# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2012 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # ####################################################################### data_1 _database_code_depnum_ccdc_archive 'CCDC 885643' #TrackingRef 'Cp2ZrPOM-cif.txt' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C116 H238 Al2 N6 O80 P2 W22 Zr2' _chemical_formula_moiety 'C20 H22 Al2 O80 P2 W22 Zr2, 6(C16 H36 N)' _chemical_formula_weight 7340.20 _chemical_melting_point ? _chemical_absolute_configuration ad #============================================================================== # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2+X,1/2-Y,-Z 3 -X,1/2+Y,1/2-Z 4 1/2-X,-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 14.8501(10) _cell_length_b 28.3308(19) _cell_length_c 47.428(3) _cell_angle_alpha 90.0000 _cell_angle_beta 90.0000 _cell_angle_gamma 90.0000 _cell_volume 19953(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 25570 _cell_measurement_theta_min 2.51 _cell_measurement_theta_max 28.89 _cell_measurement_temperature 120(2) #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.100 _exptl_crystal_size_min 0.050 _exptl_crystal_density_diffrn 2.443 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 13520.00 _exptl_absorpt_coefficient_mu 12.837 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.1836 _exptl_absorpt_correction_T_max 0.5665 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 120(2) _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_source 'VariMax 50 kV 24 mA Rotating anode' _diffrn_measurement_device_type 'Rigaku Saturn724' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 7.111 _diffrn_reflns_number 201646 _diffrn_reflns_av_R_equivalents 0.1140 _diffrn_reflns_av_sigmaI/netI 0.1073 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_max 0.989 _diffrn_measured_fraction_theta_full 0.989 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -36 _diffrn_reflns_limit_k_max 36 _diffrn_reflns_limit_l_min -61 _diffrn_reflns_limit_l_max 61 #============================================================================== # REFINEMENT DATA _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. Some strong electron peaks are found near the polyoxometalate core molecule. However, we failed to model them. Therefore, these electron peaks are removed by the Platon Squeeze technique and the rest molecules are refined. The thermal parameters of the refined molecules are all restrained by SIMU, DELU, and ISOR commands of Shelx because the main molecule consist of a lot of heavy atoms such as tsungsten and zirconium. Effects of these atoms for diffraction are too high to determine the precise thermal factors of other lighter atoms. Similarly, bond lengths and angles of tetrabutylammonium moieties are all restrained by DFIX and DANG commands of Shelx. Two proton peaks which must attached to oxygen atoms of the polyoxometalate are not found. These protons are placed between the polyoxometalate cores. ; _reflns_number_total 44982 _reflns_number_gt 39058 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_all 0.0985 _refine_ls_R_factor_gt 0.0835 _refine_ls_wR_factor_ref 0.1613 _refine_ls_wR_factor_gt 0.1542 _refine_ls_goodness_of_fit_ref 1.143 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.003 _refine_ls_shift/su_mean 0.000 _refine_ls_number_restraints 3610 _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 44976 _refine_ls_number_parameters 2098 _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; w = 1/[\s^2^(Fo^2^)+(0.0447P)^2^+322.2970P] where P=(Fo^2^+2Fc^2^)/3 ; _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_diff_density_max 2.530 _refine_diff_density_min -2.540 _refine_ls_extinction_method none _refine_ls_abs_structure_details ; Flack, H. D. (1983), Acta Cryst. A39, 876-881. 20715 Friedel Pairs ; _refine_ls_abs_structure_Flack 0.081(11) 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 1.048 -0.167 0.052 272 138 ' ' 2 0.452 0.167 0.552 272 137 ' ' 3 0.457 0.221 0.156 258 126 ' ' 4 0.645 0.146 0.336 64 34 ' ' 5 0.952 0.333 0.448 272 138 ' ' 6 0.957 0.279 0.844 258 125 ' ' 7 0.145 0.354 0.664 64 34 ' ' 8 0.548 0.667 0.948 272 137 ' ' 9 0.543 0.721 0.344 258 125 ' ' 10 0.355 0.646 0.164 64 34 ' ' 11 0.043 0.779 0.656 258 125 ' ' 12 0.855 0.854 0.836 64 34 ' ' 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 for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; H H 0.0000 0.0000 ; International Tables for Crystallography (1992, Vol. C, Table 6.1.1.4) ; N N 0.0061 0.0033 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; O O 0.0106 0.0060 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Al Al 0.0645 0.0514 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; P P 0.1023 0.0942 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Zr Zr -2.9673 0.5597 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; W W -0.8490 6.8722 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; #============================================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS 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 W1 W 0.48188(6) 0.59461(3) 0.574863(16) 0.02536(18) Uani 1 1 d U . . W2 W 0.16494(6) 0.70316(3) 0.738638(18) 0.02674(18) Uani 1 1 d U . . W3 W 0.21235(5) 0.59599(3) 0.707593(16) 0.02287(17) Uani 1 1 d U . . W4 W 0.42467(6) 0.53434(3) 0.720220(17) 0.02449(17) Uani 1 1 d U . . W5 W 0.56232(6) 0.55522(4) 0.511052(18) 0.0357(2) Uani 1 1 d U . . W6 W 0.33954(6) 0.65450(3) 0.826237(18) 0.0316(2) Uani 1 1 d U . . W7 W 0.16699(6) 0.60122(3) 0.778977(17) 0.02767(18) Uani 1 1 d U . . W8 W 0.58036(6) 0.69087(3) 0.721300(17) 0.02480(18) Uani 1 1 d U . . W9 W 0.38338(6) 0.53783(3) 0.792263(18) 0.02925(19) Uani 1 1 d U . . W10 W 0.53813(6) 0.69891(3) 0.798883(18) 0.02781(19) Uani 1 1 d U . . W11 W 0.38060(6) 0.74804(3) 0.707310(18) 0.02654(18) Uani 1 1 d U . . W12 W 0.16194(7) 0.59985(4) 0.54288(2) 0.0429(3) Uani 1 1 d U . . W13 W 0.12993(6) 0.48524(4) 0.564130(18) 0.0332(2) Uani 1 1 d U . . W14 W 0.33761(6) 0.75536(3) 0.785407(18) 0.0309(2) Uani 1 1 d U . . W15 W 0.58137(6) 0.58156(3) 0.765662(18) 0.02713(19) Uani 1 1 d U . . W16 W 0.44539(6) 0.47403(3) 0.599549(19) 0.0302(2) Uani 1 1 d U . . W17 W 0.38654(7) 0.63520(4) 0.51332(2) 0.0422(3) Uani 1 1 d U . . W18 W 0.52474(7) 0.43126(4) 0.53602(2) 0.0469(3) Uani 1 1 d U . . W19 W 0.20827(8) 0.43956(5) 0.49463(2) 0.0602(4) Uani 1 1 d U . . W20 W 0.24137(8) 0.55383(6) 0.47251(2) 0.0655(4) Uani 1 1 d U . . W21 W 0.41684(8) 0.47321(6) 0.46960(2) 0.0673(4) Uani 1 1 d U . . W22 W 0.31735(7) 0.39679(4) 0.56072(2) 0.0456(3) Uani 1 1 d U . . Zr1 Zr 0.59265(14) 0.65049(7) 0.64175(4) 0.0276(4) Uani 1 1 d U . . Zr2 Zr 0.11281(14) 0.52873(7) 0.64234(4) 0.0254(4) Uani 1 1 d U . . P1 P 0.3787(4) 0.64486(19) 0.75153(11) 0.0247(10) Uani 1 1 d U . . P2 P 0.3459(4) 0.5165(2) 0.53726(11) 0.0318(11) Uani 1 1 d U . . Al1 Al 0.2652(4) 0.5569(2) 0.59676(12) 0.0257(12) Uani 1 1 d U . . Al2 Al 0.4187(4) 0.6434(2) 0.68388(12) 0.0245(11) Uani 1 1 d U . . O1 O 0.1430(9) 0.6536(5) 0.7106(3) 0.032(3) Uani 1 1 d U . . O2 O 0.1444(9) 0.5780(5) 0.7426(3) 0.031(3) Uani 1 1 d U . . O3 O 0.2333(9) 0.6372(5) 0.8076(3) 0.031(3) Uani 1 1 d U . . O4 O 0.2273(9) 0.7325(5) 0.7699(3) 0.030(3) Uani 1 1 d U . . O5 O 0.0795(10) 0.5774(5) 0.7975(3) 0.037(3) Uani 1 1 d U . . O6 O 0.3086(11) 0.8112(6) 0.7957(3) 0.046(4) Uani 1 1 d U . . O7 O 0.3820(9) 0.5932(5) 0.8169(3) 0.028(2) Uani 1 1 d U . . O8 O 0.3781(10) 0.7636(5) 0.7487(3) 0.032(3) Uani 1 1 d U . . O9 O 0.4206(9) 0.6689(5) 0.7259(3) 0.0243(18) Uani 1 1 d U . . O10 O 0.4219(9) 0.5962(4) 0.7575(2) 0.0206(18) Uani 1 1 d U . . O11 O 0.2964(9) 0.6243(5) 0.6862(3) 0.026(2) Uani 1 1 d U . . O12 O 0.4357(10) 0.4843(5) 0.6998(3) 0.033(3) Uani 1 1 d U . . O13 O 0.3854(9) 0.7070(4) 0.6782(3) 0.025(2) Uani 1 1 d U . . O14 O 0.5442(9) 0.6637(5) 0.6866(3) 0.026(2) Uani 1 1 d U . . O15 O 0.5109(9) 0.7452(5) 0.7114(3) 0.027(2) Uani 1 1 d U . . O16 O 0.5680(9) 0.7100(4) 0.7609(3) 0.028(2) Uani 1 1 d U . . O17 O 0.5989(9) 0.6287(5) 0.7368(3) 0.025(2) Uani 1 1 d U . . O18 O 0.5717(9) 0.6332(5) 0.7910(3) 0.024(2) Uani 1 1 d U . . O19 O 0.6290(10) 0.7182(5) 0.8173(3) 0.033(3) Uani 1 1 d U . . O20 O 0.5429(9) 0.5383(4) 0.7368(3) 0.026(2) Uani 1 1 d U . . O21 O 0.3723(11) 0.4933(5) 0.8158(3) 0.038(3) Uani 1 1 d U . . O22 O 0.1486(9) 0.5681(5) 0.6820(3) 0.029(2) Uani 1 1 d U . . O23 O 0.4449(9) 0.6326(5) 0.6463(3) 0.029(2) Uani 1 1 d U . . O24 O 0.5452(9) 0.6260(5) 0.5998(3) 0.031(2) Uani 1 1 d U . . O25 O 0.3708(9) 0.5943(4) 0.5913(3) 0.026(2) Uani 1 1 d U . . O26 O 0.2336(9) 0.5710(5) 0.6337(3) 0.023(2) Uani 1 1 d U . . O27 O 0.1608(10) 0.5169(5) 0.5988(3) 0.027(2) Uani 1 1 d U . . O28 O 0.0322(10) 0.4603(6) 0.5747(3) 0.037(3) Uani 1 1 d U . . O29 O 0.1426(11) 0.4663(7) 0.5258(3) 0.050(3) Uani 1 1 d U . . O30 O 0.0836(11) 0.6434(7) 0.5376(4) 0.059(4) Uani 1 1 d U . . O31 O 0.1967(10) 0.6042(5) 0.5807(3) 0.037(3) Uani 1 1 d U . . O32 O 0.2658(9) 0.5317(5) 0.5547(3) 0.030(2) Uani 1 1 d U . . O33 O 0.5791(9) 0.5824(5) 0.5466(3) 0.027(2) Uani 1 1 d U . . O34 O 0.6668(11) 0.5598(6) 0.4967(3) 0.049(4) Uani 1 1 d U . . O35 O 0.3900(9) 0.6750(4) 0.7770(3) 0.0216(18) Uani 1 1 d U . . O36 O 0.2587(9) 0.5550(5) 0.7845(3) 0.028(2) Uani 1 1 d U . . O37 O 0.5141(10) 0.5442(5) 0.7921(3) 0.033(3) Uani 1 1 d U . . O38 O 0.4614(10) 0.6752(5) 0.8290(3) 0.034(3) Uani 1 1 d U . . O39 O 0.3125(9) 0.7209(5) 0.8191(3) 0.034(2) Uani 1 1 d U . . O40 O 0.4641(10) 0.7524(5) 0.7980(3) 0.037(3) Uani 1 1 d U . . O41 O 0.6894(10) 0.5622(5) 0.7718(3) 0.034(3) Uani 1 1 d U . . O42 O 0.4466(10) 0.6454(5) 0.5492(3) 0.035(3) Uani 1 1 d U . . O43 O 0.5036(9) 0.5318(5) 0.5865(3) 0.029(2) Uani 1 1 d U . . O44 O 0.4147(9) 0.5581(5) 0.5355(3) 0.0303(19) Uani 1 1 d U . . O45 O 0.3130(10) 0.5032(6) 0.5075(3) 0.042(2) Uani 1 1 d U . . O46 O 0.0884(9) 0.5451(6) 0.5501(3) 0.034(3) Uani 1 1 d U . . O47 O 0.2138(10) 0.4377(6) 0.5721(3) 0.038(3) Uani 1 1 d U . . O48 O 0.3436(10) 0.5077(4) 0.6057(3) 0.027(2) Uani 1 1 d U . . O49 O 0.3285(11) 0.5986(7) 0.4831(3) 0.055(3) Uani 1 1 d U . . O50 O 0.1805(12) 0.4926(8) 0.4723(4) 0.068(3) Uani 1 1 d U . . O51 O 0.3861(12) 0.6904(7) 0.5004(4) 0.059(4) Uani 1 1 d U . . O52 O 0.3898(10) 0.4712(5) 0.5512(3) 0.034(2) Uani 1 1 d U . . O53 O 0.1170(10) 0.6612(5) 0.7663(3) 0.034(3) Uani 1 1 d U . . O54 O 0.0777(10) 0.7401(5) 0.7330(3) 0.034(3) Uani 1 1 d U . . O55 O 0.6868(10) 0.7083(5) 0.7145(3) 0.033(3) Uani 1 1 d U . . O56 O 0.3635(10) 0.8004(5) 0.6914(3) 0.035(3) Uani 1 1 d U . . O57 O 0.2549(10) 0.7280(5) 0.7145(3) 0.032(3) Uani 1 1 d U . . O58 O 0.4457(9) 0.5832(4) 0.6973(3) 0.025(2) Uani 1 1 d U . . O59 O 0.4950(9) 0.4661(5) 0.6309(3) 0.035(3) Uani 1 1 d U . . O60 O 0.2955(9) 0.5489(4) 0.7170(3) 0.023(2) Uani 1 1 d U . . O61 O 0.3132(11) 0.6493(7) 0.8615(3) 0.048(4) Uani 1 1 d U . . O62 O 0.3885(10) 0.5064(5) 0.7579(3) 0.032(3) Uani 1 1 d U . . O63 O 0.2774(9) 0.6390(5) 0.7454(3) 0.0236(18) Uani 1 1 d U . . O64 O 0.2715(12) 0.4065(7) 0.5234(4) 0.056(3) Uani 1 1 d U . . O65 O 0.3374(13) 0.5194(8) 0.4537(3) 0.071(3) Uani 1 1 d U . . O66 O 0.4932(11) 0.5235(6) 0.4822(3) 0.048(3) Uani 1 1 d U . . O67 O 0.5037(10) 0.6131(6) 0.4996(3) 0.040(3) Uani 1 1 d U . . O68 O 0.5367(10) 0.4417(6) 0.5741(3) 0.042(3) Uani 1 1 d U . . O69 O 0.3767(10) 0.4155(5) 0.5950(3) 0.034(3) Uani 1 1 d U . . O70 O 0.5712(10) 0.4932(6) 0.5275(3) 0.039(3) Uani 1 1 d U . . O71 O 0.2726(10) 0.6327(6) 0.5327(3) 0.045(3) Uani 1 1 d U . . O72 O 0.4338(12) 0.3841(6) 0.5447(4) 0.052(3) Uani 1 1 d U . . O73 O 0.2805(12) 0.3425(6) 0.5692(4) 0.056(4) Uani 1 1 d U . . O74 O 0.3119(13) 0.4327(8) 0.4702(4) 0.067(4) Uani 1 1 d U . . O75 O 0.6155(12) 0.3954(6) 0.5293(4) 0.063(4) Uani 1 1 d U . . O76 O 0.1330(13) 0.3972(8) 0.4807(4) 0.075(5) Uani 1 1 d U . . O77 O 0.4699(11) 0.4354(6) 0.4984(4) 0.055(3) Uani 1 1 d U . . O78 O 0.1761(10) 0.5733(6) 0.5032(3) 0.047(3) Uani 1 1 d U . . O79 O 0.1938(13) 0.5814(9) 0.4456(4) 0.080(4) Uani 1 1 d U . . O80 O 0.4727(12) 0.4547(8) 0.4408(4) 0.075(4) Uani 1 1 d U . . C1 C 0.6267(17) 0.5659(8) 0.6496(5) 0.041(3) Uani 1 1 d U . . H1 H 0.5761 0.5454 0.6490 0.049 Uiso 1 1 calc R . . C2 C 0.6582(16) 0.5878(8) 0.6738(5) 0.038(3) Uani 1 1 d U . . H2 H 0.6367 0.5835 0.6925 0.046 Uiso 1 1 calc R . . C3 C 0.7280(15) 0.6174(9) 0.6651(5) 0.041(3) Uani 1 1 d U . . H3 H 0.7583 0.6396 0.6767 0.049 Uiso 1 1 calc R . . C4 C 0.7471(17) 0.6091(9) 0.6358(5) 0.045(3) Uani 1 1 d U . . H4 H 0.7958 0.6221 0.6254 0.054 Uiso 1 1 calc R . . C5 C 0.6809(17) 0.5783(9) 0.6255(5) 0.046(3) Uani 1 1 d U . . H5 H 0.6732 0.5679 0.6066 0.055 Uiso 1 1 calc R . . C6 C 0.7086(19) 0.7148(9) 0.6268(6) 0.050(3) Uani 1 1 d U . . H6 H 0.7712 0.7079 0.6265 0.060 Uiso 1 1 calc R . . C7 C 0.6626(18) 0.7310(8) 0.6487(6) 0.049(3) Uani 1 1 d U . . H7 H 0.6882 0.7362 0.6668 0.059 Uiso 1 1 calc R . . C8 C 0.5690(19) 0.7400(8) 0.6420(5) 0.047(3) Uani 1 1 d U . . H8 H 0.5231 0.7532 0.6535 0.057 Uiso 1 1 calc R . . C9 C 0.5640(18) 0.7233(8) 0.6129(5) 0.046(3) Uani 1 1 d U . . H9 H 0.5106 0.7219 0.6019 0.055 Uiso 1 1 calc R . . C10 C 0.6476(17) 0.7098(9) 0.6038(6) 0.047(3) Uani 1 1 d U . . H10 H 0.6623 0.6989 0.5854 0.056 Uiso 1 1 calc R . . C11 C -0.0136(14) 0.5591(8) 0.6088(4) 0.031(3) Uani 1 1 d U . . H11 H -0.0097 0.5526 0.5892 0.037 Uiso 1 1 calc R . . C12 C 0.0172(14) 0.5988(8) 0.6220(4) 0.033(3) Uani 1 1 d U . . H12 H 0.0443 0.6247 0.6125 0.040 Uiso 1 1 calc R . . C13 C 0.0038(14) 0.5965(8) 0.6519(4) 0.032(3) Uani 1 1 d U . . H13 H 0.0217 0.6191 0.6656 0.039 Uiso 1 1 calc R . . C14 C -0.0434(14) 0.5519(8) 0.6567(5) 0.034(3) Uani 1 1 d U . . H14 H -0.0639 0.5402 0.6743 0.041 Uiso 1 1 calc R . . C15 C -0.0529(14) 0.5291(8) 0.6297(4) 0.036(3) Uani 1 1 d U . . H15 H -0.0805 0.4994 0.6264 0.043 Uiso 1 1 calc R . . C16 C 0.1229(17) 0.4716(8) 0.6830(5) 0.038(3) Uani 1 1 d U . . H16 H 0.1164 0.4846 0.7013 0.046 Uiso 1 1 calc R . . C17 C 0.2043(17) 0.4673(7) 0.6661(4) 0.037(3) Uani 1 1 d U . . H17 H 0.2613 0.4780 0.6726 0.044 Uiso 1 1 calc R . . C18 C 0.1944(17) 0.4484(8) 0.6418(4) 0.037(3) Uani 1 1 d U . . H18 H 0.2405 0.4412 0.6286 0.044 Uiso 1 1 calc R . . C19 C 0.1004(17) 0.4404(8) 0.6385(4) 0.038(3) Uani 1 1 d U . . H19 H 0.0710 0.4297 0.6219 0.046 Uiso 1 1 calc R . . C20 C 0.0572(18) 0.4519(8) 0.6657(4) 0.040(3) Uani 1 1 d U . . H20 H -0.0041 0.4469 0.6706 0.048 Uiso 1 1 calc R . . N1 N 0.6695(13) 0.4137(8) 0.7570(4) 0.074(3) Uani 1 1 d DU . . C21 C 0.5892(14) 0.3808(9) 0.7570(7) 0.068(4) Uani 1 1 d DU . . H21A H 0.5902 0.3619 0.7745 0.082 Uiso 1 1 calc R . . H21B H 0.5954 0.3586 0.7409 0.082 Uiso 1 1 calc R . . C22 C 0.4975(13) 0.4054(8) 0.7547(6) 0.071(5) Uani 1 1 d DU . . H22A H 0.4921 0.4214 0.7363 0.085 Uiso 1 1 calc R . . H22B H 0.4918 0.4295 0.7697 0.085 Uiso 1 1 calc R . . C23 C 0.4228(17) 0.3680(10) 0.7579(5) 0.074(5) Uani 1 1 d DU . . H23A H 0.3676 0.3788 0.7482 0.089 Uiso 1 1 calc R . . H23B H 0.4425 0.3380 0.7492 0.089 Uiso 1 1 calc R . . C24 C 0.403(2) 0.3600(11) 0.7894(6) 0.086(7) Uani 1 1 d DU . . H24A H 0.3555 0.3359 0.7914 0.128 Uiso 1 1 calc R . . H24B H 0.3819 0.3896 0.7979 0.128 Uiso 1 1 calc R . . H24C H 0.4573 0.3493 0.7990 0.128 Uiso 1 1 calc R . . C25 C 0.7475(14) 0.3813(9) 0.7577(7) 0.074(4) Uani 1 1 d DU . . H25A H 0.7387 0.3568 0.7430 0.089 Uiso 1 1 calc R . . H25B H 0.7486 0.3652 0.7762 0.089 Uiso 1 1 calc R . . C26 C 0.8388(14) 0.4047(9) 0.7529(7) 0.080(5) Uani 1 1 d DU . . H26A H 0.8530 0.4251 0.7692 0.095 Uiso 1 1 calc R . . H26B H 0.8352 0.4251 0.7359 0.095 Uiso 1 1 calc R . . C27 C 0.9153(17) 0.3687(11) 0.7489(6) 0.083(5) Uani 1 1 d DU . . H27A H 0.9079 0.3425 0.7625 0.100 Uiso 1 1 calc R . . H27B H 0.9739 0.3841 0.7527 0.100 Uiso 1 1 calc R . . C28 C 0.915(2) 0.3485(12) 0.7182(6) 0.085(7) Uani 1 1 d DU . . H28A H 0.9638 0.3254 0.7162 0.127 Uiso 1 1 calc R . . H28B H 0.9241 0.3743 0.7047 0.127 Uiso 1 1 calc R . . H28C H 0.8572 0.3332 0.7145 0.127 Uiso 1 1 calc R . . C29 C 0.6632(18) 0.4461(9) 0.7809(4) 0.077(4) Uani 1 1 d DU . . H29A H 0.6104 0.4668 0.7781 0.093 Uiso 1 1 calc R . . H29B H 0.7175 0.4664 0.7810 0.093 Uiso 1 1 calc R . . C30 C 0.655(3) 0.4225(9) 0.8100(4) 0.086(5) Uani 1 1 d DU . . H30A H 0.5979 0.4043 0.8111 0.103 Uiso 1 1 calc R . . H30B H 0.7056 0.4006 0.8131 0.103 Uiso 1 1 calc R . . C31 C 0.655(3) 0.4613(10) 0.8326(5) 0.095(6) Uani 1 1 d DU . . H31A H 0.6073 0.4845 0.8282 0.114 Uiso 1 1 calc R . . H31B H 0.7135 0.4780 0.8320 0.114 Uiso 1 1 calc R . . C32 C 0.640(3) 0.4423(13) 0.8629(5) 0.110(8) Uani 1 1 d DU . . H32A H 0.6402 0.4687 0.8763 0.165 Uiso 1 1 calc R . . H32B H 0.6879 0.4201 0.8678 0.165 Uiso 1 1 calc R . . H32C H 0.5815 0.4261 0.8638 0.165 Uiso 1 1 calc R . . C33 C 0.6686(18) 0.4462(9) 0.7325(4) 0.075(4) Uani 1 1 d DU . . H33A H 0.7211 0.4677 0.7338 0.090 Uiso 1 1 calc R . . H33B H 0.6134 0.4658 0.7332 0.090 Uiso 1 1 calc R . . C34 C 0.672(2) 0.4204(8) 0.7046(4) 0.073(5) Uani 1 1 d DU . . H34A H 0.6178 0.4000 0.7034 0.087 Uiso 1 1 calc R . . H34B H 0.7251 0.3994 0.7047 0.087 Uiso 1 1 calc R . . C35 C 0.6756(18) 0.4511(10) 0.6779(5) 0.073(5) Uani 1 1 d DU . . H35A H 0.6703 0.4309 0.6610 0.087 Uiso 1 1 calc R . . H35B H 0.6249 0.4738 0.6779 0.087 Uiso 1 1 calc R . . C36 C 0.7637(17) 0.4775(10) 0.6772(7) 0.073(7) Uani 1 1 d DU . . H36A H 0.7660 0.4974 0.6604 0.109 Uiso 1 1 calc R . . H36B H 0.8136 0.4549 0.6768 0.109 Uiso 1 1 calc R . . H36C H 0.7688 0.4973 0.6941 0.109 Uiso 1 1 calc R . . N2 N 0.8536(15) 0.4514(8) 0.4994(4) 0.080(4) Uani 1 1 d DU . . C37 C 0.7888(18) 0.4646(11) 0.5225(5) 0.076(4) Uani 1 1 d DU . . H37A H 0.7651 0.4352 0.5311 0.091 Uiso 1 1 calc R . . H37B H 0.7373 0.4816 0.5140 0.091 Uiso 1 1 calc R . . C38 C 0.8285(17) 0.4948(10) 0.5455(4) 0.072(5) Uani 1 1 d DU . . H38A H 0.8413 0.5265 0.5377 0.086 Uiso 1 1 calc R . . H38B H 0.8865 0.4808 0.5515 0.086 Uiso 1 1 calc R . . C39 C 0.7682(19) 0.5002(9) 0.5714(5) 0.068(5) Uani 1 1 d DU . . H39A H 0.7945 0.5244 0.5841 0.082 Uiso 1 1 calc R . . H39B H 0.7082 0.5116 0.5653 0.082 Uiso 1 1 calc R . . C40 C 0.7570(17) 0.4545(9) 0.5876(5) 0.059(6) Uani 1 1 d DU . . H40A H 0.7185 0.4599 0.6040 0.089 Uiso 1 1 calc R . . H40B H 0.8162 0.4433 0.5938 0.089 Uiso 1 1 calc R . . H40C H 0.7292 0.4308 0.5753 0.089 Uiso 1 1 calc R . . C41 C 0.883(2) 0.4964(10) 0.4871(5) 0.089(5) Uani 1 1 d DU . . H41A H 0.9179 0.5135 0.5017 0.106 Uiso 1 1 calc R . . H41B H 0.8285 0.5154 0.4832 0.106 Uiso 1 1 calc R . . C42 C 0.939(2) 0.4954(10) 0.4607(6) 0.095(5) Uani 1 1 d DU . . H42A H 0.9032 0.4807 0.4454 0.114 Uiso 1 1 calc R . . H42B H 0.9926 0.4756 0.4640 0.114 Uiso 1 1 calc R . . C43 C 0.969(2) 0.5449(10) 0.4516(7) 0.100(6) Uani 1 1 d DU . . H43A H 0.9998 0.5601 0.4676 0.120 Uiso 1 1 calc R . . H43B H 1.0128 0.5416 0.4361 0.120 Uiso 1 1 calc R . . C44 C 0.894(3) 0.5776(13) 0.4417(9) 0.123(9) Uani 1 1 d DU . . H44A H 0.9191 0.6084 0.4367 0.184 Uiso 1 1 calc R . . H44B H 0.8495 0.5817 0.4569 0.184 Uiso 1 1 calc R . . H44C H 0.8638 0.5639 0.4252 0.184 Uiso 1 1 calc R . . C45 C 0.9290(19) 0.4223(9) 0.5103(6) 0.084(5) Uani 1 1 d DU . . H45A H 0.9681 0.4429 0.5220 0.101 Uiso 1 1 calc R . . H45B H 0.9654 0.4115 0.4941 0.101 Uiso 1 1 calc R . . C46 C 0.9041(18) 0.3791(10) 0.5279(6) 0.095(5) Uani 1 1 d DU . . H46A H 0.8602 0.3592 0.5176 0.114 Uiso 1 1 calc R . . H46B H 0.8769 0.3889 0.5461 0.114 Uiso 1 1 calc R . . C47 C 0.992(2) 0.3516(11) 0.5331(8) 0.103(6) Uani 1 1 d DU . . H47A H 1.0139 0.3373 0.5153 0.124 Uiso 1 1 calc R . . H47B H 1.0396 0.3732 0.5402 0.124 Uiso 1 1 calc R . . C48 C 0.974(3) 0.3131(12) 0.5547(8) 0.128(9) Uani 1 1 d DU . . H48A H 1.0291 0.2953 0.5583 0.191 Uiso 1 1 calc R . . H48B H 0.9273 0.2917 0.5475 0.191 Uiso 1 1 calc R . . H48C H 0.9527 0.3275 0.5723 0.191 Uiso 1 1 calc R . . C49 C 0.8011(19) 0.4221(10) 0.4790(6) 0.081(5) Uani 1 1 d DU . . H49A H 0.7757 0.3949 0.4894 0.097 Uiso 1 1 calc R . . H49B H 0.8435 0.4093 0.4648 0.097 Uiso 1 1 calc R . . C50 C 0.7245(19) 0.4464(9) 0.4634(6) 0.088(5) Uani 1 1 d DU . . H50A H 0.7464 0.4757 0.4543 0.106 Uiso 1 1 calc R . . H50B H 0.6756 0.4547 0.4767 0.106 Uiso 1 1 calc R . . C51 C 0.690(2) 0.4111(11) 0.4408(5) 0.094(6) Uani 1 1 d DU . . H51A H 0.6511 0.4282 0.4272 0.113 Uiso 1 1 calc R . . H51B H 0.7416 0.3979 0.4304 0.113 Uiso 1 1 calc R . . C52 C 0.635(2) 0.3704(11) 0.4541(6) 0.092(8) Uani 1 1 d DU . . H52A H 0.6155 0.3487 0.4393 0.138 Uiso 1 1 calc R . . H52B H 0.5827 0.3832 0.4639 0.138 Uiso 1 1 calc R . . H52C H 0.6734 0.3533 0.4676 0.138 Uiso 1 1 calc R . . N3 N 0.6753(13) 0.7176(7) 0.4783(4) 0.066(3) Uani 1 1 d DU . . C53 C 0.657(2) 