.13119 = 0.15711 -0.00328 -0.02635 0.02756 AFIX 33 H25J 2 -0.100905 0.212891 0.050088 -71.00000 -1.50000 H25K 2 -0.112202 0.215956 0.081240 -71.00000 -1.50000 H25L 2 -0.141147 0.172727 0.063508 -71.00000 -1.50000 AFIX 0 PART 0 C21 1 0.052416 0.396153 0.099154 11.00000 0.02918 0.04097 = 0.15035 -0.01180 -0.00097 -0.00022 O3 4 0.016628 0.416277 0.113753 11.00000 0.07553 0.04543 = 0.28465 0.00161 0.06149 -0.00152 O4 4 0.081250 0.421719 0.084076 11.00000 0.05789 0.04543 = 0.07233 -0.01310 -0.03492 0.01329 C22 1 0.064788 0.172860 0.117609 11.00000 0.04632 0.04503 = 0.19914 -0.00592 0.02560 0.00021 O5 4 0.032312 0.154545 0.132406 11.00000 0.12764 0.04741 = 0.37256 -0.00451 0.13874 -0.00180 O6 4 0.100292 0.146779 0.106961 11.00000 0.07643 0.03401 = 0.09998 -0.00173 0.03216 0.00175 C1 1 0.057858 0.338298 0.101739 11.00000 0.05980 0.02972 = 0.13611 -0.03307 0.00461 -0.00506 C2 1 0.012940 0.308574 0.106289 11.00000 0.05107 0.04155 = 0.22640 -0.02126 0.01302 0.00572 AFIX 43 H2 2 -0.020485 0.324919 0.105371 11.00000 -1.20000 AFIX 0 C3 1 0.016102 0.256212 0.112060 11.00000 0.04353 0.04839 = 0.24827 -0.04483 0.01712 -0.01653 AFIX 43 H3 2 -0.014834 0.237334 0.116415 11.00000 -1.20000 AFIX 0 C4 1 0.064464 0.230171 0.111614 11.00000 0.05474 0.03316 = 0.15845 -0.01837 0.00637 -0.00995 C5 1 0.110425 0.258474 0.106639 11.00000 0.04601 0.04405 = 0.06133 -0.01296 -0.00290 0.00401 C6 1 0.105762 0.312167 0.099886 11.00000 0.04683 0.04005 = 0.07263 -0.00905 -0.00396 -0.01303 C7 1 0.166965 0.239417 0.107594 11.00000 0.06287 0.02886 = 0.04234 0.00405 -0.01028 -0.00636 AFIX 13 H7 2 0.169674 0.201301 0.112039 11.00000 -1.20000 AFIX 0 C8 1 0.159145 0.337792 0.095756 11.00000 0.04835 0.02823 = 0.05342 -0.00447 -0.00642 -0.00595 AFIX 13 H8 2 0.156361 0.375764 0.091017 11.00000 -1.20000 AFIX 0 C9 1 0.195537 0.274599 0.127917 11.00000 0.06716 0.02340 = 0.05504 -0.00775 0.01086 0.00352 C10 1 0.191328 0.328683 0.120649 11.00000 0.05641 0.03117 = 0.04879 -0.00786 -0.01294 0.01220 C11 1 0.216357 0.368257 0.135056 11.00000 0.05830 0.02611 = 0.08620 -0.02785 -0.01750 0.01055 AFIX 43 H11 2 0.214859 0.404287 0.130335 11.00000 -1.20000 AFIX 0 C12 1 0.244638 0.349004 0.157762 11.00000 0.06326 0.07479 = 0.07759 -0.03498 -0.01042 0.00393 AFIX 43 H12 2 0.263720 0.373435 0.168199 11.00000 -1.20000 AFIX 0 C13 1 0.245397 0.300383 0.164649 11.00000 0.07291 0.06925 = 0.05107 -0.00903 -0.00401 0.02102 AFIX 43 H13 2 0.263150 0.290555 0.180434 11.00000 -1.20000 AFIX 0 C14 1 0.220718 0.261660 0.149457 11.00000 0.07203 0.05396 = 0.05943 -0.00616 -0.00225 0.01020 AFIX 43 H14 2 0.222298 0.225988 0.154822 11.00000 -1.20000 AFIX 0 C15 1 0.189808 0.252072 0.080840 11.00000 0.04195 0.04486 = 0.06934 -0.00485 -0.00329 0.01515 C16 1 0.184570 0.305978 0.074459 11.00000 0.06256 0.03880 = 0.06409 -0.00051 -0.01402 -0.01253 C17 1 0.202800 0.323301 0.049914 11.00000 0.05843 0.06460 = 0.05547 -0.00132 -0.02178 -0.00354 AFIX 43 H17 2 0.199418 0.359013 0.044838 11.00000 -1.20000 AFIX 0 C18 1 0.226678 0.285973 0.032610 11.00000 0.06147 0.10015 = 0.04621 0.00844 0.00869 -0.01057 AFIX 43 H18 2 0.239348 0.296758 0.015769 11.00000 -1.20000 AFIX 0 C19 1 0.231258 0.235620 0.040109 11.00000 0.07448 0.06232 = 0.05725 -0.02463 0.00245 0.00567 AFIX 43 H19 2 0.246608 0.211110 0.028245 11.00000 -1.20000 AFIX 0 C20 1 0.214452 0.218801 0.064295 11.00000 0.05547 0.06099 = 0.07468 -0.01038 -0.00716 0.00983 AFIX 43 H20 2 0.220153 0.183458 0.069498 11.00000 -1.20000 AFIX 0 SAME C21 > C20 C43 1 -0.316973 -0.024427 0.129210 11.00000 0.03383 0.08000 = 0.04334 -0.01278 0.01206 -0.00869 O7 4 -0.339469 0.003121 0.146845 11.00000 0.05394 0.07800 = 0.14023 -0.06102 0.03572 -0.03477 O8 4 -0.335823 -0.063470 0.117134 11.00000 0.03281 0.07819 = 0.04491 0.00575 0.00406 -0.00088 C44 1 -0.094480 0.014010 0.117975 11.00000 0.05396 0.12748 = 0.06108 -0.01414 0.01876 -0.00576 O9 4 -0.072235 0.038922 0.133728 11.00000 0.04591 