# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2013 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_shelxl _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C58 H90 Al N O4 Zr' _chemical_formula_weight 983.51 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 14.955(5) _cell_length_b 19.163(6) _cell_length_c 21.411(6) _cell_angle_alpha 78.813(6) _cell_angle_beta 81.903(7) _cell_angle_gamma 89.211(6) _cell_volume 5959(3) _cell_formula_units_Z 4 _cell_measurement_temperature 93(2) _cell_measurement_reflns_used 12195 _cell_measurement_theta_min 2.50 _cell_measurement_theta_max 27.50 _exptl_crystal_description block _exptl_crystal_colour colorless _exptl_crystal_size_max 0.21 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.096 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2120 _exptl_absorpt_coefficient_mu 0.240 _exptl_absorpt_correction_type empirical _exptl_absorpt_correction_T_min 0.9514 _exptl_absorpt_correction_T_max 0.9649 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 93(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 62501 _diffrn_reflns_av_R_equivalents 0.0693 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.54 _diffrn_reflns_theta_max 27.49 _reflns_number_total 27233 _reflns_number_gt 16544 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'CrystalStructure 4.0' _computing_publication_material 'Yadokari-XG 2009' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+2.3363P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 27233 _refine_ls_number_parameters 1217 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1067 _refine_ls_R_factor_gt 0.0591 _refine_ls_wR_factor_ref 0.1524 _refine_ls_wR_factor_gt 0.1213 _refine_ls_goodness_of_fit_ref 1.074 _refine_ls_restrained_S_all 1.074 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group O1 O 0.40644(15) 0.25882(12) 1.33548(11) 0.0201(5) Uani 1 1 d . . . O2 O 0.54983(14) 0.19677(12) 1.34271(10) 0.0152(5) Uani 1 1 d . . . O3 O 0.40870(14) 0.27276(12) 1.19810(11) 0.0168(5) Uani 1 1 d . . . O4 O 0.57699(15) 0.17990(12) 1.20080(10) 0.0160(5) Uani 1 1 d . . . O5 O 1.09972(15) 0.23490(13) 0.63205(11) 0.0225(5) Uani 1 1 d . . . O6 O 0.95627(14) 0.17267(12) 0.63365(10) 0.0159(5) Uani 1 1 d . . . O7 O 1.08629(15) 0.22828(12) 0.76811(11) 0.0189(5) Uani 1 1 d . . . O8 O 0.91907(15) 0.13303(12) 0.78368(11) 0.0199(5) Uani 1 1 d . . . C1 C 0.3979(2) 0.1091(2) 1.28001(19) 0.0275(9) Uani 1 1 d . . . C2 C 0.3978(2) 0.1538(2) 1.46589(18) 0.0300(9) Uani 1 1 d . . . H2 H 0.3829 0.1161 1.4438 0.036 Uiso 1 1 calc R . . H2A H 0.3420 0.1736 1.4847 0.036 Uiso 1 1 calc R . . H2B H 0.4335 0.1338 1.5000 0.036 Uiso 1 1 calc R . . C3 C 0.5204(3) 0.3038(2) 1.4393(2) 0.0352(10) Uani 1 1 d . . . H3 H 0.4870 0.3057 1.4817 0.042 Uiso 1 1 calc R . . H3A H 0.5166 0.3498 1.4104 0.042 Uiso 1 1 calc R . . H3B H 0.5838 0.2932 1.4434 0.042 Uiso 1 1 calc R . . C4 C 0.6368(2) 0.32303(17) 1.27398(16) 0.0167(7) Uani 1 1 d . . . H4 H 0.6014 0.3355 1.3129 0.020 Uiso 1 1 calc R . . H4A H 0.6812 0.3621 1.2556 0.020 Uiso 1 1 calc R . . C5 C 0.6878(2) 0.25613(17) 1.29412(15) 0.0146(7) Uani 1 1 d . . . C6 C 0.7821(2) 0.25767(18) 1.27792(16) 0.0169(7) Uani 1 1 d . . . H6 H 0.8113 0.2990 1.2516 0.020 Uiso 1 1 calc R . . C7 C 0.8332(2) 0.19941(18) 1.29999(16) 0.0181(7) Uani 1 1 d . . . C8 C 0.7879(2) 0.14041(18) 1.33916(16) 0.0182(7) Uani 1 1 d . . . H8 H 0.8229 0.1006 1.3544 0.022 Uiso 1 1 calc R . . C9 C 0.6942(2) 0.13566(17) 1.35776(15) 0.0145(7) Uani 1 1 d . . . C10 C 0.6451(2) 0.19553(17) 1.33271(15) 0.0141(7) Uani 1 1 d . . . C11 C 0.9371(2) 0.19838(19) 1.28216(19) 0.0266(9) Uani 1 1 d . . . C12 C 0.9814(3) 0.1891(2) 1.3427(2) 0.0413(11) Uani 1 1 d . . . H12 H 0.9678 0.2301 1.3635 0.050 Uiso 1 1 calc R . . H12A H 1.0469 0.1856 1.3316 0.050 Uiso 1 1 calc R . . H12B H 0.9580 0.1455 1.3723 0.050 Uiso 1 1 calc R . . C13 C 0.9721(3) 0.2673(2) 1.2368(2) 0.0410(12) Uani 1 1 d . . . H13 H 0.9443 0.2732 1.1974 0.049 Uiso 1 1 calc R . . H13A H 1.0378 0.2653 1.2261 0.049 Uiso 1 1 calc R . . H13B H 0.9565 0.3078 1.2579 0.049 Uiso 1 1 calc R . . C14 C 0.9616(3) 0.1364(2) 1.2475(2) 0.0370(11) Uani 1 1 d . . . H14 H 1.0269 0.1368 1.2338 0.044 Uiso 1 1 calc R . . H14A H 0.9299 0.1413 1.2098 0.044 Uiso 1 1 calc R . . H14B H 0.9434 0.0913 1.2769 0.044 Uiso 1 1 calc R . . C15 C 0.6532(2) 0.07100(18) 1.40747(16) 0.0204(8) Uani 1 1 d . . . C16 C 0.5677(2) 0.03933(19) 1.39120(17) 0.0242(8) Uani 1 1 d . . . H16 H 0.5824 0.0207 1.3515 0.029 Uiso 1 1 calc R . . H16A H 0.5221 0.0764 1.3852 0.029 Uiso 1 1 calc R . . H16B H 0.5438 0.0007 1.4265 0.029 Uiso 1 1 calc R . . C17 C 0.6301(2) 0.0963(2) 1.47205(16) 0.0229(8) Uani 1 1 d . . . H17 H 0.5868 0.1352 1.4673 0.028 Uiso 1 1 calc R . . H17A H 0.6853 0.1132 1.4845 0.028 Uiso 1 1 calc R . . H17B H 0.6035 0.0567 1.5053 0.028 Uiso 1 1 calc R . . C18 C 0.7205(2) 0.00946(19) 1.41755(18) 0.0245(8) Uani 1 1 d . . . H18 H 0.7411 -0.0046 1.3763 0.029 Uiso 1 1 calc R . . H18A H 0.6907 -0.0312 1.4479 0.029 Uiso 1 1 calc R . . H18B H 0.7725 0.0251 1.4348 0.029 Uiso 1 1 calc R . . C19 C 0.5134(2) 0.38342(17) 1.22606(16) 0.0156(7) Uani 1 1 d . . . H19 H 0.5521 0.4264 1.2196 0.019 Uiso 1 1 calc R . . H19A H 0.4771 0.3784 1.2691 0.019 Uiso 1 1 calc R . . C20 C 0.4494(2) 0.39554(17) 1.17600(15) 0.0152(7) Uani 1 1 d . . . C21 C 0.4403(2) 0.46383(18) 1.14157(16) 0.0167(7) Uani 1 1 d . . . H21 H 0.4766 0.5012 1.1484 0.020 Uiso 1 1 calc R . . C22 C 0.3794(2) 0.47939(18) 1.09719(16) 0.0180(7) Uani 1 1 d . . . C23 C 0.3273(2) 0.42327(18) 1.08895(16) 0.0190(7) Uani 1 1 d . . . H23 H 0.2851 0.4330 1.0592 0.023 Uiso 1 1 calc R . . C24 C 0.3335(2) 0.35301(18) 1.12198(16) 0.0168(7) Uani 1 1 d . . . C25 C 0.3968(2) 0.33957(17) 1.16582(15) 0.0150(7) Uani 1 1 d . . . C26 C 0.3685(2) 0.55624(18) 1.06147(16) 0.0197(7) Uani 1 1 d . . . C27 C 0.3119(3) 0.5971(2) 1.10856(19) 0.0305(9) Uani 1 1 d . . . H27 H 0.2532 0.5731 1.1238 0.037 Uiso 1 1 calc R . . H27A H 0.3027 0.6458 1.0864 0.037 Uiso 1 1 calc R . . H27B H 0.3439 0.5981 1.1453 0.037 Uiso 1 1 calc R . . C28 C 0.4606(3) 0.5932(2) 1.03714(19) 0.0301(9) Uani 1 1 d . . . H123 H 0.4967 0.5663 1.0083 0.045 Uiso 1 1 calc R . . H124 H 0.4923 0.5955 1.0738 0.045 Uiso 1 1 calc R . . H125 H 0.4518 0.6415 1.0138 0.045 Uiso 1 1 calc R . . C29 C 0.3192(3) 0.5591(2) 1.0032(2) 0.0405(11) Uani 1 1 d . . . H29 H 0.2581 0.5391 1.0175 0.049 Uiso 1 1 calc R . . H29A H 0.3523 0.5315 0.9737 0.049 Uiso 1 1 calc R . . H29B H 0.3154 0.6087 0.9811 0.049 Uiso 1 1 calc R . . C30 C 0.2771(2) 0.29282(18) 1.10846(16) 0.0190(7) Uani 1 1 d . . . C31 C 0.2035(2) 0.3222(2) 1.06707(19) 0.0298(9) Uani 1 1 d . . . H129 H 0.1679 0.3574 1.0871 0.045 Uiso 1 1 calc R . . H130 H 0.1639 0.2831 1.0639 0.045 Uiso 1 1 calc R . . H131 H 0.2320 0.3447 1.0240 0.045 Uiso 1 1 calc R . . C32 C 0.3405(2) 0.24547(19) 1.07171(17) 0.0229(8) Uani 1 1 d . . . H32 H 0.3851 0.2238 1.0988 0.027 Uiso 1 1 calc R . . H32A H 0.3718 0.2746 1.0321 0.027 Uiso 1 1 calc R . . H32B H 0.3050 0.2080 1.0609 0.027 Uiso 1 1 calc R . . C33 C 0.2284(2) 0.2475(2) 1.17086(18) 0.0277(9) Uani 1 1 d . . . H33 H 0.1942 0.2786 1.1967 0.033 Uiso 1 1 calc R . . H33A H 0.2730 0.2213 1.1954 0.033 Uiso 1 1 calc R . . H33B H 0.1868 0.2138 1.1603 0.033 Uiso 1 1 calc R . . C34 C 0.6243(2) 0.32580(17) 1.15983(15) 0.0157(7) Uani 1 1 d . . . H34 H 0.6615 0.3699 1.1503 0.019 Uiso 1 1 calc R . . H34A H 0.5793 0.3323 1.1295 0.019 Uiso 1 1 calc R . . C35 C 0.6856(2) 0.26592(17) 1.14457(15) 0.0144(7) Uani 1 1 d . . . C36 C 0.7684(2) 0.28371(18) 1.10500(15) 0.0157(7) Uani 1 1 d . . . H36 H 0.7889 0.3318 1.0953 0.019 Uiso 1 1 calc R . . C37 C 0.8213(2) 0.23265(18) 1.07946(15) 0.0160(7) Uani 1 1 d . . . C38 C 0.7890(2) 0.16278(18) 1.09666(16) 0.0186(7) Uani 1 1 d . . . H38 H 0.8241 0.1273 1.0797 0.022 Uiso 1 1 calc R . . C39 C 0.7081(2) 0.14118(18) 1.13723(16) 0.0180(7) Uani 1 1 d . . . C40 C 0.6566(2) 0.19502(17) 1.16091(16) 0.0159(7) Uani 1 1 d . . . C41 C 0.9084(2) 0.25065(19) 1.03217(17) 0.0214(8) Uani 1 1 d . . . C42 C 0.9393(3) 0.3277(2) 1.0262(2) 0.0380(11) Uani 1 1 d . . . H42 H 0.9525 0.3351 1.0680 0.046 Uiso 1 1 calc R . . H42A H 0.8913 0.3599 1.0123 0.046 Uiso 1 1 calc R . . H42B H 0.9938 0.3374 0.9945 0.046 Uiso 1 1 calc R . . C43 C 0.9850(2) 0.2024(2) 1.05382(18) 0.0269(9) Uani 1 1 d . . . H43 H 0.9685 0.1527 1.0553 0.032 Uiso 1 1 calc R . . H43A H 0.9953 0.2084 1.0967 0.032 Uiso 1 1 calc R . . H43B H 1.0402 0.2151 1.0233 0.032 Uiso 1 1 calc R . . C44 C 0.8907(3) 0.2397(2) 0.96555(18) 0.0354(10) Uani 1 1 d . . . H44 H 0.9457 0.2512 0.9346 0.043 Uiso 1 1 calc R . . H44A H 0.8419 0.2709 0.9514 0.043 Uiso 1 1 calc R . . H44B H 0.8731 0.1900 0.9683 0.043 Uiso 1 1 calc R . . C45 C 0.6780(2) 0.06239(19) 1.15480(17) 0.0235(8) Uani 1 1 d . . . C46 C 0.6781(3) 0.0369(2) 1.22748(18) 0.0296(9) Uani 1 1 d . . . H46 H 0.6636 -0.0141 1.2392 0.035 Uiso 1 1 calc R . . H46A H 0.6328 0.0631 1.2512 0.035 Uiso 1 1 calc R . . H46B H 0.7380 0.0455 1.2384 0.035 Uiso 1 1 calc R . . C47 C 0.5834(3) 0.0527(2) 1.13777(19) 0.0323(10) Uani 1 1 d . . . H47 H 0.5843 0.0672 1.0912 0.039 Uiso 1 1 calc R . . H47A H 0.5406 0.0821 1.1599 0.039 Uiso 1 1 calc R . . H47B H 0.5647 0.0026 1.1513 0.039 Uiso 1 1 calc R . . C48 C 0.7421(3) 0.0146(2) 1.1197(2) 0.0437(12) Uani 1 1 d . . . H48 H 0.7434 0.0297 1.0731 0.052 Uiso 1 1 calc R . . H48A H 0.7208 -0.0349 1.1329 0.052 Uiso 1 1 calc R . . H48B H 0.8031 0.0184 1.1306 0.052 Uiso 1 1 calc R . . C49 C 0.3172(2) 0.2920(2) 1.33720(18) 0.0248(8) Uani 1 1 d . . . H49 H 0.3140 0.3231 1.2943 0.030 Uiso 1 1 calc R . . C50 C 0.3078(3) 0.3387(2) 1.38776(19) 0.0375(11) Uani 1 1 d . . . H50 H 0.3581 0.3731 1.3784 0.045 Uiso 1 1 calc R . . H50A H 0.3086 0.3089 1.4304 0.045 Uiso 1 1 calc R . . H50B H 0.2506 0.3642 1.3870 0.045 Uiso 1 1 calc R . . H50C H 0.3536 0.1109 1.2499 0.045 Uiso 1 1 d R . . H50D H 0.3654 0.1016 1.3242 0.045 Uiso 1 1 d R . . H50E H 0.4386 0.0691 1.2761 0.045 Uiso 1 1 d R . . C51 C 0.2430(2) 0.2364(2) 1.3497(2) 0.0358(10) Uani 1 1 d . . . H132 H 0.2516 0.2078 1.3161 0.054 Uiso 1 1 calc R . . H133 H 0.1843 0.2599 1.3493 0.054 Uiso 1 1 calc R . . H134 H 0.2447 0.2056 1.3917 0.054 Uiso 1 1 calc R . . C52 C 1.1043(2) 0.07482(19) 0.72431(19) 0.0267(9) Uani 1 1 d . . . H126 H 1.1499 0.0760 0.7528 0.040 Uiso 1 1 calc R . . H127 H 1.1343 0.0722 0.6811 0.040 Uiso 1 1 calc R . . H128 H 1.0648 0.0330 0.7410 0.040 Uiso 1 1 calc R . . C53 C 1.1175(3) 0.1478(2) 0.52297(18) 0.0320(9) Uani 1 1 d . . . H53 H 1.1217 0.1029 0.5533 0.038 Uiso 1 1 calc R . . H53A H 1.1781 0.1681 0.5073 0.038 Uiso 1 1 calc R . . H53B H 1.0892 0.1390 0.4866 0.038 Uiso 1 1 calc R . . C54 C 0.9975(3) 0.2963(2) 0.5105(2) 0.0390(10) Uani 1 1 d . . . H54 H 1.0385 0.3078 0.4699 0.047 Uiso 1 1 calc R . . H54A H 0.9932 0.3374 0.5318 0.047 Uiso 1 1 calc R . . H54B H 0.9375 0.2844 0.5019 0.047 Uiso 1 1 calc R . . C55 C 0.8670(2) 0.29055(17) 0.67089(16) 0.0171(7) Uani 1 1 d . . . H55 H 0.9076 0.3080 0.6303 0.021 Uiso 1 1 calc R . . H55A H 0.8231 0.3286 0.6774 0.021 Uiso 1 1 calc R . . C56 C 0.8156(2) 0.22627(18) 0.66302(15) 0.0160(7) Uani 1 1 d . . . C57 C 0.7219(2) 0.22548(18) 0.67453(16) 0.0170(7) Uani 1 1 d . . . H57 H 0.6914 0.2643 0.6892 0.020 Uiso 1 1 calc R . . C58 C 0.6718(2) 0.16870(18) 0.66489(16) 0.0178(7) Uani 1 1 d . . . C59 C 0.7201(2) 0.11347(18) 0.64135(16) 0.0189(7) Uani 1 1 d . . . H59 H 0.6868 0.0744 0.6346 0.023 Uiso 1 1 calc R . . C60 C 0.8144(2) 0.11251(18) 0.62722(16) 0.0178(7) Uani 1 1 d . . . C61 C 0.8614(2) 0.17008(18) 0.64040(15) 0.0164(7) Uani 1 1 d . . . C62 C 0.5681(2) 0.1643(2) 0.68090(18) 0.0257(8) Uani 1 1 d . . . C63 C 0.5272(2) 0.2352(2) 0.6930(2) 0.0302(9) Uani 1 1 d . . . H63 H 0.4614 0.2299 0.7032 0.036 Uiso 1 1 calc R . . H63A H 0.5426 0.2721 0.6544 0.036 Uiso 1 1 calc R . . H63B H 0.5516 0.2488 0.7291 0.036 Uiso 1 1 calc R . . C64 C 0.5432(3) 0.1072(2) 0.7420(2) 0.0398(11) Uani 1 1 d . . . H64 H 0.4775 0.1059 0.7545 0.048 Uiso 1 1 calc R . . H64A H 0.5727 0.1187 0.7768 0.048 Uiso 1 1 calc R . . H64B H 0.5633 0.0607 0.7334 0.048 Uiso 1 1 calc R . . C65 C 0.5262(2) 0.1446(3) 0.6250(2) 0.0379(11) Uani 1 1 d . . . H65 H 0.5411 0.1817 0.5864 0.045 Uiso 1 1 calc R . . H65A H 0.4604 0.1404 0.6365 0.045 Uiso 1 1 calc R . . H65B H 0.5503 0.0991 0.6163 0.045 Uiso 1 1 calc R . . C66 C 0.8601(2) 0.05391(19) 0.59351(17) 0.0227(8) Uani 1 1 d . . . C67 C 0.7945(3) -0.0068(2) 0.59430(19) 0.0279(9) Uani 1 1 d . . . H67 H 0.7705 -0.0279 0.6389 0.033 Uiso 1 1 calc R . . H67A H 0.8262 -0.0432 0.5735 0.033 Uiso 1 1 calc R . . H67B H 0.7446 0.0117 0.5710 0.033 Uiso 1 1 calc R . . C68 C 0.8901(2) 0.0896(2) 0.52278(17) 0.0275(9) Uani 1 1 d . . . H68 H 0.8368 0.1061 0.5025 0.033 Uiso 1 1 calc R . . H68A H 0.9224 0.0552 0.4999 0.033 Uiso 1 1 calc R . . H68B H 0.9301 0.1302 0.5211 0.033 Uiso 1 1 calc R . . C69 C 0.9416(3) 0.0198(2) 0.62301(19) 0.0279(9) Uani 1 1 d . . . H69 H 0.9675 -0.0157 0.5986 0.034 Uiso 1 1 calc R . . H69A H 0.9223 -0.0033 0.6678 0.034 Uiso 1 1 calc R . . H69B H 0.9872 0.0566 0.6215 0.034 Uiso 1 1 calc R . . C70 C 0.9825(2) 0.34392(18) 0.71494(16) 0.0176(7) Uani 1 1 d . . . H70 H 1.0249 0.3460 0.6747 0.021 Uiso 1 1 calc R . . H70A H 0.9445 0.3868 0.7092 0.021 Uiso 1 1 calc R . . C71 C 1.0365(2) 0.34632(18) 0.76902(16) 0.0165(7) Uani 1 1 d . . . C72 C 1.0364(2) 0.40786(17) 0.79467(16) 0.0171(7) Uani 1 1 d . . . H72 H 1.0012 0.4471 0.7783 0.020 Uiso 1 1 calc R . . C73 C 1.0867(2) 0.41317(18) 0.84385(16) 0.0176(7) Uani 1 1 d . . . C74 C 1.1381(2) 0.35418(19) 0.86621(16) 0.0202(7) Uani 1 1 d . . . H74 H 1.1724 0.3571 0.8998 0.024 Uiso 1 1 calc R . . C75 C 1.1421(2) 0.29082(18) 0.84185(16) 0.0168(7) Uani 1 1 d . . . C76 C 1.0892(2) 0.28865(18) 0.79282(16) 0.0180(7) Uani 1 1 d . . . C77 C 1.0848(2) 0.48262(18) 0.87002(16) 0.0199(7) Uani 1 1 d . . . C78 C 1.1276(3) 0.5428(2) 0.81617(19) 0.0324(9) Uani 1 1 d . . . H78 H 1.1280 0.5871 0.8327 0.039 Uiso 1 1 calc R . . H78A H 1.0924 0.5493 0.7802 0.039 Uiso 1 1 calc R . . H78B H 1.1897 0.5305 0.8013 0.039 Uiso 1 1 calc R . . C79 C 1.1378(3) 0.4771(2) 0.92697(19) 0.0318(9) Uani 1 1 d . . . H79 H 1.1126 0.4382 0.9615 0.038 Uiso 1 1 calc R . . H79A H 1.1333 0.5219 0.9427 0.038 Uiso 1 1 calc R . . H79B H 1.2013 0.4677 0.9131 0.038 Uiso 1 1 calc R . . C80 C 0.9870(2) 0.5019(2) 0.89194(19) 0.0277(9) Uani 1 1 d . . . H80 H 0.9579 0.4624 0.9242 0.033 Uiso 1 1 calc R . . H80A H 0.9538 0.5111 0.8549 0.033 Uiso 1 1 calc R . . H80B H 0.9867 0.5447 0.9108 0.033 Uiso 1 1 calc R . . C81 C 1.2001(2) 0.22733(19) 0.86736(17) 0.0201(8) Uani 1 1 d . . . C82 C 1.2715(2) 0.2123(2) 0.81233(19) 0.0305(9) Uani 1 1 d . . . H82 H 1.3085 0.1721 0.8286 0.037 Uiso 1 1 calc R . . H82A H 1.3102 0.2545 0.7956 0.037 Uiso 1 1 calc R . . H82B H 1.2412 0.2009 0.7778 0.037 Uiso 1 1 calc R . . C83 C 1.1412(2) 