0.7580(9) 0.4969(5) 0.073(4) Uani 1 1 d DU A . H53A H 0.6317 0.7839 0.4853 0.088 Uiso 1 1 calc R . . H53B H 0.7145 0.7691 0.5048 0.088 Uiso 1 1 calc R . . C54 C 0.5914(15) 0.7488(9) 0.5216(5) 0.089(5) Uani 1 1 d DU . . H54A H 0.6059 0.7186 0.5310 0.107 Uiso 1 1 calc R A . H54B H 0.5284 0.7475 0.5148 0.107 Uiso 1 1 calc R . . C55 C 0.604(2) 0.7911(10) 0.5424(6) 0.097(6) Uani 1 1 d DU A . H55A H 0.5919 0.7812 0.5620 0.116 Uiso 1 1 calc R . . H55B H 0.6667 0.8033 0.5413 0.116 Uiso 1 1 calc R . . C56 C 0.537(3) 0.8287(11) 0.5329(8) 0.112(9) Uani 1 1 d DU . . H56A H 0.5421 0.8564 0.5451 0.168 Uiso 1 1 calc R A . H56B H 0.4758 0.8159 0.5340 0.168 Uiso 1 1 calc R . . H56C H 0.5500 0.8378 0.5133 0.168 Uiso 1 1 calc R . . C57 C 0.7331(13) 0.7387(8) 0.4556(4) 0.072(4) Uani 1 1 d DU A . H57A H 0.7898 0.7495 0.4645 0.087 Uiso 1 1 calc R . . H57B H 0.7019 0.7671 0.4484 0.087 Uiso 1 1 calc R . . C58 C 0.758(2) 0.7083(10) 0.4306(5) 0.078(5) Uani 1 1 d DU . . H58A H 0.7027 0.7002 0.4199 0.094 Uiso 1 1 calc R A . H58B H 0.7853 0.6785 0.4373 0.094 Uiso 1 1 calc R . . C59 C 0.825(2) 0.7340(11) 0.4109(6) 0.085(6) Uani 1 1 d DU A . H59A H 0.7991 0.7646 0.4047 0.102 Uiso 1 1 calc R . . H59B H 0.8820 0.7401 0.4209 0.102 Uiso 1 1 calc R . . C60 C 0.841(3) 0.7015(13) 0.3854(6) 0.099(8) Uani 1 1 d DU . . H60A H 0.8845 0.7161 0.3727 0.148 Uiso 1 1 calc R A . H60B H 0.7838 0.6965 0.3754 0.148 Uiso 1 1 calc R . . H60C H 0.8640 0.6710 0.3919 0.148 Uiso 1 1 calc R . . C61 C 0.5907(15) 0.7022(9) 0.4649(6) 0.066(4) Uani 1 1 d DU A . H61A H 0.5525 0.6885 0.4799 0.079 Uiso 1 1 calc R . . H61B H 0.6060 0.6761 0.4518 0.079 Uiso 1 1 calc R . . C62 C 0.5325(15) 0.7366(9) 0.4486(6) 0.073(5) Uani 1 1 d DU . . H62A H 0.5699 0.7542 0.4349 0.088 Uiso 1 1 calc R A . H62B H 0.5048 0.7596 0.4617 0.088 Uiso 1 1 calc R . . C63 C 0.4579(17) 0.7087(9) 0.4329(6) 0.078(5) Uani 1 1 d DU A . H63A H 0.4862 0.6885 0.4183 0.093 Uiso 1 1 calc R . . H63B H 0.4267 0.6877 0.4464 0.093 Uiso 1 1 calc R . . C64 C 0.388(2) 0.7413(12) 0.4188(7) 0.097(8) Uani 1 1 d DU . . H64A H 0.3427 0.7221 0.4093 0.146 Uiso 1 1 calc R A . H64B H 0.4187 0.7615 0.4050 0.146 Uiso 1 1 calc R . . H64C H 0.3596 0.7610 0.4332 0.146 Uiso 1 1 calc R . . C65 C 0.7133(15) 0.6761(8) 0.4921(4) 0.065(3) Uani 0.50 1 d PDU A 1 H65A H 0.7149 0.6493 0.4787 0.078 Uiso 0.50 1 calc PR A 1 H65B H 0.6751 0.6670 0.5083 0.078 Uiso 0.50 1 calc PR A 1 C66 C 0.8100(19) 0.6871(13) 0.5025(9) 0.063(4) Uani 0.50 1 d PDU A 1 H66A H 0.8494 0.6930 0.4861 0.075 Uiso 0.50 1 calc PR A 1 H66B H 0.8091 0.7160 0.5142 0.075 Uiso 0.50 1 calc PR A 1 C67 C 0.849(3) 0.6460(16) 0.5199(8) 0.063(5) Uani 0.50 1 d PDU A 1 H67A H 0.9133 0.6519 0.5238 0.075 Uiso 0.50 1 calc PR A 1 H67B H 0.8441 0.6163 0.5089 0.075 Uiso 0.50 1 calc PR A 1 C68 C 0.797(3) 0.6406(19) 0.5479(7) 0.057(7) Uani 0.50 1 d PDU A 1 H68A H 0.8197 0.6128 0.5580 0.085 Uiso 0.50 1 calc PR A 1 H68B H 0.7330 0.6368 0.5440 0.085 Uiso 0.50 1 calc PR A 1 H68C H 0.8067 0.6689 0.5595 0.085 Uiso 0.50 1 calc PR A 1 C365 C 0.7133(15) 0.6761(8) 0.4921(4) 0.065(3) Uani 0.50 1 d PDU A 2 H36D H 0.7490 0.6591 0.4777 0.078 Uiso 0.50 1 calc PR A 2 H36E H 0.6622 0.6553 0.4971 0.078 Uiso 0.50 1 calc PR A 2 C366 C 0.7735(16) 0.6801(12) 0.5188(5) 0.065(4) Uani 0.50 1 d PDU A 2 H36F H 0.8272 0.6995 0.5144 0.077 Uiso 0.50 1 calc PR A 2 H36G H 0.7395 0.6959 0.5340 0.077 Uiso 0.50 1 calc PR A 2 C367 C 0.803(4) 0.6309(13) 0.5286(8) 0.065(5) Uani 0.50 1 d PDU A 2 H36H H 0.8587 0.6212 0.5185 0.078 Uiso 0.50 1 calc PR A 2 H36I H 0.7556 0.6074 0.5246 0.078 Uiso 0.50 1 calc PR A 2 C368 C 0.821(4) 0.6330(18) 0.5605(8) 0.068(8) Uani 0.50 1 d PDU A 2 H36J H 0.8061 0.6025 0.5691 0.102 Uiso 0.50 1 calc PR A 2 H36K H 0.7846 0.6579 0.5690 0.102 Uiso 0.50 1 calc PR A 2 H36L H 0.8853 0.6398 0.5638 0.102 Uiso 0.50 1 calc PR A 2 N4 N 0.8677(15) 0.6764(7) 0.7909(4) 0.067(3) Uani 1 1 d DU . . C69 C 0.9470(15) 0.6933(8) 0.8081(4) 0.078(4) Uani 1 1 d DU . . H69A H 0.9820 0.7161 0.7966 0.094 Uiso 1 1 calc R . . H69B H 0.9867 0.6660 0.8121 0.094 Uiso 1 1 calc R . . C70 C 0.9215(17) 0.7166(14) 0.8357(6) 0.095(5) Uani 1 1 d DU . . H70A H 0.8888 0.6935 0.8476 0.114 Uiso 1 1 calc R . . H70B H 0.8803 0.7433 0.8319 0.114 Uiso 1 1 calc R . . C71 C 1.0041(19) 0.7349(14) 0.8520(6) 0.103(6) Uani 1 1 d DU . . H71A H 1.0316 0.7617 0.8418 0.124 Uiso 1 1 calc R . . H71B H 1.0497 0.7095 0.8537 0.124 Uiso 1 1 calc R . . C72 C 0.974(3) 0.7511(16) 0.8819(6) 0.123(9) Uani 1 1 d DU . . H72A H 1.0259 0.7637 0.8922 0.184 Uiso 1 1 calc R . . H72B H 0.9492 0.7241 0.8922 0.184 Uiso 1 1 calc R . . H72C H 0.9278 0.7756 0.8802 0.184 Uiso 1 1 calc R . . C73 C 0.8069(15) 0.6477(8) 0.8079(5) 0.069(4) Uani 1 1 d DU . . H73A H 0.7560 0.6372 0.7960 0.082 Uiso 1 1 calc R . . H73B H 0.7819 0.6675 0.8233 0.082 Uiso 1 1 calc R . . C74 C 0.8534(17) 0.6037(9) 0.8210(6) 0.077(5) Uani 1 1 d DU . . H74A H 0.8707 0.5814 0.8058 0.092 Uiso 1 1 calc R . . H74B H 0.9088 0.6135 0.8311 0.092 Uiso 1 1 calc R . . C75 C 0.7879(18) 0.5794(10) 0.8417(6) 0.080(6) Uani 1 1 d DU . . H75A H 0.7667 0.6026 0.8558 0.096 Uiso 1 1 calc R . . H75B H 0.7349 0.5675 0.8312 0.096 Uiso 1 1 calc R . . C76 C 0.835(2) 0.5379(11) 0.8569(7) 0.101(8) Uani 1 1 d DU . . H76A H 0.7929 0.5235 0.8703 0.151 Uiso 1 1 calc R . . H76B H 0.8879 0.5496 0.8670 0.151 Uiso 1 1 calc R . . H76C H 0.8534 0.5142 0.8430 0.151 Uiso 1 1 calc R . . C77 C 0.9109(16) 0.6515(10) 0.7670(5) 0.060(4) Uani 1 1 d DU . . H77A H 0.9497 0.6261 0.7746 0.072 Uiso 1 1 calc R . . H77B H 0.9504 0.6741 0.7570 0.072 Uiso 1 1 calc R . . C78 C 0.8449(15) 0.6295(8) 0.7455(5) 0.050(4) Uani 1 1 d DU . . H78A H 0.7954 0.6136 0.7557 0.060 Uiso 1 1 calc R . . H78B H 0.8181 0.6550 0.7338 0.060 Uiso 1 1 calc R . . C79 C 0.8913(17) 0.5941(7) 0.7263(4) 0.048(4) Uani 1 1 d DU . . H79A H 0.9460 0.6089 0.7183 0.058 Uiso 1 1 calc R . . H79B H 0.8504 0.5864 0.7104 0.058 Uiso 1 1 calc R . . C80 C 0.9185(16) 0.5477(7) 0.7413(5) 0.046(5) Uani 1 1 d DU . . H80A H 0.9484 0.5267 0.7279 0.069 Uiso 1 1 calc R . . H80B H 0.8645 0.5322 0.7488 0.069 Uiso 1 1 calc R . . H80C H 0.9597 0.5549 0.7569 0.069 Uiso 1 1 calc R . . C81 C 0.8104(18) 0.7150(8) 0.7801(6) 0.070(4) Uani 1 1 d DU . . H81A H 0.7804 0.7303 0.7963 0.084 Uiso 1 1 calc R . . H81B H 0.7626 0.7009 0.7682 0.084 Uiso 1 1 calc R . . C82 C 0.8579(18) 0.7530(9) 0.7629(6) 0.079(5) Uani 1 1 d DU . . H82A H 0.8826 0.7387 0.7455 0.095 Uiso 1 1 calc R . . H82B H 0.9090 0.7657 0.7740 0.095 Uiso 1 1 calc R . . C83 C 0.795(2) 0.7933(10) 0.7550(7) 0.089(6) Uani 1 1 d DU . . H83A H 0.7807 0.8124 0.7719 0.107 Uiso 1 1 calc R . . H83B H 0.7376 0.7804 0.7475 0.107 Uiso 1 1 calc R . . C84 C 0.841(3) 0.8239(13) 0.7327(8) 0.121(9) Uani 1 1 d DU . . H84A H 0.8006 0.8499 0.7274 0.182 Uiso 1 1 calc R . . H84B H 0.8542 0.8047 0.7161 0.182 Uiso 1 1 calc R . . H84C H 0.8968 0.8368 0.7404 0.182 Uiso 1 1 calc R . . N5 N 0.5644(17) 0.2927(10) 0.6066(5) 0.116(5) Uani 1 1 d DU . . C85 C 0.653(2) 0.2855(12) 0.6200(8) 0.115(5) Uani 1 1 d DU . . H85A H 0.6810 0.2572 0.6115 0.138 Uiso 1 1 calc R . . H85B H 0.6429 0.2787 0.6402 0.138 Uiso 1 1 calc R . . C86 C 0.7200(17) 0.3262(12) 0.6178(8) 0.113(6) Uani 1 1 d DU . . H86A H 0.6925 0.3553 0.6255 0.136 Uiso 1 1 calc R . . H86B H 0.7350 0.3319 0.5978 0.136 Uiso 1 1 calc R . . C87 C 0.8059(19) 0.3146(13) 0.6343(8) 0.113(7) Uani 1 1 d DU . . H87A H 0.7899 0.3091 0.6542 0.136 Uiso 1 1 calc R . . H87B H 0.8317 0.2849 0.6267 0.136 Uiso 1 1 calc R . . C88 C 0.877(2) 0.3528(12) 0.6329(8) 0.108(9) Uani 1 1 d DU . . H88A H 0.9295 0.3433 0.6441 0.162 Uiso 1 1 calc R . . H88B H 0.8526 0.3824 0.6404 0.162 Uiso 1 1 calc R . . H88C H 0.8956 0.3576 0.6132 0.162 Uiso 1 1 calc R . . C89 C 0.5199(17) 0.3346(12) 0.6201(6) 0.121(6) Uani 1 1 d DU . . H89A H 0.4595 0.3388 0.6116 0.146 Uiso 1 1 calc R . . H89B H 0.5557 0.3632 0.6157 0.146 Uiso 1 1 calc R . . C90 C 0.510(2) 0.3309(11) 0.6518(6) 0.128(6) Uani 1 1 d DU . . H90A H 0.5698 0.3343 0.6606 0.153 Uiso 1 1 calc R . . H90B H 0.4872 0.2989 0.6565 0.153 Uiso 1 1 calc R . . C91 C 0.446(2) 0.3673(13) 0.6649(8) 0.133(7) Uani 1 1 d DU . . H91A H 0.4532 0.3678 0.6856 0.160 Uiso 1 1 calc R . . H91B H 0.4597 0.3992 0.6574 0.160 Uiso 1 1 calc R . . C92 C 0.351(2) 0.3527(17) 0.6569(9) 0.153(10) Uani 1 1 d DU . . H92A H 0.3079 0.3757 0.6645 0.230 Uiso 1 1 calc R . . H92B H 0.3379 0.3215 0.6648 0.230 Uiso 1 1 calc R . . H92C H 0.3453 0.3515 0.6364 0.230 Uiso 1 1 calc R . . C93 C 0.571(2) 0.3021(10) 0.5758(6) 0.120(5) Uani 1 1 d DU . . H93A H 0.6013 0.3328 0.5731 0.144 Uiso 1 1 calc R . . H93B H 0.5090 0.3052 0.5682 0.144 Uiso 1 1 calc R . . C94 C 0.621(3) 0.2646(13) 0.5581(5) 0.126(6) Uani 1 1 d DU . . H94A H 0.6860 0.2650 0.5630 0.151 Uiso 1 1 calc R . . H94B H 0.5972 0.2329 0.5625 0.151 Uiso 1 1 calc R . . C95 C 0.610(3) 0.2744(14) 0.5267(5) 0.131(7) Uani 1 1 d DU . . H95A H 0.6389 0.3050 0.5222 0.158 Uiso 1 1 calc R . . H95B H 0.5451 0.2773 0.5224 0.158 Uiso 1 1 calc R . . C96 C 0.651(4) 0.2357(15) 0.5078(7) 0.147(10) Uani 1 1 d DU . . H96A H 0.6503 0.2461 0.4881 0.221 Uiso 1 1 calc R . . H96B H 0.6165 0.2066 0.5098 0.221 Uiso 1 1 calc R . . H96C H 0.7138 0.2299 0.5136 0.221 Uiso 1 1 calc R . . C97 C 0.5131(18) 0.2465(9) 0.6121(6) 0.119(5) Uani 1 1 d DU . . H97A H 0.5439 0.2203 0.6023 0.143 Uiso 1 1 calc R . . H97B H 0.5141 0.2396 0.6326 0.143 Uiso 1 1 calc R . . C98 C 0.4150(19) 0.2490(11) 0.6021(9) 0.122(6) Uani 1 1 d DU . . H98A H 0.4128 0.2560 0.5817 0.147 Uiso 1 1 calc R . . H98B H 0.3826 0.2744 0.6123 0.147 Uiso 1 1 calc R . . C99 C 0.371(2) 0.2009(11) 0.6082(10) 0.127(7) Uani 1 1 d DU . . H99A H 0.4032 0.1759 0.5977 0.152 Uiso 1 1 calc R . . H99B H 0.3755 0.1938 0.6286 0.152 Uiso 1 1 calc R . . C100 C 0.271(2) 0.2004(15) 0.5995(10) 0.137(10) Uani 1 1 d DU . . H10A H 0.2447 0.1698 0.6045 0.206 Uiso 1 1 calc R . . H10B H 0.2666 0.2054 0.5792 0.206 Uiso 1 1 calc R . . H10C H 0.2393 0.2256 0.6095 0.206 Uiso 1 1 calc R . . N6 N 0.3568(18) 0.5329(9) 0.3659(5) 0.136(5) Uani 1 1 d DU . . C101 C 0.381(3) 0.4808(9) 0.3636(6) 0.139(6) Uani 1 1 d DU . . H10D H 0.3572 0.4685 0.3456 0.166 Uiso 1 1 calc R . . H10E H 0.4475 0.4780 0.3630 0.166 Uiso 1 1 calc R . . C102 C 0.346(3) 0.4500(11) 0.3873(8) 0.142(7) Uani 1 1 d DU . . H10F H 0.2797 0.4489 0.3871 0.170 Uiso 1 1 calc R . . H10G H 0.3662 0.4625 0.4058 0.170 Uiso 1 1 calc R . . C103 C 0.386(3) 0.4001(11) 0.3824(8) 0.144(7) Uani 1 1 d DU . . H10H H 0.4522 0.4021 0.3810 0.173 Uiso 1 1 calc R . . H10I H 0.3626 0.3872 0.3644 0.173 Uiso 1 1 calc R . . C104 C 0.359(3) 0.3671(13) 0.4070(9) 0.145(10) Uani 1 1 d DU . . H10J H 0.3875 0.3362 0.4043 0.218 Uiso 1 1 calc R . . H10K H 0.2934 0.3633 0.4073 0.218 Uiso 1 1 calc R . . H10L H 0.3792 0.3808 0.4249 0.218 Uiso 1 1 calc R . . C105 C 0.3914(18) 0.5567(14) 0.3404(5) 0.135(6) Uani 1 1 d DU . . H10M H 0.4554 0.5477 0.3380 0.162 Uiso 1 1 calc R . . H10N H 0.3896 0.5912 0.3437 0.162 Uiso 1 1 calc R . . C106 C 0.342(2) 0.5465(14) 0.3128(5) 0.135(6) Uani 1 1 d DU . . H10O H 0.2880 0.5666 0.3115 0.162 Uiso 1 1 calc R . . H10P H 0.3227 0.5131 0.3125 0.162 Uiso 1 1 calc R . . C107 C 0.403(3) 0.5560(18) 0.2871(6) 0.135(7) Uani 1 1 d DU . . H10Q H 0.4263 0.5888 0.2878 0.162 Uiso 1 1 calc R . . H10R H 0.4557 0.5343 0.2875 0.162 Uiso 1 1 calc R . . C108 C 0.350(3) 0.5486(16) 0.2597(6) 0.127(9) Uani 1 1 d DU . . H10S H 0.3879 0.5562 0.2435 0.191 Uiso 1 1 calc R . . H10T H 0.2968 0.5692 0.2597 0.191 Uiso 1 1 calc R . . H10U H 0.3303 0.5156 0.2585 0.191 Uiso 1 1 calc R . . C109 C 0.2634(18) 0.5370(11) 0.3721(9) 0.139(6) Uani 1 1 d DU . . H10V H 0.2510 0.5228 0.3908 0.167 Uiso 1 1 calc R . . H10W H 0.2282 0.5193 0.3578 0.167 Uiso 1 1 calc R . . C110 C 0.2330(16) 0.5898(12) 0.3722(11) 0.144(7) Uani 1 1 d DU . . H11A H 0.2553 0.6060 0.3893 0.172 Uiso 1 1 calc R . . H11B H 0.2570 0.6064 0.3554 0.172 Uiso 1 1 calc R . . C111 C 0.1299(19) 0.5898(13) 0.3717(11) 0.146(7) Uani 1 1 d DU . . H11C H 0.1091 0.5765 0.3535 0.175 Uiso 1 1 calc R . . H11D H 0.1075 0.5689 0.3869 0.175 Uiso 1 1 calc R . . C112 C 0.089(3) 0.6389(14) 0.3755(10) 0.143(10) Uani 1 1 d DU . . H11E H 0.0233 0.6366 0.3757 0.215 Uiso 1 1 calc R . . H11F H 0.1078 0.6592 0.3598 0.215 Uiso 1 1 calc R . . H11G H 0.1101 0.6526 0.3933 0.215 Uiso 1 1 calc R . . C113 C 0.4023(15) 0.5572(14) 0.3899(5) 0.137(6) Uani 1 1 d DU . . H11H H 0.3727 0.5471 0.4076 0.165 Uiso 1 1 calc R . . H11I H 0.3925 0.5916 0.3879 0.165 Uiso 1 1 calc R . . C114 C 0.5019(18) 0.5485(16) 0.3928(8) 0.137(7) Uani 1 1 d DU . . H11J H 0.5325 0.5586 0.3752 0.165 Uiso 1 1 calc R . . H11K H 0.5127 0.5143 0.3952 0.165 Uiso 1 1 calc R . . C115 C 0.543(2) 0.5753(15) 0.4179(8) 0.138(7) Uani 1 1 d DU . . H11L H 0.5040 0.5707 0.4347 0.165 Uiso 1 1 calc R . . H11M H 0.5443 0.6095 0.4135 0.165 Uiso 1 1 calc R . . C116 C 0.639(2) 0.5577(17) 0.4243(8) 0.141(10) Uani 1 1 d DU . . H11N H 0.6647 0.5765 0.4397 0.212 Uiso 1 1 calc R . . H11O H 0.6765 0.5610 0.4074 0.212 Uiso 1 1 calc R . . H11P H 0.6368 0.5244 0.4300 0.212 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 W1 0.0218(4) 0.0279(5) 0.0263(4) 0.0034(3) 0.0018(3) -0.0013(4) W2 0.0194(4) 0.0235(4) 0.0374(4) -0.0055(3) -0.0018(4) 0.0024(4) W3 0.0201(4) 0.0211(4) 0.0273(4) -0.0020(3) 0.0010(3) -0.0024(3) W4 0.0243(4) 0.0174(4) 0.0318(4) -0.0017(3) 0.0007(3) 0.0007(3) W5 0.0241(5) 0.0564(6) 0.0268(4) -0.0004(4) 0.0030(4) -0.0011(4) W6 0.0265(5) 0.0397(5) 0.0285(4) -0.0069(4) -0.0005(4) -0.0004(4) W7 0.0229(4) 0.0320(5) 0.0281(4) -0.0020(4) 0.0018(3) -0.0029(4) W8 0.0196(4) 0.0210(4) 0.0338(4) -0.0039(3) -0.0018(3) -0.0018(3) W9 0.0304(5) 0.0265(5) 0.0309(4) 0.0035(3) -0.0023(4) -0.0004(4) W10 0.0219(5) 0.0288(5) 0.0328(4) -0.0074(4) -0.0034(3) 0.0004(4) W11 0.0250(5) 0.0163(4) 0.0383(4) -0.0007(3) -0.0025(4) -0.0003(4) W12 0.0239(5) 0.0590(7) 0.0458(5) 0.0255(5) 0.0028(4) 0.0063(5) W13 0.0249(5) 0.0454(6) 0.0293(4) -0.0060(4) -0.0009(4) -0.0055(4) W14 0.0251(5) 0.0278(5) 0.0397(5) -0.0123(4) -0.0032(4) 0.0033(4) W15 0.0219(5) 0.0231(4) 0.0364(4) -0.0018(3) -0.0036(4) 0.0032(4) W16 0.0273(5) 0.0255(5) 0.0378(5) 0.0044(4) -0.0018(4) 0.0006(4) W17 0.0249(5) 0.0609(7) 0.0410(5) 0.0267(5) 0.0028(4) 0.0031(5) W18 0.0339(6) 0.0418(6) 0.0650(7) -0.0200(5) 0.0120(5) -0.0011(5) W19 0.0389(6) 0.1019(10) 0.0397(6) -0.0312(6) 0.0049(5) -0.0212(7) W20 0.0337(6) 0.1347(13) 0.0280(5) 0.0173(6) -0.0066(4) -0.0151(7) W21 0.0411(7) 0.1228(12) 0.0380(6) -0.0340(7) 0.0115(5) -0.0220(7) W22 0.0387(6) 0.0325(6) 0.0655(7) -0.0172(5) 0.0085(5) -0.0049(5) Zr1 0.0231(11) 0.0285(11) 0.0311(10) 0.0000(8) 0.0008(8) -0.0056(9) Zr2 0.0216(10) 0.0253(10) 0.0292(9) -0.0018(8) 0.0013(8) -0.0049(9) P1 0.017(2) 0.025(2) 0.032(2) -0.0002(18) 0.0020(19) 0.0013(19) P2 0.023(2) 0.047(3) 0.025(2) -0.002(2) -0.0002(19) 0.003(2) Al1 0.027(3) 0.022(3) 0.028(3) -0.004(2) 0.005(2) -0.001(2) Al2 0.022(3) 0.020(3) 0.032(3) -0.004(2) -0.001(2) 0.000(2) O1 0.028(6) 0.035(5) 0.034(6) -0.005(4) -0.008(5) 0.003(5) O2 0.020(6) 0.041(7) 0.032(4) 0.004(5) -0.007(4) -0.008(5) O3 0.020(5) 0.046(7) 0.028(5) -0.010(5) 0.005(4) 0.006(5) O4 0.025(5) 0.033(6) 0.031(5) -0.009(5) 0.005(4) 0.010(4) O5 0.036(7) 0.051(8) 0.023(6) -0.005(6) 0.005(5) -0.002(6) O6 0.042(9) 0.037(6) 0.058(9) -0.027(6) -0.005(8) 0.012(6) O7 0.023(6) 0.038(5) 0.024(5) 0.008(4) 0.001(5) 0.001(5) O8 0.028(7) 0.021(6) 0.047(4) -0.003(4) -0.005(5) 0.008(6) O9 0.023(4) 0.023(4) 0.027(4) -0.001(3) -0.004(4) 0.002(4) O10 0.019(4) 0.016(4) 0.026(4) -0.006(3) 0.001(4) -0.001(4) O11 0.028(5) 0.025(6) 0.024(5) -0.006(5) -0.006(4) -0.004(4) O12 0.035(8) 0.025(6) 0.038(7) -0.008(5) 0.003(6) -0.009(6) O13 0.016(6) 0.020(5) 0.038(5) -0.001(4) -0.009(5) 0.002(5) O14 0.020(4) 0.020(5) 0.039(4) -0.001(4) -0.002(4) 0.000(4) O15 0.037(5) 0.021(5) 0.023(6) -0.006(4) -0.012(5) -0.002(4) O16 0.026(6) 0.018(6) 0.039(4) -0.002(4) -0.005(4) -0.001(5) O17 0.018(6) 0.025(5) 0.032(5) -0.008(4) 0.004(5) 0.005(4) O18 0.015(6) 0.028(5) 0.029(5) 0.003(4) 0.002(5) -0.005(4) O19 0.029(6) 0.038(7) 0.031(6) -0.011(6) -0.004(5) 0.004(5) O20 0.026(5) 0.013(5) 0.038(6) -0.003(4) 0.004(4) 0.006(4) O21 0.049(8) 0.032(6) 0.033(6) 0.009(5) -0.008(6) -0.014(6) O22 0.026(6) 0.036(5) 0.026(4) -0.004(4) 0.004(4) -0.007(5) O23 0.023(4) 0.033(7) 0.030(5) 0.005(5) 0.003(4) -0.001(4) O24 0.021(6) 0.035(6) 0.038(4) -0.002(4) 0.007(4) 0.005(5) O25 0.033(5) 0.006(5) 0.039(6) 0.002(5) 0.005(5) 0.000(4) O26 0.020(5) 0.024(5) 0.024(5) -0.005(4) 0.004(4) -0.004(5) O27 0.030(5) 0.025(6) 0.025(4) 0.000(3) 0.001(4) -0.001(4) O28 0.026(6) 0.045(8) 0.042(7) -0.004(6) 0.004(5) 0.003(5) O29 0.038(7) 0.078(9) 0.034(5) -0.018(5) -0.001(5) -0.013(6) O30 0.026(7) 0.070(8) 0.082(10) 0.045(8) 0.002(8) 0.011(7) O31 0.028(7) 0.035(6) 0.048(5) 0.007(5) -0.002(5) 0.001(5) O32 0.022(4) 0.046(6) 0.022(4) -0.001(4) -0.001(4) 0.001(4) O33 0.030(5) 0.023(6) 0.028(5) 0.016(4) 0.001(4) -0.005(5) O34 0.033(6) 0.073(11) 0.039(8) -0.006(7) 0.014(6) -0.009(6) O35 0.021(4) 0.020(4) 0.023(4) -0.004(3) 0.002(3) 0.005(4) O36 0.025(5) 0.025(6) 0.032(6) 0.002(4) 0.001(4) -0.010(4) O37 0.027(5) 0.036(7) 0.037(6) 0.008(5) -0.006(4) 0.003(5) O38 0.029(5) 0.046(7) 0.026(5) -0.006(5) -0.011(4) 0.005(5) O39 0.020(6) 0.047(5) 0.034(5) -0.021(4) -0.002(5) 0.012(5) O40 0.033(5) 0.033(6) 0.046(7) -0.016(5) -0.007(5) 0.000(4) O41 0.028(5) 0.034(8) 0.040(8) 0.007(6) 0.011(5) 0.008(5) O42 0.028(7) 0.037(6) 0.040(5) 0.012(4) 0.009(4) 0.003(5) O43 0.026(6) 0.033(5) 0.029(6) 0.006(4) -0.002(5) -0.001(4) O44 0.028(4) 0.043(4) 0.020(4) 0.006(4) 0.001(3) 0.000(4) O45 0.031(5) 0.063(5) 0.032(4) -0.007(4) 0.004(4) -0.004(4) O46 0.012(6) 0.062(6) 0.030(6) 0.004(5) 0.001(5) 0.003(4) O47 0.022(5) 0.047(6) 0.046(7) -0.015(5) -0.007(5) -0.005(4) O48 0.030(5) 0.019(5) 0.032(6) -0.003(5) -0.009(5) 0.001(4) O49 0.035(7) 0.090(7) 0.038(6) 0.025(5) -0.003(5) -0.002(6) O50 0.035(7) 0.129(7) 0.041(7) -0.007(6) 0.000(5) -0.021(6) O51 0.042(9) 0.068(6) 0.066(9) 0.042(6) 0.001(7) 0.005(6) O52 0.029(5) 0.034(4) 0.038(4) -0.004(4) 0.002(4) 0.001(4) O53 0.027(6) 0.045(6) 0.032(6) 0.002(5) -0.004(5) 0.006(5) O54 0.030(6) 0.032(7) 0.040(7) 0.002(5) 0.003(5) 0.005(5) O55 0.030(5) 0.034(7) 0.034(7) -0.002(6) -0.007(5) -0.003(5) O56 0.033(7) 0.021(5) 0.051(7) -0.001(5) -0.015(6) 0.002(5) O57 0.029(5) 0.035(7) 0.031(6) 0.001(5) -0.001(4) 0.004(4) O58 0.022(6) 0.019(4) 0.035(5) -0.001(4) 0.010(5) 0.003(5) O59 0.018(7) 0.036(8) 0.052(6) 0.009(5) -0.012(5) 0.002(6) O60 0.028(5) 0.017(5) 0.025(6) -0.004(4) -0.003(4) -0.013(4) O61 0.041(9) 0.077(11) 0.025(5) -0.014(6) 0.000(5) 0.000(8) O62 0.039(7) 0.021(5) 0.036(5) 0.003(4) -0.002(5) -0.004(5) O63 0.022(4) 0.022(4) 0.026(4) -0.004(3) -0.002(3) 0.000(3) O64 0.047(8) 0.065(8) 0.058(6) -0.024(5) 0.009(5) -0.015(6) O65 0.055(7) 0.126(9) 0.033(6) -0.005(6) 0.006(5) -0.024(6) O66 0.038(7) 0.072(7) 0.033(6) -0.010(5) 0.013(5) -0.001(6) O67 0.029(6) 0.060(6) 0.031(6) 0.010(5) 0.000(5) -0.011(5) O68 0.021(6) 0.043(7) 0.061(5) -0.002(5) -0.001(5) 0.001(5) O69 0.021(6) 0.030(6) 0.052(6) 0.002(5) 0.000(5) -0.002(5) O70 0.028(6) 0.050(5) 0.039(7) -0.013(5) -0.004(5) -0.006(5) O71 0.031(5) 0.052(8) 0.052(7) 0.018(6) 0.002(5) 0.007(5) O72 0.044(6) 0.034(6) 0.077(8) -0.023(6) 0.008(6) 0.000(5) O73 0.048(9) 0.037(6) 0.083(9) -0.021(6) 0.005(8) -0.015(6) O74 0.055(6) 0.102(9) 0.045(7) -0.034(6) 0.014(5) -0.022(6) O75 0.046(7) 0.045(8) 0.097(12) -0.030(9) 0.022(8) -0.001(6) O76 0.052(9) 0.117(11) 0.055(10) -0.048(8) 0.016(7) -0.027(9) O77 0.045(8) 0.063(8) 0.057(5) -0.041(5) 0.011(5) -0.017(6) O78 0.022(7) 0.082(9) 0.036(5) 0.029(5) -0.014(5) 0.000(6) O79 0.052(9) 0.152(11) 0.036(6) 0.026(8) -0.005(6) -0.020(8) O80 0.043(8) 0.126(12) 0.055(7) -0.048(7) 0.011(6) -0.033(7) C1 0.036(6) 0.034(4) 0.052(6) -0.004(4) 0.001(5) 0.015(5) C2 0.031(6) 0.037(6) 0.047(5) 0.001(4) 0.004(5) 0.013(5) C3 0.028(5) 0.048(6) 0.046(6) -0.001(5) 0.002(4) 0.009(5) C4 0.034(5) 0.057(6) 0.045(6) 0.007(6) 0.006(5) 0.011(5) C5 0.040(6) 0.049(5) 0.049(6) -0.005(5) 0.000(5) 0.018(5) C6 0.043(6) 0.045(7) 0.062(7) 0.008(6) 0.001(5) -0.013(5) C7 0.050(7) 0.037(4) 0.061(7) 0.006(5) 0.000(5) -0.017(5) C8 0.052(7) 0.028(4) 0.061(7) 0.009(5) 0.008(6) -0.006(5) C9 0.045(6) 0.033(5) 0.059(6) 0.017(4) 0.002(5) -0.009(5) C10 0.044(7) 0.040(6) 0.055(6) 0.011(5) 0.005(5) -0.011(5) C11 0.021(5) 0.038(6) 0.034(5) -0.001(4) 0.000(4) -0.005(5) C12 0.023(6) 0.037(5) 0.040(6) 0.003(5) -0.003(5) 0.000(5) C13 0.023(5) 0.036(5) 0.038(6) -0.005(5) -0.002(5) 0.000(4) C14 0.024(4) 0.041(6) 0.038(5) -0.006(5) 0.003(4) -0.007(4) C15 0.024(4) 0.042(6) 0.041(6) -0.005(5) 0.001(4) -0.011(4) C16 0.053(7) 0.029(5) 0.032(5) 0.003(4) 0.005(4) -0.004(5) C17 