# Electronic Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2012 data_global _journal_name_full Chem.Commun. _journal_coden_cambridge 0182 _journal_year ? _journal_volume ? _journal_page_first ? _publ_contact_author_name 'Gerald Kehr' _publ_contact_author_email kehrald@uni-muenster.de loop_ _publ_author_name G.Kehr G.Erker R.Frohlich C.Daniliuc 'Xin Xu' data_erk6162 _database_code_depnum_ccdc_archive 'CCDC 871479' #TrackingRef '- erk6162.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C59 H39 B Cl2 F20 P2 Zr' _chemical_formula_weight 1362.77 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pna21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 18.7974(2) _cell_length_b 14.70020(10) _cell_length_c 20.1020(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 5554.70(11) _cell_formula_units_Z 4 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 12062 _cell_measurement_theta_min 4.08 _cell_measurement_theta_max 28.28 _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.630 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2728 _exptl_absorpt_coefficient_mu 0.460 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8744 _exptl_absorpt_correction_T_max 0.9555 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator 'Montel mirror' _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 36266 _diffrn_reflns_av_R_equivalents 0.0390 _diffrn_reflns_av_sigmaI/netI 0.0263 _diffrn_reflns_limit_h_min -24 _diffrn_reflns_limit_h_max 24 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 26 _diffrn_reflns_theta_min 4.26 _diffrn_reflns_theta_max 28.51 _reflns_number_total 12951 _reflns_number_gt 11896 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-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. One dichloromethane molecule disordered over two positions was found in the asymmetric unit. Several restraints (SADI, SAME and SIMU) were used in order to improve refinement stability. ; _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^)+(0.0000P)^2^+7.5913P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.48(3) _refine_ls_number_reflns 12951 _refine_ls_number_parameters 783 _refine_ls_number_restraints 23 _refine_ls_R_factor_all 0.0501 _refine_ls_R_factor_gt 0.0427 _refine_ls_wR_factor_ref 0.0877 _refine_ls_wR_factor_gt 0.0824 _refine_ls_goodness_of_fit_ref 1.085 _refine_ls_restrained_S_all 1.127 _refine_ls_shift/su_max 0.001 _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 Zr1 Zr 0.663961(14) 0.125615(19) 0.750206(18) 0.02814(6) Uani 1 1 d . . . P1 P 0.63741(5) 0.03183(7) 0.63715(5) 0.03637(19) Uani 1 1 d . . . P2 P 0.54769(5) 0.33350(6) 0.80046(5) 0.03416(18) Uani 1 1 d . . . B1 B 0.6135(2) 0.2340(3) 0.31416(19) 0.0308(7) Uani 1 1 d . . . C1 C 0.58211(17) 0.2152(2) 0.69785(17) 0.0335(7) Uani 1 1 d . . . C2 C 0.59166(16) 0.2456(2) 0.7585(2) 0.0336(7) Uani 1 1 d . . . C10 C 0.5687(2) 0.0295(3) 0.80401(19) 0.0417(8) Uani 1 1 d . . . H10 H 0.5228 0.0328 0.7857 0.050 Uiso 1 1 calc R . . C11 C 0.5963(2) 0.0848(3) 0.85401(19) 0.0411(8) Uani 1 1 d . . . H11 H 0.5716 0.1316 0.8760 0.049 Uiso 1 1 calc R . . C12 C 0.6669(2) 0.0592(3) 0.86619(19) 0.0428(9) Uani 1 1 d . . . H12 H 0.6980 0.0860 0.8971 0.051 Uiso 1 1 calc R . . C13 C 0.6827(2) -0.0139(2) 0.82385(19) 0.0424(8) Uani 1 1 d . . . H13 H 0.7264 -0.0449 0.8215 0.051 Uiso 1 1 calc R . . C14 C 0.6226(2) -0.0324(3) 0.78604(18) 0.0444(9) Uani 1 1 d . . . H14 H 0.6186 -0.0785 0.7538 0.053 Uiso 1 1 calc R . . C15 C 0.7516(2) 0.2254(3) 0.6872(2) 0.0463(9) Uani 1 1 d . . . H15 H 0.7351 0.2596 0.6509 0.056 Uiso 1 1 calc R . . C16 C 0.75328(17) 0.2536(2) 0.7533(3) 0.0448(8) Uani 1 1 d . . . H16 H 0.7382 0.3104 0.7694 0.054 Uiso 1 1 calc R . . C17 C 0.7815(2) 0.1818(3) 0.7918(2) 0.0519(11) Uani 1 1 d . . . H17 H 0.7881 0.1820 0.8381 0.062 Uiso 1 1 calc R . . C18 C 0.79782(17) 0.1110(3) 0.7487(3) 0.0557(10) Uani 1 1 d . . . H18 H 0.8181 0.0550 0.7611 0.067 Uiso 1 1 calc R . . C19 C 0.7794(2) 0.1360(3) 0.6845(3) 0.0530(11) Uani 1 1 d . . . H19 H 0.7843 0.1000 0.6461 0.064 Uiso 1 1 calc R . . C21 C 0.53856(19) 0.2519(3) 0.64318(18) 0.0383(8) Uani 1 1 d . . . C22 C 0.5674(2) 0.3204(3) 0.6028(2) 0.0503(10) Uani 1 1 d . . . H22 H 0.6151 0.3380 0.6083 0.060 Uiso 1 1 calc R . . C23 C 0.5254(3) 0.3624(4) 0.5544(2) 0.0676(14) Uani 1 1 d . . . H23 H 0.5449 0.4090 0.5280 0.081 Uiso 1 1 calc R . . C24 C 0.4569(3) 0.3365(4) 0.5453(2) 0.0733(16) Uani 1 1 d . . . H24 H 0.4289 0.3659 0.5131 0.088 Uiso 1 1 calc R . . C25 C 0.4282(3) 0.2676(4) 0.5828(3) 0.0662(14) Uani 1 1 d . . . H25 H 0.3810 0.2492 0.5756 0.079 Uiso 1 1 calc R . . C26 C 0.4691(2) 0.2248(3) 0.6317(2) 0.0492(9) Uani 1 1 d . . . H26 H 0.4493 0.1773 0.6569 0.059 Uiso 1 1 calc R . . C31 C 0.6869(2) -0.0728(3) 0.6202(2) 0.0550(11) Uani 1 1 d . . . H31A H 0.6667 -0.1029 0.5817 0.083 Uiso 1 1 calc R . . H31B H 0.6840 -0.1128 0.6585 0.083 Uiso 1 1 calc R . . H31C H 0.7363 -0.0580 0.6115 0.083 Uiso 1 1 calc R . . C32 C 0.5458(2) -0.0072(3) 0.6289(2) 0.0486(9) Uani 1 1 d . . . H32A H 0.5141 0.0449 0.6284 0.073 Uiso 1 1 calc R . . H32B H 0.5340 -0.0463 0.6661 0.073 Uiso 1 1 calc R . . H32C H 0.5407 -0.0409 0.5876 0.073 Uiso 1 1 calc R . . C33 C 0.6503(2) 0.0944(3) 0.5600(2) 0.0512(10) Uani 1 1 d . . . H33A H 0.6408 0.0547 0.5225 0.077 Uiso 1 1 calc R . . H33B H 0.6990 0.1161 0.5577 0.077 Uiso 1 1 calc R . . H33C H 0.6180 0.1459 0.5588 0.077 Uiso 1 1 calc R . . C34 C 0.50278(19) 0.4131(3) 0.7475(2) 0.0472(8) Uani 1 1 d . . . H34A H 0.5374 0.4454 0.7207 0.071 Uiso 1 1 calc R . . H34B H 0.4765 0.4562 0.7745 0.071 Uiso 1 1 calc R . . H34C H 0.4701 0.3807 0.7186 0.071 Uiso 1 1 calc R . . C41 C 0.48141(19) 0.2807(3) 0.85290(18) 0.0375(7) Uani 1 1 d . . . C42 C 0.4404(2) 0.2111(3) 0.8264(2) 0.0459(9) Uani 1 1 d . . . H42 H 0.4460 0.1936 0.7818 0.055 Uiso 1 1 calc R . . C43 C 0.3911(2) 0.1678(3) 0.8667(3) 0.0568(11) Uani 1 1 d . . . H43 H 0.3632 0.1202 0.8494 0.068 Uiso 1 1 calc R . . C44 C 0.3829(2) 0.1942(4) 0.9313(3) 0.0656(14) Uani 1 1 d . . . H44 H 0.3500 0.1637 0.9586 0.079 Uiso 1 1 calc R . . C45 C 0.4216(3) 0.2642(4) 0.9568(2) 0.0652(13) Uani 1 1 d . . . H45 H 0.4144 0.2826 1.0011 0.078 Uiso 1 1 calc R . . C46 C 0.4713(2) 0.3082(3) 0.9180(2) 0.0534(10) Uani 1 1 d . . . H46 H 0.4981 0.3564 0.9357 0.064 Uiso 1 1 calc R . . C51 C 0.60725(19) 0.3951(2) 0.85403(18) 0.0375(8) Uani 1 1 d . . . C52 C 0.6085(2) 0.4895(3) 0.8550(2) 0.0497(10) Uani 1 1 d . . . H52 H 0.5788 0.5228 0.8264 0.060 Uiso 1 1 calc R . . C53 C 0.6534(3) 0.5340(3) 0.8982(3) 0.0607(12) Uani 1 1 d D . . H53 H 0.6544 0.5980 0.8989 0.073 Uiso 1 1 calc R . . C54 C 0.6963(3) 0.4860(4) 0.9397(3) 0.0704(15) Uani 1 1 d . . . H54 H 0.7276 0.5170 0.9683 0.084 Uiso 1 1 calc R . . C55 C 0.6946(3) 0.3926(4) 0.9404(3) 0.0637(13) Uani 1 1 d . . . H55 H 0.7231 0.3601 0.9705 0.076 Uiso 1 1 calc R . . C56 C 0.6508(2) 0.3464(3) 0.8966(2) 0.0502(10) Uani 1 1 d . . . H56 H 0.6506 0.2825 0.8958 0.060 Uiso 1 1 calc R . . C61 C 0.57959(16) 0.2833(2) 0.2472(2) 0.0328(6) Uani 1 1 d . . . F62 F 0.47396(10) 0.19395(14) 0.24180(12) 0.0452(5) Uani 1 1 d . . . C62 C 0.51620(18) 0.2595(2) 0.21615(17) 0.0357(7) Uani 1 1 d . . . F63 F 0.42952(12) 0.27010(18) 0.13119(12) 0.0544(6) Uani 1 1 d . . . C63 C 0.4910(2) 0.2981(3) 0.15826(19) 0.0402(8) Uani 1 1 d . . . F64 F 0.50647(15) 0.40344(19) 0.07099(13) 0.0636(7) Uani 1 1 d . . . C64 C 0.5298(2) 0.3650(3) 0.12747(19) 0.0448(9) Uani 1 1 d . . . F65 F 0.63305(15) 0.45513(18) 0.12467(14) 0.0666(8) Uani 1 1 d . . . C65 C 0.5938(2) 0.3910(3) 0.1544(2) 0.0454(9) Uani 1 1 d . . . F66 F 0.68189(11) 0.37576(16) 0.23429(11) 0.0500(6) Uani 1 1 d . . . C66 C 0.61716(19) 0.3487(3) 0.21204(18) 0.0376(8) Uani 1 1 d . . . C71 C 0.55295(18) 0.1829(2) 0.36038(16) 0.0313(7) Uani 1 1 d . . . F72 F 0.61898(12) 0.04820(14) 0.38374(11) 0.0441(5) Uani 1 1 d . . . C72 C 0.56013(18) 0.0994(2) 0.39232(17) 0.0347(7) Uani 1 1 d . . . F73 F 0.52075(13) -0.01890(15) 0.46285(12) 0.0514(6) Uani 1 1 d . . . C73 C 0.5094(2) 0.0627(2) 0.43435(17) 0.0384(8) Uani 1 1 d . . . F74 F 0.39706(13) 0.07290(18) 0.48615(12) 0.0578(6) Uani 1 1 d . . . C74 C 0.4475(2) 0.1085(3) 0.44597(19) 0.0421(8) Uani 1 1 d . . . F75 F 0.37589(11) 0.23619(18) 0.42596(13) 0.0535(6) Uani 1 1 d . . . C75 C 0.43671(19) 0.1905(3) 0.41639(19) 0.0419(8) Uani 1 1 d . . . F76 F 0.47720(12) 0.31052(16) 0.35187(12) 0.0465(6) Uani 1 1 d . . . C76 C 0.48941(19) 0.2266(2) 0.37618(18) 0.0359(7) Uani 1 1 d . . . C81 C 0.67326(18) 0.1644(2) 0.28142(17) 0.0342(7) Uani 1 1 d . . . F82 F 0.58285(10) 0.06219(14) 0.24777(15) 0.0495(5) Uani 1 1 d . . . C82 C 0.65241(16) 0.0838(2) 0.2495(2) 0.0383(6) Uani 1 1 d . . . F83 F 0.67259(16) -0.05245(17) 0.19072(16) 0.0685(8) Uani 1 1 d . . . C83 C 0.6979(2) 0.0239(3) 0.2195(2) 0.0479(9) Uani 1 1 d . . . F84 F 0.81455(16) -0.0156(2) 0.18836(17) 0.0764(9) Uani 1 1 d . . . C84 C 0.7694(2) 0.0430(3) 0.2178(2) 0.0523(10) Uani 1 1 d . . . F85 F 0.86300(11) 0.14184(19) 0.24416(17) 0.0649(7) Uani 1 1 d . . . C85 C 0.79315(17) 0.1216(3) 0.2458(3) 0.0449(8) Uani 1 1 d . . . F86 F 0.77526(11) 0.25596(16) 0.30262(13) 0.0496(5) Uani 1 1 d . . . C86 C 0.7462(2) 0.1811(3) 0.27659(18) 0.0391(8) Uani 1 1 d . . . C91 C 0.64850(17) 0.3058(2) 0.36927(17) 0.0333(7) Uani 1 1 d . . . F92 F 0.70977(12) 0.18313(15) 0.42092(12) 0.0450(5) Uani 1 1 d . . . C92 C 0.69156(18) 0.2726(2) 0.42015(18) 0.0349(7) Uani 1 1 d . . . F93 F 0.75788(12) 0.28507(18) 0.51955(11) 0.0535(6) Uani 1 1 d . . . C93 C 0.71789(19) 0.3232(3) 0.47185(18) 0.0416(8) Uani 1 1 d . . . F94 F 0.72726(16) 0.4658(2) 0.52515(14) 0.0738(8) Uani 1 1 d . . . C94 C 0.7021(2) 0.4139(3) 0.4752(2) 0.0488(10) Uani 1 1 d . . . F95 F 0.64388(17) 0.54019(17) 0.42850(16) 0.0744(8) Uani 1 1 d . . . C95 C 0.6594(2) 0.4518(3) 0.4267(2) 0.0471(9) Uani 1 1 d . . . F96 F 0.59071(13) 0.44006(15) 0.33221(12) 0.0525(6) Uani 1 1 d . . . C96 C 0.63347(19) 0.3966(3) 0.37610(19) 0.0396(8) Uani 1 1 d . . . C35 C 0.3568(8) 0.8610(9) 0.5761(8) 0.109(5) Uani 0.596(11) 1 d PDU A 1 H35A H 0.3467 0.9232 0.5613 0.131 Uiso 0.596(11) 1 calc PR A 1 H35B H 0.3786 0.8649 0.6203 0.131 Uiso 0.596(11) 1 calc PR A 1 Cl1 Cl 0.2740(3) 0.8002(3) 0.5831(3) 0.115(2) Uani 0.596(11) 1 d PDU A 1 Cl2 Cl 0.4149(2) 0.8148(2) 0.52439(14) 0.0702(11) Uani 0.596(11) 1 d PDU A 1 C35A C 0.3344(10) 0.8763(17) 0.5631(16) 0.116(8) Uiso 0.404(11) 1 d PDU A 2 H35C H 0.3334 0.9355 0.5407 0.139 Uiso 0.404(11) 1 calc PR A 2 H35D H 0.3369 0.8872 0.6111 0.139 Uiso 0.404(11) 1 calc PR A 2 Cl1A Cl 0.2549(4) 0.8155(5) 0.5442(6) 0.122(3) Uiso 0.404(11) 1 d PDU A 2 Cl2A Cl 0.4045(7) 0.8209(9) 0.5397(8) 0.183(5) Uiso 0.404(11) 1 d PDU A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zr1 0.02692(12) 0.02759(12) 0.02991(12) -0.00209(14) -0.00032(14) -0.00185(11) P1 0.0400(5) 0.0376(5) 0.0314(4) -0.0063(4) 0.0028(4) -0.0039(4) P2 0.0339(4) 0.0346(4) 0.0340(4) -0.0027(4) -0.0003(3) 0.0049(3) B1 0.0292(17) 0.0318(17) 0.0315(18) 0.0029(14) -0.0020(14) -0.0023(14) C1 0.0284(16) 0.0382(18) 0.0338(17) -0.0034(14) 0.0017(13) -0.0009(13) C2 0.0281(14) 0.0344(15) 0.038(2) -0.0011(15) 0.0001(14) 0.0016(11) C10 0.0392(19) 0.045(2) 0.041(2) 0.0095(17) 0.0001(15) -0.0107(15) C11 0.047(2) 0.0398(19) 0.0366(19) 0.0056(15) 0.0093(15) 0.0038(16) C12 0.052(2) 0.042(2) 0.0336(18) 0.0063(16) -0.0065(16) -0.0033(17) C13 0.050(2) 0.0340(18) 0.044(2) 0.0087(15) -0.0002(16) 0.0069(15) C14 0.065(3) 0.0339(18) 0.0347(19) 0.0011(15) 0.0047(17) -0.0102(17) C15 0.0332(18) 0.046(2) 0.060(3) 0.0104(19) 0.0050(17) -0.0084(16) C16 0.0378(17) 0.0360(16) 0.061(2) -0.004(2) 0.002(2) -0.0102(13) C17 0.039(2) 0.065(3) 0.052(2) 0.007(2) -0.0143(18) -0.0218(19) C18 0.0255(15) 0.046(2) 0.096(3) 0.010(3) -0.002(3) 0.0010(13) C19 0.0324(19) 0.057(3) 0.069(3) -0.015(2) 0.0131(19) -0.0066(18) C21 0.0362(17) 0.044(2) 0.0348(18) -0.0082(15) -0.0038(14) 0.0075(15) C22 0.053(2) 0.056(3) 0.041(2) 0.0050(18) 0.0010(18) 0.0079(19) C23 0.082(4) 0.081(4) 0.040(2) 0.016(2) -0.002(2) 0.026(3) C24 0.083(4) 0.092(4) 0.045(3) -0.006(3) -0.019(3) 0.039(3) C25 0.048(3) 0.092(4) 0.058(3) -0.025(3) -0.019(2) 0.016(3) C26 0.041(2) 0.058(2) 0.048(2) -0.012(2) -0.0079(17) 0.0070(18) C31 0.063(3) 0.049(2) 0.053(3) -0.015(2) 0.001(2) 0.006(2) C32 0.044(2) 0.059(2) 0.043(2) -0.0043(19) -0.0040(17) -0.0116(18) C33 0.064(3) 0.055(2) 0.035(2) -0.0024(17) 0.0089(18) -0.006(2) C34 0.0467(19) 0.052(2) 0.0431(19) -0.003(2) 0.002(2) 0.0178(15) C41 0.0339(17) 0.0412(19) 0.0374(18) 0.0000(15) -0.0012(14) 0.0050(15) C42 0.040(2) 0.043(2) 0.054(2) -0.0022(18) -0.0034(17) 0.0007(16) C43 0.036(2) 0.054(3) 0.080(3) 0.014(2) -0.004(2) 0.0014(18) C44 0.048(2) 0.078(3) 0.071(3) 0.033(3) 0.004(2) -0.002(2) C45 0.058(3) 0.097(4) 0.040(2) 0.009(2) 0.008(2) 0.000(3) C46 0.051(2) 0.070(3) 0.039(2) -0.003(2) 0.0047(18) -0.002(2) C51 0.0375(18) 0.0369(18) 0.0380(18) -0.0054(14) 0.0012(14) -0.0001(14) C52 0.056(2) 0.040(2) 0.053(2) -0.0017(18) 0.0021(19) -0.0001(18) C53 0.074(3) 0.041(2) 0.067(3) -0.012(2) 0.002(2) -0.015(2) C54 0.060(3) 0.074(4) 0.077(4) -0.023(3) -0.012(3) -0.019(3) C55 0.056(3) 0.067(3) 0.068(3) -0.007(2) -0.020(2) 0.000(2) C56 0.052(2) 0.044(2) 0.054(2) -0.0065(18) -0.0117(19) 0.0019(18) C61 0.0349(15) 0.0299(14) 0.0335(15) -0.0006(16) 0.0000(16) -0.0018(11) F62 0.0424(11) 0.0489(11) 0.0444(13) 0.0053(11) -0.0047(10) -0.0154(9) C62 0.0368(18) 0.0360(18) 0.0344(18) -0.0004(14) -0.0008(14) -0.0059(14) F63 0.0450(12) 0.0747(17) 0.0433(13) 0.0020(12) -0.0157(10) -0.0104(11) C63 0.040(2) 0.046(2) 0.0350(18) -0.0021(16) -0.0066(15) -0.0033(16) F64 0.0761(18) 0.0683(17) 0.0464(14) 0.0203(12) -0.0214(12) -0.0083(14) C64 0.054(2) 0.048(2) 0.0321(18) 0.0051(16) -0.0104(16) -0.0016(18) F65 0.0737(17) 0.0654(17) 0.0608(17) 0.0318(14) -0.0124(13) -0.0286(14) C65 0.052(2) 0.041(2) 0.043(2) 0.0114(16) -0.0055(17) -0.0100(17) F66 0.0436(11) 0.0581(13) 0.0482(15) 0.0133(11) -0.0106(9) -0.0193(10) C66 0.0354(18) 0.0397(19) 0.0376(19) 0.0008(15) -0.0037(14) -0.0079(14) C71 0.0358(17) 0.0301(16) 0.0281(15) -0.0007(12) -0.0007(13) -0.0031(13) F72 0.0462(12) 0.0364(11) 0.0499(12) 0.0088(9) 0.0028(10) 0.0050(9) C72 0.0375(18) 0.0329(17) 0.0337(17) -0.0004(14) -0.0011(14) -0.0019(14) F73 0.0700(16) 0.0428(13) 0.0415(12) 0.0112(10) 0.0005(11) -0.0116(11) C73 0.052(2) 0.0328(17) 0.0309(17) 0.0023(14) -0.0002(15) -0.0069(15) F74 0.0591(15) 0.0677(17) 0.0467(14) 0.0008(12) 0.0191(11) -0.0179(12) C74 0.045(2) 0.047(2) 0.0342(18) -0.0034(16) 0.0071(15) -0.0150(16) F75 0.0376(12) 0.0675(16) 0.0556(14) -0.0041(12) 0.0112(10) 0.0042(11) C75 0.0378(19) 0.050(2) 0.0378(19) -0.0055(16) 0.0034(15) -0.0018(16) F76 0.0452(13) 0.0429(13) 0.0515(14) 0.0054(10) 0.0063(10) 0.0092(10) C76 0.0380(18) 0.0341(17) 0.0355(18) 0.0025(14) -0.0014(14) -0.0019(14) C81 0.0350(17) 0.0346(17) 0.0330(17) 0.0014(13) 0.0014(13) 0.0020(14) F82 0.0417(10) 0.0479(11) 0.0590(13) -0.0093(14) -0.0014(13) -0.0077(8) C82 0.0385(16) 0.0387(16) 0.0378(16) -0.002(2) -0.0005(19) -0.0003(12) F83 0.0793(19) 0.0480(15) 0.0782(19) -0.0216(14) -0.0004(15) 0.0060(13) C83 0.054(2) 0.042(2) 0.047(2) -0.0081(17) 0.0029(18) 0.0034(18) F84 0.0657(17) 0.082(2) 0.082(2) -0.0172(17) 0.0139(15) 0.0272(15) C84 0.054(2) 0.059(3) 0.044(2) 0.0015(19) 0.0070(18) 0.020(2) F85 0.0369(11) 0.0895(19) 0.0682(17) 0.0055(17) 0.0106(14) 0.0068(11) C85 0.0352(16) 0.058(2) 0.0414(19) 0.004(2) 0.0047(19) 0.0052(15) F86 0.0372(11) 0.0536(13) 0.0580(14) -0.0037(11) 0.0039(10) -0.0093(10) C86 0.0388(19) 0.0413(19) 0.0372(18) 0.0043(15) 0.0012(14) -0.0016(15) C91 0.0307(16) 0.0347(17) 0.0344(17) 0.0013(14) 0.0000(13) -0.0016(13) F92 0.0498(13) 0.0388(12) 0.0465(13) 0.0056(10) -0.0072(10) 0.0043(10) C92 0.0333(17) 0.0356(17) 0.0359(18) 0.0003(14) 0.0031(13) -0.0032(13) F93 0.0492(13) 0.0747(17) 0.0366(12) 0.0064(11) -0.0105(10) -0.0037(12) C93 0.0353(18) 0.058(2) 0.0316(18) 0.0016(16) -0.0012(14) -0.0017(16) F94 0.092(2) 0.0720(19) 0.0578(17) -0.0281(15) -0.0156(15) -0.0067(16) C94 0.048(2) 0.054(2) 0.044(2) -0.0124(19) -0.0002(17) -0.0071(18) F95 0.102(2) 0.0403(14) 0.081(2) -0.0186(14) -0.0131(17) 0.0114(14) C95 0.056(2) 0.0354(19) 0.050(2) -0.0075(17) 0.0017(18) 0.0007(17) F96 0.0610(15) 0.0389(12) 0.0576(15) 0.0035(11) -0.0141(12) 0.0110(11) C96 0.0368(19) 0.0412(19) 0.041(2) -0.0012(15) -0.0016(15) 0.0006(15) C35 0.165(12) 0.077(7) 0.086(9) -0.041(7) 0.009(9) 0.023(8) Cl1 0.138(3) 0.114(3) 0.094(4) -0.023(2) 0.025(3) -0.007(2) Cl2 0.101(2) 0.0660(16) 0.0432(13) 0.0090(9) 0.0056(11) 0.0077(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 Zr1 C2 2.233(3) . ? Zr1 C1 2.282(3) . ? Zr1 C17 2.503(4) . ? Zr1 C11 2.516(4) . ? Zr1 C16 2.522(3) . ? Zr1 C10 2.525(3) . ? Zr1 C18 2.526(3) . ? Zr1 C12 2.528(4) . ? Zr1 C15 2.544(4) . ? Zr1 C19 2.544(4) . ? Zr1 C14 2.553(4) . ? Zr1 C13 2.554(4) . ? Zr1 P1 2.7046(10) . ? P1 C33 1.819(4) . ? P1 C32 1.822(4) . ? P1 C31 1.829(4) . ? P2 C2 1.750(4) . ? P2 C34 1.793(4) . ? P2 C51 1.798(4) . ? P2 C41 1.807(4) . ? B1 C71 1.650(5) . ? B1 C81 1.655(5) . ? B1 C61 1.657(5) . ? B1 C91 1.665(5) . ? C1 C2 1.311(5) . ? C1 C21 1.473(5) . ? C10 C11 1.393(5) . ? C10 C14 1.409(6) . ? C10 H10 0.9400 . ? C11 C12 1.400(5) . ? C11 H11 0.9400 . ? C12 C13 1.402(5) . ? C12 H12 0.9400 . ? C13 C14 1.388(6) . ? C13 H13 0.9400 . ? C14 H14 0.9400 . ? C15 C16 1.391(6) . ? C15 C19 1.415(6) . ? C15 H15 0.9400 . ? C16 C17 1.412(6) . ? C16 H16 0.9400 . ? C17 C18 1.388(7) . ? C17 H17 0.9400 . ? C18 C19 1.386(8) . ? C18 H18 0.9400 . ? C19 H19 0.9400 . ? C21 C26 1.385(5) . ? C21 C22 1.402(6) . ? C22 C23 1.396(6) . ? C22 H22 0.9400 . ? C23 C24 1.356(8) . ? C23 H23 0.9400 . ? C24 C25 1.374(8) . ? C24 H24 0.9400 . ? C25 C26 1.396(6) . ? C25 H25 0.9400 . ? C26 H26 0.9400 . ? C31 H31A 0.9700 . ? C31 H31B 0.9700 . ? C31 H31C 0.9700 . ? C32 H32A 0.9700 . ? C32 H32B 0.9700 . ? C32 H32C 0.9700 . ? C33 H33A 0.9700 . ? C33 H33B 0.9700 . ? C33 H33C 0.9700 . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C34 H34C 0.9700 . ? C41 C46 1.384(5) . ? C41 C42 1.386(5) . ? C42 C43 1.385(6) . ? C42 H42 0.9400 . ? C43 C44 1.365(7) . ? C43 H43 0.9400 . ? C44 C45 1.361(7) . ? C44 H44 0.9400 . ? C45 C46 1.377(6) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? C51 C56 1.383(5) . ? C51 C52 1.388(5) . ? C52 C53 1.377(6) . ? C52 H52 0.9400 . ? C53 C54 1.359(7) . ? C53 H53 0.9400 . ? C54 C55 1.373(7) . ? C54 H54 0.9400 . ? C55 C56 1.382(6) . ? C55 H55 0.9400 . ? C56 H56 0.9400 . ? C61 C66 1.387(5) . ? C61 C62 1.390(5) . ? F62 C62 1.351(4) . ? C62 C63 1.378(5) . ? F63 C63 1.343(4) . ? C63 C64 1.372(5) . ? F64 C64 1.342(4) . ? C64 C65 1.373(5) . ? F65 C65 1.338(4) . ? C65 C66 1.387(5) . ? F66 C66 1.356(4) . ? C71 C72 1.392(5) . ? C71 C76 1.393(5) . ? F72 C72 1.349(4) . ? C72 C73 1.384(5) . ? F73 C73 1.346(4) . ? C73 C74 1.365(5) . ? F74 C74 1.351(4) . ? C74 C75 1.359(6) . ? F75 C75 1.340(4) . ? C75 C76 1.384(5) . ? F76 C76 1.347(4) . ? C81 C86 1.395(5) . ? C81 C82 1.403(5) . ? F82 C82 1.346(4) . ? C82 C83 1.368(5) . ? F83 C83 1.350(5) . ? C83 C84 1.373(6) . ? F84 C84 1.347(5) . ? C84 C85 1.361(6) . ? F85 C85 1.347(4) . ? C85 C86 1.389(5) . ? F86 C86 1.336(4) . ? C91 C96 1.373(5) . ? C91 C92 1.393(5) . ? F92 C92 1.359(4) . ? C92 C93 1.371(5) . ? F93 C93 1.341(4) . ? C93 C94 1.368(6) . ? F94 C94 1.347(4) . ? C94 C95 1.381(6) . ? F95 C95 1.332(4) . ? C95 C96 1.389(5) . ? F96 C96 1.353(4) . ? C35 Cl2 1.653(11) . ? C35 Cl1 1.800(13) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35A Cl2A 1.617(16) . ? C35A Cl1A 1.783(16) . ? C35A H35C 0.9800 . ? C35A H35D 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C2 Zr1 C1 33.74(13) . . ? C2 Zr1 C17 104.57(14) . . ? C1 Zr1 C17 123.96(14) . . ? C2 Zr1 C11 79.57(13) . . ? C1 Zr1 C11 100.34(12) . . ? C17 Zr1 C11 104.37(14) . . ? C2 Zr1 C16 79.28(11) . . ? C1 Zr1 C16 91.69(13) . . ? C17 Zr1 C16 32.64(14) . . ? C11 Zr1 C16 119.61(15) . . ? C2 Zr1 C10 88.78(13) . . ? C1 Zr1 C10 92.44(12) . . ? C17 Zr1 C10 131.92(14) . . ? C11 Zr1 C10 32.09(13) . . ? C16 Zr1 C10 151.55(15) . . ? C2 Zr1 C18 132.42(12) . . ? C1 Zr1 C18 135.67(15) . . ? C17 Zr1 C18 32.05(16) . . ? C11 Zr1 C18 119.54(17) . . ? C16 Zr1 C18 53.18(12) . . ? C10 Zr1 C18 131.60(14) . . ? C2 Zr1 C12 104.44(14) . . ? C1 Zr1 C12 131.51(12) . . ? C17 Zr1 C12 78.51(14) . . ? C11 Zr1 C12 32.23(12) . . ? C16 Zr1 C12 104.56(15) . . ? C10 Zr1 C12 53.42(13) . . ? C18 Zr1 C12 87.51(17) . . ? C2 Zr1 C15 88.62(13) . . ? C1 Zr1 C15 82.79(13) . . ? C17 Zr1 C15 53.39(14) . . ? C11 Zr1 C15 151.37(14) . . ? C16 Zr1 C15 31.87(15) . . ? C10 Zr1 C15 174.60(13) . . ? C18 Zr1 C15 52.98(14) . . ? C12 Zr1 C15 131.90(14) . . ? C2 Zr1 C19 120.69(14) . . ? C1 Zr1 C19 107.51(14) . . ? C17 Zr1 C19 53.17(15) . . ? C11 Zr1 C19 151.11(15) . . ? C16 Zr1 C19 53.16(14) . . ? C10 Zr1 C19 149.38(14) . . ? C18 Zr1 C19 31.72(17) . . ? C12 Zr1 C19 118.90(15) . . ? C15 Zr1 C19 32.30(14) . . ? C2 Zr1 C14 120.83(13) . . ? C1 Zr1 C14 116.74(13) . . ? C17 Zr1 C14 118.35(14) . . ? C11 Zr1 C14 52.78(12) . . ? C16 Zr1 C14 150.96(14) . . ? C10 Zr1 C14 32.21(13) . . ? C18 Zr1 C14 103.23(13) . . ? C12 Zr1 C14 52.77(13) . . ? C15 Zr1 C14 149.57(13) . . ? C19 Zr1 C14 117.41(14) . . ? C2 Zr1 C13 132.45(13) . . ? C1 Zr1 C13 145.45(13) . . ? C17 Zr1 C13 87.13(14) . . ? C11 Zr1 C13 52.93(12) . . ? C16 Zr1 C13 119.54(14) . . ? C10 Zr1 C13 53.11(13) . . ? C18 Zr1 C13 78.52(14) . . ? C12 Zr1 C13 32.03(12) . . ? C15 Zr1 C13 131.48(13) . . ? C19 Zr1 C13 103.38(14) . . ? C14 Zr1 C13 31.54(13) . . ? C2 Zr1 P1 110.69(10) . . ? C1 Zr1 P1 77.42(9) . . ? C17 Zr1 P1 127.71(12) . . ? C11 Zr1 P1 118.81(9) . . ? C16 Zr1 P1 121.57(12) . . ? C10 Zr1 P1 86.77(9) . . ? C18 Zr1 P1 97.49(14) . . ? C12 Zr1 P1 125.58(10) . . ? C15 Zr1 P1 89.73(10) . . ? C19 Zr1 P1 75.63(11) . . ? C14 Zr1 P1 73.57(9) . . ? C13 Zr1 P1 95.93(9) . . ? C33 P1 C32 102.0(2) . . ? C33 P1 C31 101.5(2) . . ? C32 P1 C31 101.5(2) . . ? C33 P1 Zr1 115.70(14) . . ? C32 P1 Zr1 114.31(14) . . ? C31 P1 Zr1 119.40(15) . . ? C2 P2 C34 114.71(19) . . ? C2 P2 C51 111.48(16) . . ? C34 P2 C51 108.68(19) . . ? C2 P2 C41 106.81(17) . . ? C34 P2 C41 107.59(18) . . ? C51 P2 C41 107.23(17) . . ? C71 B1 C81 114.3(3) . . ? C71 B1 C61 113.0(3) . . ? C81 B1 C61 102.0(3) . . ? C71 B1 C91 100.7(3) . . ? C81 B1 C91 112.8(3) . . ? C61 B1 C91 114.6(3) . . ? C2 C1 C21 130.2(3) . . ? C2 C1 Zr1 71.1(2) . . ? C21 C1 Zr1 158.5(3) . . ? C1 C2 P2 129.4(3) . . ? C1 C2 Zr1 75.2(2) . . ? P2 C2 Zr1 155.0(2) . . ? C11 C10 C14 107.1(3) . . ? C11 C10 Zr1 73.6(2) . . ? C14 C10 Zr1 75.0(2) . . ? C11 C10 H10 126.5 . . ? C14 C10 H10 126.5 . . ? Zr1 C10 H10 117.0 . . ? C10 C11 C12 108.8(3) . . ? C10 C11 Zr1 74.3(2) . . ? C12 C11 Zr1 74.4(2) . . ? C10 C11 H11 125.6 . . ? C12 C11 H11 125.6 . . ? Zr1 C11 H11 117.7 . . ? C11 C12 C13 107.5(4) . . ? C11 C12 Zr1 73.4(2) . . ? C13 C12 Zr1 75.0(2) . . ? C11 C12 H12 126.2 . . ? C13 C12 H12 126.2 . . ? Zr1 C12 H12 117.4 . . ? C14 C13 C12 108.1(3) . . ? C14 C13 Zr1 74.2(2) . . ? C12 C13 Zr1 73.0(2) . . ? C14 C13 H13 126.0 . . ? C12 C13 H13 126.0 . . ? Zr1 C13 H13 118.7 . . ? C13 C14 C10 108.5(3) . . ? C13 C14 Zr1 74.2(2) . . ? C10 C14 Zr1 72.8(2) . . ? C13 C14 H14 125.7 . . ? C10 C14 H14 125.7 . . ? Zr1 C14 H14 119.1 . . ? C16 C15 C19 107.8(4) . . ? C16 C15 Zr1 73.2(2) . . ? C19 C15 Zr1 73.8(2) . . ? C16 C15 H15 126.1 . . ? C19 C15 H15 126.1 . . ? Zr1 C15 H15 118.7 . . ? C15 C16 C17 108.0(4) . . ? C15 C16 Zr1 74.9(2) . . ? C17 C16 Zr1 72.9(2) . . ? C15 C16 H16 126.0 . . ? C17 C16 H16 126.0 . . ? Zr1 C16 H16 118.1 . . ? C18 C17 C16 107.6(4) . . ? C18 C17 Zr1 74.9(2) . . ? C16 C17 Zr1 74.4(2) . . ? C18 C17 H17 126.2 . . ? C16 C17 H17 126.2 . . ? Zr1 C17 H17 116.6 . . ? C19 C18 C17 109.0(4) . . ? C19 C18 Zr1 74.9(2) . . ? C17 C18 Zr1 73.1(2) . . ? C19 C18 H18 125.5 . . ? C17 C18 H18 125.5 . . ? Zr1 C18 H18 118.4 . . ? C18 C19 C15 107.7(4) . . ? C18 C19 Zr1 73.4(2) . . ? C15 C19 Zr1 73.8(2) . . ? C18 C19 H19 126.2 . . ? C15 C19 H19 126.2 . . ? Zr1 C19 H19 118.5 . . ? C26 C21 C22 118.3(4) . . ? C26 C21 C1 122.9(4) . . ? C22 C21 C1 118.7(3) . . ? C23 C22 C21 120.2(4) . . ? C23 C22 H22 119.9 . . ? C21 C22 H22 119.9 . . ? C24 C23 C22 120.4(5) . . ? C24 C23 H23 119.8 . . ? C22 C23 H23 119.8 . . ? C23 C24 C25 120.4(5) . . ? C23 C24 H24 119.8 . . ? C25 C24 H24 119.8 . . ? C24 C25 C26 120.1(5) . . ? C24 C25 H25 119.9 . . ? C26 C25 H25 119.9 . . ? C21 C26 C25 120.5(5) . . ? C21 C26 H26 119.8 . . ? C25 C26 H26 119.8 . . ? P1 C31 H31A 109.5 . . ? P1 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? P1 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? P1 C32 H32A 109.5 . . ? P1 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? P1 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? P1 C33 H33A 109.5 . . ? P1 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? P1 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? P2 C34 H34A 109.5 . . ? P2 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? P2 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C46 C41 C42 120.1(4) . . ? C46 C41 P2 121.4(3) . . ? C42 C41 P2 118.5(3) . . ? C43 C42 C41 119.1(4) . . ? C43 C42 H42 120.4 . . ? C41 C42 H42 120.4 . . ? C44 C43 C42 120.1(5) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C45 C44 C43 120.9(4) . . ? C45 C44 H44 119.6 . . ? C43 C44 H44 119.6 . . ? C44 C45 C46 120.3(5) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C45 C46 C41 119.5(4) . . ? C45 C46 H46 120.3 . . ? C41 C46 H46 120.3 . . ? C56 C51 C52 119.9(4) . . ? C56 C51 P2 118.6(3) . . ? C52 C51 P2 121.5(3) . . ? C53 C52 C51 119.7(4) . . ? C53 C52 H52 120.2 . . ? C51 C52 H52 120.2 . . ? C54 C53 C52 120.3(4) . . ? C54 C53 H53 119.9 . . ? C52 C53 H53 119.9 . . ? C53 C54 C55 120.7(4) . . ? C53 C54 H54 119.6 . . ? C55 C54 H54 119.6 . . ? C54 C55 C56 119.9(5) . . ? C54 C55 H55 120.0 . . ? C56 C55 H55 120.0 . . ? C55 C56 C51 119.5(4) . . ? C55 C56 H56 120.3 . . ? C51 C56 H56 120.3 . . ? C66 C61 C62 112.5(3) . . ? C66 C61 B1 121.4(3) . . ? C62 C61 B1 125.8(3) . . ? F62 C62 C63 114.5(3) . . ? F62 C62 C61 120.8(3) . . ? C63 C62 C61 124.7(3) . . ? F63 C63 C64 119.6(3) . . ? F63 C63 C62 120.7(3) . . ? C64 C63 C62 119.6(3) . . ? F64 C64 C63 120.7(4) . . ? F64 C64 C65 120.2(4) . . ? C63 C64 C65 119.1(3) . . ? F65 C65 C64 120.2(3) . . ? F65 C65 C66 120.9(3) . . ? C64 C65 C66 118.9(3) . . ? F66 C66 C61 119.5(3) . . ? F66 C66 C65 115.4(3) . . ? C61 C66 C65 125.1(3) . . ? C72 C71 C76 112.6(3) . . ? C72 C71 B1 126.4(3) . . ? C76 C71 B1 120.7(3) . . ? F72 C72 C73 115.2(3) . . ? F72 C72 C71 120.8(3) . . ? C73 C72 C71 124.0(3) . . ? F73 C73 C74 120.1(3) . . ? F73 C73 C72 119.9(3) . . ? C74 C73 C72 120.0(3) . . ? F74 C74 C75 120.1(4) . . ? F74 C74 C73 120.6(4) . . ? C75 C74 C73 119.3(3) . . ? F75 C75 C74 120.6(3) . . ? F75 C75 C76 120.2(4) . . ? C74 C75 C76 119.3(3) . . ? F76 C76 C75 116.2(3) . . ? F76 C76 C71 119.1(3) . . ? C75 C76 C71 124.8(3) . . ? C86 C81 C82 113.0(3) . . ? C86 C81 B1 125.8(3) . . ? C82 C81 B1 120.9(3) . . ? F82 C82 C83 116.3(3) . . ? F82 C82 C81 118.9(3) . . ? C83 C82 C81 124.8(3) . . ? F83 C83 C82 120.3(4) . . ? F83 C83 C84 120.3(4) . . ? C82 C83 C84 119.4(4) . . ? F84 C84 C85 121.2(4) . . ? F84 C84 C83 119.8(4) . . ? C85 C84 C83 119.0(4) . . ? F85 C85 C84 119.9(4) . . ? F85 C85 C86 119.5(4) . . ? C84 C85 C86 120.7(3) . . ? F86 C86 C85 115.7(3) . . ? F86 C86 C81 121.3(3) . . ? C85 C86 C81 123.1(4) . . ? C96 C91 C92 112.8(3) . . ? C96 C91 B1 127.0(3) . . ? C92 C91 B1 119.7(3) . . ? F92 C92 C93 115.2(3) . . ? F92 C92 C91 119.6(3) . . ? C93 C92 C91 125.2(3) . . ? F93 C93 C94 119.6(4) . . ? F93 C93 C92 121.2(4) . . ? C94 C93 C92 119.2(4) . . ? F94 C94 C93 120.8(4) . . ? F94 C94 C95 120.1(4) . . ? C93 C94 C95 119.0(4) . . ? F95 C95 C94 120.1(4) . . ? F95 C95 C96 120.8(4) . . ? C94 C95 C96 119.0(4) . . ? F96 C96 C91 121.1(3) . . ? F96 C96 C95 114.2(3) . . ? C91 C96 C95 124.7(4) . . ? Cl2 C35 Cl1 114.6(6) . . ? Cl2 C35 H35A 108.6 . . ? Cl1 C35 H35A 108.6 . . ? Cl2 C35 H35B 108.6 . . ? Cl1 C35 H35B 108.6 . . ? H35A C35 H35B 107.6 . . ? Cl2A C35A Cl1A 111.6(13) . . ? Cl2A C35A H35C 109.3 . . ? Cl1A C35A H35C 109.3 . . ? Cl2A C35A H35D 109.3 . . ? Cl1A C35A H35D 109.3 . . ? H35C C35A H35D 108.0 . . ? 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 C2 Zr1 P1 C33 61.06(19) . . . . ? C1 Zr1 P1 C33 55.31(19) . . . . ? C17 Zr1 P1 C33 -68.1(2) . . . . ? C11 Zr1 P1 C33 150.31(19) . . . . ? C16 Zr1 P1 C33 -28.9(2) . . . . ? C10 Zr1 P1 C33 148.53(19) . . . . ? C18 Zr1 P1 C33 -79.9(2) . . . . ? C12 Zr1 P1 C33 -172.2(2) . . . . ? C15 Zr1 P1 C33 -27.36(19) . . . . ? C19 Zr1 P1 C33 -56.7(2) . . . . ? C14 Zr1 P1 C33 178.4(2) . . . . ? C13 Zr1 P1 C33 -159.07(19) . . . . ? C2 Zr1 P1 C32 -56.95(19) . . . . ? C1 Zr1 P1 C32 -62.70(18) . . . . ? C17 Zr1 P1 C32 173.9(2) . . . . ? C11 Zr1 P1 C32 32.29(19) . . . . ? C16 Zr1 P1 C32 -146.88(19) . . . . ? C10 Zr1 P1 C32 30.52(18) . . . . ? C18 Zr1 P1 C32 162.07(19) . . . . ? C12 Zr1 P1 C32 69.8(2) . . . . ? C15 Zr1 P1 C32 -145.37(19) . . . . ? C19 Zr1 P1 C32 -174.8(2) . . . . ? C14 Zr1 P1 C32 60.42(19) . . . . ? C13 Zr1 P1 C32 82.91(19) . . . . ? C2 Zr1 P1 C31 -177.3(2) . . . . ? C1 Zr1 P1 C31 176.9(2) . . . . ? C17 Zr1 P1 C31 53.5(2) . . . . ? C11 Zr1 P1 C31 -88.1(2) . . . . ? C16 Zr1 P1 C31 92.8(2) . . . . ? C10 Zr1 P1 C31 -89.8(2) . . . . ? C18 Zr1 P1 C31 41.7(2) . . . . ? C12 Zr1 P1 C31 -50.6(2) . . . . ? C15 Zr1 P1 C31 94.3(2) . . . . ? C19 Zr1 P1 C31 64.9(2) . . . . ? C14 Zr1 P1 C31 -59.9(2) . . . . ? C13 Zr1 P1 C31 -37.4(2) . . . . ? C17 Zr1 C1 C2 -62.5(3) . . . . ? C11 Zr1 C1 C2 52.8(2) . . . . ? C16 Zr1 C1 C2 -67.7(2) . . . . ? C10 Zr1 C1 C2 84.1(2) . . . . ? C18 Zr1 C1 C2 -101.9(3) . . . . ? C12 Zr1 C1 C2 43.5(3) . . . . ? C15 Zr1 C1 C2 -98.4(2) . . . . ? C19 Zr1 C1 C2 -119.4(2) . . . . ? C14 Zr1 C1 C2 106.2(2) . . . . ? C13 Zr1 C1 C2 88.2(3) . . . . ? P1 Zr1 C1 C2 170.3(2) . . . . ? C2 Zr1 C1 C21 171.5(8) . . . . ? C17 Zr1 C1 C21 109.0(7) . . . . ? C11 Zr1 C1 C21 -135.7(7) . . . . ? C16 Zr1 C1 C21 103.7(7) . . . . ? C10 Zr1 C1 C21 -104.4(7) . . . . ? C18 Zr1 C1 C21 69.6(8) . . . . ? C12 Zr1 C1 C21 -145.0(7) . . . . ? C15 Zr1 C1 C21 73.1(7) . . . . ? C19 Zr1 C1 C21 52.0(7) . . . . ? C14 Zr1 C1 C21 -82.4(7) . . . . ? C13 Zr1 C1 C21 -100.4(7) . . . . ? P1 Zr1 C1 C21 -18.3(7) . . . . ? C21 C1 C2 P2 8.8(6) . . . . ? Zr1 C1 C2 P2 -175.3(3) . . . . ? C21 C1 C2 Zr1 -175.9(4) . . . . ? C34 P2 C2 C1 -19.9(4) . . . . ? C51 P2 C2 C1 -144.0(3) . . . . ? C41 P2 C2 C1 99.2(4) . . . . ? C34 P2 C2 Zr1 171.0(4) . . . . ? C51 P2 C2 Zr1 46.9(5) . . . . ? C41 P2 C2 Zr1 -69.9(5) . . . . ? C17 Zr1 C2 C1 130.5(2) . . . . ? C11 Zr1 C2 C1 -127.2(2) . . . . ? C16 Zr1 C2 C1 109.7(2) . . . . ? C10 Zr1 C2 C1 -96.2(2) . . . . ? C18 Zr1 C2 C1 112.1(3) . . . . ? C12 Zr1 C2 C1 -147.8(2) . . . . ? C15 Zr1 C2 C1 79.0(2) . . . . ? C19 Zr1 C2 C1 75.0(2) . . . . ? C14 Zr1 C2 C1 -92.9(2) . . . . ? C13 Zr1 C2 C1 -129.8(2) . . . . ? P1 Zr1 C2 C1 -10.1(2) . . . . ? C1 Zr1 C2 P2 171.3(6) . . . . ? C17 Zr1 C2 P2 -58.2(5) . . . . ? C11 Zr1 C2 P2 44.1(4) . . . . ? C16 Zr1 C2 P2 -79.0(5) . . . . ? C10 Zr1 C2 P2 75.1(4) . . . . ? C18 Zr1 C2 P2 -76.6(5) . . . . ? C12 Zr1 C2 P2 23.5(5) . . . . ? C15 Zr1 C2 P2 -109.7(4) . . . . ? C19 Zr1 C2 P2 -113.7(4) . . . . ? C14 Zr1 C2 P2 78.4(5) . . . . ? C13 Zr1 C2 P2 41.5(5) . . . . ? P1 Zr1 C2 P2 161.2(4) . . . . ? C2 Zr1 C10 C11 -72.1(2) . . . . ? C1 Zr1 C10 C11 -105.7(2) . . . . ? C17 Zr1 C10 C11 36.5(3) . . . . ? C16 Zr1 C10 C11 -7.6(4) . . . . ? C18 Zr1 C10 C11 79.9(3) . . . . ? C12 Zr1 C10 C11 36.9(2) . . . . ? C15 Zr1 C10 C11 -133.3(14) . . . . ? C19 Zr1 C10 C11 122.8(3) . . . . ? C14 Zr1 C10 C11 113.3(3) . . . . ? C13 Zr1 C10 C11 77.2(2) . . . . ? P1 Zr1 C10 C11 177.1(2) . . . . ? C2 Zr1 C10 C14 174.6(2) . . . . ? C1 Zr1 C10 C14 141.0(2) . . . . ? C17 Zr1 C10 C14 -76.8(3) . . . . ? C11 Zr1 C10 C14 -113.3(3) . . . . ? C16 Zr1 C10 C14 -120.9(3) . . . . ? C18 Zr1 C10 C14 -33.4(3) . . . . ? C12 Zr1 C10 C14 -76.4(2) . . . . ? C15 Zr1 C10 C14 113.4(14) . . . . ? C19 Zr1 C10 C14 9.5(4) . . . . ? C13 Zr1 C10 C14 -36.1(2) . . . . ? P1 Zr1 C10 C14 63.8(2) . . . . ? C14 C10 C11 C12 1.2(4) . . . . ? Zr1 C10 C11 C12 -67.0(3) . . . . ? C14 C10 C11 Zr1 68.2(2) . . . . ? C2 Zr1 C11 C10 104.6(2) . . . . ? C1 Zr1 C11 C10 77.9(2) . . . . ? C17 Zr1 C11 C10 -152.8(2) . . . . ? C16 Zr1 C11 C10 175.8(2) . . . . ? C18 Zr1 C11 C10 -122.2(2) . . . . ? C12 Zr1 C11 C10 -115.2(3) . . . . ? C15 Zr1 C11 C10 171.8(3) . . . . ? C19 Zr1 C11 C10 -117.6(3) . . . . ? C14 Zr1 C11 C10 -37.9(2) . . . . ? C13 Zr1 C11 C10 -77.8(2) . . . . ? P1 Zr1 C11 C10 -3.3(3) . . . . ? C2 Zr1 C11 C12 -140.1(2) . . . . ? C1 Zr1 C11 C12 -166.9(2) . . . . ? C17 Zr1 C11 C12 -37.6(3) . . . . ? C16 Zr1 C11 C12 -68.9(3) . . . . ? C10 Zr1 C11 C12 115.2(3) . . . . ? C18 Zr1 C11 C12 -7.0(3) . . . . ? C15 Zr1 C11 C12 -73.0(4) . . . . ? C19 Zr1 C11 C12 -2.3(4) . . . . ? C14 Zr1 C11 C12 77.3(3) . . . . ? C13 Zr1 C11 C12 37.4(2) . . . . ? P1 Zr1 C11 C12 111.9(2) . . . . ? C10 C11 C12 C13 -0.9(4) . . . . ? Zr1 C11 C12 C13 -67.8(3) . . . . ? C10 C11 C12 Zr1 66.9(3) . . . . ? C2 Zr1 C12 C11 40.6(3) . . . . ? C1 Zr1 C12 C11 17.4(3) . . . . ? C17 Zr1 C12 C11 142.9(3) . . . . ? C16 Zr1 C12 C11 123.1(2) . . . . ? C10 Zr1 C12 C11 -36.8(2) . . . . ? C18 Zr1 C12 C11 173.9(3) . . . . ? C15 Zr1 C12 C11 142.0(2) . . . . ? C19 Zr1 C12 C11 178.7(2) . . . . ? C14 Zr1 C12 C11 -77.4(3) . . . . ? C13 Zr1 C12 C11 -113.9(3) . . . . ? P1 Zr1 C12 C11 -88.6(2) . . . . ? C2 Zr1 C12 C13 