0.16026(19) 0.89506(18) 0.0256(8) Uani 1 1 d . . . H83 H 1.1121 0.1466 0.8609 0.031 Uiso 1 1 calc R . . H83A H 1.0947 0.1702 0.9292 0.031 Uiso 1 1 calc R . . H83B H 1.1791 0.1213 0.9127 0.031 Uiso 1 1 calc R . . C84 C 1.2507(3) 0.2425(2) 0.92079(19) 0.0300(9) Uani 1 1 d . . . H84 H 1.2070 0.2518 0.9568 0.036 Uiso 1 1 calc R . . H84A H 1.2903 0.2843 0.9042 0.036 Uiso 1 1 calc R . . H84B H 1.2870 0.2013 0.9356 0.036 Uiso 1 1 calc R . . C85 C 0.8637(2) 0.27453(18) 0.78821(16) 0.0168(7) Uani 1 1 d . . . H85 H 0.8249 0.3170 0.7848 0.020 Uiso 1 1 calc R . . H85A H 0.9037 0.2784 0.8205 0.020 Uiso 1 1 calc R . . C86 C 0.8032(2) 0.21036(18) 0.81474(15) 0.0157(7) Uani 1 1 d . . . C87 C 0.7177(2) 0.22009(18) 0.84709(16) 0.0178(7) Uani 1 1 d . . . H87 H 0.6952 0.2670 0.8442 0.021 Uiso 1 1 calc R . . C88 C 0.6642(2) 0.16381(19) 0.88342(16) 0.0203(8) Uani 1 1 d . . . C89 C 0.7006(3) 0.0961(2) 0.88613(18) 0.0277(9) Uani 1 1 d . . . H89 H 0.6656 0.0569 0.9113 0.033 Uiso 1 1 calc R . . C90 C 0.7850(3) 0.08205(19) 0.85430(18) 0.0261(8) Uani 1 1 d . . . C91 C 0.8362(2) 0.14083(19) 0.81732(16) 0.0190(7) Uani 1 1 d . . . C92 C 0.5747(2) 0.1769(2) 0.92463(17) 0.0234(8) Uani 1 1 d . . . C93 C 0.5985(2) 0.2007(2) 0.98495(17) 0.0252(8) Uani 1 1 d . . . H93 H 0.6310 0.2465 0.9723 0.030 Uiso 1 1 calc R . . H93A H 0.6367 0.1650 1.0071 0.030 Uiso 1 1 calc R . . H93B H 0.5429 0.2059 1.0138 0.030 Uiso 1 1 calc R . . C94 C 0.5150(3) 0.1096(2) 0.9459(2) 0.0383(11) Uani 1 1 d . . . H94 H 0.5464 0.0728 0.9729 0.046 Uiso 1 1 calc R . . H94A H 0.5023 0.0921 0.9079 0.046 Uiso 1 1 calc R . . H94B H 0.4581 0.1208 0.9705 0.046 Uiso 1 1 calc R . . C95 C 0.5194(2) 0.2350(2) 0.88791(19) 0.0321(9) Uani 1 1 d . . . H95 H 0.5018 0.2191 0.8505 0.039 Uiso 1 1 calc R . . H95A H 0.5560 0.2787 0.8735 0.039 Uiso 1 1 calc R . . H95B H 0.4651 0.2444 0.9163 0.039 Uiso 1 1 calc R . . C96 C 0.8205(3) 0.0052(2) 0.8609(2) 0.0492(14) Uani 1 1 d . . . C97 C 0.9108(4) 0.0011(3) 0.8866(3) 0.0736(19) Uani 1 1 d . . . H97 H 0.9034 0.0169 0.9279 0.088 Uiso 1 1 calc R . . H97A H 0.9553 0.0318 0.8558 0.088 Uiso 1 1 calc R . . H97B H 0.9317 -0.0482 0.8927 0.088 Uiso 1 1 calc R . . C98 C 0.7559(4) -0.0481(2) 0.9072(3) 0.080(2) Uani 1 1 d . . . H98 H 0.6969 -0.0462 0.8921 0.096 Uiso 1 1 calc R . . H98A H 0.7492 -0.0364 0.9501 0.096 Uiso 1 1 calc R . . H98B H 0.7801 -0.0962 0.9091 0.096 Uiso 1 1 calc R . . C99 C 0.8320(4) -0.0147(2) 0.7947(3) 0.0705(19) Uani 1 1 d . . . H99 H 0.8730 0.0196 0.7645 0.085 Uiso 1 1 calc R . . H99A H 0.7731 -0.0140 0.7795 0.085 Uiso 1 1 calc R . . H99B H 0.8572 -0.0625 0.7975 0.085 Uiso 1 1 calc R . . C100 C 1.1871(3) 0.2696(2) 0.62667(19) 0.0342(10) Uani 1 1 d . . . H100 H 1.1868 0.2929 0.6646 0.041 Uiso 1 1 calc R . . C101 C 1.2622(3) 0.2143(3) 0.6285(2) 0.0481(13) Uani 1 1 d . . . H101 H 1.2514 0.1796 0.6691 0.072 Uiso 1 1 calc R . . H102 H 1.3207 0.2381 0.6253 0.072 Uiso 1 1 calc R . . H103 H 1.2626 0.1897 0.5924 0.072 Uiso 1 1 calc R . . C102 C 1.2006(3) 0.3271(3) 0.5664(2) 0.0522(13) Uani 1 1 d . . . H104 H 1.1979 0.3057 0.5287 0.078 Uiso 1 1 calc R . . H105 H 1.2596 0.3503 0.5626 0.078 Uiso 1 1 calc R . . H106 H 1.1529 0.3624 0.5690 0.078 Uiso 1 1 calc R . . C103 C 0.9390(6) 0.5083(4) 0.5705(4) 0.128(3) Uani 1 1 d . . . H107 H 0.9377 0.5499 0.5359 0.153 Uiso 1 1 calc R . . H108 H 0.9085 0.4680 0.5600 0.153 Uiso 1 1 calc R . . H109 H 1.0018 0.4960 0.5754 0.153 Uiso 1 1 calc R . . C104 C 0.8921(4) 0.5247(3) 0.6312(2) 0.0524(14) Uani 1 1 d . . . C105 C 0.9236(3) 0.5700(3) 0.6661(2) 0.0484(13) Uani 1 1 d . . . H110 H 0.9794 0.5948 0.6507 0.058 Uiso 1 1 calc R . . C106 C 0.8743(3) 0.5796(2) 0.7233(2) 0.0429(11) Uani 1 1 d . . . H111 H 0.8969 0.6103 0.7476 0.052 Uiso 1 1 calc R . . C107 C 0.7932(3) 0.5451(3) 0.7452(2) 0.0518(13) Uani 1 1 d . . . H112 H 0.7592 0.5522 0.7844 0.062 Uiso 1 1 calc R . . C108 C 0.7612(4) 0.5010(3) 0.7108(3) 0.0639(16) Uani 1 1 d . . . H113 H 0.7050 0.4769 0.7260 0.077 Uiso 1 1 calc R . . C109 C 0.8099(5) 0.4910(3) 0.6541(3) 0.0692(18) Uani 1 1 d . . . H114 H 0.7866 0.4603 0.6302 0.083 Uiso 1 1 calc R . . C110 C 1.1757(6) 0.5059(4) 0.6280(4) 0.132(3) Uani 1 1 d . . . H115 H 1.2283 0.4886 0.6488 0.159 Uiso 1 1 calc R . . H116 H 1.1588 0.4715 0.6031 0.159 Uiso 1 1 calc R . . H117 H 1.1250 0.5117 0.6608 0.159 Uiso 1 1 calc R . . C111 C 1.1982(5) 0.5747(4) 0.5848(3) 0.0762(18) Uani 1 1 d . . . C112 C 1.1944(4) 0.6353(3) 0.6054(3) 0.0632(15) Uani 1 1 d . . . H118 H 1.1733 0.6347 0.6494 0.076 Uiso 1 1 calc R . . C113 C 1.2208(4) 0.7020(4) 0.5639(3) 0.0712(17) Uani 1 1 d . . . H119 H 1.2172 0.7445 0.5807 0.085 Uiso 1 1 calc R . . C114 C 1.2510(4) 0.7047(4) 0.5006(3) 0.0736(18) Uani 1 1 d . . . H120 H 1.2669 0.7488 0.4725 0.088 Uiso 1 1 calc R . . C115 C 1.2582(5) 0.6399(4) 0.4776(3) 0.083(2) Uani 1 1 d . . . H121 H 1.2804 0.6407 0.4337 0.099 Uiso 1 1 calc R . . C116 C 1.2332(5) 0.5753(4) 0.5184(3) 0.093(2) Uani 1 1 d . . . H122 H 1.2391 0.5321 0.5027 0.112 Uiso 1 1 calc R . . Zr1 Zr 0.47722(2) 0.210938(17) 1.258471(15) 0.01474(8) Uani 1 1 d . . . Zr2 Zr 1.02119(2) 0.174227(18) 0.719793(15) 0.01566(8) Uani 1 1 d . . . Al1 Al 0.46803(7) 0.22923(6) 1.40410(5) 0.0203(2) Uani 1 1 d . . . Al2 Al 1.04397(7) 0.21493(6) 0.56648(5) 0.0216(2) Uani 1 1 d . . . N1 N 0.57387(17) 0.31982(14) 1.22608(13) 0.0145(6) Uani 1 1 d . . . N2 N 0.92222(18) 0.27897(15) 0.72486(13) 0.0158(6) Uani 1 1 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0120(11) 0.0223(13) 0.0219(13) 0.0020(10) 0.0024(9) 0.0049(10) O2 0.0096(11) 0.0190(12) 0.0146(12) 0.0005(9) 0.0017(9) -0.0012(9) O3 0.0137(11) 0.0131(12) 0.0221(13) 0.0001(10) -0.0016(9) -0.0003(10) O4 0.0156(12) 0.0151(12) 0.0161(12) -0.0003(9) -0.0011(9) -0.0009(10) O5 0.0157(12) 0.0309(15) 0.0218(14) -0.0094(11) -0.0001(10) -0.0018(11) O6 0.0120(11) 0.0205(13) 0.0153(12) -0.0037(10) -0.0021(9) 0.0011(10) O7 0.0179(12) 0.0228(13) 0.0200(13) -0.0111(10) -0.0064(10) 0.0055(10) O8 0.0199(12) 0.0163(12) 0.0226(13) -0.0053(10) 0.0012(10) 0.0053(10) C1 0.0221(19) 0.024(2) 0.033(2) -0.0011(17) -0.0003(16) -0.0048(16) C2 0.024(2) 0.035(2) 0.025(2) 0.0039(17) 0.0018(16) 0.0066(18) C3 0.029(2) 0.046(3) 0.033(2) -0.017(2) 0.0001(18) 0.004(2) C4 0.0113(16) 0.0168(17) 0.0215(19) -0.0019(14) -0.0037(13) -0.0016(14) C5 0.0132(16) 0.0157(17) 0.0150(17) -0.0022(13) -0.0043(13) 0.0029(13) C6 0.0171(17) 0.0146(17) 0.0176(18) 0.0004(13) -0.0023(13) -0.0021(14) C7 0.0140(16) 0.0161(17) 0.0234(19) -0.0023(14) -0.0023(14) 0.0030(14) C8 0.0162(17) 0.0168(17) 0.0214(19) -0.0022(14) -0.0041(14) 0.0031(14) C9 0.0147(16) 0.0146(17) 0.0146(17) -0.0033(13) -0.0024(13) 0.0004(13) C10 0.0096(15) 0.0189(17) 0.0132(17) -0.0019(13) -0.0007(12) -0.0013(13) C11 0.0113(17) 0.0181(19) 0.046(3) 0.0012(17) -0.0002(16) 0.0027(15) C12 0.018(2) 0.043(3) 0.063(3) -0.006(2) -0.013(2) -0.0006(19) C13 0.0147(19) 0.027(2) 0.071(3) 0.006(2) 0.0081(19) 0.0028(17) C14 0.023(2) 0.026(2) 0.053(3) -0.001(2) 0.0157(19) 0.0063(17) C15 0.0209(18) 0.0194(18) 0.0184(19) 0.0015(14) -0.0015(14) 0.0013(15) C16 0.0258(19) 0.0227(19) 0.021(2) 0.0026(15) -0.0001(15) -0.0044(16) C17 0.0219(19) 0.027(2) 0.0163(19) 0.0025(15) 0.0017(14) 0.0024(16) C18 0.0250(19) 0.0183(19) 0.025(2) 0.0054(15) 0.0005(15) 0.0036(16) C19 0.0158(16) 0.0114(16) 0.0204(18) -0.0047(13) -0.0037(13) 0.0029(13) C20 0.0158(16) 0.0160(17) 0.0128(17) -0.0023(13) 0.0011(13) 0.0026(14) C21 0.0150(16) 0.0170(17) 0.0183(18) -0.0055(14) 0.0000(13) 0.0001(14) C22 0.0162(17) 0.0200(18) 0.0164(18) -0.0011(14) -0.0014(13) 0.0068(14) C23 0.0176(17) 0.0232(19) 0.0170(18) -0.0051(14) -0.0042(13) 0.0068(15) C24 0.0103(16) 0.0205(18) 0.0190(18) -0.0053(14) 0.0017(13) 0.0022(14) C25 0.0118(16) 0.0154(17) 0.0169(17) -0.0034(13) 0.0012(13) 0.0012(13) C26 0.0216(18) 0.0180(18) 0.0186(19) -0.0008(14) -0.0042(14) 0.0081(15) C27 0.034(2) 0.0178(19) 0.033(2) 0.0016(16) 0.0061(17) 0.0084(17) C28 0.031(2) 0.020(2) 0.033(2) 0.0047(17) 0.0023(17) 0.0078(17) C29 0.059(3) 0.027(2) 0.038(3) 0.0019(19) -0.026(2) 0.006(2) C30 0.0169(17) 0.0188(18) 0.0219(19) -0.0023(14) -0.0068(14) 0.0025(14) C31 0.0220(19) 0.033(2) 0.039(2) -0.0121(18) -0.0143(17) 0.0044(17) C32 0.0244(19) 0.0201(19) 0.025(2) -0.0072(15) -0.0033(15) 0.0010(16) C33 0.0119(17) 0.038(2) 0.033(2) -0.0070(18) -0.0036(15) -0.0077(16) C34 0.0138(16) 0.0143(17) 0.0169(18) 0.0000(13) 0.0008(13) 0.0001(13) C35 0.0124(16) 0.0159(17) 0.0154(17) -0.0034(13) -0.0033(13) 0.0026(13) C36 0.0149(16) 0.0138(16) 0.0172(18) 0.0002(13) -0.0030(13) 0.0009(14) C37 0.0145(16) 0.0170(17) 0.0146(17) -0.0016(13) 0.0021(13) 0.0007(14) C38 0.0205(18) 0.0190(18) 0.0147(18) -0.0029(14) 0.0019(13) 0.0044(15) C39 0.0221(18) 0.0142(17) 0.0181(18) -0.0041(14) -0.0024(14) -0.0015(14) C40 0.0141(16) 0.0155(17) 0.0183(18) -0.0034(14) -0.0034(13) 0.0001(14) C41 0.0186(18) 0.0242(19) 0.0185(19) -0.0032(15) 0.0054(14) 0.0024(15) C42 0.027(2) 0.028(2) 0.049(3) -0.0018(19) 0.0203(19) -0.0068(18) C43 0.0175(18) 0.034(2) 0.027(2) -0.0023(17) 0.0009(15) 0.0030(17) C44 0.027(2) 0.055(3) 0.021(2) -0.0025(19) -0.0008(16) 0.007(2) C45 0.028(2) 0.0175(18) 0.023(2) -0.0039(15) 0.0039(15) -0.0038(16) C46 0.035(2) 0.0171(19) 0.034(2) 0.0019(16) -0.0055(18) 0.0017(17) C47 0.049(3) 0.020(2) 0.028(2) -0.0027(16) -0.0060(19) -0.0126(19) C48 0.056(3) 0.020(2) 0.049(3) -0.014(2) 0.022(2) -0.005(2) C49 0.0157(18) 0.032(2) 0.024(2) -0.0009(16) -0.0001(14) 0.0120(16) C50 0.030(2) 0.050(3) 0.030(2) -0.008(2) 0.0010(18) 0.021(2) C51 0.0155(19) 0.051(3) 0.034(2) 0.007(2) -0.0024(16) 0.0049(19) C52 0.024(2) 0.022(2) 0.037(2) -0.0127(17) -0.0059(17) 0.0082(16) C53 0.024(2) 0.050(3) 0.025(2) -0.0172(19) 0.0021(16) -0.0006(19) C54 0.042(3) 0.041(3) 0.030(2) 0.0015(19) -0.0004(19) 0.001(2) C55 0.0166(17) 0.0152(17) 0.0214(19) -0.0059(14) -0.0058(14) 0.0016(14) C56 0.0176(17) 0.0175(17) 0.0134(17) -0.0031(13) -0.0039(13) 0.0008(14) C57 0.0159(17) 0.0168(17) 0.0197(18) -0.0060(14) -0.0046(13) 0.0047(14) C58 0.0153(17) 0.0219(18) 0.0159(18) -0.0048(14) 0.0002(13) 0.0013(14) C59 0.0229(18) 0.0172(18) 0.0191(18) -0.0083(14) -0.0049(14) -0.0004(15) C60 0.0181(17) 0.0181(18) 0.0180(18) -0.0055(14) -0.0030(13) 0.0035(14) C61 0.0165(17) 0.0204(18) 0.0113(17) -0.0004(13) -0.0025(13) 0.0035(14) C62 0.0151(18) 0.034(2) 0.031(2) -0.0152(17) -0.0016(15) -0.0031(16) C63 0.0147(18) 0.036(2) 0.042(2) -0.0129(19) -0.0027(16) 0.0031(17) C64 0.029(2) 0.034(2) 0.050(3) -0.002(2) 0.0127(19) -0.0046(19) C65 0.0150(19) 0.060(3) 0.049(3) -0.036(2) -0.0054(17) -0.0005(19) C66 0.0228(19) 0.0223(19) 0.027(2) -0.0128(16) -0.0054(15) 0.0027(16) C67 0.027(2) 0.024(2) 0.037(2) -0.0188(17) -0.0027(17) 0.0035(17) C68 0.0231(19) 0.038(2) 0.023(2) -0.0137(17) 0.0022(15) -0.0027(17) C69 0.028(2) 0.026(2) 0.033(2) -0.0144(17) -0.0057(17) 0.0085(17) C70 0.0175(17) 0.0151(17) 0.0193(18) -0.0011(14) -0.0023(14) -0.0010(14) C71 0.0157(17) 0.0171(17) 0.0159(18) -0.0026(14) -0.0002(13) -0.0018(14) C72 0.0167(17) 0.0090(16) 0.0236(19) 0.0003(13) -0.0010(14) 0.0000(13) C73 0.0196(17) 0.0148(17) 0.0186(18) -0.0027(14) -0.0033(14) -0.0042(14) C74 0.0166(17) 0.027(2) 0.0178(18) -0.0052(15) -0.0040(14) 0.0016(15) C75 0.0120(16) 0.0198(18) 0.0197(18) -0.0060(14) -0.0026(13) -0.0022(14) C76 0.0161(17) 0.0223(18) 0.0164(18) -0.0087(14) 0.0020(13) 0.0000(14) C77 0.0238(19) 0.0158(18) 0.0202(19) -0.0029(14) -0.0041(14) 0.0012(15) C78 0.045(3) 0.019(2) 0.032(2) -0.0032(17) -0.0043(19) -0.0088(18) C79 0.042(2) 0.021(2) 0.040(2) -0.0157(18) -0.0194(19) 0.0037(18) C80 0.032(2) 0.023(2) 0.032(2) -0.0133(17) -0.0051(17) 0.0022(17) C81 0.0184(17) 0.0212(19) 0.0227(19) -0.0080(15) -0.0050(14) 0.0073(15) C82 0.022(2) 0.038(2) 0.035(2) -0.0150(19) -0.0077(17) 0.0109(18) C83 0.027(2) 0.026(2) 0.026(2) -0.0080(16) -0.0066(16) 0.0100(17) C84 0.030(2) 0.032(2) 0.033(2) -0.0107(18) -0.0184(17) 0.0102(18) C85 0.0166(17) 0.0173(17) 0.0173(18) -0.0062(14) -0.0008(13) 0.0013(14) C86 0.0170(17) 0.0178(17) 0.0121(17) -0.0033(13) -0.0009(13) 0.0007(14) C87 0.0192(17) 0.0162(17) 0.0178(18) -0.0045(14) -0.0001(14) 0.0008(14) C88 0.0221(18) 0.0223(19) 0.0174(18) -0.0077(15) -0.0009(14) -0.0011(15) C89 0.032(2) 0.023(2) 0.023(2) -0.0020(16) 0.0088(16) -0.0042(17) C90 0.032(2) 0.0176(19) 0.025(2) -0.0035(15) 0.0074(16) 0.0016(16) C91 0.0193(18) 0.0230(19) 0.0138(18) -0.0053(14) 0.0034(13) 0.0011(15) C92 0.0166(18) 0.030(2) 0.024(2) -0.0078(16) 0.0023(14) -0.0035(16) C93 0.0225(19) 0.027(2) 0.024(2) -0.0045(16) 0.0038(15) -0.0043(16) C94 0.032(2) 0.040(3) 0.041(3) -0.015(2) 0.0116(19) -0.014(2) C95 0.0193(19) 0.047(3) 0.028(2) -0.0053(19) 0.0013(16) 0.0064(18) C96 0.048(3) 0.017(2) 0.066(3) 0.006(2) 0.029(2) 0.007(2) C97 0.071(4) 0.043(3) 0.081(4) 0.031(3) 0.015(3) 0.026(3) C98 0.092(4) 0.017(2) 0.100(5) 0.013(3) 0.058(4) 0.011(3) C99 0.086(4) 0.019(2) 0.095(5) -0.026(3) 0.047(3) -0.009(3) C100 0.022(2) 0.053(3) 0.030(2) -0.017(2) 0.0024(16) -0.0129(19) C101 0.014(2) 0.090(4) 0.049(3) -0.034(3) -0.0018(18) -0.001(2) C102 0.039(3) 0.070(4) 0.043(3) -0.004(3) 0.006(2) -0.028(3) C103 0.178(9) 0.088(6) 0.100(6) -0.017(5) 0.031(6) 0.036(6) C104 0.071(4) 0.042(3) 0.043(3) -0.012(2) -0.004(3) 0.033(3) C105 0.037(3) 0.040(3) 0.058(3) 0.007(2) 0.002(2) 0.010(2) C106 0.047(3) 0.037(3) 0.045(3) -0.004(2) -0.011(2) 0.010(2) C107 0.047(3) 0.053(3) 0.043(3) 0.010(2) 0.005(2) 0.017(3) C108 0.045(3) 0.038(3) 0.096(5) 0.018(3) -0.012(3) -0.002(3) C109 0.094(5) 0.026(3) 0.101(5) -0.020(3) -0.052(4) 0.023(3) C110 0.180(9) 0.081(6) 0.121(7) -0.010(5) 0.021(6) 0.017(6) C111 0.090(5) 0.065(4) 0.077(5) -0.027(4) -0.005(4) 0.011(4) C112 0.063(4) 0.073(4) 0.054(4) -0.017(3) -0.004(3) -0.002(3) C113 0.059(4) 0.095(5) 0.066(4) -0.027(4) -0.014(3) 0.000(4) C114 0.070(4) 0.099(5) 0.055(4) -0.018(4) -0.014(3) 0.000(4) C115 0.096(5) 0.083(5) 0.075(5) -0.030(4) -0.014(4) 0.019(4) C116 0.112(6) 0.107(6) 0.065(5) -0.027(4) -0.017(4) 0.018(5) Zr1 0.01126(16) 0.01362(17) 0.01738(18) 0.00066(13) -0.00033(12) -0.00070(13) Zr2 0.01426(16) 0.01731(17) 0.01645(18) -0.00602(13) -0.00217(12) 0.00346(13) Al1 0.0157(5) 0.0256(6) 0.0167(6) 0.0007(4) 0.0009(4) 0.0029(5) Al2 0.0189(5) 0.0290(6) 0.0167(6) -0.0058(5) 0.0003(4) -0.0003(5) N1 0.0115(13) 0.0163(14) 0.0148(15) -0.0025(11) -0.0003(11) 0.0017(11) N2 0.0127(14) 0.0197(15) 0.0155(15) -0.0048(12) -0.0020(11) -0.0009(12) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag O1 C49 1.469(4) . ? O1 Al1 1.836(3) . ? O1 Zr1 2.179(2) . ? O2 C10 1.411(4) . ? O2 Al1 1.859(2) . ? O2 Zr1 2.204(2) . ? O3 C25 1.354(4) . ? O3 Zr1 1.967(2) . ? O4 C40 1.363(4) . ? O4 Zr1 1.961(2) . ? O5 C100 1.454(4) . ? O5 Al2 1.833(3) . ? O5 Zr2 2.198(2) . ? O6 C61 1.407(4) . ? O6 Al2 1.868(2) . ? O6 Zr2 2.207(2) . ? O7 C76 1.366(4) . ? O7 Zr2 1.954(2) . ? O8 C91 1.365(4) . ? O8 Zr2 1.963(2) . ? C1 Zr1 2.234(4) . ? C2 Al1 1.963(4) . ? C3 Al1 