0.050(6) 0.025(5) 0.035(5) 0.006(4) 0.000(5) 0.001(4) C18 0.052(6) 0.027(4) 0.032(6) 0.007(4) 0.005(5) 0.003(4) C19 0.055(7) 0.027(4) 0.032(6) 0.001(4) 0.006(5) -0.007(4) C20 0.054(6) 0.031(5) 0.034(6) 0.002(4) 0.008(5) -0.008(5) N1 0.071(6) 0.058(6) 0.092(6) 0.009(5) 0.001(6) 0.005(6) C21 0.067(7) 0.054(7) 0.084(8) 0.006(7) 0.001(7) 0.007(6) C22 0.070(7) 0.060(8) 0.084(9) 0.003(8) -0.001(8) 0.009(7) C23 0.068(8) 0.065(10) 0.089(10) -0.002(9) 0.001(9) 0.004(8) C24 0.077(15) 0.079(15) 0.101(13) -0.015(13) 0.030(13) 0.005(13) C25 0.067(7) 0.066(8) 0.090(8) 0.006(7) 0.000(7) 0.003(6) C26 0.072(7) 0.076(9) 0.091(9) 0.003(8) 0.007(8) 0.003(7) C27 0.073(8) 0.086(10) 0.091(10) 0.004(9) 0.010(9) 0.008(8) C28 0.072(15) 0.102(16) 0.081(13) 0.008(12) 0.017(13) 0.009(13) C29 0.081(8) 0.059(8) 0.092(7) 0.006(6) -0.003(8) -0.002(7) C30 0.096(9) 0.068(9) 0.093(7) 0.002(7) -0.003(9) -0.004(8) C31 0.111(11) 0.078(10) 0.096(8) -0.003(8) -0.007(10) -0.003(10) C32 0.141(18) 0.091(17) 0.098(10) -0.005(12) -0.010(16) -0.006(16) C33 0.073(8) 0.059(8) 0.094(7) 0.013(6) 0.004(8) 0.002(7) C34 0.072(9) 0.052(8) 0.094(7) 0.015(7) 0.004(8) 0.000(8) C35 0.071(10) 0.054(9) 0.093(8) 0.014(8) 0.000(9) -0.002(8) C36 0.063(13) 0.056(14) 0.099(15) 0.016(12) 0.001(13) 0.001(11) N2 0.076(7) 0.088(7) 0.076(6) -0.020(5) -0.002(5) 0.001(6) C37 0.071(8) 0.083(8) 0.072(7) -0.014(6) -0.004(6) 0.009(7) C38 0.065(9) 0.077(9) 0.073(8) -0.012(7) -0.006(7) 0.013(8) C39 0.059(9) 0.077(10) 0.068(8) -0.015(8) -0.013(8) 0.011(9) C40 0.047(12) 0.088(13) 0.043(10) -0.015(9) -0.037(9) 0.006(12) C41 0.081(8) 0.097(8) 0.087(8) -0.011(7) -0.005(7) -0.006(7) C42 0.087(10) 0.104(9) 0.094(9) -0.006(8) -0.002(8) -0.010(8) C43 0.093(11) 0.105(10) 0.102(10) 0.002(9) -0.004(9) -0.009(9) C44 0.126(17) 0.128(15) 0.115(17) 0.018(15) -0.006(16) 0.005(14) C45 0.078(8) 0.089(8) 0.084(8) -0.023(7) 0.001(7) 0.005(7) C46 0.095(9) 0.092(9) 0.097(9) -0.017(7) 0.004(8) 0.011(8) C47 0.107(11) 0.096(10) 0.106(11) -0.014(9) 0.007(10) 0.018(9) C48 0.143(18) 0.107(16) 0.132(17) 0.002(12) 0.016(15) 0.025(14) C49 0.078(8) 0.092(8) 0.074(8) -0.020(7) 0.000(6) -0.002(7) C50 0.081(9) 0.103(9) 0.080(9) -0.020(8) -0.006(7) -0.005(8) C51 0.089(10) 0.112(11) 0.082(10) -0.023(9) -0.013(8) -0.005(9) C52 0.094(16) 0.116(15) 0.066(14) -0.036(12) -0.018(13) -0.014(12) N3 0.064(6) 0.067(6) 0.068(5) 0.013(5) -0.001(5) 0.001(5) C53 0.074(8) 0.075(7) 0.072(7) 0.011(6) 0.004(6) 0.005(7) C54 0.087(9) 0.096(9) 0.086(8) 0.008(8) 0.014(7) 0.000(8) C55 0.097(11) 0.102(10) 0.090(10) 0.004(8) 0.021(9) 0.002(9) C56 0.106(17) 0.112(14) 0.119(17) -0.003(14) 0.018(15) 0.009(13) C57 0.066(7) 0.077(8) 0.074(7) 0.010(6) 0.005(6) -0.006(7) C58 0.069(9) 0.087(9) 0.078(8) 0.010(7) 0.008(7) -0.010(8) C59 0.073(10) 0.097(11) 0.085(9) 0.012(9) 0.013(8) -0.011(9) C60 0.087(16) 0.114(17) 0.096(14) 0.005(12) 0.027(13) 0.010(15) C61 0.061(7) 0.069(8) 0.069(7) 0.018(6) 0.000(6) 0.004(6) C62 0.066(8) 0.077(9) 0.077(9) 0.015(8) -0.001(7) 0.015(7) C63 0.066(9) 0.085(10) 0.082(10) 0.009(9) -0.003(8) 0.019(8) C64 0.069(14) 0.112(17) 0.111(16) -0.006(14) -0.011(12) 0.039(13) C65 0.063(5) 0.066(5) 0.066(5) 0.008(5) -0.004(5) 0.001(5) C66 0.062(7) 0.064(7) 0.062(7) 0.009(6) -0.001(6) 0.000(6) C67 0.062(8) 0.063(8) 0.063(8) 0.009(7) -0.003(7) -0.001(7) C68 0.066(13) 0.055(12) 0.049(11) 0.005(10) -0.014(10) -0.002(12) C365 0.063(5) 0.066(5) 0.066(5) 0.008(5) -0.004(5) 0.001(5) C366 0.064(7) 0.065(7) 0.065(6) 0.008(6) -0.003(6) 0.002(6) C367 0.066(8) 0.064(8) 0.067(8) 0.007(7) -0.004(7) 0.001(8) C368 0.072(15) 0.062(14) 0.070(11) 0.006(11) -0.011(13) -0.003(14) N4 0.064(7) 0.068(6) 0.069(6) -0.014(5) -0.004(5) -0.002(5) C69 0.072(8) 0.081(8) 0.082(8) -0.024(7) -0.011(7) -0.005(7) C70 0.089(9) 0.102(10) 0.093(8) -0.032(8) -0.010(8) -0.003(8) C71 0.100(11) 0.113(11) 0.096(10) -0.036(9) -0.017(9) -0.003(10) C72 0.126(18) 0.149(18) 0.094(13) -0.034(14) -0.019(13) 0.005(17) C73 0.065(8) 0.072(8) 0.069(7) -0.007(6) -0.002(7) 0.000(7) C74 0.071(9) 0.085(8) 0.074(8) 0.006(7) -0.003(8) 0.000(8) C75 0.074(10) 0.089(10) 0.077(10) 0.012(8) -0.002(9) -0.001(9) C76 0.095(16) 0.105(16) 0.101(16) 0.032(12) -0.005(14) 0.005(14) C77 0.059(8) 0.058(7) 0.063(7) -0.009(6) -0.007(6) 0.001(6) C78 0.049(8) 0.048(7) 0.054(7) -0.009(6) -0.001(7) 0.010(7) C79 0.045(9) 0.048(8) 0.050(8) -0.009(6) -0.001(7) 0.014(8) C80 0.034(11) 0.045(10) 0.058(12) -0.011(9) 0.002(10) 0.004(9) C81 0.064(8) 0.071(7) 0.076(8) -0.012(6) 0.002(7) 0.000(6) C82 0.071(9) 0.080(8) 0.087(9) -0.005(7) 0.006(8) 0.004(8) C83 0.082(11) 0.087(9) 0.097(10) -0.002(8) 0.001(9) 0.010(9) C84 0.112(17) 0.112(16) 0.140(17) 0.027(12) 0.002(15) 0.009(15) N5 0.128(7) 0.107(7) 0.114(7) 0.013(6) -0.007(7) 0.002(6) C85 0.125(8) 0.108(9) 0.112(9) 0.012(8) -0.007(8) 0.003(7) C86 0.123(9) 0.108(10) 0.108(10) 0.012(9) -0.007(9) 0.005(8) C87 0.122(10) 0.109(11) 0.109(11) 0.007(10) -0.006(9) 0.008(9) C88 0.124(14) 0.093(16) 0.106(17) 0.005(15) -0.010(15) 0.016(12) C89 0.134(9) 0.112(8) 0.119(8) 0.011(8) -0.004(8) 0.006(8) C90 0.142(10) 0.117(10) 0.123(9) 0.008(9) 0.001(9) 0.008(9) C91 0.145(12) 0.125(12) 0.131(11) 0.005(10) 0.003(10) 0.011(10) C92 0.145(13) 0.153(19) 0.163(19) -0.001(17) 0.010(17) 0.009(15) C93 0.135(9) 0.113(9) 0.111(8) 0.011(7) -0.010(7) 0.003(8) C94 0.142(11) 0.119(10) 0.117(9) 0.007(8) -0.010(9) 0.008(9) C95 0.153(12) 0.123(12) 0.119(9) 0.004(10) -0.005(10) 0.012(10) C96 0.173(19) 0.137(18) 0.131(14) -0.003(15) 0.002(17) 0.024(17) C97 0.127(9) 0.111(8) 0.119(9) 0.010(8) -0.002(8) 0.000(7) C98 0.126(9) 0.116(10) 0.126(10) 0.007(9) 0.000(9) 0.001(8) C99 0.130(11) 0.121(11) 0.129(12) 0.004(10) 0.001(10) -0.003(9) C100 0.138(14) 0.127(18) 0.146(18) -0.009(17) -0.002(16) -0.012(13) N6 0.140(8) 0.145(8) 0.122(7) -0.001(7) 0.000(7) -0.007(7) C101 0.144(9) 0.145(8) 0.127(9) 0.001(7) 0.002(8) -0.006(8) C102 0.147(11) 0.146(9) 0.132(10) 0.006(8) 0.000(9) -0.005(9) C103 0.149(12) 0.148(10) 0.136(12) 0.006(10) 0.000(11) -0.006(10) C104 0.147(19) 0.145(15) 0.144(18) 0.009(14) -0.007(17) -0.012(17) C105 0.142(9) 0.143(9) 0.120(8) -0.003(8) -0.001(8) -0.014(8) C106 0.144(11) 0.142(10) 0.119(8) -0.001(9) 0.003(8) -0.019(9) C107 0.146(12) 0.139(12) 0.119(9) -0.004(10) 0.004(9) -0.023(11) C108 0.151(19) 0.117(18) 0.113(11) 0.002(16) 0.007(13) -0.025(17) C109 0.141(8) 0.147(9) 0.130(9) -0.001(8) 0.000(8) -0.004(8) C110 0.148(10) 0.147(10) 0.136(10) 0.004(9) -0.003(9) -0.001(8) C111 0.151(11) 0.147(12) 0.141(12) 0.006(11) -0.011(11) 0.003(9) C112 0.154(16) 0.136(16) 0.140(18) 0.016(17) -0.029(17) 0.001(14) C113 0.139(9) 0.152(9) 0.122(8) -0.003(8) -0.001(8) -0.003(8) C114 0.136(9) 0.156(11) 0.119(10) -0.007(9) 0.001(8) -0.003(9) C115 0.137(11) 0.159(12) 0.117(11) -0.008(10) 0.004(9) -0.003(11) C116 0.139(15) 0.178(19) 0.107(17) -0.004(17) 0.001(13) -0.001(16) #============================================================================== _computing_data_collection 'CrystalClear (Rigaku Inc., 2008)' _computing_cell_refinement CrystalClear _computing_data_reduction CrystalClear _computing_structure_solution 'SIR2004 (Burla, et al., 2005)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _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_publ_flag _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 W1 O24 1.754(14) yes . . W1 O25 1.826(14) yes . . W1 O33 2.000(14) yes . . W1 O42 1.958(15) yes . . W1 O43 1.890(14) yes . . W1 O44 2.356(14) yes . . W2 O1 1.963(15) yes . . W2 O4 1.935(14) yes . . W2 O53 1.910(15) yes . . W2 O54 1.686(15) yes . . W2 O57 1.894(14) yes . . W2 O63 2.490(13) yes . . W3 O1 1.934(15) yes . . W3 O2 2.010(14) yes . . W3 O11 1.798(14) yes . . W3 O22 1.730(14) yes . . W3 O60 1.871(13) yes . . W3 O63 2.371(13) yes . . W4 O10 2.488(12) yes . . W4 O12 1.723(14) yes . . W4 O20 1.928(14) yes . . W4 O58 1.787(13) yes . . W4 O60 1.968(14) yes . . W4 O62 2.028(14) yes . . W5 O33 1.871(13) yes . . W5 O34 1.700(16) yes . . W5 O44 2.481(14) yes . . W5 O66 1.932(16) yes . . W5 O67 1.933(16) yes . . W5 O70 1.929(16) yes . . W6 O3 1.874(14) yes . . W6 O7 1.899(15) yes . . W6 O38 1.907(15) yes . . W6 O39 1.954(16) yes . . W6 O61 1.722(14) yes . . W7 O2 1.876(14) yes . . W7 O3 1.962(14) yes . . W7 O5 1.706(15) yes . . W7 O36 1.907(14) yes . . W7 O53 1.948(15) yes . . W8 O9 2.462(14) yes . . W8 O14 1.895(14) yes . . W8 O15 1.910(14) yes . . W8 O16 1.963(14) yes . . W8 O17 1.929(13) yes . . W8 O55 1.686(15) yes . . W9 O7 1.957(14) yes . . W9 O10 2.405(12) yes . . W9 O21 1.693(15) yes . . W9 O36 1.949(14) yes . . W9 O37 1.950(15) yes . . W9 O62 1.859(14) yes . . W10 O16 1.882(14) yes . . W10 O18 1.964(13) yes . . W10 O19 1.698(15) yes . . W10 O38 1.947(14) yes . . W10 O40 1.873(15) yes . . W11 O8 2.013(15) yes . . W11 O9 2.481(13) yes . . W11 O13 1.807(13) yes . . W11 O15 1.947(15) yes . . W11 O56 1.684(14) yes . . W11 O57 1.981(15) yes . . W12 O30 1.715(18) yes . . W12 O31 1.870(15) yes . . W12 O46 1.927(16) yes . . W12 O71 1.949(16) yes . . W12 O78 2.037(15) yes . . W13 O27 1.927(13) yes . . W13 O28 1.689(15) yes . . W13 O29 1.907(15) yes . . W13 O32 2.451(14) yes . . W13 O46 1.925(16) yes . . W13 O47 1.873(16) yes . . W14 O4 1.909(14) yes . . W14 O6 1.711(16) yes . . W14 O8 1.856(15) yes . . W14 O35 2.440(13) yes . . W14 O39 1.909(15) yes . . W14 O40 1.973(15) yes . . W15 O10 2.436(13) yes . . W15 O17 1.928(13) yes . . W15 O18 1.898(13) yes . . W15 O20 1.922(13) yes . . W15 O37 1.919(14) yes . . W15 O41 1.720(15) yes . . W16 O43 1.952(14) yes . . W16 O48 1.812(14) yes . . W16 O52 2.440(14) yes . . W16 O59 1.674(15) yes . . W16 O68 2.033(16) yes . . W16 O69 1.959(15) yes . . W17 O42 1.941(15) yes . . W17 O44 2.461(15) yes . . W17 O49 1.968(17) yes . . W17 O51 1.680(19) yes . . W17 O67 1.961(15) yes . . W17 O71 1.928(16) yes . . W18 O52 2.411(15) yes . . W18 O68 1.839(17) yes . . W18 O70 1.927(16) yes . . W18 O72 1.944(17) yes . . W18 O75 1.718(19) yes . . W18 O77 1.966(17) yes . . W19 O29 1.924(16) yes . . W19 O45 2.457(17) yes . . W19 O50 1.88(3) yes . . W19 O64 1.904(18) yes . . W19 O74 1.936(19) yes . . W19 O76 1.77(2) yes . . W20 O45 2.439(16) yes . . W20 O49 1.880(19) yes . . W20 O50 1.96(3) yes . . W20 O65 1.94(2) yes . . W20 O78 1.835(15) yes . . W20 O79 1.65(2) yes . . W21 O45 2.516(15) yes . . W21 O65 1.92(2) yes . . W21 O66 1.916(18) yes . . W21 O74 1.94(2) yes . . W21 O77 1.905(18) yes . . W21 O80 1.682(19) yes . . W22 O47 2.001(15) yes . . W22 O52 2.411(15) yes . . W22 O64 1.915(18) yes . . W22 O69 1.924(15) yes . . W22 O72 1.923(18) yes . . W22 O73 1.681(18) yes . . Zr1 Al2 3.272(7) yes . . Zr1 O14 2.275(14) yes . . Zr1 O23 2.263(14) yes . . Zr1 O24 2.220(14) yes . . Zr1 C1 2.48(3) yes . . Zr1 C2 2.53(3) yes . . Zr1 C3 2.48(3) yes . . Zr1 C4 2.59(3) yes . . Zr1 C5 2.55(3) yes . . Zr1 C6 2.61(3) yes . . Zr1 C7 2.53(3) yes . . Zr1 C8 2.56(3) yes . . Zr1 C9 2.51(3) yes . . Zr1 C10 2.59(3) yes . . Zr2 Al1 3.230(7) yes . . Zr2 O22 2.251(13) yes . . Zr2 O26 2.194(13) yes . . Zr2 O27 2.211(13) yes . . Zr2 C11 2.61(2) yes . . Zr2 C12 2.62(3) yes . . Zr2 C13 2.55(3) yes . . Zr2 C14 2.51(3) yes . . Zr2 C15 2.53(3) yes . . Zr2 C16 2.52(3) yes . . Zr2 C17 2.48(3) yes . . Zr2 C18 2.58(3) yes . . Zr2 C19 2.52(3) yes . . Zr2 C20 2.58(3) yes . . P1 O9 1.527(14) yes . . P1 O10 1.546(14) yes . . P1 O35 1.488(14) yes . . P1 O63 1.543(15) yes . . P2 O32 1.512(15) yes . . P2 O44 1.561(16) yes . . P2 O45 1.541(16) yes . . P2 O52 1.583(16) yes . . Al1 O25 1.911(15) yes . . Al1 O26 1.858(14) yes . . Al1 O27 1.923(16) yes . . Al1 O31 1.848(16) yes . . Al1 O32 2.117(14) yes . . Al1 O48 1.864(15) yes . . Al2 O9 2.119(14) yes . . Al2 O11 1.899(15) yes . . Al2 O13 1.889(14) yes . . Al2 O14 1.955(15) yes . . Al2 O23 1.848(14) yes . . Al2 O58 1.865(14) yes . . N1 C21 1.52(3) yes . . N1 C25 1.48(3) yes . . N1 C29 1.46(3) yes . . N1 C33 1.48(3) yes . . N2 C37 1.51(4) yes . . N2 C41 1.47(4) yes . . N2 C45 1.49(4) yes . . N2 C49 1.49(4) yes . . N3 C53 1.47(4) yes . . N3 C57 1.50(3) yes . . N3 C61 1.47(3) yes . . N3 C65 1.46(3) yes . . N3 C365 1.46(3) yes . . N4 C69 1.51(3) yes . . N4 C73 1.46(3) yes . . N4 C77 1.48(3) yes . . N4 C81 1.48(4) yes . . N5 C85 1.47(4) yes . . N5 C89 1.50(4) yes . . N5 C93 1.49(4) yes . . N5 C97 1.54(4) yes . . N6 C101 1.52(4) yes . . N6 C105 1.48(4) yes . . N6 C109 1.42(4) yes . . N6 C113 1.49(4) yes . . C1 C2 1.39(4) yes . . C1 C5 1.44(4) yes . . C2 C3 1.40(4) yes . . C3 C4 1.44(4) yes . . C4 C5 1.40(4) yes . . C6 C7 1.33(4) yes . . C6 C10 1.43(4) yes . . C7 C8 1.45(4) yes . . C8 C9 1.46(4) yes . . C9 C10 1.37(4) yes . . C11 C12 1.37(4) yes . . C11 C15 1.43(3) yes . . C12 C13 1.43(3) yes . . C13 C14 1.46(4) yes . . C14 C15 1.44(3) yes . . C16 C17 1.46(4) yes . . C16 C20 1.39(4) yes . . C17 C18 1.28(3) yes . . C18 C19 1.42(4) yes . . C19 C20 1.48(4) yes . . C21 C22 1.53(3) yes . . C22 C23 1.54(4) yes . . C23 C24 1.54(4) yes . . C25 C26 1.53(4) yes . . C26 C27 1.54(4) yes . . C27 C28 1.56(4) yes . . C29 C30 1.54(4) yes . . C30 C31 1.53(4) yes . . C31 C32 1.55(4) yes . . C33 C34 1.51(3) yes . . C34 C35 1.54(4) yes . . C35 C36 1.51(4) yes . . C37 C38 1.51(4) yes . . C38 C39 1.53(4) yes . . C39 C40 1.51(4) yes . . C41 C42 1.50(4) yes . . C42 C43 1.53(4) yes . . C43 C44 1.52(5) yes . . C45 C46 1.53(4) yes . . C46 C47 1.55(4) yes . . C47 C48 1.52(5) yes . . C49 C50 1.52(4) yes . . C50 C51 1.55(4) yes . . C51 C52 1.54(5) yes . . C53 C54 1.54(4) yes . . C54 C55 1.56(4) yes . . C55 C56 1.53(5) yes . . C57 C58 1.51(4) yes . . C58 C59 1.54(4) yes . . C59 C60 1.54(5) yes . . C61 C62 1.51(4) yes . . C62 C63 1.55(4) yes . . C63 C64 1.54(5) yes . . C65 C66 1.55(4) yes . . C66 C67 1.54(6) yes . . C67 C68 1.54(6) yes . . C69 C70 1.52(4) yes . . C70 C71 1.54(4) yes . . C71 C72 1.56(5) yes . . C73 C74 1.55(4) yes . . C74 C75 1.55(4) yes . . C75 C76 1.54(5) yes . . C77 C78 1.55(4) yes . . C78 C79 1.52(3) yes . . C79 C80 1.55(3) yes . . C81 C82 1.52(4) yes . . C82 C83 1.52(4) yes . . C83 C84 1.53(5) yes . . C85 C86 1.53(5) yes . . C86 C87 1.53(5) yes . . C87 C88 1.52(5) yes . . C89 C90 1.52(4) yes . . C90 C91 1.53(5) yes . . C91 C92 1.52(5) yes . . C93 C94 1.55(5) yes . . C94 C95 1.52(4) yes . . C95 C96 1.54(6) yes . . C97 C98 1.53(4) yes . . C98 C99 1.54(5) yes . . C99 C100 1.53(5) yes . . C101 C102 1.51(5) yes . . C102 C103 1.55(5) yes . . C103 C104 1.55(6) yes . . C105 C106 1.53(4) yes . . C106 C107 1.54(5) yes . . C107 C108 1.54(5) yes . . C109 C110 1.56(5) yes . . C110 C111 1.53(4) yes . . C111 C112 1.53(6) yes . . C113 C114 1.50(4) yes . . C114 C115 1.54(6) yes . . C115 C116 1.55(5) yes . . C365 C366 1.55(4) yes . . C366 C367 1.54(6) yes . . C367 C368 1.54(6) yes . . C1 H1 0.950 no . . C2 H2 0.950 no . . C3 H3 0.950 no . . C4 H4 0.950 no . . C5 H5 0.950 no . . C6 H6 0.950 no . . C7 H7 0.950 no . . C8 H8 0.950 no . . C9 H9 0.950 no . . C10 H10 0.950 no . . C11 H11 0.950 no . . C12 H12 0.950 no . . C13 H13 0.950 no . . C14 H14 0.950 no . . C15 H15 0.950 no . . C16 H16 0.950 no . . C17 H17 0.950 no . . C18 H18 0.950 no . . C19 H19 0.950 no . . C20 H20 0.950 no . . C21 H21A 0.990 no . . C21 H21B 0.990 no . . C22 H22A 0.990 no . . C22 H22B 0.990 no . . C23 H23A 0.990 no . . C23 H23B 0.990 no . . C24 H24A 0.980 no . . C24 H24B 0.980 no . . C24 H24C 0.980 no . . C25 H25A 0.990 no . . C25 H25B 0.990 no . . C26 H26A 0.990 no . . C26 H26B 0.990 no . . C27 H27A 0.990 no . . C27 H27B 0.990 no . . C28 H28A 0.980 no . . C28 H28B 0.980 no . . C28 H28C 0.980 no . . C29 H29A 0.990 no . . C29 H29B 0.990 no . . C30 H30A 0.990 no . . C30 H30B 0.990 no . . C31 H31A 0.990 no . . C31 H31B 0.990 no . . C32 H32A 0.980 no . . C32 H32B 0.980 no . . C32 H32C 0.980 no . . C33 H33A 0.990 no . . C33 H33B 0.990 no . . C34 H34A 0.990 no . . C34 H34B 0.990 no . . C35 H35A 0.990 no . . C35 H35B 0.990 no . . C36 H36A 0.980 no . . C36 H36B 0.980 no . . C36 H36C 0.980 no . . C37 H37A 0.990 no . . C37 H37B 0.990 no . . C38 H38A 0.990 no . . C38 H38B 0.990 no . . C39 H39A 0.990 no . . C39 H39B 0.990 no . . C40 H40A 0.980 no . . C40 H40B 0.980 no . . C40 H40C 0.980 no . . C41 H41A 0.990 no . . C41 H41B 0.990 no . . C42 H42A 0.990 no . . C42 H42B 0.990 no . . C43 H43A 0.990 no . . C43 H43B 0.990 no . . C44 H44A 0.980 no . . C44 H44B 0.980 no . . C44 H44C 0.980 no . . C45 H45A 0.990 no . . C45 H45B 0.990 no . . C46 H46A 0.990 no . . C46 H46B 0.990 no . . C47 H47A 0.990 no . . C47 H47B 0.990 no . . C48 H48A 0.980 no . . C48 H48B 0.980 no . . C48 H48C 0.980 no . . C49 H49A 0.990 no . . C49 H49B 0.990 no . . C50 H50A 0.990 no . . C50 H50B 0.990 no . . C51 H51A 0.990 no . . C51 H51B 0.990 no . . C52 H52A 0.980 no . . C52 H52B 0.980 no . . C52 H52C 0.980 no . . C53 H53A 0.990 no . . C53 H53B 0.990 no . . C54 H54A 0.990 no . . C54 H54B 0.990 no . . C55 H55A 0.990 no . . C55 H55B 0.990 no . . C56 H56A 0.980 no . . C56 H56B 0.980 no . . C56 H56C 0.980 no . . C57 H57A 0.990 no . . C57 H57B 0.990 no . . C58 H58A 0.990 no . . C58 H58B 0.990 no . . C59 H59A 0.990 no . . C59 H59B 0.990 no . . C60 H60A 0.980 no . . C60 H60B 0.980 no . . C60 H60C 0.980 no . . C61 H61A 0.990 no . . C61 H61B 0.990 no . . C62 H62A 0.990 no . . C62 H62B 0.990 no . . C63 H63A 0.990 no . . C63 H63B 0.990 no . . C64 H64A 0.980 no . . C64 H64B 0.980 no . . C64 H64C 0.980 no . . C65 H65A 0.990 no . . C65 H65B 0.990 no . . C66 H66A 0.990 no . . C66 H66B 0.990 no . . C67 H67A 0.990 no . . C67 H67B 0.990 no . . C68 H68A 0.980 no . . C68 H68B 0.980 no . . C68 H68C 0.980 no . . C69 H69A 0.990 no . . C69 H69B 0.990 no . . C70 H70A 0.990 no . . C70 H70B 0.990 no . . C71 H71A 0.990 no . . C71 H71B 0.990 no . . C72 H72A 0.980 no . . C72 H72B 0.980 no . . C72 H72C 0.980 no . . C73 H73A 0.990 no . . C73 H73B 0.990 no . . C74 H74A 0.990 no . . C74 H74B 0.990 no . . C75 H75A 0.990 no . . C75 H75B 0.990 no . . C76 H76A 0.980 no . . C76 H76B 0.980 no . . C76 H76C 0.980 no . . C77 H77A 0.990 no . . C77 H77B 0.990 no . . C78 H78A 0.990 no . . C78 H78B 0.990 no . . C79 H79A 0.990 no . . C79 H79B 0.990 no . . C80 H80A 0.980 no . . C80 H80B 0.980 no . . C80 H80C 0.980 no . . C81 H81A 0.990 no . . C81 H81B 0.990 no . . C82 H82A 0.990 no . . C82 H82B 0.990 no . . C83 H83A 0.990 no . . C83 H83B 0.990 no . . C84 H84A 0.980 no . . C84 H84B 0.980 no . . C84 H84C 0.980 no . . C85 H85A 0.990 no . . C85 H85B 0.990 no . . C86 H86A 0.990 no . . C86 H86B 0.990 no . . C87 H87A 0.990 no . . C87 H87B 0.990 no . . C88 H88A 0.980 no . . C88 H88B 0.980 no . . C88 H88C 0.980 no . . C89 H89A 0.990 no . . C89 H89B 0.990 no . . C90 H90A 0.990 no . . C90 H90B 0.990 no . . C91 H91A 0.990 no . . C91 H91B 0.990 no . . C92 H92A 0.980 no . . C92 H92B 0.980 no . . C92 H92C 0.980 no . . C93 H93A 0.990 no . . C93 H93B 0.990 no . . C94 H94A 0.990 no . . C94 H94B 0.990 no . . C95 H95A 0.990 no . . C95 H95B 0.990 no . . C96 H96A 0.980 no . . C96 H96B 0.980 no . . C96 H96C 0.980 no . . C97 H97A 0.990 no . . C97 H97B 0.990 no . . C98 H98A 0.990 no . . C98 H98B 0.990 no . . C99 H99A 0.990 no . . C99 H99B 0.990 no . . C100 H10A 0.980 no . . C100 H10B 0.980 no . . C100 H10C 0.980 no . . C101 H10D 0.990 no . . C101 H10E 0.990 no . . C102 H10F 0.990 no . . C102 H10G 0.990 no . . C103 H10H 0.990 no . . C103 H10I 0.990 no . . C104 H10J 0.980 no . . C104 H10K 0.980 no . . C104 H10L 0.980 no . . C105 H10M 0.990 no . . C105 H10N 0.990 no . . C106 H10O 0.990 no . . C106 H10P 0.990 no . . C107 H10Q 0.990 no . . C107 H10R 0.990 no . . C108 H10S 0.980 no . . C108 H10T 0.980 no . . C108 H10U 0.980 no . . C109 H10V 0.990 no . . C109 H10W 0.990 no . . C110 H11A 0.990 no . . C110 H11B 0.990 no . . C111 H11C 0.990 no . . C111 H11D 0.990 no . . C112 H11E 0.980 no . . C112 H11F 0.980 no . . C112 H11G 0.980 no . . C113 H11H 0.990 no . . C113 H11I 0.990 no . . C114 H11J 0.990 no . . C114 H11K 0.990 no . . C115 H11L 0.990 no . . C115 H11M 0.990 no . . C116 H11N 0.980 no . . C116 H11O 0.980 no . . C116 H11P 0.980 no . . C365 H36D 0.990 no . . C365 H36E 0.990 no . . C366 H36F 0.990 no . . C366 H36G 0.990 no . . C367 H36H 0.990 no . . C367 H36I 0.990 no . . C368 H36J 0.980 no . . C368 H36K 0.980 no . . C368 H36L 0.980 no . . loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 O24 W1 O25 101.4(6) yes . . . O24 W1 O33 98.8(6) yes . . . O24 W1 O42 101.0(7) yes . . . O24 W1 O43 100.8(7) yes . . . O24 W1 O44 169.9(6) yes . . . O25 W1 O33 159.8(6) yes . . . O25 W1 O42 91.6(6) yes . . . O25 W1 O43 91.4(6) yes . . . O25 W1 O44 87.4(6) yes . . . O33 W1 O42 84.4(6) yes . . . O33 W1 O43 84.9(6) yes . . . O33 W1 O44 72.5(5) yes . . . O42 W1 O43 156.9(6) yes . . . O42 W1 O44 73.5(6) yes . . . O43 W1 O44 83.8(6) yes . . . O1 W2 