154.5(2) . . . . ? C1 Zr1 C12 C13 131.2(2) . . . . ? C17 Zr1 C12 C13 -103.2(3) . . . . ? C11 Zr1 C12 C13 113.9(3) . . . . ? C16 Zr1 C12 C13 -123.1(2) . . . . ? C10 Zr1 C12 C13 77.1(3) . . . . ? C18 Zr1 C12 C13 -72.2(2) . . . . ? C15 Zr1 C12 C13 -104.1(3) . . . . ? C19 Zr1 C12 C13 -67.4(3) . . . . ? C14 Zr1 C12 C13 36.5(2) . . . . ? P1 Zr1 C12 C13 25.2(3) . . . . ? C11 C12 C13 C14 0.3(4) . . . . ? Zr1 C12 C13 C14 -66.5(3) . . . . ? C11 C12 C13 Zr1 66.8(3) . . . . ? C2 Zr1 C13 C14 80.6(3) . . . . ? C1 Zr1 C13 C14 31.9(4) . . . . ? C17 Zr1 C13 C14 -172.2(3) . . . . ? C11 Zr1 C13 C14 77.4(3) . . . . ? C16 Zr1 C13 C14 -176.1(2) . . . . ? C10 Zr1 C13 C14 36.9(2) . . . . ? C18 Zr1 C13 C14 -141.0(3) . . . . ? C12 Zr1 C13 C14 115.1(3) . . . . ? C15 Zr1 C13 C14 -139.4(2) . . . . ? C19 Zr1 C13 C14 -121.1(2) . . . . ? P1 Zr1 C13 C14 -44.5(2) . . . . ? C2 Zr1 C13 C12 -34.4(3) . . . . ? C1 Zr1 C13 C12 -83.2(3) . . . . ? C17 Zr1 C13 C12 72.8(3) . . . . ? C11 Zr1 C13 C12 -37.7(2) . . . . ? C16 Zr1 C13 C12 68.8(3) . . . . ? C10 Zr1 C13 C12 -78.1(3) . . . . ? C18 Zr1 C13 C12 103.9(3) . . . . ? C15 Zr1 C13 C12 105.5(3) . . . . ? C19 Zr1 C13 C12 123.8(2) . . . . ? C14 Zr1 C13 C12 -115.1(3) . . . . ? P1 Zr1 C13 C12 -159.6(2) . . . . ? C12 C13 C14 C10 0.5(4) . . . . ? Zr1 C13 C14 C10 -65.2(3) . . . . ? C12 C13 C14 Zr1 65.7(3) . . . . ? C11 C10 C14 C13 -1.0(4) . . . . ? Zr1 C10 C14 C13 66.2(3) . . . . ? C11 C10 C14 Zr1 -67.2(2) . . . . ? C2 Zr1 C14 C13 -122.0(2) . . . . ? C1 Zr1 C14 C13 -160.4(2) . . . . ? C17 Zr1 C14 C13 8.9(3) . . . . ? C11 Zr1 C14 C13 -77.9(2) . . . . ? C16 Zr1 C14 C13 6.9(4) . . . . ? C10 Zr1 C14 C13 -115.7(3) . . . . ? C18 Zr1 C14 C13 39.3(3) . . . . ? C12 Zr1 C14 C13 -37.1(2) . . . . ? C15 Zr1 C14 C13 74.1(3) . . . . ? C19 Zr1 C14 C13 69.7(3) . . . . ? P1 Zr1 C14 C13 133.3(2) . . . . ? C2 Zr1 C14 C10 -6.3(3) . . . . ? C1 Zr1 C14 C10 -44.7(3) . . . . ? C17 Zr1 C14 C10 124.6(3) . . . . ? C11 Zr1 C14 C10 37.8(2) . . . . ? C16 Zr1 C14 C10 122.6(3) . . . . ? C18 Zr1 C14 C10 155.0(3) . . . . ? C12 Zr1 C14 C10 78.6(2) . . . . ? C15 Zr1 C14 C10 -170.2(3) . . . . ? C19 Zr1 C14 C10 -174.6(2) . . . . ? C13 Zr1 C14 C10 115.7(3) . . . . ? P1 Zr1 C14 C10 -111.0(2) . . . . ? C2 Zr1 C15 C16 71.7(2) . . . . ? C1 Zr1 C15 C16 105.1(2) . . . . ? C17 Zr1 C15 C16 -37.6(2) . . . . ? C11 Zr1 C15 C16 6.7(4) . . . . ? C10 Zr1 C15 C16 132.9(14) . . . . ? C18 Zr1 C15 C16 -78.0(3) . . . . ? C12 Zr1 C15 C16 -36.5(3) . . . . ? C19 Zr1 C15 C16 -114.8(4) . . . . ? C14 Zr1 C15 C16 -122.1(3) . . . . ? C13 Zr1 C15 C16 -79.9(3) . . . . ? P1 Zr1 C15 C16 -177.6(2) . . . . ? C2 Zr1 C15 C19 -173.5(3) . . . . ? C1 Zr1 C15 C19 -140.2(3) . . . . ? C17 Zr1 C15 C19 77.1(3) . . . . ? C11 Zr1 C15 C19 121.5(3) . . . . ? C16 Zr1 C15 C19 114.8(4) . . . . ? C10 Zr1 C15 C19 -112.3(14) . . . . ? C18 Zr1 C15 C19 36.8(3) . . . . ? C12 Zr1 C15 C19 78.2(3) . . . . ? C14 Zr1 C15 C19 -7.3(4) . . . . ? C13 Zr1 C15 C19 34.9(3) . . . . ? P1 Zr1 C15 C19 -62.8(3) . . . . ? C19 C15 C16 C17 -0.4(4) . . . . ? Zr1 C15 C16 C17 66.0(2) . . . . ? C19 C15 C16 Zr1 -66.3(3) . . . . ? C2 Zr1 C16 C15 -104.9(3) . . . . ? C1 Zr1 C16 C15 -73.4(2) . . . . ? C17 Zr1 C16 C15 114.7(4) . . . . ? C11 Zr1 C16 C15 -176.3(2) . . . . ? C10 Zr1 C16 C15 -171.7(3) . . . . ? C18 Zr1 C16 C15 77.3(3) . . . . ? C12 Zr1 C16 C15 152.7(2) . . . . ? C19 Zr1 C16 C15 37.3(2) . . . . ? C14 Zr1 C16 C15 117.9(3) . . . . ? C13 Zr1 C16 C15 122.0(2) . . . . ? P1 Zr1 C16 C15 2.8(3) . . . . ? C2 Zr1 C16 C17 140.4(3) . . . . ? C1 Zr1 C16 C17 171.9(3) . . . . ? C11 Zr1 C16 C17 69.0(3) . . . . ? C10 Zr1 C16 C17 73.6(4) . . . . ? C18 Zr1 C16 C17 -37.4(3) . . . . ? C12 Zr1 C16 C17 38.1(3) . . . . ? C15 Zr1 C16 C17 -114.7(4) . . . . ? C19 Zr1 C16 C17 -77.3(3) . . . . ? C14 Zr1 C16 C17 3.2(5) . . . . ? C13 Zr1 C16 C17 7.4(3) . . . . ? P1 Zr1 C16 C17 -111.8(3) . . . . ? C15 C16 C17 C18 0.9(4) . . . . ? Zr1 C16 C17 C18 68.1(3) . . . . ? C15 C16 C17 Zr1 -67.3(2) . . . . ? C2 Zr1 C17 C18 -153.9(3) . . . . ? C1 Zr1 C17 C18 -123.3(3) . . . . ? C11 Zr1 C17 C18 123.3(3) . . . . ? C16 Zr1 C17 C18 -113.6(4) . . . . ? C10 Zr1 C17 C18 104.3(3) . . . . ? C12 Zr1 C17 C18 103.9(3) . . . . ? C15 Zr1 C17 C18 -76.9(3) . . . . ? C19 Zr1 C17 C18 -36.3(3) . . . . ? C14 Zr1 C17 C18 68.2(3) . . . . ? C13 Zr1 C17 C18 72.8(3) . . . . ? P1 Zr1 C17 C18 -22.4(3) . . . . ? C2 Zr1 C17 C16 -40.3(3) . . . . ? C1 Zr1 C17 C16 -9.8(3) . . . . ? C11 Zr1 C17 C16 -123.1(3) . . . . ? C10 Zr1 C17 C16 -142.1(3) . . . . ? C18 Zr1 C17 C16 113.6(4) . . . . ? C12 Zr1 C17 C16 -142.5(3) . . . . ? C15 Zr1 C17 C16 36.7(3) . . . . ? C19 Zr1 C17 C16 77.3(3) . . . . ? C14 Zr1 C17 C16 -178.2(3) . . . . ? C13 Zr1 C17 C16 -173.6(3) . . . . ? P1 Zr1 C17 C16 91.1(3) . . . . ? C16 C17 C18 C19 -1.0(4) . . . . ? Zr1 C17 C18 C19 66.8(3) . . . . ? C16 C17 C18 Zr1 -67.8(3) . . . . ? C2 Zr1 C18 C19 -80.6(3) . . . . ? C1 Zr1 C18 C19 -33.2(4) . . . . ? C17 Zr1 C18 C19 -115.8(4) . . . . ? C11 Zr1 C18 C19 175.7(2) . . . . ? C16 Zr1 C18 C19 -77.7(3) . . . . ? C10 Zr1 C18 C19 138.8(2) . . . . ? C12 Zr1 C18 C19 172.0(3) . . . . ? C15 Zr1 C18 C19 -37.5(2) . . . . ? C14 Zr1 C18 C19 121.3(3) . . . . ? C13 Zr1 C18 C19 141.0(3) . . . . ? P1 Zr1 C18 C19 46.5(2) . . . . ? C2 Zr1 C18 C17 35.2(4) . . . . ? C1 Zr1 C18 C17 82.6(4) . . . . ? C11 Zr1 C18 C17 -68.5(3) . . . . ? C16 Zr1 C18 C17 38.1(3) . . . . ? C10 Zr1 C18 C17 -105.4(3) . . . . ? C12 Zr1 C18 C17 -72.2(3) . . . . ? C15 Zr1 C18 C17 78.3(3) . . . . ? C19 Zr1 C18 C17 115.8(4) . . . . ? C14 Zr1 C18 C17 -122.9(3) . . . . ? C13 Zr1 C18 C17 -103.2(3) . . . . ? P1 Zr1 C18 C17 162.3(3) . . . . ? C17 C18 C19 C15 0.8(4) . . . . ? Zr1 C18 C19 C15 66.5(3) . . . . ? C17 C18 C19 Zr1 -65.6(3) . . . . ? C16 C15 C19 C18 -0.3(4) . . . . ? Zr1 C15 C19 C18 -66.2(3) . . . . ? C16 C15 C19 Zr1 65.9(3) . . . . ? C2 Zr1 C19 C18 122.1(3) . . . . ? C1 Zr1 C19 C18 156.4(2) . . . . ? C17 Zr1 C19 C18 36.7(3) . . . . ? C11 Zr1 C19 C18 -7.7(4) . . . . ? C16 Zr1 C19 C18 77.8(3) . . . . ? C10 Zr1 C19 C18 -75.3(4) . . . . ? C12 Zr1 C19 C18 -9.1(3) . . . . ? C15 Zr1 C19 C18 114.6(4) . . . . ? C14 Zr1 C19 C18 -69.6(3) . . . . ? C13 Zr1 C19 C18 -39.3(3) . . . . ? P1 Zr1 C19 C18 -132.1(3) . . . . ? C2 Zr1 C19 C15 7.6(3) . . . . ? C1 Zr1 C19 C15 41.8(3) . . . . ? C17 Zr1 C19 C15 -77.9(3) . . . . ? C11 Zr1 C19 C15 -122.2(3) . . . . ? C16 Zr1 C19 C15 -36.8(3) . . . . ? C10 Zr1 C19 C15 170.2(3) . . . . ? C18 Zr1 C19 C15 -114.6(4) . . . . ? C12 Zr1 C19 C15 -123.7(3) . . . . ? C14 Zr1 C19 C15 175.8(2) . . . . ? C13 Zr1 C19 C15 -153.9(3) . . . . ? P1 Zr1 C19 C15 113.3(3) . . . . ? C2 C1 C21 C26 -92.9(5) . . . . ? Zr1 C1 C21 C26 97.7(7) . . . . ? C2 C1 C21 C22 84.1(5) . . . . ? Zr1 C1 C21 C22 -85.3(8) . . . . ? C26 C21 C22 C23 2.9(6) . . . . ? C1 C21 C22 C23 -174.2(4) . . . . ? C21 C22 C23 C24 -1.1(7) . . . . ? C22 C23 C24 C25 -1.1(8) . . . . ? C23 C24 C25 C26 1.3(8) . . . . ? C22 C21 C26 C25 -2.6(6) . . . . ? C1 C21 C26 C25 174.4(4) . . . . ? C24 C25 C26 C21 0.6(7) . . . . ? C2 P2 C41 C46 135.8(3) . . . . ? C34 P2 C41 C46 -100.6(4) . . . . ? C51 P2 C41 C46 16.2(4) . . . . ? C2 P2 C41 C42 -44.1(3) . . . . ? C34 P2 C41 C42 79.5(3) . . . . ? C51 P2 C41 C42 -163.7(3) . . . . ? C46 C41 C42 C43 -2.2(6) . . . . ? P2 C41 C42 C43 177.8(3) . . . . ? C41 C42 C43 C44 0.6(6) . . . . ? C42 C43 C44 C45 1.3(7) . . . . ? C43 C44 C45 C46 -1.7(8) . . . . ? C44 C45 C46 C41 0.1(7) . . . . ? C42 C41 C46 C45 1.8(6) . . . . ? P2 C41 C46 C45 -178.1(4) . . . . ? C2 P2 C51 C56 -48.8(4) . . . . ? C34 P2 C51 C56 -176.2(3) . . . . ? C41 P2 C51 C56 67.8(4) . . . . ? C2 P2 C51 C52 133.5(3) . . . . ? C34 P2 C51 C52 6.1(4) . . . . ? C41 P2 C51 C52 -110.0(3) . . . . ? C56 C51 C52 C53 0.4(6) . . . . ? P2 C51 C52 C53 178.1(3) . . . . ? C51 C52 C53 C54 -0.1(7) . . . . ? C52 C53 C54 C55 -1.4(8) . . . . ? C53 C54 C55 C56 2.6(8) . . . . ? C54 C55 C56 C51 -2.2(8) . . . . ? C52 C51 C56 C55 0.7(7) . . . . ? P2 C51 C56 C55 -177.0(4) . . . . ? C71 B1 C61 C66 162.7(3) . . . . ? C81 B1 C61 C66 -74.1(4) . . . . ? C91 B1 C61 C66 48.1(4) . . . . ? C71 B1 C61 C62 -24.0(5) . . . . ? C81 B1 C61 C62 99.1(4) . . . . ? C91 B1 C61 C62 -138.6(3) . . . . ? C66 C61 C62 F62 177.2(3) . . . . ? B1 C61 C62 F62 3.4(5) . . . . ? C66 C61 C62 C63 -2.3(5) . . . . ? B1 C61 C62 C63 -176.1(4) . . . . ? F62 C62 C63 F63 -0.5(5) . . . . ? C61 C62 C63 F63 179.1(3) . . . . ? F62 C62 C63 C64 -179.5(4) . . . . ? C61 C62 C63 C64 0.0(6) . . . . ? F63 C63 C64 F64 0.7(6) . . . . ? C62 C63 C64 F64 179.8(4) . . . . ? F63 C63 C64 C65 -177.8(4) . . . . ? C62 C63 C64 C65 1.3(6) . . . . ? F64 C64 C65 F65 0.4(6) . . . . ? C63 C64 C65 F65 178.9(4) . . . . ? F64 C64 C65 C66 -178.6(4) . . . . ? C63 C64 C65 C66 -0.1(6) . . . . ? C62 C61 C66 F66 -176.8(3) . . . . ? B1 C61 C66 F66 -2.7(5) . . . . ? C62 C61 C66 C65 3.6(5) . . . . ? B1 C61 C66 C65 177.7(4) . . . . ? F65 C65 C66 F66 -1.2(6) . . . . ? C64 C65 C66 F66 177.8(4) . . . . ? F65 C65 C66 C61 178.4(4) . . . . ? C64 C65 C66 C61 -2.6(6) . . . . ? C81 B1 C71 C72 23.7(5) . . . . ? C61 B1 C71 C72 139.8(3) . . . . ? C91 B1 C71 C72 -97.5(4) . . . . ? C81 B1 C71 C76 -162.4(3) . . . . ? C61 B1 C71 C76 -46.4(4) . . . . ? C91 B1 C71 C76 76.3(4) . . . . ? C76 C71 C72 F72 -178.9(3) . . . . ? B1 C71 C72 F72 -4.7(5) . . . . ? C76 C71 C72 C73 1.0(5) . . . . ? B1 C71 C72 C73 175.2(3) . . . . ? F72 C72 C73 F73 -0.4(5) . . . . ? C71 C72 C73 F73 179.7(3) . . . . ? F72 C72 C73 C74 -179.3(3) . . . . ? C71 C72 C73 C74 0.8(6) . . . . ? F73 C73 C74 F74 0.2(5) . . . . ? C72 C73 C74 F74 179.1(3) . . . . ? F73 C73 C74 C75 -179.5(3) . . . . ? C72 C73 C74 C75 -0.6(6) . . . . ? F74 C74 C75 F75 -0.9(6) . . . . ? C73 C74 C75 F75 178.8(3) . . . . ? F74 C74 C75 C76 179.0(3) . . . . ? C73 C74 C75 C76 -1.3(6) . . . . ? F75 C75 C76 F76 4.0(5) . . . . ? C74 C75 C76 F76 -175.9(3) . . . . ? F75 C75 C76 C71 -176.7(3) . . . . ? C74 C75 C76 C71 3.3(6) . . . . ? C72 C71 C76 F76 176.2(3) . . . . ? B1 C71 C76 F76 1.6(5) . . . . ? C72 C71 C76 C75 -3.0(5) . . . . ? B1 C71 C76 C75 -177.7(3) . . . . ? C71 B1 C81 C86 -138.8(3) . . . . ? C61 B1 C81 C86 98.9(4) . . . . ? C91 B1 C81 C86 -24.5(5) . . . . ? C71 B1 C81 C82 47.2(5) . . . . ? C61 B1 C81 C82 -75.0(4) . . . . ? C91 B1 C81 C82 161.5(3) . . . . ? C86 C81 C82 F82 -176.8(3) . . . . ? B1 C81 C82 F82 -2.1(6) . . . . ? C86 C81 C82 C83 3.3(6) . . . . ? B1 C81 C82 C83 178.0(4) . . . . ? F82 C82 C83 F83 -0.5(6) . . . . ? C81 C82 C83 F83 179.3(4) . . . . ? F82 C82 C83 C84 178.2(4) . . . . ? C81 C82 C83 C84 -2.0(7) . . . . ? F83 C83 C84 F84 -1.3(6) . . . . ? C82 C83 C84 F84 -180.0(4) . . . . ? F83 C83 C84 C85 178.3(4) . . . . ? C82 C83 C84 C85 -0.4(7) . . . . ? F84 C84 C85 F85 0.1(7) . . . . ? C83 C84 C85 F85 -179.5(4) . . . . ? F84 C84 C85 C86 -179.4(4) . . . . ? C83 C84 C85 C86 1.1(7) . . . . ? F85 C85 C86 F86 0.3(6) . . . . ? C84 C85 C86 F86 179.7(4) . . . . ? F85 C85 C86 C81 -178.9(4) . . . . ? C84 C85 C86 C81 0.6(7) . . . . ? C82 C81 C86 F86 178.3(3) . . . . ? B1 C81 C86 F86 3.9(5) . . . . ? C82 C81 C86 C85 -2.6(6) . . . . ? B1 C81 C86 C85 -177.0(4) . . . . ? C71 B1 C91 C96 -99.7(4) . . . . ? C81 B1 C91 C96 138.0(4) . . . . ? C61 B1 C91 C96 21.9(5) . . . . ? C71 B1 C91 C92 72.0(4) . . . . ? C81 B1 C91 C92 -50.3(4) . . . . ? C61 B1 C91 C92 -166.5(3) . . . . ? C96 C91 C92 F92 178.6(3) . . . . ? B1 C91 C92 F92 5.8(5) . . . . ? C96 C91 C92 C93 -0.8(5) . . . . ? B1 C91 C92 C93 -173.6(3) . . . . ? F92 C92 C93 F93 -0.8(5) . . . . ? C91 C92 C93 F93 178.6(3) . . . . ? F92 C92 C93 C94 -179.8(3) . . . . ? C91 C92 C93 C94 -0.4(6) . . . . ? F93 C93 C94 F94 1.3(6) . . . . ? C92 C93 C94 F94 -179.7(4) . . . . ? F93 C93 C94 C95 -178.4(4) . . . . ? C92 C93 C94 C95 0.6(6) . . . . ? F94 C94 C95 F95 1.0(6) . . . . ? C93 C94 C95 F95 -179.3(4) . . . . ? F94 C94 C95 C96 -179.3(4) . . . . ? C93 C94 C95 C96 0.4(6) . . . . ? C92 C91 C96 F96 -178.2(3) . . . . ? B1 C91 C96 F96 -6.0(6) . . . . ? C92 C91 C96 C95 1.9(5) . . . . ? B1 C91 C96 C95 174.0(4) . . . . ? F95 C95 C96 F96 -2.0(6) . . . . ? C94 C95 C96 F96 178.3(4) . . . . ? F95 C95 C96 C91 178.0(4) . . . . ? C94 C95 C96 C91 -1.7(6) . . . . ? _diffrn_measured_fraction_theta_max 0.983 _diffrn_reflns_theta_full 28.51 _diffrn_measured_fraction_theta_full 0.983 _refine_diff_density_max 0.463 _refine_diff_density_min -0.337 _refine_diff_density_rms 0.051 # Attachment '- erk6302.cif' data_erk6302 _database_code_depnum_ccdc_archive 'CCDC 871480' #TrackingRef '- erk6302.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C70 H58 B F20 P Zr' _chemical_formula_weight 1412.16 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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 10.6745(2) _cell_length_b 15.6839(3) _cell_length_c 19.2457(3) _cell_angle_alpha 81.7800(10) _cell_angle_beta 82.6150(10) _cell_angle_gamma 83.2860(10) _cell_volume 3146.54(10) _cell_formula_units_Z 2 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 8832 _cell_measurement_theta_min 4.08 _cell_measurement_theta_max 28.28 _exptl_crystal_description plate _exptl_crystal_colour yellow-orange _exptl_crystal_size_max 0.43 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.07 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.490 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1436 _exptl_absorpt_coefficient_mu 0.302 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8810 _exptl_absorpt_correction_T_max 0.9791 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator 'Montel mirror' _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 32876 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_av_sigmaI/netI 0.0385 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_k_min -20 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 21 _diffrn_reflns_theta_min 4.09 _diffrn_reflns_theta_max 28.25 _reflns_number_total 15020 _reflns_number_gt 13079 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-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. The carbon atoms of the cyclopentane molecule and of the one phenyl group displayed irregular displacement ellipsoids, which were therefore constrained to be more regular using the program command ISOR. ; _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^)+(0.0523P)^2^+3.7699P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 15020 _refine_ls_number_parameters 849 _refine_ls_number_restraints 60 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0556 _refine_ls_wR_factor_ref 0.1443 _refine_ls_wR_factor_gt 0.1347 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.109 _refine_ls_shift/su_max 0.001 _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 Zr1 Zr 0.60857(2) 0.727513(16) 0.663884(13) 0.03225(8) Uani 1 1 d . . . P1 P 0.60269(7) 0.66916(5) 0.80129(4) 0.03753(16) Uani 1 1 d . . . C1 C 0.5547(3) 0.78060(18) 0.76974(14) 0.0366(5) Uani 1 1 d . . . C2 C 0.5065(3) 0.84911(18) 0.80281(15) 0.0378(6) Uani 1 1 d . . . C3 C 0.5072(3) 0.93983(19) 0.76447(18) 0.0472(7) Uani 1 1 d . . . H3A H 0.5386 0.9376 0.7151 0.071 Uiso 1 1 calc R . . H3B H 0.5620 0.9716 0.7855 0.071 Uiso 1 1 calc R . . H3C H 0.4216 0.9687 0.7681 0.071 Uiso 1 1 calc R . . C10 C 0.7748(3) 0.75439(19) 0.55756(15) 0.0394(6) Uani 1 1 d . . . C101 C 0.7703(3) 0.7662(3) 0.47909(17) 0.0563(8) Uani 1 1 d . . . H10A H 0.8477 0.7888 0.4554 0.084 Uiso 1 1 calc R . . H10B H 0.6978 0.8066 0.4673 0.084 Uiso 1 1 calc R . . H10C H 0.7626 0.7109 0.4639 0.084 Uiso 1 1 calc R . . C11 C 0.8170(3) 0.67702(19) 0.59940(16) 0.0408(6) Uani 1 1 d . . . C111 C 0.8466(4) 0.5880(2) 0.5762(2) 0.0610(9) Uani 1 1 d . . . H11A H 0.9378 0.5731 0.5707 0.092 Uiso 1 1 calc R . . H11B H 0.8138 0.5879 0.5315 0.092 Uiso 1 1 calc R . . H11C H 0.8071 0.5459 0.6116 0.092 Uiso 1 1 calc R . . C12 C 0.8467(3) 0.69869(19) 0.66444(16) 0.0399(6) Uani 1 1 d . . . C121 C 0.9209(3) 0.6368(2) 0.71474(19) 0.0542(8) Uani 1 1 d . . . H12A H 1.0015 0.6164 0.6901 0.081 Uiso 1 1 calc R . . H12B H 0.8731 0.5879 0.7330 0.081 Uiso 1 1 calc R . . H12C H 0.9360 0.6660 0.7536 0.081 Uiso 1 1 calc R . . C13 C 0.8177(3) 0.78973(19) 0.66360(16) 0.0399(6) Uani 1 1 d . . . C131 C 0.8544(3) 0.8456(2) 0.71325(19) 0.0548(8) Uani 1 1 d . . . H13A H 0.9141 0.8844 0.6879 0.082 Uiso 1 1 calc R . . H13B H 0.8936 0.8093 0.7514 0.082 Uiso 1 1 calc R . . H13C H 0.7793 0.8792 0.7326 0.082 Uiso 1 1 calc R . . C14 C 0.7688(3) 0.82327(18) 0.59854(16) 0.0388(6) Uani 1 1 d . . . C141 C 0.7385(3) 0.9180(2) 0.5731(2) 0.0543(8) Uani 1 1 d . . . H14A H 0.8169 0.9444 0.5578 0.082 Uiso 1 1 calc R . . H14B H 0.6910 0.9464 0.6112 0.082 Uiso 1 1 calc R . . H14C H 0.6883 0.9241 0.5338 0.082 Uiso 1 1 calc R . . C15 C 0.4420(3) 0.6398(2) 0.63534(18) 0.0482(7) Uani 1 1 d . . . C151 C 0.4540(5) 0.5418(2) 0.6465(3) 0.0760(13) Uani 1 1 d . . . H15A H 