0.36105 = 0.14928 -0.11740 0.01454 -0.06221 O10 4 -0.070527 -0.013078 0.100787 11.00000 0.03687 0.06359 = 0.13945 -0.00016 0.01828 -0.00709 C23 1 -0.260819 -0.012307 0.124465 11.00000 0.02936 0.08092 = 0.03687 -0.00328 0.00292 -0.00154 C24 1 -0.228998 0.002738 0.145560 11.00000 0.02868 0.08304 = 0.05579 -0.01266 0.01519 -0.00524 AFIX 43 H24 2 -0.244776 0.006720 0.162493 11.00000 -1.20000 AFIX 0 C25 1 -0.177993 0.011833 0.143415 11.00000 0.03739 0.09967 = 0.06064 -0.02954 -0.00391 -0.00595 AFIX 43 H25 2 -0.158175 0.020609 0.158725 11.00000 -1.20000 AFIX 0 C26 1 -0.152951 0.008563 0.118542 11.00000 0.04789 0.08969 = 0.04780 0.00916 0.00849 -0.00880 C27 1 -0.183753 -0.004017 0.096403 11.00000 0.04473 0.04918 = 0.06729 -0.00269 0.01655 -0.00680 C28 1 -0.237495 -0.016203 0.099860 11.00000 0.03558 0.05221 = 0.03859 -0.00049 0.00443 -0.01609 C29 1 -0.166020 -0.008145 0.067416 11.00000 0.04648 0.04428 = 0.04586 -0.00263 0.01878 0.00087 AFIX 13 H29 2 -0.127640 -0.001564 0.065088 11.00000 -1.20000 AFIX 0 C30 1 -0.264595 -0.026076 0.072948 11.00000 0.04341 0.05195 = 0.04549 0.00149 -0.00172 -0.00307 AFIX 13 H30 2 -0.302904 -0.033246 0.075126 11.00000 -1.20000 AFIX 0 C31 1 -0.200923 0.031779 0.051863 11.00000 0.06773 0.03800 = 0.05081 -0.00068 0.01182 0.00215 C32 1 -0.254951 0.019748 0.055248 11.00000 0.07088 0.03189 = 0.04042 -0.00423 -0.00760 0.01341 C33 1 -0.294240 0.050884 0.043452 11.00000 0.08166 0.04354 = 0.05006 -0.01475 -0.01030 -0.00064 AFIX 43 H33 2 -0.330612 0.045384 0.046422 11.00000 -1.20000 AFIX 0 C34 1 -0.274606 0.091279 0.026704 11.00000 0.08773 0.03416 = 0.08515 0.00344 -0.01396 0.01109 AFIX 43 H34 2 -0.299233 0.113416 0.018081 11.00000 -1.20000 AFIX 0 C35 1 -0.225131 0.099707 0.022496 11.00000 0.11646 0.03576 = 0.06807 0.00290 0.01494 0.02065 AFIX 43 H35 2 -0.214474 0.126290 0.010459 11.00000 -1.20000 AFIX 0 C36 1 -0.187545 0.069590 0.035712 11.00000 0.08087 0.04627 = 0.06399 -0.00720 0.02673 0.01252 AFIX 43 H36 2 -0.151416 0.076755 0.032896 11.00000 -1.20000 AFIX 0 C37 1 -0.182341 -0.061863 0.058437 11.00000 0.05616 0.06314 = 0.02793 0.00561 0.01114 0.00897 C38 1 -0.236677 -0.071476 0.061161 11.00000 0.07171 0.04145 = 0.04424 -0.00156 -0.00717 0.00258 C39 1 -0.256666 -0.120492 0.054074 11.00000 0.09813 0.04414 = 0.05649 -0.00483 -0.00887 0.00859 AFIX 43 H39 2 -0.292057 -0.129482 0.057798 11.00000 -1.20000 AFIX 0 C40 1 -0.221782 -0.157658 0.040775 11.00000 0.08188 0.04850 = 0.08700 -0.02402 -0.03547 0.02718 AFIX 43 H40 2 -0.234447 -0.190249 0.034281 11.00000 -1.20000 AFIX 0 C41 1 -0.172144 -0.144268 0.038135 11.00000 0.08417 0.07441 = 0.07988 -0.00573 0.01776 0.03265 AFIX 43 H41 2 -0.149321 -0.168467 0.029661 11.00000 -1.20000 AFIX 0 C42 1 -0.150910 -0.097211 0.046889 11.00000 0.06181 0.04577 = 0.06130 0.00355 0.01426 0.01028 AFIX 43 H42 2 -0.114581 -0.090180 0.044717 11.00000 -1.20000 AFIX 0 SAME C21 > C20 C65 1 0.002800 -0.458900 0.044890 11.00000 0.06222 0.03998 = 0.04079 0.00677 -0.01060 0.00000 O11 4 -0.016198 -0.420352 0.057377 11.00000 0.05172 0.07371 = 0.03003 -0.01055 -0.00537 -0.00400 O12 4 0.023297 0.505239 0.057086 11.00000 0.20951 0.06971 = 0.06764 -0.00754 -0.08113 0.04007 C66 1 -0.455489 -0.031042 0.067888 11.00000 0.06897 0.07710 = 0.02840 0.00200 -0.00516 0.02277 O13 4 -0.419560 -0.057617 0.076256 11.00000 0.06720 0.05792 = 0.03004 -0.00438 -0.00481 0.01610 O14 4 0.013442 0.504843 0.168803 11.00000 0.13825 0.27638 = 0.03155 -0.02680 0.02337 -0.11626 C45 1 -0.007183 -0.463291 0.015970 11.00000 0.05198 0.04426 = 0.04037 0.00006 -0.00714 -0.00138 C46 1 -0.025186 -0.417146 0.003113 11.00000 0.05866 0.05610 = 0.02920 -0.00490 -0.00856 0.00702 AFIX 43 H46 2 -0.033511 -0.386792 0.013181 11.00000 -1.20000 AFIX 0 C47 1 -0.030347 -0.416683 -0.023259 11.00000 0.06808 0.06024 = 0.03191 0.00266 -0.01620 0.01800 AFIX 43 H47 2 -0.036707 -0.384176 -0.031871 11.00000 -1.20000 AFIX 0 C48 1 -0.461271 -0.026827 