O4 155.0(6) yes . . . O1 W2 O53 87.6(6) yes . . . O1 W2 O54 102.1(7) yes . . . O1 W2 O57 88.5(6) yes . . . O1 W2 O63 71.0(5) yes . . . O4 W2 O53 85.3(6) yes . . . O4 W2 O54 102.8(7) yes . . . O4 W2 O57 88.0(6) yes . . . O4 W2 O63 83.9(5) yes . . . O53 W2 O54 102.0(7) yes . . . O53 W2 O57 155.5(7) yes . . . O53 W2 O63 73.0(6) yes . . . O54 W2 O57 102.5(7) yes . . . O54 W2 O63 171.4(6) yes . . . O57 W2 O63 82.9(6) yes . . . O1 W3 O2 83.5(6) yes . . . O1 W3 O11 92.0(6) yes . . . O1 W3 O22 98.4(7) yes . . . O1 W3 O60 159.2(6) yes . . . O1 W3 O63 74.3(6) yes . . . O2 W3 O11 158.3(6) yes . . . O2 W3 O22 100.9(6) yes . . . O2 W3 O60 87.4(6) yes . . . O2 W3 O63 73.2(5) yes . . . O11 W3 O22 100.8(6) yes . . . O11 W3 O60 89.7(6) yes . . . O11 W3 O63 85.1(5) yes . . . O22 W3 O60 101.7(6) yes . . . O22 W3 O63 170.8(6) yes . . . O60 W3 O63 85.3(5) yes . . . O10 W4 O12 168.2(6) yes . . . O10 W4 O20 71.6(5) yes . . . O10 W4 O58 83.6(5) yes . . . O10 W4 O60 83.8(5) yes . . . O10 W4 O62 69.2(5) yes . . . O12 W4 O20 101.0(7) yes . . . O12 W4 O58 106.2(7) yes . . . O12 W4 O60 102.8(6) yes . . . O12 W4 O62 101.4(6) yes . . . O20 W4 O58 92.5(6) yes . . . O20 W4 O60 155.1(6) yes . . . O20 W4 O62 84.5(6) yes . . . O58 W4 O60 87.7(6) yes . . . O58 W4 O62 152.3(6) yes . . . O60 W4 O62 83.8(6) yes . . . O33 W5 O34 102.0(7) yes . . . O33 W5 O44 71.5(6) yes . . . O33 W5 O66 154.3(7) yes . . . O33 W5 O67 87.9(6) yes . . . O33 W5 O70 90.0(6) yes . . . O34 W5 O44 172.5(7) yes . . . O34 W5 O66 103.7(7) yes . . . O34 W5 O67 103.5(8) yes . . . O34 W5 O70 99.8(8) yes . . . O44 W5 O66 82.9(6) yes . . . O44 W5 O67 72.9(6) yes . . . O44 W5 O70 84.3(6) yes . . . O66 W5 O67 87.5(7) yes . . . O66 W5 O70 84.2(7) yes . . . O67 W5 O70 156.5(7) yes . . . O3 W6 O7 86.0(6) yes . . . O3 W6 O38 155.7(6) yes . . . O3 W6 O39 89.8(6) yes . . . O3 W6 O61 104.2(7) yes . . . O7 W6 O38 89.0(7) yes . . . O7 W6 O39 155.2(6) yes . . . O7 W6 O61 102.9(8) yes . . . O38 W6 O39 84.9(6) yes . . . O38 W6 O61 100.1(7) yes . . . O39 W6 O61 101.8(8) yes . . . O2 W7 O3 155.2(6) yes . . . O2 W7 O5 101.4(7) yes . . . O2 W7 O36 90.8(6) yes . . . O2 W7 O53 87.4(6) yes . . . O3 W7 O5 103.5(6) yes . . . O3 W7 O36 84.4(6) yes . . . O3 W7 O53 87.2(6) yes . . . O5 W7 O36 101.7(7) yes . . . O5 W7 O53 102.3(7) yes . . . O36 W7 O53 155.9(6) yes . . . O9 W8 O14 72.6(5) yes . . . O9 W8 O15 72.8(5) yes . . . O9 W8 O16 84.0(5) yes . . . O9 W8 O17 82.7(5) yes . . . O9 W8 O55 173.5(6) yes . . . O14 W8 O15 87.8(6) yes . . . O14 W8 O16 156.4(6) yes . . . O14 W8 O17 90.1(6) yes . . . O14 W8 O55 102.6(6) yes . . . O15 W8 O16 87.8(6) yes . . . O15 W8 O17 154.9(6) yes . . . O15 W8 O55 102.9(7) yes . . . O16 W8 O17 84.2(6) yes . . . O16 W8 O55 101.0(6) yes . . . O17 W8 O55 101.9(7) yes . . . O7 W9 O10 82.0(5) yes . . . O7 W9 O21 101.7(7) yes . . . O7 W9 O36 84.4(6) yes . . . O7 W9 O37 86.5(6) yes . . . O7 W9 O62 155.3(6) yes . . . O10 W9 O21 171.1(7) yes . . . O10 W9 O36 85.7(5) yes . . . O10 W9 O37 72.3(6) yes . . . O10 W9 O62 73.7(5) yes . . . O21 W9 O36 102.6(7) yes . . . O21 W9 O37 99.7(7) yes . . . O21 W9 O62 103.0(7) yes . . . O36 W9 O37 157.1(6) yes . . . O36 W9 O62 89.6(6) yes . . . O37 W9 O62 90.0(7) yes . . . O16 W10 O18 85.2(6) yes . . . O16 W10 O19 104.7(7) yes . . . O16 W10 O38 153.9(6) yes . . . O16 W10 O40 88.9(6) yes . . . O18 W10 O19 101.6(7) yes . . . O18 W10 O38 87.8(6) yes . . . O18 W10 O40 155.8(6) yes . . . O19 W10 O38 101.4(7) yes . . . O19 W10 O40 102.6(7) yes . . . O38 W10 O40 87.3(7) yes . . . O8 W11 O9 81.7(5) yes . . . O8 W11 O13 152.6(6) yes . . . O8 W11 O15 86.0(6) yes . . . O8 W11 O56 104.0(7) yes . . . O8 W11 O57 82.9(6) yes . . . O9 W11 O13 71.4(5) yes . . . O9 W11 O15 71.9(5) yes . . . O9 W11 O56 172.5(6) yes . . . O9 W11 O57 84.6(6) yes . . . O13 W11 O15 90.6(6) yes . . . O13 W11 O56 103.2(7) yes . . . O13 W11 O57 89.2(6) yes . . . O15 W11 O56 103.4(7) yes . . . O15 W11 O57 155.1(6) yes . . . O56 W11 O57 100.9(7) yes . . . O30 W12 O31 106.3(8) yes . . . O30 W12 O46 102.7(8) yes . . . O30 W12 O71 101.1(8) yes . . . O30 W12 O78 101.6(8) yes . . . O31 W12 O46 92.3(6) yes . . . O31 W12 O71 88.4(7) yes . . . O31 W12 O78 151.8(7) yes . . . O46 W12 O71 155.0(7) yes . . . O46 W12 O78 85.7(7) yes . . . O71 W12 O78 82.1(7) yes . . . O27 W13 O28 98.4(7) yes . . . O27 W13 O29 157.1(7) yes . . . O27 W13 O32 73.1(5) yes . . . O27 W13 O46 87.8(6) yes . . . O27 W13 O47 90.2(6) yes . . . O28 W13 O29 104.5(8) yes . . . O28 W13 O32 170.3(7) yes . . . O28 W13 O46 101.3(7) yes . . . O28 W13 O47 102.1(7) yes . . . O29 W13 O32 84.1(6) yes . . . O29 W13 O46 87.1(7) yes . . . O29 W13 O47 85.7(7) yes . . . O32 W13 O46 74.2(6) yes . . . O32 W13 O47 82.9(6) yes . . . O46 W13 O47 156.5(6) yes . . . O4 W14 O6 102.0(7) yes . . . O4 W14 O8 87.7(6) yes . . . O4 W14 O35 83.9(6) yes . . . O4 W14 O39 88.9(6) yes . . . O4 W14 O40 156.8(6) yes . . . O6 W14 O8 103.4(7) yes . . . O6 W14 O35 172.0(7) yes . . . O6 W14 O39 100.6(7) yes . . . O6 W14 O40 101.1(7) yes . . . O8 W14 O35 82.0(5) yes . . . O8 W14 O39 155.9(6) yes . . . O8 W14 O40 88.9(7) yes . . . O35 W14 O39 73.9(6) yes . . . O35 W14 O40 72.9(6) yes . . . O39 W14 O40 85.0(6) yes . . . O10 W15 O17 84.3(5) yes . . . O10 W15 O18 84.0(5) yes . . . O10 W15 O20 72.9(5) yes . . . O10 W15 O37 72.1(5) yes . . . O10 W15 O41 171.1(6) yes . . . O17 W15 O18 85.7(6) yes . . . O17 W15 O20 88.7(6) yes . . . O17 W15 O37 156.1(6) yes . . . O17 W15 O41 102.4(7) yes . . . O18 W15 O20 156.7(6) yes . . . O18 W15 O37 88.4(6) yes . . . O18 W15 O41 102.2(6) yes . . . O20 W15 O37 87.6(6) yes . . . O20 W15 O41 101.1(7) yes . . . O37 W15 O41 101.5(7) yes . . . O43 W16 O48 88.8(6) yes . . . O43 W16 O52 83.1(6) yes . . . O43 W16 O59 101.4(7) yes . . . O43 W16 O68 84.0(6) yes . . . O43 W16 O69 155.0(6) yes . . . O48 W16 O52 83.5(6) yes . . . O48 W16 O59 107.1(7) yes . . . O48 W16 O68 152.8(6) yes . . . O48 W16 O69 91.7(6) yes . . . O52 W16 O59 168.4(7) yes . . . O52 W16 O68 69.7(6) yes . . . O52 W16 O69 72.1(6) yes . . . O59 W16 O68 100.0(7) yes . . . O59 W16 O69 102.3(7) yes . . . O68 W16 O69 84.2(6) yes . . . O42 W17 O44 71.3(6) yes . . . O42 W17 O49 156.6(7) yes . . . O42 W17 O51 100.5(8) yes . . . O42 W17 O67 86.0(6) yes . . . O42 W17 O71 89.4(7) yes . . . O44 W17 O49 85.3(7) yes . . . O44 W17 O51 169.5(7) yes . . . O44 W17 O67 72.9(6) yes . . . O44 W17 O71 85.0(6) yes . . . O49 W17 O51 102.9(9) yes . . . O49 W17 O67 88.8(7) yes . . . O49 W17 O71 86.8(7) yes . . . O51 W17 O67 100.4(8) yes . . . O51 W17 O71 101.8(8) yes . . . O67 W17 O71 157.8(7) yes . . . O52 W18 O68 73.3(6) yes . . . O52 W18 O70 86.1(6) yes . . . O52 W18 O72 71.5(6) yes . . . O52 W18 O75 170.2(8) yes . . . O52 W18 O77 84.2(6) yes . . . O68 W18 O70 91.4(7) yes . . . O68 W18 O72 88.2(8) yes . . . O68 W18 O75 101.7(9) yes . . . O68 W18 O77 157.3(7) yes . . . O70 W18 O72 156.7(7) yes . . . O70 W18 O75 102.6(8) yes . . . O70 W18 O77 84.5(7) yes . . . O72 W18 O75 100.3(8) yes . . . O72 W18 O77 86.9(8) yes . . . O75 W18 O77 101.0(9) yes . . . O29 W19 O45 80.9(7) yes . . . O29 W19 O50 90.4(8) yes . . . O29 W19 O64 83.8(8) yes . . . O29 W19 O74 154.3(8) yes . . . O29 W19 O76 103.5(8) yes . . . O45 W19 O50 72.1(7) yes . . . O45 W19 O64 82.5(7) yes . . . O45 W19 O74 73.7(7) yes . . . O45 W19 O76 172.1(7) yes . . . O50 W19 O64 154.6(9) yes . . . O50 W19 O74 85.4(8) yes . . . O50 W19 O76 101.1(9) yes . . . O64 W19 O74 89.3(8) yes . . . O64 W19 O76 104.3(9) yes . . . O74 W19 O76 102.1(9) yes . . . O45 W20 O49 85.1(7) yes . . . O45 W20 O50 71.5(7) yes . . . O45 W20 O65 72.4(7) yes . . . O45 W20 O78 82.3(7) yes . . . O45 W20 O79 171.6(9) yes . . . O49 W20 O50 156.5(8) yes . . . O49 W20 O65 87.5(9) yes . . . O49 W20 O78 87.1(7) yes . . . O49 W20 O79 100.4(10) yes . . . O50 W20 O65 83.8(9) yes . . . O50 W20 O78 91.4(8) yes . . . O50 W20 O79 102.6(10) yes . . . O65 W20 O78 154.5(8) yes . . . O65 W20 O79 101.3(9) yes . . . O78 W20 O79 104.2(9) yes . . . O45 W21 O65 71.0(7) yes . . . O45 W21 O66 83.6(6) yes . . . O45 W21 O74 72.3(7) yes . . . O45 W21 O77 86.1(7) yes . . . O45 W21 O80 171.0(7) yes . . . O65 W21 O66 88.8(9) yes . . . O65 W21 O74 85.2(9) yes . . . O65 W21 O77 157.0(8) yes . . . O65 W21 O80 101.4(9) yes . . . O66 W21 O74 155.9(8) yes . . . O66 W21 O77 87.1(8) yes . . . O66 W21 O80 101.2(9) yes . . . O74 W21 O77 89.3(8) yes . . . O74 W21 O80 102.9(9) yes . . . O77 W21 O80 101.7(9) yes . . . O47 W22 O52 83.5(6) yes . . . O47 W22 O64 83.9(7) yes . . . O47 W22 O69 87.9(6) yes . . . O47 W22 O72 155.1(7) yes . . . O47 W22 O73 102.4(8) yes . . . O52 W22 O64 81.9(7) yes . . . O52 W22 O69 73.3(6) yes . . . O52 W22 O72 71.8(6) yes . . . O52 W22 O73 172.1(7) yes . . . O64 W22 O69 154.7(7) yes . . . O64 W22 O72 89.0(8) yes . . . O64 W22 O73 103.7(9) yes . . . O69 W22 O72 88.4(7) yes . . . O69 W22 O73 101.5(8) yes . . . O72 W22 O73 102.5(8) yes . . . Al2 Zr1 O14 35.9(4) yes . . . Al2 Zr1 O23 33.1(4) yes . . . Al2 Zr1 O24 106.1(4) yes . . . Al2 Zr1 C1 90.6(6) yes . . . Al2 Zr1 C2 83.9(6) yes . . . Al2 Zr1 C3 110.1(6) yes . . . Al2 Zr1 C4 137.5(6) yes . . . Al2 Zr1 C5 122.8(6) yes . . . Al2 Zr1 C6 136.9(6) yes . . . Al2 Zr1 C7 107.5(7) yes . . . Al2 Zr1 C8 87.1(6) yes . . . Al2 Zr1 C9 104.4(7) yes . . . Al2 Zr1 C10 135.4(6) yes . . . O14 Zr1 O23 68.9(5) yes . . . O14 Zr1 O24 141.9(5) yes . . . O14 Zr1 C1 94.7(7) yes . . . O14 Zr1 C2 71.1(7) yes . . . O14 Zr1 C3 84.3(7) yes . . . O14 Zr1 C4 117.1(7) yes . . . O14 Zr1 C5 125.3(7) yes . . . O14 Zr1 C6 110.4(7) yes . . . O14 Zr1 C7 81.9(7) yes . . . O14 Zr1 C8 77.8(7) yes . . . O14 Zr1 C9 108.7(7) yes . . . O14 Zr1 C10 129.9(7) yes . . . O23 Zr1 O24 73.0(5) yes . . . O23 Zr1 C1 88.1(7) yes . . . O23 Zr1 C2 99.1(7) yes . . . O23 Zr1 C3 131.2(7) yes . . . O23 Zr1 C4 140.2(7) yes . . . O23 Zr1 C5 110.4(7) yes . . . O23 Zr1 C6 145.4(7) yes . . . O23 Zr1 C7 126.0(7) yes . . . O23 Zr1 C8 95.1(7) yes . . . O23 Zr1 C9 94.1(7) yes . . . O23 Zr1 C10 121.1(7) yes . . . O24 Zr1 C1 84.1(7) yes . . . O24 Zr1 C2 116.1(7) yes . . . O24 Zr1 C3 122.6(7) yes . . . O24 Zr1 C4 92.4(7) yes . . . O24 Zr1 C5 69.0(7) yes . . . O24 Zr1 C6 100.7(7) yes . . . O24 Zr1 C7 122.0(8) yes . . . O24 Zr1 C8 105.7(7) yes . . . O24 Zr1 C9 73.4(7) yes . . . O24 Zr1 C10 71.4(7) yes . . . C1 Zr1 C2 32.1(8) yes . . . C1 Zr1 C3 53.2(8) yes . . . C1 Zr1 C4 53.0(8) yes . . . C1 Zr1 C5 33.3(8) yes . . . C1 Zr1 C6 125.6(9) yes . . . C1 Zr1 C7 140.3(9) yes . . . C1 Zr1 C8 170.2(8) yes . . . C1 Zr1 C9 155.7(8) yes . . . C1 Zr1 C10 131.8(8) yes . . . C2 Zr1 C3 32.3(8) yes . . . C2 Zr1 C4 53.7(8) yes . . . C2 Zr1 C5 54.7(8) yes . . . C2 Zr1 C6 113.6(8) yes . . . C2 Zr1 C7 113.3(8) yes . . . C2 Zr1 C8 138.1(8) yes . . . C2 Zr1 C9 165.5(8) yes . . . C2 Zr1 C10 138.6(8) yes . . . C3 Zr1 C4 32.8(8) yes . . . C3 Zr1 C5 54.2(8) yes . . . C3 Zr1 C6 81.4(9) yes . . . C3 Zr1 C7 87.1(9) yes . . . C3 Zr1 C8 118.9(9) yes . . . C3 Zr1 C9 133.7(9) yes . . . C3 Zr1 C10 107.5(8) yes . . . C4 Zr1 C5 31.7(8) yes . . . C4 Zr1 C6 72.7(9) yes . . . C4 Zr1 C7 93.4(9) yes . . . C4 Zr1 C8 124.8(9) yes . . . C4 Zr1 C9 117.6(9) yes . . . C4 Zr1 C10 86.5(8) yes . . . C5 Zr1 C6 98.0(9) yes . . . C5 Zr1 C7 123.5(9) yes . . . C5 Zr1 C8 150.1(9) yes . . . C5 Zr1 C9 125.5(9) yes . . . C5 Zr1 C10 98.5(8) yes . . . C6 Zr1 C7 29.9(9) yes . . . C6 Zr1 C8 53.1(9) yes . . . C6 Zr1 C9 52.4(9) yes . . . C6 Zr1 C10 31.8(9) yes . . . C7 Zr1 C8 33.1(9) yes . . . C7 Zr1 C9 53.1(9) yes . . . C7 Zr1 C10 51.5(9) yes . . . C8 Zr1 C9 33.5(8) yes . . . C8 Zr1 C10 53.5(8) yes . . . C9 Zr1 C10 31.1(9) yes . . . Al1 Zr2 O22 105.8(4) yes . . . Al1 Zr2 O26 33.7(4) yes . . . Al1 Zr2 O27 35.5(4) yes . . . Al1 Zr2 C11 90.8(5) yes . . . Al1 Zr2 C12 86.9(5) yes . . . Al1 Zr2 C13 112.2(5) yes . . . Al1 Zr2 C14 140.0(6) yes . . . Al1 Zr2 C15 121.4(5) yes . . . Al1 Zr2 C16 128.9(6) yes . . . Al1 Zr2 C17 95.3(6) yes . . . Al1 Zr2 C18 83.2(6) yes . . . Al1 Zr2 C19 104.4(6) yes . . . Al1 Zr2 C20 136.1(6) yes . . . O22 Zr2 O26 72.1(5) yes . . . O22 Zr2 O27 141.3(5) yes . . . O22 Zr2 C11 121.1(6) yes . . . O22 Zr2 C12 93.5(6) yes . . . O22 Zr2 C13 68.2(6) yes . . . O22 Zr2 C14 82.0(7) yes . . . O22 Zr2 C15 115.2(7) yes . . . O22 Zr2 C16 70.4(6) yes . . . O22 Zr2 C17 80.7(6) yes . . . O22 Zr2 C18 109.5(6) yes . . . O22 Zr2 C19 124.8(6) yes . . . O22 Zr2 C20 97.7(6) yes . . . O26 Zr2 O27 69.2(5) yes . . . O26 Zr2 C11 107.2(6) yes . . . O26 Zr2 C12 87.8(6) yes . . . O26 Zr2 C13 98.1(6) yes . . . O26 Zr2 C14 131.6(7) yes . . . O26 Zr2 C15 138.4(7) yes . . . O26 Zr2 C16 116.4(7) yes . . . O26 Zr2 C17 91.1(7) yes . . . O26 Zr2 C18 95.5(7) yes . . . O26 Zr2 C19 126.1(7) yes . . . O26 Zr2 C20 143.3(7) yes . . . O27 Zr2 C11 73.3(6) yes . . . O27 Zr2 C12 86.9(6) yes . . . O27 Zr2 C13 119.0(6) yes . . . O27 Zr2 C14 126.3(7) yes . . . O27 Zr2 C15 95.3(6) yes . . . O27 Zr2 C16 126.7(7) yes . . . O27 Zr2 C17 98.1(7) yes . . . O27 Zr2 C18 72.9(6) yes . . . O27 Zr2 C19 78.8(6) yes . . . O27 Zr2 C20 112.2(6) yes . . . C11 Zr2 C12 30.3(7) yes . . . C11 Zr2 C13 53.4(7) yes . . . C11 Zr2 C14 54.0(7) yes . . . C11 Zr2 C15 32.2(7) yes . . . C11 Zr2 C16 136.2(8) yes . . . C11 Zr2 C17 154.7(7) yes . . . C11 Zr2 C18 128.6(7) yes . . . C11 Zr2 C19 103.4(8) yes . . . C11 Zr2 C20 108.1(8) yes . . . C12 Zr2 C13 32.1(7) yes . . . C12 Zr2 C14 53.2(7) yes . . . C12 Zr2 C15 52.0(8) yes . . . C12 Zr2 C16 143.1(8) yes . . . C12 Zr2 C17 174.2(7) yes . . . C12 Zr2 C18 156.6(7) yes . . . C12 Zr2 C19 133.3(8) yes . . . C12 Zr2 C20 128.6(8) yes . . . C13 Zr2 C14 33.6(7) yes . . . C13 Zr2 C15 54.8(8) yes . . . C13 Zr2 C16 112.7(7) yes . . . C13 Zr2 C17 142.7(7) yes . . . C13 Zr2 C18 164.6(7) yes . . . C13 Zr2 C19 135.6(8) yes . . . C13 Zr2 C20 110.8(8) yes . . . C14 Zr2 C15 33.3(7) yes . . . C14 Zr2 C16 90.9(8) yes . . . C14 Zr2 C17 124.7(8) yes . . . C14 Zr2 C18 132.0(8) yes . . . C14 Zr2 C19 102.3(8) yes . . . C14 Zr2 C20 78.9(8) yes . . . C15 Zr2 C16 104.0(8) yes . . . C15 Zr2 C17 130.1(8) yes . . . C15 Zr2 C18 117.2(8) yes . . . C15 Zr2 C19 85.2(8) yes . . . C15 Zr2 C20 78.1(8) yes . . . C16 Zr2 C17 33.8(8) yes . . . C16 Zr2 C18 54.0(7) yes . . . C16 Zr2 C19 54.6(7) yes . . . C16 Zr2 C20 31.6(8) yes . . . C17 Zr2 C18 29.2(7) yes . . . C17 Zr2 C19 51.3(8) yes . . . C17 Zr2 C20 52.3(8) yes . . . C18 Zr2 C19 32.4(8) yes . . . C18 Zr2 C20 53.8(8) yes . . . C19 Zr2 C20 33.7(7) yes . . . O9 P1 O10 112.0(8) yes . . . O9 P1 O35 110.2(8) yes . . . O9 P1 O63 107.1(8) yes . . . O10 P1 O35 108.5(8) yes . . . O10 P1 O63 110.0(8) yes . . . O35 P1 O63 109.0(8) yes . . . O32 P2 O44 109.2(9) yes . . . O32 P2 O45 108.8(9) yes . . . O32 P2 O52 109.1(8) yes . . . O44 P2 O45 110.1(9) yes . . . O44 P2 O52 111.3(9) yes . . . O45 P2 O52 108.3(9) yes . . . Zr2 Al1 O25 143.3(5) yes . . . Zr2 Al1 O26 40.9(5) yes . . . Zr2 Al1 O27 41.9(4) yes . . . Zr2 Al1 O31 94.0(6) yes . . . Zr2 Al1 O32 123.4(5) yes . . . Zr2 Al1 O48 95.8(5) yes . . . O25 Al1 O26 102.4(7) yes . . . O25 Al1 O27 174.7(7) yes . . . O25 Al1 O31 89.6(7) yes . . . O25 Al1 O32 93.2(6) yes . . . O25 Al1 O48 86.2(7) yes . . . O26 Al1 O27 82.9(6) yes . . . O26 Al1 O31 95.4(7) yes . . . O26 Al1 O32 164.1(7) yes . . . O26 Al1 O48 96.0(7) yes . . . O27 Al1 O31 90.3(7) yes . . . O27 Al1 O32 81.5(6) yes . . . O27 Al1 O48 92.9(7) yes . . . O31 Al1 O32 81.9(7) yes . . . O31 Al1 O48 168.5(7) yes . . . O32 Al1 O48 87.7(6) yes . . . Zr1 Al2 O9 122.9(5) yes . . . Zr1 Al2 O11 143.9(5) yes . . . Zr1 Al2 O13 93.5(5) yes . . . Zr1 Al2 O14 43.0(4) yes . . . Zr1 Al2 O23 41.9(5) yes . . . Zr1 Al2 O58 95.4(5) yes . . . O9 Al2 O11 93.2(6) yes . . . O9 Al2 O13 79.2(6) yes . . . O9 Al2 O14 80.0(6) yes . . . O9 Al2 O23 163.6(7) yes . . . O9 Al2 O58 89.3(6) yes . . . O11 Al2 O13 91.7(7) yes . . . O11 Al2 O14 173.0(7) yes . . . O11 Al2 O23 102.1(7) yes . . . O11 Al2 O58 85.7(7) yes . . . O13 Al2 O14 88.8(6) yes . . . O13 Al2 O23 94.3(7) yes . . . O13 Al2 O58 168.1(7) yes . . . O14 Al2 O23 84.9(7) yes . . . O14 Al2 O58 92.4(7) yes . . . O23 Al2 O58 97.6(7) yes . . . W2 O1 W3 124.4(8) yes . . . W3 O2 W7 125.5(8) yes . . . W6 O3 W7 152.2(8) yes . . . W2 O4 W14 148.4(8) yes . . . W6 O7 W9 151.1(8) yes . . . W11 O8 W14 153.3(8) yes . . . W8 O9 W11 88.3(5) yes . . . W8 O9 P1 125.1(8) yes . . . W8 O9 Al2 90.9(5) yes . . . W11 O9 P1 126.1(8) yes . . . W11 O9 Al2 88.3(5) yes . . . P1 O9 Al2 126.3(8) yes . . . W4 O10 W9 90.4(4) yes . . . W4 O10 W15 88.7(4) yes . . . W4 O10 P1 120.4(7) yes . . . W9 O10 W15 90.3(5) yes . . . W9 O10 P1 129.7(8) yes . . . W15 O10 P1 125.7(7) yes . . . W3 O11 Al2 145.5(8) yes . . . W11 O13 Al2 121.0(8) yes . . . W8 O14 Zr1 142.1(7) yes . . . W8 O14 Al2 116.5(7) yes . . . Zr1 O14 Al2 101.1(6) yes . . . W8 O15 W11 126.5(7) yes . . . W8 O16 W10 153.1(8) yes . . . W8 O17 W15 152.1(8) yes . . . W10 O18 W15 150.5(8) yes . . . W4 O20 W15 126.8(7) yes . . . W3 O22 Zr2 160.4(8) yes . . . Zr1 O23 Al2 105.0(7) yes . . . W1 O24 Zr1 158.9(8) yes . . . W1 O25 Al1 143.3(8) yes . . . Zr2 O26 Al1 105.4(6) yes . . . W13 O27 Zr2 142.3(8) yes . . . W13 O27 Al1 115.1(7) yes . . . Zr2 O27 Al1 102.5(6) yes . . . W13 O29 W19 153.3(10) yes . . . W12 O31 Al1 119.9(9) yes . . . W13 O32 P2 126.5(9) yes . . . W13 O32 Al1 90.3(5) yes . . . P2 O32 Al1 128.0(9) yes . . . W1 O33 W5 125.4(8) yes . . . W14 O35 P1 129.2(8) yes . . . W7 O36 W9 151.2(8) yes . . . W9 O37 W15 124.9(8) yes . . . W6 O38 W10 127.6(7) yes . . . W6 O39 W14 126.7(8) yes . . . W10 O40 W14 126.9(8) yes . . . W1 O42 W17 124.0(8) yes . . . W1 O43 W16 143.7(8) yes . . . W1 O44 W5 90.6(5) yes . . . W1 O44 W17 91.2(5) yes . . . W1 O44 P2 124.5(7) yes . . . W5 O44 W17 88.8(5) yes . . . W5 O44 P2 125.4(8) yes . . . W17 O44 P2 125.5(8) yes . . . W19 O45 W20 89.2(5) yes . . . W19 O45 W21 87.9(5) yes . . . W19 O45 P2 127.5(9) yes . . . W20 O45 W21 88.8(5) yes . . . W20 O45 P2 128.1(10) yes . . . W21 O45 P2 122.9(9) yes . . . W12 O46 W13 126.1(7) yes . . . W13 O47 W22 150.8(9) yes . . . W16 O48 Al1 151.4(9) yes . . . W17 O49 W20 148.3(9) yes . . . W19 O50 W20 127.1(10) yes . . . W16 O52 W18 90.8(5) yes . . . W16 O52 W22 90.2(5) yes . . . W16 O52 P2 120.3(8) yes . . . W18 O52 W22 90.9(5) yes . . . W18 O52 P2 126.8(8) yes . . . W22 O52 P2 127.1(9) yes . . . W2 O53 W7 127.8(8) yes . . . W2 O57 W11 151.1(8) yes . . . W4 O58 Al2 151.5(8) yes . . . W3 O60 W4 144.3(8) yes . . . W4 O62 W9 126.6(7) yes . . . W2 O63 W3 90.3(5) yes . . . W2 O63 P1 126.8(8) yes . . . W3 O63 P1 126.6(8) yes . . . W19 O64 W22 155.3(11) yes . . . W20 O65 W21 127.8(9) yes . . . W5 O66 W21 151.8(9) yes . . . W5 O67 W17 125.3(8) yes . . . W16 O68 W18 126.2(8) yes . . . W16 O69 W22 124.4(8) yes . . . W5 O70 W18 152.8(9) yes . . . W12 O71 W17 151.1(10) yes . . . W18 O72 W22 125.4(9) yes . . . W19 O74 W21 126.1(11) yes . . . W18 O77 W21 148.9(11) yes . . . W12 O78 W20 154.0(9) yes . . . C21 N1 C25 103.6(19) yes . . . C21 N1 C29 110(2) yes . . . C21 N1 C33 112(2) yes . . . C25 N1 C29 115(2) yes . . . C25 N1 C33 114(2) yes . . . C29 N1 C33 102.6(19) yes . . . C37 N2 C41 105(2) yes . . . C37 N2 C45 111(2) yes . . . C37 N2 C49 106(2) yes . . . C41 N2 C45 113(3) yes . . . C41 N2 C49 113(2) yes . . . C45 N2 C49 108(2) yes . . . C53 N3 C57 103.2(18) yes . . . C53 N3 C61 109(2) yes . . . C53 N3 C65 115.4(17) yes . . . C53 N3 C365 115.4(17) yes . . . C57 N3 C61 107.2(17) yes . . . C57 N3 C65 114.9(18) yes . . . C57 N3 C365 114.9(18) yes . . . C61 N3 C65 106.7(19) yes . . . C61 N3 C365 106.7(19) yes . . . C69 N4 C73 111.3(17) yes . . . C69 N4 C77 103.0(18) yes . . . C69 N4 C81 113.7(18) yes . . . C73 N4 C77 115.3(19) yes . . . C73 N4 C81 104(2) yes . . . C77 N4 C81 109.5(19) yes . . . C85 N5 C89 108(3) yes . . . C85 N5 C93 113(3) yes . . . C85 N5 C97 105(3) yes . . . C89 N5 C93 108(3) yes . . . C89 N5 C97 112(3) yes . . . C93 N5 C97 111(3) yes . . . C101 N6 C105 108(3) yes . . . C101 N6 C109 109(3) yes . . . C101 N6 C113 113(3) yes . . . C105 N6 C109 118(3) yes . . . C105 N6 C113 105(3) yes . . . C109 N6 C113 104(3) yes . . . Zr1 C1 C2 76.2(14) yes . . . Zr1 C1 C5 76.0(14) yes . . . C2 C1 C5 111(3) yes . . . Zr1 C2 C1 71.7(14) yes . . . Zr1 C2 C3 71.7(14) yes . . . C1 C2 C3 106(2) yes . . . Zr1 C3 C2 76.0(14) yes . . . Zr1 C3 C4 77.9(14) yes . . . C2 C3 C4 110(3) yes . . . Zr1 C4 C3 69.3(14) yes . . . Zr1 C4 C5 72.4(15) yes . . . C3 C4 C5 108(3) yes . . . Zr1 C5 C1 70.7(14) yes . . . Zr1 C5 C4 75.9(15) yes . . . C1 C5 C4 105(2) yes . . . Zr1 C6 C7 71.8(16) yes . . . Zr1 C6 C10 73.6(15) yes . . . C7 C6 C10 108(3) yes . . . Zr1 C7 C6 78.3(16) yes . . . Zr1 C7 C8 74.6(14) yes . . . C6 C7 C8 113(3) yes . . . Zr1 C8 C7 72.3(14) yes . . . Zr1 C8 C9 71.4(13) yes . . . C7 C8 C9 102(3) yes . . . Zr1 C9 C8 75.1(14) yes . . . Zr1 C9 C10 77.8(15) yes . . . C8 C9 C10 110(3) yes . . . Zr1 C10 C6 74.6(15) yes . . . Zr1 C10 C9 71.1(15) yes . . . C6 C10 C9 108(3) yes . . . Zr2 C11 C12 75.6(13) yes . . . Zr2 C11 C15 71.1(12) yes . . . C12 C11 C15 108.0(19) yes . . . Zr2 C12 C11 74.2(13) yes . . . Zr2 C12 C13 71.2(13) yes . . . C11 C12 C13 112(2) yes . . . Zr2 C13 C12 76.7(13) yes . . . Zr2 C13 C14 71.4(12) yes . . . C12 C13 C14 105.0(19) yes . . . Zr2 C14 C13 75.0(12) yes . . . Zr2 C14 C15 74.4(12) yes . . . C13 C14 C15 107.2(19) yes . . . Zr2 C15 C11 76.7(13) yes . . . Zr2 C15 C14 72.3(12) yes . . . C11 C15 C14 108(2) yes . . . Zr2 C16 C17 71.4(12) yes . . . Zr2 C16 C20 76.5(13) yes . . . C17 C16 C20 103.1(19) yes . . . Zr2 C17 C16 74.7(13) yes . . . Zr2 C17 C18 79.8(15) yes . . . C16 C17 C18 116(3) yes . . . Zr2 C18 C17 71.0(14) yes . . . Zr2 C18 C19 71.4(13) yes . . . C17 C18 C19 106(3) yes . . . Zr2 C19 C18 76.2(13) yes . . . Zr2 C19 C20 75.4(13) yes . . . C18 C19 C20 107(2) yes . . . Zr2 C20 C16 71.9(13) yes . . . Zr2 C20 C19 70.8(12) yes . . . C16 C20 C19 107(3) yes . . . N1 C21 C22 115(2) yes . . . C21 C22 C23 109(2) yes . . . C22 C23 C24 110(3) yes . . . N1 C25 C26 115(2) yes . . . C25 C26 C27 113(2) yes . . . C26 C27 C28 111(3) yes . . . N1 C29 C30 115(2) yes . . . C29 C30 C31 108(2) yes . . . C30 C31 C32 113(3) yes . . . N1 C33 C34 113(2) yes . . . C33 C34 C35 117(2) yes . . . C34 C35 C36 109(3) yes . . . N2 C37 C38 115(3) yes . . . C37 C38 C39 114(3) yes . . . C38 C39 C40 113(2) yes . . . N2 C41 C42 118(3) yes . . . C41 C42 C43 112(3) yes . . . C42 C43 C44 116(3) yes . . . N2 C45 C46 117(3) yes . . . C45 C46 C47 107(3) yes . . . C46 C47 C48 108(3) yes . . . N2 C49 C50 117(3) yes . . . C49 C50 C51 107(3) yes . . . C50 C51 C52 112(3) yes . . . N3 C53 C54 116(2) yes . . . C53 C54 C55 106(2) yes . . . C54 C55 C56 105(3) yes . . . N3 C57 C58 118(2) yes . . . C57 C58 C59 111(3) yes . . . C58 C59 C60 107(3) yes . . . N3 C61 C62 121(2) yes . . . C61 C62 C63 109(2) yes . . . C62 C63 C64 112(3) yes . . . N3 C65 C66 110(2) yes . . . C65 C66 C67 111(3) yes . . . C66 C67 C68 111(4) yes . . . N4 C69 C70 114.1(19) yes . . . C69 C70 C71 112(3) yes . . . C70 C71 C72 109(3) yes . . . N4 C73 C74 113(2) yes . . . C73 C74 C75 109(2) yes . . . C74 C75 C76 111(3) yes . . . N4 C77 C78 115(2) yes . . . C77 C78 C79 112(2) yes . . . C78 C79 C80 113.8(18) yes . . . N4 C81 C82 116(3) yes . . . C81 C82 C83 112(3) yes . . . C82 C83 C84 109(3) yes . . . N5 C85 C86 117(3) yes . . . C85 C86 C87 110(3) yes . . . C86 C87 C88 114(3) yes . . . N5 C89 C90 114(3) yes . . . C89 C90 C91 115(3) yes . . . C90 C91 C92 107(3) yes . . . N5 C93 C94 116(3) yes . . . C93 C94 C95 111(3) yes . . . C94 C95 C96 113(4) yes . . . N5 C97 C98 112(3) yes . . . C97 C98 C99 108(3) yes . . . C98 C99 C100 112(3) yes . . . N6 C101 C102 115(3) yes . . . C101 C102 C103 107(4) yes . . . C102 C103 C104 110(4) yes . . . N6 C105 C106 117(3) yes . . . C105 C106 C107 111(3) yes . . . C106 C107 C108 110(3) yes . . . N6 C109 C110 111(3) yes . . . C109 C110 C111 107(3) yes . . . C110 C111 C112 113(3) yes . . . N6 C113 C114 116(3) yes . . . C113 C114 C115 112(3) yes . . . C114 C115 C116 111(4) yes . . . N3 C365 C366 122(2) yes . . . C365 C366 C367 110(3) yes . . . C366 C367 C368 108(4) yes . . . Zr1 C1 H1 115.149 no . . . C2 C1 H1 124.462 no . . . C5 C1 H1 124.414 no . . . Zr1 C2 H2 121.377 no . . . C1 C2 H2 127.066 no . . . C3 C2 H2 127.054 no . . . Zr1 C3 H3 113.082 no . . . C2 C3 H3 125.219 no . . . C4 C3 H3 125.231 no . . . Zr1 C4 H4 123.685 no . . . C3 C4 H4 126.261 no . . . C5 C4 H4 126.229 no . . . Zr1 C5 H5 118.278 no . . . C1 C5 H5 127.302 no . . . C4 C5 H5 127.320 no . . . Zr1 C6 H6 120.345 no . . . C7 C6 H6 126.056 no . . . C10 C6 H6 126.072 no . . . Zr1 C7 H7 114.870 no . . . C6 C7 H7 123.743 no . . . C8 C7 H7 123.733 no . . . Zr1 C8 H8 119.510 no . . . C7 C8 H8 129.256 no . . . C9 C8 H8 129.223 no . . . Zr1 C9 H9 114.100 no . . . C8 C9 H9 125.006 no . . . C10 C9 H9 124.994 no . . . Zr1 C10 H10 120.026 no . . . C6 C10 H10 126.052 no . . . C9 C10 H10 126.046 no . . . Zr2 C11 H11 119.237 no . . . C12 C11 H11 125.976 no . . . C15 C11 H11 125.979 no . . . Zr2 C12 H12 122.016 no . . . C11 C12 H12 124.153 no . . . C13 C12 H12 124.165 no . . . Zr2 C13 H13 116.803 no . . . C12 C13 H13 127.480 no . . . C14 C13 H13 127.512 no . . . Zr2 C14 H14 116.417 no . . . C13 C14 H14 126.402 no . . . C15 C14 H14 126.377 no . . . Zr2 C15 H15 117.020 no . . . C11 C15 H15 126.028 no . . . C14 C15 H15 125.998 no . . . Zr2 C16 H16 116.364 no . . . C17 C16 H16 128.466 no . . . C20 C16 H16 128.447 no . . . Zr2 C17 H17 114.520 no . . . C16 C17 H17 122.125 no . . . C18 C17 H17 122.135 no . . . Zr2 C18 H18 122.429 no . . . C17 C18 H18 126.873 no . . . C19 C18 H18 126.880 no . . . Zr2 C19 H19 114.350 no . . . C18 C19 H19 126.431 no . . . C20 C19 H19 126.435 no . . . Zr2 C20 H20 122.581 no . . . C16 C20 H20 126.363 no . . . C19 C20 H20 126.355 no . . . N1 C21 H21A 108.584 no . . . N1 C21 H21B 108.586 no . . . C22 C21 H21A 108.603 no . . . C22 C21 H21B 108.575 no . . . H21A C21 H21B 107.549 no . . . C21 C22 H22A 109.996 no . . . C21 C22 H22B 109.964 no . . . C23 C22 H22A 109.990 no . . . C23 C22 H22B 109.971 no . . . H22A C22 H22B 108.365 no . . . C22 C23 H23A 109.713 no . . . C22 C23 H23B 109.729 no . . . C24 C23 H23A 109.718 no . . . C24 C23 H23B 109.738 no . . . H23A C23 H23B 108.210 no . . . C23 C24 H24A 109.452 no . . . C23 C24 H24B 109.466 no . . . C23 C24 H24C 109.464 no . . . H24A C24 H24B 109.474 no . . . H24A C24 H24C 109.478 no . . . H24B C24 H24C 109.493 no . . . N1 C25 H25A 108.515 no . . . N1 C25 H25B 108.500 no . . . C26 C25 H25A 108.505 no . . . C26 C25 H25B 108.498 no . . . H25A C25 H25B 107.507 no . . . C25 C26 H26A 109.056 no . . . C25 C26 H26B 109.035 no . . . C27 C26 H26A 109.049 no . . . C27 C26 H26B 109.039 no . . . H26A C26 H26B 107.798 no . . . C26 C27 H27A 109.478 no . . . C26 C27 H27B 109.481 no . . . C28 C27 H27A 109.483 no . . . C28 C27 H27B 109.479 no . . . H27A C27 H27B 108.064 no . . . C27 C28 H28A 109.474 no . . . C27 C28 H28B 109.474 no . . . C27 C28 H28C 109.456 no . . . H28A C28 H28B 109.464 no . . . H28A C28 H28C 109.476 no . . . H28B C28 H28C 109.483 no . . . N1 C29 H29A 108.411 no . . . N1 C29 H29B 108.411 no . . . C30 C29 H29A 108.419 no . . . C30 C29 H29B 108.403 no . . . H29A C29 H29B 107.467 no . . . C29 C30 H30A 109.990 no . . . C29 C30 H30B 110.018 no . . . C31 C30 H30A 110.014 no . . . C31 C30 H30B 110.004 no . . . H30A C30 H30B 108.379 no . . . C30 C31 H31A 108.872 no . . . C30 C31 H31B 108.863 no . . . C32 C31 H31A 108.878 no . . . C32 C31 H31B 108.883 no . . . H31A C31 H31B 107.722 no . . . C31 C32 H32A 109.479 no . . . C31 C32 H32B 109.446 no . . . C31 C32 H32C 109.465 no . . . H32A C32 H32B 109.485 no . . . H32A C32 H32C 109.485 no . . . H32B C32 H32C 109.466 no . . . N1 C33 H33A 109.051 no . . . N1 C33 H33B 109.045 no . . . C34 C33 H33A 109.068 no . . . C34 C33 H33B 109.072 no . . . H33A C33 H33B 107.840 no . . . C33 C34 H34A 108.136 no . . . C33 C34 H34B 108.123 no . . . C35 C34 H34A 108.148 no . . . C35 C34 H34B 108.172 no . . . H34A C34 H34B 107.314 no . . . C34 C35 H35A 109.815 no . . . C34 C35 H35B 109.816 no . . . C36 C35 H35A 109.813 no . . . C36 C35 H35B 109.809 no . . . H35A C35 H35B 108.251 no . . . C35 C36 H36A 109.481 no . . . C35 C36 H36B 109.477 no . . . C35 C36 H36C 109.477 no . . . H36A C36 H36B 109.464 no . . . H36A C36 H36C 109.463 no . . . H36B C36 H36C 109.466 no . . . N2 C37 H37A 108.590 no . . . N2 C37 H37B 108.575 no . . . C38 C37 H37A 108.568 no . . . C38 C37 H37B 108.593 no . . . H37A C37 H37B 107.561 no . . . C37 C38 H38A 108.706 no . . . C37 C38 H38B 108.706 no . . . C39 C38 H38A 108.671 no . . . C39 C38 H38B 108.687 no . . . H38A C38 H38B 107.613 no . . . C38 C39 H39A 109.088 no . . . C38 C39 H39B 109.079 no . . . C40 C39 H39A 109.057 no . . . C40 C39 H39B 109.057 no . . . H39A C39 H39B 107.808 no . . . C39 C40 H40A 109.477 no . . . C39 C40 H40B 109.476 no . . . C39 C40 H40C 109.478 no . . . H40A C40 H40B 109.452 no . . . H40A C40 H40C 109.471 no . . . H40B C40 H40C 109.474 no . . . N2 C41 H41A 107.688 no . . . N2 C41 H41B 107.677 no . . . C42 C41 H41A 107.692 no . . . C42 C41 H41B 107.701 no . . . H41A C41 H41B 107.087 no . . . C41 C42 H42A 109.175 no . . . C41 C42 H42B 109.181 no . . . C43 C42 H42A 109.178 no . . . C43 C42 H42B 109.181 no . . . H42A C42 H42B 107.865 no . . . C42 C43 H43A 108.363 no . . . C42 C43 H43B 108.363 no . . . C44 C43 H43A 108.364 no . . . C44 C43 H43B 108.379 no . . . H43A C43 H43B 107.427 no . . . C43 C44 H44A 109.479 no . . . C43 C44 H44B 109.480 no . . . C43 C44 H44C 109.466 no . . . H44A C44 H44B 109.483 no . . . H44A C44 H44C 109.453 no . . . H44B C44 H44C 109.467 no . . . N2 C45 H45A 108.055 no . . . N2 C45 H45B 108.060 no . . . C46 C45 H45A 108.070 no . . . C46 C45 H45B 108.036 no . . . H45A C45 H45B 107.269 no . . . C45 C46 H46A 110.420 no . . . C45 C46 H46B 110.395 no . . . C47 C46 H46A 110.418 no . . . C47 C46 H46B 110.397 no . . . H46A C46 H46B 108.602 no . . . C46 C47 H47A 110.021 no . . . C46 C47 H47B 110.024 no . . . C48 C47 H47A 110.036 no . . . C48 C47 H47B 110.039 no . . . H47A C47 H47B 108.388 no . . . C47 C48 H48A 109.458 no . . . C47 C48 H48B 109.481 no . . . C47 C48 H48C 109.461 no . . . H48A C48 H48B 109.486 no . . . H48A C48 H48C 109.483 no . . . H48B C48 H48C 109.458 no . . . N2 C49 H49A 108.042 no . . . N2 C49 H49B 108.070 no . . . C50 C49 H49A 108.075 no . . . C50 C49 H49B 108.075 no . . . H49A C49 H49B 107.299 no . . . C49 C50 H50A 110.307 no . . . C49 C50 H50B 110.309 no . . . C51 C50 H50A 110.318 no . . . C51 C50 H50B 110.301 no . . . H50A C50 H50B 108.547 no . . . C50 C51 H51A 109.215 no . . . C50 C51 H51B 109.219 no . . . C52 C51 H51A 109.226 no . . . C52 C51 H51B 109.237 no . . . H51A C51 H51B 107.911 no . . . C51 C52 H52A 109.454 no . . . C51 C52 H52B 109.478 no . . . C51 C52 H52C 109.463 no . . . H52A C52 H52B 109.488 no . . . H52A C52 H52C 109.468 no . . . H52B C52 H52C 109.477 no . . . N3 C53 H53A 108.206 no . . . N3 C53 H53B 108.213 no . . . C54 C53 H53A 108.214 no . . . C54 C53 H53B 108.213 no . . . H53A C53 H53B 107.342 no . . . C53 C54 H54A 110.567 no . . . C53 C54 H54B 110.576 no . . . C55 C54 H54A 110.601 no . . . C55 C54 H54B 110.594 no . . . H54A C54 H54B 108.723 no . . . C54 C55 H55A 110.642 no . . . C54 C55 H55B 110.648 no . . . C56 C55 H55A 110.649 no . . . C56 C55 H55B 110.647 no . . . H55A C55 H55B 108.760 no . . . C55 C56 H56A 109.476 no . . . C55 C56 H56B 109.473 no . . . C55 C56 H56C 109.472 no . . . H56A C56 H56B 109.481 no . . . H56A C56 H56C 109.460 no . . . H56B C56 H56C 109.466 no . . . N3 C57 H57A 107.753 no . . . N3 C57 H57B 107.749 no . . . C58 C57 H57A 107.725 no . . . C58 C57 H57B 107.711 no . . . H57A C57 H57B 107.116 no . . . C57 C58 H58A 109.410 no . . . C57 C58 H58B 109.405 no . . . C59 C58 H58A 109.400 no . . . C59 C58 H58B 109.406 no . . . H58A C58 H58B 108.013 no . . . C58 C59 H59A 110.334 no . . . C58 C59 H59B 110.332 no . . . C60 C59 H59A 110.334 no . . . C60 C59 H59B 110.327 no . . . H59A C59 H59B 108.574 no . . . C59 C60 H60A 109.475 no . . . C59 C60 H60B 109.481 no . . . C59 C60 H60C 109.471 no . . . H60A C60 H60B 109.479 no . . . H60A C60 H60C 109.465 no . . . H60B C60 H60C 109.456 no . . . N3 C61 H61A 107.032 no . . . N3 C61 H61B 107.049 no . . . C62 C61 H61A 107.061 no . . . C62 C61 H61B 107.069 no . . . H61A C61 H61B 106.773 no . . . C61 C62 H62A 109.901 no . . . C61 C62 H62B 109.899 no . . . C63 C62 H62A 109.904 no . . . C63 C62 H62B 109.898 no . . . H62A C62 H62B 108.323 no . . . C62 C63 H63A 109.116 no . . . C62 C63 H63B 109.147 no . . . C64 C63 H63A 109.102 no . . . C64 C63 H63B 109.117 no . . . H63A C63 H63B 107.847 no . . . C63 C64 H64A 109.487 no . . . C63 C64 H64B 109.472 no . . . C63 C64 H64C 109.440 no . . . H64A C64 H64B 109.496 no . . . H64A C64 H64C 109.466 no . . . H64B C64 H64C 109.467 no . . . N3 C65 H65A 109.686 no . . . N3 C65 H65B 109.669 no . . . C66 C65 H65A 109.686 no . . . C66 C65 H65B 109.682 no . . . H65A C65 H65B 108.193 no . . . C65 C66 H66A 109.347 no . . . C65 C66 H66B 109.346 no . . . C67 C66 H66A 109.342 no . . . C67 C66 H66B 109.321 no . . . H66A C66 H66B 107.984 no . . . C66 C67 H67A 109.540 no . . . C66 C67 H67B 109.517 no . . . C68 C67 H67A 109.546 no . . . C68 C67 H67B 109.539 no . . . H67A C67 H67B 108.087 no . . . C67 C68 H68A 109.479 no . . . C67 C68 H68B 109.480 no . . . C67 C68 H68C 109.485 no . . . H68A C68 H68B 109.465 no . . . H68A C68 H68C 109.453 no . . . H68B C68 H68C 109.466 no . . . N4 C69 H69A 108.730 no . . . N4 C69 H69B 108.725 no . . . C70 C69 H69A 108.711 no . . . C70 C69 H69B 108.712 no . . . H69A C69 H69B 107.641 no . . . C69 C70 H70A 109.121 no . . . C69 C70 H70B 109.124 no . . . C71 C70 H70A 109.121 no . . . C71 C70 H70B 109.110 no . . . H70A C70 H70B 107.849 no . . . C70 C71 H71A 109.866 no . . . C70 C71 H71B 109.862 no . . . C72 C71 H71A 109.852 no . . . C72 C71 H71B 109.858 no . . . H71A C71 H71B 108.289 no . . . C71 C72 H72A 109.479 no . . . C71 C72 H72B 109.465 no . . . C71 C72 H72C 109.454 no . . . H72A C72 H72B 109.474 no . . . H72A C72 H72C 109.472 no . . . H72B C72 H72C 109.483 no . . . N4 C73 H73A 108.982 no . . . N4 C73 H73B 108.998 no . . . C74 C73 H73A 108.986 no . . . C74 C73 H73B 108.992 no . . . H73A C73 H73B 107.789 no . . . C73 C74 H74A 109.828 no . . . C73 C74 H74B 109.792 no . . . C75 C74 H74A 109.796 no . . . C75 C74 H74B 109.798 no . . . H74A C74 H74B 108.245 no . . . C74 C75 H75A 109.510 no . . . C74 C75 H75B 109.504 no . . . C76 C75 H75A 109.500 no . . . C76 C75 H75B 109.515 no . . . H75A C75 H75B 108.072 no . . . C75 C76 H76A 109.487 no . . . C75 C76 H76B 109.473 no . . . C75 C76 H76C 109.464 no . . . H76A C76 H76B 109.494 no . . . H76A C76 H76C 109.448 no . . . H76B C76 H76C 109.462 no . . . N4 C77 H77A 108.532 no . . . N4 C77 H77B 108.530 no . . . C78 C77 H77A 108.504 no . . . C78 C77 H77B 108.526 no . . . H77A C77 H77B 107.517 no . . . C77 C78 H78A 109.219 no . . . C77 C78 H78B 109.224 no . . . C79 C78 H78A 109.210 no . . . C79 C78 H78B 109.228 no . . . H78A C78 H78B 107.917 no . . . C78 C79 H79A 108.807 no . . . C78 C79 H79B 108.805 no . . . C80 C79 H79A 108.805 no . . . C80 C79 H79B 108.802 no . . . H79A C79 H79B 107.670 no . . . C79 C80 H80A 109.487 no . . . C79 C80 H80B 109.477 no . . . C79 C80 H80C 109.470 no . . . H80A C80 H80B 109.466 no . . . H80A C80 H80C 109.462 no . . . H80B C80 H80C 109.467 no . . . N4 C81 H81A 108.253 no . . . N4 C81 H81B 108.221 no . . . C82 C81 H81A 108.237 no . . . C82 C81 H81B 108.215 no . . . H81A C81 H81B 107.365 no . . . C81 C82 H82A 109.215 no . . . C81 C82 H82B 109.189 no . . . C83 C82 H82A 109.191 no . . . C83 C82 H82B 109.211 no . . . H82A C82 H82B 107.913 no . . . C82 C83 H83A 109.937 no . . . C82 C83 H83B 109.967 no . . . C84 C83 H83A 109.962 no . . . C84 C83 H83B 109.975 no . . . H83A C83 H83B 108.342 no . . . C83 C84 H84A 109.480 no . . . C83 C84 H84B 109.461 no . . . C83 C84 H84C 109.480 no . . . H84A C84 H84B 109.462 no . . . H84A C84 H84C 109.480 no . . . H84B C84 H84C 109.464 no . . . N5 C85 H85A 108.122 no . . . N5 C85 H85B 108.118 no . . . C86 C85 H85A 108.126 no . . . C86 C85 H85B 108.121 no . . . H85A C85 H85B 107.296 no . . . C85 C86 H86A 109.597 no . . . C85 C86 H86B 109.584 no . . . C87 C86 H86A 109.610 no . . . C87 C86 H86B 109.587 no . . . H86A C86 H86B 108.133 no . . . C86 C87 H87A 108.760 no . . . C86 C87 H87B 108.766 no . . . C88 C87 H87A 108.744 no . . . C88 C87 H87B 108.756 no . . . H87A C87 H87B 107.646 no . . . C87 C88 H88A 109.469 no . . . C87 C88 H88B 109.472 no . . . C87 C88 H88C 109.471 no . . . H88A C88 H88B 109.439 no . . . H88A C88 H88C 109.479 no . . . H88B C88 H88C 109.497 no . . . N5 C89 H89A 108.705 no . . . N5 C89 H89B 108.707 no . . . C90 C89 H89A 108.688 no . . . C90 C89 H89B 108.678 no . . . H89A C89 H89B 107.629 no . . . C89 C90 H90A 108.608 no . . . C89 C90 H90B 108.634 no . . . C91 C90 H90A 108.615 no . . . C91 C90 H90B 108.613 no . . . H90A C90 H90B 107.570 no . . . C90 C91 H91A 110.351 no . . . C90 C91 H91B 110.358 no . . . C92 C91 H91A 110.347 no . . . C92 C91 H91B 110.368 no . . . H91A C91 H91B 108.576 no . . . C91 C92 H92A 109.478 no . . . C91 C92 H92B 109.477 no . . . C91 C92 H92C 109.459 no . . . H92A C92 H92B 109.495 no . . . H92A C92 H92C 109.448 no . . . H92B C92 H92C 109.471 no . . . N5 C93 H93A 108.251 no . . . N5 C93 H93B 108.249 no . . . C94 C93 H93A 108.239 no . . . C94 C93 H93B 108.234 no . . . H93A C93 H93B 107.359 no . . . C93 C94 H94A 109.527 no . . . C93 C94 H94B 109.529 no . . . C95 C94 H94A 109.519 no . . . C95 C94 H94B 109.501 no . . . H94A C94 H94B 108.071 no . . . C94 C95 H95A 108.913 no . . . C94 C95 H95B 108.922 no . . . C96 C95 H95A 108.941 no . . . C96 C95 H95B 108.932 no . . . H95A C95 H95B 107.755 no . . . C95 C96 H96A 109.463 no . . . C95 C96 H96B 109.459 no . . . C95 C96 H96C 109.476 no . . . H96A C96 H96B 109.493 no . . . H96A C96 H96C 109.464 no . . . H96B C96 H96C 109.472 no . . . N5 C97 H97A 109.162 no . . . N5 C97 H97B 109.166 no . . . C98 C97 H97A 109.157 no . . . C98 C97 H97B 109.156 no . . . H97A C97 H97B 107.876 no . . . C97 C98 H98A 110.143 no . . . C97 C98 H98B 110.151 no . . . C99 C98 H98A 110.134 no . . . C99 C98 H98B 110.148 no . . . H98A C98 H98B 108.451 no . . . C98 C99 H99A 109.295 no . . . C98 C99 H99B 109.289 no . . . C100 C99 H99A 109.296 no . . . C100 C99 H99B 109.293 no . . . H99A C99 H99B 107.963 no . . . C99 C100 H10A 109.477 no . . . C99 C100 H10B 109.469 no . . . C99 C100 H10C 109.481 no . . . H10A C100 H10B 109.475 no . . . H10A C100 H10C 109.474 no . . . H10B C100 H10C 109.451 no . . . N6 C101 H10D 108.449 no . . . N6 C101 H10E 108.458 no . . . C102 C101 H10D 108.458 no . . . C102 C101 H10E 108.462 no . . . H10D C101 H10E 107.498 no . . . C101 C102 H10F 110.426 no . . . C101 C102 H10G 110.408 no . . . C103 C102 H10F 110.423 no . . . C103 C102 H10G 110.434 no . . . H10F C102 H10G 108.626 no . . . C102 C103 H10H 109.706 no . . . C102 C103 H10I 109.698 no . . . C104 C103 H10H 109.693 no . . . C104 C103 H10I 109.686 no . . . H10H C103 H10I 108.181 no . . . C103 C104 H10J 109.476 no . . . C103 C104 H10K 109.474 no . . . C103 C104 H10L 109.455 no . . . H10J C104 H10K 109.483 no . . . H10J C104 H10L 109.476 no . . . H10K C104 H10L 109.464 no . . . N6 C105 H10M 108.115 no . . . N6 C105 H10N 108.114 no . . . C106 C105 H10M 108.125 no . . . C106 C105 H10N 108.118 no . . . H10M C105 H10N 107.308 no . . . C105 C106 H10O 109.359 no . . . C105 C106 H10P 109.342 no . . . C107 C106 H10O 109.355 no . . . C107 C106 H10P 109.376 no . . . H10O C106 H10P 107.994 no . . . C106 C107 H10Q 109.722 no . . . C106 C107 H10R 109.702 no . . . C108 C107 H10Q 109.725 no . . . C108 C107 H10R 109.733 no . . . H10Q C107 H10R 108.190 no . . . C107 C108 H10S 109.476 no . . . C107 C108 H10T 109.486 no . . . C107 C108 H10U 109.473 no . . . H10S C108 H10T 109.456 no . . . H10S C108 H10U 109.465 no . . . H10T C108 H10U 109.472 no . . . N6 C109 H10V 109.436 no . . . N6 C109 H10W 109.408 no . . . C110 C109 H10V 109.415 no . . . C110 C109 H10W 109.409 no . . . H10V C109 H10W 108.014 no . . . C109 C110 H11A 110.361 no . . . C109 C110 H11B 110.365 no . . . C111 C110 H11A 110.387 no . . . C111 C110 H11B 110.369 no . . . H11A C110 H11B 108.613 no . . . C110 C111 H11C 108.952 no . . . C110 C111 H11D 108.936 no . . . C112 C111 H11C 108.949 no . . . C112 C111 H11D 108.935 no . . . H11C C111 H11D 107.780 no . . . C111 C112 H11E 109.464 no . . . C111 C112 H11F 109.457 no . . . C111 C112 H11G 109.482 no . . . H11E C112 H11F 109.469 no . . . H11E C112 H11G 109.466 no . . . H11F C112 H11G 109.489 no . . . N6 C113 H11H 108.287 no . . . N6 C113 H11I 108.267 no . . . C114 C113 H11H 108.285 no . . . C114 C113 H11I 108.288 no . . . H11H C113 H11I 107.402 no . . . C113 C114 H11J 109.196 no . . . C113 C114 H11K 109.211 no . . . C115 C114 H11J 109.186 no . . . C115 C114 H11K 109.217 no . . . H11J C114 H11K 107.893 no . . . C114 C115 H11L 109.426 no . . . C114 C115 H11M 109.449 no . . . C116 C115 H11L 109.429 no . . . C116 C115 H11M 109.441 no . . . H11L C115 H11M 108.037 no . . . C115 C116 H11N 109.482 no . . . C115 C116 H11O 109.474 no . . . C115 C116 H11P 109.474 no . . . H11N C116 H11O 109.468 no . . . H11N C116 H11P 109.471 no . . . H11O C116 H11P 109.459 no . . . N3 C365 H36D 106.827 no . . . N3 C365 H36E 106.814 no . . . C366 C365 H36D 106.822 no . . . C366 C365 H36E 106.811 no . . . H36D C365 H36E 106.684 no . . . C365 C366 H36F 109.552 no . . . C365 C366 H36G 109.563 no . . . C367 C366 H36F 109.583 no . . . C367 C366 H36G 109.593 no . . . H36F C366 H36G 108.122 no . . . C366 C367 H36H 110.026 no . . . C366 C367 H36I 110.019 no . . . C368 C367 H36H 110.008 no . . . C368 C367 H36I 110.012 no . . . H36H C367 H36I 108.368 no . . . C367 C368 H36J 109.463 no . . . C367 C368 H36K 109.461 no . . . C367 C368 H36L 109.468 no . . . H36J C368 H36K 109.489 no . . . H36J C368 H36L 109.469 no . . . H36K C368 H36L 109.477 no . . . 