0.4020 0.5212 0.6159 0.114 Uiso 1 1 calc R . . H15B H 0.4258 0.5216 0.6954 0.114 Uiso 1 1 calc R . . H15C H 0.5420 0.5198 0.6353 0.114 Uiso 1 1 calc R . . C16 C 0.3762(3) 0.6960(2) 0.68212(17) 0.0482(7) Uani 1 1 d . . . C161 C 0.2921(4) 0.6703(4) 0.7491(2) 0.0750(13) Uani 1 1 d . . . H16A H 0.2039 0.6850 0.7411 0.113 Uiso 1 1 calc R . . H16B H 0.3109 0.7010 0.7863 0.113 Uiso 1 1 calc R . . H16C H 0.3075 0.6084 0.7631 0.113 Uiso 1 1 calc R . . C17 C 0.3801(3) 0.7817(2) 0.64722(17) 0.0453(7) Uani 1 1 d . . . C171 C 0.3071(4) 0.8613(3) 0.6735(2) 0.0692(11) Uani 1 1 d . . . H17A H 0.2214 0.8672 0.6603 0.104 Uiso 1 1 calc R . . H17B H 0.3489 0.9120 0.6524 0.104 Uiso 1 1 calc R . . H17C H 0.3038 0.8559 0.7245 0.104 Uiso 1 1 calc R . . C18 C 0.4451(3) 0.7779(2) 0.57868(16) 0.0420(6) Uani 1 1 d . . . C181 C 0.4460(4) 0.8536(3) 0.5205(2) 0.0653(10) Uani 1 1 d . . . H18A H 0.3662 0.8611 0.5001 0.098 Uiso 1 1 calc R . . H18B H 0.5155 0.8425 0.4842 0.098 Uiso 1 1 calc R . . H18C H 0.4568 0.9057 0.5398 0.098 Uiso 1 1 calc R . . C19 C 0.4817(3) 0.6896(2) 0.57148(17) 0.0450(7) Uani 1 1 d . . . C191 C 0.5257(4) 0.6524(3) 0.5027(2) 0.0674(11) Uani 1 1 d . . . H19A H 0.4601 0.6205 0.4913 0.101 Uiso 1 1 calc R . . H19B H 0.6027 0.6137 0.5079 0.101 Uiso 1 1 calc R . . H19C H 0.5424 0.6991 0.4651 0.101 Uiso 1 1 calc R . . C21 C 0.4421(3) 0.8461(2) 0.87717(16) 0.0453(7) Uani 1 1 d . . . C22 C 0.4957(5) 0.8700(5) 0.9305(3) 0.1010(18) Uani 1 1 d U . . H22 H 0.5778 0.8880 0.9221 0.121 Uiso 1 1 calc R . . C23 C 0.4284(6) 0.8678(5) 0.9986(3) 0.122(2) Uani 1 1 d U . . H23 H 0.4680 0.8822 1.0356 0.146 Uiso 1 1 calc R . . C24 C 0.3093(5) 0.8456(4) 1.0120(2) 0.0864(15) Uani 1 1 d U . . H24 H 0.2664 0.8433 1.0579 0.104 Uiso 1 1 calc R . . C25 C 0.2523(5) 0.8265(4) 0.9584(3) 0.0916(15) Uani 1 1 d U . . H25 H 0.1674 0.8136 0.9662 0.110 Uiso 1 1 calc R . . C26 C 0.3195(4) 0.8260(3) 0.8916(2) 0.0780(12) Uani 1 1 d U . . H26 H 0.2791 0.8113 0.8550 0.094 Uiso 1 1 calc R . . C31 C 0.5011(3) 0.5946(2) 0.85695(16) 0.0451(7) Uani 1 1 d . . . C32 C 0.5065(5) 0.5117(2) 0.8379(2) 0.0664(11) Uani 1 1 d . . . H32 H 0.5566 0.4979 0.7964 0.080 Uiso 1 1 calc R . . C33 C 0.4386(6) 0.4496(3) 0.8796(2) 0.0865(16) Uani 1 1 d . . . H33 H 0.4430 0.3936 0.8667 0.104 Uiso 1 1 calc R . . C34 C 0.3652(6) 0.4698(4) 0.9397(3) 0.0920(16) Uani 1 1 d . . . H34 H 0.3169 0.4282 0.9674 0.110 Uiso 1 1 calc R . . C35 C 0.3617(5) 0.5508(3) 0.9597(2) 0.0869(15) Uani 1 1 d . . . H35 H 0.3118 0.5638 1.0015 0.104 Uiso 1 1 calc R . . C36 C 0.4308(4) 0.6138(3) 0.91912(19) 0.0621(9) Uani 1 1 d . . . H36 H 0.4296 0.6685 0.9338 0.074 Uiso 1 1 calc R . . C41 C 0.7307(3) 0.6660(2) 0.85668(15) 0.0430(6) Uani 1 1 d . . . C42 C 0.7912(3) 0.5850(2) 0.88069(17) 0.0509(7) Uani 1 1 d . . . H42 H 0.7632 0.5344 0.8697 0.061 Uiso 1 1 calc R . . C43 C 0.8918(4) 0.5788(3) 0.9205(2) 0.0635(10) Uani 1 1 d . . . H43 H 0.9320 0.5242 0.9363 0.076 Uiso 1 1 calc R . . C44 C 0.9332(4) 0.6527(3) 0.9370(2) 0.0733(11) Uani 1 1 d . . . H44 H 1.0025 0.6485 0.9634 0.088 Uiso 1 1 calc R . . C45 C 0.8728(5) 0.7328(3) 0.9148(2) 0.0715(11) Uani 1 1 d . . . H45 H 0.8998 0.7831 0.9269 0.086 Uiso 1 1 calc R . . C46 C 0.7718(4) 0.7393(2) 0.87441(18) 0.0539(8) Uani 1 1 d . . . H46 H 0.7315 0.7941 0.8592 0.065 Uiso 1 1 calc R . . B1 B -0.1972(3) 1.22414(19) 0.68486(16) 0.0333(6) Uani 1 1 d . . . C51 C -0.1387(3) 1.13413(17) 0.73020(14) 0.0347(5) Uani 1 1 d . . . C52 C -0.0091(3) 1.10799(18) 0.71908(16) 0.0388(6) Uani 1 1 d . . . F52 F 0.06400(16) 1.15399(12) 0.66835(10) 0.0468(4) Uani 1 1 d . . . C53 C 0.0512(3) 1.0363(2) 0.75615(18) 0.0467(7) Uani 1 1 d . . . F53 F 0.17675(19) 1.01548(14) 0.74127(13) 0.0656(6) Uani 1 1 d . . . C54 C -0.0175(3) 0.98675(19) 0.80862(18) 0.0494(7) Uani 1 1 d . . . F54 F 0.0388(2) 0.91594(14) 0.84435(14) 0.0748(7) Uani 1 1 d . . . C55 C -0.1448(3) 1.01043(19) 0.82375(16) 0.0446(7) Uani 1 1 d . . . F55 F -0.2132(2) 0.96267(13) 0.87517(11) 0.0641(6) Uani 1 1 d . . . C56 C -0.2023(3) 1.08267(18) 0.78533(15) 0.0381(6) Uani 1 1 d . . . F56 F -0.32708(16) 1.10103(12) 0.80568(9) 0.0457(4) Uani 1 1 d . . . C61 C -0.1653(3) 1.22710(18) 0.59853(15) 0.0367(6) Uani 1 1 d . . . C62 C -0.1181(3) 1.1584(2) 0.56094(15) 0.0406(6) Uani 1 1 d . . . F62 F -0.08823(18) 1.07855(11) 0.59420(10) 0.0484(4) Uani 1 1 d . . . C63 C -0.1003(3) 1.1656(2) 0.48747(17) 0.0479(7) Uani 1 1 d . . . F63 F -0.0572(2) 1.09572(16) 0.45482(11) 0.0651(6) Uani 1 1 d . . . C64 C -0.1287(3) 1.2439(3) 0.44821(16) 0.0525(8) Uani 1 1 d . . . F64 F -0.1115(2) 1.25142(18) 0.37752(10) 0.0702(6) Uani 1 1 d . . . C65 C -0.1764(3) 1.3142(2) 0.48237(18) 0.0528(8) Uani 1 1 d . . . F65 F -0.2034(2) 1.39152(15) 0.44453(12) 0.0699(6) Uani 1 1 d . . . C66 C -0.1954(3) 1.3038(2) 0.55517(17) 0.0431(6) Uani 1 1 d . . . F66 F -0.24525(19) 1.37491(12) 0.58534(11) 0.0534(5) Uani 1 1 d . . . C71 C -0.3545(3) 1.23390(16) 0.69404(14) 0.0348(5) Uani 1 1 d . . . C72 C -0.4363(3) 1.30338(17) 0.71405(16) 0.0387(6) Uani 1 1 d . . . F72 F -0.39058(17) 1.37316(11) 0.73241(11) 0.0500(4) Uani 1 1 d . . . C73 C -0.5669(3) 1.30831(19) 0.71690(17) 0.0427(6) Uani 1 1 d . . . F73 F -0.64106(18) 1.37657(13) 0.73912(12) 0.0596(5) Uani 1 1 d . . . C74 C -0.6232(3) 1.2424(2) 0.69650(16) 0.0423(6) Uani 1 1 d . . . F74 F -0.74895(17) 1.24737(14) 0.69777(12) 0.0602(5) Uani 1 1 d . . . C75 C -0.5464(3) 1.17171(18) 0.67542(15) 0.0388(6) Uani 1 1 d . . . F75 F -0.59893(18) 1.10657(12) 0.65512(10) 0.0509(4) Uani 1 1 d . . . C76 C -0.4173(3) 1.16921(17) 0.67498(15) 0.0358(5) Uani 1 1 d . . . F76 F -0.34829(16) 1.09759(10) 0.65371(9) 0.0432(4) Uani 1 1 d . . . C81 C -0.1317(3) 1.29902(17) 0.71629(15) 0.0360(5) Uani 1 1 d . . . C82 C -0.0350(3) 1.34707(18) 0.68169(17) 0.0411(6) Uani 1 1 d . . . F82 F 0.00677(17) 1.34356(12) 0.61320(10) 0.0506(4) Uani 1 1 d . . . C83 C 0.0278(3) 1.40088(19) 0.7138(2) 0.0476(7) Uani 1 1 d . . . F83 F 0.11999(19) 1.44499(13) 0.67612(13) 0.0632(6) Uani 1 1 d . . . C84 C -0.0031(3) 1.4075(2) 0.7840(2) 0.0525(8) Uani 1 1 d . . . F84 F 0.0592(2) 1.45759(15) 0.81620(14) 0.0762(7) Uani 1 1 d . . . C85 C -0.0981(3) 1.3620(2) 0.82136(18) 0.0502(7) Uani 1 1 d . . . F85 F -0.1298(2) 1.36725(15) 0.89095(12) 0.0696(6) Uani 1 1 d . . . C86 C -0.1590(3) 1.30983(19) 0.78747(16) 0.0424(6) Uani 1 1 d . . . F86 F -0.24945(19) 1.26537(12) 0.82781(9) 0.0514(4) Uani 1 1 d . . . C201 C 0.0724(7) 1.1739(5) 0.9073(4) 0.121(2) Uani 1 1 d U . . H20A H 0.0105 1.2059 0.9387 0.145 Uiso 1 1 calc R . . H20B H 0.0312 1.1658 0.8664 0.145 Uiso 1 1 calc R . . C202 C 0.1118(9) 1.0941(6) 0.9428(5) 0.142(3) Uani 1 1 d U . . H20C H 0.0733 1.0475 0.9270 0.170 Uiso 1 1 calc R . . H20D H 0.0905 1.0927 0.9940 0.170 Uiso 1 1 calc R . . C203 C 0.2519(12) 1.0865(7) 0.9230(7) 0.193(4) Uani 1 1 d U . . H20E H 0.2940 1.0764 0.9662 0.231 Uiso 1 1 calc R . . H20F H 0.2764 1.0361 0.8977 0.231 Uiso 1 1 calc R . . C204 C 0.2949(10) 1.1587(8) 0.8812(6) 0.190(4) Uani 1 1 d U . . H20G H 0.3220 1.1461 0.8328 0.228 Uiso 1 1 calc R . . H20H H 0.3670 1.1771 0.9001 0.228 Uiso 1 1 calc R . . C205 C 0.1885(10) 1.2263(6) 0.8823(5) 0.162(3) Uani 1 1 d U . . H20I H 0.1819 1.2586 0.8352 0.194 Uiso 1 1 calc R . . H20J H 0.1967 1.2668 0.9154 0.194 Uiso 1 1 calc R . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zr1 0.03232(13) 0.03191(13) 0.03163(13) -0.00423(9) -0.00173(9) -0.00148(9) P1 0.0443(4) 0.0324(3) 0.0341(3) -0.0025(3) -0.0030(3) -0.0006(3) C1 0.0378(14) 0.0351(13) 0.0354(13) -0.0031(10) -0.0021(11) -0.0021(11) C2 0.0371(14) 0.0353(14) 0.0400(14) -0.0059(11) -0.0020(11) -0.0006(11) C3 0.0515(17) 0.0355(15) 0.0530(17) -0.0027(13) -0.0059(14) -0.0011(13) C10 0.0354(13) 0.0435(15) 0.0379(14) -0.0044(11) 0.0036(11) -0.0074(11) C101 0.0497(18) 0.081(3) 0.0370(15) -0.0057(15) 0.0024(13) -0.0121(17) C11 0.0338(13) 0.0360(14) 0.0507(16) -0.0104(12) 0.0038(12) 0.0002(11) C111 0.056(2) 0.0437(18) 0.084(3) -0.0257(18) 0.0013(18) 0.0037(15) C12 0.0299(13) 0.0422(15) 0.0451(15) -0.0029(12) -0.0011(11) -0.0005(11) C121 0.0404(16) 0.059(2) 0.0564(19) 0.0060(15) -0.0040(14) 0.0056(14) C13 0.0336(13) 0.0439(15) 0.0434(15) -0.0094(12) -0.0013(11) -0.0078(11) C131 0.0509(18) 0.062(2) 0.058(2) -0.0194(16) -0.0061(15) -0.0166(16) C14 0.0362(14) 0.0338(13) 0.0449(15) -0.0040(11) 0.0019(11) -0.0053(11) C141 0.0522(18) 0.0371(16) 0.069(2) 0.0042(15) -0.0018(16) -0.0055(13) C15 0.0467(17) 0.0419(16) 0.0593(19) -0.0046(14) -0.0157(14) -0.0101(13) C151 0.089(3) 0.0435(19) 0.104(3) -0.001(2) -0.042(3) -0.0162(19) C16 0.0367(15) 0.065(2) 0.0432(16) 0.0004(14) -0.0074(12) -0.0130(14) C161 0.050(2) 0.120(4) 0.052(2) 0.009(2) -0.0046(16) -0.022(2) C17 0.0370(14) 0.0519(17) 0.0496(16) -0.0163(14) -0.0121(12) 0.0038(12) C171 0.053(2) 0.075(3) 0.086(3) -0.039(2) -0.0247(19) 0.0207(18) C18 0.0387(14) 0.0451(16) 0.0424(15) 0.0011(12) -0.0114(12) -0.0062(12) C181 0.060(2) 0.068(2) 0.065(2) 0.0186(18) -0.0196(18) -0.0130(18) C19 0.0419(15) 0.0476(17) 0.0479(16) -0.0141(13) -0.0070(13) -0.0027(12) C191 0.055(2) 0.092(3) 0.064(2) -0.039(2) -0.0039(17) -0.010(2) C21 0.0519(17) 0.0390(15) 0.0423(15) -0.0075(12) -0.0025(13) 0.0058(13) C22 0.072(3) 0.177(5) 0.065(3) -0.053(3) -0.002(2) -0.017(3) C23 0.104(4) 0.206(6) 0.063(3) -0.055(4) -0.010(3) 0.000(4) C24 0.087(3) 0.108(4) 0.050(2) -0.004(2) 0.013(2) 0.018(3) C25 0.083(3) 0.118(4) 0.068(3) -0.019(3) 0.026(2) -0.015(3) C26 0.068(3) 0.108(3) 0.060(2) -0.025(2) 0.0097(19) -0.020(2) C31 0.0580(18) 0.0383(15) 0.0379(14) 0.0006(12) -0.0062(13) -0.0064(13) C32 0.105(3) 0.0458(19) 0.0495(19) -0.0062(15) -0.001(2) -0.022(2) C33 0.142(5) 0.061(3) 0.061(2) 0.003(2) -0.009(3) -0.047(3) C34 0.122(4) 0.091(4) 0.065(3) 0.008(2) 0.002(3) -0.057(3) C35 0.106(4) 0.089(3) 0.059(2) 0.003(2) 0.022(2) -0.027(3) C36 0.078(3) 0.056(2) 0.0482(18) -0.0042(15) 0.0100(17) -0.0105(18) C41 0.0453(16) 0.0437(16) 0.0378(14) -0.0030(12) -0.0039(12) 0.0008(12) C42 0.060(2) 0.0456(17) 0.0443(16) -0.0024(13) -0.0097(14) 0.0055(14) C43 0.071(2) 0.061(2) 0.055(2) 0.0001(17) -0.0170(18) 0.0118(18) C44 0.075(3) 0.079(3) 0.070(3) -0.005(2) -0.035(2) -0.001(2) C45 0.087(3) 0.065(2) 0.070(2) -0.0072(19) -0.035(2) -0.011(2) C46 0.063(2) 0.0472(18) 0.0531(18) -0.0046(14) -0.0177(16) -0.0034(15) B1 0.0319(14) 0.0284(13) 0.0390(15) -0.0053(11) -0.0036(11) -0.0002(11) C51 0.0375(13) 0.0291(12) 0.0378(13) -0.0057(10) -0.0054(11) -0.0013(10) C52 0.0375(14) 0.0341(13) 0.0460(15) -0.0089(11) -0.0064(11) -0.0021(11) F52 0.0353(8) 0.0463(10) 0.0562(10) -0.0049(8) 0.0007(7) -0.0025(7) C53 0.0396(15) 0.0423(16) 0.0590(19) -0.0132(14) -0.0121(13) 0.0075(12) F53 0.0446(11) 0.0588(12) 0.0898(16) -0.0132(11) -0.0118(10) 0.0182(9) C54 0.0595(19) 0.0317(14) 0.0576(19) -0.0013(13) -0.0228(15) 0.0049(13) F54 0.0809(16) 0.0485(12) 0.0889(16) 0.0142(11) -0.0310(13) 0.0132(11) C55 0.0568(18) 0.0346(14) 0.0423(15) 0.0023(12) -0.0125(13) -0.0058(13) F55 0.0751(14) 0.0531(12) 0.0584(12) 0.0183(9) -0.0087(10) -0.0131(10) C56 0.0380(14) 0.0344(13) 0.0422(14) -0.0054(11) -0.0066(11) -0.0022(11) F56 0.0396(9) 0.0484(10) 0.0459(9) 0.0010(7) -0.0002(7) -0.0048(7) C61 0.0328(13) 0.0377(14) 0.0400(14) -0.0033(11) -0.0052(11) -0.0061(10) C62 0.0363(14) 0.0452(16) 0.0415(14) -0.0074(12) -0.0043(11) -0.0065(12) F62 0.0548(11) 0.0391(9) 0.0517(10) -0.0139(8) -0.0038(8) 0.0005(8) C63 0.0343(14) 0.065(2) 0.0477(16) -0.0156(15) -0.0025(12) -0.0096(13) F63 0.0597(12) 0.0864(16) 0.0542(12) -0.0346(11) 0.0012(9) -0.0058(11) C64 0.0378(15) 0.083(2) 0.0373(15) -0.0032(15) -0.0023(12) -0.0181(16) F64 0.0521(12) 0.123(2) 0.0369(10) -0.0011(11) -0.0053(8) -0.0236(12) C65 0.0437(17) 0.061(2) 0.0513(18) 0.0137(15) -0.0108(14) -0.0147(15) F65 0.0672(14) 0.0737(15) 0.0632(13) 0.0264(11) -0.0192(11) -0.0137(11) C66 0.0396(15) 0.0413(15) 0.0474(16) 0.0000(12) -0.0070(12) -0.0057(12) F66 0.0575(11) 0.0380(9) 0.0615(11) 0.0026(8) -0.0108(9) 0.0019(8) C71 0.0355(13) 0.0273(12) 0.0401(13) -0.0018(10) -0.0035(11) -0.0010(10) C72 0.0381(14) 0.0298(13) 0.0472(15) -0.0042(11) -0.0049(12) -0.0002(10) F72 0.0428(9) 0.0334(9) 0.0760(13) -0.0180(8) -0.0083(9) 0.0022(7) C73 0.0356(14) 0.0365(14) 0.0528(17) -0.0047(12) -0.0022(12) 0.0058(11) F73 0.0396(10) 0.0474(11) 0.0897(15) -0.0185(10) -0.0021(10) 0.0101(8) C74 0.0323(13) 0.0443(16) 0.0484(16) 0.0008(12) -0.0051(12) -0.0035(11) F74 0.0326(9) 0.0630(12) 0.0851(15) -0.0108(11) -0.0072(9) -0.0028(8) C75 0.0399(14) 0.0375(14) 0.0393(14) 0.0011(11) -0.0080(11) -0.0088(11) F75 0.0500(10) 0.0456(10) 0.0612(11) -0.0055(8) -0.0142(9) -0.0155(8) C76 0.0377(13) 0.0291(12) 0.0392(13) -0.0036(10) -0.0028(11) -0.0002(10) F76 0.0450(9) 0.0317(8) 0.0535(10) -0.0118(7) -0.0037(8) -0.0008(7) C81 0.0338(13) 0.0273(12) 0.0459(15) -0.0035(10) -0.0068(11) 0.0030(10) C82 0.0357(14) 0.0319(13) 0.0554(17) -0.0075(12) -0.0050(12) 0.0002(11) F82 0.0447(10) 0.0503(10) 0.0557(11) -0.0070(8) 0.0042(8) -0.0116(8) C83 0.0380(15) 0.0334(14) 0.072(2) -0.0074(14) -0.0122(14) -0.0003(11) F83 0.0475(11) 0.0467(11) 0.0979(16) -0.0078(10) -0.0091(11) -0.0161(9) C84 0.0512(18) 0.0393(16) 0.073(2) -0.0178(15) -0.0230(16) -0.0010(13) F84 0.0759(15) 0.0629(14) 0.1043(19) -0.0352(13) -0.0324(14) -0.0132(11) C85 0.0569(19) 0.0443(17) 0.0525(18) -0.0166(14) -0.0143(15) 0.0036(14) F85 0.0948(17) 0.0641(13) 0.0563(12) -0.0247(10) -0.0172(11) -0.0044(12) C86 0.0453(16) 0.0346(14) 0.0474(16) -0.0069(12) -0.0089(13) 0.0010(12) F86 0.0608(11) 0.0495(10) 0.0433(9) -0.0078(8) 0.0006(8) -0.0077(9) C201 0.117(4) 0.131(5) 0.112(4) -0.022(4) -0.032(4) 0.025(4) C202 0.176(6) 0.132(5) 0.132(5) -0.028(4) -0.043(4) -0.038(5) C203 0.197(7) 0.164(6) 0.202(7) -0.013(5) -0.016(6) 0.027(5) C204 0.146(6) 0.218(7) 0.169(6) 0.072(5) -0.002(5) -0.003(5) C205 0.175(6) 0.153(5) 0.132(5) 0.021(4) 0.013(5) 0.006(5) _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 Zr1 C1 2.290(3) . ? Zr1 C14 2.504(3) . ? Zr1 C11 2.505(3) . ? Zr1 C15 2.529(3) . ? Zr1 C12 2.530(3) . ? Zr1 C18 2.530(3) . ? Zr1 C17 2.532(3) . ? Zr1 C13 2.538(3) . ? Zr1 C19 2.542(3) . ? Zr1 C10 2.551(3) . ? Zr1 C16 2.556(3) . ? Zr1 P1 2.6670(7) . ? P1 C1 1.804(3) . ? P1 C31 1.825(3) . ? P1 C41 1.830(3) . ? C1 C2 1.344(4) . ? C2 C21 1.503(4) . ? C2 C3 1.507(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C3 H3C 0.9700 . ? C10 C14 1.417(4) . ? C10 C11 1.418(4) . ? C10 C101 1.501(4) . ? C101 H10A 0.9700 . ? C101 H10B 0.9700 . ? C101 H10C 0.9700 . ? C11 C12 1.425(4) . ? C11 C111 1.512(4) . ? C111 H11A 0.9700 . ? C111 H11B 0.9700 . ? C111 H11C 0.9700 . ? C12 C13 1.423(4) . ? C12 C121 1.502(4) . ? C121 H12A 0.9700 . ? C121 H12B 0.9700 . ? C121 H12C 0.9700 . ? C13 C14 1.426(4) . ? C13 C131 1.500(4) . ? C131 H13A 0.9700 . ? C131 H13B 0.9700 . ? C131 H13C 0.9700 . ? C14 C141 1.507(4) . ? C141 H14A 0.9700 . ? C141 H14B 0.9700 . ? C141 H14C 0.9700 . ? C15 C19 1.403(5) . ? C15 C16 1.415(5) . ? C15 C151 1.513(5) . ? C151 H15A 0.9700 . ? C151 H15B 0.9700 . ? C151 H15C 0.9700 . ? C16 C17 1.417(5) . ? C16 C161 1.506(5) . ? C161 H16A 0.9700 . ? C161 H16B 0.9700 . ? C161 H16C 0.9700 . ? C17 C18 1.415(4) . ? C17 C171 1.508(5) . ? C171 H17A 0.9700 . ? C171 H17B 0.9700 . ? C171 H17C 0.9700 . ? C18 C19 1.416(4) . ? C18 C181 1.511(4) . ? C181 H18A 0.9700 . ? C181 H18B 0.9700 . ? C181 H18C 0.9700 . ? C19 C191 1.519(5) . ? C191 H19A 0.9700 . ? C191 H19B 0.9700 . ? C191 H19C 0.9700 . ? C21 C22 1.353(6) . ? C21 C26 1.366(5) . ? C22 C23 1.410(7) . ? C22 H22 0.9400 . ? C23 C24 1.340(8) . ? C23 H23 0.9400 . ? C24 C25 1.347(7) . ? C24 H24 0.9400 . ? C25 C26 1.390(6) . ? C25 H25 0.9400 . ? C26 H26 0.9400 . ? C31 C36 1.380(5) . ? C31 C32 1.394(5) . ? C32 C33 1.382(5) . ? C32 H32 0.9400 . ? C33 C34 1.365(7) . ? C33 H33 0.9400 . ? C34 C35 1.375(7) . ? C34 H34 0.9400 . ? C35 C36 1.389(6) . ? C35 H35 0.9400 . ? C36 H36 0.9400 . ? C41 C46 1.379(5) . ? C41 C42 1.400(4) . ? C42 C43 1.385(5) . ? C42 H42 0.9400 . ? C43 C44 1.379(6) . ? C43 H43 0.9400 . ? C44 C45 1.381(6) . ? C44 H44 0.9400 . ? C45 C46 1.394(5) . ? C45 H45 0.9400 . ? C46 H46 0.9400 . ? B1 C61 1.648(4) . ? B1 C51 1.651(4) . ? B1 C81 1.655(4) . ? B1 C71 1.656(4) . ? C51 C56 1.391(4) . ? C51 C52 1.394(4) . ? C52 F52 1.348(3) . ? C52 C53 1.381(4) . ? C53 F53 1.345(4) . ? C53 C54 1.371(5) . ? C54 F54 1.341(3) . ? C54 C55 1.371(5) . ? C55 F55 1.343(4) . ? C55 C56 1.386(4) . ? C56 F56 1.349(3) . ? C61 C66 1.393(4) . ? C61 C62 1.393(4) . ? C62 F62 1.346(3) . ? C62 C63 1.392(4) . ? C63 F63 1.346(4) . ? C63 C64 1.370(5) . ? C64 F64 1.339(4) . ? C64 C65 1.377(5) . ? C65 F65 1.344(4) . ? C65 C66 1.379(5) . ? C66 F66 1.353(4) . ? C71 C72 1.382(4) . ? C71 C76 1.394(4) . ? C72 F72 1.357(3) . ? C72 C73 1.382(4) . ? C73 F73 1.342(3) . ? C73 C74 1.379(4) . ? C74 F74 1.333(3) . ? C74 C75 1.378(4) . ? C75 