0.038377 11.00000 0.05951 0.06165 = 0.02869 0.00148 0.00069 0.00868 C49 1 -0.507949 -0.009926 0.026433 11.00000 0.05271 0.04642 = 0.04387 -0.00098 0.00701 -0.00080 C50 1 -0.000729 -0.508193 0.001186 11.00000 0.05981 0.04925 = 0.03113 -0.00030 -0.01849 -0.00320 C51 1 -0.561950 -0.002360 0.038896 11.00000 0.05165 0.05229 = 0.03053 0.01845 0.00795 -0.00717 AFIX 13 H51 2 -0.562018 -0.009158 0.058410 11.00000 -1.20000 AFIX 0 C52 1 0.015575 -0.562752 0.010577 11.00000 0.07416 0.04833 = 0.03798 -0.00118 -0.01243 -0.01802 AFIX 13 H52 2 0.022245 -0.563254 0.030101 11.00000 -1.20000 AFIX 0 C53 1 -0.600294 -0.038445 0.023647 11.00000 0.05319 0.05356 = 0.05538 0.00008 0.01996 -0.00306 C54 1 -0.026987 -0.600538 0.003072 11.00000 0.07707 0.05796 = 0.05413 -0.01173 0.00966 -0.01472 C55 1 -0.050799 -0.636617 0.020200 11.00000 0.13531 0.05975 = 0.05813 0.00796 0.00827 -0.01228 AFIX 43 H55 2 -0.043009 -0.639188 0.038561 11.00000 -1.20000 AFIX 0 C56 1 -0.088179 -0.669153 0.006908 11.00000 0.14243 0.08549 = 0.10669 0.00664 0.00593 -0.02549 AFIX 43 H56 2 -0.102242 -0.697692 0.016699 11.00000 -1.20000 AFIX 0 C57 1 -0.104551 -0.663487 -0.016993 11.00000 0.20813 0.10551 = 0.13368 0.03477 -0.06049 -0.10472 AFIX 43 H57 2 -0.136464 -0.678129 -0.023282 11.00000 -1.20000 AFIX 0 C58 1 -0.634697 -0.072027 0.032329 11.00000 0.09519 0.08369 = 0.07838 0.02755 0.02395 -0.02347 AFIX 43 H58 2 -0.639986 -0.073809 0.050940 11.00000 -1.20000 AFIX 0 C59 1 -0.576569 0.052583 0.032225 11.00000 0.03269 0.06815 = 0.04333 0.00068 0.00449 0.00140 C60 1 0.062294 -0.578041 -0.004281 11.00000 0.07401 0.04676 = 0.05842 -0.00651 -0.02770 -0.00108 C61 1 0.111066 -0.592638 0.004805 11.00000 0.08211 0.04641 = 0.07990 -0.00802 -0.03735 0.02030 AFIX 43 H61 2 0.118255 -0.595435 0.023220 11.00000 -1.20000 AFIX 0 C62 1 0.150110 -0.603322 -0.014442 11.00000 0.07151 0.10943 = 0.09566 -0.01103 -0.03413 0.02248 AFIX 43 H62 2 0.185623 -0.606664 -0.009015 11.00000 -1.20000 AFIX 0 C63 1 0.137978 -0.608819 -0.040173 11.00000 0.08722 0.08491 = 0.10166 0.00236 -0.02531 0.02827 AFIX 43 H63 2 0.162674 -0.623711 -0.052088 11.00000 -1.20000 AFIX 0 C64 1 -0.592826 0.089675 0.049247 11.00000 0.07442 0.08359 = 0.05501 0.00308 0.01019 0.01765 AFIX 43 H64 2 -0.593288 0.082494 0.067716 11.00000 -1.20000 AFIX 0 SAME C21 > C20 C87 1 0.034056 -0.328816 0.121642 11.00000 0.06814 0.03262 = 0.07105 -0.00416 -0.01038 0.00203 O15 4 0.069562 -0.350925 0.135004 11.00000 0.09027 0.03533 = 0.05014 -0.00645 -0.01634 0.00874 O16 4 0.002584 -0.350739 0.105995 11.00000 0.06130 0.05667 = 0.09329 -0.03172 -0.02717 0.00709 C88 1 0.042454 -0.101893 0.125849 11.00000 0.06738 0.03130 = 0.05131 -0.00744 -0.02064 0.00438 O17 4 0.059531 -0.082628 0.146220 11.00000 0.09042 0.03212 = 0.08005 0.00583 -0.01851 0.00327 O18 4 0.034076 -0.077207 0.104618 11.00000 0.06718 0.03929 = 0.06903 0.00122 -0.00173 0.00492 C67 1 0.029964 -0.270025 0.122753 11.00000 0.08183 0.03483 = 0.06396 -0.00889 -0.00989 0.01074 C68 1 0.067878 -0.243546 0.138100 11.00000 0.06053 0.04441 = 0.07447 -0.00805 -0.01451 0.00890 AFIX 43 H68 2 0.092301 -0.264086 0.147811 11.00000 -1.20000 AFIX 0 C69 1 0.071595 -0.191340 0.139836 11.00000 0.09826 0.06491 = 0.09451 0.00308 -0.05504 0.00068 AFIX 43 H69 2 0.097503 -0.175324 0.150673 11.00000 -1.20000 AFIX 0 C70 1 0.035679 -0.160587 0.125005 11.00000 0.11776 0.04554 = 0.08420 -0.00385 -0.03089 0.02943 C71 1 -0.003087 -0.183766 0.109544 11.00000 0.07370 0.06346 = 0.05482 0.00085 0.00052 0.00389 C72 1 -0.005897 -0.239658 0.109453 11.00000 0.06506 0.05150 = 0.05505 -0.01847 -0.01554 0.01751 C73 1 -0.043251 -0.157645 0.091656 11.00000 0.04830 0.06215 = 0.05626 0.01223 -0.00495 0.01274 AFIX 13 H73 2 -0.038125 -0.118845 0.090429 11.00000 -1.20000 AFIX 0 C74 1 -0.054319 -0.256845 0.094110 11.00000 0.06531 0.05952 = 0.06490 -0.01292 -0.00419 0.00124 AFIX 13 H74 2 -0.059078 -0.295727 0.095010 11.00000 -1.20000 AFIX 