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_publ_flag _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 O24 W1 O25 Al1 -143.7(13) no . . . . O25 W1 O24 Zr1 38(3) no . . . . O24 W1 O33 W5 -173.3(9) no . . . . O33 W1 O24 Zr1 -142(3) no . . . . O24 W1 O42 W17 172.0(9) no . . . . O42 W1 O24 Zr1 132(3) no . . . . O24 W1 O43 W16 120.9(13) no . . . . O43 W1 O24 Zr1 -56(3) no . . . . O25 W1 O33 W5 6(2) no . . . . O33 W1 O25 Al1 37(3) no . . . . O25 W1 O42 W17 -86.1(9) no . . . . O42 W1 O25 Al1 114.7(13) no . . . . O25 W1 O43 W16 19.0(13) no . . . . O43 W1 O25 Al1 -42.4(13) no . . . . O25 W1 O44 W5 -179.2(6) no . . . . O25 W1 O44 W17 91.9(5) no . . . . O25 W1 O44 P2 -44.0(10) no . . . . O44 W1 O25 Al1 41.3(13) no . . . . O33 W1 O42 W17 74.1(9) no . . . . O42 W1 O33 W5 -73.0(9) no . . . . O33 W1 O43 W16 -141.1(13) no . . . . O43 W1 O33 W5 86.6(9) no . . . . O33 W1 O44 W5 -0.9(5) no . . . . O33 W1 O44 W17 -89.8(6) no . . . . O33 W1 O44 P2 134.3(11) no . . . . O44 W1 O33 W5 1.5(8) no . . . . O42 W1 O43 W16 -78(2) no . . . . O43 W1 O42 W17 11(2) no . . . . O42 W1 O44 W5 88.4(6) no . . . . O42 W1 O44 W17 -0.5(5) no . . . . O42 W1 O44 P2 -136.4(11) no . . . . O44 W1 O42 W17 0.7(8) no . . . . O43 W1 O44 W5 -87.5(6) no . . . . O43 W1 O44 W17 -176.3(6) no . . . . O43 W1 O44 P2 47.7(10) no . . . . O44 W1 O43 W16 -68.2(12) no . . . . O1 W2 O4 W14 56(3) no . . . . O4 W2 O1 W3 2(2) no . . . . O1 W2 O53 W7 65.6(10) no . . . . O53 W2 O1 W3 -72.1(9) no . . . . O54 W2 O1 W3 -173.9(9) no . . . . O1 W2 O57 W11 -123.6(17) no . . . . O57 W2 O1 W3 83.7(9) no . . . . O1 W2 O63 W3 -0.5(5) no . . . . O1 W2 O63 P1 138.0(10) no . . . . O63 W2 O1 W3 0.7(8) no . . . . O4 W2 O53 W7 -90.4(10) no . . . . O53 W2 O4 W14 130.0(16) no . . . . O54 W2 O4 W14 -128.7(15) no . . . . O4 W2 O57 W11 31.6(17) no . . . . O57 W2 O4 W14 -26.4(16) no . . . . O4 W2 O63 W3 179.9(6) no . . . . O4 W2 O63 P1 -41.6(9) no . . . . O63 W2 O4 W14 56.7(15) no . . . . O54 W2 O53 W7 167.5(9) no . . . . O53 W2 O57 W11 -43(3) no . . . . O57 W2 O53 W7 -16(2) no . . . . O53 W2 O63 W3 93.0(6) no . . . . O53 W2 O63 P1 -128.5(10) no . . . . O63 W2 O53 W7 -5.3(8) no . . . . O54 W2 O57 W11 134.3(17) no . . . . O57 W2 O63 W3 -91.3(6) no . . . . O57 W2 O63 P1 47.2(9) no . . . . O63 W2 O57 W11 -52.5(17) no . . . . O1 W3 O2 W7 -75.6(9) no . . . . O2 W3 O1 W2 73.6(9) no . . . . O1 W3 O11 Al2 115.6(14) no . . . . O11 W3 O1 W2 -85.1(9) no . . . . O22 W3 O1 W2 173.7(9) no . . . . O1 W3 O60 W4 -71(2) no . . . . O60 W3 O1 W2 9(3) no . . . . O1 W3 O63 W2 0.5(5) no . . . . O1 W3 O63 P1 -138.2(10) no . . . . O63 W3 O1 W2 -0.7(8) no . . . . O2 W3 O11 Al2 38(3) no . . . . O11 W3 O2 W7 3(3) no . . . . O22 W3 O2 W7 -172.9(9) no . . . . O2 W3 O60 W4 -134.5(12) no . . . . O60 W3 O2 W7 85.7(9) no . . . . O2 W3 O63 W2 -87.4(6) no . . . . O2 W3 O63 P1 134.0(10) no . . . . O63 W3 O2 W7 -0.1(8) no . . . . O22 W3 O11 Al2 -145.5(14) no . . . . O11 W3 O60 W4 24.0(12) no . . . . O60 W3 O11 Al2 -43.7(14) no . . . . O11 W3 O63 W2 93.9(6) no . . . . O11 W3 O63 P1 -44.7(9) no . . . . O63 W3 O11 Al2 41.5(14) no . . . . O22 W3 O60 W4 124.9(12) no . . . . O60 W3 O63 W2 -176.1(5) no . . . . O60 W3 O63 P1 45.3(9) no . . . . O63 W3 O60 W4 -61.2(12) no . . . . O10 W4 O20 W15 -2.4(7) no . . . . O20 W4 O10 W9 -88.7(5) no . . . . O20 W4 O10 W15 1.5(5) no . . . . O20 W4 O10 P1 133.1(9) no . . . . O10 W4 O58 Al2 -49.6(16) no . . . . O58 W4 O10 W9 176.5(6) no . . . . O58 W4 O10 W15 -93.2(5) no . . . . O58 W4 O10 P1 38.3(8) no . . . . O10 W4 O60 W3 63.9(12) no . . . . O60 W4 O10 W9 88.1(5) no . . . . O60 W4 O10 W15 178.4(5) no . . . . O60 W4 O10 P1 -50.1(8) no . . . . O10 W4 O62 W9 -3.8(8) no . . . . O62 W4 O10 W9 2.4(5) no . . . . O62 W4 O10 W15 92.6(6) no . . . . O62 W4 O10 P1 -135.8(10) no . . . . O12 W4 O20 W15 -172.9(9) no . . . . O12 W4 O58 Al2 137.1(16) no . . . . O12 W4 O60 W3 -126.1(12) no . . . . O12 W4 O62 W9 168.7(10) no . . . . O20 W4 O58 Al2 -120.7(17) no . . . . O58 W4 O20 W15 80.0(9) no . . . . O20 W4 O60 W3 71.0(18) no . . . . O60 W4 O20 W15 -9.9(18) no . . . . O20 W4 O62 W9 68.5(10) no . . . . O62 W4 O20 W15 -72.3(9) no . . . . O58 W4 O60 W3 -20.0(12) no . . . . O60 W4 O58 Al2 34.4(17) no . . . . O58 W4 O62 W9 -16(2) no . . . . O62 W4 O58 Al2 -38(3) no . . . . O60 W4 O62 W9 -89.4(10) no . . . . O62 W4 O60 W3 133.6(12) no . . . . O34 W5 O33 W1 174.6(9) no . . . . O33 W5 O44 W1 1.0(5) no . . . . O33 W5 O44 W17 92.1(6) no . . . . O33 W5 O44 P2 -133.6(10) no . . . . O44 W5 O33 W1 -1.4(7) no . . . . O33 W5 O66 W21 -52(3) no . . . . O66 W5 O33 W1 -9(2) no . . . . O33 W5 O67 W17 -69.1(10) no . . . . O67 W5 O33 W1 71.2(9) no . . . . O33 W5 O70 W18 120.9(19) no . . . . O70 W5 O33 W1 -85.4(9) no . . . . O34 W5 O66 W21 125(2) no . . . . O34 W5 O67 W17 -171.0(10) no . . . . O34 W5 O70 W18 -136.9(19) no . . . . O44 W5 O66 W21 -59(2) no . . . . O66 W5 O44 W1 177.8(7) no . . . . O66 W5 O44 W17 -91.0(6) no . . . . O66 W5 O44 P2 43.3(10) no . . . . O44 W5 O67 W17 2.2(8) no . . . . O67 W5 O44 W1 -92.6(6) no . . . . O67 W5 O44 W17 -1.4(5) no . . . . O67 W5 O44 P2 132.8(10) no . . . . O44 W5 O70 W18 49.4(19) no . . . . O70 W5 O44 W1 93.0(6) no . . . . O70 W5 O44 W17 -175.9(6) no . . . . O70 W5 O44 P2 -41.6(9) no . . . . O66 W5 O67 W17 85.6(10) no . . . . O67 W5 O66 W21 -132(2) no . . . . O66 W5 O70 W18 -34.0(19) no . . . . O70 W5 O66 W21 26(2) no . . . . O67 W5 O70 W18 36(3) no . . . . O70 W5 O67 W17 16(3) no . . . . O3 W6 O7 W9 28.7(16) no . . . . O7 W6 O3 W7 -28.5(18) no . . . . O3 W6 O38 W10 9(3) no . . . . O38 W6 O3 W7 50(3) no . . . . O3 W6 O39 W14 -83.2(9) no . . . . O39 W6 O3 W7 127.1(18) no . . . . O61 W6 O3 W7 -130.8(18) no . . . . O7 W6 O38 W10 87.2(10) no . . . . O38 W6 O7 W9 -127.5(16) no . . . . O7 W6 O39 W14 -3(2) no . . . . O39 W6 O7 W9 -52(3) no . . . . O61 W6 O7 W9 132.4(16) no . . . . O38 W6 O39 W14 73.1(9) no . . . . O39 W6 O38 W10 -68.8(10) no . . . . O61 W6 O38 W10 -169.9(11) no . . . . O61 W6 O39 W14 172.4(10) no . . . . O2 W7 O3 W6 -50(3) no . . . . O3 W7 O2 W3 -6(2) no . . . . O5 W7 O2 W3 173.5(9) no . . . . O2 W7 O36 W9 120.2(16) no . . . . O36 W7 O2 W3 -84.4(9) no . . . . O2 W7 O53 W2 -66.2(10) no . . . . O53 W7 O2 W3 71.5(9) no . . . . O5 W7 O3 W6 130.7(18) no . . . . O3 W7 O36 W9 -35.3(15) no . . . . O36 W7 O3 W6 30.0(18) no . . . . O3 W7 O53 W2 89.6(10) no . . . . O53 W7 O3 W6 -127.4(18) no . . . . O5 W7 O36 W9 -138.0(15) no . . . . O5 W7 O53 W2 -167.2(9) no . . . . O36 W7 O53 W2 20(2) no . . . . O53 W7 O36 W9 35(3) no . . . . O9 W8 O14 Zr1 172.6(12) no . . . . O9 W8 O14 Al2 0.7(6) no . . . . O14 W8 O9 W11 -88.9(5) no . . . . O14 W8 O9 P1 136.7(10) no . . . . O14 W8 O9 Al2 -0.6(5) no . . . . O9 W8 O15 W11 -6.6(7) no . . . . O15 W8 O9 W11 4.2(5) no . . . . O15 W8 O9 P1 -130.2(10) no . . . . O15 W8 O9 Al2 92.5(6) no . . . . O9 W8 O16 W10 54.7(18) no . . . . O16 W8 O9 W11 93.7(5) no . . . . O16 W8 O9 P1 -40.6(9) no . . . . O16 W8 O9 Al2 -177.9(6) no . . . . O9 W8 O17 W15 -56.7(16) no . . . . O17 W8 O9 W11 178.7(5) no . . . . O17 W8 O9 P1 44.3(9) no . . . . O17 W8 O9 Al2 -93.0(6) no . . . . O14 W8 O15 W11 65.9(9) no . . . . O15 W8 O14 Zr1 99.9(12) no . . . . O15 W8 O14 Al2 -72.0(8) no . . . . O14 W8 O16 W10 48(3) no . . . . O16 W8 O14 Zr1 179.2(10) no . . . . O16 W8 O14 Al2 7.3(18) no . . . . O14 W8 O17 W15 -129.1(16) no . . . . O17 W8 O14 Zr1 -105.1(12) no . . . . O17 W8 O14 Al2 83.0(8) no . . . . O55 W8 O14 Zr1 -2.9(13) no . . . . O55 W8 O14 Al2 -174.8(8) no . . . . O15 W8 O16 W10 127.6(18) no . . . . O16 W8 O15 W11 -91.0(9) no . . . . O15 W8 O17 W15 -44(3) no . . . . O17 W8 O15 W11 -19.6(18) no . . . . O55 W8 O15 W11 168.2(8) no . . . . O16 W8 O17 W15 28.0(16) no . . . . O17 W8 O16 W10 -28.6(18) no . . . . O55 W8 O16 W10 -129.6(18) no . . . . O55 W8 O17 W15 128.0(16) no . . . . O7 W9 O10 W4 -178.3(6) no . . . . O7 W9 O10 W15 93.0(5) no . . . . O7 W9 O10 P1 -46.7(9) no . . . . O10 W9 O7 W6 56.0(16) no . . . . O21 W9 O7 W6 -132.2(16) no . . . . O7 W9 O36 W7 35.8(15) no . . . . O36 W9 O7 W6 -30.4(16) no . . . . O7 W9 O37 W15 -89.2(9) no . . . . O37 W9 O7 W6 128.6(17) no . . . . O7 W9 O62 W4 14(2) no . . . . O62 W9 O7 W6 46(3) no . . . . O10 W9 O36 W7 -46.6(15) no . . . . O36 W9 O10 W4 -93.4(5) no . . . . O36 W9 O10 W15 177.9(5) no . . . . O36 W9 O10 P1 38.2(9) no . . . . O10 W9 O37 W15 -6.4(8) no . . . . O37 W9 O10 W4 92.9(6) no . . . . O37 W9 O10 W15 4.2(5) no . . . . O37 W9 O10 P1 -135.6(10) no . . . . O10 W9 O62 W4 3.8(8) no . . . . O62 W9 O10 W4 -2.5(6) no . . . . O62 W9 O10 W15 -91.2(6) no . . . . O62 W9 O10 P1 129.1(11) no . . . . O21 W9 O36 W7 136.5(15) no . . . . O21 W9 O37 W15 169.6(9) no . . . . O21 W9 O62 W4 -167.7(10) no . . . . O36 W9 O37 W15 -23(2) no . . . . O37 W9 O36 W7 -31(3) no . . . . O36 W9 O62 W4 89.4(10) no . . . . O62 W9 O36 W7 -120.2(16) no . . . . O37 W9 O62 W4 -67.7(10) no . . . . O62 W9 O37 W15 66.4(9) no . . . . O16 W10 O18 W15 -30.6(15) no . . . . O18 W10 O16 W8 29.3(18) no . . . . O19 W10 O16 W8 130.1(18) no . . . . O16 W10 O38 W6 -13(2) no . . . . O38 W10 O16 W8 -46(3) no . . . . O16 W10 O40 W14 85.7(10) no . . . . O40 W10 O16 W8 -127.2(18) no . . . . O19 W10 O18 W15 -134.6(15) no . . . . O18 W10 O38 W6 -87.1(10) no . . . . O38 W10 O18 W15 124.3(15) no . . . . O18 W10 O40 W14 10(2) no . . . . O40 W10 O18 W15 46(3) no . . . . O19 W10 O38 W6 171.5(10) no . . . . O19 W10 O40 W14 -169.5(9) no . . . . O38 W10 O40 W14 -68.5(10) no . . . . O40 W10 O38 W6 69.2(11) no . . . . O8 W11 O9 W8 -92.6(5) no . . . . O8 W11 O9 P1 41.1(9) no . . . . O8 W11 O9 Al2 176.5(6) no . . . . O9 W11 O8 W14 -57.2(18) no . . . . O8 W11 O13 Al2 -14.4(18) no . . . . O13 W11 O8 W14 -46(3) no . . . . O8 W11 O15 W8 89.2(9) no . . . . O15 W11 O8 W14 -129.4(18) no . . . . O56 W11 O8 W14 127.8(18) no . . . . O8 W11 O57 W2 -30.7(17) no . . . . O57 W11 O8 W14 28.3(18) no . . . . O9 W11 O13 Al2 -2.5(7) no . . . . O13 W11 O9 W8 92.9(6) no . . . . O13 W11 O9 P1 -133.4(10) no . . . . O13 W11 O9 Al2 1.9(5) no . . . . O9 W11 O15 W8 6.6(7) no . . . . O15 W11 O9 W8 -4.1(5) no . . . . O15 W11 O9 P1 129.6(10) no . . . . O15 W11 O9 Al2 -95.1(6) no . . . . O9 W11 O57 W2 51.6(17) no . . . . O57 W11 O9 W8 -176.2(5) no . . . . O57 W11 O9 P1 -42.5(9) no . . . . O57 W11 O9 Al2 92.9(6) no . . . . O13 W11 O15 W8 -63.6(9) no . . . . O15 W11 O13 Al2 68.1(8) no . . . . O56 W11 O13 Al2 172.0(8) no . . . . O13 W11 O57 W2 123.0(17) no . . . . O57 W11 O13 Al2 -87.1(8) no . . . . O56 W11 O15 W8 -167.3(9) no . . . . O15 W11 O57 W2 33(3) no . . . . O57 W11 O15 W8 25.8(18) no . . . . O56 W11 O57 W2 -133.7(17) no . . . . O30 W12 O31 Al1 169.1(9) no . . . . O30 W12 O46 W13 -168.7(10) no . . . . O30 W12 O71 W17 -134.2(19) no . . . . O30 W12 O78 W20 130(3) no . . . . O31 W12 O46 W13 -61.5(10) no . . . . O46 W12 O31 Al1 65.1(9) no . . . . O31 W12 O71 W17 119.5(19) no . . . . O71 W12 O31 Al1 -89.9(10) no . . . . O31 W12 O78 W20 -41(4) no . . . . O78 W12 O31 Al1 -20.0(19) no . . . . O46 W12 O71 W17 28(3) no . . . . O71 W12 O46 W13 30(2) no . . . . O46 W12 O78 W20 -128(3) no . . . . O78 W12 O46 W13 90.4(10) no . . . . O71 W12 O78 W20 31(3) no . . . . O78 W12 O71 W17 -33.9(19) no . . . . O28 W13 O27 Zr2 -0.1(13) no . . . . O28 W13 O27 Al1 -174.2(8) no . . . . O27 W13 O29 W19 52(4) no . . . . O29 W13 O27 Zr2 178.3(14) no . . . . O29 W13 O27 Al1 4(2) no . . . . O27 W13 O32 P2 139.5(10) no . . . . O27 W13 O32 Al1 -0.8(5) no . . . . O32 W13 O27 Zr2 175.1(13) no . . . . O32 W13 O27 Al1 1.0(7) no . . . . O27 W13 O46 W12 65.5(9) no . . . . O46 W13 O27 Zr2 101.0(12) no . . . . O46 W13 O27 Al1 -73.1(8) no . . . . O27 W13 O47 W22 -130.1(18) no . . . . O47 W13 O27 Zr2 -102.4(12) no . . . . O47 W13 O27 Al1 83.5(8) no . . . . O28 W13 O29 W19 -129(3) no . . . . O28 W13 O46 W12 163.6(9) no . . . . O28 W13 O47 W22 131.2(18) no . . . . O29 W13 O32 P2 -39.2(10) no . . . . O29 W13 O32 Al1 -179.6(7) no . . . . O32 W13 O29 W19 55(3) no . . . . O29 W13 O46 W12 -92.2(10) no . . . . O46 W13 O29 W19 130(3) no . . . . O29 W13 O47 W22 27.3(18) no . . . . O47 W13 O29 W19 -28(3) no . . . . O32 W13 O46 W12 -7.6(8) no . . . . O46 W13 O32 P2 -127.9(10) no . . . . O46 W13 O32 Al1 91.8(6) no . . . . O32 W13 O47 W22 -57.2(17) no . . . . O47 W13 O32 P2 47.2(10) no . . . . O47 W13 O32 Al1 -93.2(6) no . . . . O46 W13 O47 W22 -45(3) no . . . . O47 W13 O46 W12 -20(2) no . . . . O6 W14 O4 W2 128.3(16) no . . . . O4 W14 O8 W11 -27.7(18) no . . . . O8 W14 O4 W2 25.0(16) no . . . . O4 W14 O35 P1 45.9(10) no . . . . O35 W14 O4 W2 -57.2(15) no . . . . O4 W14 O39 W6 84.8(10) no . . . . O39 W14 O4 W2 -131.1(16) no . . . . O4 W14 O40 W10 -5(3) no . . . . O40 W14 O4 W2 -57(3) no . . . . O6 W14 O8 W11 -129.5(18) no . . . . O6 W14 O39 W6 -173.2(10) no . . . . O6 W14 O40 W10 170.4(10) no . . . . O8 W14 O35 P1 -42.6(10) no . . . . O35 W14 O8 W11 56.4(18) no . . . . O8 W14 O39 W6 3(2) no . . . . O39 W14 O8 W11 54(3) no . . . . O8 W14 O40 W10 -86.1(10) no . . . . O40 W14 O8 W11 129.3(18) no . . . . O35 W14 O39 W6 0.9(8) no . . . . O39 W14 O35 P1 136.5(11) no . . . . O35 W14 O40 W10 -4.1(8) no . . . . O40 W14 O35 P1 -133.9(11) no . . . . O39 W14 O40 W10 70.5(10) no . . . . O40 W14 O39 W6 -72.8(9) no . . . . O10 W15 O17 W8 55.1(16) no . . . . O17 W15 O10 W4 88.8(5) no . . . . O17 W15 O10 W9 179.2(5) no . . . . O17 W15 O10 P1 -38.5(9) no . . . . O10 W15 O18 W10 -54.0(15) no . . . . O18 W15 O10 W4 175.1(5) no . . . . O18 W15 O10 W9 -94.5(5) no . . . . O18 W15 O10 P1 47.8(9) no . . . . O10 W15 O20 W4 2.4(7) no . . . . O20 W15 O10 W4 -1.5(5) no . . . . O20 W15 O10 W9 88.9(5) no . . . . O20 W15 O10 P1 -128.9(9) no . . . . O10 W15 O37 W9 6.4(8) no . . . . O37 W15 O10 W4 -94.6(6) no . . . . O37 W15 O10 W9 -4.2(5) no . . . . O37 W15 O10 P1 138.0(10) no . . . . O17 W15 O18 W10 30.6(15) no . . . . O18 W15 O17 W8 -29.4(16) no . . . . O17 W15 O20 W4 -82.0(9) no . . . . O20 W15 O17 W8 128.0(16) no . . . . O17 W15 O37 W9 15(2) no . . . . O37 W15 O17 W8 47(3) no . . . . O41 W15 O17 W8 -130.9(16) no . . . . O18 W15 O20 W4 -6(2) no . . . . O20 W15 O18 W10 -46(3) no . . . . O18 W15 O37 W9 90.6(9) no . . . . O37 W15 O18 W10 -126.2(15) no . . . . O41 W15 O18 W10 132.4(15) no . . . . O20 W15 O37 W9 -66.4(9) no . . . . O37 W15 O20 W4 74.4(9) no . . . . O41 W15 O20 W4 175.7(9) no . . . . O41 W15 O37 W9 -167.3(9) no . . . . O43 W16 O48 Al1 32.4(17) no . . . . O48 W16 O43 W1 -14.1(13) no . . . . O43 W16 O52 W18 86.2(6) no . . . . O43 W16 O52 W22 177.1(6) no . . . . O43 W16 O52 P2 -48.5(9) no . . . . O52 W16 O43 W1 69.4(13) no . . . . O59 W16 O43 W1 -121.4(13) no . . . . O43 W16 O68 W18 -84.9(11) no . . . . O68 W16 O43 W1 139.6(13) no . . . . O43 W16 O69 W22 -9(2) no . . . . O69 W16 O43 W1 77.2(19) no . . . . O48 W16 O52 W18 175.7(6) no . . . . O48 W16 O52 W22 -93.4(6) no . . . . O48 W16 O52 P2 41.1(9) no . . . . O52 W16 O48 Al1 -50.8(17) no . . . . O59 W16 O48 Al1 134.0(17) no . . . . O48 W16 O68 W18 -9(2) no . . . . O68 W16 O48 Al1 -42(3) no . . . . O48 W16 O69 W22 81.7(9) no . . . . O69 W16 O48 Al1 -122.5(17) no . . . . O52 W16 O68 W18 -0.0(9) no . . . . O68 W16 O52 W18 0.0(6) no . . . . O68 W16 O52 W22 90.9(6) no . . . . O68 W16 O52 P2 -134.6(11) no . . . . O52 W16 O69 W22 -0.8(8) no . . . . O69 W16 O52 W18 -90.4(6) no . . . . O69 W16 O52 W22 0.5(5) no . . . . O69 W16 O52 P2 135.0(10) no . . . . O59 W16 O68 W18 174.6(10) no . . . . O59 W16 O69 W22 -170.3(9) no . . . . O68 W16 O69 W22 -71.3(9) no . . . . O69 W16 O68 W18 73.0(11) no . . . . O42 W17 O44 W1 0.5(5) no . . . . O42 W17 O44 W5 -90.1(6) no . . . . O42 W17 O44 P2 135.7(10) no . . . . O44 W17 O42 W1 -0.7(8) no . . . . O42 W17 O49 W20 51(3) no . . . . O49 W17 O42 W1 4(3) no . . . . O51 W17 O42 W1 -173.9(10) no . . . . O42 W17 O67 W5 69.5(10) no . . . . O67 W17 O42 W1 -74.0(10) no . . . . O42 W17 O71 W12 -121.3(19) no . . . . O71 W17 O42 W1 84.2(10) no . . . . O44 W17 O49 W20 55(2) no . . . . O49 W17 O44 W1 -177.8(6) no . . . . O49 W17 O44 W5 91.6(6) no . . . . O49 W17 O44 P2 -42.6(9) no . . . . O44 W17 O67 W5 -2.2(8) no . . . . O67 W17 O44 W1 92.0(6) no . . . . O67 W17 O44 W5 1.4(5) no . . . . O67 W17 O44 P2 -132.8(10) no . . . . O44 W17 O71 W12 -50.0(19) no . . . . O71 W17 O44 W1 -90.6(6) no . . . . O71 W17 O44 W5 178.8(6) no . . . . O71 W17 O44 P2 44.6(10) no . . . . O51 W17 O49 W20 -131(2) no . . . . O49 W17 O67 W5 -87.6(10) no . . . . O67 W17 O49 W20 128(2) no . . . . O49 W17 O71 W12 35.5(19) no . . . . O71 W17 O49 W20 -30(2) no . . . . O51 W17 O67 W5 169.4(10) no . . . . O51 W17 O71 W12 138.1(19) no . . . . O67 W17 O71 W12 -43(3) no . . . . O71 W17 O67 W5 -9(3) no . . . . O52 W18 O68 W16 0.0(9) no . . . . O68 W18 O52 W16 -0.0(6) no . . . . O68 W18 O52 W22 -90.2(7) no . . . . O68 W18 O52 P2 129.9(11) no . . . . O52 W18 O70 W5 -48.2(19) no . . . . O70 W18 O52 W16 -92.7(6) no . . . . O70 W18 O52 W22 177.2(6) no . . . . O70 W18 O52 P2 37.2(10) no . . . . O52 W18 O72 W22 -5.5(10) no . . . . O72 W18 O52 W16 93.8(7) no . . . . O72 W18 O52 W22 3.6(6) no . . . . O72 W18 O52 P2 -136.3(12) no . . . . O52 W18 O77 W21 53.4(18) no . . . . O77 W18 O52 W16 -177.5(7) no . . . . O77 W18 O52 W22 92.3(7) no . . . . O77 W18 O52 P2 -47.6(11) no . . . . O68 W18 O70 W5 -121.3(19) no . . . . O70 W18 O68 W16 85.5(11) no . . . . O68 W18 O72 W22 67.4(12) no . . . . O72 W18 O68 W16 -71.2(11) no . . . . O75 W18 O68 W16 -171.3(11) no . . . . O68 W18 O77 W21 47(3) no . . . . O77 W18 O68 W16 6(3) no . . . . O70 W18 O72 W22 -22(3) no . . . . O72 W18 O70 W5 -33(3) no . . . . O75 W18 O70 W5 136.4(19) no . . . . O70 W18 O77 W21 -33.2(19) no . . . . O77 W18 O70 W5 36.3(19) no . . . . O75 W18 O72 W22 169.0(12) no . . . . O72 W18 O77 W21 125.1(19) no . . . . O77 W18 O72 W22 -90.4(12) no . . . . O75 W18 O77 W21 -135.1(19) no . . . . O29 W19 O45 W20 -94.0(7) no . . . . O29 W19 O45 W21 177.2(7) no . . . . O29 W19 O45 P2 46.2(11) no . . . . O45 W19 O29 W13 -57(3) no . . . . O29 W19 O50 W20 81.2(12) no . . . . O50 W19 O29 W13 -129(3) no . . . . O29 W19 O64 W22 -25(3) no . . . . O64 W19 O29 W13 26(3) no . . . . O29 W19 O74 W21 -10(3) no . . . . O74 W19 O29 W13 -49(4) no . . . . O76 W19 O29 W13 129(3) no . . . . O45 W19 O50 W20 0.9(10) no . . . . O50 W19 O45 W20 -0.6(7) no . . . . O50 W19 O45 W21 -89.4(7) no . . . . O50 W19 O45 P2 139.6(13) no . . . . O45 W19 O64 W22 56(3) no . . . . O64 W19 O45 W20 -178.9(7) no . . . . O64 W19 O45 W21 92.3(7) no . . . . O64 W19 O45 P2 -38.7(12) no . . . . O45 W19 O74 W21 -1.4(11) no . . . . O74 W19 O45 W20 89.7(7) no . . . . O74 W19 O45 W21 0.9(7) no . . . . O74 W19 O45 P2 -130.1(13) no . . . . O50 W19 O64 W22 52(4) no . . . . O64 W19 O50 W20 5(3) no . . . . O50 W19 O74 W21 71.3(13) no . . . . O74 W19 O50 W20 -73.4(12) no . . . . O76 W19 O50 W20 -174.9(12) no . . . . O64 W19 O74 W21 -83.9(13) no . . . . O74 W19 O64 W22 130(3) no . . . . O76 W19 O64 W22 -128(3) no . . . . O76 W19 O74 W21 171.7(12) no . . . . O45 W20 O49 W17 -54(2) no . . . . O49 W20 O45 W19 -177.6(7) no . . . . O49 W20 O45 W21 -89.7(7) no . . . . O49 W20 O45 P2 42.7(11) no . . . . O45 W20 O50 W19 -0.9(10) no . . . . O50 W20 O45 W19 0.6(6) no . . . . O50 W20 O45 W21 88.5(7) no . . . . O50 W20 O45 P2 -139.2(13) no . . . . O45 W20 O65 W21 1.3(12) no . . . . O65 W20 O45 W19 -88.7(8) no . . . . O65 W20 O45 W21 -0.8(7) no . . . . O65 W20 O45 P2 131.6(13) no . . . . O45 W20 O78 W12 56(3) no . . . . O78 W20 O45 W19 94.7(7) no . . . . O78 W20 O45 W21 -177.4(7) no . . . . O78 W20 O45 P2 -45.1(11) no . . . . O49 W20 O50 W19 4(3) no . . . . O50 W20 O49 W17 -59(3) no . . . . O49 W20 O65 W21 87.0(14) no . . . . O65 W20 O49 W17 -127(2) no . . . . O49 W20 O78 W12 -30(3) no . . . . O78 W20 O49 W17 28(2) no . . . . O79 W20 O49 W17 132(2) no . . . . O50 W20 O65 W21 -71.2(14) no . . . . O65 W20 O50 W19 72.5(12) no . . . . O50 W20 O78 W12 127(3) no . . . . O78 W20 O50 W19 -82.4(12) no . . . . O79 W20 O50 W19 172.8(12) no . . . . O65 W20 O78 W12 48(4) no . . . . O78 W20 O65 W21 9(3) no . . . . O79 W20 O65 W21 -172.9(15) no . . . . O79 W20 O78 W12 -130(3) no . . . . O45 W21 O65 W20 -1.3(12) no . . . . O65 W21 O45 W19 90.1(8) no . . . . O65 W21 