# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 182/1123 data_zr5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; bis-(acetylacetonato)-N(2-hydroxyethyl)salicylidenimino-zirconium(IV) ; _chemical_name_common Zr(IV)(acac)2sae _chemical_formula_moiety ? _chemical_formula_sum 'C38 H46 N2 O12 Zr2' _chemical_formula_weight 905.21 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'C' 'C' 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'N' 'N' 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Zr' 'Zr' -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting triclin _symmetry_space_group_name_H-M P-1 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 11.642(2) _cell_length_b 12.002(2) _cell_length_c 15.718(3) _cell_angle_alpha 89.32(3) _cell_angle_beta 70.01(3) _cell_angle_gamma 86.67(3) _cell_volume 2060.4(7) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used 7494 _cell_measurement_theta_min 2.18 _cell_measurement_theta_max 25.99 _exptl_crystal_description 'rhombic' _exptl_crystal_colour 'colourless' _exptl_crystal_size_max '0.2mm' _exptl_crystal_size_mid '0.2mm' _exptl_crystal_size_min '0.2mm' _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.459 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 928 _exptl_absorpt_coefficient_mu 0.566 _exptl_absorpt_correction_type 'none' _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'STOE Image Plate Diffraction system' _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 16331 _diffrn_reflns_av_R_equivalents 0.0711 _diffrn_reflns_av_sigmaI/netI 0.1133 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 25.99 _reflns_number_total 7494 _reflns_number_gt 4338 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'EXPOSE (Stoe & Cie Gmbh, Darmstadt, 1996)' _computing_cell_refinement 'CELL (Stoe & Cie Gmbh, Darmstadt, 1996)' _computing_data_reduction 'INTEGRATE (Stoe & Cie Gmbh, Darmstadt, 1996)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP' _computing_publication_material 'SHELXS-97 (Sheldrick, 1997)' _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 w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] 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 7494 _refine_ls_number_parameters 490 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0889 _refine_ls_R_factor_gt 0.0509 _refine_ls_wR_factor_ref 0.1251 _refine_ls_wR_factor_gt 0.1141 _refine_ls_goodness_of_fit_ref 0.821 _refine_ls_restrained_S_all 0.821 _refine_ls_shift/su_max 0.022 _refine_ls_shift/su_mean 0.001 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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group ZrA Zr 0.57019(5) 0.43303(4) 0.07689(3) 0.03767(16) Uani 1 d . . . C1A C 0.7204(5) 0.3934(4) 0.2136(3) 0.0395(12) Uani 1 d . . . C2A C 0.7924(6) 0.3130(5) 0.2415(4) 0.0494(15) Uani 1 d . . . H2A H 0.7975 0.2395 0.2219 0.058(5) Uiso 1 calc R . . C3A C 0.8550(6) 0.3405(5) 0.2969(4) 0.0560(17) Uani 1 d . . . H3A H 0.9033 0.2858 0.3133 0.058(5) Uiso 1 calc R . . C4A C 0.8478(6) 0.4487(5) 0.3290(4) 0.0555(16) Uani 1 d . . . H4A H 0.8896 0.4668 0.3674 0.058(5) Uiso 1 calc R . . C5A C 0.7777(6) 0.5285(5) 0.3031(4) 0.0506(15) Uani 1 d . . . H5A H 0.7728 0.6015 0.3239 0.058(5) Uiso 1 calc R . . C6A C 0.7136(5) 0.5030(4) 0.2460(3) 0.0394(12) Uani 1 d . . . C7A C 0.6411(5) 0.5924(5) 0.2232(3) 0.0403(13) Uani 1 d . . . H7A H 0.6388 0.6621 0.2490 0.058(5) Uiso 1 calc R . . N8A N 0.5803(4) 0.5831(4) 0.1706(3) 0.0422(11) Uani 1 d . . . C9A C 0.5115(6) 0.6846(4) 0.1547(4) 0.0497(16) Uani 1 d . . . H9A H 0.5347 0.7501 0.1790 0.035(5) Uiso 1 calc R . . H9B H 0.4241 0.6777 0.1835 0.035(5) Uiso 1 calc R . . C10A C 0.5440(6) 0.6934(4) 0.0548(4) 0.0472(15) Uani 1 d . . . H10A H 0.4953 0.7540 0.0400 0.035(5) Uiso 1 calc R . . H10B H 