0 C75 1 -0.098273 -0.172693 0.103138 11.00000 0.08872 0.05404 = 0.03596 0.01501 -0.00083 -0.00091 C76 1 -0.101288 -0.228628 0.105145 11.00000 0.08142 0.04567 = 0.07660 -0.00943 -0.01277 -0.00360 C77 1 -0.145585 -0.251843 0.116020 11.00000 0.09567 0.07194 = 0.08719 -0.00637 -0.00166 -0.00671 AFIX 43 H77 2 -0.150439 -0.288729 0.116976 11.00000 -1.20000 AFIX 0 C78 1 -0.182832 -0.215223 0.125550 11.00000 0.14178 0.10549 = 0.11693 -0.00845 0.02721 0.01032 AFIX 43 H78 2 -0.210573 -0.228703 0.136106 11.00000 -1.20000 AFIX 0 C79 1 -0.182759 -0.164896 0.121254 11.00000 0.11240 0.11499 = 0.08053 0.00376 0.00773 0.01513 AFIX 43 H79 2 -0.212851 -0.144098 0.124812 11.00000 -1.20000 AFIX 0 C80 1 -0.136577 -0.142426 0.111164 11.00000 0.09417 0.07735 = 0.07050 0.01297 0.00666 -0.00359 AFIX 43 H80 2 -0.133162 -0.105383 0.110170 11.00000 -1.20000 AFIX 0 C81 1 -0.037577 -0.184373 0.065362 11.00000 0.05051 0.09330 = 0.04548 0.00981 -0.00487 0.01318 C82 1 -0.047369 -0.239057 0.066372 11.00000 0.06674 0.08664 = 0.05188 -0.01907 -0.01139 0.02078 C83 1 -0.043247 -0.266175 0.042807 11.00000 0.06704 0.11915 = 0.05736 -0.01922 -0.01701 0.03525 AFIX 43 H83 2 -0.047143 -0.303219 0.042554 11.00000 -1.20000 AFIX 0 C84 1 -0.033138 -0.238428 0.018885 11.00000 0.07755 0.16327 = 0.06688 -0.03639 0.00490 0.02438 AFIX 43 H84 2 -0.035429 -0.256130 0.002364 11.00000 -1.20000 AFIX 0 C85 1 -0.020408 -0.187487 0.019534 11.00000 0.08155 0.13071 = 0.06595 0.00642 0.00357 0.02177 AFIX 43 H85 2 -0.005447 -0.171201 0.004387 11.00000 -1.20000 AFIX 0 C86 1 -0.028955 -0.159220 0.041901 11.00000 0.06867 0.10532 = 0.05459 -0.00504 -0.01173 0.02642 AFIX 43 H86 2 -0.028936 -0.121992 0.041227 11.00000 -1.20000 AFIX 0 SAME C21 > C20 C109 1 0.407234 -0.016607 0.131685 11.00000 0.03003 0.07210 = 0.04805 -0.00725 0.00576 0.01687 O19 4 0.432488 0.018220 0.119461 11.00000 0.02605 0.08081 = 0.07931 0.00098 -0.00306 0.00046 O20 4 0.426109 -0.055635 0.143093 11.00000 0.03313 0.08038 = 0.05890 0.00341 -0.00315 0.01590 C110 1 0.182770 0.015195 0.132108 11.00000 0.02890 0.08713 = 0.06075 0.01963 -0.00514 0.02039 O21 4 0.168095 0.049501 0.116710 11.00000 0.01751 0.09937 = 0.07848 0.03595 0.00521 0.02073 O22 4 0.152706 -0.011682 0.146353 11.00000 0.03348 0.09062 = 0.10191 0.02862 0.00563 -0.00888 C89 1 0.349121 -0.010239 0.132925 11.00000 0.02428 0.09496 = 0.06372 -0.00424 -0.01176 0.00750 C90 1 0.323331 0.011727 0.111011 11.00000 0.03784 0.09744 = 0.07092 0.00548 -0.00228 0.00249 AFIX 43 H90 2 0.343139 0.022149 0.095964 11.00000 -1.20000 AFIX 0 C91 1 0.271306 0.018207 0.110990 11.00000 0.03309 0.11474 = 0.07539 0.04983 -0.01353 -0.01451 AFIX 43 H91 2 0.254574 0.031722 0.095621 11.00000 -1.20000 AFIX 0 C92 1 0.241067 0.005433 0.133207 11.00000 0.02247 0.09531 = 0.06413 0.03636 -0.00486 0.01387 C93 1 0.264194 -0.017542 0.155451 11.00000 0.03734 0.05609 = 0.04574 -0.00081 -0.00478 0.00349 C94 1 0.319552 -0.025898 0.154602 11.00000 0.04187 0.07853 = 0.05528 0.01245 -0.00795 0.01950 C95 1 0.239324 -0.036907 0.180535 11.00000 0.04447 0.09609 = 0.05586 0.02097 -0.00079 0.01518 AFIX 13 H95 2 0.200268 -0.033422 0.180370 11.00000 -1.20000 AFIX 0 C96 1 0.338976 -0.047809 0.180604 11.00000 0.06649 0.11833 = 0.04324 0.02183 0.00946 0.04281 AFIX 13 H96 2 0.377932 -0.052283 0.180519 11.00000 -1.20000 AFIX 0 C97 1 0.265307 -0.006000 0.203691 11.00000 0.04892 0.09481 = 0.05951 0.00207 0.00085 0.01189 C98 1 0.321741 -0.010959 0.202210 11.00000 0.05654 0.13404 = 0.04825 0.00912 0.01114 0.01912 C99 1 0.353042 0.015490 0.220486 11.00000 0.08673 0.15321 = 0.05802 0.00499 0.01403 -0.00449 AFIX 43 H99 2 0.390237 0.013764 0.219920 11.00000 -1.20000 AFIX 0 C100 1 0.326025 0.045199 0.240023 11.00000 0.10205 0.14986 = 0.06479 -0.00895 0.00948 -0.01948 AFIX 43 H100 2 0.345889 0.060605 0.253915 11.00000 -1.20000 AFIX 0 C101 1 0.275733 0.052364 0.239875 11.00000 0.09814 0.13501 = 0.05804 -0.00821 0.00535 -0.02953 