F75 1.347(3) . ? C75 C76 1.372(4) . ? C76 F76 1.354(3) . ? C81 C82 1.392(4) . ? C81 C86 1.394(4) . ? C82 F82 1.343(4) . ? C82 C83 1.390(4) . ? C83 F83 1.344(4) . ? C83 C84 1.364(5) . ? C84 F84 1.346(4) . ? C84 C85 1.374(5) . ? C85 F85 1.350(4) . ? C85 C86 1.380(4) . ? C86 F86 1.353(4) . ? C201 C202 1.384(10) . ? C201 C205 1.554(11) . ? C201 H20A 0.9800 . ? C201 H20B 0.9800 . ? C202 C203 1.491(13) . ? C202 H20C 0.9800 . ? C202 H20D 0.9800 . ? C203 C204 1.380(12) . ? C203 H20E 0.9800 . ? C203 H20F 0.9800 . ? C204 C205 1.461(12) . ? C204 H20G 0.9800 . ? C204 H20H 0.9800 . ? C205 H20I 0.9800 . ? C205 H20J 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1 Zr1 C14 104.13(10) . . ? C1 Zr1 C11 132.82(10) . . ? C14 Zr1 C11 54.40(9) . . ? C1 Zr1 C15 112.48(11) . . ? C14 Zr1 C15 138.03(11) . . ? C11 Zr1 C15 107.88(11) . . ? C1 Zr1 C12 99.97(10) . . ? C14 Zr1 C12 54.43(9) . . ? C11 Zr1 C12 32.88(10) . . ? C15 Zr1 C12 133.03(10) . . ? C1 Zr1 C18 112.35(10) . . ? C14 Zr1 C18 94.13(10) . . ? C11 Zr1 C18 110.81(10) . . ? C15 Zr1 C18 53.67(10) . . ? C12 Zr1 C18 140.15(10) . . ? C1 Zr1 C17 82.51(10) . . ? C14 Zr1 C17 114.67(10) . . ? C11 Zr1 C17 143.08(10) . . ? C15 Zr1 C17 53.61(11) . . ? C12 Zr1 C17 169.10(10) . . ? C18 Zr1 C17 32.46(10) . . ? C1 Zr1 C13 84.68(10) . . ? C14 Zr1 C13 32.85(10) . . ? C11 Zr1 C13 54.21(9) . . ? C15 Zr1 C13 161.96(11) . . ? C12 Zr1 C13 32.62(9) . . ? C18 Zr1 C13 126.37(10) . . ? C17 Zr1 C13 138.39(10) . . ? C1 Zr1 C19 133.94(10) . . ? C14 Zr1 C19 106.22(10) . . ? C11 Zr1 C19 93.16(10) . . ? C15 Zr1 C19 32.12(11) . . ? C12 Zr1 C19 125.85(10) . . ? C18 Zr1 C19 32.43(10) . . ? C17 Zr1 C19 53.52(10) . . ? C13 Zr1 C19 136.27(10) . . ? C1 Zr1 C10 135.93(10) . . ? C14 Zr1 C10 32.54(9) . . ? C11 Zr1 C10 32.55(10) . . ? C15 Zr1 C10 110.62(11) . . ? C12 Zr1 C10 53.98(9) . . ? C18 Zr1 C10 86.23(10) . . ? C17 Zr1 C10 117.23(10) . . ? C13 Zr1 C10 53.82(9) . . ? C19 Zr1 C10 82.81(10) . . ? C1 Zr1 C16 82.71(10) . . ? C14 Zr1 C16 146.19(10) . . ? C11 Zr1 C16 140.17(11) . . ? C15 Zr1 C16 32.30(11) . . ? C12 Zr1 C16 158.21(11) . . ? C18 Zr1 C16 53.64(10) . . ? C17 Zr1 C16 32.34(11) . . ? C13 Zr1 C16 165.56(11) . . ? C19 Zr1 C16 53.30(10) . . ? C10 Zr1 C16 135.54(10) . . ? C1 Zr1 P1 41.81(7) . . ? C14 Zr1 P1 123.42(7) . . ? C11 Zr1 P1 110.13(8) . . ? C15 Zr1 P1 97.92(8) . . ? C12 Zr1 P1 84.00(7) . . ? C18 Zr1 P1 135.77(7) . . ? C17 Zr1 P1 104.42(8) . . ? C13 Zr1 P1 91.40(7) . . ? C19 Zr1 P1 130.04(8) . . ? C10 Zr1 P1 137.98(7) . . ? C16 Zr1 P1 83.88(7) . . ? C1 P1 C31 125.40(14) . . ? C1 P1 C41 108.69(14) . . ? C31 P1 C41 100.50(14) . . ? C1 P1 Zr1 57.85(9) . . ? C31 P1 Zr1 130.11(10) . . ? C41 P1 Zr1 126.90(10) . . ? C2 C1 P1 132.9(2) . . ? C2 C1 Zr1 146.7(2) . . ? P1 C1 Zr1 80.34(10) . . ? C1 C2 C21 126.3(3) . . ? C1 C2 C3 120.8(3) . . ? C21 C2 C3 112.9(2) . . ? C2 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? H3A C3 H3B 109.5 . . ? C2 C3 H3C 109.5 . . ? H3A C3 H3C 109.5 . . ? H3B C3 H3C 109.5 . . ? C14 C10 C11 107.7(3) . . ? C14 C10 C101 124.3(3) . . ? C11 C10 C101 126.1(3) . . ? C14 C10 Zr1 71.89(15) . . ? C11 C10 Zr1 71.95(15) . . ? C101 C10 Zr1 133.6(2) . . ? C10 C101 H10A 109.5 . . ? C10 C101 H10B 109.5 . . ? H10A C101 H10B 109.5 . . ? C10 C101 H10C 109.5 . . ? H10A C101 H10C 109.5 . . ? H10B C101 H10C 109.5 . . ? C10 C11 C12 108.4(3) . . ? C10 C11 C111 126.7(3) . . ? C12 C11 C111 124.2(3) . . ? C10 C11 Zr1 75.50(16) . . ? C12 C11 Zr1 74.51(16) . . ? C111 C11 Zr1 123.5(2) . . ? C11 C111 H11A 109.5 . . ? C11 C111 H11B 109.5 . . ? H11A C111 H11B 109.5 . . ? C11 C111 H11C 109.5 . . ? H11A C111 H11C 109.5 . . ? H11B C111 H11C 109.5 . . ? C13 C12 C11 107.6(3) . . ? C13 C12 C121 128.1(3) . . ? C11 C12 C121 123.1(3) . . ? C13 C12 Zr1 73.99(16) . . ? C11 C12 Zr1 72.61(16) . . ? C121 C12 Zr1 128.9(2) . . ? C12 C121 H12A 109.5 . . ? C12 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C12 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C12 C13 C14 107.8(2) . . ? C12 C13 C131 127.6(3) . . ? C14 C13 C131 123.5(3) . . ? C12 C13 Zr1 73.38(16) . . ? C14 C13 Zr1 72.26(16) . . ? C131 C13 Zr1 129.2(2) . . ? C13 C131 H13A 109.5 . . ? C13 C131 H13B 109.5 . . ? H13A C131 H13B 109.5 . . ? C13 C131 H13C 109.5 . . ? H13A C131 H13C 109.5 . . ? H13B C131 H13C 109.5 . . ? C10 C14 C13 108.2(3) . . ? C10 C14 C141 125.8(3) . . ? C13 C14 C141 125.1(3) . . ? C10 C14 Zr1 75.57(16) . . ? C13 C14 Zr1 74.89(16) . . ? C141 C14 Zr1 124.0(2) . . ? C14 C141 H14A 109.5 . . ? C14 C141 H14B 109.5 . . ? H14A C141 H14B 109.5 . . ? C14 C141 H14C 109.5 . . ? H14A C141 H14C 109.5 . . ? H14B C141 H14C 109.5 . . ? C19 C15 C16 108.5(3) . . ? C19 C15 C151 124.0(3) . . ? C16 C15 C151 127.0(3) . . ? C19 C15 Zr1 74.44(17) . . ? C16 C15 Zr1 74.89(17) . . ? C151 C15 Zr1 123.1(2) . . ? C15 C151 H15A 109.5 . . ? C15 C151 H15B 109.5 . . ? H15A C151 H15B 109.5 . . ? C15 C151 H15C 109.5 . . ? H15A C151 H15C 109.5 . . ? H15B C151 H15C 109.5 . . ? C15 C16 C17 107.4(3) . . ? C15 C16 C161 126.5(4) . . ? C17 C16 C161 124.8(4) . . ? C15 C16 Zr1 72.81(17) . . ? C17 C16 Zr1 72.90(17) . . ? C161 C16 Zr1 130.2(2) . . ? C16 C161 H16A 109.5 . . ? C16 C161 H16B 109.5 . . ? H16A C161 H16B 109.5 . . ? C16 C161 H16C 109.5 . . ? H16A C161 H16C 109.5 . . ? H16B C161 H16C 109.5 . . ? C18 C17 C16 108.3(3) . . ? C18 C17 C171 125.5(3) . . ? C16 C17 C171 125.4(3) . . ? C18 C17 Zr1 73.71(17) . . ? C16 C17 Zr1 74.76(17) . . ? C171 C17 Zr1 126.0(2) . . ? C17 C171 H17A 109.5 . . ? C17 C171 H17B 109.5 . . ? H17A C171 H17B 109.5 . . ? C17 C171 H17C 109.5 . . ? H17A C171 H17C 109.5 . . ? H17B C171 H17C 109.5 . . ? C17 C18 C19 107.6(3) . . ? C17 C18 C181 123.9(3) . . ? C19 C18 C181 127.1(3) . . ? C17 C18 Zr1 73.83(16) . . ? C19 C18 Zr1 74.25(17) . . ? C181 C18 Zr1 128.1(2) . . ? C18 C181 H18A 109.5 . . ? C18 C181 H18B 109.5 . . ? H18A C181 H18B 109.5 . . ? C18 C181 H18C 109.5 . . ? H18A C181 H18C 109.5 . . ? H18B C181 H18C 109.5 . . ? C15 C19 C18 108.2(3) . . ? C15 C19 C191 124.0(3) . . ? C18 C19 C191 126.2(3) . . ? C15 C19 Zr1 73.43(18) . . ? C18 C19 Zr1 73.33(17) . . ? C191 C19 Zr1 130.5(2) . . ? C19 C191 H19A 109.5 . . ? C19 C191 H19B 109.5 . . ? H19A C191 H19B 109.5 . . ? C19 C191 H19C 109.5 . . ? H19A C191 H19C 109.5 . . ? H19B C191 H19C 109.5 . . ? C22 C21 C26 117.2(4) . . ? C22 C21 C2 123.0(4) . . ? C26 C21 C2 119.5(3) . . ? C21 C22 C23 120.0(5) . . ? C21 C22 H22 120.0 . . ? C23 C22 H22 120.0 . . ? C24 C23 C22 121.6(5) . . ? C24 C23 H23 119.2 . . ? C22 C23 H23 119.2 . . ? C23 C24 C25 118.9(4) . . ? C23 C24 H24 120.6 . . ? C25 C24 H24 120.6 . . ? C24 C25 C26 119.7(5) . . ? C24 C25 H25 120.1 . . ? C26 C25 H25 120.1 . . ? C21 C26 C25 122.5(5) . . ? C21 C26 H26 118.8 . . ? C25 C26 H26 118.8 . . ? C36 C31 C32 119.6(3) . . ? C36 C31 P1 123.4(3) . . ? C32 C31 P1 116.7(3) . . ? C33 C32 C31 120.5(4) . . ? C33 C32 H32 119.8 . . ? C31 C32 H32 119.8 . . ? C34 C33 C32 119.7(4) . . ? C34 C33 H33 120.1 . . ? C32 C33 H33 120.1 . . ? C33 C34 C35 120.1(4) . . ? C33 C34 H34 119.9 . . ? C35 C34 H34 119.9 . . ? C34 C35 C36 121.1(4) . . ? C34 C35 H35 119.5 . . ? C36 C35 H35 119.5 . . ? C31 C36 C35 118.9(4) . . ? C31 C36 H36 120.5 . . ? C35 C36 H36 120.5 . . ? C46 C41 C42 118.8(3) . . ? C46 C41 P1 123.2(2) . . ? C42 C41 P1 118.0(3) . . ? C43 C42 C41 120.6(3) . . ? C43 C42 H42 119.7 . . ? C41 C42 H42 119.7 . . ? C44 C43 C42 120.1(4) . . ? C44 C43 H43 120.0 . . ? C42 C43 H43 120.0 . . ? C43 C44 C45 119.9(4) . . ? C43 C44 H44 120.1 . . ? C45 C44 H44 120.1 . . ? C44 C45 C46 120.2(4) . . ? C44 C45 H45 119.9 . . ? C46 C45 H45 119.9 . . ? C41 C46 C45 120.5(3) . . ? C41 C46 H46 119.8 . . ? C45 C46 H46 119.8 . . ? C61 B1 C51 114.1(2) . . ? C61 B1 C81 112.9(2) . . ? C51 B1 C81 102.1(2) . . ? C61 B1 C71 101.2(2) . . ? C51 B1 C71 111.7(2) . . ? C81 B1 C71 115.4(2) . . ? C56 C51 C52 113.2(2) . . ? C56 C51 B1 127.2(2) . . ? C52 C51 B1 119.3(2) . . ? F52 C52 C53 116.6(3) . . ? F52 C52 C51 119.0(2) . . ? C53 C52 C51 124.4(3) . . ? F53 C53 C54 120.2(3) . . ? F53 C53 C52 120.3(3) . . ? C54 C53 C52 119.6(3) . . ? F54 C54 C53 120.5(3) . . ? F54 C54 C55 120.5(3) . . ? C53 C54 C55 119.0(3) . . ? F55 C55 C54 119.7(3) . . ? F55 C55 C56 120.5(3) . . ? C54 C55 C56 119.9(3) . . ? F56 C56 C55 114.9(3) . . ? F56 C56 C51 121.2(2) . . ? C55 C56 C51 123.9(3) . . ? C66 C61 C62 113.2(3) . . ? C66 C61 B1 119.2(3) . . ? C62 C61 B1 127.4(2) . . ? F62 C62 C63 114.9(3) . . ? F62 C62 C61 121.4(3) . . ? C63 C62 C61 123.8(3) . . ? F63 C63 C64 119.8(3) . . ? F63 C63 C62 120.4(3) . . ? C64 C63 C62 119.8(3) . . ? F64 C64 C63 120.2(3) . . ? F64 C64 C65 120.6(3) . . ? C63 C64 C65 119.2(3) . . ? F65 C65 C64 119.8(3) . . ? F65 C65 C66 121.0(3) . . ? C64 C65 C66 119.2(3) . . ? F66 C66 C65 116.2(3) . . ? F66 C66 C61 118.9(3) . . ? C65 C66 C61 124.8(3) . . ? C72 C71 C76 112.8(3) . . ? C72 C71 B1 127.9(2) . . ? C76 C71 B1 119.1(2) . . ? F72 C72 C73 115.2(2) . . ? F72 C72 C71 120.5(2) . . ? C73 C72 C71 124.3(3) . . ? F73 C73 C74 118.9(3) . . ? F73 C73 C72 121.1(3) . . ? C74 C73 C72 120.0(3) . . ? F74 C74 C75 121.2(3) . . ? F74 C74 C73 120.4(3) . . ? C75 C74 C73 118.4(3) . . ? F75 C75 C76 121.1(3) . . ? F75 C75 C74 119.6(3) . . ? C76 C75 C74 119.3(3) . . ? F76 C76 C75 115.8(2) . . ? F76 C76 C71 119.0(2) . . ? C75 C76 C71 125.2(3) . . ? C82 C81 C86 112.8(3) . . ? C82 C81 B1 126.8(3) . . ? C86 C81 B1 119.7(2) . . ? F82 C82 C83 114.2(3) . . ? F82 C82 C81 121.6(3) . . ? C83 C82 C81 124.2(3) . . ? F83 C83 C84 120.3(3) . . ? F83 C83 C82 120.0(3) . . ? C84 C83 C82 119.7(3) . . ? F84 C84 C83 120.3(3) . . ? F84 C84 C85 120.5(3) . . ? C83 C84 C85 119.2(3) . . ? F85 C85 C84 120.2(3) . . ? F85 C85 C86 120.3(3) . . ? C84 C85 C86 119.4(3) . . ? F86 C86 C85 116.3(3) . . ? F86 C86 C81 119.0(3) . . ? C85 C86 C81 124.7(3) . . ? C202 C201 C205 109.8(7) . . ? C202 C201 H20A 109.7 . . ? C205 C201 H20A 109.7 . . ? C202 C201 H20B 109.7 . . ? C205 C201 H20B 109.7 . . ? H20A C201 H20B 108.2 . . ? C201 C202 C203 102.9(8) . . ? C201 C202 H20C 111.2 . . ? C203 C202 H20C 111.2 . . ? C201 C202 H20D 111.2 . . ? C203 C202 H20D 111.2 . . ? H20C C202 H20D 109.1 . . ? C204 C203 C202 113.6(10) . . ? C204 C203 H20E 108.8 . . ? C202 C203 H20E 108.8 . . ? C204 C203 H20F 108.8 . . ? C202 C203 H20F 108.8 . . ? H20E C203 H20F 107.7 . . ? C203 C204 C205 106.4(9) . . ? C203 C204 H20G 110.4 . . ? C205 C204 H20G 110.4 . . ? C203 C204 H20H 110.4 . . ? C205 C204 H20H 110.4 . . ? H20G C204 H20H 108.6 . . ? C204 C205 C201 102.7(8) . . ? C204 C205 H20I 111.2 . . ? C201 C205 H20I 111.2 . . ? C204 C205 H20J 111.2 . . ? C201 C205 H20J 111.2 . . ? H20I C205 H20J 109.1 . . ? 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 C14 Zr1 P1 C1 72.61(13) . . . . ? C11 Zr1 P1 C1 132.54(13) . . . . ? C15 Zr1 P1 C1 -115.06(13) . . . . ? C12 Zr1 P1 C1 112.25(13) . . . . ? C18 Zr1 P1 C1 -70.67(15) . . . . ? C17 Zr1 P1 C1 -60.70(13) . . . . ? C13 Zr1 P1 C1 80.43(13) . . . . ? C19 Zr1 P1 C1 -114.84(14) . . . . ? C10 Zr1 P1 C1 111.67(15) . . . . ? C16 Zr1 P1 C1 -85.89(14) . . . . ? C1 Zr1 P1 C31 111.41(18) . . . . ? C14 Zr1 P1 C31 -175.97(16) . . . . ? C11 Zr1 P1 C31 -116.04(16) . . . . ? C15 Zr1 P1 C31 -3.64(16) . . . . ? C12 Zr1 P1 C31 -136.34(16) . . . . ? C18 Zr1 P1 C31 40.74(18) . . . . ? C17 Zr1 P1 C31 50.71(16) . . . . ? C13 Zr1 P1 C31 -168.16(16) . . . . ? C19 Zr1 P1 C31 -3.42(17) . . . . ? C10 Zr1 P1 C31 -136.92(17) . . . . ? C16 Zr1 P1 C31 25.52(16) . . . . ? C1 Zr1 P1 C41 -90.08(17) . . . . ? C14 Zr1 P1 C41 -17.47(15) . . . . ? C11 Zr1 P1 C41 42.46(15) . . . . ? C15 Zr1 P1 C41 154.86(15) . . . . ? C12 Zr1 P1 C41 22.17(14) . . . . ? C18 Zr1 P1 C41 -160.75(16) . . . . ? C17 Zr1 P1 C41 -150.78(15) . . . . ? C13 Zr1 P1 C41 -9.65(14) . . . . ? C19 Zr1 P1 C41 155.08(16) . . . . ? C10 Zr1 P1 C41 21.59(17) . . . . ? C16 Zr1 P1 C41 -175.97(15) . . . . ? C31 P1 C1 C2 57.6(4) . . . . ? C41 P1 C1 C2 -60.8(3) . . . . ? Zr1 P1 C1 C2 176.8(3) . . . . ? C31 P1 C1 Zr1 -119.14(14) . . . . ? C41 P1 C1 Zr1 122.41(11) . . . . ? C14 Zr1 C1 C2 59.5(4) . . . . ? C11 Zr1 C1 C2 113.7(4) . . . . ? C15 Zr1 C1 C2 -99.5(4) . . . . ? C12 Zr1 C1 C2 115.2(4) . . . . ? C18 Zr1 C1 C2 -41.1(4) . . . . ? C17 Zr1 C1 C2 -54.1(4) . . . . ? C13 Zr1 C1 C2 86.2(4) . . . . ? C19 Zr1 C1 C2 -70.5(4) . . . . ? C10 Zr1 C1 C2 67.7(4) . . . . ? C16 Zr1 C1 C2 -86.7(4) . . . . ? P1 Zr1 C1 C2 -175.7(5) . . . . ? C14 Zr1 C1 P1 -124.77(10) . . . . ? C11 Zr1 C1 P1 -70.59(15) . . . . ? C15 Zr1 C1 P1 76.18(12) . . . . ? C12 Zr1 C1 P1 -69.16(11) . . . . ? C18 Zr1 C1 P1 134.63(10) . . . . ? C17 Zr1 C1 P1 121.58(12) . . . . ? C13 Zr1 C1 P1 -98.09(11) . . . . ? C19 Zr1 C1 P1 105.24(14) . . . . ? C10 Zr1 C1 P1 -116.57(13) . . . . ? C16 Zr1 C1 P1 88.96(11) . . . . ? P1 C1 C2 C21 -19.7(5) . . . . ? Zr1 C1 C2 C21 154.5(3) . . . . ? P1 C1 C2 C3 163.6(2) . . . . ? Zr1 C1 C2 C3 -22.2(6) . . . . ? C1 Zr1 C10 C14 -14.9(2) . . . . ? C11 Zr1 C10 C14 -116.3(3) . . . . ? C15 Zr1 C10 C14 152.51(17) . . . . ? C12 Zr1 C10 C14 -78.60(19) . . . . ? C18 Zr1 C10 C14 103.75(18) . . . . ? C17 Zr1 C10 C14 93.80(19) . . . . ? C13 Zr1 C10 C14 -37.92(17) . . . . ? C19 Zr1 C10 C14 136.15(19) . . . . ? C16 Zr1 C10 C14 127.47(19) . . . . ? P1 Zr1 C10 C14 -77.88(19) . . . . ? C1 Zr1 C10 C11 101.4(2) . . . . ? C14 Zr1 C10 C11 116.3(3) . . . . ? C15 Zr1 C10 C11 -91.15(19) . . . . ? C12 Zr1 C10 C11 37.73(17) . . . . ? C18 Zr1 C10 C11 -139.91(18) . . . . ? C17 Zr1 C10 C11 -149.87(17) . . . . ? C13 Zr1 C10 C11 78.41(19) . . . . ? C19 Zr1 C10 C11 -107.51(18) . . . . ? C16 Zr1 C10 C11 -116.2(2) . . . . ? P1 Zr1 C10 C11 38.5(2) . . . . ? C1 Zr1 C10 C101 -135.5(3) . . . . ? C14 Zr1 C10 C101 -120.6(4) . . . . ? C11 Zr1 C10 C101 123.1(4) . . . . ? C15 Zr1 C10 C101 32.0(3) . . . . ? C12 Zr1 C10 C101 160.8(4) . . . . ? C18 Zr1 C10 C101 -16.8(3) . . . . ? C17 Zr1 C10 C101 -26.8(3) . . . . ? C13 Zr1 C10 C101 -158.5(4) . . . . ? C19 Zr1 C10 C101 15.6(3) . . . . ? C16 Zr1 C10 C101 6.9(4) . . . . ? P1 Zr1 C10 C101 161.6(3) . . . . ? C14 C10 C11 C12 -4.4(3) . . . . ? C101 C10 C11 C12 160.8(3) . . . . ? Zr1 C10 C11 C12 -67.86(19) . . . . ? C14 C10 C11 C111 -175.4(3) . . . . ? C101 C10 C11 C111 -10.2(5) . . . . ? Zr1 C10 C11 C111 121.2(3) . . . . ? C14 C10 C11 Zr1 63.42(19) . . . . ? C101 C10 C11 Zr1 -131.4(3) . . . . ? C1 Zr1 C11 C10 -111.64(19) . . . . ? C14 Zr1 C11 C10 -36.36(16) . . . . ? C15 Zr1 C11 C10 100.51(18) . . . . ? C12 Zr1 C11 C10 -114.2(2) . . . . ? C18 Zr1 C11 C10 43.43(19) . . . . ? C17 Zr1 C11 C10 48.0(3) . . . . ? C13 Zr1 C11 C10 -77.11(18) . . . . ? C19 Zr1 C11 C10 71.37(18) . . . . ? C16 Zr1 C11 C10 101.1(2) . . . . ? P1 Zr1 C11 C10 -153.68(15) . . . . ? C1 Zr1 C11 C12 2.6(2) . . . . ? C14 Zr1 C11 C12 77.87(18) . . . . ? C15 Zr1 C11 C12 -145.26(17) . . . . ? C18 Zr1 C11 C12 157.66(17) . . . . ? C17 Zr1 C11 C12 162.23(18) . . . . ? C13 Zr1 C11 C12 37.12(17) . . . . ? C19 Zr1 C11 C12 -174.40(18) . . . . ? C10 Zr1 C11 C12 114.2(2) . . . . ? C16 Zr1 C11 C12 -144.66(18) . . . . ? P1 Zr1 C11 C12 -39.45(18) . . . . ? C1 Zr1 C11 C111 123.6(3) . . . . ? C14 Zr1 C11 C111 -161.1(3) . . . . ? C15 Zr1 C11 C111 -24.2(3) . . . . ? C12 Zr1 C11 C111 121.0(4) . . . . ? C18 Zr1 C11 C111 -81.3(3) . . . . ? C17 Zr1 C11 C111 -76.7(3) . . . . ? C13 Zr1 C11 C111 158.2(3) . . . . ? C19 Zr1 C11 C111 -53.4(3) . . . . ? C10 Zr1 C11 C111 -124.7(4) . . . . ? C16 Zr1 C11 C111 -23.6(4) . . . . ? P1 Zr1 C11 C111 81.6(3) . . . . ? C10 C11 C12 C13 2.2(3) . . . . ? C111 C11 C12 C13 173.5(3) . . . . ? Zr1 C11 C12 C13 -66.29(19) . . . . ? C10 C11 C12 C121 -165.9(3) . . . . ? C111 C11 C12 C121 5.3(5) . . . . ? Zr1 C11 C12 C121 125.5(3) . . . . ? C10 C11 C12 Zr1 68.52(19) . . . . ? C111 C11 C12 Zr1 -120.2(3) . . . . ? C1 Zr1 C12 C13 -63.31(18) . . . . ? C14 Zr1 C12 C13 37.00(16) . . . . ? C11 Zr1 C12 C13 114.8(2) . . . . ? C15 Zr1 C12 C13 162.65(17) . . . . ? C18 Zr1 C12 C13 81.1(2) . . . . ? C17 Zr1 C12 C13 39.0(6) . . . . ? C19 Zr1 C12 C13 121.66(18) . . . . ? C10 Zr1 C12 C13 77.41(18) . . . . ? C16 Zr1 C12 C13 -158.6(2) . . . . ? P1 Zr1 C12 C13 -102.10(17) . . . . ? C1 Zr1 C12 C11 -178.07(17) . . . . ? C14 Zr1 C12 C11 -77.76(18) . . . . ? C15 Zr1 C12 C11 47.9(2) . . . . ? C18 Zr1 C12 C11 -33.7(2) . . . . ? C17 Zr1 C12 C11 -75.8(6) . . . . ? C13 Zr1 C12 C11 -114.8(2) . . . . ? C19 Zr1 C12 C11 6.9(2) . . . . ? C10 Zr1 C12 C11 -37.35(16) . . . . ? C16 Zr1 C12 C11 86.6(3) . . . . ? P1 Zr1 C12 C11 143.14(17) . . . . ? C1 Zr1 C12 C121 63.1(3) . . . . ? C14 Zr1 C12 C121 163.4(3) . . . . ? C11 Zr1 C12 C121 -118.8(4) . . . . ? C15 Zr1 C12 C121 -70.9(3) . . . . ? C18 Zr1 C12 C121 -152.5(3) . . . . ? C17 Zr1 C12 C121 165.4(4) . . . . ? C13 Zr1 C12 C121 126.4(4) . . . . ? C19 Zr1 C12 C121 -111.9(3) . . . . ? C10 Zr1 C12 C121 -156.2(3) . . . . ? C16 Zr1 C12 C121 -32.2(5) . . . . ? P1 Zr1 C12 C121 24.3(3) . . . . ? C11 C12 C13 C14 0.8(3) . . . . ? C121 C12 C13 C14 168.2(3) . . . . ? Zr1 C12 C13 C14 -64.55(19) . . . . ? C11 C12 C13 C131 -167.6(3) . . . . ? C121 C12 C13 C131 -0.2(5) . . . . ? Zr1 C12 C13 C131 127.0(3) . . . . ? C11 C12 C13 Zr1 65.36(19) . . . . ? C121 C12 C13 Zr1 -127.2(3) . . . . ? C1 Zr1 C13 C12 117.90(18) . . . . ? C14 Zr1 C13 C12 -115.5(2) . . . . ? C11 Zr1 C13 C12 -37.42(17) . . . . ? C15 Zr1 C13 C12 -44.8(4) . . . . ? C18 Zr1 C13 C12 -128.17(18) . . . . ? C17 Zr1 C13 C12 -169.68(17) . . . . ? C19 Zr1 C13 C12 -86.5(2) . . . . ? C10 Zr1 C13 C12 -77.95(18) . . . . ? C16 Zr1 C13 C12 147.2(4) . . . . ? P1 Zr1 C13 C12 76.58(16) . . . . ? C1 Zr1 C13 C14 -126.60(18) . . . . ? C11 Zr1 C13 C14 78.08(18) . . . . ? C15 Zr1 C13 C14 70.7(4) . . . . ? C12 Zr1 C13 C14 115.5(2) . . . . ? C18 Zr1 C13 C14 -12.7(2) . . . . ? C17 Zr1 C13 C14 -54.2(2) . . . . ? C19 Zr1 C13 C14 29.0(2) . . . . ? C10 Zr1 C13 C14 37.55(16) . . . . ? C16 Zr1 C13 C14 -97.3(4) . . . . ? P1 Zr1 C13 C14 -167.92(16) . . . . ? C1 Zr1 C13 C131 -7.4(3) . . . . ? C14 Zr1 C13 C131 119.2(4) . . . . ? C11 Zr1 C13 C131 -162.7(3) . . . . ? C15 Zr1 C13 C131 -170.1(3) . . . . ? C12 Zr1 C13 C131 -125.3(4) . . . . ? C18 Zr1 C13 C131 106.5(3) . . . . ? C17 Zr1 C13 C131 65.0(3) . . . . ? C19 Zr1 C13 C131 148.2(3) . . . . ? C10 Zr1 C13 C131 156.7(3) . . . . ? C16 Zr1 C13 C131 21.8(6) . . . . ? P1 Zr1 C13 C131 -48.7(3) . . . . ? C11 C10 C14 C13 4.9(3) . . . . ? C101 C10 C14 C13 -160.6(3) . . . . ? Zr1 C10 C14 C13 68.39(19) . . . . ? C11 C10 C14 C141 174.8(3) . . . . ? C101 C10 C14 C141 9.3(5) . . . . ? Zr1 C10 C14 C141 -121.7(3) . . . . ? C11 C10 C14 Zr1 -63.46(19) . . . . ? C101 C10 C14 Zr1 131.0(3) . . . . ? C12 C13 C14 C10 -3.6(3) . . . . ? C131 C13 C14 C10 165.4(3) . . . . ? Zr1 C13 C14 C10 -68.85(19) . . . . ? C12 C13 C14 C141 -173.6(3) . . . . ? C131 C13 C14 C141 -4.6(5) . . . . ? Zr1 C13 C14 C141 121.2(3) . . . . ? C12 C13 C14 Zr1 65.29(19) . . . . ? C131 C13 C14 Zr1 -125.7(3) . . . . ? C1 Zr1 C14 C10 169.36(17) . . . . ? C11 Zr1 C14 C10 36.38(17) . . . . ? C15 Zr1 C14 C10 -40.2(2) . . . . ? C12 Zr1 C14 C10 77.10(18) . . . . ? C18 Zr1 C14 C10 -76.35(18) . . . . ? C17 Zr1 C14 C10 -102.49(18) . . . . ? C13 Zr1 C14 C10 113.8(2) . . . . ? C19 Zr1 C14 C10 -45.70(19) . . . . ? C16 Zr1 C14 C10 -92.5(2) . . . . ? P1 Zr1 C14 C10 128.36(16) . . . . ? C1 Zr1 C14 C13 55.52(18) . . . . ? C11 Zr1 C14 C13 -77.47(18) . . . . ? C15 Zr1 C14 C13 -154.09(18) . . . . ? C12 Zr1 C14 C13 -36.74(16) . . . . ? C18 Zr1 C14 C13 169.80(17) . . . . ? C17 Zr1 C14 C13 143.67(16) . . . . ? C19 Zr1 C14 C13 -159.55(17) . . . . ? C10 Zr1 C14 C13 -113.8(2) . . . . ? C16 Zr1 C14 C13 153.61(19) . . . . ? P1 Zr1 C14 C13 14.52(19) . . . . ? C1 Zr1 C14 C141 -66.9(3) . . . . ? C11 Zr1 C14 C141 160.1(3) . . . . ? C15 Zr1 C14 C141 83.5(3) . . . . ? C12 Zr1 C14 C141 -159.2(3) . . . . ? C18 Zr1 C14 C141 47.4(3) . . . . ? C17 Zr1 C14 C141 21.2(3) . . . . ? C13 Zr1 C14 C141 -122.4(3) . . . . ? C19 Zr1 C14 C141 78.0(3) . . . . ? C10 Zr1 C14 C141 123.7(3) . . . . ? C16 Zr1 C14 C141 31.2(4) . . . . ? P1 Zr1 C14 C141 -107.9(3) . . . . ? C1 Zr1 C15 C19 138.87(19) . . . . ? C14 Zr1 C15 C19 -9.9(3) . . . . ? C11 Zr1 C15 C19 -66.1(2) . . . . ? C12 Zr1 C15 C19 -91.1(2) . . . . ? C18 Zr1 C15 C19 36.95(18) . . . . ? C17 Zr1 C15 C19 77.6(2) . . . . ? C13 Zr1 C15 C19 -59.9(4) . . . . ? C10 Zr1 C15 C19 -31.7(2) . . . . ? C16 Zr1 C15 C19 114.6(3) . . . . ? P1 Zr1 C15 C19 179.68(18) . . . . ? C1 Zr1 C15 C16 24.3(2) . . . . ? C14 Zr1 C15 C16 -124.5(2) . . . . ? C11 Zr1 C15 C16 179.28(18) . . . . ? C12 Zr1 C15 C16 154.24(18) . . . . ? C18 Zr1 C15 C16 -77.7(2) . . . . ? C17 Zr1 C15 C16 -37.03(18) . . . . ? C13 Zr1 C15 C16 -174.5(3) . . . . ? C19 Zr1 C15 C16 -114.6(3) . . . . ? C10 Zr1 C15 C16 -146.30(18) . . . . ? P1 Zr1 C15 C16 65.08(19) . . . . ? C1 Zr1 C15 C151 -100.4(3) . . . . ? C14 Zr1 C15 C151 110.9(3) . . . . ? C11 Zr1 C15 C151 54.6(3) . . . . ? C12 Zr1 C15 C151 29.6(4) . . . . ? C18 Zr1 C15 C151 157.7(4) . . . . ? C17 Zr1 C15 C151 -161.7(4) . . . . ? C13 Zr1 C15 C151 60.9(5) . . . . ? C19 Zr1 C15 C151 120.8(4) . . . . ? C10 Zr1 C15 C151 89.1(3) . . . . ? C16 Zr1 C15 C151 -124.6(4) . . . . ? P1 Zr1 C15 C151 -59.6(3) . . . . ? C19 C15 C16 C17 -2.3(3) . . . . ? C151 C15 C16 C17 -174.5(3) . . . . ? Zr1 C15 C16 C17 65.2(2) . . . . ? C19 C15 C16 C161 164.9(3) . . . . ? C151 C15 C16 C161 -7.4(5) . . . . ? Zr1 C15 C16 C161 -127.7(3) . . . . ? C19 C15 C16 Zr1 -67.5(2) . . . . ? C151 C15 C16 Zr1 120.3(3) . . . . ? C1 Zr1 C16 C15 -157.5(2) . . . . ? C14 Zr1 C16 C15 98.0(2) . . . . ? C11 Zr1 C16 C15 -1.1(3) . . . . ? C12 Zr1 C16 C15 -58.9(3) . . . . ? C18 Zr1 C16 C15 77.7(2) . . . . ? C17 Zr1 C16 C15 115.0(3) . . . . ? C13 Zr1 C16 C15 173.1(4) . . . . ? C19 Zr1 C16 C15 37.08(18) . . . . ? C10 Zr1 C16 C15 47.8(3) . . . . ? P1 Zr1 C16 C15 -115.40(19) . . . . ? C1 Zr1 C16 C17 87.50(19) . . . . ? C14 Zr1 C16 C17 -17.1(3) . . . . ? C11 Zr1 C16 C17 -116.1(2) . . . . ? C15 Zr1 C16 C17 -115.0(3) . . . . ? C12 Zr1 C16 C17 -173.9(2) . . . . ? C18 Zr1 C16 C17 -37.27(17) . . . . ? C13 Zr1 C16 C17 58.1(5) . . . . ? C19 Zr1 C16 C17 -77.93(19) . . . . ? C10 Zr1 C16 C17 -67.2(2) . . . . ? P1 Zr1 C16 C17 129.59(18) . . . . ? C1 Zr1 C16 C161 -33.9(4) . . . . ? C14 Zr1 C16 C161 -138.5(3) . . . . ? C11 Zr1 C16 C161 122.5(4) . . . . ? C15 Zr1 C16 C161 123.6(5) . . . . ? C12 Zr1 C16 C161 64.7(5) . . . . ? C18 Zr1 C16 C161 -158.7(4) . . . . ? C17 Zr1 C16 C161 -121.4(5) . . . . ? C13 Zr1 C16 C161 -63.3(6) . . . . ? C19 Zr1 C16 C161 160.7(4) . . . . ? C10 Zr1 C16 C161 171.4(3) . . . . ? P1 Zr1 C16 C161 8.2(4) . . . . ? C15 C16 C17 C18 1.5(3) . . . . ? C161 C16 C17 C18 -165.9(3) . . . . ? Zr1 C16 C17 C18 66.7(2) . . . . ? C15 C16 C17 C171 171.2(3) . . . . ? C161 C16 C17 C171 3.8(5) . . . . ? Zr1 C16 C17 C171 -123.7(3) . . . . ? C15 C16 C17 Zr1 -65.1(2) . . . . ? C161 C16 C17 Zr1 127.4(3) . . . . ? C1 Zr1 C17 C18 157.11(19) . . . . ? C14 Zr1 C17 C18 54.9(2) . . . . ? C11 Zr1 C17 C18 -8.0(3) . . . . ? C15 Zr1 C17 C18 -77.7(2) . . . . ? C12 Zr1 C17 C18 53.2(6) . . . . ? C13 Zr1 C17 C18 83.9(2) . . . . ? C19 Zr1 C17 C18 -37.49(18) . . . . ? C10 Zr1 C17 C18 18.7(2) . . . . ? C16 Zr1 C17 C18 -114.7(3) . . . . ? P1 Zr1 C17 C18 -166.99(16) . . . . ? C1 Zr1 C17 C16 -88.19(19) . . . . ? C14 Zr1 C17 C16 169.65(18) . . . . ? C11 Zr1 C17 C16 106.7(2) . . . . ? C15 Zr1 C17 C16 36.98(19) . . . . ? C12 Zr1 C17 C16 167.9(5) . . . . ? C18 Zr1 C17 C16 114.7(3) . . . . ? C13 Zr1 C17 C16 -161.40(18) . . . . ? C19 Zr1 C17 C16 77.2(2) . . . . ? C10 Zr1 C17 C16 133.45(18) . . . . ? P1 Zr1 C17 C16 -52.29(19) . . . . ? C1 Zr1 C17 C171 34.8(3) . . . . ? C14 Zr1 C17 C171 -67.4(3) . . . . ? C11 Zr1 C17 C171 -130.3(3) . . . . ? C15 Zr1 C17 C171 160.0(4) . . . . ? C12 Zr1 C17 C171 -69.1(6) . . . . ? C18 Zr1 C17 C171 -122.3(4) . . . . ? C13 Zr1 C17 C171 -38.4(4) . . . . ? C19 Zr1 C17 C171 -159.8(4) . . . . ? C10 Zr1 C17 C171 -103.6(3) . . . . ? C16 Zr1 C17 C171 123.0(4) . . . . ? P1 Zr1 C17 C171 70.7(3) . . . . ? C16 C17 C18 C19 -0.2(3) . . . . ? C171 C17 C18 C19 -169.9(3) . . . . ? Zr1 C17 C18 C19 67.1(2) . . . . ? C16 C17 C18 C181 167.2(3) . . . . ? C171 C17 C18 C181 -2.4(5) . . . . ? Zr1 C17 C18 C181 -125.4(3) . . . . ? C16 C17 C18 Zr1 -67.4(2) . . . . ? C171 C17 C18 Zr1 123.0(3) . . . . ? C1 Zr1 C18 C17 -24.6(2) . . . . ? C14 Zr1 C18 C17 -131.77(19) . . . . ? C11 Zr1 C18 C17 174.88(18) . . . . ? C15 Zr1 C18 C17 77.5(2) . . . . ? C12 Zr1 C18 C17 -166.33(18) . . . . ? C13 Zr1 C18 C17 -124.92(18) . . . . ? C19 Zr1 C18 C17 114.1(3) . . . . ? C10 Zr1 C18 C17 -163.36(19) . . . . ? C16 Zr1 C18 C17 37.12(19) . . . . ? P1 Zr1 C18 C17 18.2(2) . . . . ? C1 Zr1 C18 C19 -138.77(18) . . . . ? C14 Zr1 C18 C19 114.11(19) . . . . ? C11 Zr1 C18 C19 60.8(2) . . . . ? C15 Zr1 C18 C19 -36.60(18) . . . . ? C12 Zr1 C18 C19 79.5(2) . . . . ? C17 Zr1 C18 C19 -114.1(3) . . . . ? C13 Zr1 C18 C19 120.96(18) . . . . ? C10 Zr1 C18 C19 82.52(19) . . . . ? C16 Zr1 C18 C19 -77.0(2) . . . . ? P1 Zr1 C18 C19 -95.91(19) . . . . ? C1 Zr1 C18 C181 96.1(3) . . . . ? C14 Zr1 C18 C181 -11.0(3) . . . . ? C11 Zr1 C18 C181 -64.4(3) . . . . ? C15 Zr1 C18 C181 -161.7(4) . . . . ? C12 Zr1 C18 C181 -45.6(4) . . . . ? C17 Zr1 C18 C181 120.8(4) . . . . ? C13 Zr1 C18 C181 -4.2(4) . . . . ? C19 Zr1 C18 C181 -125.1(4) . . . . ? C10 Zr1 C18 C181 -42.6(3) . . . . ? C16 Zr1 C18 C181 157.9(4) . . . . ? P1 Zr1 C18 C181 139.0(3) . . . . ? C16 C15 C19 C18 2.1(3) . . . . ? C151 C15 C19 C18 174.7(3) . . . . ? Zr1 C15 C19 C18 -65.6(2) . . . . ? C16 C15 C19 C191 -164.2(3) . . . . ? C151 C15 C19 C191 8.4(5) . . . . ? Zr1 C15 C19 C191 128.0(3) . . . . ? C16 C15 C19 Zr1 67.8(2) . . . . ? C151 C15 C19 Zr1 -119.7(3) . . . . ? C17 C18 C19 C15 -1.2(3) . . . . ? C181 C18 C19 C15 -168.1(3) . . . . ? Zr1 C18 C19 C15 65.7(2) . . . . ? C17 C18 C19 C191 164.8(3) . . . . ? C181 C18 C19 C191 -2.1(5) . . . . ? Zr1 C18 C19 C191 -128.4(3) . . . . ? C17 C18 C19 Zr1 -66.9(2) . . . . ? C181 C18 C19 Zr1 126.2(3) . . . . ? C1 Zr1 C19 C15 -57.6(2) . . . . ? C14 Zr1 C19 C15 173.12(19) . . . . ? C11 Zr1 C19 C15 119.4(2) . . . . ? C12 Zr1 C19 C15 115.6(2) . . . . ? C18 Zr1 C19 C15 -115.4(3) . . . . ? C17 Zr1 C19 C15 -77.9(2) . . . . ? C13 Zr1 C19 C15 157.21(19) . . . . ? C10 Zr1 C19 C15 150.3(2) . . . . ? C16 Zr1 C19 C15 -37.29(19) . . . . ? P1 Zr1 C19 C15 -0.4(2) . . . . ? C1 Zr1 C19 C18 57.8(2) . . . . ? C14 Zr1 C19 C18 -71.46(19) . . . . ? C11 Zr1 C19 C18 -125.22(18) . . . . ? C15 Zr1 C19 C18 115.4(3) . . . . ? C12 Zr1 C19 C18 -128.97(18) . . . . ? C17 Zr1 C19 C18 37.54(18) . . . . ? C13 Zr1 C19 C18 -87.4(2) . . . . ? C10 Zr1 C19 C18 -94.30(19) . . . . ? C16 Zr1 C19 C18 78.1(2) . . . . ? P1 Zr1 C19 C18 115.01(17) . . . . ? C1 Zr1 C19 C191 -178.4(3) . . . . ? C14 Zr1 C19 C191 52.2(4) . . . . ? C11 Zr1 C19 C191 -1.5(3) . . . . ? C15 Zr1 C19 C191 -120.9(4) . . . . ? C12 Zr1 C19 C191 -5.3(4) . . . . ? C18 Zr1 C19 C191 123.7(4) . . . . ? C17 Zr1 C19 C191 161.3(4) . . . . ? C13 Zr1 C19 C191 36.3(4) . . . . ? C10 Zr1 C19 C191 29.4(3) . . . . ? C16 Zr1 C19 C191 -158.2(4) . . . . ? P1 Zr1 C19 C191 -121.3(3) . . . . ? C1 C2 C21 C22 108.6(5) . . . . ? C3 C2 C21 C22 -74.4(5) . . . . ? C1 C2 C21 C26 -77.4(5) . . . . ? C3 C2 C21 C26 99.6(4) . . . . ? C26 C21 C22 C23 4.2(9) . . . . ? C2 C21 C22 C23 178.3(5) . . . . ? C21 C22 C23 C24 -2.6(11) . . . . ? C22 C23 C24 C25 -1.2(11) . . . . ? C23 C24 C25 C26 3.2(9) . . . . ? C22 C21 C26 C25 -2.3(8) . . . . ? C2 C21 C26 C25 -176.6(4) . . . . ? C24 C25 C26 C21 -1.5(9) . . . . ? C1 P1 C31 C36 -51.4(4) . . . . ? C41 P1 C31 C36 70.7(3) . . . . ? Zr1 P1 C31 C36 -126.6(3) . . . . ? C1 P1 C31 C32 135.0(3) . . . . ? C41 P1 C31 C32 -102.8(3) . . . . ? Zr1 P1 C31 C32 59.8(3) . . . . ? C36 C31 C32 C33 2.2(7) . . . . ? P1 C31 C32 C33 176.0(4) . . . . ? C31 C32 C33 C34 0.4(8) . . . . ? C32 C33 C34 C35 -1.9(9) . . . . ? C33 C34 C35 C36 0.9(9) . . . . ? C32 C31 C36 C35 -3.2(6) . . . . ? P1 C31 C36 C35 -176.5(4) . . . . ? C34 C35 C36 C31 1.7(8) . . . . ? C1 P1 C41 C46 5.1(3) . . . . ? C31 P1 C41 C46 -128.1(3) . . . . ? Zr1 P1 C41 C46 68.5(3) . . . . ? C1 P1 C41 C42 -173.4(2) . . . . ? C31 P1 C41 C42 53.4(3) . . . . ? Zr1 P1 C41 C42 -110.1(2) . . . . ? C46 C41 C42 C43 -1.0(5) . . . . ? P1 C41 C42 C43 177.6(3) . . . . ? C41 C42 C43 C44 0.1(6) . . . . ? C42 C43 C44 C45 1.1(7) . . . . ? C43 C44 C45 C46 -1.4(7) . . . . ? C42 C41 C46 C45 0.8(5) . . . . ? P1 C41 C46 C45 -177.8(3) . . . . ? C44 C45 C46 C41 0.4(7) . . . . ? C61 B1 C51 C56 -131.8(3) . . . . ? C81 B1 C51 C56 106.1(3) . . . . ? C71 B1 C51 C56 -17.8(4) . . . . ? C61 B1 C51 C52 55.0(3) . . . . ? C81 B1 C51 C52 -67.1(3) . . . . ? C71 B1 C51 C52 169.0(2) . . . . ? C56 C51 C52 F52 -178.2(2) . . . . ? B1 C51 C52 F52 -4.1(4) . . . . ? C56 C51 C52 C53 2.8(4) . . . . ? B1 C51 C52 C53 176.9(3) . . . . ? F52 C52 C53 F53 0.3(4) . . . . ? C51 C52 C53 F53 179.3(3) . . . . ? F52 C52 C53 C54 179.8(3) . . . . ? C51 C52 C53 C54 -1.2(5) . . . . ? F53 C53 C54 F54 -1.8(5) . . . . ? C52 C53 C54 F54 178.7(3) . . . . ? F53 C53 C54 C55 178.6(3) . . . . ? C52 C53 C54 C55 -0.9(5) . . . . ? F54 C54 C55 F55 0.6(5) . . . . ? C53 C54 C55 F55 -179.8(3) . . . . ? F54 C54 C55 C56 -178.5(3) . . . . ? C53 C54 C55 C56 1.1(5) . . . . ? F55 C55 C56 F56 2.2(4) . . . . ? C54 C55 C56 F56 -178.6(3) . . . . ? F55 C55 C56 C51 -178.3(3) . . . . ? C54 C55 C56 C51 0.8(5) . . . . ? C52 C51 C56 F56 176.8(2) . . . . ? B1 C51 C56 F56 3.3(4) . . . . ? C52 C51 C56 C55 -2.6(4) . . . . ? B1 C51 C56 C55 -176.1(3) . . . . ? C51 B1 C61 C66 -171.8(2) . . . . ? C81 B1 C61 C66 -55.9(3) . . . . ? C71 B1 C61 C66 68.1(3) . . . . ? C51 B1 C61 C62 13.2(4) . . . . ? C81 B1 C61 C62 129.2(3) . . . . ? C71 B1 C61 C62 -106.9(3) . . . . ? C66 C61 C62 F62 -177.6(2) . . . . ? B1 C61 C62 F62 -2.4(4) . . . . ? C66 C61 C62 C63 1.1(4) . . . . ? B1 C61 C62 C63 176.3(3) . . . . ? F62 C62 C63 F63 0.5(4) . . . . ? C61 C62 C63 F63 -178.4(3) . . . . ? F62 C62 C63 C64 179.5(3) . . . . ? C61 C62 C63 C64 0.6(5) . . . . ? F63 C63 C64 F64 -1.2(4) . . . . ? C62 C63 C64 F64 179.8(3) . . . . ? F63 C63 C64 C65 178.1(3) . . . . ? C62 C63 C64 C65 -0.9(5) . . . . ? F64 C64 C65 F65 -1.3(5) . . . . ? C63 C64 C65 F65 179.3(3) . . . . ? F64 C64 C65 C66 178.7(3) . . . . ? C63 C64 C65 C66 -0.6(5) . . . . ? F65 C65 C66 F66 1.6(4) . . . . ? C64 C65 C66 F66 -178.5(3) . . . . ? F65 C65 C66 C61 -177.3(3) . . . . ? C64 C65 C66 C61 2.7(5) . . . . ? C62 C61 C66 F66 178.4(2) . . . . ? B1 C61 C66 F66 2.7(4) . . . . ? C62 C61 C66 C65 -2.8(4) . . . . ? B1 C61 C66 C65 -178.4(3) . . . . ? C61 B1 C71 C72 -110.9(3) . . . . ? C51 B1 C71 C72 127.3(3) . . . . ? C81 B1 C71 C72 11.3(4) . . . . ? C61 B1 C71 C76 63.7(3) . . . . ? C51 B1 C71 C76 -58.1(3) . . . . ? C81 B1 C71 C76 -174.1(2) . . . . ? C76 C71 C72 F72 -178.2(2) . . . . ? B1 C71 C72 F72 -3.3(4) . . . . ? C76 C71 C72 C73 1.6(4) . . . . ? B1 C71 C72 C73 176.4(3) . . . . ? F72 C72 C73 F73 -2.5(4) . . . . ? C71 C72 C73 F73 177.7(3) . . . . ? F72 C72 C73 C74 177.3(3) . . . . ? C71 C72 C73 C74 -2.5(5) . . . . ? F73 C73 C74 F74 1.1(5) . . . . ? C72 C73 C74 F74 -178.7(3) . . . . ? F73 C73 C74 C75 -178.4(3) . . . . ? C72 C73 C74 C75 1.7(5) . . . . ? F74 C74 C75 F75 0.6(4) . . . . ? C73 C74 C75 F75 -179.9(3) . . . . ? F74 C74 C75 C76 -179.9(3) . . . . ? C73 C74 C75 C76 -0.4(4) . . . . ? F75 C75 C76 F76 -0.6(4) . . . . ? C74 C75 C76 F76 179.9(3) . . . . ? F75 C75 C76 C71 179.0(3) . . . . ? C74 C75 C76 C71 -0.5(4) . . . . ? C72 C71 C76 F76 179.5(2) . . . . ? B1 C71 C76 F76 4.1(4) . . . . ? C72 C71 C76 C75 -0.1(4) . . . . ? B1 C71 C76 C75 -175.5(3) . . . . ? C61 B1 C81 C82 -15.5(4) . . . . ? C51 B1 C81 C82 107.4(3) . . . . ? C71 B1 C81 C82 -131.3(3) . . . . ? C61 B1 C81 C86 174.4(2) . . . . ? C51 B1 C81 C86 -62.7(3) . . . . ? C71 B1 C81 C86 58.7(3) . . . . ? C86 C81 C82 F82 178.4(2) . . . . ? B1 C81 C82 F82 7.7(4) . . . . ? C86 C81 C82 C83 -0.5(4) . . . . ? B1 C81 C82 C83 -171.1(3) . . . . ? F82 C82 C83 F83 1.2(4) . . . . ? C81 C82 C83 F83 -179.9(3) . . . . ? F82 C82 C83 C84 -177.7(3) . . . . ? C81 C82 C83 C84 1.3(5) . . . . ? F83 C83 C84 F84 -0.6(5) . . . . ? C82 C83 C84 F84 178.3(3) . . . . ? F83 C83 C84 C85 179.7(3) . . . . ? C82 C83 C84 C85 -1.4(5) . . . . ? F84 C84 C85 F85 0.0(5) . . . . ? C83 C84 C85 F85 179.7(3) . . . . ? F84 C84 C85 C86 -178.8(3) . . . . ? C83 C84 C85 C86 0.9(5) . . . . ? F85 C85 C86 F86 -0.3(4) . . . . ? C84 C85 C86 F86 178.5(3) . . . . ? F85 C85 C86 C81 -178.9(3) . . . . ? C84 C85 C86 C81 -0.1(5) . . . . ? C82 C81 C86 F86 -178.6(2) . . . . ? B1 C81 C86 F86 -7.2(4) . . . . ? C82 C81 C86 C85 -0.1(4) . . . . ? B1 C81 C86 C85 171.3(3) . . . . ? C205 C201 C202 C203 -15.1(10) . . . . ? C201 C202 C203 C204 2.8(13) . . . . ? C202 C203 C204 C205 11.3(15) . . . . ? C203 C204 C205 C201 -18.9(13) . . . . ? C202 C201 C205 C204 21.9(10) . . . . ? _diffrn_measured_fraction_theta_max 0.964 _diffrn_reflns_theta_full 28.25 _diffrn_measured_fraction_theta_full 0.964 _refine_diff_density_max 0.817 _refine_diff_density_min -0.658 _refine_diff_density_rms 0.065 # Attachment '- erk6342.cif' data_erk6342 _database_code_depnum_ccdc_archive 'CCDC 871481' #TrackingRef '- erk6342.cif' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C56 H39 B Cl2 F20 P2 Zr' _chemical_formula_weight 1326.74 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' B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 '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 orthorhombic _symmetry_space_group_name_H-M Pca21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y, z' '-x+1/2, y, z+1/2' _cell_length_a 19.0797(2) _cell_length_b 14.57420(10) _cell_length_c 