1.959(4) . ? C4 N1 1.497(4) . ? C4 C5 1.504(4) . ? C5 C10 1.392(4) . ? C5 C6 1.404(4) . ? C6 C7 1.388(4) . ? C7 C8 1.391(5) . ? C7 C11 1.547(5) . ? C8 C9 1.402(4) . ? C9 C10 1.411(4) . ? C9 C15 1.539(5) . ? C11 C12 1.517(6) . ? C11 C13 1.530(5) . ? C11 C14 1.533(5) . ? C15 C16 1.534(5) . ? C15 C18 1.543(5) . ? C15 C17 1.546(5) . ? C19 N1 1.507(4) . ? C19 C20 1.518(4) . ? C20 C21 1.387(5) . ? C20 C25 1.407(5) . ? C21 C22 1.395(5) . ? C22 C23 1.389(5) . ? C22 C26 1.540(5) . ? C23 C24 1.403(5) . ? C24 C25 1.412(4) . ? C24 C30 1.533(5) . ? C26 C29 1.528(5) . ? C26 C28 1.534(5) . ? C26 C27 1.547(5) . ? C30 C33 1.537(5) . ? C30 C31 1.542(5) . ? C30 C32 1.545(5) . ? C34 N1 1.494(4) . ? C34 C35 1.515(4) . ? C35 C40 1.395(4) . ? C35 C36 1.403(4) . ? C36 C37 1.395(4) . ? C37 C38 1.393(5) . ? C37 C41 1.531(4) . ? C38 C39 1.402(5) . ? C39 C40 1.409(5) . ? C39 C45 1.541(5) . ? C41 C42 1.529(5) . ? C41 C43 1.529(5) . ? C41 C44 1.541(5) . ? C45 C47 1.533(5) . ? C45 C46 1.538(5) . ? C45 C48 1.538(5) . ? C49 C51 1.509(5) . ? C49 C50 1.525(5) . ? C52 Zr2 2.254(3) . ? C53 Al2 1.967(4) . ? C54 Al2 1.957(4) . ? C55 N2 1.494(4) . ? C55 C56 1.510(5) . ? C56 C57 1.388(4) . ? C56 C61 1.397(4) . ? C57 C58 1.393(5) . ? C58 C59 1.407(5) . ? C58 C62 1.539(5) . ? C59 C60 1.400(5) . ? C60 C61 1.410(5) . ? C60 C66 1.550(5) . ? C62 C63 1.534(5) . ? C62 C65 1.538(5) . ? C62 C64 1.538(5) . ? C66 C67 1.529(5) . ? C66 C69 1.532(5) . ? C66 C68 1.542(5) . ? C70 C71 1.510(4) . ? C70 N2 1.510(4) . ? C71 C72 1.394(4) . ? C71 C76 1.405(5) . ? C72 C73 1.398(5) . ? C73 C74 1.403(5) . ? C73 C77 1.539(5) . ? C74 C75 1.409(5) . ? C75 C76 1.407(5) . ? C75 C81 1.543(5) . ? C77 C79 1.531(5) . ? C77 C80 1.535(5) . ? C77 C78 1.538(5) . ? C81 C84 1.531(5) . ? C81 C83 1.539(5) . ? C81 C82 1.543(5) . ? C85 N2 1.496(4) . ? C85 C86 1.506(5) . ? C86 C87 1.394(4) . ? C86 C91 1.408(5) . ? C87 C88 1.390(5) . ? C88 C89 1.393(5) . ? C88 C92 1.542(5) . ? C89 C90 1.397(5) . ? C90 C91 1.410(5) . ? C90 C96 1.546(5) . ? C92 C94 1.536(5) . ? C92 C95 1.537(5) . ? C92 C93 1.539(5) . ? C96 C97 1.524(8) . ? C96 C99 1.524(7) . ? C96 C98 1.525(6) . ? C100 C102 1.517(6) . ? C100 C101 1.533(6) . ? C103 C104 1.475(8) . ? C104 C105 1.377(7) . ? C104 C109 1.378(8) . ? C105 C106 1.381(6) . ? C106 C107 1.368(7) . ? C107 C108 1.356(8) . ? C108 C109 1.368(8) . ? C110 C111 1.470(9) . ? C111 C112 1.317(8) . ? C111 C116 1.442(8) . ? C112 C113 1.434(8) . ? C113 C114 1.357(8) . ? C114 C115 1.420(8) . ? C115 C116 1.392(9) . ? Zr1 N1 2.483(3) . ? Zr1 Al1 3.1884(14) . ? Zr2 N2 2.488(3) . ? Zr2 Al2 3.1934(14) . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C49 O1 Al1 126.7(2) . . ? C49 O1 Zr1 127.0(2) . . ? Al1 O1 Zr1 104.79(11) . . ? C10 O2 Al1 132.1(2) . . ? C10 O2 Zr1 118.70(18) . . ? Al1 O2 Zr1 103.07(10) . . ? C25 O3 Zr1 146.6(2) . . ? C40 O4 Zr1 149.3(2) . . ? C100 O5 Al2 127.3(2) . . ? C100 O5 Zr2 127.0(2) . . ? Al2 O5 Zr2 104.44(11) . . ? C61 O6 Al2 132.5(2) . . ? C61 O6 Zr2 118.46(18) . . ? Al2 O6 Zr2 102.86(10) . . ? C76 O7 Zr2 146.4(2) . . ? C91 O8 Zr2 149.4(2) . . ? N1 C4 C5 115.9(3) . . ? C10 C5 C6 119.6(3) . . ? C10 C5 C4 121.8(3) . . ? C6 C5 C4 118.3(3) . . ? C7 C6 C5 120.7(3) . . ? C6 C7 C8 117.7(3) . . ? C6 C7 C11 122.3(3) . . ? C8 C7 C11 120.0(3) . . ? C7 C8 C9 124.5(3) . . ? C8 C9 C10 115.5(3) . . ? C8 C9 C15 119.5(3) . . ? C10 C9 C15 124.7(3) . . ? C5 C10 O2 115.7(3) . . ? C5 C10 C9 121.9(3) . . ? O2 C10 C9 122.4(3) . . ? C12 C11 C13 109.3(3) . . ? C12 C11 C14 110.0(3) . . ? C13 C11 C14 108.2(3) . . ? C12 C11 C7 109.6(3) . . ? C13 C11 C7 111.1(3) . . ? C14 C11 C7 108.6(3) . . ? C16 C15 C9 114.8(3) . . ? C16 C15 C18 106.4(3) . . ? C9 C15 C18 112.4(3) . . ? C16 C15 C17 108.9(3) . . ? C9 C15 C17 106.6(3) . . ? C18 C15 C17 107.6(3) . . ? N1 C19 C20 116.3(3) . . ? C21 C20 C25 119.6(3) . . ? C21 C20 C19 119.0(3) . . ? C25 C20 C19 121.3(3) . . ? C20 C21 C22 122.0(3) . . ? C23 C22 C21 117.0(3) . . ? C23 C22 C26 122.1(3) . . ? C21 C22 C26 120.8(3) . . ? C22 C23 C24 123.8(3) . . ? C23 C24 C25 117.2(3) . . ? C23 C24 C30 121.2(3) . . ? C25 C24 C30 121.5(3) . . ? O3 C25 C20 119.0(3) . . ? O3 C25 C24 120.8(3) . . ? C20 C25 C24 120.3(3) . . ? C29 C26 C28 107.3(3) . . ? C29 C26 C22 112.1(3) . . ? C28 C26 C22 111.2(3) . . ? C29 C26 C27 108.1(3) . . ? C28 C26 C27 110.0(3) . . ? C22 C26 C27 108.1(3) . . ? C24 C30 C33 111.7(3) . . ? C24 C30 C31 111.4(3) . . ? C33 C30 C31 106.8(3) . . ? C24 C30 C32 108.5(3) . . ? C33 C30 C32 109.7(3) . . ? C31 C30 C32 108.7(3) . . ? N1 C34 C35 119.2(3) . . ? C40 C35 C36 119.5(3) . . ? C40 C35 C34 121.7(3) . . ? C36 C35 C34 118.2(3) . . ? C37 C36 C35 121.8(3) . . ? C38 C37 C36 116.5(3) . . ? C38 C37 C41 120.0(3) . . ? C36 C37 C41 123.4(3) . . ? C37 C38 C39 124.5(3) . . ? C38 C39 C40 116.6(3) . . ? C38 C39 C45 121.2(3) . . ? C40 C39 C45 122.2(3) . . ? O4 C40 C35 117.5(3) . . ? O4 C40 C39 121.4(3) . . ? C35 C40 C39 121.1(3) . . ? C42 C41 C43 107.8(3) . . ? C42 C41 C37 112.1(3) . . ? C43 C41 C37 110.7(3) . . ? C42 C41 C44 108.5(3) . . ? C43 C41 C44 109.3(3) . . ? C37 C41 C44 108.4(3) . . ? C47 C45 C46 109.9(3) . . ? C47 C45 C48 107.4(3) . . ? C46 C45 C48 107.8(3) . . ? C47 C45 C39 111.2(3) . . ? C46 C45 C39 108.0(3) . . ? C48 C45 C39 112.5(3) . . ? O1 C49 C51 111.0(3) . . ? O1 C49 C50 108.6(3) . . ? C51 C49 C50 112.2(3) . . ? N2 C55 C56 115.8(3) . . ? C57 C56 C61 120.1(3) . . ? C57 C56 C55 119.3(3) . . ? C61 C56 C55 120.5(3) . . ? C56 C57 C58 121.2(3) . . ? C57 C58 C59 117.1(3) . . ? C57 C58 C62 122.3(3) . . ? C59 C58 C62 120.5(3) . . ? C60 C59 C58 124.1(3) . . ? C59 C60 C61 116.0(3) . . ? C59 C60 C66 119.7(3) . . ? C61 C60 C66 124.1(3) . . ? C56 C61 O6 116.7(3) . . ? C56 C61 C60 121.5(3) . . ? O6 C61 C60 121.8(3) . . ? C63 C62 C65 107.3(3) . . ? C63 C62 C64 108.6(3) . . ? C65 C62 C64 109.8(3) . . ? C63 C62 C58 112.3(3) . . ? C65 C62 C58 110.5(3) . . ? C64 C62 C58 108.3(3) . . ? C67 C66 C69 106.5(3) . . ? C67 C66 C68 107.9(3) . . ? C69 C66 C68 109.6(3) . . ? C67 C66 C60 112.0(3) . . ? C69 C66 C60 114.3(3) . . ? C68 C66 C60 106.4(3) . . ? C71 C70 N2 114.7(3) . . ? C72 C71 C76 119.1(3) . . ? C72 C71 C70 119.4(3) . . ? C76 C71 C70 121.5(3) . . ? C71 C72 C73 121.5(3) . . ? C72 C73 C74 117.4(3) . . ? C72 C73 C77 119.4(3) . . ? C74 C73 C77 123.2(3) . . ? C73 C74 C75 123.9(3) . . ? C76 C75 C74 115.9(3) . . ? C76 C75 C81 121.7(3) . . ? C74 C75 C81 122.3(3) . . ? O7 C76 C71 118.0(3) . . ? O7 C76 C75 119.8(3) . . ? C71 C76 C75 122.2(3) . . ? C79 C77 C80 108.4(3) . . ? C79 C77 C78 108.1(3) . . ? C80 C77 C78 109.0(3) . . ? C79 C77 C73 112.3(3) . . ? C80 C77 C73 110.2(3) . . ? C78 C77 C73 108.9(3) . . ? C84 C81 C83 107.5(3) . . ? C84 C81 C75 111.8(3) . . ? C83 C81 C75 111.0(3) . . ? C84 C81 C82 107.4(3) . . ? C83 C81 C82 109.4(3) . . ? C75 C81 C82 109.6(3) . . ? N2 C85 C86 119.4(3) . . ? C87 C86 C91 119.1(3) . . ? C87 C86 C85 118.6(3) . . ? C91 C86 C85 121.4(3) . . ? C88 C87 C86 122.6(3) . . ? C87 C88 C89 116.4(3) . . ? C87 C88 C92 121.3(3) . . ? C89 C88 C92 122.0(3) . . ? C88 C89 C90 124.4(3) . . ? C89 C90 C91 117.1(3) . . ? C89 C90 C96 120.8(3) . . ? C91 C90 C96 122.1(3) . . ? O8 C91 C86 117.6(3) . . ? O8 C91 C90 121.9(3) . . ? C86 C91 C90 120.4(3) . . ? C94 C92 C95 107.6(3) . . ? C94 C92 C93 108.6(3) . . ? C95 C92 C93 109.3(3) . . ? C94 C92 C88 112.4(3) . . ? C95 C92 C88 111.5(3) . . ? C93 C92 C88 107.5(3) . . ? C97 C96 C99 110.2(4) . . ? C97 C96 C98 107.7(5) . . ? C99 C96 C98 108.9(4) . . ? C97 C96 C90 109.7(4) . . ? C99 C96 C90 108.3(4) . . ? C98 C96 C90 112.1(3) . . ? O5 C100 C102 109.4(3) . . ? O5 C100 C101 110.2(3) . . ? C102 C100 C101 113.0(4) . . ? C105 C104 C109 118.3(5) . . ? C105 C104 C103 125.7(6) . . ? C109 C104 C103 116.0(6) . . ? C104 C105 C106 120.2(5) . . ? C107 C106 C105 120.2(5) . . ? C108 C107 C106 119.9(5) . . ? C107 C108 C109 120.2(5) . . ? C108 C109 C104 121.1(5) . . ? C112 C111 C116 118.7(7) . . ? C112 C111 C110 122.5(7) . . ? C116 C111 C110 118.5(6) . . ? C111 C112 C113 122.5(6) . . ? C114 C113 C112 120.2(6) . . ? C113 C114 C115 118.3(7) . . ? C116 C115 C114 121.1(7) . . ? C115 C116 C111 119.0(7) . . ? O4 Zr1 O3 102.47(9) . . ? O4 Zr1 O1 159.87(9) . . ? O3 Zr1 O1 88.48(9) . . ? O4 Zr1 O2 95.48(9) . . ? O3 Zr1 O2 149.06(9) . . ? O1 Zr1 O2 67.86(8) . . ? O4 Zr1 C1 96.42(12) . . ? O3 Zr1 C1 102.37(12) . . ? O1 Zr1 C1 97.66(12) . . ? O2 Zr1 C1 100.39(12) . . ? O4 Zr1 N1 78.31(9) . . ? O3 Zr1 N1 77.76(9) . . ? O1 Zr1 N1 87.76(9) . . ? O2 Zr1 N1 81.53(9) . . ? C1 Zr1 N1 174.58(12) . . ? O4 Zr1 Al1 130.01(7) . . ? O3 Zr1 Al1 121.51(7) . . ? O1 Zr1 Al1 33.84(6) . . ? O2 Zr1 Al1 34.60(6) . . ? C1 Zr1 Al1 96.16(10) . . ? N1 Zr1 Al1 88.29(7) . . ? O7 Zr2 O8 102.65(10) . . ? O7 Zr2 O5 87.25(10) . . ? O8 Zr2 O5 161.57(9) . . ? O7 Zr2 O6 148.30(9) . . ? O8 Zr2 O6 96.91(9) . . ? O5 Zr2 O6 67.96(9) . . ? O7 Zr2 C52 100.99(12) . . ? O8 Zr2 C52 96.97(12) . . ? O5 Zr2 C52 96.31(12) . . ? O6 Zr2 C52 101.11(11) . . ? O7 Zr2 N2 78.37(9) . . ? O8 Zr2 N2 78.12(9) . . ? O5 Zr2 N2 88.92(9) . . ? O6 Zr2 N2 81.60(8) . . ? C52 Zr2 N2 174.70(12) . . ? O7 Zr2 Al2 120.26(8) . . ? O8 Zr2 Al2 131.64(7) . . ? O5 Zr2 Al2 33.77(6) . . ? O6 Zr2 Al2 34.77(6) . . ? C52 Zr2 Al2 95.72(10) . . ? N2 Zr2 Al2 89.09(7) . . ? O1 Al1 O2 82.94(11) . . ? O1 Al1 C3 116.66(16) . . ? O2 Al1 C3 112.17(14) . . ? O1 Al1 C2 109.15(15) . . ? O2 Al1 C2 114.42(15) . . ? C3 Al1 C2 116.89(18) . . ? O1 Al1 Zr1 41.37(7) . . ? O2 Al1 Zr1 42.33(7) . . ? C3 Al1 Zr1 129.68(13) . . ? C2 Al1 Zr1 113.43(13) . . ? O5 Al2 O6 83.38(11) . . ? O5 Al2 C54 116.37(17) . . ? O6 Al2 C54 112.35(15) . . ? O5 Al2 C53 109.52(15) . . ? O6 Al2 C53 114.89(15) . . ? C54 Al2 C53 116.12(18) . . ? O5 Al2 Zr2 41.79(8) . . ? O6 Al2 Zr2 42.37(7) . . ? C54 Al2 Zr2 129.82(14) . . ? C53 Al2 Zr2 114.06(13) . . ? C34 N1 C4 111.2(2) . . ? C34 N1 C19 107.7(2) . . ? C4 N1 C19 106.7(2) . . ? C34 N1 Zr1 111.93(19) . . ? C4 N1 Zr1 110.97(19) . . ? C19 N1 Zr1 108.04(18) . . ? C55 N2 C85 111.1(3) . . ? C55 N2 C70 106.6(2) . . ? C85 N2 C70 107.2(2) . . ? C55 N2 Zr2 110.46(19) . . ? C85 N2 Zr2 113.45(19) . . ? C70 N2 Zr2 107.71(19) . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N1 C4 C5 C10 -70.8(4) . . . . ? N1 C4 C5 C6 114.9(3) . . . . ? C10 C5 C6 C7 0.0(5) . . . . ? C4 C5 C6 C7 174.5(3) . . . . ? C5 C6 C7 C8 -0.9(5) . . . . ? C5 C6 C7 C11 178.8(3) . . . . ? C6 C7 C8 C9 0.2(5) . . . . ? C11 C7 C8 C9 -179.5(3) . . . . ? C7 C8 C9 C10 1.4(5) . . . . ? C7 C8 C9 C15 -173.0(3) . . . . ? C6 C5 C10 O2 -175.6(3) . . . . ? C4 C5 C10 O2 10.1(4) . . . . ? C6 C5 C10 C9 1.7(5) . . . . ? C4 C5 C10 C9 -172.5(3) . . . . ? Al1 O2 C10 C5 -88.3(3) . . . . ? Zr1 O2 C10 C5 59.0(3) . . . . ? Al1 O2 C10 C9 94.3(4) . . . . ? Zr1 O2 C10 C9 -118.4(3) . . . . ? C8 C9 C10 C5 -2.4(5) . . . . ? C15 C9 C10 C5 171.8(3) . . . . ? C8 C9 C10 O2 174.8(3) . . . . ? C15 C9 C10 O2 -11.1(5) . . . . ? C6 C7 C11 C12 119.1(4) . . . . ? C8 C7 C11 C12 -61.3(4) . . . . ? C6 C7 C11 C13 -1.8(5) . . . . ? C8 C7 C11 C13 177.8(3) . . . . ? C6 C7 C11 C14 -120.7(4) . . . . ? C8 C7 C11 C14 58.9(4) . . . . ? C8 C9 C15 C16 -136.6(3) . . . . ? C10 C9 C15 C16 49.5(4) . . . . ? C8 C9 C15 C18 -14.9(4) . . . . ? C10 C9 C15 C18 171.2(3) . . . . ? C8 C9 C15 C17 102.7(3) . . . . ? C10 C9 C15 C17 -71.2(4) . . . . ? N1 C19 C20 C21 -135.6(3) . . . . ? N1 C19 C20 C25 47.0(4) . . . . ? C25 C20 C21 C22 0.7(5) . . . . ? C19 C20 C21 C22 -176.7(3) . . . . ? C20 C21 C22 C23 0.3(5) . . . . ? C20 C21 C22 C26 177.8(3) . . . . ? C21 C22 C23 C24 -0.6(5) . . . . ? C26 C22 C23 C24 -178.1(3) . . . . ? C22 C23 C24 C25 -0.1(5) . . . . ? C22 C23 C24 C30 -177.2(3) . . . . ? Zr1 O3 C25 C20 -2.9(5) . . . . ? Zr1 O3 C25 C24 176.3(3) . . . . ? C21 C20 C25 O3 177.7(3) . . . . ? C19 C20 C25 O3 -4.9(5) . . . . ? C21 C20 C25 C24 -1.5(5) . . . . ? C19 C20 C25 C24 175.9(3) . . . . ? C23 C24 C25 O3 -178.0(3) . . . . ? C30 C24 C25 O3 -0.9(5) . . . . ? C23 C24 C25 C20 1.2(5) . . . . ? C30 C24 C25 C20 178.3(3) . . . . ? C23 C22 C26 C29 -18.1(5) . . . . ? C21 C22 C26 C29 164.5(3) . . . . ? C23 C22 C26 C28 -138.2(3) . . . . ? C21 C22 C26 C28 44.4(4) . . . . ? C23 C22 C26 C27 100.9(4) . . . . ? C21 C22 C26 C27 -76.5(4) . . . . ? C23 C24 C30 C33 -130.9(3) . . . . ? C25 C24 C30 C33 52.1(4) . . . . ? C23 C24 C30 C31 -11.6(4) . . . . ? C25 C24 C30 C31 171.5(3) . . . . ? C23 C24 C30 C32 108.0(3) . . . . ? C25 C24 C30 C32 -68.9(4) . . . . ? N1 C34 C35 C40 48.7(4) . . . . ? N1 C34 C35 C36 -140.6(3) . . . . ? C40 C35 C36 C37 2.3(5) . . . . ? C34 C35 C36 C37 -168.6(3) . . . . ? C35 C36 C37 C38 -1.7(5) . . . . ? C35 C36 C37 C41 175.3(3) . . . . ? C36 C37 C38 C39 0.0(5) . . . . ? C41 C37 C38 C39 -177.1(3) . . . . ? C37 C38 C39 C40 0.9(5) . . . . ? C37 C38 C39 C45 -178.9(3) . . . . ? Zr1 O4 C40 C35 -9.6(6) . . . . ? Zr1 O4 C40 C39 170.1(3) . . . . ? C36 C35 C40 O4 178.3(3) . . . . ? C34 C35 C40 O4 -11.1(5) . . . . ? C36 C35 C40 C39 -1.4(5) . . . . ? C34 C35 C40 C39 169.2(3) . . . . ? C38 C39 C40 O4 -179.9(3) . . . . ? C45 C39 C40 O4 0.0(5) . . . . ? C38 C39 C40 C35 -0.2(5) . . . . ? C45 C39 C40 C35 179.6(3) . . . . ? C38 C37 C41 C42 -172.5(3) . . . . ? C36 C37 C41 C42 10.6(5) . . . . ? C38 C37 C41 C43 -52.2(4) . . . . ? C36 C37 C41 C43 131.0(3) . . . . ? C38 C37 C41 C44 67.7(4) . . . . ? C36 C37 C41 C44 -109.1(4) . . . . ? C38 C39 C45 C47 -124.4(4) . . . . ? C40 C39 C45 C47 55.8(4) . . . . ? C38 C39 C45 C46 115.0(4) . . . . ? C40 C39 C45 C46 -64.8(4) . . . . ? C38 C39 C45 C48 -3.9(5) . . . . ? C40 C39 C45 C48 176.3(3) . . . . ? Al1 O1 C49 C51 -89.1(3) . . . . ? Zr1 O1 C49 C51 74.4(3) . . . . ? Al1 O1 C49 C50 34.8(4) . . . . ? Zr1 O1 C49 C50 -161.7(2) . . . . ? N2 C55 C56 C57 113.0(3) . . . . ? N2 C55 C56 C61 -71.1(4) . . . . ? C61 C56 C57 C58 1.0(5) . . . . ? C55 C56 C57 C58 176.9(3) . . . . ? C56 C57 C58 C59 -1.7(5) . . . . ? C56 C57 C58 C62 176.4(3) . . . . ? C57 C58 C59 C60 -0.1(5) . . . . ? C62 C58 C59 C60 -178.3(3) . . . . ? C58 C59 C60 C61 2.5(5) . . . . ? C58 C59 C60 C66 -172.3(3) . . . . ? C57 C56 C61 O6 -176.2(3) . . . . ? C55 C56 C61 O6 7.9(4) . . . . ? C57 C56 C61 C60 1.6(5) . . . . ? C55 C56 C61 C60 -174.3(3) . . . . ? Al2 O6 C61 C56 -87.2(3) . . . . ? Zr2 O6 C61 C56 60.0(3) . . . . ? Al2 O6 C61 C60 95.0(4) . . . . ? Zr2 O6 C61 C60 -117.8(3) . . . . ? C59 C60 C61 C56 -3.2(5) . . . . ? C66 C60 C61 C56 171.3(3) . . . . ? C59 C60 C61 O6 174.5(3) . . . . ? C66 C60 C61 O6 -10.9(5) . . . . ? C57 C58 C62 C63 13.1(5) . . . . ? C59 C58 C62 C63 -168.8(3) . . . . ? C57 C58 C62 C65 132.9(4) . . . . ? C59 C58 C62 C65 -49.0(5) . . . . ? C57 C58 C62 C64 -106.9(4) . . . . ? C59 C58 C62 C64 71.3(4) . . . . ? C59 C60 C66 C67 -13.7(5) . . . . ? C61 C60 C66 C67 172.0(3) . . . . ? C59 C60 C66 C69 -134.9(3) . . . . ? C61 C60 C66 C69 50.7(5) . . . . ? C59 C60 C66 C68 104.0(4) . . . . ? C61 C60 C66 C68 -70.4(4) . . . . ? N2 C70 C71 C72 -130.7(3) . . . . ? N2 C70 C71 C76 51.3(4) . . . . ? C76 