0.6298 0.7080 0.0268 0.035(5) Uiso 1 calc R . . O11A O 0.5196(4) 0.5892(3) 0.0224(2) 0.0453(10) Uani 1 d . . . O12A O 0.6569(4) 0.3634(3) 0.1631(3) 0.0437(9) Uani 1 d . . . O13A O 0.4857(4) 0.2689(3) 0.1165(3) 0.0469(10) Uani 1 d . . . C14A C 0.3618(8) 0.1136(6) 0.1490(6) 0.078(2) Uani 1 d . . . H14A H 0.4374 0.0778 0.1108 0.184(11) Uiso 1 calc R . . H14B H 0.2996 0.1053 0.1226 0.184(11) Uiso 1 calc R . . H14C H 0.3375 0.0797 0.2077 0.184(11) Uiso 1 calc R . . C15A C 0.3789(7) 0.2381(5) 0.1584(4) 0.0541(16) Uani 1 d . . . C16A C 0.2834(7) 0.3069(7) 0.2103(5) 0.0672(19) Uani 1 d . . . H16A H 0.2082 0.2766 0.2389 0.058(5) Uiso 1 calc R . . C17A C 0.2936(6) 0.4194(6) 0.2220(4) 0.0551(17) Uani 1 d . . . C18A C 0.1895(6) 0.4879(7) 0.2879(5) 0.074(2) Uani 1 d . . . H18A H 0.2122 0.5635 0.2881 0.184(11) Uiso 1 calc R . . H18B H 0.1715 0.4574 0.3475 0.184(11) Uiso 1 calc R . . H18C H 0.1185 0.4865 0.2702 0.184(11) Uiso 1 calc R . . O19A O 0.3882(4) 0.4692(3) 0.1807(3) 0.0512(10) Uani 1 d . . . O20A O 0.7438(4) 0.5083(3) 0.0103(3) 0.0488(10) Uani 1 d . . . C21A C 0.9351(6) 0.5737(6) -0.0758(5) 0.0678(19) Uani 1 d . . . H21A H 0.9019 0.6378 -0.0375 0.184(11) Uiso 1 calc R . . H21B H 0.9515 0.5943 -0.1379 0.184(11) Uiso 1 calc R . . H21C H 1.0098 0.5462 -0.0678 0.184(11) Uiso 1 calc R . . C22A C 0.8449(5) 0.4845(5) -0.0512(4) 0.0456(14) Uani 1 d . . . C23A C 0.8719(6) 0.3816(5) -0.0978(4) 0.0548(16) Uani 1 d . . . H23A H 0.9484 0.3687 -0.1422 0.058(5) Uiso 1 calc R . . C24A C 0.7904(6) 0.3004(5) -0.0802(4) 0.0457(14) Uani 1 d . . . C25A C 0.8212(7) 0.1975(5) -0.1404(4) 0.0638(19) Uani 1 d . . . H25A H 0.7555 0.1480 -0.1198 0.184(11) Uiso 1 calc R . . H25B H 0.8952 0.1603 -0.1380 0.184(11) Uiso 1 calc R . . H25C H 0.8325 0.2191 -0.2016 0.184(11) Uiso 1 calc R . . O26A O 0.6869(4) 0.3036(3) -0.0190(3) 0.0497(10) Uani 1 d . . . ZrB Zr 0.42361(5) 0.06989(4) 0.60809(3) 0.03552(15) Uani 1 d . . . C1B C 0.2606(5) 0.1140(5) 0.8164(3) 0.0412(13) Uani 1 d . . . C2B C 0.1695(6) 0.1874(5) 0.8712(4) 0.0537(16) Uani 1 d . . . H2B H 0.1535 0.2561 0.8483 0.058(5) Uiso 1 calc R . . C3B C 0.1024(7) 0.1605(6) 0.9589(4) 0.068(2) Uani 1 d . . . H3B H 0.0407 0.2102 0.9942 0.058(5) Uiso 1 calc R . . C4B C 0.1268(8) 0.0593(6) 0.9948(5) 0.077(2) Uani 1 d . . . H4B H 0.0843 0.0423 1.0548 0.058(5) Uiso 1 calc R . . C5B C 0.2143(7) -0.0152(6) 0.9408(4) 0.068(2) Uani 1 d . . . H5B H 0.2286 -0.0840 0.9643 0.058(5) Uiso 1 calc R . . C6B C 0.2823(5) 0.0099(4) 0.8514(4) 0.0440(13) Uani 1 d . . . C7B C 0.3648(5) -0.0771(5) 0.7980(4) 0.0429(13) Uani 1 d . . . H7B H 0.3749 -0.1427 0.8274 0.058(5) Uiso 1 calc R . . N8B N 0.4256(4) -0.0711(3) 0.7130(3) 0.0398(11) Uani 1 d . . . C9B C 0.4970(6) -0.1728(4) 0.6669(4) 0.0448(14) Uani 1 d . . . H9C H 0.5841 -0.1624 0.6485 0.035(5) Uiso 1 calc R . . H9D H 0.4782 -0.2365 0.7069 0.035(5) Uiso 1 calc R . . C10B C 0.4604(6) -0.1899(4) 0.5871(3) 0.0425(13) Uani 1 d . . . H10C H 0.5114 -0.2500 0.5495 0.035(5) Uiso 1 calc R . . H10D H 0.3759 -0.2101 0.6062 0.035(5) Uiso 1 calc R . . O11B O 0.4744(3) -0.0885(3) 0.5368(2) 0.0396(9) Uani 1 d . . . O12B O 0.3283(4) 0.1445(3) 0.7338(2) 0.0439(9) Uani 1 d . . . O13B O 0.4926(4) 0.2416(3) 0.6024(2) 0.0464(10) Uani 1 d . . . C14B C 0.6010(8) 0.4056(6) 0.5696(5) 0.075(2) Uani 1 d . . . H14D H 0.5656 0.4271 0.5245 0.184(11) Uiso 1 calc R . . H14E H 0.6848 0.4254 0.5499 0.184(11) Uiso 1 calc R . . H14F H 0.5561 0.4435 0.6256 0.184(11) Uiso 1 calc R . . C15B C 0.5957(7) 0.2801(5) 0.5836(4) 0.0500(15) Uani 1 d . . . C16B C 0.7023(6) 0.2167(6) 0.5741(4) 0.0605(17) Uani 1 d . . . H16B H 0.7763 0.2511 0.5551 0.058(5) Uiso 1 calc R . . C17B C 0.7023(6) 0.1018(6) 0.5922(4) 0.0502(15) Uani 1 d . . . C18B C 0.8191(7) 0.0367(7) 0.5840(6) 0.076(2) Uani 1 d . . . H18D