AFIX 43 H101 2 0.259718 0.074986 0.252451 11.00000 -1.20000 AFIX 0 C102 1 0.245035 0.026019 0.220718 11.00000 0.06747 0.13311 = 0.04899 -0.00672 0.02355 0.02635 AFIX 43 H102 2 0.208280 0.032040 0.220342 11.00000 -1.20000 AFIX 0 C103 1 0.257134 -0.092988 0.183628 11.00000 0.10685 0.10710 = 0.05071 0.02867 0.01425 0.00764 C104 1 0.311992 -0.098369 0.184467 11.00000 0.08297 0.10455 = 0.05042 0.03262 0.00605 0.03686 C105 1 0.332395 -0.147581 0.186449 11.00000 0.14677 0.15594 = 0.07762 0.02688 0.02604 0.08243 AFIX 43 H105 2 0.369386 -0.151941 0.186766 11.00000 -1.20000 AFIX 0 C106 1 0.298968 -0.193462 0.188088 11.00000 0.21711 0.14233 = 0.11454 0.05593 0.06696 0.07189 AFIX 43 H106 2 0.313343 -0.227815 0.188564 11.00000 -1.20000 AFIX 0 C107 1 0.246647 -0.185531 0.188912 11.00000 0.14285 0.09885 = 0.10814 0.01182 0.01976 -0.00622 AFIX 43 H107 2 0.223613 -0.214703 0.190160 11.00000 -1.20000 AFIX 0 C108 1 0.226348 -0.135410 0.187955 11.00000 0.11650 0.11503 = 0.06600 0.00997 0.00903 -0.03332 AFIX 43 H108 2 0.189738 -0.130519 0.190401 11.00000 -1.20000 AFIX 0 C111 1 0.057278 0.039507 0.056726 11.00000 0.04377 0.08999 = 0.07103 0.03020 -0.01135 -0.02785 O23 4 0.018143 0.012378 0.065776 11.00000 0.08417 0.13425 = 0.05235 0.03663 -0.00976 -0.06509 O24 4 0.092605 0.056459 0.069626 11.00000 0.04439 0.07943 = 0.04425 0.00449 0.00503 -0.02673 C112 1 0.051884 0.049363 0.028407 11.00000 0.07302 0.08876 = 0.06269 0.03941 -0.00790 -0.03507 C113 1 0.019951 0.015341 0.013081 11.00000 0.09659 0.10922 = 0.07137 0.03988 -0.03189 -0.06856 AFIX 43 H113 2 0.001151 -0.011758 0.021831 11.00000 -1.20000 AFIX 0 C114 1 0.085638 0.082704 0.013360 11.00000 0.05600 0.06596 = 0.04071 -0.00062 -0.01098 -0.02165 C115 1 0.125035 0.121731 0.025521 11.00000 0.04803 0.06436 = 0.04513 -0.00627 -0.00418 -0.01375 AFIX 13 H115 2 0.126240 0.120165 0.045310 11.00000 -1.20000 AFIX 0 C116 1 0.178418 0.107831 0.012307 11.00000 0.04197 0.03397 = 0.04209 0.00957 -0.01744 -0.01773 C117 1 0.221808 0.091031 0.026553 11.00000 0.05379 0.02283 = 0.05111 0.01014 -0.02116 -0.01259 AFIX 43 H117 2 0.221609 0.088657 0.045338 11.00000 -1.20000 AFIX 0 C118 1 0.106088 0.176919 0.014593 11.00000 0.03529 0.06166 = 0.04553 -0.00079 0.00322 -0.01467 C119 1 0.096125 0.218980 0.029676 11.00000 0.03229 0.06775 = 0.06063 -0.00065 -0.00900 0.00083 AFIX 43 H119 2 0.097817 0.217619 0.048467 11.00000 -1.20000 AFIX 0 C120 1 0.265241 0.078004 0.011669 11.00000 0.06722 0.04326 = 0.08091 -0.01614 -0.00041 0.00872 AFIX 43 H120 2 0.295604 0.065322 0.020494 11.00000 -1.20000 AFIX 0 C121 1 0.082734 0.266259 0.015767 11.00000 0.07384 0.06342 = 0.06549 -0.01507 -0.00800 0.02392 AFIX 43 H121 2 0.077156 0.297964 0.025238 11.00000 -1.20000 AFIX 0 PART 1 SAME C111 > C121 C122 1 0.020804 0.036624 0.193992 41.00000 0.09051 0.09072 = 0.05922 0.00038 0.01743 -0.00412 O26A 4 0.061834 0.008331 0.186728 41.00000 0.07475 0.08722 = 0.06333 -0.00653 0.01455 -0.00926 O27A 4 -0.000337 0.070468 0.181940 41.00000 0.06524 0.04845 = 0.04871 -0.00161 0.00286 -0.00416 C123 1 0.011771 0.029632 0.222749 41.00000 0.15012 0.11145 = 0.07184 -0.00037 0.00913 0.03096 C124 1 0.047242 0.004701 0.239083 41.00000 0.15922 0.07289 = 0.06260 -0.00010 0.02227 0.02180 C125 1 -0.014205 0.068442 0.238033 41.00000 0.17669 0.14244 = 0.08861 0.00198 0.04834 0.03833 C126 1 -0.062260 0.100995 0.228956 41.00000 0.16987 0.12440 = 0.11740 -0.01288 0.05245 0.04075 AFIX 13 H126 2 -0.057053 0.114915 0.210620 41.00000 -1.20000 AFIX 0 C127 1 -0.108526 0.061297 0.229854 41.00000 0.14162 0.18279 = 0.11962 -0.01831 0.06377 0.03986 C128 1 -0.150383 0.073519 0.213884 41.00000 0.07904 0.17692 = 0.15210 -0.01521 0.06952 0.01656 AFIX 43 H128 2 -0.146577 0.088408 0.196736 41.00000 -1.20000 AFIX 0 C129 1 -0.060544 0.147365 0.250382 41.00000 0.16354 0.09927 = 0.11777 -0.03006 0.01670 0.01971 C130 1 -0.056455 0.196848 0.242022 41.00000 0.14564 0.08201 = 0.11183 -0.00395 -0.03021 0.00855 AFIX 43 H130 2 -0.062355 0.205199 0.223922 41.00000 -1.20000 AFIX 0 C131 1 -0.198904 0.062085 0.225130 41.00000 0.14137 0.18141 = 0.14782 -0.01079 0.07510 0.03371 AFIX 43 H131 2 -0.218696 0.087148 0.215439 41.00000 -1.20000 AFIX 0 C132 1 -0.042807 0.238184 0.260952 41.00000 0.15222 0.09938 = 0.14000 -0.01522 -0.02738 0.01486 AFIX 43 H132 2 -0.028638 0.272524 0.262354 41.00000 -1.20000 AFIX 0 PART 2 SAME C111 > C121 C133 1 0.010353 0.021637 0.194055 -41.00000 0.09051 0.09072 = 0.05922 0.00038 0.01743 -0.00412 O26B 4 0.050538 -0.008716 0.187839 -41.00000 0.07475 0.08722 = 0.06333 -0.00653 0.01455 -0.00926 O27B 4 -0.015369 0.047896 0.179365 -41.00000 0.06524 0.04845 = 0.04871 -0.00161 0.00286 -0.00416 C134 1 -0.005666 0.011512 0.221724 -41.00000 0.15012 0.11145 = 0.07184 -0.00037 0.00913 0.03096 C135 1 0.009185 -0.032969 0.235935 -41.00000 0.15922 0.07289 = 0.06260 -0.00010 0.02227 0.02180 AFIX 43 H135 2 0.006336 -0.068645 0.230712 -41.00000 -1.20000 AFIX 0 C136 1 -0.047062 0.038942 0.234087 -41.00000 0.17669 0.14244 = 0.08861 0.00198 0.04834 0.03833 C137 1 -0.076917 0.089173 0.225940 -41.00000 0.16987 0.12440 = 0.11740 -0.01288 0.05245 0.04075 AFIX 13 H137 2 -0.071657 0.098995 0.206943 -41.00000 -1.20000 AFIX 0 C138 1 -0.057237 0.132741 0.246093 -41.00000 0.16354 0.09927 = 0.11777 -0.03006 0.01670 0.01971 C139 1 -0.040473 0.178253 0.234505 -41.00000 0.14564 0.08201 = 0.11183 -0.00395 -0.03021 0.00855 AFIX 43 H139 2 -0.032013 0.178398 0.216174 -41.00000 -1.20000 AFIX 0 C140 1 -0.134582 0.070024 0.232302 -41.00000 0.14162 0.18279 = 0.11962 -0.01831 0.06377 0.03986 C141 1 -0.172617 0.066437 0.214512 -41.00000 0.14137 0.18141 = 0.14782 -0.01079 0.07510 0.03371 AFIX 43 H141 2 -0.167173 0.076283 0.196567 -41.00000 -1.20000 AFIX 0 C142 1 -0.035586 0.224290 0.249048 -41.00000 0.15222 0.09938 = 0.14000 -0.01522 -0.02738 0.01486 AFIX 43 H142 2 -0.024925 0.255857 0.240630 -41.00000 -1.20000 AFIX 0 C143 1 -0.223649 0.046566 0.223704 -41.00000 0.07904 0.17692 = 0.15210 -0.01521 0.06952 0.01656 AFIX 43 H143 2 -0.253030 0.041690 0.212397 -41.00000 -1.20000 AFIX 0 MOLE 2 PART 1 SAME O31 > C155 O33A 4 -0.024562 0.592369 0.158018 -31.00000 0.22749 0.16642 = 0.12757 0.06878 -0.04764 -0.04009 C159 1 -0.056721 0.630138 0.158848 -31.00000 0.14846 0.14402 = 0.14410 0.00498 -0.00133 -0.00475 AFIX 43 H159 2 -0.086591 0.630050 0.147601 -31.00000 -1.20000 AFIX 0 N6A 3 -0.048804 0.670264 0.175533 -31.00000 0.17907 0.12917 = 0.10326 0.00883 -0.02155 -0.03892 C160 1 -0.001851 0.666374 0.191681 -31.00000 0.16491 0.16120 = 0.14393 0.00852 -0.00137 -0.00730 AFIX 33 H16A 2 -0.005959 0.688013 0.207592 -31.00000 -1.50000 H16B 2 0.028434 0.678729 0.181488 -31.00000 -1.50000 H16C 2 0.003667 0.629752 0.196862 -31.00000 -1.50000 AFIX 0 C161 1 -0.074007 0.716134 0.178930 -31.00000 0.16491 0.16120 = 0.14393 0.00852 -0.00137 -0.00730 AFIX 33 H16D 2 -0.075407 0.724610 0.197857 -31.00000 -1.50000 H16E 2 -0.109746 0.713259 0.171944 -31.00000 -1.50000 H16F 2 -0.055223 0.743936 0.169465 -31.00000 -1.50000 AFIX 0 PART 2 SAME O31 > C155 O33B 4 -0.216309 0.663476 0.162324 31.00000 0.22749 0.16642 = 0.12757 0.06878 -0.04764 -0.04009 C162 1 -0.184853 0.686285 0.177924 31.00000 0.19013 0.14099 = 0.06449 -0.00358 0.04111 -0.04276 AFIX 43 H162 2 -0.196149 0.694067 0.195425 31.00000 -1.20000 AFIX 0 N6B 3 -0.135740 0.699972 0.170568 31.00000 0.17907 0.12917 = 0.10326 0.00883 -0.02155 -0.03892 C163 1 -0.120095 0.687447 0.144001 31.00000 0.14846 0.14402 = 0.14410 0.00498 -0.00133 -0.00475 AFIX 33 H16G 2 -0.084515 0.672933 0.144171 31.00000 -1.50000 H16H 2 -0.120733 0.719301 0.133144 31.00000 -1.50000 H16I 2 -0.144353 0.661553 0.136544 31.00000 -1.50000 AFIX 0 C164 1 -0.097507 0.726580 0.183522 31.00000 0.16491 0.16120 = 0.14393 0.00852 -0.00137 -0.00730 AFIX 33 H16J 2 -0.063677 0.709382 0.180472 31.00000 -1.50000 H16K 2 -0.105171 0.726909 0.202549 31.00000 -1.50000 H16L 2 -0.096041 0.762681 0.176908 31.00000 -1.50000 AFIX 0 MOLE 6 PART 1 SAME O31 > C155 O37A 4 -0.103237 0.340550 0.145109 21.00000 0.09121 0.11730 = 0.10869 0.01942 -0.03668 -0.01790 C174 1 -0.115317 0.361076 0.123490 21.00000 0.04747 0.09185 = 0.09012 -0.00919 -0.02740 -0.00220 AFIX 43 H174 2 -0.092026 0.385460 0.115491 21.00000 -1.20000 AFIX 0 N10A 3 -0.161060 0.349168 0.111250 21.00000 0.10033 0.14947 = 0.12846 -0.03640 -0.04028 -0.02396 C175 1 -0.204575 0.342721 0.129783 21.00000 0.06547 0.09206 = 0.11189 0.00321 0.00859 -0.02727 AFIX 33 H17J 2 -0.237019 0.336400 0.119880 21.00000 -1.50000 H17K 2 -0.208367 0.374608 0.140450 21.00000 -1.50000 H17L 2 -0.197535 0.312828 0.141456 21.00000 -1.50000 AFIX 0 C176 1 -0.177913 0.375577 0.089160 21.00000 0.14917 0.10432 = 0.11370 0.00126 -0.03101 0.03198 AFIX 33 H17M 2 -0.200773 0.352706 0.078669 21.00000 -1.50000 H17N 2 -0.147575 0.385990 0.078466 21.00000 -1.50000 H17O 2 -0.197433 0.406905 0.094563 21.00000 -1.50000 AFIX 0 PART 2 SAME O31 > C155 O37B 4 -0.102092 0.267480 0.108734 -21.00000 0.24747 0.15763 = 0.32254 0.19058 0.04062 0.06063 C177 1 -0.136042 0.296233 0.098708 -21.00000 0.10039 0.15861 = 0.18371 -0.01067 -0.05232 -0.05894 AFIX 43 H177 2 -0.164303 0.279284 0.089930 -21.00000 -1.20000 AFIX 0 N10B 3 -0.136768 0.348196 0.099035 -21.00000 0.06181 0.11937 = 0.12606 -0.00519 0.00628 -0.02638 C178 1 -0.127300 0.376917 0.074959 -21.00000 0.10527 0.12081 = 0.18391 0.00196 0.01087 0.02668 AFIX 33 H17P 2 -0.133661 0.414320 0.078046 -21.00000 -1.50000 H17Q 2 -0.150936 0.364231 0.061055 -21.00000 -1.50000 H17R 2 -0.090854 0.371758 0.069381 -21.00000 -1.50000 AFIX 0 C179 1 -0.158072 0.381517 0.117087 -21.00000 0.12582 0.16095 = 0.08793 0.03509 0.00448 -0.05249 AFIX 33 H17S 2 -0.130367 0.403310 0.124820 -21.00000 -1.50000 H17T 2 -0.175239 0.361252 0.131121 -21.00000 -1.50000 H17U 2 -0.183970 0.404014 0.108336 -21.00000 -1.50000 AFIX 0 MOLE 7 SAME O31 > C155 O38 4 0.105488 0.601465 0.081254 11.00000 0.23128 0.14086 = 0.16410 0.06139 0.07838 -0.06968 C180 1 0.093265 0.641417 0.068101 11.00000 0.12640 0.17040 = 0.06723 -0.01512 0.04059 -0.03213 AFIX 43 H180 2 0.066297 0.637990 0.055232 11.00000 -1.20000 AFIX 0 N11 3 0.115623 0.688375 0.070990 11.00000 0.08266 0.07453 = 0.10769 0.02270 0.00651 -0.02526 C181 1 0.159546 0.693343 0.089647 11.00000 0.09983 0.14590 = 0.19124 0.09340 -0.03466 -0.05134 AFIX 33 H18A 2 0.173402 0.729163 0.088979 11.00000 -1.50000 H18B 2 0.187256 0.668526 0.084774 11.00000 -1.50000 H18C 2 0.147287 0.685657 0.107635 11.00000 -1.50000 AFIX 0 C182 1 0.110050 0.732248 0.054904 11.00000 0.06512 0.21128 = 0.17042 0.15721 -0.02519 -0.03388 AFIX 33 H18D 2 0.135969 0.758767 0.059999 11.00000 -1.50000 H18E 2 0.074677 0.746678 0.057002 11.00000 -1.50000 H18F 2 0.115575 0.722237 0.036365 11.00000 -1.50000 AFIX 0 HKLF 4 REM cu_mm164_0m in P4(3)2(1)2 REM R1 = 0.0826 for 26141 Fo > 4sig(Fo) and 0.0894 for all 29024 data REM 1960 parameters refined using 3297 restraints END WGHT 0.1610 83.1438 REM Highest difference peak 2.605, deepest hole -0.678, 1-sigma level 0.123 Q1 1 0.0266 0.1044 0.1543 11.00000 0.05 2.60 Q2 1 -0.0050 0.0230 0.1101 11.00000 0.05 1.19 Q3 1 -0.2554 0.6545 0.1509 11.00000 0.05 1.13 Q4 1 -0.2182 0.6271 0.1393 11.00000 0.05 1.09 Q5 1 0.0136 0.1535 0.1147 11.00000 0.05 0.74 Q6 1 -0.4065 -0.1044 0.1183 11.00000 0.05 0.66 Q7 1 -0.0994 0.6600 0.1745 11.00000 0.05 0.66 Q8 1 0.0133 0.4227 0.0978 11.00000 0.05 0.65 Q9 1 -0.2552 0.6769 0.1743 11.00000 0.05 0.65 Q10 1 0.0100 -0.0098 0.1798 11.00000 0.05 0.65 Q11 1 -0.0060 0.5082 0.1240 11.00000 0.05 0.59 Q12 1 -0.0369 0.1078 0.1549 11.00000 0.05 0.57 Q13 1 -0.1108 0.6337 0.1551 11.00000 0.05 0.53 Q14 1 0.0029 0.2797 0.1654 11.00000 0.05 0.53 Q15 1 0.0000 0.0552 0.0713 11.00000 0.05 0.53 Q16 1 0.0260 0.1114 0.2434 11.00000 0.05 0.52 Q17 1 0.0142 0.0695 0.1051 11.00000 0.05 0.52 Q18 1 0.0320 0.4880 