39.3043(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 10929.40(18) _cell_formula_units_Z 8 _cell_measurement_temperature 223(2) _cell_measurement_reflns_used 24526 _cell_measurement_theta_min 4.08 _cell_measurement_theta_max 27.88 _exptl_crystal_description column _exptl_crystal_colour colourless _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.613 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5312 _exptl_absorpt_coefficient_mu 0.465 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.8431 _exptl_absorpt_correction_T_max 0.9335 _exptl_absorpt_process_details 'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 223(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'rotating anode Nonius FR591' _diffrn_radiation_monochromator 'Montel mirror' _diffrn_measurement_device_type 'Nonius KappaCCD APEXII' _diffrn_measurement_method '\w and \f scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 93031 _diffrn_reflns_av_R_equivalents 0.053 _diffrn_reflns_av_sigmaI/netI 0.0316 _diffrn_reflns_limit_h_min -25 _diffrn_reflns_limit_h_max 25 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -51 _diffrn_reflns_limit_l_max 51 _diffrn_reflns_theta_min 4.08 _diffrn_reflns_theta_max 27.87 _reflns_number_total 24883 _reflns_number_gt 21569 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Collect (Nonius B.V., 1998)' _computing_cell_refinement 'Collect (Nonius B.V., 1998)' _computing_data_reduction 'Denzo-SMN (Otwinowski & Minor, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'XP (BrukerAXS, 2000)' _computing_publication_material 'SHELXL-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. Tree dichloromethane molecule were found in the asymmetric unit. The carbon and chlorine atoms displayed irregular displacement ellipsoids, which were therefore constrained to be more regular using the program commands ISOR and SADI. ; _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^)+(0.0231P)^2^+15.0589P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.50(2) _refine_ls_number_reflns 24883 _refine_ls_number_parameters 1488 _refine_ls_number_restraints 44 _refine_ls_R_factor_all 0.0639 _refine_ls_R_factor_gt 0.0500 _refine_ls_wR_factor_ref 0.1046 _refine_ls_wR_factor_gt 0.0964 _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_restrained_S_all 1.094 _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 Zr1A Zr 0.921633(19) 0.11319(2) 0.911059(10) 0.03520(8) Uani 1 1 d . . . P2A P 1.02610(5) -0.09701(7) 0.94492(3) 0.0383(2) Uani 1 1 d . . . P1A P 0.95628(7) 0.20702(9) 0.85356(3) 0.0490(3) Uani 1 1 d . . . B1A B 0.6972(2) 0.5159(3) 0.95180(12) 0.0386(10) Uani 1 1 d . . . C1A C 0.9899(2) -0.0079(3) 0.92055(11) 0.0379(9) Uani 1 1 d . . . C2A C 1.0094(2) 0.0225(3) 0.89050(11) 0.0426(9) Uani 1 1 d . . . C10A C 0.8018(2) 0.0614(4) 0.92736(16) 0.0651(14) Uani 1 1 d . . . H10A H 0.7912 0.0641 0.9507 0.078 Uiso 1 1 calc R . . C11A C 0.7904(2) 0.1313(4) 0.90402(18) 0.0663(15) Uani 1 1 d . . . H11A H 0.7705 0.1891 0.9085 0.080 Uiso 1 1 calc R . . C12A C 0.8145(3) 0.0990(4) 0.87219(16) 0.0684(16) Uani 1 1 d . . . H12A H 0.8132 0.1317 0.8516 0.082 Uiso 1 1 calc R . . C13A C 0.8405(3) 0.0103(4) 0.87657(16) 0.0651(15) Uani 1 1 d . . . H13A H 0.8604 -0.0268 0.8596 0.078 Uiso 1 1 calc R . . C14A C 0.8315(3) -0.0135(3) 0.91063(17) 0.0614(13) Uani 1 1 d . . . H14A H 0.8434 -0.0701 0.9206 0.074 Uiso 1 1 calc R . . C15A C 0.9116(3) 0.1815(3) 0.96988(12) 0.0521(11) Uani 1 1 d . . . H15A H 0.8797 0.1539 0.9849 0.063 Uiso 1 1 calc R . . C16A C 0.9821(2) 0.1573(3) 0.96566(11) 0.0446(10) Uani 1 1 d . . . H16A H 1.0058 0.1109 0.9776 0.053 Uiso 1 1 calc R . . C17A C 1.0111(3) 0.2137(3) 0.94079(12) 0.0508(11) Uani 1 1 d . . . H17A H 1.0575 0.2118 0.9328 0.061 Uiso 1 1 calc R . . C18A C 0.9583(3) 0.2739(3) 0.92991(13) 0.0592(13) Uani 1 1 d . . . H18A H 0.9633 0.3200 0.9134 0.071 Uiso 1 1 calc R . . C19A C 0.8973(3) 0.2542(3) 0.94765(14) 0.0596(13) Uani 1 1 d . . . H19A H 0.8540 0.2842 0.9452 0.071 Uiso 1 1 calc R . . C21A C 1.0623(3) -0.0085(4) 0.86595(12) 0.0644(15) Uani 1 1 d . . . C22A C 1.1283(4) 0.0233(6) 0.86658(18) 0.101(3) Uani 1 1 d . . . H22A H 1.1417 0.0667 0.8830 0.121 Uiso 1 1 calc R . . H22B H 1.1612 0.0023 0.8506 0.121 Uiso 1 1 calc R . . C23 C 1.0376(5) -0.0772(5) 0.84004(16) 0.106(3) Uani 1 1 d . . . H23A H 1.0776 -0.1023 0.8280 0.159 Uiso 1 1 calc R . . H23B H 1.0066 -0.0472 0.8239 0.159 Uiso 1 1 calc R . . H23C H 1.0125 -0.1263 0.8514 0.159 Uiso 1 1 calc R . . C31A C 0.9035(3) 0.3083(4) 0.84333(15) 0.0730(16) Uani 1 1 d . . . H31A H 0.8574 0.2891 0.8358 0.109 Uiso 1 1 calc R . . H31B H 0.9262 0.3429 0.8254 0.109 Uiso 1 1 calc R . . H31C H 0.8990 0.3465 0.8634 0.109 Uiso 1 1 calc R . . C32A C 0.9541(4) 0.1433(4) 0.81366(13) 0.0767(17) Uani 1 1 d . . . H32A H 0.9613 0.1852 0.7948 0.115 Uiso 1 1 calc R . . H32B H 0.9090 0.1134 0.8112 0.115 Uiso 1 1 calc R . . H32C H 0.9910 0.0974 0.8137 0.115 Uiso 1 1 calc R . . C33A C 1.0448(3) 0.2533(4) 0.85252(15) 0.0691(15) Uani 1 1 d . . . H33A H 1.0528 0.2836 0.8309 0.104 Uiso 1 1 calc R . . H33B H 1.0783 0.2038 0.8553 0.104 Uiso 1 1 calc R . . H33C H 1.0506 0.2972 0.8709 0.104 Uiso 1 1 calc R . . C34A C 1.0690(3) -0.1853(3) 0.92026(12) 0.0562(12) Uani 1 1 d . . . H34A H 1.1052 -0.1578 0.9063 0.084 Uiso 1 1 calc R . . H34B H 1.0349 -0.2155 0.9058 0.084 Uiso 1 1 calc R . . H34C H 1.0900 -0.2299 0.9355 0.084 Uiso 1 1 calc R . . C41A C 0.9619(2) -0.1513(3) 0.97148(11) 0.0425(9) Uani 1 1 d . . . C42A C 0.9144(2) -0.0955(3) 0.98864(13) 0.0533(11) Uani 1 1 d . . . H42A H 0.9139 -0.0319 0.9846 0.064 Uiso 1 1 calc R . . C43A C 0.8679(3) -0.1336(4) 1.01164(16) 0.0693(15) Uani 1 1 d . . . H43A H 0.8364 -0.0959 1.0236 0.083 Uiso 1 1 calc R . . C44A C 0.8678(4) -0.2265(5) 1.01681(17) 0.0836(19) Uani 1 1 d . . . H44A H 0.8353 -0.2525 1.0319 0.100 Uiso 1 1 calc R . . C45A C 0.9145(4) -0.2820(4) 1.00025(18) 0.0820(18) Uani 1 1 d . . . H45A H 0.9146 -0.3456 1.0043 0.098 Uiso 1 1 calc R . . C46A C 0.9617(3) -0.2435(3) 0.97746(14) 0.0611(13) Uani 1 1 d . . . H46A H 0.9938 -0.2814 0.9660 0.073 Uiso 1 1 calc R . . C51A C 1.0907(2) -0.0496(3) 0.97353(11) 0.0413(9) Uani 1 1 d . . . C52A C 1.0960(3) -0.0817(4) 1.00673(12) 0.0626(14) Uani 1 1 d . . . H52A H 1.0660 -0.1285 1.0144 0.075 Uiso 1 1 calc R . . C53A C 1.1454(3) -0.0449(5) 1.02840(13) 0.082(2) Uani 1 1 d . . . H53A H 1.1497 -0.0670 1.0508 0.099 Uiso 1 1 calc R . . C54A C 1.1881(3) 0.0242(5) 1.01717(16) 0.0733(17) Uani 1 1 d . . . H54A H 1.2208 0.0502 1.0322 0.088 Uiso 1 1 calc R . . C55A C 1.1842(3) 0.0564(4) 0.98422(16) 0.0652(14) Uani 1 1 d . . . H55A H 1.2145 0.1030 0.9767 0.078 Uiso 1 1 calc R . . C56A C 1.1349(2) 0.0191(3) 0.96257(14) 0.0543(12) Uani 1 1 d . . . H56A H 1.1315 0.0407 0.9401 0.065 Uiso 1 1 calc R . . C61A C 0.7548(2) 0.5855(3) 0.93449(11) 0.0408(9) Uani 1 1 d . . . C62A C 0.7327(2) 0.6618(3) 0.91560(12) 0.0465(10) Uani 1 1 d . . . F62A F 0.66325(13) 0.67929(17) 0.91312(8) 0.0551(6) Uani 1 1 d . . . C63A C 0.7768(3) 0.7229(3) 0.89956(13) 0.0531(11) Uani 1 1 d . . . F63A F 0.75065(18) 0.7950(2) 0.88272(9) 0.0747(9) Uani 1 1 d . . . C64A C 0.8481(3) 0.7080(3) 0.90058(13) 0.0572(12) Uani 1 1 d . . . F64A F 0.89213(18) 0.7661(2) 0.88468(9) 0.0788(10) Uani 1 1 d . . . C65A C 0.8734(2) 0.6326(3) 0.91722(13) 0.0514(11) Uani 1 1 d . . . F65A F 0.94215(14) 0.6163(2) 0.91810(8) 0.0676(8) Uani 1 1 d . . . C66A C 0.8271(2) 0.5733(3) 0.93353(11) 0.0441(9) Uani 1 1 d . . . F66A F 0.85741(13) 0.50212(19) 0.94971(7) 0.0543(6) Uani 1 1 d . . . C71A C 0.7330(2) 0.4465(3) 0.98050(11) 0.0409(9) Uani 1 1 d . . . C72A C 0.7710(2) 0.4852(3) 1.00713(11) 0.0439(9) Uani 1 1 d . . . F72A F 0.78153(14) 0.57718(18) 1.00751(7) 0.0524(6) Uani 1 1 d . . . C73A C 0.8008(2) 0.4363(3) 1.03335(11) 0.0490(10) Uani 1 1 d . . . F73A F 0.83720(16) 0.4806(2) 1.05786(7) 0.0685(8) Uani 1 1 d . . . C74A C 0.7921(3) 0.3440(4) 1.03471(12) 0.0579(13) Uani 1 1 d . . . F74A F 0.8202(2) 0.2948(3) 1.06040(8) 0.0854(11) Uani 1 1 d . . . C75A C 0.7546(3) 0.3010(3) 1.00978(13) 0.0563(12) Uani 1 1 d . . . F75A F 0.7464(2) 0.2099(2) 1.01010(9) 0.0833(10) Uani 1 1 d . . . C76A C 0.7255(2) 0.3528(3) 0.98385(12) 0.0491(10) Uani 1 1 d . . . F76A F 0.68828(16) 0.30344(18) 0.96051(8) 0.0631(8) Uani 1 1 d . . . C81A C 0.6360(2) 0.5675(3) 0.97497(11) 0.0407(9) Uani 1 1 d . . . C82A C 0.6370(2) 0.6559(3) 0.98762(11) 0.0428(9) Uani 1 1 d . . . F82A F 0.69141(13) 0.71306(16) 0.98127(7) 0.0507(6) Uani 1 1 d . . . C83A C 0.5855(2) 0.6942(3) 1.00816(11) 0.0454(10) Uani 1 1 d . . . F83A F 0.59136(15) 0.78033(18) 1.01978(7) 0.0569(7) Uani 1 1 d . . . C84A C 0.5284(2) 0.6425(4) 1.01686(11) 0.0513(11) Uani 1 1 d . . . F84A F 0.47697(15) 0.6782(2) 1.03641(7) 0.0694(8) Uani 1 1 d . . . C85A C 0.5238(2) 0.5536(4) 1.00539(12) 0.0536(11) Uani 1 1 d . . . F85A F 0.46862(15) 0.5016(2) 1.01396(8) 0.0753(9) Uani 1 1 d . . . C86A C 0.5775(2) 0.5188(3) 0.98564(12) 0.0471(10) Uani 1 1 d . . . F86A F 0.57011(14) 0.42957(19) 0.97592(8) 0.0585(7) Uani 1 1 d . . . C91A C 0.6634(2) 0.4632(3) 0.91808(10) 0.0410(9) Uani 1 1 d . . . C92A C 0.7032(2) 0.4009(3) 0.89997(11) 0.0473(10) Uani 1 1 d . . . F92A F 0.76979(13) 0.38171(17) 0.91025(8) 0.0554(6) Uani 1 1 d . . . C93A C 0.6806(3) 0.3552(3) 0.87104(12) 0.0558(12) Uani 1 1 d . . . F93A F 0.72317(19) 0.2952(2) 0.85492(8) 0.0764(9) Uani 1 1 d . . . C94A C 0.6163(3) 0.3740(4) 0.85829(12) 0.0579(12) Uani 1 1 d . . . F94A F 0.59364(19) 0.3310(3) 0.82981(8) 0.0834(10) Uani 1 1 d . . . C95A C 0.5753(3) 0.4388(4) 0.87363(13) 0.0561(12) Uani 1 1 d . . . F95A F 0.51248(16) 0.4607(3) 0.86047(8) 0.0768(9) Uani 1 1 d . . . C96A C 0.5987(2) 0.4808(3) 0.90302(11) 0.0451(10) Uani 1 1 d . . . F96A F 0.55452(13) 0.54368(19) 0.91636(7) 0.0566(7) Uani 1 1 d . . . Zr1B Zr 0.794954(17) 0.62242(2) 0.670712(9) 0.03116(7) Uani 1 1 d . . . P2B P 0.90767(6) 0.40989(7) 0.69320(3) 0.0383(2) Uani 1 1 d . . . P1B P 0.81552(6) 0.72428(8) 0.61398(3) 0.0400(2) Uani 1 1 d . . . B1B B 0.0738(2) -0.0170(3) 0.70458(12) 0.0346(9) Uani 1 1 d . . . C1B C 0.86486(19) 0.4990(2) 0.67206(11) 0.0352(7) Uani 1 1 d . . . C2B C 0.8736(2) 0.5328(3) 0.64133(10) 0.0389(9) Uani 1 1 d . . . C10B C 0.8644(2) 0.6576(3) 0.72395(11) 0.0448(10) Uani 1 1 d . . . H10B H 0.8874 0.6085 0.7347 0.054 Uiso 1 1 calc R . . C11B C 0.8923(2) 0.7136(3) 0.69829(11) 0.0463(10) Uani 1 1 d . . . H11B H 0.9372 0.7082 0.6886 0.056 Uiso 1 1 calc R . . C12B C 0.8419(3) 0.7784(3) 0.68963(11) 0.0475(10) Uani 1 1 d . . . H12B H 0.8474 0.8251 0.6733 0.057 Uiso 1 1 calc R . . C13B C 0.7824(2) 0.7630(3) 0.70900(11) 0.0460(10) Uani 1 1 d . . . H13B H 0.7404 0.7966 0.7078 0.055 Uiso 1 1 calc R . . C14B C 0.7957(2) 0.6880(3) 0.73076(11) 0.0456(10) Uani 1 1 d . . . H14B H 0.7646 0.6629 0.7468 0.055 Uiso 1 1 calc R . . C15B C 0.7054(2) 0.4951(3) 0.67289(13) 0.0474(9) Uani 1 1 d . . . H15B H 0.7203 0.4368 0.6801 0.057 Uiso 1 1 calc R . . C16B C 0.6809(2) 0.5657(3) 0.69374(13) 0.0522(11) Uani 1 1 d . . . H16B H 0.6769 0.5636 0.7176 0.063 Uiso 1 1 calc R . . C17B C 0.6632(2) 0.6401(3) 0.67300(17) 0.0594(13) Uani 1 1 d . . . H17B H 0.6450 0.6966 0.6804 0.071 Uiso 1 1 calc R . . C18B C 0.6772(2) 0.6160(4) 0.63960(15) 0.0579(13) Uani 1 1 d . . . H18B H 0.6700 0.6533 0.6204 0.070 Uiso 1 1 calc R . . C19B C 0.7039(2) 0.5266(3) 0.63941(13) 0.0516(11) Uani 1 1 d . . . H19B H 0.7182 0.4936 0.6201 0.062 Uiso 1 1 calc R . . C21B C 0.9149(3) 0.5027(3) 0.61188(11) 0.0500(11) Uani 1 1 d . . . C22B C 0.9794(3) 0.5303(4) 0.60542(15) 0.0692(15) Uani 1 1 d . . . H22C H 1.0017 0.5718 0.6202 0.083 Uiso 1 1 calc R . . H22D H 1.0030 0.5084 0.5861 0.083 Uiso 1 1 calc R . . C23B C 0.8780(3) 0.4364(4) 0.58854(13) 0.0712(16) Uani 1 1 d . . . H23D H 0.9091 0.4194 0.5701 0.107 Uiso 1 1 calc R . . H23E H 0.8363 0.4653 0.5793 0.107 Uiso 1 1 calc R . . H23F H 0.8647 0.3820 0.6012 0.107 Uiso 1 1 calc R . . C31B C 0.7675(3) 0.8321(3) 0.60932(14) 0.0598(13) Uani 1 1 d . . . H31D H 0.7178 0.8193 0.6070 0.090 Uiso 1 1 calc R . . H31E H 0.7840 0.8643 0.5893 0.090 Uiso 1 1 calc R . . H31F H 0.7751 0.8700 0.6293 0.090 Uiso 1 1 calc R . . C32B C 0.9059(2) 0.7617(3) 0.60721(12) 0.0527(11) Uani 1 1 d . . . H32D H 0.9091 0.7943 0.5857 0.079 Uiso 1 1 calc R . . H32E H 0.9365 0.7087 0.6067 0.079 Uiso 1 1 calc R . . H32F H 0.9199 0.8022 0.6256 0.079 Uiso 1 1 calc R . . C33B C 0.7958(3) 0.6676(4) 0.57388(11) 0.0549(11) Uani 1 1 d . . . H33D H 0.7979 0.7120 0.5555 0.082 Uiso 1 1 calc R . . H33E H 0.7492 0.6413 0.5749 0.082 Uiso 1 1 calc R . . H33F H 0.8299 0.6194 0.5698 0.082 Uiso 1 1 calc R . . C34B C 0.9502(3) 0.3290(3) 0.66547(13) 0.0556(12) Uani 1 1 d . . . H34D H 0.9805 0.3617 0.6498 0.083 Uiso 1 1 calc R . . H34E H 0.9151 0.2952 0.6528 0.083 Uiso 1 1 calc R . . H34F H 0.9779 0.2866 0.6789 0.083 Uiso 1 1 calc R . . C41B C 0.8494(2) 0.3483(3) 0.72075(10) 0.0390(9) Uani 1 1 d . . . C42B C 0.8022(2) 0.3977(3) 0.74095(12) 0.0515(11) Uani 1 1 d . . . H42B H 0.8006 0.4621 0.7395 0.062 Uiso 1 1 calc R . . C43B C 0.7582(3) 0.3520(4) 0.76293(14) 0.0592(12) Uani 1 1 d . . . H43B H 0.7268 0.3852 0.7766 0.071 Uiso 1 1 calc R . . C44B C 0.7602(3) 0.2576(4) 0.76490(13) 0.0608(13) Uani 1 1 d . . . H44B H 0.7292 0.2266 0.7796 0.073 Uiso 1 1 calc R . . C45B C 0.8067(3) 0.2088(3) 0.74572(15) 0.0642(14) Uani 1 1 d . . . H45B H 0.8081 0.1445 0.7473 0.077 Uiso 1 1 calc R . . C46B C 0.8517(3) 0.2544(3) 0.72399(13) 0.0537(11) Uani 1 1 d . . . H46B H 0.8844 0.2207 0.7112 0.064 Uiso 1 1 calc R . . C51B C 0.9741(2) 0.4628(3) 0.71940(11) 0.0437(9) Uani 1 1 d . . . C52B C 0.9803(3) 0.4420(4) 0.75346(13) 0.0589(12) Uani 1 1 d . . . H52B H 0.9528 0.3955 0.7632 0.071 Uiso 1 1 calc R . . C53B C 1.0279(3) 0.4909(4) 0.77320(15) 0.0735(16) Uani 1 1 d . . . H53B H 1.0323 0.4776 0.7965 0.088 Uiso 1 1 calc R . . C54B C 1.0681(3) 0.5574(4) 0.75910(17) 0.0699(16) Uani 1 1 d . . . H54B H 1.0987 0.5916 0.7729 0.084 Uiso 1 1 calc R . . C55B C 1.0644(3) 0.5755(4) 0.72488(16) 0.0633(14) Uani 1 1 d . . . H55B H 1.0943 0.6196 0.7152 0.076 Uiso 1 1 calc R . . C56B C 1.0167(2) 0.5290(3) 0.70463(14) 0.0514(11) Uani 1 1 d . . . H56B H 1.0134 0.5420 0.6813 0.062 Uiso 1 1 calc R . . C61B C 0.0151(2) -0.0698(2) 0.72884(10) 0.0351(8) Uani 1 1 d . . . C62B C -0.0456(2) -0.0241(3) 0.73839(10) 0.0372(8) Uani 1 1 d . . . F62B F -0.05798(13) 0.06136(16) 0.72636(7) 0.0506(6) Uani 1 1 d . . . C63B C -0.0961(2) -0.0599(3) 0.75972(12) 0.0457(10) Uani 1 1 d . . . F63B F -0.15430(14) -0.0106(2) 0.76662(8) 0.0672(8) Uani 1 1 d . . . C64B C -0.0867(2) -0.1450(3) 0.77403(11) 0.0442(10) Uani 1 1 d . . . F64B F -0.13475(16) -0.1793(2) 0.79531(8) 0.0651(8) Uani 1 1 d . . . C65B C -0.0265(2) -0.1922(3) 0.76657(11) 0.0410(9) Uani 1 1 d . . . F65B F -0.01584(15) -0.27369(17) 0.78101(7) 0.0560(7) Uani 1 1 d . . . C66B C 0.0222(2) -0.1543(3) 0.74479(10) 0.0381(8) Uani 1 1 d . . . F66B F 0.07967(13) -0.20726(16) 0.73919(7) 0.0501(6) Uani 1 1 d . . . C71B C 0.1311(2) -0.0870(3) 0.68681(10) 0.0374(8) Uani 1 1 d . . . C72B C 0.2030(2) -0.0728(3) 0.68367(11) 0.0430(9) Uani 1 1 d . . . F72B F 0.23371(13) 0.00230(18) 0.69706(7) 0.0538(6) Uani 1 1 d . . . C73B C 0.2483(2) -0.1327(3) 0.66769(14) 0.0528(11) Uani 1 1 d . . . F73B F 0.31752(14) -0.1138(2) 0.66646(9) 0.0708(8) Uani 1 1 d . . . C74B C 0.2234(3) -0.2115(3) 0.65309(13) 0.0542(12) Uani 1 1 d . . . F74B F 0.26699(17) -0.2698(2) 0.63741(9) 0.0807(10) Uani 1 1 d . . . C75B C 0.1526(3) -0.2287(3) 0.65435(12) 0.0491(10) Uani 1 1 d . . . F75B F 0.12608(17) -0.30429(19) 0.63927(8) 0.0690(8) Uani 1 1 d . . . C76B C 0.1090(2) -0.1666(3) 0.67017(12) 0.0425(9) Uani 1 1 d . . . F76B F 0.03967(12) -0.18746(16) 0.66966(7) 0.0519(6) Uani 1 1 d . . . C81B C 0.03783(18) 0.0331(2) 0.67064(11) 0.0358(7) Uani 1 1 d . . . C82B C -0.0257(2) 0.0108(3) 0.65568(11) 0.0403(9) Uani 1 1 d . . . F82B F -0.06758(12) -0.05469(17) 0.66918(7) 0.0503(6) Uani 1 1 d . . . C83B C -0.0519(2) 0.0503(3) 0.62646(12) 0.0445(10) Uani 1 1 d . . . F83B F -0.11310(14) 0.0233(2) 0.61324(7) 0.0599(7) Uani 1 1 d . . . C84B C -0.0139(2) 0.1188(3) 0.61080(11) 0.0467(10) Uani 1 1 d . . . F84B F -0.03855(17) 0.1596(2) 0.58243(7) 0.0685(8) Uani 1 1 d . . . C85B C 0.0498(2) 0.1429(3) 0.62389(11) 0.0438(9) Uani 1 1 d . . . F85B F 0.08799(17) 0.2080(2) 0.60793(8) 0.0675(8) Uani 1 1 d . . . C86B C 0.0745(2) 0.0990(3) 0.65248(11) 0.0398(9) Uani 1 1 d . . . F86B F 0.13913(12) 0.12502(18) 0.66335(6) 0.0498(6) Uani 1 1 d . . . C91B C 0.1095(2) 0.0557(3) 0.73207(10) 0.0356(8) Uani 1 1 d . . . C92B C 0.0949(2) 0.1474(3) 0.73573(10) 0.0361(8) Uani 1 1 d . . . F92B F 0.04946(13) 0.19088(16) 0.71447(6) 0.0481(6) Uani 1 1 d . . . C93B C 0.1239(2) 0.2036(3) 0.76043(11) 0.0421(9) Uani 1 1 d . . . F93B F 0.10707(17) 0.29292(17) 0.76184(8) 0.0639(8) Uani 1 1 d . . . C94B C 0.1704(2) 0.1670(3) 0.78332(11) 0.0460(10) Uani 1 1 d . . . F94B F 0.19909(16) 0.2204(2) 0.80739(7) 0.0666(8) Uani 1 1 d . . . C95B C 0.1862(2) 0.0757(3) 0.78159(10) 0.0427(9) Uani 1 1 d . . . F95B F 0.23075(13) 0.0379(2) 0.80398(6) 0.0561(7) Uani 1 1 d . . . C96B C 0.1546(2) 0.0230(3) 0.75690(10) 0.0388(9) Uani 1 1 d . . . F96B F 0.17171(13) -0.06748(17) 0.75735(7) 0.0515(6) Uani 1 1 d . . . C101 C 0.0851(3) 0.8901(5) 0.5810(2) 0.111(3) Uani 1 1 d DU . . H101 H 0.0953 0.8283 0.5725 0.134 Uiso 1 1 calc R . . H102 H 0.0647 0.8833 0.6037 0.134 Uiso 1 1 calc R . . Cl11 Cl 0.02290(11) 0.93788(12) 0.55508(4) 0.0919(5) Uani 1 1 d DU . . Cl12 Cl 0.16305(13) 0.94728(17) 0.58511(7) 0.1228(8) Uani 1 1 d DU . . C201 C 0.2859(3) 0.4625(8) 0.8354(2) 0.168(4) Uani 1 1 d DU . . H201 H 0.2889 0.5287 0.8395 0.201 Uiso 1 1 calc R . . H202 H 0.2839 0.4325 0.8577 0.201 Uiso 1 1 calc R . . Cl21 Cl 0.20675(11) 0.44178(13) 0.81505(8) 0.1216(8) Uani 1 1 d DU . . Cl22 Cl 0.35900(14) 0.4309(3) 0.81707(8) 0.1524(10) Uani 1 1 d DU . . 