H 0.8251 -0.0303 0.5496 0.184(11) Uiso 1 calc R . . H18E H 0.8199 0.0176 0.6432 0.184(11) Uiso 1 calc R . . H18F H 0.8872 0.0810 0.5538 0.184(11) Uiso 1 calc R . . O19B O 0.6075(4) 0.0469(3) 0.6156(3) 0.0469(10) Uani 1 d . . . O20B O 0.2451(3) -0.0095(3) 0.6451(2) 0.0432(9) Uani 1 d . . . C21B C 0.0355(6) -0.0400(6) 0.7214(5) 0.0647(18) Uani 1 d . . . H21D H 0.0630 -0.1173 0.7114 0.184(11) Uiso 1 calc R . . H21E H -0.0354 -0.0265 0.7039 0.184(11) Uiso 1 calc R . . H21F H 0.0149 -0.0219 0.7844 0.184(11) Uiso 1 calc R . . C22B C 0.1352(5) 0.0310(5) 0.6662(4) 0.0440(14) Uani 1 d . . . C23B C 0.1044(5) 0.1349(5) 0.6361(4) 0.0469(14) Uani 1 d . . . H23B H 0.0229 0.1617 0.6566 0.058(5) Uiso 1 calc R . . C24B C 0.1914(6) 0.1993(5) 0.5768(4) 0.0444(14) Uani 1 d . . . C25B C 0.1527(7) 0.2961(5) 0.5269(5) 0.065(2) Uani 1 d . . . H25D H 0.2196 0.3437 0.5027 0.184(11) Uiso 1 calc R . . H25E H 0.0839 0.3381 0.5682 0.184(11) Uiso 1 calc R . . H25F H 0.1302 0.2675 0.4783 0.184(11) Uiso 1 calc R . . O26B O 0.3056(4) 0.1801(3) 0.5554(3) 0.0472(10) Uani 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 ZrA 0.0457(4) 0.0289(3) 0.0385(3) 0.0025(2) -0.0148(3) -0.0009(3) C1A 0.041(3) 0.036(3) 0.040(3) 0.005(2) -0.013(2) -0.006(3) C2A 0.059(4) 0.037(3) 0.058(4) 0.005(3) -0.027(3) -0.003(3) C3A 0.063(4) 0.044(3) 0.071(4) 0.008(3) -0.036(4) 0.000(3) C4A 0.063(4) 0.051(4) 0.066(4) 0.005(3) -0.040(3) -0.007(3) C5A 0.056(4) 0.044(3) 0.055(4) -0.008(3) -0.024(3) 0.000(3) C6A 0.040(3) 0.037(3) 0.038(3) 0.000(2) -0.010(2) -0.004(3) C7A 0.042(3) 0.039(3) 0.039(3) -0.003(2) -0.012(2) -0.005(3) N8A 0.055(3) 0.032(2) 0.038(2) -0.0011(18) -0.015(2) -0.001(2) C9A 0.072(4) 0.026(3) 0.059(4) -0.009(2) -0.034(3) 0.011(3) C10A 0.074(4) 0.024(2) 0.052(3) 0.003(2) -0.033(3) -0.003(3) O11A 0.069(3) 0.0293(18) 0.048(2) -0.0003(16) -0.033(2) -0.0001(19) O12A 0.053(2) 0.0324(19) 0.051(2) 0.0047(16) -0.0240(19) -0.0042(18) O13A 0.054(3) 0.037(2) 0.055(2) 0.0135(17) -0.025(2) -0.012(2) C14A 0.094(6) 0.055(4) 0.096(6) 0.017(4) -0.043(5) -0.031(4) C15A 0.063(4) 0.057(4) 0.054(4) 0.017(3) -0.034(3) -0.017(4) C16A 0.052(4) 0.078(5) 0.066(4) 0.020(4) -0.012(3) -0.014(4) C17A 0.044(4) 0.071(4) 0.053(4) 0.010(3) -0.021(3) 0.000(4) C18A 0.056(4) 0.091(5) 0.062(4) 0.001(4) -0.006(3) 0.011(4) O19A 0.046(3) 0.051(2) 0.052(2) 0.0006(19) -0.011(2) -0.004(2) O20A 0.053(3) 0.040(2) 0.047(2) 0.0017(17) -0.009(2) -0.003(2) C21A 0.057(4) 0.065(4) 0.071(4) -0.001(3) -0.008(3) -0.009(4) C22A 0.045(4) 0.045(3) 0.046(3) 0.008(3) -0.014(3) -0.008(3) C23A 0.047(4) 0.051(4) 0.057(4) -0.010(3) -0.006(3) 0.002(3) C24A 0.051(4) 0.043(3) 0.045(3) -0.006(2) -0.020(3) 0.008(3) C25A 0.077(5) 0.043(3) 0.061(4) -0.016(3) -0.013(4) 0.015(3) O26A 0.054(3) 0.035(2) 0.053(2) -0.0072(17) -0.010(2) 0.003(2) ZrB 0.0412(3) 0.0290(3) 0.0354(3) 0.0026(2) -0.0122(2) 0.0005(2) C1B 0.046(3) 0.043(3) 0.031(3) -0.004(2) -0.007(2) -0.005(3) C2B 0.063(4) 0.036(3) 0.051(3) -0.002(3) -0.007(3) 0.000(3) C3B 0.069(5) 0.053(4) 0.058(4) -0.011(3) 0.010(3) -0.006(4) C4B 0.102(6) 0.059(4) 0.049(4) 0.008(3) 0.000(4) -0.007(4) C5B 0.088(5) 0.052(4) 0.045(4) 0.003(3) 0.000(3) 0.007(4) C6B 0.054(4) 0.037(3) 0.039(3) -0.002(2) -0.014(3) -0.003(3) C7B 0.049(3) 0.040(3) 0.043(3) 0.010(2) -0.019(3) -0.004(3) N8B 0.052(3) 0.031(2) 0.037(2) 0.0048(18) -0.018(2) 0.004(2) C9B 0.055(4) 0.030(3) 0.046(3) 0.006(2) -0.014(3) 0.011(3) C10B 0.060(4) 0.026(3) 0.039(3) 0.009(2) -0.014(3) -0.006(3) O11B 0.054(2) 0.0275(17) 0.0297(18) 0.0050(14) -0.0059(16) 0.0024(17) O12B 0.053(2) 0.0307(18) 0.044(2) -0.0022(15) -0.0113(18) 0.0021(18) O13B 0.056(3) 0.035(2) 0.045(2) 0.0014(16) -0.0115(19) -0.007(2) C14B 0.091(6) 0.050(4) 0.075(5) 0.007(3) -0.015(4) -0.024(4) C15B 0.063(4) 0.041(3) 0.044(3) 