0.1707 11.00000 0.05 0.52 Q19 1 -0.1136 0.1598 0.0817 11.00000 0.05 0.50 Q20 1 0.0338 0.1541 0.1414 11.00000 0.05 0.49 Q21 1 0.0014 0.5299 0.1668 11.00000 0.05 0.49 Q22 1 0.0242 0.4953 0.0849 11.00000 0.05 0.49 Q23 1 0.0252 -0.3503 0.1399 11.00000 0.05 0.49 Q24 1 -0.0690 0.0687 0.1249 11.00000 0.05 0.48 Q25 1 -0.1281 0.2503 0.0570 11.00000 0.05 0.48 Q26 1 -0.0946 0.0017 0.2125 11.00000 0.05 0.48 Q27 1 0.0187 -0.0968 0.1540 11.00000 0.05 0.47 Q28 1 0.1712 -0.6139 -0.0544 11.00000 0.05 0.47 Q29 1 -0.1379 0.7337 0.1909 11.00000 0.05 0.46 Q30 1 0.2320 0.1508 0.0958 11.00000 0.05 0.46 Q31 1 0.1674 -0.5903 -0.0338 11.00000 0.05 0.46 Q32 1 -0.0799 0.1846 0.0589 11.00000 0.05 0.45 Q33 1 -0.0703 0.0217 0.1384 11.00000 0.05 0.44 Q34 1 0.6010 0.0021 0.1226 11.00000 0.05 0.44 Q35 1 0.0755 -0.0194 0.1656 11.00000 0.05 0.43 Q36 1 -0.0678 0.1507 0.0081 11.00000 0.05 0.43 Q37 1 0.0213 0.4598 0.1263 11.00000 0.05 0.43 Q38 1 0.0507 0.5271 0.0479 11.00000 0.05 0.43 Q39 1 0.0205 -0.2516 0.1551 11.00000 0.05 0.43 Q40 1 0.4299 0.0019 0.1199 11.00000 0.05 0.42 Q41 1 0.0292 0.6192 0.1822 11.00000 0.05 0.42 Q42 1 0.0936 0.7621 0.0544 11.00000 0.05 0.42 Q43 1 -0.0092 0.1390 0.2512 11.00000 0.05 0.42 Q44 1 -0.5524 0.0012 0.0659 11.00000 0.05 0.42 Q45 1 0.1859 0.0521 0.0985 11.00000 0.05 0.42 Q46 1 0.1137 0.1388 0.1544 11.00000 0.05 0.41 Q47 1 0.0912 0.6409 0.0400 11.00000 0.05 0.41 Q48 1 -0.2126 0.6571 0.1887 11.00000 0.05 0.41 Q49 1 0.0941 -0.1410 0.0721 11.00000 0.05 0.41 Q50 1 -0.1205 0.3712 0.0517 11.00000 0.05 0.41 Q51 1 0.4421 -0.0006 0.2199 11.00000 0.05 0.41 Q52 1 0.0065 0.3489 0.1839 11.00000 0.05 0.40 Q53 1 0.1630 0.3066 0.0599 11.00000 0.05 0.40 Q54 1 0.0960 -0.0724 0.1391 11.00000 0.05 0.40 Q55 1 0.1248 -0.3561 0.1501 11.00000 0.05 0.40 Q56 1 0.1379 0.2429 0.0548 11.00000 0.05 0.39 Q57 1 0.0699 -0.0143 0.1032 11.00000 0.05 0.39 Q58 1 0.0702 0.6749 0.0427 11.00000 0.05 0.39 Q59 1 0.3604 -0.0401 0.1596 11.00000 0.05 0.39 Q60 1 0.1442 0.4912 0.0544 11.00000 0.05 0.39 Q61 1 0.2502 0.1784 0.0550 11.00000 0.05 0.39 Q62 1 -0.2135 -0.0516 0.0557 11.00000 0.05 0.39 Q63 1 0.3883 -0.1338 0.2089 11.00000 0.05 0.39 Q64 1 -0.3074 0.0194 0.1203 11.00000 0.05 0.39 Q65 1 0.0884 0.6013 0.0787 11.00000 0.05 0.39 Q66 1 -0.0262 0.4888 0.1697 11.00000 0.05 0.39 Q67 1 -0.0520 0.1538 0.0626 11.00000 0.05 0.39 Q68 1 -0.1466 0.0857 0.1860 11.00000 0.05 0.38 Q69 1 -0.0009 0.1965 0.2131 11.00000 0.05 0.38 Q70 1 -0.0061 0.0071 0.1366 11.00000 0.05 0.38 Q71 1 0.1374 0.7672 0.1058 11.00000 0.05 0.38 Q72 1 -0.0477 0.1547 0.1461 11.00000 0.05 0.38 Q73 1 0.2030 -0.0505 0.0610 11.00000 0.05 0.38 Q74 1 0.5515 -0.0125 0.1573 11.00000 0.05 0.38 Q75 1 0.0257 -0.3851 0.0867 11.00000 0.05 0.38 Q76 1 0.0172 -0.3684 -0.0002 11.00000 0.05 0.38 Q77 1 0.3113 -0.0947 0.1638 11.00000 0.05 0.37 Q78 1 -0.1434 0.2128 0.0393 11.00000 0.05 0.37 Q79 1 0.1700 -0.0576 0.1045 11.00000 0.05 0.37 Q80 1 0.1396 0.6333 0.0882 11.00000 0.05 0.37 Q81 1 0.0283 0.2578 0.1017 11.00000 0.05 0.37 Q82 1 -0.1518 -0.3311 0.0945 11.00000 0.05 0.37 Q83 1 -0.0274 0.0187 0.0312 11.00000 0.05 0.37 Q84 1 0.1411 -0.5763 -0.0490 11.00000 0.05 0.37 Q85 1 0.4133 -0.0992 0.1756 11.00000 0.05 0.37 Q86 1 0.1019 0.0149 0.1530 11.00000 0.05 0.37 Q87 1 -0.0272 0.2178 0.0564 11.00000 0.05 0.37 Q88 1 0.1472 0.6586 0.0642 11.00000 0.05 0.37 Q89 1 -0.0192 0.0133 0.0256 11.00000 0.05 0.37 Q90 1 0.2606 0.3635 0.1884 11.00000 0.05 0.37 Q91 1 -0.1767 0.1111 0.1500 11.00000 0.05 0.37 Q92 1 0.1689 0.1689 0.0000 10.50000 0.05 0.37 Q93 1 -0.4175 -0.1097 0.0741 11.00000 0.05 0.37 Q94 1 -0.3519 0.0092 0.0854 11.00000 0.05 0.36 Q95 1 0.4734 -0.0252 0.1356 11.00000 0.05 0.36 Q96 1 -0.1257 -0.2735 0.1034 11.00000 0.05 0.36 Q97 1 0.3810 -0.2390 0.1906 11.00000 0.05 0.36 Q98 1 0.0086 -0.1537 0.2070 11.00000 0.05 0.36 Q99 1 -0.1381 0.7693 0.1801 11.00000 0.05 0.36 Q100 1 0.0525 0.1987 0.1079 11.00000 0.05 0.36 ; _shelx_res_checksum 53119