C71 C72 C73 -0.6(5) . . . . ? C70 C71 C72 C73 -178.7(3) . . . . ? C71 C72 C73 C74 0.5(5) . . . . ? C71 C72 C73 C77 179.5(3) . . . . ? C72 C73 C74 C75 0.3(5) . . . . ? C77 C73 C74 C75 -178.6(3) . . . . ? C73 C74 C75 C76 -0.9(5) . . . . ? C73 C74 C75 C81 179.5(3) . . . . ? Zr2 O7 C76 C71 -17.2(6) . . . . ? Zr2 O7 C76 C75 161.1(3) . . . . ? C72 C71 C76 O7 178.3(3) . . . . ? C70 C71 C76 O7 -3.7(5) . . . . ? C72 C71 C76 C75 0.0(5) . . . . ? C70 C71 C76 C75 178.1(3) . . . . ? C74 C75 C76 O7 -177.5(3) . . . . ? C81 C75 C76 O7 2.2(5) . . . . ? C74 C75 C76 C71 0.7(5) . . . . ? C81 C75 C76 C71 -179.7(3) . . . . ? C72 C73 C77 C79 175.6(3) . . . . ? C74 C73 C77 C79 -5.4(5) . . . . ? C72 C73 C77 C80 54.7(4) . . . . ? C74 C73 C77 C80 -126.3(4) . . . . ? C72 C73 C77 C78 -64.7(4) . . . . ? C74 C73 C77 C78 114.2(4) . . . . ? C76 C75 C81 C84 -179.6(3) . . . . ? C74 C75 C81 C84 0.1(5) . . . . ? C76 C75 C81 C83 -59.6(4) . . . . ? C74 C75 C81 C83 120.1(3) . . . . ? C76 C75 C81 C82 61.4(4) . . . . ? C74 C75 C81 C82 -118.9(4) . . . . ? N2 C85 C86 C87 -142.2(3) . . . . ? N2 C85 C86 C91 48.8(4) . . . . ? C91 C86 C87 C88 1.7(5) . . . . ? C85 C86 C87 C88 -167.5(3) . . . . ? C86 C87 C88 C89 0.1(5) . . . . ? C86 C87 C88 C92 173.2(3) . . . . ? C87 C88 C89 C90 -1.1(6) . . . . ? C92 C88 C89 C90 -174.1(4) . . . . ? C88 C89 C90 C91 0.2(6) . . . . ? C88 C89 C90 C96 179.1(4) . . . . ? Zr2 O8 C91 C86 -11.4(6) . . . . ? Zr2 O8 C91 C90 169.5(3) . . . . ? C87 C86 C91 O8 178.2(3) . . . . ? C85 C86 C91 O8 -12.8(5) . . . . ? C87 C86 C91 C90 -2.6(5) . . . . ? C85 C86 C91 C90 166.3(3) . . . . ? C89 C90 C91 O8 -179.2(3) . . . . ? C96 C90 C91 O8 1.9(6) . . . . ? C89 C90 C91 C86 1.6(5) . . . . ? C96 C90 C91 C86 -177.2(4) . . . . ? C87 C88 C92 C94 164.7(3) . . . . ? C89 C88 C92 C94 -22.6(5) . . . . ? C87 C88 C92 C95 43.8(5) . . . . ? C89 C88 C92 C95 -143.5(4) . . . . ? C87 C88 C92 C93 -75.9(4) . . . . ? C89 C88 C92 C93 96.8(4) . . . . ? C89 C90 C96 C97 -122.6(4) . . . . ? C91 C90 C96 C97 56.2(5) . . . . ? C89 C90 C96 C99 117.1(4) . . . . ? C91 C90 C96 C99 -64.0(5) . . . . ? C89 C90 C96 C98 -3.1(7) . . . . ? C91 C90 C96 C98 175.8(5) . . . . ? Al2 O5 C100 C102 36.6(5) . . . . ? Zr2 O5 C100 C102 -158.5(3) . . . . ? Al2 O5 C100 C101 -88.2(4) . . . . ? Zr2 O5 C100 C101 76.7(4) . . . . ? C109 C104 C105 C106 1.5(7) . . . . ? C103 C104 C105 C106 -178.3(5) . . . . ? C104 C105 C106 C107 -1.2(7) . . . . ? C105 C106 C107 C108 0.5(7) . . . . ? C106 C107 C108 C109 -0.2(8) . . . . ? C107 C108 C109 C104 0.6(8) . . . . ? C105 C104 C109 C108 -1.3(8) . . . . ? C103 C104 C109 C108 178.6(5) . . . . ? C116 C111 C112 C113 2.2(10) . . . . ? C110 C111 C112 C113 176.7(7) . . . . ? C111 C112 C113 C114 0.2(10) . . . . ? C112 C113 C114 C115 -2.0(9) . . . . ? C113 C114 C115 C116 1.4(10) . . . . ? C114 C115 C116 C111 1.0(11) . . . . ? C112 C111 C116 C115 -2.7(11) . . . . ? C110 C111 C116 C115 -177.4(7) . . . . ? C40 O4 Zr1 O3 73.6(4) . . . . ? C40 O4 Zr1 O1 -48.0(5) . . . . ? C40 O4 Zr1 O2 -81.0(4) . . . . ? C40 O4 Zr1 C1 177.8(4) . . . . ? C40 O4 Zr1 N1 -0.9(4) . . . . ? C40 O4 Zr1 Al1 -78.5(4) . . . . ? C25 O3 Zr1 O4 -90.3(4) . . . . ? C25 O3 Zr1 O1 72.6(4) . . . . ? C25 O3 Zr1 O2 33.7(5) . . . . ? C25 O3 Zr1 C1 170.1(4) . . . . ? C25 O3 Zr1 N1 -15.4(4) . . . . ? C25 O3 Zr1 Al1 64.9(4) . . . . ? C49 O1 Zr1 O4 149.3(3) . . . . ? Al1 O1 Zr1 O4 -44.4(3) . . . . ? C49 O1 Zr1 O3 25.6(3) . . . . ? Al1 O1 Zr1 O3 -168.08(12) . . . . ? C49 O1 Zr1 O2 -174.9(3) . . . . ? Al1 O1 Zr1 O2 -8.50(10) . . . . ? C49 O1 Zr1 C1 -76.7(3) . . . . ? Al1 O1 Zr1 C1 89.65(14) . . . . ? C49 O1 Zr1 N1 103.4(3) . . . . ? Al1 O1 Zr1 N1 -90.27(12) . . . . ? C49 O1 Zr1 Al1 -166.4(3) . . . . ? C10 O2 Zr1 O4 20.9(2) . . . . ? Al1 O2 Zr1 O4 176.65(11) . . . . ? C10 O2 Zr1 O3 -104.6(2) . . . . ? Al1 O2 Zr1 O3 51.1(2) . . . . ? C10 O2 Zr1 O1 -147.4(2) . . . . ? Al1 O2 Zr1 O1 8.34(10) . . . . ? C10 O2 Zr1 C1 118.5(2) . . . . ? Al1 O2 Zr1 C1 -85.77(14) . . . . ? C10 O2 Zr1 N1 -56.3(2) . . . . ? Al1 O2 Zr1 N1 99.36(11) . . . . ? C10 O2 Zr1 Al1 -155.7(3) . . . . ? C76 O7 Zr2 O8 -76.9(4) . . . . ? C76 O7 Zr2 O5 87.4(4) . . . . ? C76 O7 Zr2 O6 49.8(5) . . . . ? C76 O7 Zr2 C52 -176.7(4) . . . . ? C76 O7 Zr2 N2 -2.1(4) . . . . ? C76 O7 Zr2 Al2 79.9(4) . . . . ? C91 O8 Zr2 O7 78.1(4) . . . . ? C91 O8 Zr2 O5 -43.1(6) . . . . ? C91 O8 Zr2 O6 -76.8(4) . . . . ? C91 O8 Zr2 C52 -179.0(4) . . . . ? C91 O8 Zr2 N2 3.1(4) . . . . ? C91 O8 Zr2 Al2 -74.9(4) . . . . ? C100 O5 Zr2 O7 23.9(3) . . . . ? Al2 O5 Zr2 O7 -168.38(12) . . . . ? C100 O5 Zr2 O8 147.3(3) . . . . ? Al2 O5 Zr2 O8 -45.0(3) . . . . ? C100 O5 Zr2 O6 -176.3(3) . . . . ? Al2 O5 Zr2 O6 -8.59(10) . . . . ? C100 O5 Zr2 C52 -76.8(3) . . . . ? Al2 O5 Zr2 C52 90.86(14) . . . . ? C100 O5 Zr2 N2 102.4(3) . . . . ? Al2 O5 Zr2 N2 -89.97(12) . . . . ? C100 O5 Zr2 Al2 -167.7(3) . . . . ? C61 O6 Zr2 O7 -106.4(2) . . . . ? Al2 O6 Zr2 O7 49.4(2) . . . . ? C61 O6 Zr2 O8 21.7(2) . . . . ? Al2 O6 Zr2 O8 177.46(11) . . . . ? C61 O6 Zr2 O5 -147.4(2) . . . . ? Al2 O6 Zr2 O5 8.37(10) . . . . ? C61 O6 Zr2 C52 120.2(2) . . . . ? Al2 O6 Zr2 C52 -84.00(14) . . . . ? C61 O6 Zr2 N2 -55.2(2) . . . . ? Al2 O6 Zr2 N2 100.62(11) . . . . ? C61 O6 Zr2 Al2 -155.8(3) . . . . ? C49 O1 Al1 O2 175.8(3) . . . . ? Zr1 O1 Al1 O2 9.42(11) . . . . ? C49 O1 Al1 C3 -72.9(3) . . . . ? Zr1 O1 Al1 C3 120.73(16) . . . . ? C49 O1 Al1 C2 62.4(3) . . . . ? Zr1 O1 Al1 C2 -104.03(15) . . . . ? C49 O1 Al1 Zr1 166.4(3) . . . . ? C10 O2 Al1 O1 141.7(3) . . . . ? Zr1 O2 Al1 O1 -9.24(11) . . . . ? C10 O2 Al1 C3 25.7(3) . . . . ? Zr1 O2 Al1 C3 -125.21(16) . . . . ? C10 O2 Al1 C2 -110.5(3) . . . . ? Zr1 O2 Al1 C2 98.63(16) . . . . ? C10 O2 Al1 Zr1 150.9(3) . . . . ? O4 Zr1 Al1 O1 161.69(14) . . . . ? O3 Zr1 Al1 O1 14.02(14) . . . . ? O2 Zr1 Al1 O1 166.04(16) . . . . ? C1 Zr1 Al1 O1 -94.57(15) . . . . ? N1 Zr1 Al1 O1 88.52(13) . . . . ? O4 Zr1 Al1 O2 -4.36(14) . . . . ? O3 Zr1 Al1 O2 -152.03(13) . . . . ? O1 Zr1 Al1 O2 -166.04(16) . . . . ? C1 Zr1 Al1 O2 99.38(14) . . . . ? N1 Zr1 Al1 O2 -77.52(12) . . . . ? O4 Zr1 Al1 C3 75.12(19) . . . . ? O3 Zr1 Al1 C3 -72.55(19) . . . . ? O1 Zr1 Al1 C3 -86.6(2) . . . . ? O2 Zr1 Al1 C3 79.5(2) . . . . ? C1 Zr1 Al1 C3 178.86(19) . . . . ? N1 Zr1 Al1 C3 1.96(18) . . . . ? O4 Zr1 Al1 C2 -105.51(15) . . . . ? O3 Zr1 Al1 C2 106.82(15) . . . . ? O1 Zr1 Al1 C2 92.80(17) . . . . ? O2 Zr1 Al1 C2 -101.15(17) . . . . ? C1 Zr1 Al1 C2 -1.77(16) . . . . ? N1 Zr1 Al1 C2 -178.67(14) . . . . ? C100 O5 Al2 O6 177.1(3) . . . . ? Zr2 O5 Al2 O6 9.48(11) . . . . ? C100 O5 Al2 C54 -71.2(3) . . . . ? Zr2 O5 Al2 C54 121.18(17) . . . . ? C100 O5 Al2 C53 63.0(3) . . . . ? Zr2 O5 Al2 C53 -104.63(16) . . . . ? C100 O5 Al2 Zr2 167.6(3) . . . . ? C61 O6 Al2 O5 141.3(3) . . . . ? Zr2 O6 Al2 O5 -9.37(11) . . . . ? C61 O6 Al2 C54 25.5(3) . . . . ? Zr2 O6 Al2 C54 -125.21(16) . . . . ? C61 O6 Al2 C53 -110.2(3) . . . . ? Zr2 O6 Al2 C53 99.10(16) . . . . ? C61 O6 Al2 Zr2 150.7(3) . . . . ? O7 Zr2 Al2 O5 13.47(14) . . . . ? O8 Zr2 Al2 O5 162.58(14) . . . . ? O6 Zr2 Al2 O5 165.95(16) . . . . ? C52 Zr2 Al2 O5 -92.80(15) . . . . ? N2 Zr2 Al2 O5 89.43(13) . . . . ? O7 Zr2 Al2 O6 -152.47(13) . . . . ? O8 Zr2 Al2 O6 -3.37(14) . . . . ? O5 Zr2 Al2 O6 -165.95(16) . . . . ? C52 Zr2 Al2 O6 101.25(14) . . . . ? N2 Zr2 Al2 O6 -76.52(12) . . . . ? O7 Zr2 Al2 C54 -72.8(2) . . . . ? O8 Zr2 Al2 C54 76.3(2) . . . . ? O5 Zr2 Al2 C54 -86.3(2) . . . . ? O6 Zr2 Al2 C54 79.7(2) . . . . ? C52 Zr2 Al2 C54 -179.1(2) . . . . ? N2 Zr2 Al2 C54 3.14(19) . . . . ? O7 Zr2 Al2 C53 106.31(16) . . . . ? O8 Zr2 Al2 C53 -104.58(16) . . . . ? O5 Zr2 Al2 C53 92.84(18) . . . . ? O6 Zr2 Al2 C53 -101.22(17) . . . . ? C52 Zr2 Al2 C53 0.03(17) . . . . ? N2 Zr2 Al2 C53 -177.74(15) . . . . ? C35 C34 N1 C4 67.7(4) . . . . ? C35 C34 N1 C19 -175.7(3) . . . . ? C35 C34 N1 Zr1 -57.0(3) . . . . ? C5 C4 N1 C34 -77.3(3) . . . . ? C5 C4 N1 C19 165.5(3) . . . . ? C5 C4 N1 Zr1 48.0(3) . . . . ? C20 C19 N1 C34 54.7(4) . . . . ? C20 C19 N1 C4 174.2(3) . . . . ? C20 C19 N1 Zr1 -66.4(3) . . . . ? O4 Zr1 N1 C34 30.63(19) . . . . ? O3 Zr1 N1 C34 -75.1(2) . . . . ? O1 Zr1 N1 C34 -164.0(2) . . . . ? O2 Zr1 N1 C34 128.1(2) . . . . ? C1 Zr1 N1 C34 16.8(13) . . . . ? Al1 Zr1 N1 C34 162.15(19) . . . . ? O4 Zr1 N1 C4 -94.3(2) . . . . ? O3 Zr1 N1 C4 160.1(2) . . . . ? O1 Zr1 N1 C4 71.1(2) . . . . ? O2 Zr1 N1 C4 3.18(19) . . . . ? C1 Zr1 N1 C4 -108.1(12) . . . . ? Al1 Zr1 N1 C4 37.27(19) . . . . ? O4 Zr1 N1 C19 149.1(2) . . . . ? O3 Zr1 N1 C19 43.37(19) . . . . ? O1 Zr1 N1 C19 -45.55(19) . . . . ? O2 Zr1 N1 C19 -113.50(19) . . . . ? C1 Zr1 N1 C19 135.2(12) . . . . ? Al1 Zr1 N1 C19 -79.41(18) . . . . ? C56 C55 N2 C85 -75.7(3) . . . . ? C56 C55 N2 C70 167.9(3) . . . . ? C56 C55 N2 Zr2 51.1(3) . . . . ? C86 C85 N2 C55 70.6(4) . . . . ? C86 C85 N2 C70 -173.3(3) . . . . ? C86 C85 N2 Zr2 -54.5(3) . . . . ? C71 C70 N2 C55 173.3(3) . . . . ? C71 C70 N2 C85 54.3(3) . . . . ? C71 C70 N2 Zr2 -68.1(3) . . . . ? O7 Zr2 N2 C55 156.2(2) . . . . ? O8 Zr2 N2 C55 -98.0(2) . . . . ? O5 Zr2 N2 C55 68.8(2) . . . . ? O6 Zr2 N2 C55 0.9(2) . . . . ? C52 Zr2 N2 C55 -120.2(12) . . . . ? Al2 Zr2 N2 C55 35.0(2) . . . . ? O7 Zr2 N2 C85 -78.4(2) . . . . ? O8 Zr2 N2 C85 27.4(2) . . . . ? O5 Zr2 N2 C85 -165.8(2) . . . . ? O6 Zr2 N2 C85 126.3(2) . . . . ? C52 Zr2 N2 C85 5.2(13) . . . . ? Al2 Zr2 N2 C85 160.43(19) . . . . ? O7 Zr2 N2 C70 40.15(19) . . . . ? O8 Zr2 N2 C70 145.9(2) . . . . ? O5 Zr2 N2 C70 -47.26(19) . . . . ? O6 Zr2 N2 C70 -115.14(19) . . . . ? C52 Zr2 N2 C70 123.7(12) . . . . ? Al2 Zr2 N2 C70 -81.04(18) . . . . ? _diffrn_measured_fraction_theta_max 0.996 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.996 _refine_diff_density_max 1.175 _refine_diff_density_min -0.645 _refine_diff_density_rms 0.092 _database_code_depnum_ccdc_archive 'CCDC 918274' ####################################################################### # # 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_SXigarashi-3 #TrackingRef 'CIF.cif' #============================================================================== # CHEMICAL DATA _chemical_formula_sum 'C51 H82 Al Hf N O4' _chemical_formula_moiety 'C51 H82 Al Hf N O4' _chemical_formula_weight 978.68 _chemical_melting_point ? #============================================================================== # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_space_group_name_Hall '-P 2yn' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +X,+Y,+Z 2 1/2-X,1/2+Y,1/2-Z 3 -X,-Y,-Z 4 1/2+X,1/2-Y,1/2+Z #------------------------------------------------------------------------------ _cell_length_a 20.154(7) _cell_length_b 11.472(4) _cell_length_c 22.293(8) _cell_angle_alpha 90.0000 _cell_angle_beta 96.085(3) _cell_angle_gamma 90.0000 _cell_volume 5125(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 11598 _cell_measurement_theta_min 1.80 _cell_measurement_theta_max 27.50 _cell_measurement_temperature 293 #------------------------------------------------------------------------------ _exptl_crystal_description prism _exptl_crystal_colour colorless _exptl_crystal_size_max 0.260 _exptl_crystal_size_mid 0.170 _exptl_crystal_size_min 0.150 _exptl_crystal_density_diffrn 1.268 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2048.00 _exptl_absorpt_coefficient_mu 2.089 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'REQAB (Rigaku, 1998)' _exptl_absorpt_correction_T_min 0.579 _exptl_absorpt_correction_T_max 0.731 #============================================================================== # EXPERIMENTAL DATA _diffrn_ambient_temperature 293 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.71075 _diffrn_measurement_device_type 'Rigaku XtaLAB mini' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 6.827 _diffrn_reflns_number 52775 _diffrn_reflns_av_R_equivalents 0.0940 _diffrn_reflns_theta_max 27.48 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 28 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% ? #============================================================================== # REFINEMENT DATA _refine_special_details ; Refinement was performed using all reflections. The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11735 _reflns_number_gt 8991 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0491 _refine_ls_wR_factor_ref 0.0932 _refine_ls_number_restraints ? _refine_ls_hydrogen_treatment constr _refine_ls_number_reflns 11735 _refine_ls_number_parameters 605 _refine_ls_goodness_of_fit_ref 1.246 _refine_ls_weighting_scheme sigma _refine_ls_weighting_details 'w = 1/\s^2^(Fo^2^)' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _refine_ls_shift/su_max 0.000 _refine_diff_density_max 2.170 _refine_diff_density_min -2.130 _refine_ls_extinction_method none _refine_ls_extinction_coef ? 