0.003(2) -0.015(3) -0.013(3) C16B 0.052(4) 0.063(4) 0.067(4) 0.001(3) -0.018(3) -0.017(4) C17B 0.046(4) 0.061(4) 0.043(3) -0.002(3) -0.015(3) -0.007(3) C18B 0.058(5) 0.081(5) 0.100(6) -0.012(4) -0.039(4) 0.000(4) O19B 0.039(2) 0.050(2) 0.053(2) 0.0075(18) -0.0171(19) -0.005(2) O20B 0.044(2) 0.037(2) 0.048(2) 0.0002(16) -0.0154(18) 0.0044(19) C21B 0.047(4) 0.057(4) 0.080(5) 0.008(3) -0.009(3) -0.003(3) C22B 0.044(3) 0.046(3) 0.044(3) -0.008(2) -0.018(3) 0.004(3) C23B 0.038(3) 0.049(3) 0.053(3) -0.001(3) -0.014(3) 0.005(3) C24B 0.053(4) 0.039(3) 0.048(3) -0.005(2) -0.028(3) 0.009(3) C25B 0.082(5) 0.047(4) 0.076(5) 0.013(3) -0.041(4) 0.011(4) O26B 0.048(3) 0.041(2) 0.053(2) 0.0115(17) -0.0187(19) 0.003(2) _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 ZrA O12A 2.089(3) . ? ZrA O20A 2.178(4) . ? ZrA O11A 2.181(4) 2_665 ? ZrA O11A 2.185(3) . ? ZrA O19A 2.211(4) . ? ZrA O26A 2.223(4) . ? ZrA O13A 2.239(4) . ? ZrA N8A 2.373(4) . ? ZrA ZrA 3.6608(14) 2_665 ? C1A O12A 1.322(6) . ? C1A C2A 1.404(7) . ? C1A C6A 1.404(7) . ? C2A C3A 1.367(8) . ? C2A H2A 0.9300 . ? C3A C4A 1.386(9) . ? C3A H3A 0.9300 . ? C4A C5A 1.370(8) . ? C4A H4A 0.9300 . ? C5A C6A 1.395(8) . ? C5A H5A 0.9300 . ? C6A C7A 1.444(7) . ? C7A N8A 1.268(7) . ? C7A H7A 0.9300 . ? N8A C9A 1.484(6) . ? C9A C10A 1.488(8) . ? C9A H9A 0.9700 . ? C9A H9B 0.9700 . ? C10A O11A 1.435(6) . ? C10A H10A 0.9700 . ? C10A H10B 0.9700 . ? O11A ZrA 2.181(4) 2_665 ? O13A C15A 1.266(8) . ? C14A C15A 1.535(10) . ? C14A H14A 0.9600 . ? C14A H14B 0.9600 . ? C14A H14C 0.9600 . ? C15A C16A 1.368(9) . ? C16A C17A 1.383(10) . ? C16A H16A 0.9300 . ? C17A O19A 1.252(8) . ? C17A C18A 1.505(9) . ? C18A H18A 0.9600 . ? C18A H18B 0.9600 . ? C18A H18C 0.9600 . ? O20A C22A 1.261(7) . ? C21A C22A 1.498(9) . ? C21A H21A 0.9600 . ? C21A H21B 0.9600 . ? C21A H21C 0.9600 . ? C22A C23A 1.406(8) . ? C23A C24A 1.360(9) . ? C23A H23A 0.9300 . ? C24A O26A 1.258(7) . ? C24A C25A 1.514(8) . ? C25A H25A 0.9600 . ? C25A H25B 0.9600 . ? C25A H25C 0.9600 . ? ZrB O12B 2.089(4) . ? ZrB O11B 2.165(3) . ? ZrB O19B 2.186(4) . ? ZrB O11B 2.195(3) 2_656 ? ZrB O26B 2.206(3) . ? ZrB O20B 2.226(4) . ? ZrB O13B 2.245(4) . ? ZrB N8B 2.353(4) . ? ZrB ZrB 3.6304(17) 2_656 ? C1B O12B 1.328(6) . ? C1B C2B 1.390(7) . ? C1B C6B 1.403(7) . ? C2B C3B 1.377(9) . ? C2B H2B 0.9300 . ? C3B C4B 1.389(9) . ? C3B H3B 0.9300 . ? C4B C5B 1.370(9) . ? C4B H4B 0.9300 . ? C5B C6B 1.396(8) . ? C5B H5B 0.9300 . ? C6B C7B 1.439(7) . ? C7B N8B 1.284(7) . ? C7B H7B 0.9300 . ? N8B C9B 1.482(6) . ? C9B C10B 1.477(8) . ? C9B H9C 0.9700 . ? C9B H9D 0.9700 . ? C10B O11B 1.430(6) . ? C10B H10C 0.9700 . ? C10B H10D 0.9700 . ? O11B ZrB 2.195(3) 2_656 ? O13B C15B 1.249(8) . ? C14B C15B 1.521(9) . ? C14B H14D 0.9600 . ? C14B H14E 0.9600 . ? C14B H14F 0.9600 . ? C15B C16B 1.381(9) . ? C16B C17B 1.405(9) . ? C16B H16B 0.9300 . ? C17B O19B 1.259(7) . ? C17B C18B 1.495(9) . ? C18B H18D 0.9600 . ? C18B H18E 0.9600 . ? C18B H18F 0.9600 . ? O20B C22B 1.276(6) . ? C21B C22B 1.495(9) . ? C21B H21D 0.9600 . ? C21B H21E 0.9600 . ? C21B H21F 0.9600 . ? C22B C23B 1.399(8) . ? C23B C24B 1.385(9) . ? C23B H23B 0.9300 . ? C24B O26B 1.263(7) . ? C24B C25B 1.527(7) . ? C25B H25D 0.9600 . ? C25B H25E 0.9600 . ? C25B H25F 0.9600 . ? 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 O12A ZrA O20A 84.67(15) . . ? O12A ZrA O11A 149.43(14) . 2_665 ? O20A ZrA O11A 108.74(15) . 