O45 W20 0.8(8) no . . . . O65 W21 O45 P2 -135.4(13) no . . . . O45 W21 O66 W5 59(2) no . . . . O66 W21 O45 W19 -179.0(7) no . . . . O66 W21 O45 W20 91.8(7) no . . . . O66 W21 O45 P2 -44.4(11) no . . . . O45 W21 O74 W19 1.4(10) no . . . . O74 W21 O45 W19 -0.9(7) no . . . . O74 W21 O45 W20 -90.2(7) no . . . . O74 W21 O45 P2 133.6(13) no . . . . O45 W21 O77 W18 -52.3(19) no . . . . O77 W21 O45 W19 -91.5(7) no . . . . O77 W21 O45 W20 179.3(7) no . . . . O77 W21 O45 P2 43.1(11) no . . . . O65 W21 O66 W5 130(2) no . . . . O66 W21 O65 W20 -85.0(14) no . . . . O65 W21 O74 W19 -70.2(13) no . . . . O74 W21 O65 W20 71.6(14) no . . . . O65 W21 O77 W18 -49(4) no . . . . O77 W21 O65 W20 -5(4) no . . . . O80 W21 O65 W20 173.9(14) no . . . . O66 W21 O74 W19 6(3) no . . . . O74 W21 O66 W5 55(4) no . . . . O66 W21 O77 W18 31.5(19) no . . . . O77 W21 O66 W5 -27(2) no . . . . O80 W21 O66 W5 -128(2) no . . . . O74 W21 O77 W18 -124.6(19) no . . . . O77 W21 O74 W19 87.4(13) no . . . . O80 W21 O74 W19 -170.7(13) no . . . . O80 W21 O77 W18 132.3(19) no . . . . O47 W22 O52 W16 89.2(6) no . . . . O47 W22 O52 W18 -179.9(6) no . . . . O47 W22 O52 P2 -40.2(10) no . . . . O52 W22 O47 W13 55.9(18) no . . . . O47 W22 O64 W19 26(3) no . . . . O64 W22 O47 W13 -26.6(18) no . . . . O47 W22 O69 W16 -83.0(9) no . . . . O69 W22 O47 W13 129.4(18) no . . . . O47 W22 O72 W18 14(3) no . . . . O72 W22 O47 W13 48(3) no . . . . O73 W22 O47 W13 -129.3(18) no . . . . O52 W22 O64 W19 -58(3) no . . . . O64 W22 O52 W16 174.0(7) no . . . . O64 W22 O52 W18 -95.2(7) no . . . . O64 W22 O52 P2 44.5(10) no . . . . O52 W22 O69 W16 0.8(8) no . . . . O69 W22 O52 W16 -0.6(5) no . . . . O69 W22 O52 W18 90.3(6) no . . . . O69 W22 O52 P2 -130.0(11) no . . . . O52 W22 O72 W18 5.5(10) no . . . . O72 W22 O52 W16 -94.5(7) no . . . . O72 W22 O52 W18 -3.6(6) no . . . . O72 W22 O52 P2 136.1(12) no . . . . O64 W22 O69 W16 -12(2) no . . . . O69 W22 O64 W19 -46(4) no . . . . O64 W22 O72 W18 87.3(12) no . . . . O72 W22 O64 W19 -130(3) no . . . . O73 W22 O64 W19 127(3) no . . . . O69 W22 O72 W18 -67.4(11) no . . . . O72 W22 O69 W16 72.3(10) no . . . . O73 W22 O69 W16 174.7(10) no . . . . O73 W22 O72 W18 -168.9(12) no . . . . Al2 Zr1 O14 W8 -172.6(16) no . . . . Al2 Zr1 O14 Al2 0.00(18) no . . . . O14 Zr1 Al2 O9 5.0(6) no . . . . O14 Zr1 Al2 O11 -177.9(9) no . . . . O14 Zr1 Al2 O13 84.4(6) no . . . . O14 Zr1 Al2 O14 0.0(6) no . . . . O14 Zr1 Al2 O23 176.9(7) no . . . . O14 Zr1 Al2 O58 -87.7(6) no . . . . Al2 Zr1 O23 Al2 -0.0(2) no . . . . O23 Zr1 Al2 O9 -171.9(8) no . . . . O23 Zr1 Al2 O11 5.2(7) no . . . . O23 Zr1 Al2 O13 -92.5(7) no . . . . O23 Zr1 Al2 O14 -176.9(8) no . . . . O23 Zr1 Al2 O23 0.0(7) no . . . . O23 Zr1 Al2 O58 95.4(7) no . . . . Al2 Zr1 O24 W1 -30(3) no . . . . O24 Zr1 Al2 O9 -173.6(5) no . . . . O24 Zr1 Al2 O11 3.5(7) no . . . . O24 Zr1 Al2 O13 -94.2(5) no . . . . O24 Zr1 Al2 O14 -178.6(5) no . . . . O24 Zr1 Al2 O23 -1.7(5) no . . . . O24 Zr1 Al2 O58 93.7(5) no . . . . Al2 Zr1 C1 C2 -77.5(9) no . . . . Al2 Zr1 C1 C5 166.1(9) no . . . . C1 Zr1 Al2 O9 102.4(6) no . . . . C1 Zr1 Al2 O11 -80.5(8) no . . . . C1 Zr1 Al2 O13 -178.2(6) no . . . . C1 Zr1 Al2 O14 97.3(6) no . . . . C1 Zr1 Al2 O23 -85.7(6) no . . . . C1 Zr1 Al2 O58 9.7(6) no . . . . Al2 Zr1 C2 C1 100.9(9) no . . . . Al2 Zr1 C2 C3 -144.7(9) no . . . . C2 Zr1 Al2 O9 70.9(6) no . . . . C2 Zr1 Al2 O11 -112.0(7) no . . . . C2 Zr1 Al2 O13 150.3(6) no . . . . C2 Zr1 Al2 O14 65.9(6) no . . . . C2 Zr1 Al2 O23 -117.1(6) no . . . . C2 Zr1 Al2 O58 -21.8(6) no . . . . Al2 Zr1 C3 C2 37.7(11) no . . . . Al2 Zr1 C3 C4 151.7(7) no . . . . C3 Zr1 Al2 O9 51.7(7) no . . . . C3 Zr1 Al2 O11 -131.2(8) no . . . . C3 Zr1 Al2 O13 131.1(7) no . . . . C3 Zr1 Al2 O14 46.7(7) no . . . . C3 Zr1 Al2 O23 -136.4(7) no . . . . C3 Zr1 Al2 O58 -41.0(7) no . . . . Al2 Zr1 C4 C3 -41.2(15) no . . . . Al2 Zr1 C4 C5 76.0(12) no . . . . C4 Zr1 Al2 O9 74.1(9) no . . . . C4 Zr1 Al2 O11 -108.8(10) no . . . . C4 Zr1 Al2 O13 153.5(9) no . . . . C4 Zr1 Al2 O14 69.1(9) no . . . . C4 Zr1 Al2 O23 -114.0(9) no . . . . C4 Zr1 Al2 O58 -18.6(9) no . . . . Al2 Zr1 C5 C1 -16.6(13) no . . . . Al2 Zr1 C5 C4 -128.8(8) no . . . . C5 Zr1 Al2 O9 111.4(8) no . . . . C5 Zr1 Al2 O11 -71.5(9) no . . . . C5 Zr1 Al2 O13 -169.2(7) no . . . . C5 Zr1 Al2 O14 106.4(7) no . . . . C5 Zr1 Al2 O23 -76.7(7) no . . . . C5 Zr1 Al2 O58 18.7(8) no . . . . Al2 Zr1 C6 C7 11.0(17) no . . . . Al2 Zr1 C6 C10 -104.6(10) no . . . . C6 Zr1 Al2 O9 -47.4(10) no . . . . C6 Zr1 Al2 O11 129.7(10) no . . . . C6 Zr1 Al2 O13 32.0(10) no . . . . C6 Zr1 Al2 O14 -52.4(9) no . . . . C6 Zr1 Al2 O23 124.5(9) no . . . . C6 Zr1 Al2 O58 -140.1(9) no . . . . Al2 Zr1 C7 C6 -172.1(9) no . . . . Al2 Zr1 C7 C8 -54.6(11) no . . . . C7 Zr1 Al2 O9 -41.7(7) no . . . . C7 Zr1 Al2 O11 135.4(8) no . . . . C7 Zr1 Al2 O13 37.7(7) no . . . . C7 Zr1 Al2 O14 -46.7(7) no . . . . C7 Zr1 Al2 O23 130.3(7) no . . . . C7 Zr1 Al2 O58 -134.4(7) no . . . . Al2 Zr1 C8 C7 128.9(9) no . . . . Al2 Zr1 C8 C9 -121.9(10) no . . . . C8 Zr1 Al2 O9 -68.1(7) no . . . . C8 Zr1 Al2 O11 109.0(8) no . . . . C8 Zr1 Al2 O13 11.3(7) no . . . . C8 Zr1 Al2 O14 -73.1(6) no . . . . C8 Zr1 Al2 O23 103.8(7) no . . . . C8 Zr1 Al2 O58 -160.8(7) no . . . . Al2 Zr1 C9 C8 61.1(11) no . . . . Al2 Zr1 C9 C10 175.9(8) no . . . . C9 Zr1 Al2 O9 -97.0(7) no . . . . C9 Zr1 Al2 O11 80.1(8) no . . . . C9 Zr1 Al2 O13 -17.6(7) no . . . . C9 Zr1 Al2 O14 -102.0(6) no . . . . C9 Zr1 Al2 O23 74.9(7) no . . . . C9 Zr1 Al2 O58 170.3(7) no . . . . Al2 Zr1 C10 C6 109.9(9) no . . . . Al2 Zr1 C10 C9 -5.7(16) no . . . . C10 Zr1 Al2 O9 -94.0(9) no . . . . C10 Zr1 Al2 O11 83.1(10) no . . . . C10 Zr1 Al2 O13 -14.6(9) no . . . . C10 Zr1 Al2 O14 -99.0(9) no . . . . C10 Zr1 Al2 O23 77.9(9) no . . . . C10 Zr1 Al2 O58 173.3(9) no . . . . O14 Zr1 O23 Al2 -1.9(6) no . . . . O23 Zr1 O14 W8 -170.8(13) no . . . . O23 Zr1 O14 Al2 1.8(5) no . . . . O14 Zr1 O24 W1 -31(3) no . . . . O24 Zr1 O14 W8 -170.4(9) no . . . . O24 Zr1 O14 Al2 2.2(11) no . . . . O14 Zr1 C1 C2 -41.8(10) no . . . . O14 Zr1 C1 C5 -158.2(9) no . . . . C1 Zr1 O14 W8 103.0(12) no . . . . C1 Zr1 O14 Al2 -84.4(8) no . . . . O14 Zr1 C2 C1 135.4(11) no . . . . O14 Zr1 C2 C3 -110.2(10) no . . . . C2 Zr1 O14 W8 81.1(12) no . . . . C2 Zr1 O14 Al2 -106.4(8) no . . . . O14 Zr1 C3 C2 63.1(9) no . . . . O14 Zr1 C3 C4 177.1(10) no . . . . C3 Zr1 O14 W8 50.8(12) no . . . . C3 Zr1 O14 Al2 -136.6(8) no . . . . O14 Zr1 C4 C3 -3.3(13) no . . . . O14 Zr1 C4 C5 114.0(9) no . . . . C4 Zr1 O14 W8 52.5(14) no . . . . C4 Zr1 O14 Al2 -134.9(8) no . . . . O14 Zr1 C5 C1 27.0(13) no . . . . O14 Zr1 C5 C4 -85.2(12) no . . . . C5 Zr1 O14 W8 88.5(13) no . . . . C5 Zr1 O14 Al2 -98.9(9) no . . . . O14 Zr1 C6 C7 -18.7(13) no . . . . O14 Zr1 C6 C10 -134.4(9) no . . . . C6 Zr1 O14 W8 -27.8(14) no . . . . C6 Zr1 O14 Al2 144.8(8) no . . . . O14 Zr1 C7 C6 162.4(12) no . . . . O14 Zr1 C7 C8 -80.1(10) no . . . . C7 Zr1 O14 W8 -37.1(12) no . . . . C7 Zr1 O14 Al2 135.5(8) no . . . . O14 Zr1 C8 C7 93.9(10) no . . . . O14 Zr1 C8 C9 -157.0(11) no . . . . C8 Zr1 O14 W8 -70.5(13) no . . . . C8 Zr1 O14 Al2 102.1(8) no . . . . O14 Zr1 C9 C8 23.8(12) no . . . . O14 Zr1 C9 C10 138.6(9) no . . . . C9 Zr1 O14 W8 -83.6(13) no . . . . C9 Zr1 O14 Al2 89.0(8) no . . . . O14 Zr1 C10 C6 60.9(13) no . . . . O14 Zr1 C10 C9 -54.7(14) no . . . . C10 Zr1 O14 W8 -57.3(15) no . . . . C10 Zr1 O14 Al2 115.3(9) no . . . . O23 Zr1 O24 W1 -31(3) no . . . . O24 Zr1 O23 Al2 178.3(8) no . . . . O23 Zr1 C1 C2 -110.5(10) no . . . . O23 Zr1 C1 C5 133.2(10) no . . . . C1 Zr1 O23 Al2 93.9(8) no . . . . O23 Zr1 C2 C1 71.5(10) no . . . . O23 Zr1 C2 C3 -174.2(9) no . . . . C2 Zr1 O23 Al2 63.7(8) no . . . . O23 Zr1 C3 C2 7.7(15) no . . . . O23 Zr1 C3 C4 121.7(9) no . . . . C3 Zr1 O23 Al2 59.5(11) no . . . . O23 Zr1 C4 C3 -92.3(12) no . . . . O23 Zr1 C4 C5 24.9(16) no . . . . C4 Zr1 O23 Al2 105.6(10) no . . . . O23 Zr1 C5 C1 -51.1(11) no . . . . O23 Zr1 C5 C4 -163.3(8) no . . . . C5 Zr1 O23 Al2 119.2(8) no . . . . O23 Zr1 C6 C7 63.4(17) no . . . . O23 Zr1 C6 C10 -52.3(17) no . . . . C6 Zr1 O23 Al2 -97.5(12) no . . . . O23 Zr1 C7 C6 -141.1(9) no . . . . O23 Zr1 C7 C8 -23.6(15) no . . . . C7 Zr1 O23 Al2 -64.1(11) no . . . . O23 Zr1 C8 C7 161.0(9) no . . . . O23 Zr1 C8 C9 -89.8(10) no . . . . C8 Zr1 O23 Al2 -76.8(8) no . . . . O23 Zr1 C9 C8 93.0(10) no . . . . O23 Zr1 C9 C10 -152.2(10) no . . . . C9 Zr1 O23 Al2 -110.4(8) no . . . . O23 Zr1 C10 C6 148.4(8) no . . . . O23 Zr1 C10 C9 32.9(13) no . . . . C10 Zr1 O23 Al2 -126.7(8) no . . . . O24 Zr1 C1 C2 176.4(11) no . . . . O24 Zr1 C1 C5 60.0(9) no . . . . C1 Zr1 O24 W1 59(3) no . . . . O24 Zr1 C2 C1 -4.0(12) no . . . . O24 Zr1 C2 C3 110.4(9) no . . . . C2 Zr1 O24 W1 61(3) no . . . . O24 Zr1 C3 C2 -88.1(11) no . . . . O24 Zr1 C3 C4 25.9(13) no . . . . C3 Zr1 O24 W1 98(3) no . . . . O24 Zr1 C4 C3 -158.4(10) no . . . . O24 Zr1 C4 C5 -41.2(10) no . . . . C4 Zr1 O24 W1 111(3) no . . . . O24 Zr1 C5 C1 -112.6(11) no . . . . O24 Zr1 C5 C4 135.2(12) no . . . . C5 Zr1 O24 W1 90(3) no . . . . O24 Zr1 C6 C7 138.9(11) no . . . . O24 Zr1 C6 C10 23.2(11) no . . . . C6 Zr1 O24 W1 -176(3) no . . . . O24 Zr1 C7 C6 -49.6(14) no . . . . O24 Zr1 C7 C8 68.0(13) no . . . . C7 Zr1 O24 W1 -153(3) no . . . . O24 Zr1 C8 C7 -125.2(9) no . . . . O24 Zr1 C8 C9 -16.0(12) no . . . . C8 Zr1 O24 W1 -121(3) no . . . . O24 Zr1 C9 C8 163.9(12) no . . . . O24 Zr1 C9 C10 -81.3(10) no . . . . C9 Zr1 O24 W1 -130(3) no . . . . O24 Zr1 C10 C6 -155.9(12) no . . . . O24 Zr1 C10 C9 88.6(11) no . . . . C10 Zr1 O24 W1 -163(3) no . . . . C1 Zr1 C2 C1 -0.0(11) no . . . . C1 Zr1 C2 C3 114.4(18) no . . . . C2 Zr1 C1 C2 -0.0(10) no . . . . C2 Zr1 C1 C5 -116.3(18) no . . . . C1 Zr1 C3 C2 -37.2(10) no . . . . C1 Zr1 C3 C4 76.8(12) no . . . . C3 Zr1 C1 C2 37.5(10) no . . . . C3 Zr1 C1 C5 -78.9(11) no . . . . C1 Zr1 C4 C3 -77.6(12) no . . . . C1 Zr1 C4 C5 39.6(10) no . . . . C4 Zr1 C1 C2 78.8(12) no . . . . C4 Zr1 C1 C5 -37.5(9) no . . . . C1 Zr1 C5 C1 0.0(11) no . . . . C1 Zr1 C5 C4 -112.2(18) no . . . . C5 Zr1 C1 C2 116.3(19) no . . . . C5 Zr1 C1 C5 0.0(11) no . . . . C1 Zr1 C6 C7 -130.7(11) no . . . . C1 Zr1 C6 C10 113.6(11) no . . . . C6 Zr1 C1 C2 77.4(13) no . . . . C6 Zr1 C1 C5 -38.9(14) no . . . . C1 Zr1 C7 C6 74.7(17) no . . . . C1 Zr1 C7 C8 -167.8(9) no . . . . C7 Zr1 C1 C2 41.2(18) no . . . . C7 Zr1 C1 C5 -75.1(16) no . . . . C1 Zr1 C9 C8 -172.5(15) no . . . . C1 Zr1 C9 C10 -58(3) no . . . . C9 Zr1 C1 C2 153.7(17) no . . . . C9 Zr1 C1 C5 37(3) no . . . . C1 Zr1 C10 C6 -92.3(13) no . . . . C1 Zr1 C10 C9 152.1(10) no . . . . C10 Zr1 C1 C2 117.9(11) no . . . . C10 Zr1 C1 C5 1.5(16) no . . . . C2 Zr1 C3 C2 0.0(10) no . . . . C2 Zr1 C3 C4 114.0(18) no . . . . C3 Zr1 C2 C1 -114.4(18) no . . . . C3 Zr1 C2 C3 -0.0(11) no . . . . C2 Zr1 C4 C3 -37.3(9) no . . . . C2 Zr1 C4 C5 79.9(12) no . . . . C4 Zr1 C2 C1 -76.4(11) no . . . . C4 Zr1 C2 C3 37.9(9) no . . . . C2 Zr1 C5 C1 35.7(9) no . . . . C2 Zr1 C5 C4 -76.5(12) no . . . . C5 Zr1 C2 C1 -37.1(9) no . . . . C5 Zr1 C2 C3 77.2(11) no . . . . C2 Zr1 C6 C7 -96.2(12) no . . . . C2 Zr1 C6 C10 148.1(10) no . . . . C6 Zr1 C2 C1 -120.1(10) no . . . . C6 Zr1 C2 C3 -5.7(13) no . . . . C2 Zr1 C7 C6 97.1(12) no . . . . C2 Zr1 C7 C8 -145.4(10) no . . . . C7 Zr1 C2 C1 -152.7(10) no . . . . C7 Zr1 C2 C3 -38.3(13) no . . . . C2 Zr1 C8 C7 51.4(17) no . . . . C2 Zr1 C8 C9 160.5(9) no . . . . C8 Zr1 C2 C1 179.6(10) no . . . . C8 Zr1 C2 C3 -66.0(15) no . . . . C2 Zr1 C10 C6 -47.1(16) no . . . . C2 Zr1 C10 C9 -162.7(9) no . . . . C10 Zr1 C2 C1 -95.1(13) no . . . . C10 Zr1 C2 C3 19.3(17) no . . . . C3 Zr1 C4 C3 0.0(11) no . . . . C3 Zr1 C4 C5 117.2(19) no . . . . C4 Zr1 C3 C2 -114.0(19) no . . . . C4 Zr1 C3 C4 0.0(11) no . . . . C3 Zr1 C5 C1 75.7(11) no . . . . C3 Zr1 C5 C4 -36.5(10) no . . . . C5 Zr1 C3 C2 -78.8(12) no . . . . C5 Zr1 C3 C4 35.1(10) no . . . . C3 Zr1 C6 C7 -99.3(12) no . . . . C3 Zr1 C6 C10 145.0(12) no . . . . C6 Zr1 C3 C2 174.7(12) no . . . . C6 Zr1 C3 C4 -71.3(11) no . . . . C3 Zr1 C7 C6 77.7(12) no . . . . C3 Zr1 C7 C8 -164.8(11) no . . . . C7 Zr1 C3 C2 145.3(11) no . . . . C7 Zr1 C3 C4 -100.8(11) no . . . . C3 Zr1 C8 C7 17.4(14) no . . . . C3 Zr1 C8 C9 126.6(10) no . . . . C8 Zr1 C3 C2 135.8(10) no . . . . C8 Zr1 C3 C4 -110.2(11) no . . . . C3 Zr1 C9 C8 -76.5(15) no . . . . C3 Zr1 C9 C10 38.3(16) no . . . . C9 Zr1 C3 C2 173.6(9) no . . . . C9 Zr1 C3 C4 -72.4(14) no . . . . C3 Zr1 C10 C6 -36.5(12) no . . . . C3 Zr1 C10 C9 -152.0(10) no . . . . C10 Zr1 C3 C2 -166.8(10) no . . . . C10 Zr1 C3 C4 -52.8(12) no . . . . C4 Zr1 C5 C1 112.2(18) no . . . . C4 Zr1 C5 C4 0.0(11) no . . . . C5 Zr1 C4 C3 -117.2(19) no . . . . C5 Zr1 C4 C5 0.0(11) no . . . . C4 Zr1 C6 C7 -131.8(13) no . . . . C4 Zr1 C6 C10 112.5(12) no . . . . C6 Zr1 C4 C3 101.2(12) no . . . . C6 Zr1 C4 C5 -141.6(12) no . . . . C4 Zr1 C7 C6 45.4(12) no . . . . C4 Zr1 C7 C8 163.0(11) no . . . . C7 Zr1 C4 C3 79.4(11) no . . . . C7 Zr1 C4 C5 -163.4(11) no . . . . C4 Zr1 C8 C7 -20.8(15) no . . . . C4 Zr1 C8 C9 88.4(12) no . . . . C8 Zr1 C4 C3 90.6(12) no . . . . C8 Zr1 C4 C5 -152.2(10) no . . . . C4 Zr1 C9 C8 -112.1(11) no . . . . C4 Zr1 C9 C10 2.7(14) no . . . . C9 Zr1 C4 C3 129.0(10) no . . . . C9 Zr1 C4 C5 -113.7(11) no . . . . C4 Zr1 C10 C6 -62.1(11) no . . . . C4 Zr1 C10 C9 -177.6(12) no . . . . C10 Zr1 C4 C3 130.4(11) no . . . . C10 Zr1 C4 C5 -112.4(11) no . . . . C5 Zr1 C6 C7 -151.1(12) no . . . . C5 Zr1 C6 C10 93.2(11) no . . . . C6 Zr1 C5 C1 149.0(10) no . . . . C6 Zr1 C5 C4 36.8(12) no . . . . C5 Zr1 C7 C6 35.1(16) no . . . . C5 Zr1 C7 C8 152.6(10) no . . . . C7 Zr1 C5 C1 132.2(10) no . . . . C7 Zr1 C5 C4 20.0(15) no . . . . C5 Zr1 C8 C7 -50(2) no . . . . C5 Zr1 C8 C9 59(2) no . . . . C8 Zr1 C5 C1 162.4(13) no . . . . C8 Zr1 C5 C4 50(2) no . . . . C5 Zr1 C9 C8 -148.3(10) no . . . . C5 Zr1 C9 C10 -33.5(15) no . . . . C9 Zr1 C5 C1 -162.1(9) no . . . . C9 Zr1 C5 C4 85.7(13) no . . . . C5 Zr1 C10 C6 -91.5(11) no . . . . C5 Zr1 C10 C9 153.0(11) no . . . . C10 Zr1 C5 C1 -178.9(10) no . . . . C10 Zr1 C5 C4 69.0(12) no . . . . C6 Zr1 C7 C6 0.0(12) no . . . . C6 Zr1 C7 C8 118(2) no . . . . C7 Zr1 C6 C7 0.0(13) no . . . . C7 Zr1 C6 C10 -116(2) no . . . . C6 Zr1 C8 C7 -33.5(10) no . . . . C6 Zr1 C8 C9 75.6(12) no . . . . C8 Zr1 C6 C7 37.3(11) no . . . . C8 Zr1 C6 C10 -78.4(12) no . . . . C6 Zr1 C9 C8 -77.9(12) no . . . . C6 Zr1 C9 C10 36.9(10) no . . . . C9 Zr1 C6 C7 79.7(13) no . . . . C9 Zr1 C6 C10 -36.0(10) no . . . . C6 Zr1 C10 C6 0.0(11) no . . . . C6 Zr1 C10 C9 -115.5(19) no . . . . C10 Zr1 C6 C7 116(2) no . . . . C10 Zr1 C6 C10 -0.0(11) no . . . . C7 Zr1 C8 C7 0.0(12) no . . . . C7 Zr1 C8 C9 109.2(19) no . . . . C8 Zr1 C7 C6 -118(2) no . . . . C8 Zr1 C7 C8 0.0(11) no . . . . C7 Zr1 C9 C8 -40.1(10) no . . . . C7 Zr1 C9 C10 74.7(13) no . . . . C9 Zr1 C7 C6 -76.9(13) no . . . . C9 Zr1 C7 C8 40.6(10) no . . . . C7 Zr1 C10 C6 35.0(10) no . . . . C7 Zr1 C10 C9 -80.5(13) no . . . . C10 Zr1 C7 C6 -37.4(11) no . . . . C10 Zr1 C7 C8 80.1(13) no . . . . C8 Zr1 C9 C8 0.0(12) no . . . . C8 Zr1 C9 C10 115(2) no . . . . C9 Zr1 C8 C7 -109.2(19) no . . . . C9 Zr1 C8 C9 0.0(12) no . . . . C8 Zr1 C10 C6 77.0(12) no . . . . C8 Zr1 C10 C9 -38.5(10) no . . . . C10 Zr1 C8 C7 -73.5(12) no . . . . C10 Zr1 C8 C9 35.6(10) no . . . . C9 Zr1 C10 C6 115.5(19) no . . . . C9 Zr1 C10 C9 -0.0(11) no . . . . C10 Zr1 C9 C8 -115(2) no . . . . C10 Zr1 C9 C10 -0.0(11) no . . . . O22 Zr2 Al1 O25 -1.0(7) no . . . . O22 Zr2 Al1 O26 -2.1(5) no . . . . O22 Zr2 Al1 O27 178.3(4) no . . . . O22 Zr2 Al1 O31 -95.8(5) no . . . . O22 Zr2 Al1 O32 -178.7(5) no . . . . O22 Zr2 Al1 O48 90.3(5) no . . . . Al1 Zr2 O26 Al1 0.0(2) no . . . . O26 Zr2 Al1 O25 1.1(7) no . . . . O26 Zr2 Al1 O26 0.0(6) no . . . . O26 Zr2 Al1 O27 -179.6(7) no . . . . O26 Zr2 Al1 O31 -93.6(7) no . . . . O26 Zr2 Al1 O32 -176.5(8) no . . . . O26 Zr2 Al1 O48 92.5(7) no . . . . Al1 Zr2 O27 W13 -174.6(16) no . . . . Al1 Zr2 O27 Al1 -0.00(19) no . . . . O27 Zr2 Al1 O25 -179.3(9) no . . . . O27 Zr2 Al1 O26 179.6(7) no . . . . O27 Zr2 Al1 O27 0.0(6) no . . . . O27 Zr2 Al1 O31 86.0(7) no . . . . O27 Zr2 Al1 O32 3.1(6) no . . . . O27 Zr2 Al1 O48 -88.0(7) no . . . . Al1 Zr2 C11 C12 -82.4(8) no . . . . Al1 Zr2 C11 C15 162.4(8) no . . . . C11 Zr2 Al1 O25 121.7(7) no . . . . C11 Zr2 Al1 O26 120.6(5) no . . . . C11 Zr2 Al1 O27 -59.0(5) no . . . . C11 Zr2 Al1 O31 27.0(6) no . . . . C11 Zr2 Al1 O32 -55.9(6) no . . . . C11 Zr2 Al1 O48 -146.9(6) no . . . . Al1 Zr2 C12 C11 97.0(8) no . . . . Al1 Zr2 C12 C13 -142.8(8) no . . . . C12 Zr2 Al1 O25 91.7(7) no . . . . C12 Zr2 Al1 O26 90.6(5) no . . . . C12 Zr2 Al1 O27 -89.0(5) no . . . . C12 Zr2 Al1 O31 -3.0(6) no . . . . C12 Zr2 Al1 O32 -85.9(6) no . . . . C12 Zr2 Al1 O48 -176.9(6) no . . . . Al1 Zr2 C13 C12 40.7(10) no . . . . Al1 Zr2 C13 C14 151.8(6) no . . . . C13 Zr2 Al1 O25 71.4(7) no . . . . C13 Zr2 Al1 O26 70.3(6) no . . . . C13 Zr2 Al1 O27 -109.3(6) no . . . . C13 Zr2 Al1 O31 -23.3(6) no . . . . C13 Zr2 Al1 O32 -106.2(6) no . . . . C13 Zr2 Al1 O48 162.8(6) no . . . . Al1 Zr2 C14 C13 -42.9(13) no . . . . Al1 Zr2 C14 C15 70.2(12) no . . . . C14 Zr2 Al1 O25 95.4(10) no . . . . C14 Zr2 Al1 O26 94.3(9) no . . . . C14 Zr2 Al1 O27 -85.3(9) no . . . . C14 Zr2 Al1 O31 0.7(9) no . . . . C14 Zr2 Al1 O32 -82.2(9) no . . . . C14 Zr2 Al1 O48 -173.2(8) no . . . . Al1 Zr2 C15 C11 -20.8(12) no . . . . Al1 Zr2 C15 C14 -134.9(7) no . . . . C15 Zr2 Al1 O25 132.6(8) no . . . . C15 Zr2 Al1 O26 131.5(7) no . . . . C15 Zr2 Al1 O27 -48.1(7) no . . . . C15 Zr2 Al1 O31 37.9(7) no . . . . C15 Zr2 Al1 O32 -45.0(8) no . . . . C15 Zr2 Al1 O48 -136.0(7) no . . . . Al1 Zr2 C16 C17 -8.1(12) no . . . . Al1 Zr2 C16 C20 -117.1(9) no . . . . C16 Zr2 Al1 O25 -78.4(9) no . . . . C16 Zr2 Al1 O26 -79.5(7) no . . . . C16 Zr2 Al1 O27 101.0(7) no . . . . C16 Zr2 Al1 O31 -173.1(7) no . . . . C16 Zr2 Al1 O32 104.0(7) no . . . . C16 Zr2 Al1 O48 13.0(7) no . . . . Al1 Zr2 C17 C16 173.7(8) no . . . . Al1 Zr2 C17 C18 -65.8(11) no . . . . C17 Zr2 Al1 O25 -82.9(7) no . . . . C17 Zr2 Al1 O26 -84.0(6) no . . . . C17 Zr2 Al1 O27 96.5(6) no . . . . C17 Zr2 Al1 O31 -177.6(6) no . . . . C17 Zr2 Al1 O32 99.5(6) no . . . . C17 Zr2 Al1 O48 8.5(6) no . . . . Al1 Zr2 C18 C17 113.8(10) no . . . . Al1 Zr2 C18 C19 -130.9(8) no . . . . C18 Zr2 Al1 O25 -109.5(7) no . . . . C18 Zr2 Al1 O26 -110.6(6) no . . . . C18 Zr2 Al1 O27 69.8(6) no . . . . C18 Zr2 Al1 O31 155.8(6) no . . . . C18 Zr2 Al1 O32 72.9(6) no . . . . C18 Zr2 Al1 O48 -18.1(6) no . . . . Al1 Zr2 C19 C18 50.8(9) no . . . . Al1 Zr2 C19 C20 163.0(7) no . . . . C19 Zr2 Al1 O25 -134.2(7) no . . . . C19 Zr2 Al1 O26 -135.3(6) no . . . . C19 Zr2 Al1 O27 45.1(6) no . . . . C19 Zr2 Al1 O31 131.1(6) no . . . . C19 Zr2 Al1 O32 48.2(7) no . . . . C19 Zr2 Al1 O48 -42.9(6) no . . . . Al1 Zr2 C20 C16 92.2(10) no . . . . Al1 Zr2 C20 C19 -24.1(14) no . . . . C20 Zr2 Al1 O25 -120.7(9) no . . . . C20 Zr2 Al1 O26 -121.8(8) no . . . . C20 Zr2 Al1 O27 58.7(8) no . . . . C20 Zr2 Al1 O31 144.6(8) no . . . . C20 Zr2 Al1 O32 61.7(9) no . . . . C20 Zr2 Al1 O48 -29.3(9) no . . . . O22 Zr2 O26 Al1 177.8(8) no . . . . O22 Zr2 O27 W13 -177.2(9) no . . . . O22 Zr2 O27 Al1 -2.7(11) no . . . . O22 Zr2 C11 C12 26.7(12) no . . . . O22 Zr2 C11 C15 -88.6(10) no . . . . O22 Zr2 C12 C11 -157.3(9) no . . . . O22 Zr2 C12 C13 -37.2(9) no . . . . O22 Zr2 C13 C12 139.5(10) no . . . . O22 Zr2 C13 C14 -109.4(9) no . . . . O22 Zr2 C14 C13 62.2(8) no . . . . O22 Zr2 C14 C15 175.3(10) no . . . . O22 Zr2 C15 C11 109.0(9) no . . . . O22 Zr2 C15 C14 -5.1(12) no . . . . O22 Zr2 C16 C17 -102.9(10) no . . . . O22 Zr2 C16 C20 148.1(11) no . . . . O22 Zr2 C17 C16 68.6(8) no . . . . O22 Zr2 C17 C18 -171.0(12) no . . . . O22 Zr2 C18 C17 9.4(12) no . . . . O22 Zr2 C18 C19 124.8(8) no . . . . O22 Zr2 C19 C18 -70.5(11) no . . . . O22 Zr2 C19 C20 41.7(13) no . . . . O22 Zr2 C20 C16 -30.2(10) no . . . . O22 Zr2 C20 C19 -146.5(9) no . . . . O26 Zr2 O27 W13 -174.3(13) no . . . . O26 Zr2 O27 Al1 0.2(5) no . . . . O27 Zr2 O26 Al1 -0.3(6) no . . . . O26 Zr2 C11 C12 -52.4(10) no . . . . O26 Zr2 C11 C15 -167.6(7) no . . . . C11 Zr2 O26 Al1 -64.2(8) no . . . . O26 Zr2 C12 C11 130.7(9) no . . . . O26 Zr2 C12 C13 -109.1(9) no . . . . C12 Zr2 O26 Al1 -87.8(7) no . . . . O26 Zr2 C13 C12 72.5(9) no . . . . O26 Zr2 C13 C14 -176.4(8) no . . . . C13 Zr2 O26 Al1 -118.3(7) no . . . . O26 Zr2 C14 C13 4.8(13) no . . . . O26 Zr2 C14 C15 118.0(9) no . . . . C14 Zr2 O26 Al1 -121.0(8) no . . . . O26 Zr2 C15 C11 17.9(15) no . . . . O26 Zr2 C15 C14 -96.2(11) no . . . . C15 Zr2 O26 Al1 -74.1(11) no . . . . O26 Zr2 C16 C17 -45.6(10) no . . . . O26 Zr2 C16 C20 -154.6(8) no . . . . C16 Zr2 O26 Al1 121.4(7) no . . . . O26 Zr2 C17 C16 140.2(9) no . . . . O26 Zr2 C17 C18 -99.3(11) no . . . . C17 Zr2 O26 Al1 98.0(7) no . . . . O26 Zr2 C18 C17 82.4(10) no . . . . O26 Zr2 C18 C19 -162.3(8) no . . . . C18 Zr2 O26 Al1 69.1(7) no . . . . O26 Zr2 C19 C18 22.0(12) no . . . . O26 Zr2 C19 C20 134.1(8) no . . . . C19 Zr2 O26 Al1 57.4(9) no . . . . O26 Zr2 C20 C16 40.1(15) no . . . . O26 Zr2 C20 C19 -76.3(13) no . . . . C20 Zr2 O26 Al1 99.3(10) no . . . . O27 Zr2 C11 C12 -113.7(10) no . . . . O27 Zr2 C11 C15 131.1(10) no . . . . C11 Zr2 O27 W13 -58.0(12) no . . . . C11 Zr2 O27 Al1 116.6(8) no . . . . O27 Zr2 C12 C11 61.4(9) no . . . . O27 Zr2 C12 C13 -178.4(9) no . . . . C12 Zr2 O27 W13 -85.5(12) no . . . . C12 Zr2 O27 Al1 89.0(7) no . . . . O27 Zr2 C13 C12 1.8(12) no . . . . O27 Zr2 C13 C14 112.9(8) no . . . . C13 Zr2 O27 W13 -86.5(13) no . . . . C13 Zr2 O27 Al1 88.1(8) no . . . . O27 Zr2 C14 C13 -88.9(10) no . . . . O27 Zr2 C14 C15 24.3(13) no . . . . C14 Zr2 O27 W13 -47.2(15) no . . . . C14 Zr2 O27 Al1 127.3(8) no . . . . O27 Zr2 C15 C11 -46.5(10) no . . . . O27 Zr2 C15 C14 -160.6(9) no . . . . C15 Zr2 O27 W13 -34.2(13) no . . . . C15 Zr2 O27 Al1 140.4(7) no . . . . O27 Zr2 C16 C17 37.3(12) no . . . . O27 Zr2 C16 C20 -71.8(12) no . . . . C16 Zr2 O27 W13 77.7(14) no . . . . C16 Zr2 O27 Al1 -107.8(9) no . . . . O27 Zr2 C17 C16 -150.6(8) no . . . . O27 Zr2 C17 C18 -30.2(12) no . . . . C17 Zr2 O27 W13 97.6(13) no . . . . C17 Zr2 O27 Al1 -87.9(8) no . . . . O27 Zr2 C18 C17 148.6(12) no . . . . O27 Zr2 C18 C19 -96.0(9) no . . . . C18 Zr2 O27 W13 82.7(13) no . . . . C18 Zr2 O27 Al1 -102.7(8) no . . . . O27 Zr2 C19 C18 75.7(9) no . . . . O27 Zr2 C19 C20 -172.2(10) no . . . . C19 Zr2 O27 W13 49.8(12) no . . . . C19 Zr2 O27 Al1 -135.6(8) no . . . . O27 Zr2 C20 C16 124.7(9) no . . . . O27 Zr2 C20 C19 8.3(12) no . . . . C20 Zr2 O27 W13 45.2(14) no . . . . C20 Zr2 O27 Al1 -140.3(8) no . . . . C11 Zr2 C12 C11 -0.0(9) no . . . . C11 Zr2 C12 C13 120.2(17) no . . . . C12 Zr2 C11 C12 -0.0(9) no . . . . C12 Zr2 C11 C15 -115.2(16) no . . . . C11 Zr2 C13 C12 -32.9(8) no . . . . C11 Zr2 C13 C14 78.2(10) no . . . . C13 Zr2 C11 C12 35.0(8) no . . . . C13 Zr2 C11 C15 -80.3(10) no . . . . C11 Zr2 C14 C13 -76.1(10) no . . . . C11 Zr2 C14 C15 37.0(8) no . . . . C14 Zr2 C11 C12 77.0(10) no . . . . C14 Zr2 C11 C15 -38.2(9) no . . . . C11 Zr2 C15 C11 0.0(9) no . . . . C11 Zr2 C15 C14 -114.1(17) no . . . . C15 Zr2 C11 C12 115.2(16) no . . . . C15 Zr2 C11 C15 0.0(10) no . . . . C11 Zr2 C16 C17 142.2(9) no . . . . C11 Zr2 C16 C20 33.1(15) no . . . . C16 Zr2 C11 C12 120.3(10) no . . . . C16 Zr2 C11 C15 5.1(15) no . . . . C11 Zr2 C17 C16 -82.9(18) no . . . . C11 Zr2 C17 C18 38(3) no . . . . C17 Zr2 C11 C12 173.3(13) no . . . . C17 Zr2 C11 C15 58(2) no . . . . C11 Zr2 C18 C17 -160.5(9) no . . . . C11 Zr2 C18 C19 -45.2(12) no . . . . C18 Zr2 C11 C12 -164.4(8) no . . . . C18 Zr2 C11 C15 80.4(11) no . . . . C11 Zr2 C19 C18 145.2(9) no . . . . C11 Zr2 C19 C20 -102.6(10) no . . . . C19 Zr2 C11 C12 172.6(9) no . . . . C19 Zr2 C11 C15 57.4(10) no . . . . C11 Zr2 C20 C16 -156.5(9) no . . . . C11 Zr2 C20 C19 87.1(11) no . . . . C20 Zr2 C11 C12 137.9(9) no . . . . C20 Zr2 C11 C15 22.6(11) no . . . . C12 Zr2 C13 C12 0.0(9) no . . . . C12 Zr2 C13 C14 111.1(15) no . . . . C13 Zr2 C12 C11 -120.2(17) no . . . . C13 Zr2 C12 C13 0.0(9) no . . . . C12 Zr2 C14 C13 -38.3(8) no . . . . C12 Zr2 C14 C15 74.8(10) no . . . . C14 Zr2 C12 C11 -80.0(11) no . . . . C14 Zr2 C12 C13 40.1(9) no . . . . C12 Zr2 C15 C11 35.3(9) no . . . . C12 Zr2 C15 C14 -78.8(11) no . . . . C15 Zr2 C12 C11 -37.8(9) no . . . . C15 Zr2 C12 C13 82.4(10) no . . . . C12 Zr2 C16 C17 -171.4(9) no . . . . C12 Zr2 C16 C20 79.5(14) no . . . . C16 Zr2 C12 C11 -95.9(13) no . . . . C16 Zr2 C12 C13 24.3(17) no . . . . C12 Zr2 C18 C17 179.5(13) no . . . . C12 Zr2 C18 C19 -65(2) no . . . . C18 Zr2 C12 C11 32(3) no . . . . C18 Zr2 C12 C13 152.2(15) no . . . . C12 Zr2 C19 C18 150.3(8) no . . . . C12 Zr2 C19 C20 -97.5(11) no . . . . C19 Zr2 C12 C11 -9.9(14) no . . . . C19 Zr2 C12 C13 110.3(11) no . . . . C12 Zr2 C20 C16 -130.9(10) no . . . . C12 Zr2 C20 C19 112.7(10) no . . . . C20 Zr2 C12 C11 -54.6(12) no . . . . C20 Zr2 C12 C13 65.5(12) no . . . . C13 Zr2 C14 C13 0.0(9) no . . . . C13 Zr2 C14 C15 113.1(16) no . . . . C14 Zr2 C13 C12 -111.1(15) no . . . . C14 Zr2 C13 C14 0.0(9) no . . . . C13 Zr2 C15 C11 75.6(11) no . . . . C13 Zr2 C15 C14 -38.5(9) no . . . . C15 Zr2 C13 C12 -73.0(10) no . . . . C15 Zr2 C13 C14 38.1(8) no . . . . C13 Zr2 C16 C17 -157.7(8) no . . . . C13 Zr2 C16 C20 93.2(10) no . . . . C16 Zr2 C13 C12 -164.5(9) no . . . . C16 Zr2 C13 C14 -53.3(11) no . . . . C13 Zr2 C17 C16 35.3(17) no . . . . C13 Zr2 C17 C18 155.7(9) no . . . . C17 Zr2 C13 C12 175.1(10) no . . . . C17 Zr2 C13 C14 -73.7(14) no . . . . C13 Zr2 C19 C18 -164.1(8) no . . . . C13 Zr2 C19 C20 -51.9(14) no . . . . C19 Zr2 C13 C12 -102.5(11) no . . . . C19 Zr2 C13 C14 8.6(14) no . . . . C13 Zr2 C20 C16 -99.7(11) no . . . . C13 Zr2 C20 C19 143.9(9) no . . . . C20 Zr2 C13 C12 -130.4(9) no . . . . C20 Zr2 C13 C14 -19.3(11) no . . . . C14 Zr2 C15 C11 114.1(17) no . . . . C14 Zr2 C15 C14 0.0(10) no . . . . C15 Zr2 C14 C13 -113.1(16) no . . . . C15 Zr2 C14 C15 0.0(10) no . . . . C14 Zr2 C16 C17 175.9(9) no . . . . C14 Zr2 C16 C20 66.9(10) no . . . . C16 Zr2 C14 C13 132.2(9) no . . . . C16 Zr2 C14 C15 -114.6(10) no . . . . C14 Zr2 C17 C16 -4.9(13) no . . . . C14 Zr2 C17 C18 115.5(11) no . . . . C17 Zr2 C14 C13 135.0(9) no . . . . C17 Zr2 C14 C15 -111.9(10) no . . . . C14 Zr2 C18 C17 -87.5(13) no . . . . C14 Zr2 C18 C19 27.8(13) no . . . . C18 Zr2 C14 C13 171.3(8) no . . . . C18 Zr2 C14 C15 -75.5(12) no . . . . C14 Zr2 C19 C18 -159.2(9) no . . . . C14 Zr2 C19 C20 -47.1(11) no . . . . C19 Zr2 C14 C13 -173.9(9) no . . . . C19 Zr2 C14 C15 -60.7(10) no . . . . C14 Zr2 C20 C16 -110.4(11) no . . . . C14 Zr2 C20 C19 133.2(11) no . . . . C20 Zr2 C14 C13 161.6(10) no . . . . C20 Zr2 C14 C15 -85.2(10) no . . . . C15 Zr2 C16 C17 145.0(9) no . . . . C15 Zr2 C16 C20 35.9(11) no . . . . C16 Zr2 C15 C11 -176.4(9) no . . . . C16 Zr2 C15 C14 69.5(10) no . . . . C15 Zr2 C17 C16 -46.6(13) no . . . . C15 Zr2 C17 C18 73.8(14) no . . . . C17 Zr2 C15 C11 -151.7(9) no . . . . C17 Zr2 C15 C14 94.2(12) no . . . . C15 Zr2 C18 C17 -124.2(10) no . . . . C15 Zr2 C18 C19 -8.9(12) no . . . . C18 Zr2 C15 C11 -119.9(10) no . . . . C18 Zr2 C15 C14 126.0(9) no . . . . C15 Zr2 C19 C18 172.0(10) no . . . . C15 Zr2 C19 C20 -75.8(10) no . . . . C19 Zr2 C15 C11 -124.7(10) no . . . . C19 Zr2 C15 C14 121.2(10) no . . . . C15 Zr2 C20 C16 -144.4(11) no . . . . C15 Zr2 C20 C19 99.2(10) no . . . . C20 Zr2 C15 C11 -158.1(11) no . . . . C20 Zr2 C15 C14 87.8(10) no . . . . C16 Zr2 C17 C16 -0.0(9) no . . . . C16 Zr2 C17 C18 120.5(18) no . . . . C17 Zr2 C16 C17 -0.0(9) no . . . . C17 Zr2 C16 C20 -109.1(16) no . . . . C16 Zr2 C18 C17 -36.4(10) no . . . . C16 Zr2 C18 C19 78.9(11) no . . . . C18 Zr2 C16 C17 31.3(8) no . . . . C18 Zr2 C16 C20 -77.8(11) no . . . . C16 Zr2 C19 C18 -77.0(11) no . . . . C16 Zr2 C19 C20 35.2(9) no . . . . C19 Zr2 C16 C17 71.5(10) no . . . . C19 Zr2 C16 C20 -37.6(9) no . . . . C16 Zr2 C20 C16 -0.0(10) no . . . . C16 Zr2 C20 C19 -116.4(19) no . . . . C20 Zr2 C16 C17 109.1(17) no . . . . C20 Zr2 C16 C20 -0.0(11) no . . . . C17 Zr2 C18 C17 0.0(12) no . . . . C17 Zr2 C18 C19 115.3(19) no . . . . C18 Zr2 C17 C16 -120.5(19) no . . . . C18 Zr2 C17 C18 0.0(11) no . . . . C17 Zr2 C19 C18 -34.4(9) no . . . . C17 Zr2 C19 C20 77.8(11) no . . . . C19 Zr2 C17 C16 -82.1(11) no . . . . C19 Zr2 C17 C18 38.4(10) no . . . . C17 Zr2 C20 C16 41.7(9) no . . . . C17 Zr2 C20 C19 -74.6(11) no . . . . C20 Zr2 C17 C16 -38.8(8) no . . . . C20 Zr2 C17 C18 81.7(12) no . . . . C18 Zr2 C19 C18 0.0(9) no . . . . C18 Zr2 C19 C20 112.2(16) no . . . . C19 Zr2 C18 C17 -115.3(17) no . . . . C19 Zr2 C18 C19 0.0(9) no . . . . C18 Zr2 C20 C16 78.5(12) no . . . . C18 Zr2 C20 C19 -37.9(9) no . . . . C20 Zr2 C18 C17 -75.7(11) no . . . . C20 Zr2 C18 C19 39.6(9) no . . . . C19 Zr2 C20 C16 116.4(19) no . . . . C19 Zr2 C20 C19 -0.0(10) no . . . . C20 Zr2 C19 C18 -112.2(17) no . . . . C20 Zr2 C19 C20 0.0(11) no . . . . O9 P1 O10 W4 -56.0(10) no . . . . O9 P1 O10 W9 -175.9(8) no . . . . O9 P1 O10 W15 56.9(10) no . . . . O10 P1 O9 W8 -60.5(11) no . . . . O10 P1 O9 W11 -178.5(8) no . . . . O10 P1 O9 Al2 62.2(12) no . . . . O9 P1 O35 W14 59.0(12) no . . . . O35 P1 O9 W8 60.3(11) no . . . . O35 P1 O9 W11 -57.6(11) no . . . . O35 P1 O9 Al2 -177.0(9) no . . . . O9 P1 O63 W2 -64.3(10) no . . . . O9 P1 O63 W3 60.1(11) no . . . . O63 P1 O9 W8 178.8(8) no . . . . O63 P1 O9 W11 60.9(10) no . . . . O63 P1 O9 Al2 -58.5(11) no . . . . O10 P1 O35 W14 -178.1(8) no . . . . O35 P1 O10 W4 -177.8(7) no . . . . O35 P1 O10 W9 62.3(11) no . . . . O35 P1 O10 W15 -64.9(10) no . . . . O10 P1 O63 W2 173.8(8) no . . . . O10 P1 O63 W3 -61.9(11) no . . . . O63 P1 O10 W4 63.0(10) no . . . . O63 P1 O10 W9 -56.8(11) no . . . . O63 P1 O10 W15 175.9(8) no . . . . O35 P1 O63 W2 54.9(11) no . . . . O35 P1 O63 W3 179.3(8) no . . . . O63 P1 O35 W14 -58.3(11) no . . . . O32 P2 O44 W1 58.0(11) no . . . . O32 P2 O44 W5 178.2(8) no . . . . O32 P2 O44 W17 -63.4(10) no . . . . O44 P2 O32 W13 176.9(8) no . . . . O44 P2 O32 Al1 -57.2(13) no . . . . O32 P2 O45 W19 -62.4(13) no . . . . O32 P2 O45 W20 63.1(13) no . . . . O32 P2 O45 W21 -178.5(9) no . . . . O45 P2 O32 W13 56.7(12) no . . . . O45 P2 O32 Al1 -177.4(10) no . . . . O32 P2 O52 W16 -58.7(11) no . . . . O32 P2 O52 W18 -176.0(9) no . . . . O32 P2 O52 W22 57.8(12) no . . . . O52 P2 O32 W13 -61.2(11) no . . . . O52 P2 O32 Al1 64.7(13) no . . . . O44 P2 O45 W19 178.0(9) no . . . . O44 P2 O45 W20 -56.5(13) no . . . . O44 P2 O45 W21 61.9(13) no . . . . O45 P2 O44 W1 177.4(9) no . . . . O45 P2 O44 W5 -62.4(12) no . . . . O45 P2 O44 W17 56.0(12) no . . . . O44 P2 O52 W16 61.9(11) no . . . . O44 P2 O52 W18 -55.4(12) no . . . . O44 P2 O52 W22 178.4(8) no . . . . O52 P2 O44 W1 -62.5(12) no . . . . O52 P2 O44 W5 57.7(11) no . . . . O52 P2 O44 W17 176.1(8) no . . . . O45 P2 O52 W16 -176.9(9) no . . . . O45 P2 O52 W18 65.8(12) no . . . . O45 P2 O52 W22 -60.4(12) no . . . . O52 P2 O45 W19 56.0(13) no . . . . O52 P2 O45 W20 -178.5(9) no . . . . O52 P2 O45 W21 -60.1(12) no . . . . Zr2 Al1 O25 W1 141.1(9) no . . . . Zr2 Al1 O26 Zr2 0.00(6) no . . . . Zr2 Al1 O27 W13 176.3(11) no . . . . Zr2 Al1 O27 Zr2 0.00(6) no . . . . Zr2 Al1 O31 W12 -117.4(8) no . . . . Zr2 Al1 O32 W13 -1.3(7) no . . . . Zr2 Al1 O32 P2 -140.6(9) no . . . . Zr2 Al1 O48 W16 174.9(16) no . . . . O25 Al1 O26 Zr2 -179.3(6) no . . . . O26 Al1 O25 W1 141.8(12) no . . . . O25 Al1 O31 W12 99.1(9) no . . . . O31 Al1 O25 W1 -122.7(13) no . . . . O25 Al1 O32 W13 -179.9(6) no . . . . O25 Al1 O32 P2 40.8(12) no . . . . O32 Al1 O25 W1 -40.9(14) no . . . . O25 Al1 O48 W16 -41.8(17) no . . . . O48 Al1 O25 W1 46.5(13) no . . . . O26 Al1 O27 W13 176.1(8) no . . . . O26 Al1 O27 Zr2 -0.3(6) no . . . . O27 Al1 O26 Zr2 0.3(6) no . . . . O26 Al1 O31 W12 -158.4(9) no . . . . O31 Al1 O26 Zr2 89.9(7) no . . . . O26 Al1 O48 W16 -143.9(17) no . . . . O48 Al1 O26 Zr2 -92.0(7) no . . . . O27 Al1 O31 W12 -75.6(9) no . . . . O31 Al1 O27 W13 80.7(8) no . . . . O31 Al1 O27 Zr2 -95.7(7) no . . . . O27 Al1 O32 W13 0.8(6) no . . . . O27 Al1 O32 P2 -138.6(12) no . . . . O32 Al1 O27 W13 -1.1(8) no . . . . O32 Al1 O27 Zr2 -177.4(7) no . . . . O27 Al1 O48 W16 132.9(17) no . . . . O48 Al1 O27 W13 -88.3(8) no . . . . O48 Al1 O27 Zr2 95.4(7) no . . . . O31 Al1 O32 W13 -90.7(6) no . . . . O31 Al1 O32 P2 129.9(12) no . . . . O32 Al1 O31 W12 5.8(9) no . . . . O32 Al1 O48 W16 51.6(18) no . . . . O48 Al1 O32 W13 94.1(6) no . . . . O48 Al1 O32 P2 -45.2(12) no . . . . Zr1 Al2 O9 W8 -2.9(6) no . . . . Zr1 Al2 O9 W11 85.4(5) no . . . . Zr1 Al2 O9 P1 -139.4(8) no . . . . Zr1 Al2 O11 W3 139.7(10) no . . . . Zr1 Al2 O13 W11 -120.0(7) no . . . . Zr1 Al2 O14 W8 174.9(11) no . . . . Zr1 Al2 O14 Zr1 0.00(5) no . . . . Zr1 Al2 O23 Zr1 0.00(6) no . . . . Zr1 Al2 O58 W4 174.9(16) no . . . . O9 Al2 O11 W3 -42.7(15) no . . . . O11 Al2 O9 W8 178.8(6) no . . . . O11 Al2 O9 W11 -92.9(6) no . . . . O11 Al2 O9 P1 42.3(11) no . . . . O9 Al2 O13 W11 2.9(8) no . . . . O13 Al2 O9 W8 -90.1(6) no . . . . O13 Al2 O9 W11 -1.8(5) no . . . . O13 Al2 O9 P1 133.4(11) no . . . . O9 Al2 O14 W8 -0.8(7) no . . . . O9 Al2 O14 Zr1 -175.7(6) no . . . . O14 Al2 O9 W8 0.5(5) no . . . . O14 Al2 O9 W11 88.9(6) no . . . . O14 Al2 O9 P1 -136.0(10) no . . . . O9 Al2 O58 W4 51.9(17) no . . . . O58 Al2 O9 W8 93.1(6) no . . . . O58 Al2 O9 W11 -178.6(6) no . . . . O58 Al2 O9 P1 -43.4(10) no . . . . O11 Al2 O13 W11 95.8(9) no . . . . O13 Al2 O11 W3 -122.0(14) no . . . . O11 Al2 O23 Zr1 -176.9(6) no . . . . O23 Al2 O11 W3 143.3(14) no . . . . O11 Al2 O58 W4 -41.4(17) no . . . . O58 Al2 O11 W3 46.4(15) no . . . . O13 Al2 O14 W8 78.5(8) no . . . . O13 Al2 O14 Zr1 -96.5(6) no . . . . O14 Al2 O13 W11 -77.2(9) no . . . . O13 Al2 O23 Zr1 90.5(7) no . . . . O23 Al2 O13 W11 -162.0(9) no . . . . O14 Al2 O23 Zr1 2.1(7) no . . . . O23 Al2 O14 W8 172.9(8) no . . . . O23 Al2 O14 Zr1 -2.0(6) no . . . . O14 Al2 O58 W4 131.8(17) no . . . . O58 Al2 O14 W8 -89.7(8) no . . . . O58 Al2 O14 Zr1 95.4(6) no . . . . O23 Al2 O58 W4 -143.0(17) no . . . . O58 Al2 O23 Zr1 -89.7(7) no . . . . C21 N1 C25 C26 170(3) no . . . . C25 N1 C21 C22 -177(3) no . . . . C21 N1 C29 C30 56(3) no . . . . C29 N1 C21 C22 60(3) no . . . . C21 N1 C33 C34 -61(3) no . . . . C33 N1 C21 C22 -54(3) no . . . . C25 N1 C29 C30 -60(3) no . . . . C29 N1 C25 C26 -70(3) no . . . . C25 N1 C33 C34 57(3) no . . . . C33 N1 C25 C26 48(3) no . . . . C29 N1 C33 C34 -178.2(18) no . . . . C33 N1 C29 C30 175.1(18) no . . . . C37 N2 C41 C42 -172(2) no . . . . C41 N2 C37 C38 -60(3) no . . . . C37 N2 C45 C46 51(3) no . . . . C45 N2 C37 C38 63(3) no . . . . C37 N2 C49 C50 65(3) no . . . . C49 N2 C37 C38 -179.8(19) no . . . . C41 N2 C45 C46 169.7(19) no . . . . C45 N2 C41 C42 66(3) no . . . . C41 N2 C49 C50 -49(3) no . . . . C49 N2 C41 C42 -57(3) no . . . . C45 N2 C49 C50 -175.3(19) no . . . . C49 N2 C45 C46 -65(3) no . . . . C53 N3 C57 C58 -173.6(17) no . . . . C57 N3 C53 C54 175.3(17) no . . . . C53 N3 C61 C62 54(3) no . . . . C61 N3 C53 C54 62(3) no . . . . C53 N3 C65 C66 -68(3) no . . . . C65 N3 C53 C54 -58(3) no . . . . C53 N3 C365 C366 -30(3) no . . . . C365 N3 C53 C54 -58(3) no . . . . C57 N3 C61 C62 -57(3) no . . . . C61 N3 C57 C58 -58(3) no . . . . C57 N3 C65 C66 52(2) no . . . . C65 N3 C57 C58 60(3) no . . . . C57 N3 C365 C366 90(3) no . . . . C365 N3 C57 C58 60(3) no . . . . C61 N3 C65 C66 170.6(16) no . . . . C65 N3 C61 C62 179.7(18) no . . . . C61 N3 C365 C366 -151.2(18) no . . . . C365 N3 C61 C62 179.7(18) no . . . . C69 N4 C73 C74 -58(3) no . . . . C73 N4 C69 C70 -51(3) no . . . . C69 N4 C77 C78 179.6(17) no . . . . C77 N4 C69 C70 -174.8(16) no . . . . C69 N4 C81 C82 55(3) no . . . . C81 N4 C69 C70 67(3) no . . . . C73 N4 C77 C78 58(3) no . . . . C77 N4 C73 C74 58(3) no . . . . C73 N4 C81 C82 176.0(18) no . . . . C81 N4 C73 C74 178.6(17) no . . . . C77 N4 C81 C82 -60(3) no . . . . C81 N4 C77 C78 -59(3) no . . . . C85 N5 C89 C90 -56(3) no . . . . C89 N5 C85 C86 -60(4) no . . . . C85 N5 C93 C94 56(4) no . . . . C93 N5 C85 C86 59(4) no . . . . C85 N5 C97 C98 174(2) no . . . . C97 N5 C85 C86 180(3) no . . . . C89 N5 C93 C94 176(2) no . . . . C93 N5 C89 C90 -179(2) no . . . . C89 N5 C97 C98 57(3) no . . . . C97 N5 C89 C90 59(3) no . . . . C93 N5 C97 C98 -64(3) no . . . . C97 N5 C93 C94 -61(3) no . . . . C101 N6 C105 C106 72(3) no . . . . C105 N6 C101 C102 -177(3) no . . . . C101 N6 C109 C110 -175(3) no . . . . C109 N6 C101 C102 -48(4) no . . . . C101 N6 C113 C114 48(4) no . . . . C113 N6 C101 C102 68(4) no . . . . C105 N6 C109 C110 -52(4) no . . . . C109 N6 C105 C106 -52(4) no . . . . C105 N6 C113 C114 -69(4) no . . . . C113 N6 C105 C106 -168(3) no . . . . C109 N6 C113 C114 166(3) no . . . . C113 N6 C109 C110 64(4) no . . . . Zr1 C1 C2 Zr1 0.00(5) no . . . . Zr1 C1 C2 C3 -64.0(13) no . . . . Zr1 C1 C5 Zr1 0.00(5) no . . . . Zr1 C1 C5 C4 68.7(14) no . . . . C2 C1 C5 Zr1 -68.9(18) no . . . . C2 C1 C5 C4 -0(3) no . . . . C5 C1 C2 Zr1 68.8(18) no . . . . C5 C1 C2 C3 5(3) no . . . . Zr1 C2 C3 Zr1 0.00(5) no . . . . Zr1 C2 C3 C4 -71.4(14) no . . . . C1 C2 C3 Zr1 64.0(17) no . . . . C1 C2 C3 C4 -7(3) no . . . . Zr1 C3 C4 Zr1 -0.00(5) no . . . . Zr1 C3 C4 C5 -62.7(15) no . . . . C2 C3 C4 Zr1 70.2(17) no . . . . C2 C3 C4 C5 7(3) no . . . . Zr1 C4 C5 Zr1 0.00(5) no . . . . Zr1 C4 C5 C1 -65.0(13) no . . . . C3 C4 C5 Zr1 60.7(18) no . . . . C3 C4 C5 C1 -4(3) no . . . . Zr1 C6 C7 Zr1 0.00(5) no . . . . Zr1 C6 C7 C8 -67.8(16) no . . . . Zr1 C6 C10 Zr1 -0.00(5) no . . . . Zr1 C6 C10 C9 63.8(15) no . . . . C7 C6 C10 Zr1 -64.1(19) no . . . . C7 C6 C10 C9 -0(3) no . . . . C10 C6 C7 Zr1 65.3(19) no . . . . C10 C6 C7 C8 -3(3) no . . . . Zr1 C7 C8 Zr1 0.00(5) no . . . . Zr1 C7 C8 C9 -66.0(12) no . . . . C6 C7 C8 Zr1 70(2) no . . . . C6 C7 C8 C9 4(3) no . . . . Zr1 C8 C9 Zr1 -0.00(5) no . . . . Zr1 C8 C9 C10 -70.8(14) no . . . . C7 C8 C9 Zr1 66.7(16) no . . . . C7 C8 C9 C10 -4(3) no . . . . Zr1 C9 C10 Zr1 -0.00(5) no . . . . Zr1 C9 C10 C6 -66.1(15) no . . . . C8 C9 C10 Zr1 69.0(17) no . . . . C8 C9 C10 C6 3(3) no . . . . Zr2 C11 C12 Zr2 0.00(5) no . . . . Zr2 C11 C12 C13 -61.7(13) no . . . . Zr2 C11 C15 Zr2 0.00(5) no . . . . Zr2 C11 C15 C14 66.1(12) no . . . . C12 C11 C15 Zr2 -67.1(16) no . . . . C12 C11 C15 C14 -1(3) no . . . . C15 C11 C12 Zr2 64.1(15) no . . . . C15 C11 C12 C13 2(3) no . . . . Zr2 C12 C13 Zr2 0.00(5) no . . . . Zr2 C12 C13 C14 -66.3(11) no . . . . C11 C12 C13 Zr2 63.5(17) no . . . . C11 C12 C13 C14 -3(3) no . . . . Zr2 C13 C14 Zr2 0.00(5) no . . . . Zr2 C13 C14 C15 -68.0(12) no . . . . C12 C13 C14 Zr2 70.0(15) no . . . . C12 C13 C14 C15 2(3) no . . . . Zr2 C14 C15 Zr2 0.00(5) no . . . . Zr2 C14 C15 C11 -69.0(13) no . . . . C13 C14 C15 Zr2 68.4(15) no . . . . C13 C14 C15 C11 -1(3) no . . . . Zr2 C16 C17 Zr2 0.00(5) no . . . . Zr2 C16 C17 C18 -70.3(15) no . . . . Zr2 C16 C20 Zr2 -0.00(5) no . . . . Zr2 C16 C20 C19 62.4(12) no . . . . C17 C16 C20 Zr2 -66.9(14) no . . . . C17 C16 C20 C19 -5(3) no . . . . C20 C16 C17 Zr2 70.6(15) no . . . . C20 C16 C17 C18 0(3) no . . . . Zr2 C17 C18 Zr2 -0.00(5) no . . . . Zr2 C17 C18 C19 -63.2(13) no . . . . C16 C17 C18 Zr2 67.4(18) no . . . . C16 C17 C18 C19 4(3) no . . . . Zr2 C18 C19 Zr2 0.00(5) no . . . . Zr2 C18 C19 C20 -69.7(12) no . . . . C17 C18 C19 Zr2 62.9(16) no . . . . C17 C18 C19 C20 -7(3) no . . . . Zr2 C19 C20 Zr2 -0.00(5) no . . . . Zr2 C19 C20 C16 -63.1(13) no . . . . C18 C19 C20 Zr2 70.2(15) no . . . . C18 C19 C20 C16 7(3) no . . . . N1 C21 C22 C23 -174(2) no . . . . C21 C22 C23 C24 86(3) no . . . . N1 C25 C26 C27 -171(3) no . . . . C25 C26 C27 C28 79(3) no . . . . N1 C29 C30 C31 176(2) no . . . . C29 C30 C31 C32 176(3) no . . . . N1 C33 C34 C35 -177(2) no . . . . C33 C34 C35 C36 66(3) no . . . . N2 C37 C38 C39 -169.2(19) no . . . . C37 C38 C39 C40 68(3) no . . . . N2 C41 C42 C43 -177(2) no . . . . C41 C42 C43 C44 -67(4) no . . . . N2 C45 C46 C47 172(2) no . . . . C45 C46 C47 C48 170(3) no . . . . N2 C49 C50 C51 172.3(19) no . . . . C49 C50 C51 C52 73(3) no . . . . N3 C53 C54 C55 164.3(18) no . . . . C53 C54 C55 C56 90(3) no . . . . N3 C57 C58 C59 -174.5(16) no . . . . C57 C58 C59 C60 -176.6(19) no . . . . N3 C61 C62 C63 170.4(19) no . . . . C61 C62 C63 C64 172.7(19) no . . . . N3 C65 C66 C67 174(2) no . . . . C65 C66 C67 C68 -68(4) no . . . . N4 C69 C70 C71 -178.0(19) no . . . . C69 C70 C71 C72 -171(3) no . . . . N4 C73 C74 C75 172.5(17) no . . . . C73 C74 C75 C76 -175.3(19) no . . . . N4 C77 C78 C79 -164.6(17) no . . . . C77 C78 C79 C80 71(3) no . . . . N4 C81 C82 C83 -174.8(19) no . . . . C81 C82 C83 C84 -168(2) no . . . . N5 C85 C86 C87 177(3) no . . . . C85 C86 C87 C88 179(3) no . . . . N5 C89 C90 C91 -167(2) no . . . . C89 C90 C91 C92 73(4) no . . . . N5 C93 C94 C95 171(3) no . . . . C93 C94 C95 C96 -175(3) no . . . . N5 C97 C98 C99 179(2) no . . . . C97 C98 C99 C100 179(3) no . . . . N6 C101 C102 C103 -175(3) no . . . . C101 C102 C103 C104 176(3) no . . . . N6 C105 C106 C107 -157(3) no . . . . C105 C106 C107 C108 -176(3) no . . . . N6 C109 C110 C111 166(3) no . . . . C109 C110 C111 C112 173(4) no . . . . N6 C113 C114 C115 179(3) no . . . . C113 C114 C115 C116 168(3) no . . . . N3 C365 C366 C367 179.8(17) no . . . . C365 C366 C367 C368 -153(3) no . . . .