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) ; Al Al 0.0645 0.0514 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4) ; Hf Hf -0.5830 6.1852 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 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) ; #============================================================================== # 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 Hf1 Hf 0.203610(10) 0.18916(2) 0.445820(10) 0.01274(5) Uani 1.0 4 d . . . Al1 Al 0.09570(7) 0.33452(13) 0.50884(7) 0.0153(4) Uani 1.0 4 d . . . O1 O 0.13965(16) 0.3424(3) 0.44083(14) 0.0152(9) Uani 1.0 4 d . . . O2 O 0.15696(15) 0.2155(3) 0.52909(14) 0.0124(9) Uani 1.0 4 d . . . O3 O 0.24542(16) 0.2527(3) 0.37678(14) 0.0147(9) Uani 1.0 4 d . . . O4 O 0.26499(16) 0.0672(3) 0.48096(14) 0.0160(9) Uani 1.0 4 d . . . N1 N 0.29082(18) 0.3066(4) 0.49966(16) 0.0116(10) Uani 1.0 4 d . . . C1 C 0.1305(3) 0.0628(5) 0.3982(3) 0.0182(14) Uani 1.0 4 d . . . C2 C 0.0031(3) 0.2862(5) 0.4853(3) 0.0236(15) Uani 1.0 4 d . . . C3 C 0.1120(3) 0.4568(5) 0.5701(3) 0.0249(15) Uani 1.0 4 d . . . C4 C 0.2743(3) 0.3417(4) 0.5613(2) 0.0145(13) Uani 1.0 4 d . . . C5 C 0.2521(3) 0.2448(5) 0.6001(3) 0.0156(13) Uani 1.0 4 d . . . C6 C 0.2901(3) 0.2170(5) 0.6543(2) 0.0163(13) Uani 1.0 4 d . . . C7 C 0.2692(3) 0.1352(5) 0.6934(3) 0.0177(14) Uani 1.0 4 d . . . C8 C 0.2066(3) 0.0860(5) 0.6780(2) 0.0174(14) Uani 1.0 4 d . . . C9 C 0.1649(3) 0.1100(5) 0.6259(2) 0.0149(13) Uani 1.0 4 d . . . C10 C 0.1906(3) 0.1882(5) 0.5851(2) 0.0139(12) Uani 1.0 4 d . . . C11 C 0.3105(3) 0.0976(5) 0.7519(3) 0.0195(14) Uani 1.0 4 d . . . C12 C 0.2731(3) 0.1311(5) 0.8066(3) 0.0281(16) Uani 1.0 4 d . . . C13 C 0.3798(3) 0.1583(5) 0.7600(3) 0.0248(15) Uani 1.0 4 d . . . C14 C 0.3211(3) -0.0348(5) 0.7517(3) 0.0252(16) Uani 1.0 4 d . . . C15 C 0.0925(3) 0.0622(5) 0.6193(3) 0.0186(14) Uani 1.0 4 d . . . C16 C 0.0665(3) 0.0225(5) 0.5548(3) 0.0199(14) Uani 1.0 4 d . . . C17 C 0.0475(3) 0.1595(5) 0.6402(3) 0.0266(16) Uani 1.0 4 d . . . C18 C 0.0857(3) -0.0455(5) 0.6597(3) 0.0252(16) Uani 1.0 4 d . . . C19 C 0.2969(3) 0.4167(4) 0.4647(2) 0.0139(13) Uani 1.0 4 d . . . C20 C 0.3247(3) 0.4011(4) 0.4048(2) 0.0129(12) Uani 1.0 4 d . . . C21 C 0.3808(3) 0.4656(4) 0.3931(3) 0.0157(13) Uani 1.0 4 d . . . C22 C 0.4089(3) 0.4537(5) 0.3391(3) 0.0156(13) Uani 1.0 4 d . . . C23 C 0.3765(3) 0.3793(5) 0.2954(3) 0.0190(14) Uani 1.0 4 d . . . C24 C 0.3198(3) 0.3133(5) 0.3038(2) 0.0132(12) Uani 1.0 4 d . . . C25 C 0.2960(3) 0.3224(5) 0.3616(2) 0.0124(12) Uani 1.0 4 d . . . C26 C 0.4730(3) 0.5173(5) 0.3267(3) 0.0179(14) Uani 1.0 4 d . . . C27 C 0.4603(3) 0.5967(5) 0.2714(3) 0.0264(16) Uani 1.0 4 d . . . C28 C 0.5267(3) 0.4262(5) 0.3158(3) 0.0242(15) Uani 1.0 4 d . . . C29 C 0.5014(3) 0.5918(5) 0.3807(3) 0.0244(15) Uani 1.0 4 d . . . C30 C 0.2858(3) 0.2341(5) 0.2537(3) 0.0173(14) Uani 1.0 4 d . . . C31 C 0.3199(3) 0.2429(5) 0.1958(3) 0.0274(16) Uani 1.0 4 d . . . C32 C 0.2880(3) 0.1059(5) 0.2731(3) 0.0225(15) Uani 1.0 4 d . . . C33 C 0.2133(3) 0.2723(5) 0.2389(3) 0.0213(14) Uani 1.0 4 d . . . C34 C 0.3575(3) 0.2484(4) 0.5039(3) 0.0144(13) Uani 1.0 4 d . . . C35 C 0.3652(3) 0.1320(4) 0.5345(3) 0.0147(13) Uani 1.0 4 d . . . C36 C 0.4233(3) 0.1107(4) 0.5733(3) 0.0157(13) Uani 1.0 4 d . . . C37 C 0.4391(3) 0.0004(5) 0.5966(3) 0.0160(13) Uani 1.0 4 d . . . C38 C 0.3924(3) -0.0886(5) 0.5796(2) 0.0174(14) Uani 1.0 4 d . . . C39 C 0.3333(3) -0.0726(4) 0.5416(2) 0.0137(12) Uani 1.0 4 d . . . C40 C 0.3198(3) 0.0420(5) 0.5190(3) 0.0162(13) Uani 1.0 4 d . . . C41 C 0.5047(3) -0.0281(5) 0.6346(3) 0.0187(14) Uani 1.0 4 d . . . C42 C 0.5465(3) 0.0815(5) 0.6503(3) 0.0271(16) Uani 1.0 4 d . . . C43 C 0.5451(3) -0.1106(5) 0.5976(3) 0.0268(16) Uani 1.0 4 d . . . C44 C 0.4927(3) -0.0881(5) 0.6941(3) 0.0244(15) Uani 1.0 4 d . . . C45 C 0.2870(3) -0.1759(5) 0.5234(3) 0.0168(13) Uani 1.0 4 d . . . C46 C 0.3113(3) -0.2898(4) 0.5538(3) 0.0236(15) Uani 1.0 4 d . . . C47 C 0.2172(3) -0.1511(5) 0.5428(3) 0.0265(16) Uani 1.0 4 d . . . C48 C 0.2823(3) -0.1938(5) 0.4548(3) 0.0288(16) Uani 1.0 4 d . . . C49 C 0.1234(3) 0.4193(5) 0.3893(3) 0.0197(14) Uani 1.0 4 d . . . C50 C 0.1007(3) 0.5377(5) 0.4110(3) 0.0278(16) Uani 1.0 4 d . . . C51 C 0.0715(3) 0.3620(5) 0.3437(3) 0.0307(17) Uani 1.0 4 d . . . H1 H 0.0871 0.0983 0.3924 0.0218 Uiso 1.0 4 calc R . . H2 H 0.1445 0.0428 0.3597 0.0218 Uiso 1.0 4 calc R . . H3 H 0.1284 -0.0065 0.4221 0.0218 Uiso 1.0 4 calc R . . H4 H 0.0032 0.2112 0.4662 0.0286 Uiso 1.0 4 calc R . . H5 H -0.0208 0.2814 0.5203 0.0285 Uiso 1.0 4 calc R . . H6 H -0.0184 0.3419 0.4575 0.0286 Uiso 1.0 4 calc R . . H7 H 0.1585 0.4585 0.5849 0.0301 Uiso 1.0 4 calc R . . H8 H 0.0992 0.5309 0.5524 0.0302 Uiso 1.0 4 calc R . . H9 H 0.0860 0.4413 0.6029 0.0301 Uiso 1.0 4 calc R . . H10 H 0.3133 0.3777 0.5829 0.0175 Uiso 1.0 4 calc R . . H11 H 0.2382 0.3979 0.5562 0.0174 Uiso 1.0 4 calc R . . H12 H 0.3308 0.2542 0.6638 0.0194 Uiso 1.0 4 calc R . . H13 H 0.1914 0.0325 0.7048 0.0212 Uiso 1.0 4 calc R . . H14 H 0.2671 0.2141 0.8069 0.0337 Uiso 1.0 4 calc R . . H15 H 0.2304 0.0935 0.8035 0.0337 Uiso 1.0 4 calc R . . H16 H 0.2988 0.1073 0.8433 0.0338 Uiso 1.0 4 calc R . . H17 H 0.3735 0.2411 0.7615 0.0290 Uiso 1.0 4 calc R . . H18 H 0.4046 0.1394 0.7268 0.0289 Uiso 1.0 4 calc R . . H19 H 0.4040 0.1324 0.7970 0.0290 Uiso 1.0 4 calc R . . H20 H 0.3444 -0.0560 0.7179 0.0300 Uiso 1.0 4 calc R . . H21 H 0.2785 -0.0731 0.7484 0.0301 Uiso 1.0 4 calc R . . H22 H 0.3468 -0.0585 0.7884 0.0300 Uiso 1.0 4 calc R . . H23 H 0.0918 -0.0431 0.5432 0.0236 Uiso 1.0 4 calc R . . H24 H 0.0707 0.0856 0.5273 0.0236 Uiso 1.0 4 calc R . . H25 H 0.0204 0.0009 0.5540 0.0236 Uiso 1.0 4 calc R . . H26 H 0.0506 0.2270 0.6152 0.0322 Uiso 1.0 4 calc R . . H27 H 0.0021 0.1329 0.6369 0.0321 Uiso 1.0 4 calc R . . H28 H 0.0616 0.1793 0.6815 0.0321 Uiso 1.0 4 calc R . . H29 H 0.0404 -0.0728 0.6546 0.0300 Uiso 1.0 4 calc R . . H30 H 0.0978 -0.0253 0.7012 0.0300 Uiso 1.0 4 calc R . . H31 H 0.1148 -0.1059 0.6481 0.0300 Uiso 1.0 4 calc R . . H32 H 0.3259 0.4691 0.4896 0.0166 Uiso 1.0 4 calc R . . H33 H 0.2526 0.4503 0.4577 0.0166 Uiso 1.0 4 calc R . . H34 H 0.3998 0.5172 0.4222 0.0189 Uiso 1.0 4 calc R . . H35 H 0.3937 0.3737 0.2585 0.0232 Uiso 1.0 4 calc R . . H36 H 0.4451 0.5509 0.2366 0.0318 Uiso 1.0 4 calc R . . H37 H 0.5011 0.6355 0.2647 0.0318 Uiso 1.0 4 calc R . . H38 H 0.4271 0.6537 0.2782 0.0320 Uiso 1.0 4 calc R . . H39 H 0.5126 0.3824 0.2799 0.0294 Uiso 1.0 4 calc R . . H40 H 0.5678 0.4655 0.3108 0.0293 Uiso 1.0 4 calc R . . H41 H 0.5333 0.3742 0.3496 0.0293 Uiso 1.0 4 calc R . . H42 H 0.5383 0.6369 0.3696 0.0299 Uiso 1.0 4 calc R . . H43 H 0.4674 0.6432 0.3924 0.0298 Uiso 1.0 4 calc R . . H44 H 0.5163 0.5417 0.4139 0.0298 Uiso 1.0 4 calc R . . H45 H 0.3663 0.2611 0.2056 0.0333 Uiso 1.0 4 calc R . . H46 H 0.2988 0.3036 0.1710 0.0332 Uiso 1.0 4 calc R . . H47 H 0.3157 0.1702 0.1744 0.0331 Uiso 1.0 4 calc R . . H48 H 0.3335 0.0803 0.2799 0.0271 Uiso 1.0 4 calc R . . H49 H 0.2646 0.0593 0.2419 0.0269 Uiso 1.0 4 calc R . . H50 H 0.2671 0.0976 0.3096 0.0269 Uiso 1.0 4 calc R . . H51 H 0.2121 0.3514 0.2247 0.0251 Uiso 1.0 4 calc R . . H52 H 0.1903 0.2673 0.2745 0.0250 Uiso 1.0 4 calc R . . H53 H 0.1918 0.2225 0.2082 0.0251 Uiso 1.0 4 calc R . . H54 H 0.3684 0.2386 0.4629 0.0171 Uiso 1.0 4 calc R . . H55 H 0.3891 0.3015 0.5253 0.0171 Uiso 1.0 4 calc R . . H56 H 0.4525 0.1722 0.5834 0.0187 Uiso 1.0 4 calc R . . H57 H 0.4011 -0.1626 0.5955 0.0211 Uiso 1.0 4 calc R . . H58 H 0.5188 0.1403 0.6655 0.0315 Uiso 1.0 4 calc R . . H59 H 0.5638 0.1097 0.6145 0.0315 Uiso 1.0 4 calc R . . H60 H 0.5828 0.0637 0.6803 0.0315 Uiso 1.0 4 calc R . . H61 H 0.5529 -0.0727 0.5606 0.0320 Uiso 1.0 4 calc R . . H62 H 0.5871 -0.1290 0.6201 0.0320 Uiso 1.0 4 calc R . . H63 H 0.5204 -0.1811 0.5887 0.0320 Uiso 1.0 4 calc R . . H64 H 0.5346 -0.1065 0.7168 0.0285 Uiso 1.0 4 calc R . . H65 H 0.4678 -0.1586 0.6854 0.0286 Uiso 1.0 4 calc R . . H66 H 0.4678 -0.0368 0.7173 0.0286 Uiso 1.0 4 calc R . . H67 H 0.3592 -0.2907 0.5590 0.0285 Uiso 1.0 4 calc R . . H68 H 0.2953 -0.3543 0.5290 0.0285 Uiso 1.0 4 calc R . . H69 H 0.2948 -0.2960 0.5925 0.0285 Uiso 1.0 4 calc R . . H70 H 0.1884 -0.2158 0.5313 0.0323 Uiso 1.0 4 calc R . . H71 H 0.2205 -0.1412 0.5858 0.0322 Uiso 1.0 4 calc R . . H72 H 0.1992 -0.0816 0.5234 0.0322 Uiso 1.0 4 calc R . . H73 H 0.3257 -0.2118 0.4432 0.0348 Uiso 1.0 4 calc R . . H74 H 0.2525 -0.2573 0.4437 0.0346 Uiso 1.0 4 calc R . . H75 H 0.2658 -0.1242 0.4345 0.0347 Uiso 1.0 4 calc R . . H76 H 0.1642 0.4313 0.3698 0.0236 Uiso 1.0 4 calc R . . H77 H 0.1358 0.5716 0.4379 0.0335 Uiso 1.0 4 calc R . . H78 H 0.0618 0.5272 0.4319 0.0336 Uiso 1.0 4 calc R . . H79 H 0.0901 0.5885 0.3771 0.0336 Uiso 1.0 4 calc R . . H80 H 0.0315 0.3475 0.3624 0.0366 Uiso 1.0 4 calc R . . H81 H 0.0885 0.2897 0.3300 0.0365 Uiso 1.0 4 calc R . . H82 H 0.0617 0.4135 0.3100 0.0365 Uiso 1.0 4 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_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Hf1 0.01182(10) 0.01412(10) 0.01210(10) -0.00085(9) 0.00044(7) 0.00005(9) Al1 0.0138(8) 0.0176(9) 0.0146(8) 0.0019(6) 0.0023(6) 0.0011(7) O1 0.0166(18) 0.0158(19) 0.0132(18) 0.0017(14) 0.0014(15) 0.0025(14) O2 0.0126(17) 0.0161(19) 0.0087(16) 0.0013(14) 0.0018(13) 0.0025(14) O3 0.0138(18) 0.0163(18) 0.0147(18) -0.0031(15) 0.0043(14) 0.0003(15) O4 0.0160(18) 0.0162(18) 0.0150(18) -0.0011(15) -0.0028(14) -0.0009(15) N1 0.011(2) 0.013(2) 0.0102(19) -0.0004(17) 0.0004(16) 0.0002(18) C1 0.019(3) 0.015(3) 0.020(3) -0.006(3) 0.001(3) 0.003(3) C2 0.018(3) 0.028(4) 0.025(3) 0.006(3) 0.004(3) 0.002(3) C3 0.022(3) 0.027(3) 0.026(3) 0.005(3) 0.002(3) -0.003(3) C4 0.014(3) 0.017(3) 0.012(3) 0.000(2) 0.001(2) 0.001(2) C5 0.015(3) 0.016(3) 0.016(3) 0.001(2) 0.004(2) -0.005(2) C6 0.011(3) 0.021(3) 0.016(3) 0.001(2) -0.000(2) -0.002(2) C7 0.022(3) 0.019(3) 0.013(3) 0.005(3) 0.003(3) -0.002(2) C8 0.021(3) 0.020(3) 0.012(3) -0.004(3) 0.005(2) 0.003(2) C9 0.017(3) 0.015(3) 0.013(3) 0.002(2) 0.002(2) -0.001(2) C10 0.017(3) 0.017(3) 0.008(3) 0.002(3) 0.0022(19) 0.001(2) C11 0.022(3) 0.023(3) 0.014(3) 0.008(3) 0.001(3) 0.000(3) C12 0.029(4) 0.037(4) 0.018(3) 0.009(3) 0.002(3) -0.002(3) C13 0.026(3) 0.023(3) 0.023(3) 0.003(3) -0.007(3) 0.000(3) C14 0.026(4) 0.030(4) 0.019(3) 0.008(3) -0.001(3) -0.000(3) C15 0.016(3) 0.022(3) 0.018(3) -0.004(3) 0.004(2) 0.003(3) C16 0.014(3) 0.026(3) 0.019(3) -0.005(3) -0.001(3) 0.004(3) C17 0.019(3) 0.039(4) 0.022(3) -0.003(3) 0.004(3) -0.000(3) C18 0.026(3) 0.026(3) 0.023(3) -0.005(3) 0.001(3) 0.008(3) C19 0.013(3) 0.012(3) 0.016(3) 0.0012(19) 0.001(2) -0.000(2) C20 0.011(3) 0.012(3) 0.016(3) 0.0026(19) 0.004(2) 0.002(2) C21 0.017(3) 0.011(3) 0.020(3) 0.001(2) 0.003(2) -0.001(2) C22 0.016(3) 0.013(3) 0.018(3) -0.000(2) 0.003(2) 0.002(2) C23 0.019(3) 0.021(3) 0.017(3) 0.003(3) 0.006(3) -0.000(3) C24 0.011(3) 0.014(3) 0.014(3) 0.004(2) -0.0014(19) -0.000(2) C25 0.007(3) 0.014(3) 0.016(3) 0.0005(19) -0.0003(19) 0.001(2) C26 0.014(3) 0.018(3) 0.022(3) -0.002(2) 0.003(3) -0.002(3) C27 0.021(3) 0.032(4) 0.027(3) -0.006(3) 0.005(3) 0.009(3) C28 0.019(3) 0.025(3) 0.029(3) -0.000(3) 0.006(3) 0.002(3) C29 0.020(3) 0.022(3) 0.033(4) -0.011(3) 0.010(3) -0.005(3) C30 0.018(3) 0.015(3) 0.018(3) 0.003(2) 0.000(3) -0.001(2) C31 0.028(4) 0.035(4) 0.019(3) -0.003(3) 0.005(3) -0.008(3) C32 0.023(3) 0.021(3) 0.024(3) 0.007(3) 0.002(3) -0.002(3) C33 0.020(3) 0.023(3) 0.020(3) 0.004(3) -0.004(3) -0.005(3) C34 0.008(3) 0.016(3) 0.019(3) 0.002(2) -0.001(2) 0.000(2) C35 0.015(3) 0.013(3) 0.017(3) 0.004(2) 0.006(2) -0.000(2) C36 0.011(3) 0.013(3) 0.023(3) -0.001(2) 0.002(2) -0.001(2) C37 0.016(3) 0.016(3) 0.015(3) 0.002(2) 0.001(2) -0.001(2) C38 0.022(3) 0.014(3) 0.017(3) 0.007(2) 0.004(3) -0.001(2) C39 0.017(3) 0.011(3) 0.013(3) 0.004(2) 0.004(2) -0.001(2) C40 0.016(3) 0.018(3) 0.015(3) 0.001(2) 0.001(2) -0.001(2) C41 0.022(3) 0.014(3) 0.021(3) 0.005(3) 0.002(3) -0.001(3) C42 0.021(3) 0.024(3) 0.034(4) 0.001(3) -0.009(3) -0.001(3) C43 0.019(3) 0.039(4) 0.022(3) 0.011(3) 0.000(3) -0.001(3) C44 0.022(3) 0.025(3) 0.024(3) 0.006(3) -0.005(3) 0.003(3) C45 0.019(3) 0.011(3) 0.021(3) 0.001(2) 0.002(3) -0.001(2) C46 0.026(3) 0.015(3) 0.029(3) -0.003(3) 0.003(3) 0.001(3) C47 0.021(3) 0.012(3) 0.048(4) 0.000(3) 0.009(3) 0.002(3) C48 0.041(4) 0.023(3) 0.022(3) -0.005(3) 0.005(3) -0.003(3) C49 0.016(3) 0.026(3) 0.017(3) 0.002(3) 0.001(2) 0.010(3) C50 0.032(4) 0.022(3) 0.030(4) 0.008(3) 0.006(3) 0.008(3) C51 0.029(4) 0.039(4) 0.024(3) 0.002(3) -0.002(3) 0.008(3) #============================================================================== _computing_data_collection 'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)' _computing_cell_refinement 'CrystalClear-SM Expert 2.0 r15' _computing_data_reduction 'CrystalClear-SM Expert 2.0 r15' _computing_structure_solution 'DIRDIF99-PATTY (Gould, et al., 1999)' _computing_structure_refinement 'CRYSTALS (Carruthers, et al., 1999)' _computing_publication_material 'CrystalStructure 4.0 (Rigaku, 2010)' _computing_molecular_graphics 'CrystalStructure 4.0' #============================================================================== # MOLECULAR GEOMETRY _geom_special_details ; ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY ; 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 Hf1 Al1 3.1831(17) yes . . Hf1 O1 2.176(4) yes . . Hf1 O2 2.189(4) yes . . Hf1 O3 1.971(4) yes . . Hf1 O4 1.974(4) yes . . Hf1 N1 2.428(4) yes . . Hf1 C1 2.252(5) yes . . Al1 O1 1.837(4) yes . . Al1 O2 1.864(4) yes . . Al1 C2 1.965(5) yes . . Al1 C3 1.962(6) yes . . O1 C49 1.457(6) yes . . O2 C10 1.393(6) yes . . O3 C25 1.366(6) yes . . O4 C40 1.351(6) yes . . N1 C4 1.502(6) yes . . N1 C19 1.496(6) yes . . N1 C34 1.495(6) yes . . C4 C5 1.506(7) yes . . C5 C6 1.396(7) yes . . C5 C10 1.407(7) yes . . C6 C7 1.378(7) yes . . C7 C8 1.393(7) yes . . C7 C11 1.532(7) yes . . C8 C9 1.388(7) yes . . C9 C10 1.413(7) yes . . C9 C15 1.551(7) yes . . C11 C12 1.547(8) yes . . C11 C13 1.554(8) yes . . C11 C14 1.535(8) yes . . C15 C16 1.546(7) yes . . C15 C17 1.542(8) yes . . C15 C18 1.543(8) yes . . C19 C20 1.514(7) yes . . C20 C21 1.398(7) yes . . C20 C25 1.399(7) yes . . C21 C22 1.391(8) yes . . C22 C23 1.403(7) yes . . C22 C26 1.534(7) yes . . C23 C24 1.400(7) yes . . C24 C25 1.426(7) yes . . C24 C30 1.543(7) yes . . C26 C27 1.533(8) yes . . C26 C28 1.542(8) yes . . C26 C29 1.537(8) yes . . C30 C31 1.527(8) yes . . C30 C32 1.533(7) yes . . C30 C33 1.528(7) yes . . C34 C35 1.500(7) yes . . C35 C36 1.402(7) yes . . C35 C40 1.397(7) yes . . C36 C37 1.392(7) yes . . C37 C38 1.413(7) yes . . C37 C41 1.528(7) yes . . C38 C39 1.399(7) yes . . C39 C40 1.424(7) yes . . C39 C45 1.536(7) yes . . C41 C42 1.533(8) yes . . C41 C43 1.542(8) yes . . C41 C44 1.537(8) yes . . C45 C46 1.529(7) yes . . C45 C47 1.542(8) yes . . C45 C48 1.536(7) yes . . C49 C50 1.528(8) yes . . C49 C51 1.528(8) yes . . C1 H1 0.960 no . . C1 H2 0.960 no . . C1 H3 0.960 no . . C2 H4 0.960 no . . C2 H5 0.960 no . . C2 H6 0.960 no . . C3 H7 0.960 no . . C3 H8 0.960 no . . C3 H9 0.960 no . . C4 H10 0.970 no . . C4 H11 0.970 no . . C6 H12 0.930 no . . C8 H13 0.930 no . . C12 H14 0.960 no . . C12 H15 0.960 no . . C12 H16 0.960 no . . C13 H17 0.960 no . . C13 H18 0.960 no . . C13 H19 0.960 no . . C14 H20 0.960 no . . C14 H21 0.960 no . . C14 H22 0.960 no . . C16 H23 0.960 no . . C16 H24 0.960 no . . C16 H25 0.960 no . . C17 H26 0.960 no . . C17 H27 0.960 no . . C17 H28 0.960 no . . C18 H29 0.960 no . . C18 H30 0.960 no . . C18 H31 0.960 no . . C19 H32 0.970 no . . C19 H33 0.970 no . . C21 H34 0.930 no . . C23 H35 0.930 no . . C27 H36 0.960 no . . C27 H37 0.960 no . . C27 H38 0.960 no . . C28 H39 0.960 no . . C28 H40 0.960 no . . C28 H41 0.960 no . . C29 H42 0.960 no . . C29 H43 0.960 no . . C29 H44 0.960 no . . C31 H45 0.960 no . . C31 H46 0.960 no . . C31 H47 0.960 no . . C32 H48 0.960 no . . C32 H49 0.960 no . . C32 H50 0.960 no . . C33 H51 0.960 no . . C33 H52 0.960 no . . C33 H53 0.960 no . . C34 H54 0.970 no . . C34 H55 0.970 no . . C36 H56 0.930 no . . C38 H57 0.930 no . . C42 H58 0.960 no . . C42 H59 0.960 no . . C42 H60 0.960 no . . C43 H61 0.960 no . . C43 H62 0.960 no . . C43 H63 0.960 no . . C44 H64 0.960 no . . C44 H65 0.960 no . . C44 H66 0.960 no . . C46 H67 0.960 no . . C46 H68 0.960 no . . C46 H69 0.960 no . . C47 H70 0.960 no . . C47 H71 0.960 no . . C47 H72 0.960 no . . C48 H73 0.960 no . . C48 H74 0.960 no . . C48 H75 0.960 no . . C49 H76 0.980 no . . C50 H77 0.960 no . . C50 H78 0.960 no . . C50 H79 0.960 no . . C51 H80 0.960 no . . C51 H81 0.960 no . . C51 H82 0.960 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 Al1 Hf1 O1 33.95(9) yes . . . Al1 Hf1 O2 34.74(9) yes . . . Al1 Hf1 O3 121.30(10) yes . . . Al1 Hf1 O4 128.68(10) yes . . . Al1 Hf1 N1 89.08(10) yes . . . Al1 Hf1 C1 95.84(14) yes . . . O1 Hf1 O2 68.05(12) yes . . . O1 Hf1 O3 87.78(13) yes . . . O1 Hf1 O4 159.39(13) yes . . . O1 Hf1 N1 88.34(13) yes . . . O1 Hf1 C1 98.13(15) yes . . . O2 Hf1 O3 150.30(13) yes . . . O2 Hf1 O4 93.95(13) yes . . . O2 Hf1 N1 81.81(12) yes . . . O2 Hf1 C1 99.82(16) yes . . . O3 Hf1 O4 105.68(14) yes . . . O3 Hf1 N1 80.44(13) yes . . . O3 Hf1 C1 100.51(16) yes . . . O4 Hf1 N1 78.86(14) yes . . . O4 Hf1 C1 94.71(16) yes . . . N1 Hf1 C1 173.49(16) yes . . . Hf1 Al1 O1 41.40(11) yes . . . Hf1 Al1 O2 42.02(11) yes . . . Hf1 Al1 C2 114.12(17) yes . . . Hf1 Al1 C3 127.61(17) yes . . . O1 Al1 O2 82.59(16) yes . . . O1 Al1 C2 108.7(2) yes . . . O1 Al1 C3 118.7(2) yes . . . O2 Al1 C2 116.4(2) yes . . . O2 Al1 C3 107.30(19) yes . . . C2 Al1 C3 118.2(3) yes . . . Hf1 O1 Al1 104.65(16) yes . . . Hf1 O1 C49 127.7(3) yes . . . Al1 O1 C49 126.3(3) yes . . . Hf1 O2 Al1 103.23(15) yes . . . Hf1 O2 C10 121.1(3) yes . . . Al1 O2 C10 129.0(3) yes . . . Hf1 O3 C25 143.3(3) yes . . . Hf1 O4 C40 146.8(3) yes . . . Hf1 N1 C4 112.4(3) yes . . . Hf1 N1 C19 107.8(3) yes . . . Hf1 N1 C34 112.5(3) yes . . . C4 N1 C19 106.7(4) yes . . . C4 N1 C34 110.3(4) yes . . . C19 N1 C34 106.7(4) yes . . . N1 C4 C5 115.8(4) yes . . . C4 C5 C6 119.8(5) yes . . . C4 C5 C10 120.8(4) yes . . . C6 C5 C10 119.2(5) yes . . . C5 C6 C7 121.9(5) yes . . . C6 C7 C8 116.7(5) yes . . . C6 C7 C11 123.8(5) yes . . . C8 C7 C11 119.5(5) yes . . . C7 C8 C9 125.3(5) yes . . . C8 C9 C10 115.7(5) yes . . . C8 C9 C15 119.2(5) yes . . . C10 C9 C15 124.7(4) yes . . . O2 C10 C5 116.2(5) yes . . . O2 C10 C9 122.8(4) yes . . . C5 C10 C9 120.9(4) yes . . . C7 C11 C12 109.6(5) yes . . . C7 C11 C13 111.9(5) yes . . . C7 C11 C14 109.8(4) yes . . . C12 C11 C13 107.7(4) yes . . . C12 C11 C14 109.2(5) yes . . . C13 C11 C14 108.7(5) yes . . . C9 C15 C16 114.5(4) yes . . . C9 C15 C17 107.1(4) yes . . . C9 C15 C18 111.7(4) yes . . . C16 C15 C17 110.0(4) yes . . . C16 C15 C18 105.3(4) yes . . . C17 C15 C18 108.2(5) yes . . . N1 C19 C20 114.7(4) yes . . . C19 C20 C21 118.9(4) yes . . . C19 C20 C25 121.2(5) yes . . . C21 C20 C25 119.8(5) yes . . . C20 C21 C22 121.4(5) yes . . . C21 C22 C23 117.2(5) yes . . . C21 C22 C26 122.5(5) yes . . . C23 C22 C26 120.3(5) yes . . . C22 C23 C24 124.3(5) yes . . . C23 C24 C25 116.0(5) yes . . . C23 C24 C30 121.9(5) yes . . . C25 C24 C30 122.1(5) yes . . . O3 C25 C20 118.2(5) yes . . . O3 C25 C24 120.8(4) yes . . . C20 C25 C24 120.9(5) yes . . . C22 C26 C27 110.8(4) yes . . . C22 C26 C28 108.9(4) yes . . . C22 C26 C29 112.0(5) yes . . . C27 C26 C28 109.6(5) yes . . . C27 C26 C29 108.5(5) yes . . . C28 C26 C29 107.0(4) yes . . . C24 C30 C31 111.6(4) yes . . . C24 C30 C32 111.3(4) yes . . . C24 C30 C33 109.1(4) yes . . . C31 C30 C32 107.4(5) yes . . . C31 C30 C33 107.7(4) yes . . . C32 C30 C33 109.5(5) yes . . . N1 C34 C35 118.4(4) yes . . . C34 C35 C36 118.3(4) yes . . . C34 C35 C40 120.8(4) yes . . . C36 C35 C40 120.4(5) yes . . . C35 C36 C37 122.1(5) yes . . . C36 C37 C38 115.9(5) yes . . . C36 C37 C41 123.5(5) yes . . . C38 C37 C41 120.5(5) yes . . . C37 C38 C39 124.6(5) yes . . . C38 C39 C40 117.0(5) yes . . . C38 C39 C45 120.9(5) yes . . . C40 C39 C45 122.1(4) yes . . . O4 C40 C35 117.9(5) yes . . . O4 C40 C39 122.1(5) yes . . . C35 C40 C39 120.0(5) yes . . . C37 C41 C42 111.9(4) yes . . . C37 C41 C43 108.1(4) yes . . . C37 C41 C44 111.6(5) yes . . . C42 C41 C43 108.5(5) yes . . . C42 C41 C44 107.6(5) yes . . . C43 C41 C44 109.1(4) yes . . . C39 C45 C46 112.6(4) yes . . . C39 C45 C47 109.3(4) yes . . . C39 C45 C48 109.8(5) yes . . . C46 C45 C47 106.9(5) yes . . . C46 C45 C48 108.1(5) yes . . . C47 C45 C48 110.0(4) yes . . . O1 C49 C50 109.8(4) yes . . . O1 C49 C51 110.2(4) yes . . . C50 C49 C51 112.6(5) yes . . . Hf1 C1 H1 109.332 no . . . Hf1 C1 H2 109.581 no . . . Hf1 C1 H3 109.584 no . . . H1 C1 H2 109.444 no . . . H1 C1 H3 109.440 no . . . H2 C1 H3 109.446 no . . . Al1 C2 H4 108.947 no . . . Al1 C2 H5 110.043 no . . . Al1 C2 H6 109.503 no . . . H4 C2 H5 109.439 no . . . H4 C2 H6 109.441 no . . . H5 C2 H6 109.452 no . . . Al1 C3 H7 109.829 no . . . Al1 C3 H8 109.209 no . . . Al1 C3 H9 109.458 no . . . H7 C3 H8 109.443 no . . . H7 C3 H9 109.441 no . . . H8 C3 H9 109.447 no . . . N1 C4 H10 108.777 no . . . N1 C4 H11 107.876 no . . . C5 C4 H10 107.656 no . . . C5 C4 H11 107.077 no . . . H10 C4 H11 109.490 no . . . C5 C6 H12 118.879 no . . . C7 C6 H12 119.264 no . . . C7 C8 H13 117.483 no . . . C9 C8 H13 117.193 no . . . C11 C12 H14 108.947 no . . . C11 C12 H15 109.843 no . . . C11 C12 H16 109.713 no . . . H14 C12 H15 109.437 no . . . H14 C12 H16 109.443 no . . . H15 C12 H16 109.442 no . . . C11 C13 H17 109.044 no . . . C11 C13 H18 110.245 no . . . C11 C13 H19 109.211 no . . . H17 C13 H18 109.447 no . . . H17 C13 H19 109.435 no . . . H18 C13 H19 109.443 no . . . C11 C14 H20 109.478 no . . . C11 C14 H21 109.199 no . . . C11 C14 H22 109.822 no . . . H20 C14 H21 109.441 no . . . H20 C14 H22 109.440 no . . . H21 C14 H22 109.445 no . . . C15 C16 H23 110.183 no . . . C15 C16 H24 109.232 no . . . C15 C16 H25 109.076 no . . . H23 C16 H24 109.447 no . . . H23 C16 H25 109.441 no . . . H24 C16 H25 109.446 no . . . C15 C17 H26 109.319 no . . . C15 C17 H27 109.519 no . . . C15 C17 H28 109.651 no . . . H26 C17 H27 109.445 no . . . H26 C17 H28 109.444 no . . . H27 C17 H28 109.449 no . . . C15 C18 H29 109.568 no . . . C15 C18 H30 109.833 no . . . C15 C18 H31 109.097 no . . . H29 C18 H30 109.451 no . . . H29 C18 H31 109.438 no . . . H30 C18 H31 109.440 no . . . N1 C19 H32 107.643 no . . . N1 C19 H33 107.168 no . . . C20 C19 H32 108.790 no . . . C20 C19 H33 108.924 no . . . H32 C19 H33 109.483 no . . . C20 C21 H34 119.370 no . . . C22 C21 H34 119.264 no . . . C22 C23 H35 117.811 no . . . C24 C23 H35 117.867 no . . . C26 C27 H36 109.678 no . . . C26 C27 H37 109.125 no . . . C26 C27 H38 109.691 no . . . H36 C27 H37 109.448 no . . . H36 C27 H38 109.443 no . . . H37 C27 H38 109.441 no . . . C26 C28 H39 109.627 no . . . C26 C28 H40 109.120 no . . . C26 C28 H41 109.757 no . . . H39 C28 H40 109.438 no . . . H39 C28 H41 109.441 no . . . H40 C28 H41 109.444 no . . . C26 C29 H42 109.425 no . . . C26 C29 H43 109.714 no . . . C26 C29 H44 109.368 no . . . H42 C29 H43 109.445 no . . . H42 C29 H44 109.432 no . . . H43 C29 H44 109.443 no . . . C30 C31 H45 109.734 no . . . C30 C31 H46 108.930 no . . . C30 C31 H47 109.827 no . . . H45 C31 H46 109.444 no . . . H45 C31 H47 109.445 no . . . H46 C31 H47 109.445 no . . . C30 C32 H48 109.696 no . . . C30 C32 H49 109.401 no . . . C30 C32 H50 109.401 no . . . H48 C32 H49 109.448 no . . . H48 C32 H50 109.443 no . . . H49 C32 H50 109.438 no . . . C30 C33 H51 109.340 no . . . C30 C33 H52 109.794 no . . . C30 C33 H53 109.362 no . . . H51 C33 H52 109.442 no . . . H51 C33 H53 109.448 no . . . H52 C33 H53 109.441 no . . . N1 C34 H54 106.493 no . . . N1 C34 H55 106.857 no . . . C35 C34 H54 107.616 no . . . C35 C34 H55 107.842 no . . . H54 C34 H55 109.481 no . . . C35 C36 H56 118.839 no . . . C37 C36 H56 119.025 no . . . C37 C38 H57 117.671 no . . . C39 C38 H57 117.682 no . . . C41 C42 H58 109.368 no . . . C41 C42 H59 108.959 no . . . C41 C42 H60 110.169 no . . . H58 C42 H59 109.442 no . . . H58 C42 H60 109.445 no . . . H59 C42 H60 109.441 no . . . C41 C43 H61 108.996 no . . . C41 C43 H62 109.985 no . . . C41 C43 H63 109.519 no . . . H61 C43 H62 109.443 no . . . H61 C43 H63 109.444 no . . . H62 C43 H63 109.440 no . . . C41 C44 H64 110.043 no . . . C41 C44 H65 109.203 no . . . C41 C44 H66 109.249 no . . . H64 C44 H65 109.440 no . . . H64 C44 H66 109.450 no . . . H65 C44 H66 109.440 no . . . C45 C46 H67 109.435 no . . . C45 C46 H68 109.326 no . . . C45 C46 H69 109.737 no . . . H67 C46 H68 109.445 no . . . H67 C46 H69 109.446 no . . . H68 C46 H69 109.438 no . . . C45 C47 H70 109.068 no . . . C45 C47 H71 109.520 no . . . C45 C47 H72 109.902 no . . . H70 C47 H71 109.446 no . . . H70 C47 H72 109.442 no . . . H71 C47 H72 109.449 no . . . C45 C48 H73 109.516 no . . . C45 C48 H74 109.118 no . . . C45 C48 H75 109.860 no . . . H73 C48 H74 109.447 no . . . H73 C48 H75 109.439 no . . . H74 C48 H75 109.448 no . . . O1 C49 H76 107.900 no . . . C50 C49 H76 107.988 no . . . C51 C49 H76 108.179 no . . . C49 C50 H77 109.353 no . . . C49 C50 H78 109.246 no . . . C49 C50 H79 109.904 no . . . H77 C50 H78 109.441 no . . . H77 C50 H79 109.444 no . . . H78 C50 H79 109.439 no . . . C49 C51 H80 109.467 no . . . C49 C51 H81 109.977 no . . . C49 C51 H82 109.052 no . . . H80 C51 H81 109.446 no . . . H80 C51 H82 109.441 no . . . H81 C51 H82 109.442 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 Al1 Hf1 O1 Al1 0.00(5) no . . . . Al1 Hf1 O1 C49 -167.4(4) no . . . . O1 Hf1 Al1 O1 0.00(15) no . . . . O1 Hf1 Al1 O2 -165.30(17) no . . . . O1 Hf1 Al1 C2 91.38(17) no . . . . O1 Hf1 Al1 C3 -92.39(18) no . . . . Al1 Hf1 O2 Al1 -0.00(5) no . . . . Al1 Hf1 O2 C10 -153.9(3) no . . . . O2 Hf1 Al1 O1 165.30(16) no . . . . O2 Hf1 Al1 O2 -0.00(14) no . . . . O2 Hf1 Al1 C2 -103.32(16) no . . . . O2 Hf1 Al1 C3 72.91(16) no . . . . Al1 Hf1 O3 C25 84.2(4) no . . . . O3 Hf1 Al1 O1 10.18(12) no . . . . O3 Hf1 Al1 O2 -155.11(11) no . . . . O3 Hf1 Al1 C2 101.56(13) no . . . . O3 Hf1 Al1 C3 -82.21(14) no . . . . Al1 Hf1 O4 C40 -71.4(5) no . . . . O4 Hf1 Al1 O1 163.30(13) no . . . . O4 Hf1 Al1 O2 -2.00(14) no . . . . O4 Hf1 Al1 C2 -105.32(14) no . . . . O4 Hf1 Al1 C3 70.91(15) no . . . . Al1 Hf1 N1 C4 34.0(2) no . . . . Al1 Hf1 N1 C19 -83.37(19) no . . . . Al1 Hf1 N1 C34 159.3(2) no . . . . N1 Hf1 Al1 O1 88.40(10) no . . . . N1 Hf1 Al1 O2 -76.90(10) no . . . . N1 Hf1 Al1 C2 179.78(11) no . . . . N1 Hf1 Al1 C3 -3.99(12) no . . . . C1 Hf1 Al1 O1 -95.89(14) no . . . . C1 Hf1 Al1 O2 98.82(13) no . . . . C1 Hf1 Al1 C2 -4.51(14) no . . . . C1 Hf1 Al1 C3 171.73(15) no . . . . O1 Hf1 O2 Al1 8.79(13) no . . . . O1 Hf1 O2 C10 -145.1(3) no . . . . O2 Hf1 O1 Al1 -8.97(13) no . . . . O2 Hf1 O1 C49 -176.4(3) no . . . . O1 Hf1 O3 C25 89.9(4) no . . . . O3 Hf1 O1 Al1 -171.31(16) no . . . . O3 Hf1 O1 C49 21.3(3) no . . . . O1 Hf1 O4 C40 -44.3(7) no . . . . O4 Hf1 O1 Al1 -39.6(5) no . . . . O4 Hf1 O1 C49 153.0(3) no . . . . O1 Hf1 N1 C4 68.0(3) no . . . . O1 Hf1 N1 C19 -49.4(2) no . . . . O1 Hf1 N1 C34 -166.8(3) no . . . . N1 Hf1 O1 Al1 -90.81(15) no . . . . N1 Hf1 O1 C49 101.8(3) no . . . . C1 Hf1 O1 Al1 88.39(18) no . . . . C1 Hf1 O1 C49 -79.0(3) no . . . . O2 Hf1 O3 C25 55.2(5) no . . . . O3 Hf1 O2 Al1 46.5(3) no . . . . O3 Hf1 O2 C10 -107.3(3) no . . . . O2 Hf1 O4 C40 -72.5(5) no . . . . O4 Hf1 O2 Al1 178.44(15) no . . . . O4 Hf1 O2 C10 24.6(3) no . . . . O2 Hf1 N1 C4 -0.1(2) no . . . . O2 Hf1 N1 C19 -117.5(2) no . . . . O2 Hf1 N1 C34 125.1(3) no . . . . N1 Hf1 O2 Al1 100.30(15) no . . . . N1 Hf1 O2 C10 -53.6(3) no . . . . C1 Hf1 O2 Al1 -86.08(17) no . . . . C1 Hf1 O2 C10 120.1(3) no . . . . O3 Hf1 O4 C40 85.0(5) no . . . . O4 Hf1 O3 C25 -74.3(4) no . . . . O3 Hf1 N1 C4 156.0(3) no . . . . O3 Hf1 N1 C19 38.6(2) no . . . . O3 Hf1 N1 C34 -78.8(3) no . . . . N1 Hf1 O3 C25 1.2(4) no . . . . C1 Hf1 O3 C25 -172.3(4) no . . . . O4 Hf1 N1 C4 -95.8(3) no . . . . O4 Hf1 N1 C19 146.8(3) no . . . . O4 Hf1 N1 C34 29.4(2) no . . . . N1 Hf1 O4 C40 8.3(4) no . . . . C1 Hf1 O4 C40 -172.7(5) no . . . . Hf1 Al1 O1 Hf1 0.000(16) no . . . . Hf1 Al1 O1 C49 167.6(4) no . . . . Hf1 Al1 O2 Hf1 0.0 no . . . . Hf1 Al1 O2 C10 151.0(4) no . . . . O1 Al1 O2 Hf1 -9.75(15) no . . . . O1 Al1 O2 C10 141.2(3) no . . . . O2 Al1 O1 Hf1 9.87(15) no . . . . O2 Al1 O1 C49 177.5(3) no . . . . C2 Al1 O1 Hf1 -105.5(2) no . . . . C2 Al1 O1 C49 62.1(3) no . . . . C3 Al1 O1 Hf1 115.6(2) no . . . . C3 Al1 O1 C49 -76.8(3) no . . . . C2 Al1 O2 Hf1 97.5(3) no . . . . C2 Al1 O2 C10 -111.5(3) no . . . . C3 Al1 O2 Hf1 -127.5(2) no . . . . C3 Al1 O2 C10 23.5(4) no . . . . Hf1 O1 C49 C50 -158.1(3) no . . . . Hf1 O1 C49 C51 77.2(5) no . . . . Al1 O1 C49 C50 37.1(5) no . . . . Al1 O1 C49 C51 -87.6(4) no . . . . Hf1 O2 C10 C5 57.7(5) no . . . . Hf1 O2 C10 C9 -123.4(4) no . . . . Al1 O2 C10 C5 -88.8(5) no . . . . Al1 O2 C10 C9 90.1(5) no . . . . Hf1 O3 C25 C20 -19.1(7) no . . . . Hf1 O3 C25 C24 159.4(3) no . . . . Hf1 O4 C40 C35 -21.2(9) no . . . . Hf1 O4 C40 C39 160.9(4) no . . . . Hf1 N1 C4 C5 49.9(4) no . . . . Hf1 N1 C19 C20 -68.7(4) no . . . . Hf1 N1 C34 C35 -59.1(4) no . . . . C4 N1 C19 C20 170.3(3) no . . . . C19 N1 C4 C5 168.0(3) no . . . . C4 N1 C34 C35 67.3(5) no . . . . C34 N1 C4 C5 -76.5(5) no . . . . C19 N1 C34 C35 -177.2(4) no . . . . C34 N1 C19 C20 52.4(5) no . . . . N1 C4 C5 C6 117.3(5) no . . . . N1 C4 C5 C10 -68.0(6) no . . . . C4 C5 C6 C7 175.0(4) no . . . . C4 C5 C10 O2 8.5(7) no . . . . C4 C5 C10 C9 -170.3(4) no . . . . C6 C5 C10 O2 -176.8(4) no . . . . C6 C5 C10 C9 4.4(7) no . . . . C10 C5 C6 C7 0.3(7) no . . . . C5 C6 C7 C8 -3.4(7) no . . . . C5 C6 C7 C11 177.1(4) no . . . . C6 C7 C8 C9 2.2(8) no . . . . C6 C7 C11 C12 116.6(5) no . . . . C6 C7 C11 C13 -2.8(7) no . . . . C6 C7 C11 C14 -123.5(5) no . . . . C8 C7 C11 C12 -62.9(6) no . . . . C8 C7 C11 C13 177.7(4) no . . . . C8 C7 C11 C14 57.0(6) no . . . . C11 C7 C8 C9 -178.3(4) no . . . . C7 C8 C9 C10 2.1(8) no . . . . C7 C8 C9 C15 -171.1(5) no . . . . C8 C9 C10 O2 175.8(4) no . . . . C8 C9 C10 C5 -5.4(7) no . . . . C8 C9 C15 C16 -143.0(5) no . . . . C8 C9 C15 C17 94.8(5) no . . . . C8 C9 C15 C18 -23.5(6) no . . . . C10 C9 C15 C16 44.4(7) no . . . . C10 C9 C15 C17 -77.8(6) no . . . . C10 C9 C15 C18 163.9(5) no . . . . C15 C9 C10 O2 -11.3(8) no . . . . C15 C9 C10 C5 167.5(4) no . . . . N1 C19 C20 C21 -124.8(4) no . . . . N1 C19 C20 C25 54.2(6) no . . . . C19 C20 C21 C22 179.2(4) no . . . . C19 C20 C25 O3 -5.3(7) no . . . . C19 C20 C25 C24 176.1(4) no . . . . C21 C20 C25 O3 173.7(4) no . . . . C21 C20 C25 C24 -4.8(7) no . . . . C25 C20 C21 C22 0.1(7) no . . . . C20 C21 C22 C23 3.5(7) no . . . . C20 C21 C22 C26 -175.9(4) no . . . . C21 C22 C23 C24 -2.8(7) no . . . . C21 C22 C26 C27 -120.4(5) no . . . . C21 C22 C26 C28 119.0(5) no . . . . C21 C22 C26 C29 0.9(7) no . . . . C23 C22 C26 C27 60.2(6) no . . . . C23 C22 C26 C28 -60.5(6) no . . . . C23 C22 C26 C29 -178.6(4) no . . . . C26 C22 C23 C24 176.7(4) no . . . . C22 C23 C24 C25 -1.6(7) no . . . . C22 C23 C24 C30 179.2(4) no . . . . C23 C24 C25 O3 -173.1(4) no . . . . C23 C24 C25 C20 5.4(7) no . . . . C23 C24 C30 C31 -2.5(6) no . . . . C23 C24 C30 C32 117.5(5) no . . . . C23 C24 C30 C33 -121.5(5) no . . . . C25 C24 C30 C31 178.4(4) no . . . . C25 C24 C30 C32 -61.6(6) no . . . . C25 C24 C30 C33 59.4(6) no . . . . C30 C24 C25 O3 6.1(7) no . . . . C30 C24 C25 C20 -175.4(4) no . . . . N1 C34 C35 C36 -138.3(4) no . . . . N1 C34 C35 C40 49.6(6) no . . . . C34 C35 C36 C37 -170.4(4) no . . . . C34 C35 C40 O4 -7.5(7) no . . . . C34 C35 C40 C39 170.5(4) no . . . . C36 C35 C40 O4 -179.4(5) no . . . . C36 C35 C40 C39 -1.4(8) no . . . . C40 C35 C36 C37 1.7(8) no . . . . C35 C36 C37 C38 -1.2(7) no . . . . C35 C36 C37 C41 174.6(5) no . . . . C36 C37 C38 C39 0.5(8) no . . . . C36 C37 C41 C42 7.1(7) no . . . . C36 C37 C41 C43 -112.3(5) no . . . . C36 C37 C41 C44 127.7(5) no . . . . C38 C37 C41 C42 -177.3(4) no . . . . C38 C37 C41 C43 63.3(6) no . . . . C38 C37 C41 C44 -56.7(6) no . . . . C41 C37 C38 C39 -175.4(4) no . . . . C37 C38 C39 C40 -0.3(8) no . . . . C37 C38 C39 C45 177.2(5) no . . . . C38 C39 C40 O4 178.6(5) no . . . . C38 C39 C40 C35 0.7(7) no . . . . C38 C39 C45 C46 3.2(7) no . . . . C38 C39 C45 C47 121.9(5) no . . . . C38 C39 C45 C48 -117.3(5) no . . . . C40 C39 C45 C46 -179.4(4) no . . . . C40 C39 C45 C47 -60.7(6) no . . . . C40 C39 C45 C48 60.0(6) no . . . . C45 C39 C40 O4 1.2(8) no . . . . C45 C39 C40 C35 -176.7(4) no . . . . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_publ_flag _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 Hf1 C5 3.533(5) no . . Al1 C50 3.200(6) no . . O1 C19 3.271(6) no . . O2 C4 2.800(6) no . . O2 C15 3.063(7) no . . O2 C16 2.963(6) no . . O2 C17 3.547(7) no . . O3 C19 2.833(6) no . . O3 C30 2.952(6) no . . O3 C32 3.056(7) no . . O3 C33 3.081(6) no . . O3 C34 3.433(6) no . . O3 C49 3.150(7) no . . O4 C5 3.380(6) no . . O4 C10 3.210(6) no . . O4 C34 2.803(6) no . . O4 C45 2.963(6) no . . O4 C47 3.063(7) no . . O4 C48 3.078(7) no . . N1 C6 3.598(6) no . . N1 C10 3.220(7) no . . N1 C25 3.096(6) no . . N1 C40 3.112(7) no . . C2 C16 3.574(8) no . . C3 C4 3.552(8) no . . C3 C10 3.466(8) no . . C4 C35 3.119(7) no . . C5 C8 2.741(7) no . . C5 C34 3.175(8) no . . C5 C35 3.117(8) no . . C5 C40 3.327(8) no . . C6 C9 2.816(7) no . . C6 C12 3.587(8) no . . C6 C13 2.894(7) no . . C6 C35 3.351(8) no . . C7 C10 2.810(7) no . . C8 C12 3.077(7) no . . C8 C14 3.023(7) no . . C8 C17 3.336(7) no . . C8 C18 2.857(8) no . . C10 C16 3.157(7) no . . C10 C17 3.271(8) no . . C10 C40 3.547(7) no . . C20 C23 2.763(8) no . . C20 C34 2.843(7) no . . C21 C24 2.830(7) no . . C21 C28 3.592(8) no . . C21 C29 2.867(8) no . . C21 C34 3.575(7) no . . C22 C25 2.819(7) no . . C23 C27 3.091(8) no . . C23 C28 3.060(8) no . . C23 C31 2.854(8) no . . C25 C32 3.166(7) no . . C25 C33 3.101(7) no . . C25 C34 3.390(7) no . . C35 C38 2.756(7) no . . C36 C39 2.817(7) no . . C36 C42 2.884(7) no . . C36 C43 3.534(8) no . . C37 C40 2.850(7) no . . C38 C43 3.073(8) no . . C38 C44 3.084(7) no . . C38 C46 2.851(7) no . . C38 C48 3.580(7) no . . C40 C47 3.115(8) no . . C40 C48 3.117(8) no . . C16 C16 3.471(7) no . 3_556 C34 C43 3.523(8) no . 3_656 C43 C34 3.523(8) no . 3_656 Hf1 H11 3.4508 no . . Hf1 H24 3.5931 no . . Hf1 H33 3.1567 no . . Hf1 H50 3.5763 no . . Hf1 H54 3.3515 no . . Hf1 H72 3.5611 no . . Hf1 H76 3.3072 no . . Hf1 H81 3.4800 no . . Al1 H11 3.0411 no . . Al1 H24 2.9358 no . . Al1 H26 2.9036 no . . Al1 H77 3.2888 no . . Al1 H78 2.8365 no . . Al1 H80 3.3849 no . . O1 H1 3.1444 no . . O1 H4 3.2382 no . . O1 H6 3.2451 no . . O1 H7 3.4612 no . . O1 H8 3.4581 no . . O1 H11 3.1429 no . . O1 H33 2.5837 no . . O1 H77 2.6307 no . . O1 H78 2.6324 no . . O1 H79 3.2686 no . . O1 H80 2.6461 no . . O1 H81 2.6446 no . . O1 H82 3.2659 no . . O2 H1 3.4879 no . . O2 H3 3.4951 no . . O2 H4 3.2641 no . . O2 H7 3.0517 no . . O2 H9 3.4583 no . . O2 H11 2.6859 no . . O2 H23 3.2736 no . . O2 H24 2.2867 no . . O2 H26 3.0285 no . . O2 H72 3.5189 no . . O3 H2 3.1490 no . . O3 H33 2.8906 no . . O3 H48 3.5409 no . . O3 H50 2.3961 no . . O3 H51 3.5701 no . . O3 H52 2.4344 no . . O3 H54 2.9746 no . . O3 H76 2.6172 no . . O3 H81 3.2512 no . . O4 H2 3.4486 no . . O4 H3 3.0408 no . . O4 H54 2.9246 no . . O4 H71 3.5243 no . . O4 H72 2.4156 no . . O4 H73 3.5594 no . . O4 H75 2.4291 no . . C1 H4 3.5508 no . . C1 H24 3.2455 no . . C1 H50 3.5772 no . . C1 H72 3.4113 no . . C1 H75 3.4972 no . . C1 H81 3.0869 no . . C2 H1 3.5423 no . . C2 H9 3.4512 no . . C2 H24 2.7853 no . . C2 H26 3.0303 no . . C2 H78 3.2804 no . . C2 H80 2.9435 no . . C3 H5 3.4382 no . . C3 H11 2.6816 no . . C3 H26 3.1243 no . . C3 H77 3.3082 no . . C3 H78 3.2417 no . . C4 H7 2.7898 no . . C4 H12 2.6411 no . . C4 H32 2.4738 no . . C4 H33 2.6199 no . . C4 H54 3.2696 no . . C4 H55 2.5700 no . . C5 H7 3.0900 no . . C5 H55 3.4367 no . . C6 H10 2.5110 no . . C6 H11 3.1142 no . . C6 H13 3.1909 no . . C6 H14 3.4838 no . . C6 H17 2.7874 no . . C6 H18 2.8197 no . . C6 H20 3.5625 no . . C7 H14 2.6920 no . . C7 H15 2.6957 no . . C7 H16 3.3462 no . . C7 H17 2.7419 no . . C7 H18 2.7520 no . . C7 H19 3.3730 no . . C7 H20 2.6888 no . . C7 H21 2.6826 no . . C7 H22 3.3404 no . . C8 H12 3.2038 no . . C8 H14 3.3416 no . . C8 H15 2.7880 no . . C8 H20 3.2610 no . . C8 H21 2.7216 no . . C8 H28 3.1204 no . . C8 H30 2.6347 no . . C8 H31 2.9070 no . . C8 H71 3.3501 no . . C9 H23 2.8417 no . . C9 H24 2.7623 no . . C9 H25 3.4100 no . . C9 H26 2.6553 no . . C9 H27 3.3286 no . . C9 H28 2.6559 no . . C9 H29 3.3830 no . . C9 H30 2.7460 no . . C9 H31 2.7399 no . . C9 H71 3.2503 no . . C9 H72 3.2946 no . . C10 H7 3.1682 no . . C10 H10 3.2965 no . . C10 H11 2.6939 no . . C10 H12 3.2527 no . . C10 H13 3.2088 no . . C10 H23 3.3894 no . . C10 H24 2.8687 no . . C10 H26 3.0023 no . . C10 H28 3.5450 no . . C10 H72 3.3989 no . . C11 H12 2.7253 no . . C11 H13 2.6254 no . . C12 H13 2.8909 no . . C12 H17 2.6689 no . . C12 H18 3.3458 no . . C12 H19 2.6685 no . . C12 H20 3.3444 no . . C12 H21 2.6856 no . . C12 H22 2.6882 no . . C13 H12 2.5170 no . . C13 H14 2.6771 no . . C13 H15 3.3441 no . . C13 H16 2.6647 no . . C13 H20 2.7001 no . . C13 H21 3.3417 no . . C13 H22 2.6678 no . . C13 H66 3.0678 no . . C14 H13 2.8186 no . . C14 H14 3.3381 no . . C14 H15 2.7010 no . . C14 H16 2.6885 no . . C14 H17 3.3371 no . . C14 H18 2.7083 no . . C14 H19 2.6711 no . . C14 H66 3.1311 no . . C15 H13 2.6283 no . . C15 H72 3.5897 no . . C16 H3 3.3478 no . . C16 H4 3.1121 no . . C16 H5 3.4963 no . . C16 H26 2.7405 no . . C16 H27 2.6731 no . . C16 H28 3.3575 no . . C16 H29 2.5817 no . . C16 H30 3.3020 no . . C16 H31 2.6479 no . . C16 H72 3.0758 no . . C17 H5 3.1968 no . . C17 H9 3.4480 no . . C17 H13 3.4234 no . . C17 H23 3.3601 no . . C17 H24 2.7446 no . . C17 H25 2.6614 no . . C17 H29 2.6896 no . . C17 H30 2.6603 no . . C17 H31 3.3304 no . . C18 H13 2.4272 no . . C18 H23 2.6123 no . . C18 H24 3.2985 no . . C18 H25 2.6284 no . . C18 H26 3.3324 no . . C18 H27 2.6662 no . . C18 H28 2.6788 no . . C18 H71 3.4992 no . . C19 H10 2.6579 no . . C19 H11 2.4723 no . . C19 H34 2.6367 no . . C19 H54 2.5031 no . . C19 H55 2.5478 no . . C19 H76 3.2346 no . . C20 H54 2.3851 no . . C20 H55 3.0777 no . . C20 H76 3.2649 no . . C21 H32 2.5218 no . . C21 H33 3.0922 no . . C21 H35 3.2182 no . . C21 H38 3.5493 no . . C21 H41 3.4811 no . . C21 H43 2.6840 no . . C21 H44 2.8585 no . . C21 H54 3.0573 no . . C21 H55 3.4859 no . . C22 H36 2.7114 no . . C22 H37 3.3474 no . . C22 H38 2.7105 no . . C22 H39 2.7129 no . . C22 H40 3.3308 no . . C22 H41 2.6540 no . . C22 H42 3.3622 no . . C22 H43 2.6888 no . . C22 H44 2.7789 no . . C23 H34 3.2285 no . . C23 H36 2.8096 no . . C23 H38 3.3435 no . . C23 H39 2.8015 no . . C23 H41 3.2612 no . . C23 H45 2.4098 no . . C23 H46 3.1595 no . . C23 H48 3.5457 no . . C23 H51 3.5294 no . . C24 H45 2.5423 no . . C24 H46 2.9480 no . . C24 H47 3.3116 no . . C24 H48 2.7447 no . . C24 H49 3.3619 no . . C24 H50 2.7015 no . . C24 H51 2.6830 no . . C24 H52 2.6742 no . . C24 H53 3.3343 no . . C25 H32 3.3124 no . . C25 H33 2.8103 no . . C25 H34 3.2558 no . . C25 H35 3.2369 no . . C25 H48 3.4489 no . . C25 H50 2.8626 no . . C25 H51 3.3449 no . . C25 H52 2.7977 no . . C25 H54 2.7310 no . . C25 H76 2.9580 no . . C26 H34 2.7142 no . . C26 H35 2.6581 no . . C27 H35 2.8890 no . . C27 H39 2.6737 no . . C27 H40 2.7070 no . . C27 H41 3.3435 no . . C27 H42 2.5989 no . . C27 H43 2.7395 no . . C27 H44 3.3186 no . . C28 H35 2.9062 no . . C28 H36 2.6929 no . . C28 H37 2.6840 no . . C28 H38 3.3452 no . . C28 H42 2.6988 no . . C28 H43 3.3129 no . . C28 H44 2.5854 no . . C29 H34 2.4844 no . . C29 H36 3.3259 no . . C29 H37 2.6348 no . . C29 H38 2.6921 no . . C29 H39 3.3128 no . . C29 H40 2.5996 no . . C29 H41 2.6872 no . . C30 H35 2.6941 no . . C31 H35 2.4447 no . . C31 H48 2.6387 no . . C31 H49 2.6402 no . . C31 H50 3.3034 no . . C31 H51 2.6407 no . . C31 H52 3.3070 no . . C31 H53 2.6357 no . . C32 H45 2.9029 no . . C32 H46 3.2367 no . . C32 H47 2.4402 no . . C32 H51 3.3292 no . . C32 H52 2.7054 no . . C32 H53 2.6549 no . . C33 H45 3.2500 no . . C33 H46 2.4392 no . . C33 H47 2.8869 no . . C33 H48 3.3308 no . . C33 H49 2.6519 no . . C33 H50 2.7042 no . . C33 H81 3.4009 no . . C34 H10 2.5347 no . . C34 H11 3.2672 no . . C34 H32 2.6223 no . . C34 H33 3.2307 no . . C34 H56 2.6162 no . . C35 H10 3.2313 no . . C35 H12 3.3428 no . . C36 H12 3.3232 no . . C36 H18 3.4979 no . . C36 H54 2.9763 no . . C36 H55 2.5013 no . . C36 H57 3.2132 no . . C36 H58 2.6844 no . . C36 H59 2.8830 no . . C36 H61 3.3901 no . . C37 H18 3.4479 no . . C37 H20 3.5312 no . . C37 H58 2.6445 no . . C37 H59 2.7987 no . . C37 H60 3.3547 no . . C37 H61 2.6452 no . . C37 H62 3.3224 no . . C37 H63 2.6652 no . . C37 H64 3.3602 no . . C37 H65 2.7088 no . . C37 H66 2.7251 no . . C38 H20 3.3474 no . . C38 H56 3.2246 no . . C38 H61 3.3129 no . . C38 H63 2.7765 no . . C38 H65 2.7857 no . . C38 H66 3.3304 no . . C38 H67 2.4433 no . . C38 H69 3.1207 no . . C38 H71 3.5335 no . . C38 H73 3.4909 no . . C39 H67 2.5769 no . . C39 H68 3.3269 no . . C39 H69 2.9411 no . . C39 H70 3.3368 no . . C39 H71 2.6891 no . . C39 H72 2.6927 no . . C39 H73 2.7050 no . . C39 H74 3.3396 no . . C39 H75 2.6871 no . . C40 H54 2.8048 no . . C40 H55 3.2851 no . . C40 H56 3.2587 no . . C40 H57 3.2422 no . . C40 H71 3.3578 no . . C40 H72 2.8263 no . . C40 H73 3.3752 no . . C40 H75 2.8180 no . . C41 H18 3.5881 no . . C41 H56 2.7270 no . . C41 H57 2.6679 no . . C42 H18 3.5437 no . . C42 H56 2.5100 no . . C42 H61 2.6839 no . . C42 H62 2.6594 no . . C42 H63 3.3293 no . . C42 H64 2.6420 no . . C42 H65 3.3127 no . . C42 H66 2.6630 no . . C43 H57 2.9599 no . . C43 H58 3.3210 no . . C43 H59 2.5767 no . . C43 H60 2.7710 no . . C43 H64 2.6886 no . . C43 H65 2.6853 no . . C43 H66 3.3394 no . . C44 H18 3.2815 no . . C44 H20 3.1121 no . . C44 H57 2.8487 no . . C44 H58 2.7605 no . . C44 H59 3.3000 no . . C44 H60 2.5586 no . . C44 H61 3.3367 no . . C44 H62 2.6888 no . . C44 H63 2.6922 no . . C45 H57 2.6662 no . . C46 H57 2.4305 no . . C46 H70 2.6156 no . . C46 H71 2.6533 no . . C46 H72 3.3086 no . . C46 H73 2.6679 no . . C46 H74 2.6369 no . . C46 H75 3.3186 no . . C47 H3 3.4896 no . . C47 H23 2.8157 no . . C47 H31 3.3275 no . . C47 H67 3.2656 no . . C47 H68 2.8475 no . . C47 H69 2.4633 no . . C47 H73 3.3504 no . . C47 H74 2.6827 no . . C47 H75 2.7181 no . . C48 H67 2.8756 no . . C48 H68 2.4709 no . . C48 H69 3.2720 no . . C48 H70 2.6914 no . . C48 H71 3.3495 no . . C48 H72 2.7117 no . . C49 H6 3.4903 no . . C49 H33 2.8959 no . . C49 H52 3.4855 no . . C50 H6 3.5212 no . . C50 H8 3.1565 no . . C50 H33 3.2850 no . . C50 H80 2.7485 no . . C50 H81 3.3647 no . . C50 H82 2.7091 no . . C51 H1 3.2185 no . . C51 H6 3.2773 no . . C51 H52 3.1758 no . . C51 H77 3.3598 no . . C51 H78 2.7519 no . . C51 H79 2.7179 no . . H1 H4 2.7997 no . . H1 H24 3.0619 no . . H1 H80 3.1176 no . . H1 H81 2.6017 no . . H2 H50 2.8859 no . . H2 H52 3.3866 no . . H2 H75 3.4000 no . . H2 H81 3.0950 no . . H3 H23 2.9042 no . . H3 H24 2.9225 no . . H3 H70 3.5410 no . . H3 H72 2.6825 no . . H3 H75 3.0671 no . . H4 H24 2.3209 no . . H4 H25 3.1023 no . . H4 H26 3.3629 no . . H4 H80 2.9003 no . . H5 H9 3.2492 no . . H5 H24 2.8996 no . . H5 H25 3.3877 no . . H5 H26 2.5093 no . . H5 H27 3.1018 no . . H6 H78 2.7658 no . . H6 H80 2.4418 no . . H7 H10 3.2601 no . . H7 H11 1.9220 no . . H7 H26 3.5429 no . . H7 H33 3.5772 no . . H7 H77 3.5089 no . . H8 H11 3.1826 no . . H8 H77 2.7701 no . . H8 H78 2.7132 no . . H9 H11 3.3791 no . . H9 H26 2.5834 no . . H9 H28 3.5388 no . . H10 H12 2.2909 no . . H10 H32 2.3662 no . . H10 H33 3.0429 no . . H10 H54 3.4009 no . . H10 H55 2.2719 no . . H11 H12 3.3184 no . . H11 H32 2.5578 no . . H11 H33 2.3239 no . . H11 H55 3.3751 no . . H12 H14 3.5940 no . . H12 H17 2.2613 no . . H12 H18 2.3407 no . . H12 H19 3.4666 no . . H12 H55 3.4601 no . . H12 H56 3.3218 no . . H13 H14 3.3353 no . . H13 H15 2.3628 no . . H13 H20 3.2306 no . . H13 H21 2.2654 no . . H13 H28 3.1080 no . . H13 H29 3.3528 no . . H13 H30 1.9923 no . . H13 H31 2.4664 no . . H13 H71 3.4179 no . . H14 H17 2.4850 no . . H14 H18 3.5572 no . . H14 H19 2.9439 no . . H14 H21 3.5600 no . . H14 H22 3.5593 no . . H15 H17 3.5544 no . . H15 H19 3.5459 no . . H15 H20 3.5773 no . . H15 H21 2.5209 no . . H15 H22 2.9712 no . . H15 H30 3.5921 no . . H16 H17 2.9202 no . . H16 H18 3.5497 no . . H16 H19 2.4713 no . . H16 H20 3.5658 no . . H16 H21 2.9566 no . . H16 H22 2.5102 no . . H17 H20 3.5760 no . . H17 H22 3.5398 no . . H18 H20 2.5471 no . . H18 H21 3.5909 no . . H18 H22 2.9556 no . . H18 H56 3.4568 no . . H18 H58 2.7979 no . . H18 H66 2.4094 no . . H19 H20 2.9621 no . . H19 H21 3.5419 no . . H19 H22 2.4727 no . . H19 H66 3.0095 no . . H20 H57 3.3019 no . . H20 H65 2.9115 no . . H20 H66 2.4972 no . . H22 H66 3.0555 no . . H23 H27 3.5379 no . . H23 H29 2.8108 no . . H23 H30 3.5168 no . . H23 H31 2.4443 no . . H23 H70 2.8100 no . . H23 H71 2.8928 no . . H23 H72 2.2963 no . . H24 H26 2.6096 no . . H24 H27 2.9842 no . . H24 H29 3.4792 no . . H24 H31 3.5173 no . . H24 H72 3.2304 no . . H25 H26 2.9643 no . . H25 H27 2.4484 no . . H25 H28 3.5292 no . . H25 H29 2.3911 no . . H25 H30 3.4936 no . . H25 H31 2.9457 no . . H26 H29 3.5607 no . . H26 H30 3.5447 no . . H27 H29 2.5018 no . . H27 H30 2.9128 no . . H27 H31 3.5512 no . . H28 H29 2.9756 no . . H28 H30 2.4839 no . . H28 H31 3.5466 no . . H31 H70 3.3751 no . . H31 H71 2.6947 no . . H31 H72 3.4207 no . . H32 H34 2.2948 no . . H32 H54 2.8620 no . . H32 H55 2.3955 no . . H33 H34 3.2434 no . . H33 H54 3.3620 no . . H33 H55 3.4463 no . . H33 H76 2.5143 no . . H33 H77 2.7306 no . . H34 H42 3.4254 no . . H34 H43 2.1384 no . . H34 H44 2.3905 no . . H34 H54 3.4010 no . . H34 H55 3.4005 no . . H35 H36 2.3557 no . . H35 H38 3.3018 no . . H35 H39 2.3951 no . . H35 H41 3.2899 no . . H35 H45 1.7964 no . . H35 H46 2.7055 no . . H35 H47 3.2873 no . . H36 H39 2.4986 no . . H36 H40 2.9911 no . . H36 H41 3.5593 no . . H36 H42 3.4818 no . . H37 H39 2.9290 no . . H37 H40 2.5246 no . . H37 H41 3.5681 no . . H37 H42 2.3809 no . . H37 H43 2.9982 no . . H37 H44 3.4796 no . . H38 H39 3.5563 no . . H38 H40 3.5774 no . . H38 H42 2.8725 no . . H38 H43 2.5925 no . . H38 H44 3.5904 no . . H39 H42 3.5455 no . . H39 H44 3.4952 no . . H39 H45 3.5144 no . . H40 H42 2.4705 