2_665 ? O12A ZrA O11A 144.46(14) . . ? O20A ZrA O11A 75.70(15) . . ? O11A ZrA O11A 66.03(16) 2_665 . ? O12A ZrA O19A 97.32(15) . . ? O20A ZrA O19A 141.39(15) . . ? O11A ZrA O19A 88.90(16) 2_665 . ? O11A ZrA O19A 81.18(15) . . ? O12A ZrA O26A 82.93(14) . . ? O20A ZrA O26A 74.60(15) . . ? O11A ZrA O26A 74.87(14) 2_665 . ? O11A ZrA O26A 118.71(14) . . ? O19A ZrA O26A 144.00(17) . . ? O12A ZrA O13A 75.77(15) . . ? O20A ZrA O13A 142.92(14) . . ? O11A ZrA O13A 77.51(14) 2_665 . ? O11A ZrA O13A 135.50(15) . . ? O19A ZrA O13A 73.23(16) . . ? O26A ZrA O13A 71.99(15) . . ? O12A ZrA N8A 74.97(14) . . ? O20A ZrA N8A 73.00(16) . . ? O11A ZrA N8A 134.68(14) 2_665 . ? O11A ZrA N8A 71.10(14) . . ? O19A ZrA N8A 70.42(17) . . ? O26A ZrA N8A 142.07(16) . . ? O13A ZrA N8A 129.16(15) . . ? O12A ZrA ZrA 176.93(11) . 2_665 ? O20A ZrA ZrA 92.52(10) . 2_665 ? O11A ZrA ZrA 33.05(9) 2_665 2_665 ? O11A ZrA ZrA 32.98(9) . 2_665 ? O19A ZrA ZrA 84.09(10) . 2_665 ? O26A ZrA ZrA 97.54(10) . 2_665 ? O13A ZrA ZrA 107.27(10) . 2_665 ? N8A ZrA ZrA 103.04(10) . 2_665 ? O12A C1A C2A 120.0(5) . . ? O12A C1A C6A 122.4(4) . . ? C2A C1A C6A 117.5(5) . . ? C3A C2A C1A 121.4(5) . . ? C3A C2A H2A 119.3 . . ? C1A C2A H2A 119.3 . . ? C2A C3A C4A 121.0(5) . . ? C2A C3A H3A 119.5 . . ? C4A C3A H3A 119.5 . . ? C5A C4A C3A 118.7(6) . . ? C5A C4A H4A 120.7 . . ? C3A C4A H4A 120.7 . . ? C4A C5A C6A 121.5(5) . . ? C4A C5A H5A 119.2 . . ? C6A C5A H5A 119.2 . . ? C5A C6A C1A 119.9(5) . . ? C5A C6A C7A 117.6(5) . . ? C1A C6A C7A 122.5(5) . . ? N8A C7A C6A 125.1(5) . . ? N8A C7A H7A 117.5 . . ? C6A C7A H7A 117.5 . . ? C7A N8A C9A 117.5(4) . . ? C7A N8A ZrA 131.3(3) . . ? C9A N8A ZrA 110.9(3) . . ? N8A C9A C10A 106.2(4) . . ? N8A C9A H9A 110.5 . . ? C10A C9A H9A 110.5 . . ? N8A C9A H9B 110.5 . . ? C10A C9A H9B 110.5 . . ? H9A C9A H9B 108.7 . . ? O11A C10A C9A 107.4(5) . . ? O11A C10A H10A 110.2 . . ? C9A C10A H10A 110.2 . . ? O11A C10A H10B 110.2 . . ? C9A C10A H10B 110.2 . . ? H10A C10A H10B 108.5 . . ? C10A O11A ZrA 126.5(3) . 2_665 ? C10A O11A ZrA 119.5(3) . . ? ZrA O11A ZrA 113.97(16) 2_665 . ? C1A O12A ZrA 140.2(3) . . ? C15A O13A ZrA 135.4(4) . . ? C15A C14A H14A 109.5 . . ? C15A C14A H14B 109.5 . . ? H14A C14A H14B 109.5 . . ? C15A C14A H14C 109.5 . . ? H14A C14A H14C 109.5 . . ? H14B C14A H14C 109.5 . . ? O13A C15A C16A 124.7(6) . . ? O13A C15A C14A 115.0(6) . . ? C16A C15A C14A 120.3(7) . . ? C15A C16A C17A 122.9(7) . . ? C15A C16A H16A 118.5 . . ? C17A C16A H16A 118.5 . . ? O19A C17A C16A 123.0(6) . . ? O19A C17A C18A 116.6(7) . . ? C16A C17A C18A 120.4(7) . . ? C17A C18A H18A 109.5 . . ? C17A C18A H18B 109.5 . . ? H18A C18A H18B 109.5 . . ? C17A C18A H18C 109.5 . . ? H18A C18A H18C 109.5 . . ? H18B C18A H18C 109.5 . . ? C17A O19A ZrA 138.9(4) . . ? C22A O20A ZrA 138.7(4) . . ? C22A C21A H21A 109.5 . . ? C22A C21A H21B 109.5 . . ? H21A C21A H21B 109.5 . . ? C22A C21A H21C 109.5 . . ? H21A C21A H21C 109.5 . . ? H21B C21A H21C 109.5 . . ? O20A C22A C23A 122.8(6) . . ? O20A C22A C21A 116.6(5) . . ? C23A C22A C21A 120.6(6) . . ? C24A C23A C22A 122.4(6) . . ? C24A C23A H23A 118.8 . . ? C22A C23A H23A 118.8 . . ? O26A C24A C23A 125.8(5) . . ? O26A C24A C25A 115.2(6) . . ? C23A C24A C25A 119.0(6) . . ? C24A C25A H25A 109.5 . . ? C24A C25A H25B 109.5 . . ? H25A C25A H25B 109.5 . . ? C24A C25A H25C 109.5 . . ? H25A C25A H25C 109.5 . . ? H25B C25A H25C 109.5 . . ? C24A O26A ZrA 135.3(4) . . ? O12B ZrB O11B 143.82(13) . . ? O12B ZrB O19B 100.91(15) . . ? O11B ZrB O19B 82.51(15) . . ? O12B ZrB O11B 148.82(13) . 2_656 ? O11B ZrB O11B 67.25(15) . 2_656 ? O19B ZrB O11B 82.70(15) . 2_656 ? O12B ZrB O26B 85.94(14) . . ? O11B ZrB O26B 112.72(14) . . ? O19B ZrB O26B 143.49(16) . . ? O11B ZrB O26B 74.20(14) 2_656 . ? O12B ZrB O20B 78.65(15) . . ? O11B ZrB O20B 77.52(14) . . ? O19B ZrB O20B 142.58(14) . . ? O11B ZrB O20B 117.00(15) 2_656 . ? O26B ZrB O20B 73.89(14) . . ? O12B ZrB O13B 73.76(15) . . ? O11B ZrB O13B 139.83(14) . . ? O19B ZrB O13B 73.98(15) . . ? O11B ZrB O13B 77.66(14) 2_656 . ? O26B ZrB O13B 73.72(15) . . ? O20B ZrB O13B 138.44(14) . . ? O12B ZrB N8B 75.94(14) . . ? O11B ZrB N8B 71.30(13) . . ? O19B ZrB N8B 70.71(16) . . ? O11B ZrB N8B 132.98(13) 2_656 . ? O26B ZrB N8B 144.71(16) . . ? O20B ZrB N8B 73.01(15) . . ? O13B ZrB N8B 127.26(15) . . ? O12B ZrB ZrB 176.98(11) . 2_656 ? O11B ZrB ZrB 33.89(9) . 2_656 ? O19B ZrB ZrB 81.11(11) . 2_656 ? O11B ZrB ZrB 33.36(9) 2_656 2_656 ? O26B ZrB ZrB 93.77(11) . 2_656 ? O20B ZrB ZrB 98.38(10) . 2_656 ? O13B ZrB ZrB 109.05(11) . 2_656 ? N8B ZrB ZrB 102.77(10) . 2_656 ? O12B C1B C2B 120.0(5) . . ? O12B C1B C6B 121.3(5) . . ? C2B C1B C6B 118.7(5) . . ? C3B C2B C1B 121.3(6) . . ? C3B C2B H2B 119.4 . . ? C1B C2B H2B 119.4 . . ? C2B C3B C4B 120.1(6) . . ? C2B C3B H3B 120.0 . . ? C4B C3B H3B 120.0 . . ? C5B C4B C3B 119.3(6) . . ? C5B C4B H4B 120.3 . . ? C3B C4B H4B 120.3 . . ? C4B C5B C6B 121.5(6) . . ? C4B C5B H5B 119.3 . . ? C6B C5B H5B 119.3 . . ? C5B C6B C1B 119.1(5) . . ? C5B C6B C7B 117.2(5) . . ? C1B C6B C7B 123.5(5) . . ? N8B C7B C6B 125.0(5) . . ? N8B C7B H7B 117.5 . . ? C6B C7B H7B 117.5 . . ? C7B N8B C9B 117.7(4) . . ? C7B N8B ZrB 130.5(3) . . ? C9B N8B ZrB 111.2(3) . . ? C10B C9B N8B 105.8(4) . . ? C10B C9B H9C 110.6 . . ? N8B C9B H9C 110.6 . . ? C10B C9B H9D 110.6 . . ? N8B C9B H9D 110.6 . . ? H9C C9B H9D 108.7 . . ? O11B C10B C9B 108.4(4) . . ? O11B C10B H10C 110.0 . . ? C9B C10B H10C 110.0 . . ? O11B C10B H10D 110.0 . . ? C9B C10B H10D 110.0 . . ? H10C C10B H10D 108.4 . . ? C10B O11B ZrB 119.6(3) . . ? C10B O11B ZrB 126.5(3) . 2_656 ? ZrB O11B ZrB 112.75(15) . 2_656 ? C1B O12B ZrB 138.4(3) . . ? C15B O13B ZrB 135.0(4) . . ? C15B C14B H14D 109.5 . . ? C15B C14B H14E 109.5 . . ? H14D C14B H14E 109.5 . . ? C15B C14B H14F 109.5 . . ? H14D C14B H14F 109.5 . . ? H14E C14B H14F 109.5 . . ? O13B C15B C16B 124.5(6) . . ? O13B C15B C14B 116.2(6) . . ? C16B C15B C14B 119.3(7) . . ? C15B C16B C17B 122.0(7) . . ? C15B C16B H16B 119.0 . . ? C17B C16B H16B 119.0 . . ? O19B C17B C16B 123.8(6) . . ? O19B C17B C18B 115.7(6) . . ? C16B C17B C18B 120.4(7) . . ? C17B C18B H18D 109.5 . . ? C17B C18B H18E 109.5 . . ? H18D C18B H18E 109.5 . . ? C17B C18B H18F 109.5 . . ? H18D C18B H18F 109.5 . . ? H18E C18B H18F 109.5 . . ? C17B O19B ZrB 135.9(4) . . ? C22B O20B ZrB 132.3(4) . . ? C22B C21B H21D 109.5 . . ? C22B C21B H21E 109.5 . . ? H21D C21B H21E 109.5 . . ? C22B C21B H21F 109.5 . . ? H21D C21B H21F 109.5 . . ? H21E C21B H21F 109.5 . . ? O20B C22B C23B 123.1(6) . . ? O20B C22B C21B 117.4(5) . . ? C23B C22B C21B 119.4(5) . . ? C24B C23B C22B 122.1(5) . . ? C24B C23B H23B 118.9 . . ? C22B C23B H23B 118.9 . . ? O26B C24B C23B 124.4(5) . . ? O26B C24B C25B 115.0(6) . . ? C23B C24B C25B 120.5(5) . . ? C24B C25B H25D 109.5 . . ? C24B C25B H25E 109.5 . . ? H25D C25B H25E 109.5 . . ? C24B C25B H25F 109.5 . . ? H25D C25B H25F 109.5 . . ? H25E C25B H25F 109.5 . . ? C24B O26B ZrB 134.6(4) . . ? 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 O12A C1A C2A C3A -177.2(6) . . . . ? C6A C1A C2A C3A -1.0(9) . . . . ? C1A C2A C3A C4A 1.3(10) . . . . ? C2A C3A C4A C5A -1.0(11) . . . . ? C3A C4A C5A C6A 0.5(10) . . . . ? C4A C5A C6A C1A -0.2(9) . . . . ? C4A C5A C6A C7A 179.3(6) . . . . ? O12A C1A C6A C5A 176.6(5) . . . . ? C2A C1A C6A C5A 0.5(8) . . . . ? O12A C1A C6A C7A -2.9(9) . . . . ? C2A C1A C6A C7A -179.1(5) . . . . ? C5A C6A C7A N8A 178.2(6) . . . . ? C1A C6A C7A N8A -2.3(9) . . . . ? C6A C7A N8A C9A -179.7(5) . . . . ? C6A C7A N8A ZrA -7.1(9) . . . . ? O12A ZrA N8A C7A 13.8(5) . . . . ? O20A ZrA N8A C7A -75.1(5) . . . . ? O11A ZrA N8A C7A -174.9(5) 2_665 . . . ? O11A ZrA N8A C7A -155.4(6) . . . . ? O19A ZrA N8A C7A 117.5(5) . . . . ? O26A ZrA N8A C7A -42.7(6) . . . . ? O13A ZrA N8A C7A 70.7(6) . . . . ? ZrA ZrA N8A C7A -163.8(5) 2_665 . . . ? O12A ZrA N8A C9A -173.1(4) . . . . ? O20A ZrA N8A C9A 97.9(4) . . . . ? O11A ZrA N8A C9A -1.9(5) 2_665 . . . ? O11A ZrA N8A C9A 17.6(4) . . . . ? O19A ZrA N8A C9A -69.5(4) . . . . ? O26A ZrA N8A C9A 130.4(4) . . . . ? O13A ZrA N8A C9A -116.3(4) . . . . ? ZrA ZrA N8A C9A 9.3(4) 2_665 . . . ? C7A N8A C9A C10A 130.4(6) . . . . ? ZrA N8A C9A C10A -43.7(6) . . . . ? N8A C9A C10A O11A 54.0(6) . . . . ? C9A C10A O11A ZrA 136.3(4) . . . 