no . . H40 H43 3.5116 no . . H40 H44 2.7612 no . . H41 H42 3.0473 no . . H41 H43 3.5303 no . . H41 H44 2.4431 no . . H45 H48 2.7785 no . . H45 H49 3.2497 no . . H45 H51 3.3441 no . . H45 H53 3.5510 no . . H46 H48 3.5484 no . . H46 H49 3.3248 no . . H46 H51 2.2868 no . . H46 H52 3.3679 no . . H46 H53 2.5666 no . . H47 H48 2.5590 no . . H47 H49 2.2953 no . . H47 H50 3.3703 no . . H47 H51 3.2293 no . . H47 H53 2.7506 no . . H48 H52 3.5877 no . . H48 H53 3.5232 no . . H49 H51 3.5219 no . . H49 H52 2.9485 no . . H49 H53 2.4473 no . . H50 H51 3.5832 no . . H50 H52 2.5574 no . . H50 H53 2.9558 no . . H51 H76 3.5921 no . . H52 H76 2.9277 no . . H52 H81 2.5200 no . . H52 H82 3.2560 no . . H54 H56 3.1145 no . . H55 H56 2.2710 no . . H56 H58 2.1804 no . . H56 H59 2.3877 no . . H56 H60 3.4524 no . . H56 H61 3.5313 no . . H57 H61 3.3976 no . . H57 H63 2.4341 no . . H57 H65 2.2933 no . . H57 H66 3.2385 no . . H57 H67 1.8406 no . . H57 H68 3.3031 no . . H57 H69 2.6283 no . . H58 H61 3.5013 no . . H58 H62 3.5723 no . . H58 H64 3.0571 no . . H58 H66 2.6018 no . . H59 H61 2.4119 no . . H59 H62 2.7787 no . . H59 H63 3.4810 no . . H59 H64 3.4611 no . . H59 H66 3.5720 no . . H60 H61 3.0976 no . . H60 H62 2.5925 no . . H60 H64 2.3636 no . . H60 H65 3.4559 no . . H60 H66 2.7918 no . . H61 H64 3.5619 no . . H61 H65 3.5594 no . . H62 H64 2.5139 no . . H62 H65 2.9594 no . . H62 H66 3.5646 no . . H63 H64 2.9655 no . . H63 H65 2.5139 no . . H63 H66 3.5671 no . . H63 H67 3.4803 no . . H67 H70 3.5376 no . . H67 H71 3.3867 no . . H67 H73 2.7503 no . . H67 H74 3.1944 no . . H68 H70 2.6814 no . . H68 H71 3.2030 no . . H68 H73 2.6372 no . . H68 H74 2.2912 no . . H68 H75 3.3908 no . . H69 H70 2.5845 no . . H69 H71 2.3177 no . . H69 H72 3.3923 no . . H69 H73 3.5838 no . . H69 H74 3.3656 no . . H70 H73 3.5596 no . . H70 H74 2.4978 no . . H70 H75 2.9856 no . . H71 H74 3.5563 no . . H71 H75 3.5921 no . . H72 H73 3.5920 no . . H72 H74 2.9623 no . . H72 H75 2.5575 no . . H76 H77 2.3255 no . . H76 H78 2.8268 no . . H76 H79 2.3582 no . . H76 H80 2.8298 no . . H76 H81 2.3383 no . . H76 H82 2.3455 no . . H77 H82 3.5699 no . . H78 H80 2.6117 no . . H78 H82 3.0134 no . . H79 H80 3.0102 no . . H79 H81 3.5846 no . . H79 H82 2.5327 no . . C1 H25 3.4064 no . 3_556 C1 H27 3.5130 no . 3_556 C1 H29 3.5216 no . 3_556 C1 H36 3.2233 no . 2_545 C2 H8 2.9990 no . 3_566 C2 H23 3.4023 no . 3_556 C2 H25 3.4274 no . 3_556 C2 H78 3.1954 no . 3_566 C3 H6 3.0044 no . 3_566 C3 H16 3.0329 no . 2_556 C3 H22 3.1808 no . 2_556 C3 H78 3.5031 no . 3_566 C4 H68 3.5948 no . 1_565 C12 H7 3.3103 no . 2_546 C12 H69 2.8774 no . 2_556 C12 H71 3.5401 no . 2_556 C13 H31 3.3881 no . 2_556 C13 H37 3.4556 no . 3_666 C14 H9 3.5779 no . 2_546 C14 H14 3.5596 no . 2_546 C16 H4 3.0391 no . 3_556 C16 H24 3.3859 no . 3_556 C16 H25 2.8508 no . 3_556 C17 H39 3.2995 no . 4_455 C18 H17 3.0736 no . 2_546 C18 H36 3.4645 no . 4_455 C18 H37 3.2090 no . 4_455 C18 H40 3.5480 no . 4_455 C19 H68 2.9941 no . 1_565 C23 H49 3.5421 no . 2_555 C23 H62 3.4696 no . 3_656 C24 H49 3.3961 no . 2_555 C24 H62 3.1928 no . 3_656 C25 H62 3.2313 no . 3_656 C27 H2 3.4743 no . 2_555 C27 H29 3.2169 no . 4_554 C27 H30 3.4231 no . 4_554 C27 H53 3.4614 no . 2_555 C27 H58 3.3366 no . 3_666 C27 H81 3.2408 no . 2_555 C28 H28 3.3724 no . 4_554 C28 H30 3.2633 no . 4_554 C28 H65 3.0725 no . 3_656 C29 H55 3.1265 no . 3_666 C29 H56 2.9466 no . 3_666 C29 H58 3.2535 no . 3_666 C31 H74 3.2929 no . 2_555 C31 H75 3.5604 no . 2_555 C31 H79 3.1152 no . 2_545 C32 H51 2.9204 no . 2_545 C32 H60 3.3265 no . 3_656 C32 H62 3.2869 no . 3_656 C32 H64 3.5585 no . 3_656 C33 H38 3.1255 no . 2_545 C33 H49 3.3437 no . 2_555 C33 H60 3.3805 no . 4_454 C34 H42 3.5817 no . 3_666 C34 H61 3.1522 no . 3_656 C34 H62 3.3794 no . 3_656 C34 H63 3.4639 no . 3_656 C35 H61 2.9018 no . 3_656 C36 H42 3.2234 no . 3_666 C36 H61 3.1041 no . 3_656 C40 H61 3.2880 no . 3_656 C42 H38 3.4452 no . 3_666 C42 H43 3.3024 no . 3_666 C42 H48 3.3033 no . 3_656 C42 H82 3.5415 no . 4_555 C43 H48 3.4835 no . 3_656 C43 H54 2.7399 no . 3_656 C44 H39 3.4294 no . 3_656 C44 H41 3.4477 no . 3_656 C44 H48 3.4893 no . 3_656 C44 H82 3.4434 no . 4_555 C46 H16 3.5578 no . 2_546 C46 H32 3.1429 no . 1_545 C48 H46 3.0921 no . 2_545 C49 H47 3.4907 no . 2_555 C50 H5 3.1255 no . 3_566 C50 H47 3.0760 no . 2_555 C51 H19 3.4268 no . 4_454 H1 H25 2.8223 no . 3_556 H1 H27 3.2312 no . 3_556 H1 H29 2.6872 no . 3_556 H1 H36 2.9307 no . 2_545 H2 C27 3.4743 no . 2_545 H2 H27 3.5836 no . 3_556 H2 H35 3.2955 no . 2_545 H2 H36 2.6556 no . 2_545 H2 H38 3.4937 no . 2_545 H2 H45 3.5403 no . 2_545 H2 H46 3.0765 no . 2_545 H3 H25 3.1022 no . 3_556 H3 H27 3.1647 no . 3_556 H3 H46 3.4424 no . 2_545 H4 C16 3.0391 no . 3_556 H4 H23 2.7088 no . 3_556 H4 H25 2.5100 no . 3_556 H4 H29 3.1695 no . 3_556 H4 H31 3.5105 no . 3_556 H5 C50 3.1255 no . 3_566 H5 H8 3.0368 no . 3_566 H5 H23 3.3303 no . 3_556 H5 H70 3.5325 no . 3_556 H5 H77 3.0888 no . 3_566 H5 H78 2.6134 no . 3_566 H5 H79 3.1754 no . 3_566 H6 C3 3.0044 no . 3_566 H6 H8 2.1817 no . 3_566 H6 H9 3.0775 no . 3_566 H6 H78 3.0916 no . 3_566 H7 C12 3.3103 no . 2_556 H7 H15 3.5249 no . 2_556 H7 H16 2.4331 no . 2_556 H7 H22 2.8445 no . 2_556 H8 C2 2.9990 no . 3_566 H8 H5 3.0368 no . 3_566 H8 H6 2.1817 no . 3_566 H8 H16 3.0628 no . 2_556 H8 H19 3.5602 no . 2_556 H8 H70 3.4749 no . 1_565 H8 H78 3.3673 no . 3_566 H9 C14 3.5779 no . 2_556 H9 H6 3.0775 no . 3_566 H9 H16 3.1398 no . 2_556 H9 H19 3.1189 no . 2_556 H9 H22 2.6479 no . 2_556 H9 H78 3.0198 no . 3_566 H9 H80 3.5310 no . 3_566 H10 H42 3.0691 no . 3_666 H10 H44 3.5492 no . 3_666 H10 H68 3.3068 no . 1_565 H11 H16 3.4209 no . 2_556 H11 H68 3.1487 no . 1_565 H12 H42 3.0803 no . 3_666 H14 C14 3.5596 no . 2_556 H14 H20 3.4714 no . 2_556 H14 H21 2.8439 no . 2_556 H14 H31 3.2285 no . 2_556 H14 H69 2.6803 no . 2_556 H14 H71 2.9004 no . 2_556 H15 H7 3.5249 no . 2_546 H15 H40 3.3666 no . 4_455 H15 H69 2.7359 no . 2_556 H16 C3 3.0329 no . 2_546 H16 C46 3.5578 no . 2_556 H16 H7 2.4331 no . 2_546 H16 H8 3.0628 no . 2_546 H16 H9 3.1398 no . 2_546 H16 H11 3.4209 no . 2_546 H16 H69 2.7210 no . 2_556 H16 H70 3.4415 no . 2_556 H16 H71 3.3332 no . 2_556 H17 C18 3.0736 no . 2_556 H17 H29 3.2207 no . 2_556 H17 H30 2.8467 no . 2_556 H17 H31 2.6628 no . 2_556 H17 H37 3.0079 no . 3_666 H18 H37 3.1997 no . 3_666 H18 H82 3.5469 no . 4_555 H19 C51 3.4268 no . 4_555 H19 H8 3.5602 no . 2_546 H19 H9 3.1189 no . 2_546 H19 H31 3.2791 no . 2_556 H19 H80 2.8268 no . 4_555 H19 H82 3.2041 no . 4_555 H20 H14 3.4714 no . 2_546 H21 H14 2.8439 no . 2_546 H22 C3 3.1808 no . 2_546 H22 H7 2.8445 no . 2_546 H22 H9 2.6479 no . 2_546 H22 H28 3.5559 no . 2_546 H23 C2 3.4023 no . 3_556 H23 H4 2.7088 no . 3_556 H23 H5 3.3303 no . 3_556 H23 H24 3.5134 no . 3_556 H23 H25 3.0011 no . 3_556 H24 C16 3.3859 no . 3_556 H24 H23 3.5134 no . 3_556 H24 H24 3.5675 no . 3_556 H24 H25 2.6330 no . 3_556 H25 C1 3.4064 no . 3_556 H25 C2 3.4274 no . 3_556 H25 C16 2.8508 no . 3_556 H25 H1 2.8223 no . 3_556 H25 H3 3.1022 no . 3_556 H25 H4 2.5100 no . 3_556 H25 H23 3.0011 no . 3_556 H25 H24 2.6330 no . 3_556 H25 H25 2.4601 no . 3_556 H26 H79 3.5570 no . 3_566 H27 C1 3.5130 no . 3_556 H27 H1 3.2312 no . 3_556 H27 H2 3.5836 no . 3_556 H27 H3 3.1647 no . 3_556 H27 H36 3.3521 no . 4_455 H27 H39 3.1775 no . 4_455 H27 H45 3.4923 no . 4_455 H28 C28 3.3724 no . 4_455 H28 H22 3.5559 no . 2_556 H28 H39 2.5994 no . 4_455 H28 H40 3.3199 no . 4_455 H29 C1 3.5216 no . 3_556 H29 C27 3.2169 no . 4_455 H29 H1 2.6872 no . 3_556 H29 H4 3.1695 no . 3_556 H29 H17 3.2207 no . 2_546 H29 H36 2.7993 no . 4_455 H29 H37 2.7525 no . 4_455 H29 H80 3.4729 no . 3_556 H30 C27 3.4231 no . 4_455 H30 C28 3.2633 no . 4_455 H30 H17 2.8467 no . 2_546 H30 H36 3.2702 no . 4_455 H30 H37 2.8255 no . 4_455 H30 H39 3.0586 no . 4_455 H30 H40 2.6695 no . 4_455 H31 C13 3.3881 no . 2_546 H31 H4 3.5105 no . 3_556 H31 H14 3.2285 no . 2_546 H31 H17 2.6628 no . 2_546 H31 H19 3.2791 no . 2_546 H32 C46 3.1429 no . 1_565 H32 H67 3.1966 no . 1_565 H32 H68 2.3171 no . 1_565 H32 H74 3.5733 no . 1_565 H33 H68 2.8285 no . 1_565 H33 H74 3.3689 no . 1_565 H34 H73 3.5017 no . 1_565 H35 H2 3.2955 no . 2_555 H35 H64 3.4089 no . 3_656 H36 C1 3.2233 no . 2_555 H36 C18 3.4645 no . 4_554 H36 H1 2.9307 no . 2_555 H36 H2 2.6556 no . 2_555 H36 H27 3.3521 no . 4_554 H36 H29 2.7993 no . 4_554 H36 H30 3.2702 no . 4_554 H36 H81 3.1546 no . 2_555 H37 C13 3.4556 no . 3_666 H37 C18 3.2090 no . 4_554 H37 H17 3.0079 no . 3_666 H37 H18 3.1997 no . 3_666 H37 H29 2.7525 no . 4_554 H37 H30 2.8255 no . 4_554 H37 H58 3.0549 no . 3_666 H37 H81 3.1679 no . 2_555 H38 C33 3.1255 no . 2_555 H38 C42 3.4452 no . 3_666 H38 H2 3.4937 no . 2_555 H38 H52 2.8437 no . 2_555 H38 H53 2.5700 no . 2_555 H38 H58 2.8387 no . 3_666 H38 H60 3.3826 no . 3_666 H38 H81 2.8613 no . 2_555 H38 H82 3.5910 no . 2_555 H39 C17 3.2995 no . 4_554 H39 C44 3.4294 no . 3_656 H39 H27 3.1775 no . 4_554 H39 H28 2.5994 no . 4_554 H39 H30 3.0586 no . 4_554 H39 H64 3.3089 no . 3_656 H39 H65 2.6988 no . 3_656 H40 C18 3.5480 no . 4_554 H40 H15 3.3666 no . 4_554 H40 H28 3.3199 no . 4_554 H40 H30 2.6695 no . 4_554 H40 H65 3.5968 no . 3_656 H41 C44 3.4477 no . 3_656 H41 H57 2.9654 no . 3_656 H41 H63 2.8775 no . 3_656 H41 H65 2.5934 no . 3_656 H41 H67 2.9717 no . 3_656 H42 C34 3.5817 no . 3_666 H42 C36 3.2234 no . 3_666 H42 H10 3.0691 no . 3_666 H42 H12 3.0803 no . 3_666 H42 H55 2.7192 no . 3_666 H42 H56 2.4263 no . 3_666 H42 H58 2.8772 no . 3_666 H43 C42 3.3024 no . 3_666 H43 H55 3.3166 no . 3_666 H43 H56 2.6839 no . 3_666 H43 H58 2.8269 no . 3_666 H43 H59 2.9049 no . 3_666 H43 H73 3.5903 no . 1_565 H44 H10 3.5492 no . 3_666 H44 H55 2.8554 no . 3_666 H44 H56 3.3421 no . 3_666 H45 H2 3.5403 no . 2_555 H45 H27 3.4923 no . 4_554 H45 H64 3.0666 no . 3_656 H45 H79 2.9053 no . 2_545 H46 C48 3.0921 no . 2_555 H46 H2 3.0765 no . 2_555 H46 H3 3.4424 no . 2_555 H46 H73 3.3849 no . 2_555 H46 H74 2.7449 no . 2_555 H46 H75 2.6939 no . 2_555 H46 H79 3.5726 no . 2_545 H47 C49 3.4907 no . 2_545 H47 C50 3.0760 no . 2_545 H47 H74 2.9580 no . 2_555 H47 H76 2.9547 no . 2_545 H47 H77 3.0049 no . 2_545 H47 H79 2.5036 no . 2_545 H48 C42 3.3033 no . 3_656 H48 C43 3.4835 no . 3_656 H48 C44 3.4893 no . 3_656 H48 H51 2.7814 no . 2_545 H48 H60 2.4572 no . 3_656 H48 H62 2.6606 no . 3_656 H48 H64 2.6681 no . 3_656 H49 C23 3.5421 no . 2_545 H49 C24 3.3961 no . 2_545 H49 C33 3.3437 no . 2_545 H49 H51 2.5286 no . 2_545 H49 H52 3.4996 no . 2_545 H49 H76 3.3419 no . 2_545 H50 H51 2.9674 no . 2_545 H50 H60 3.5324 no . 3_656 H50 H62 3.2009 no . 3_656 H51 C32 2.9204 no . 2_555 H51 H48 2.7814 no . 2_555 H51 H49 2.5286 no . 2_555 H51 H50 2.9674 no . 2_555 H51 H60 2.8584 no . 4_454 H52 H38 2.8437 no . 2_545 H52 H49 3.4996 no . 2_555 H52 H60 3.4484 no . 4_454 H53 C27 3.4614 no . 2_545 H53 H38 2.5700 no . 2_545 H53 H60 3.3066 no . 4_454 H53 H73 3.4399 no . 2_555 H54 C43 2.7399 no . 3_656 H54 H61 2.5654 no . 3_656 H54 H62 2.4815 no . 3_656 H54 H63 2.7073 no . 3_656 H55 C29 3.1265 no . 3_666 H55 H42 2.7192 no . 3_666 H55 H43 3.3166 no . 3_666 H55 H44 2.8554 no . 3_666 H55 H61 3.5206 no . 3_656 H55 H63 3.5613 no . 3_656 H56 C29 2.9466 no . 3_666 H56 H42 2.4263 no . 3_666 H56 H43 2.6839 no . 3_666 H56 H44 3.3421 no . 3_666 H56 H61 3.3974 no . 3_656 H57 H41 2.9654 no . 3_656 H58 C27 3.3366 no . 3_666 H58 C29 3.2535 no . 3_666 H58 H37 3.0549 no . 3_666 H58 H38 2.8387 no . 3_666 H58 H42 2.8772 no . 3_666 H58 H43 2.8269 no . 3_666 H58 H82 3.3040 no . 4_555 H59 H43 2.9049 no . 3_666 H59 H73 2.9316 no . 3_656 H60 C32 3.3265 no . 3_656 H60 C33 3.3805 no . 4_555 H60 H38 3.3826 no . 3_666 H60 H48 2.4572 no . 3_656 H60 H50 3.5324 no . 3_656 H60 H51 2.8584 no . 4_555 H60 H52 3.4484 no . 4_555 H60 H53 3.3066 no . 4_555 H60 H82 2.9788 no . 4_555 H61 C34 3.1522 no . 3_656 H61 C35 2.9018 no . 3_656 H61 C36 3.1041 no . 3_656 H61 C40 3.2880 no . 3_656 H61 H54 2.5654 no . 3_656 H61 H55 3.5206 no . 3_656 H61 H56 3.3974 no . 3_656 H62 C23 3.4696 no . 3_656 H62 C24 3.1928 no . 3_656 H62 C25 3.2313 no . 3_656 H62 C32 3.2869 no . 3_656 H62 C34 3.3794 no . 3_656 H62 H48 2.6606 no . 3_656 H62 H50 3.2009 no . 3_656 H62 H54 2.4815 no . 3_656 H63 C34 3.4639 no . 3_656 H63 H41 2.8775 no . 3_656 H63 H54 2.7073 no . 3_656 H63 H55 3.5613 no . 3_656 H64 C32 3.5585 no . 3_656 H64 H35 3.4089 no . 3_656 H64 H39 3.3089 no . 3_656 H64 H45 3.0666 no . 3_656 H64 H48 2.6681 no . 3_656 H64 H82 3.0457 no . 4_555 H65 C28 3.0725 no . 3_656 H65 H39 2.6988 no . 3_656 H65 H40 3.5968 no . 3_656 H65 H41 2.5934 no . 3_656 H66 H82 3.0045 no . 4_555 H67 H32 3.1966 no . 1_545 H67 H41 2.9717 no . 3_656 H68 C4 3.5948 no . 1_545 H68 C19 2.9941 no . 1_545 H68 H10 3.3068 no . 1_545 H68 H11 3.1487 no . 1_545 H68 H32 2.3171 no . 1_545 H68 H33 2.8285 no . 1_545 H69 C12 2.8774 no . 2_546 H69 H14 2.6803 no . 2_546 H69 H15 2.7359 no . 2_546 H69 H16 2.7210 no . 2_546 H70 H5 3.5325 no . 3_556 H70 H8 3.4749 no . 1_545 H70 H16 3.4415 no . 2_546 H70 H77 3.3081 no . 1_545 H71 C12 3.5401 no . 2_546 H71 H14 2.9004 no . 2_546 H71 H16 3.3332 no . 2_546 H73 H34 3.5017 no . 1_545 H73 H43 3.5903 no . 1_545 H73 H46 3.3849 no . 2_545 H73 H53 3.4399 no . 2_545 H73 H59 2.9316 no . 3_656 H74 C31 3.2929 no . 2_545 H74 H32 3.5733 no . 1_545 H74 H33 3.3689 no . 1_545 H74 H46 2.7449 no . 2_545 H74 H47 2.9580 no . 2_545 H74 H77 3.0558 no . 1_545 H75 C31 3.5604 no . 2_545 H75 H46 2.6939 no . 2_545 H76 H47 2.9547 no . 2_555 H76 H49 3.3419 no . 2_555 H77 H5 3.0888 no . 3_566 H77 H47 3.0049 no . 2_555 H77 H70 3.3081 no . 1_565 H77 H74 3.0558 no . 1_565 H78 C2 3.1954 no . 3_566 H78 C3 3.5031 no . 3_566 H78 H5 2.6134 no . 3_566 H78 H6 3.0916 no . 3_566 H78 H8 3.3673 no . 3_566 H78 H9 3.0198 no . 3_566 H79 C31 3.1152 no . 2_555 H79 H5 3.1754 no . 3_566 H79 H26 3.5570 no . 3_566 H79 H45 2.9053 no . 2_555 H79 H46 3.5726 no . 2_555 H79 H47 2.5036 no . 2_555 H80 H9 3.5310 no . 3_566 H80 H19 2.8268 no . 4_454 H80 H29 3.4729 no . 3_556 H81 C27 3.2408 no . 2_545 H81 H36 3.1546 no . 2_545 H81 H37 3.1679 no . 2_545 H81 H38 2.8613 no . 2_545 H82 C42 3.5415 no . 4_454 H82 C44 3.4434 no . 4_454 H82 H18 3.5469 no . 4_454 H82 H19 3.2041 no . 4_454 H82 H38 3.5910 no . 2_545 H82 H58 3.3040 no . 4_454 H82 H60 2.9788 no . 4_454 H82 H64 3.0457 no . 4_454 H82 H66 3.0045 no . 4_454 #============================================================================== #============================================================================== # Additional structures and associated data_? identifiers # should be added at this point if there is more than one # structure analysis in the CIF. #============================================================================== # End of CIF #============================================================================== _database_code_depnum_ccdc_archive 'CCDC 929158'