2_665 ? C9A C10A O11A ZrA -42.0(6) . . . . ? O12A ZrA O11A C10A -4.5(6) . . . . ? O20A ZrA O11A C10A -63.1(4) . . . . ? O11A ZrA O11A C10A 178.5(5) 2_665 . . . ? O19A ZrA O11A C10A 85.7(4) . . . . ? O26A ZrA O11A C10A -126.2(4) . . . . ? O13A ZrA O11A C10A 140.7(4) . . . . ? N8A ZrA O11A C10A 13.5(4) . . . . ? ZrA ZrA O11A C10A 178.5(5) 2_665 . . . ? O12A ZrA O11A ZrA 176.99(19) . . . 2_665 ? O20A ZrA O11A ZrA 118.4(2) . . . 2_665 ? O11A ZrA O11A ZrA 0.001(1) 2_665 . . 2_665 ? O19A ZrA O11A ZrA -92.7(2) . . . 2_665 ? O26A ZrA O11A ZrA 55.3(3) . . . 2_665 ? O13A ZrA O11A ZrA -37.8(3) . . . 2_665 ? N8A ZrA O11A ZrA -165.0(2) . . . 2_665 ? C2A C1A O12A ZrA -161.5(4) . . . . ? C6A C1A O12A ZrA 22.5(9) . . . . ? O20A ZrA O12A C1A 51.1(6) . . . . ? O11A ZrA O12A C1A 169.5(5) 2_665 . . . ? O11A ZrA O12A C1A -5.1(7) . . . . ? O19A ZrA O12A C1A -90.1(6) . . . . ? O26A ZrA O12A C1A 126.2(6) . . . . ? O13A ZrA O12A C1A -160.7(6) . . . . ? N8A ZrA O12A C1A -22.7(5) . . . . ? ZrA ZrA O12A C1A 27(2) 2_665 . . . ? O12A ZrA O13A C15A 117.7(5) . . . . ? O20A ZrA O13A C15A 178.1(5) . . . . ? O11A ZrA O13A C15A -77.3(5) 2_665 . . . ? O11A ZrA O13A C15A -42.3(6) . . . . ? O19A ZrA O13A C15A 15.4(5) . . . . ? O26A ZrA O13A C15A -155.2(5) . . . . ? N8A ZrA O13A C15A 61.2(5) . . . . ? ZrA ZrA O13A C15A -62.7(5) 2_665 . . . ? ZrA O13A C15A C16A -14.8(9) . . . . ? ZrA O13A C15A C14A 166.1(4) . . . . ? O13A C15A C16A C17A 0.3(10) . . . . ? C14A C15A C16A C17A 179.4(6) . . . . ? C15A C16A C17A O19A 5.6(10) . . . . ? C15A C16A C17A C18A -173.2(6) . . . . ? C16A C17A O19A ZrA 2.6(10) . . . . ? C18A C17A O19A ZrA -178.6(4) . . . . ? O12A ZrA O19A C17A -82.1(6) . . . . ? O20A ZrA O19A C17A -172.8(5) . . . . ? O11A ZrA O19A C17A 67.8(6) 2_665 . . . ? O11A ZrA O19A C17A 133.8(6) . . . . ? O26A ZrA O19A C17A 5.9(7) . . . . ? O13A ZrA O19A C17A -9.4(5) . . . . ? N8A ZrA O19A C17A -153.3(6) . . . . ? ZrA ZrA O19A C17A 100.6(6) 2_665 . . . ? O12A ZrA O20A C22A 87.5(5) . . . . ? O11A ZrA O20A C22A -64.3(5) 2_665 . . . ? O11A ZrA O20A C22A -122.4(5) . . . . ? O19A ZrA O20A C22A -177.4(5) . . . . ? O26A ZrA O20A C22A 3.4(5) . . . . ? O13A ZrA O20A C22A 29.7(6) . . . . ? N8A ZrA O20A C22A 163.4(6) . . . . ? ZrA ZrA O20A C22A -93.7(5) 2_665 . . . ? ZrA O20A C22A C23A -1.5(9) . . . . ? ZrA O20A C22A C21A 176.1(4) . . . . ? O20A C22A C23A C24A 0.5(9) . . . . ? C21A C22A C23A C24A -177.0(6) . . . . ? C22A C23A C24A O26A -4.3(10) . . . . ? C22A C23A C24A C25A 173.2(5) . . . . ? C23A C24A O26A ZrA 9.2(9) . . . . ? C25A C24A O26A ZrA -168.4(4) . . . . ? O12A ZrA O26A C24A -93.5(5) . . . . ? O20A ZrA O26A C24A -7.1(5) . . . . ? O11A ZrA O26A C24A 107.7(5) 2_665 . . . ? O11A ZrA O26A C24A 56.6(5) . . . . ? O19A ZrA O26A C24A 173.8(4) . . . . ? O13A ZrA O26A C24A -170.8(5) . . . . ? N8A ZrA O26A C24A -39.2(6) . . . . ? ZrA ZrA O26A C24A 83.5(5) 2_665 . . . ? O12B C1B C2B C3B -176.4(6) . . . . ? C6B C1B C2B C3B 1.1(10) . . . . ? C1B C2B C3B C4B 1.3(12) . . . . ? C2B C3B C4B C5B -2.9(13) . . . . ? C3B C4B C5B C6B 2.2(13) . . . . ? C4B C5B C6B C1B 0.1(11) . . . . ? C4B C5B C6B C7B -175.1(7) . . . . ? O12B C1B C6B C5B 175.6(6) . . . . ? C2B C1B C6B C5B -1.8(9) . . . . ? O12B C1B C6B C7B -9.5(9) . . . . ? C2B C1B C6B C7B 173.1(6) . . . . ? C5B C6B C7B N8B 173.5(7) . . . . ? C1B C6B C7B N8B -1.5(10) . . . . ? C6B C7B N8B C9B -174.1(5) . . . . ? C6B C7B N8B ZrB -3.9(9) . . . . ? O12B ZrB N8B C7B 12.3(5) . . . . ? O11B ZrB N8B C7B -152.1(6) . . . . ? O19B ZrB N8B C7B 119.5(6) . . . . ? O11B ZrB N8B C7B 178.8(5) 2_656 . . . ? O26B ZrB N8B C7B -48.9(6) . . . . ? O20B ZrB N8B C7B -69.9(5) . . . . ? O13B ZrB N8B C7B 68.8(6) . . . . ? ZrB ZrB N8B C7B -164.8(5) 2_656 . . . ? O12B ZrB N8B C9B -176.9(4) . . . . ? O11B ZrB N8B C9B 18.6(4) . . . . ? O19B ZrB N8B C9B -69.8(4) . . . . ? O11B ZrB N8B C9B -10.5(5) 2_656 . . . ? O26B ZrB N8B C9B 121.8(4) . . . . ? O20B ZrB N8B C9B 100.9(4) . . . . ? O13B ZrB N8B C9B -120.5(4) . . . . ? ZrB ZrB N8B C9B 5.9(4) 2_656 . . . ? C7B N8B C9B C10B 128.5(5) . . . . ? ZrB N8B C9B C10B -43.6(5) . . . . ? N8B C9B C10B O11B 52.5(6) . . . . ? C9B C10B O11B ZrB -39.8(6) . . . . ? C9B C10B O11B ZrB 127.4(4) . . . 2_656 ? O12B ZrB O11B C10B -14.6(5) . . . . ? O19B ZrB O11B C10B 83.6(4) . . . . ? O11B ZrB O11B C10B 168.8(5) 2_656 . . . ? O26B ZrB O11B C10B -130.9(4) . . . . ? O20B ZrB O11B C10B -64.5(4) . . . . ? O13B ZrB O11B C10B 137.7(4) . . . . ? N8B ZrB O11B C10B 11.5(4) . . . . ? ZrB ZrB O11B C10B 168.8(5) 2_656 . . . ? O12B ZrB O11B ZrB 176.55(19) . . . 2_656 ? O19B ZrB O11B ZrB -85.19(19) . . . 2_656 ? O11B ZrB O11B ZrB 0.000(2) 2_656 . . 2_656 ? O26B ZrB O11B ZrB 60.3(2) . . . 2_656 ? O20B ZrB O11B ZrB 126.66(19) . . . 2_656 ? O13B ZrB O11B ZrB -31.1(3) . . . 2_656 ? N8B ZrB O11B ZrB -157.3(2) . . . 2_656 ? C2B C1B O12B ZrB -151.0(5) . . . . ? C6B C1B O12B ZrB 31.6(9) . . . . ? O11B ZrB O12B C1B -2.1(7) . . . . ? O19B ZrB O12B C1B -94.3(5) . . . . ? O11B ZrB O12B C1B 171.8(5) 2_656 . . . ? O26B ZrB O12B C1B 121.9(5) . . . . ? O20B ZrB O12B C1B 47.5(5) . . . . ? O13B ZrB O12B C1B -163.9(6) . . . . ? N8B ZrB O12B C1B -27.6(5) . . . . ? ZrB ZrB O12B C1B 37(2) 2_656 . . . ? O12B ZrB O13B C15B 126.6(5) . . . . ? O11B ZrB O13B C15B -36.8(6) . . . . ? O19B ZrB O13B C15B 19.8(5) . . . . ? O11B ZrB O13B C15B -66.1(5) 2_656 . . . ? O26B ZrB O13B C15B -143.0(5) . . . . ? O20B ZrB O13B C15B 176.9(5) . . . . ? N8B ZrB O13B C15B 69.2(5) . . . . ? ZrB ZrB O13B C15B -54.6(5) 2_656 . . . ? ZrB O13B C15B C16B -11.8(9) . . . . ? ZrB O13B C15B C14B 167.5(4) . . . . ? O13B C15B C16B C17B -5.2(10) . . . . ? C14B C15B C16B C17B 175.5(6) . . . . ? C15B C16B C17B O19B 2.1(10) . . . . ? C15B C16B C17B C18B -178.0(6) . . . . ? C16B C17B O19B ZrB 19.1(9) . . . . ? C18B C17B O19B ZrB -160.8(4) . . . . ? O12B ZrB O19B C17B -92.9(5) . . . . ? O11B ZrB O19B C17B 123.6(5) . . . . ? O11B ZrB O19B C17B 55.7(5) 2_656 . . . ? O26B ZrB O19B C17B 5.0(7) . . . . ? O20B ZrB O19B C17B -178.5(5) . . . . ? O13B ZrB O19B C17B -23.5(5) . . . . ? N8B ZrB O19B C17B -163.7(6) . . . . ? ZrB ZrB O19B C17B 89.3(5) 2_656 . . . ? O12B ZrB O20B C22B 55.9(4) . . . . ? O11B ZrB O20B C22B -151.5(5) . . . . ? O19B ZrB O20B C22B 149.1(4) . . . . ? O11B ZrB O20B C22B -95.4(5) 2_656 . . . ? O26B ZrB O20B C22B -33.1(4) . . . . ? O13B ZrB O20B C22B 6.9(5) . . . . ? N8B ZrB O20B C22B 134.5(5) . . . . ? ZrB ZrB O20B C22B -124.7(4) 2_656 . . . ? ZrB O20B C22B C23B 27.1(8) . . . . ? ZrB O20B C22B C21B -156.3(4) . . . . ? O20B C22B C23B C24B 3.6(9) . . . . ? C21B C22B C23B C24B -172.9(6) . . . . ? C22B C23B C24B O26B -11.3(9) . . . . ? C22B C23B C24B C25B 164.3(6) . . . . ? C23B C24B O26B ZrB -12.0(9) . . . . ? C25B C24B O26B ZrB 172.2(4) . . . . ? O12B ZrB O26B C24B -53.6(5) . . . . ? O11B ZrB O26B C24B 94.3(5) . . . . ? O19B ZrB O26B C24B -156.5(5) . . . . ? O11B ZrB O26B C24B 150.7(5) 2_656 . . . ? O20B ZrB O26B C24B 25.7(5) . . . . ? O13B ZrB O26B C24B -127.9(5) . . . . ? N8B ZrB O26B C24B 4.9(7) . . . . ? ZrB ZrB O26B C24B 123.4(5) 2_656 . . . ? _diffrn_measured_fraction_theta_max 0.926 _diffrn_reflns_theta_full 25.99 _diffrn_measured_fraction_theta_full 0.926 _refine_diff_density_max 0.850 _refine_diff_density_min -1.202 _refine_diff_density_rms 0.097