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 Zr1A 0.03169(17) 0.03789(18) 0.03602(18) 0.00134(17) -0.00186(16) -0.00264(15) P2A 0.0343(5) 0.0421(5) 0.0386(5) -0.0022(4) -0.0010(4) 0.0047(4) P1A 0.0510(7) 0.0578(7) 0.0380(6) 0.0085(5) -0.0021(5) -0.0049(5) B1A 0.037(2) 0.040(2) 0.040(2) -0.0004(19) -0.0030(19) -0.0019(18) C1A 0.033(2) 0.040(2) 0.041(2) -0.0049(16) -0.0012(16) 0.0024(16) C2A 0.040(2) 0.053(2) 0.035(2) -0.0053(18) -0.0016(17) 0.0014(19) C10A 0.037(2) 0.076(4) 0.082(4) 0.001(3) 0.008(2) -0.018(2) C11A 0.032(2) 0.060(3) 0.106(5) 0.009(3) -0.007(3) -0.002(2) C12A 0.046(3) 0.081(4) 0.078(4) 0.018(3) -0.028(3) -0.015(3) C13A 0.047(3) 0.076(4) 0.073(4) -0.014(3) -0.020(3) -0.011(3) C14A 0.047(3) 0.052(3) 0.084(4) 0.011(3) -0.016(3) -0.018(2) C15A 0.057(3) 0.056(3) 0.043(2) -0.004(2) 0.007(2) 0.002(2) C16A 0.051(2) 0.046(2) 0.037(2) -0.0059(18) -0.0077(18) -0.0004(19) C17A 0.052(3) 0.050(3) 0.050(3) -0.010(2) 0.000(2) -0.017(2) C18A 0.094(4) 0.038(2) 0.045(3) 0.001(2) -0.010(3) -0.010(2) C19A 0.068(3) 0.051(3) 0.060(3) -0.011(2) -0.004(3) 0.018(2) C21A 0.070(3) 0.089(4) 0.034(2) 0.005(2) 0.012(2) 0.029(3) C22A 0.072(4) 0.151(7) 0.080(5) 0.039(4) 0.043(4) 0.031(4) C23 0.167(8) 0.106(5) 0.045(3) -0.019(3) 0.003(4) 0.047(5) C31A 0.078(4) 0.076(4) 0.065(3) 0.028(3) -0.005(3) 0.001(3) C32A 0.107(5) 0.084(4) 0.040(3) -0.003(3) -0.008(3) -0.002(4) C33A 0.057(3) 0.093(4) 0.057(3) 0.017(3) 0.008(3) -0.013(3) C34A 0.060(3) 0.060(3) 0.049(3) -0.013(2) -0.002(2) 0.020(2) C41A 0.040(2) 0.043(2) 0.045(2) 0.0028(18) -0.0059(18) -0.0017(17) C42A 0.044(2) 0.048(2) 0.068(3) 0.004(2) 0.013(2) 0.005(2) C43A 0.047(3) 0.080(4) 0.081(4) 0.005(3) 0.021(3) -0.002(3) C44A 0.083(4) 0.083(4) 0.085(5) 0.014(4) 0.017(4) -0.034(4) C45A 0.104(5) 0.049(3) 0.092(5) 0.009(3) 0.013(4) -0.016(3) C46A 0.071(3) 0.046(3) 0.067(3) 0.000(2) 0.002(3) -0.002(2) C51A 0.035(2) 0.052(2) 0.037(2) -0.0053(18) 0.0044(16) 0.0064(17) C52A 0.054(3) 0.091(4) 0.043(3) 0.002(3) -0.001(2) -0.015(3) C53A 0.063(3) 0.151(6) 0.033(3) -0.007(3) -0.002(2) -0.019(4) C54A 0.047(3) 0.106(5) 0.067(4) -0.038(3) -0.005(3) -0.004(3) C55A 0.043(3) 0.063(3) 0.090(4) -0.014(3) 0.002(3) -0.008(2) C56A 0.042(3) 0.060(3) 0.060(3) 0.004(2) -0.001(2) -0.002(2) C61A 0.041(2) 0.041(2) 0.041(2) -0.0033(17) -0.0011(17) -0.0013(17) C62A 0.043(2) 0.046(2) 0.050(3) 0.002(2) 0.000(2) -0.0006(18) F62A 0.0454(14) 0.0563(15) 0.0634(17) 0.0137(14) -0.0042(13) 0.0092(11) C63A 0.057(3) 0.045(2) 0.058(3) 0.009(2) 0.001(2) -0.006(2) F63A 0.086(2) 0.0603(18) 0.078(2) 0.0265(16) -0.0014(17) -0.0053(16) C64A 0.055(3) 0.059(3) 0.058(3) 0.005(2) 0.010(2) -0.017(2) F64A 0.076(2) 0.077(2) 0.083(2) 0.0101(17) 0.0210(18) -0.0283(17) C65A 0.041(2) 0.060(3) 0.054(3) -0.008(2) 0.010(2) -0.006(2) F65A 0.0389(14) 0.090(2) 0.074(2) -0.0119(16) 0.0147(14) -0.0035(14) C66A 0.041(2) 0.047(2) 0.044(2) -0.0071(19) 0.0010(18) 0.0017(18) F66A 0.0410(14) 0.0616(16) 0.0604(16) 0.0069(13) 0.0024(12) 0.0112(12) C71A 0.038(2) 0.046(2) 0.038(2) 0.0022(17) 0.0011(17) 0.0009(17) C72A 0.041(2) 0.050(2) 0.041(2) -0.0014(19) 0.0025(18) -0.0002(18) F72A 0.0532(15) 0.0552(16) 0.0488(15) -0.0098(12) -0.0016(12) -0.0033(12) C73A 0.043(2) 0.067(3) 0.037(2) -0.003(2) -0.0003(18) 0.008(2) F73A 0.0594(17) 0.105(2) 0.0406(15) -0.0088(15) -0.0138(13) 0.0060(16) C74A 0.055(3) 0.076(3) 0.042(3) 0.017(2) 0.002(2) 0.018(2) F74A 0.093(2) 0.104(3) 0.059(2) 0.0327(18) -0.0120(18) 0.025(2) C75A 0.061(3) 0.048(3) 0.060(3) 0.016(2) 0.000(2) 0.001(2) F75A 0.106(3) 0.0503(17) 0.093(2) 0.0284(17) -0.007(2) -0.0029(17) C76A 0.049(3) 0.047(2) 0.052(3) 0.003(2) -0.004(2) -0.0044(19) F76A 0.078(2) 0.0451(14) 0.0664(18) 0.0061(13) -0.0163(15) -0.0145(14) C81A 0.038(2) 0.045(2) 0.039(2) 0.0022(17) -0.0007(17) 0.0010(17) C82A 0.042(2) 0.048(2) 0.039(2) 0.0077(18) -0.0020(17) 0.0044(18) F82A 0.0522(15) 0.0429(13) 0.0569(16) -0.0048(11) 0.0055(12) -0.0029(11) C83A 0.049(2) 0.051(2) 0.036(2) 0.0000(18) -0.0042(18) 0.013(2) F83A 0.0699(18) 0.0543(15) 0.0466(15) -0.0062(12) -0.0007(13) 0.0181(13) C84A 0.044(2) 0.075(3) 0.035(2) 0.006(2) 0.0038(19) 0.014(2) F84A 0.0595(18) 0.096(2) 0.0527(17) 0.0000(15) 0.0157(14) 0.0189(16) C85A 0.041(2) 0.075(3) 0.045(3) 0.009(2) 0.004(2) -0.007(2) F85A 0.0514(17) 0.099(2) 0.075(2) 0.0063(18) 0.0184(15) -0.0165(16) C86A 0.044(2) 0.050(2) 0.047(2) 0.0022(19) -0.0047(19) -0.0047(19) F86A 0.0541(16) 0.0563(16) 0.0652(18) 0.0012(13) 0.0058(13) -0.0135(12) C91A 0.043(2) 0.039(2) 0.041(2) 0.0036(17) -0.0056(17) -0.0009(17) C92A 0.052(3) 0.044(2) 0.045(2) 0.0041(18) -0.0074(19) 0.002(2) F92A 0.0537(15) 0.0559(14) 0.0567(15) -0.0062(13) -0.0101(13) 0.0172(12) C93A 0.074(3) 0.054(3) 0.039(2) -0.003(2) -0.009(2) 0.002(2) F93A 0.105(3) 0.0685(19) 0.0551(18) -0.0166(15) -0.0057(17) 0.0177(18) C94A 0.073(3) 0.064(3) 0.037(2) 0.004(2) -0.013(2) -0.014(3) F94A 0.108(3) 0.098(2) 0.0443(16) -0.0093(16) -0.0268(17) -0.014(2) C95A 0.051(3) 0.070(3) 0.047(3) 0.013(2) -0.014(2) -0.007(2) F95A 0.0599(18) 0.118(3) 0.0527(18) 0.0134(17) -0.0237(14) -0.0045(18) C96A 0.047(2) 0.049(2) 0.040(2) 0.0082(18) -0.0060(18) 0.0007(19) F96A 0.0409(13) 0.0710(17) 0.0580(17) 0.0061(14) -0.0075(12) 0.0100(12) Zr1B 0.03014(16) 0.03127(15) 0.03206(16) 0.00237(15) 0.00273(15) -0.00164(13) P2B 0.0407(6) 0.0365(5) 0.0376(5) -0.0016(4) -0.0022(4) 0.0062(4) P1B 0.0377(5) 0.0463(6) 0.0362(5) 0.0078(4) 0.0015(4) -0.0027(5) B1B 0.031(2) 0.030(2) 0.042(2) -0.0012(17) 0.0052(18) -0.0015(17) C1B 0.0334(18) 0.0339(18) 0.0383(19) -0.0013(17) -0.0014(18) -0.0001(14) C2B 0.038(2) 0.041(2) 0.038(2) -0.0016(17) 0.0014(17) 0.0018(16) C10B 0.052(3) 0.041(2) 0.042(2) -0.0050(18) -0.0060(19) 0.0018(19) C11B 0.041(2) 0.050(2) 0.048(2) -0.013(2) 0.0045(19) -0.0090(19) C12B 0.069(3) 0.036(2) 0.038(2) 0.0009(17) 0.000(2) -0.016(2) C13B 0.052(3) 0.038(2) 0.048(2) -0.0041(18) 0.002(2) 0.0072(19) C14B 0.054(3) 0.048(2) 0.035(2) -0.0028(18) 0.0103(19) -0.003(2) C15B 0.043(2) 0.042(2) 0.057(3) -0.001(2) -0.001(2) -0.0138(18) C16B 0.045(2) 0.060(3) 0.052(3) 0.000(2) 0.014(2) -0.019(2) C17B 0.030(2) 0.052(3) 0.096(4) -0.004(3) 0.012(3) -0.0030(18) C18B 0.034(2) 0.061(3) 0.079(4) 0.017(3) -0.011(2) -0.004(2) C19B 0.039(2) 0.062(3) 0.054(3) -0.008(2) -0.005(2) -0.012(2) C21B 0.061(3) 0.053(3) 0.036(2) 0.0040(19) 0.010(2) 0.016(2) C22B 0.065(3) 0.085(4) 0.058(3) 0.005(3) 0.022(3) 0.016(3) C23B 0.104(5) 0.064(3) 0.046(3) -0.012(2) 0.004(3) 0.007(3) C31B 0.055(3) 0.064(3) 0.060(3) 0.022(2) 0.002(2) 0.008(2) C32B 0.047(3) 0.064(3) 0.047(3) 0.005(2) 0.004(2) -0.011(2) C33B 0.061(3) 0.067(3) 0.037(2) 0.006(2) -0.004(2) -0.011(2) C34B 0.058(3) 0.055(3) 0.054(3) -0.008(2) 0.001(2) 0.021(2) C41B 0.046(2) 0.0346(19) 0.036(2) 0.0031(16) -0.0062(17) 0.0030(17) C42B 0.056(3) 0.046(2) 0.053(3) 0.003(2) 0.006(2) 0.008(2) C43B 0.058(3) 0.062(3) 0.058(3) -0.002(2) 0.004(2) -0.003(2) C44B 0.066(3) 0.061(3) 0.055(3) 0.015(2) -0.003(3) -0.020(3) C45B 0.075(4) 0.042(3) 0.075(4) 0.011(2) -0.013(3) -0.006(2) C46B 0.062(3) 0.041(2) 0.058(3) -0.003(2) -0.006(2) 0.002(2) C51B 0.038(2) 0.046(2) 0.047(2) -0.0060(19) -0.0051(18) 0.0082(18) C52B 0.055(3) 0.069(3) 0.052(3) -0.004(2) -0.010(2) 0.001(2) C53B 0.073(4) 0.095(4) 0.053(3) -0.019(3) -0.018(3) 0.009(3) C54B 0.049(3) 0.074(4) 0.087(4) -0.041(3) -0.012(3) 0.011(3) C55B 0.040(3) 0.058(3) 0.092(4) -0.023(3) 0.009(3) 0.004(2) C56B 0.036(2) 0.054(3) 0.064(3) -0.004(2) 0.006(2) 0.007(2) C61B 0.036(2) 0.0299(18) 0.039(2) -0.0011(15) 0.0024(16) -0.0012(15) C62B 0.040(2) 0.0332(19) 0.039(2) 0.0039(16) 0.0014(17) 0.0004(16) F62B 0.0450(14) 0.0398(13) 0.0671(17) 0.0088(12) 0.0174(12) 0.0102(10) C63B 0.038(2) 0.050(2) 0.049(2) -0.0061(19) 0.0135(18) 0.0008(18) F63B 0.0496(15) 0.0632(17) 0.089(2) 0.0120(15) 0.0351(15) 0.0120(13) C64B 0.044(2) 0.048(2) 0.041(2) 0.0025(18) 0.0094(18) -0.0079(18) F64B 0.0673(18) 0.0677(18) 0.0603(17) 0.0121(14) 0.0301(14) -0.0067(14) C65B 0.050(2) 0.0335(19) 0.039(2) 0.0034(16) -0.0019(18) -0.0043(17) F65B 0.0694(18) 0.0449(14) 0.0536(15) 0.0180(12) 0.0061(13) 0.0006(12) C66B 0.036(2) 0.037(2) 0.041(2) -0.0005(16) 0.0016(17) 0.0010(16) F66B 0.0486(14) 0.0388(12) 0.0629(16) 0.0094(11) 0.0105(12) 0.0120(11) C71B 0.035(2) 0.040(2) 0.038(2) -0.0010(16) 0.0058(16) 0.0029(16) C72B 0.037(2) 0.043(2) 0.049(2) 0.0028(18) 0.0044(18) -0.0012(17) F72B 0.0373(13) 0.0607(16) 0.0634(17) -0.0033(13) 0.0100(12) -0.0081(12) C73B 0.038(2) 0.065(3) 0.056(3) 0.009(2) 0.013(2) 0.010(2) F73B 0.0399(14) 0.095(2) 0.077(2) 0.0074(18) 0.0189(15) 0.0125(14) C74B 0.054(3) 0.055(3) 0.054(3) 0.002(2) 0.015(2) 0.019(2) F74B 0.076(2) 0.084(2) 0.082(2) -0.0140(18) 0.0237(18) 0.0353(18) C75B 0.062(3) 0.042(2) 0.043(2) -0.0050(19) 0.009(2) 0.011(2) F75B 0.086(2) 0.0480(16) 0.073(2) -0.0192(14) 0.0076(17) 0.0057(15) C76B 0.040(2) 0.042(2) 0.046(2) -0.001(2) 0.005(2) 0.0024(16) F76B 0.0464(13) 0.0482(13) 0.0613(16) -0.0131(13) 0.0077(13) -0.0061(10) C81B 0.0305(17) 0.0357(17) 0.041(2) -0.0028(18) 0.0026(17) -0.0024(14) C82B 0.039(2) 0.036(2) 0.046(2) -0.0018(17) 0.0019(18) -0.0037(16) F82B 0.0439(13) 0.0534(14) 0.0536(14) 0.0014(13) -0.0023(12) -0.0188(10) C83B 0.039(2) 0.047(2) 0.047(2) -0.0061(19) -0.0050(19) -0.0078(18) F83B 0.0503(15) 0.0793(19) 0.0501(16) -0.0016(14) -0.0151(13) -0.0152(14) C84B 0.056(3) 0.045(2) 0.039(2) 0.0026(19) -0.0080(19) -0.001(2) F84B 0.078(2) 0.079(2) 0.0492(17) 0.0169(15) -0.0169(14) -0.0100(17) C85B 0.046(2) 0.041(2) 0.045(2) 0.0044(18) 0.0038(19) -0.0079(18) F85B 0.076(2) 0.0697(18) 0.0567(17) 0.0225(15) -0.0074(15) -0.0268(15) C86B 0.036(2) 0.042(2) 0.041(2) -0.0052(17) 0.0012(17) -0.0049(17) F86B 0.0403(12) 0.0612(15) 0.0479(15) 0.0075(12) -0.0045(10) -0.0170(11) C91B 0.0324(19) 0.0360(19) 0.038(2) 0.0044(16) 0.0066(16) -0.0008(15) C92B 0.0346(19) 0.037(2) 0.037(2) 0.0014(16) 0.0016(16) -0.0016(15) F92B 0.0553(15) 0.0388(13) 0.0503(15) 0.0011(11) -0.0077(12) 0.0068(11) C93B 0.044(2) 0.036(2) 0.046(2) -0.0059(17) 0.0070(18) -0.0046(17) F93B 0.086(2) 0.0376(14) 0.0677(18) -0.0135(12) -0.0033(16) 0.0021(14) C94B 0.044(2) 0.053(3) 0.040(2) -0.0128(19) 0.0071(19) -0.009(2) F94B 0.0691(19) 0.077(2) 0.0533(17) -0.0201(15) -0.0040(14) -0.0142(15) C95B 0.032(2) 0.066(3) 0.0301(19) 0.0013(18) 0.0039(16) -0.0019(18) F95B 0.0413(14) 0.087(2) 0.0397(14) 0.0069(13) -0.0019(11) 0.0061(13) C96B 0.037(2) 0.040(2) 0.040(2) 0.0018(16) 0.0090(17) 0.0031(17) F96B 0.0522(15) 0.0459(14) 0.0564(16) 0.0026(12) -0.0048(12) 0.0121(11) C101 0.121(6) 0.084(4) 0.129(6) 0.020(4) 0.007(5) 0.015(4) Cl11 0.1281(15) 0.0891(11) 0.0585(9) -0.0087(8) -0.0032(9) -0.0096(10) Cl12 0.1141(17) 0.1280(18) 0.1263(18) 0.0368(15) -0.0023(14) -0.0043(14) C201 0.214(9) 0.200(8) 0.090(6) 0.018(6) 0.022(6) 0.084(7) Cl21 0.0938(13) 0.0680(10) 0.203(3) -0.0256(13) 0.0212(15) -0.0074(9) Cl22 0.1093(18) 0.220(3) 0.128(2) -0.003(2) -0.0031(16) -0.0058(19) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Zr1A C1A 2.225(4) . ? Zr1A C2A 2.281(4) . ? Zr1A C10A 2.492(5) . ? Zr1A C16A 2.520(4) . ? Zr1A C14A 2.524(4) . ? Zr1A C15A 2.524(5) . ? Zr1A C11A 2.533(5) . ? Zr1A C17A 2.535(4) . ? Zr1A C13A 2.547(5) . ? Zr1A C19A 2.550(5) . ? Zr1A C18A 2.554(5) . ? Zr1A C12A 2.560(5) . ? Zr1A P1A 2.7230(12) . ? P2A C1A 1.756(4) . ? P2A C41A 1.794(4) . ? P2A C51A 1.806(4) . ? P2A C34A 1.807(4) . ? P1A C33A 1.820(5) . ? P1A C32A 1.823(5) . ? P1A C31A 1.831(6) . ? B1A C61A 1.643(6) . ? B1A C81A 1.661(6) . ? B1A C91A 1.661(6) . ? B1A C71A 1.662(6) . ? C1A C2A 1.315(6) . ? C2A C21A 1.469(6) . ? C10A C11A 1.388(8) . ? C10A C14A 1.395(8) . ? C10A H10A 0.9400 . ? C11A C12A 1.414(9) . ? C11A H11A 0.9400 . ? C12A C13A 1.395(8) . ? C12A H12A 0.9400 . ? C13A C14A 1.394(8) . ? C13A H13A 0.9400 . ? C14A H14A 0.9400 . ? C15A C16A 1.400(6) . ? C15A C19A 1.400(7) . ? C15A H15A 0.9400 . ? C16A C17A 1.392(6) . ? C16A H16A 0.9400 . ? C17A C18A 1.403(7) . ? C17A H17A 0.9400 . ? C18A C19A 1.386(8) . ? C18A H18A 0.9400 . ? C19A H19A 0.9400 . ? C21A C22A 1.342(9) . ? C21A C23 1.504(9) . ? C22A H22A 0.9400 . ? C22A H22B 0.9400 . ? C23 H23A 0.9700 . ? C23 H23B 0.9700 . ? C23 H23C 0.9700 . ? C31A H31A 0.9700 . ? C31A H31B 0.9700 . ? C31A H31C 0.9700 . ? C32A H32A 0.9700 . ? C32A H32B 0.9700 . ? C32A H32C 0.9700 . ? C33A H33A 0.9700 . ? C33A H33B 0.9700 . ? C33A H33C 0.9700 . ? C34A H34A 0.9700 . ? C34A H34B 0.9700 . ? C34A H34C 0.9700 . ? C41A C46A 1.364(6) . ? C41A C42A 1.392(6) . ? C42A C43A 1.383(7) . ? C42A H42A 0.9400 . ? C43A C44A 1.370(8) . ? C43A H43A 0.9400 . ? C44A C45A 1.367(9) . ? C44A H44A 0.9400 . ? C45A C46A 1.388(8) . ? C45A H45A 0.9400 . ? C46A H46A 0.9400 . ? C51A C56A 1.378(6) . ? C51A C52A 1.390(6) . ? C52A C53A 1.379(7) . ? C52A H52A 0.9400 . ? C53A C54A 1.367(9) . ? C53A H53A 0.9400 . ? C54A C55A 1.380(9) . ? C54A H54A 0.9400 . ? C55A C56A 1.380(7) . ? C55A H55A 0.9400 . ? C56A H56A 0.9400 . ? C61A C66A 1.392(6) . ? C61A C62A 1.401(6) . ? C62A F62A 1.353(5) . ? C62A C63A 1.379(6) . ? C63A F63A 1.338(5) . ? C63A C64A 1.379(7) . ? C64A F64A 1.346(5) . ? C64A C65A 1.366(7) . ? C65A F65A 1.334(5) . ? C65A C66A 1.392(6) . ? C66A F66A 1.348(5) . ? C71A C76A 1.379(6) . ? C71A C72A 1.393(6) . ? C72A F72A 1.355(5) . ? C72A C73A 1.376(6) . ? C73A F73A 1.352(5) . ? C73A C74A 1.356(7) . ? C74A F74A 1.350(5) . ? C74A C75A 1.366(7) . ? C75A F75A 1.338(5) . ? C75A C76A 1.385(6) . ? C76A F76A 1.365(5) . ? C81A C82A 1.381(6) . ? C81A C86A 1.389(6) . ? C82A F82A 1.354(5) . ? C82A C83A 1.389(6) . ? C83A F83A 1.340(5) . ? C83A C84A 1.369(7) . ? C84A F84A 1.350(5) . ? C84A C85A 1.375(7) . ? C85A F85A 1.339(5) . ? C85A C86A 1.382(7) . ? C86A F86A 1.363(5) . ? C91A C92A 1.381(6) . ? C91A C96A 1.393(6) . ? C92A F92A 1.363(5) . ? C92A C93A 1.386(6) . ? C93A F93A 1.351(6) . ? C93A C94A 1.354(7) . ? C94A F94A 1.354(5) . ? C94A C95A 1.366(8) . ? C95A F95A 1.343(5) . ? C95A C96A 1.382(7) . ? C96A F96A 1.351(5) . ? Zr1B C1B 2.239(4) . ? Zr1B C2B 2.301(4) . ? Zr1B C16B 2.498(4) . ? Zr1B C15B 2.524(4) . ? Zr1B C17B 2.528(4) . ? Zr1B C11B 2.528(4) . ? Zr1B C10B 2.529(4) . ? Zr1B C14B 2.546(4) . ? Zr1B C19B 2.546(4) . ? Zr1B C13B 2.553(4) . ? Zr1B C12B 2.555(4) . ? Zr1B C18B 2.560(5) . ? Zr1B P1B 2.7074(11) . ? P2B C1B 1.745(4) . ? P2B C41B 1.792(4) . ? P2B C34B 1.799(4) . ? P2B C51B 1.806(4) . ? P1B C33B 1.818(5) . ? P1B C32B 1.828(5) . ? P1B C31B 1.829(5) . ? B1B C71B 1.651(6) . ? B1B C91B 1.659(6) . ? B1B C61B 1.660(6) . ? B1B C81B 1.668(6) . ? C1B C2B 1.315(6) . ? C2B C21B 1.467(6) . ? C10B C11B 1.403(6) . ? C10B C14B 1.409(6) . ? C10B H10B 0.9400 . ? C11B C12B 1.390(6) . ? C11B H11B 0.9400 . ? C12B C13B 1.387(6) . ? C12B H12B 0.9400 . ? C13B C14B 1.411(6) . ? C13B H13B 0.9400 . ? C14B H14B 0.9400 . ? C15B C19B 1.394(7) . ? C15B C16B 1.397(7) . ? C15B H15B 0.9400 . ? C16B C17B 1.397(7) . ? C16B H16B 0.9400 . ? C17B C18B 1.385(8) . ? C17B H17B 0.9400 . ? C18B C19B 1.399(7) . ? C18B H18B 0.9400 . ? C19B H19B 0.9400 . ? C21B C22B 1.319(7) . ? C21B C23B 1.507(7) . ? C22B H22C 0.9400 . ? C22B H22D 0.9400 . ? C23B H23D 0.9700 . ? C23B H23E 0.9700 . ? C23B H23F 0.9700 . ? C31B H31D 0.9700 . ? C31B H31E 0.9700 . ? C31B H31F 0.9700 . ? C32B H32D 0.9700 . ? C32B H32E 0.9700 . ? C32B H32F 0.9700 . ? C33B H33D 0.9700 . ? C33B H33E 0.9700 . ? C33B H33F 0.9700 . ? C34B H34D 0.9700 . ? C34B H34E 0.9700 . ? C34B H34F 0.9700 . ? C41B C46B 1.376(6) . ? C41B C42B 1.400(6) . ? C42B C43B 1.377(7) . ? C42B H42B 0.9400 . ? C43B C44B 1.379(7) . ? C43B H43B 0.9400 . ? C44B C45B 1.365(8) . ? C44B H44B 0.9400 . ? C45B C46B 1.382(7) . ? C45B H45B 0.9400 . ? C46B H46B 0.9400 . ? C51B C52B 1.378(7) . ? C51B C56B 1.389(6) . ? C52B C53B 1.391(7) . ? C52B H52B 0.9400 . ? C53B C54B 1.354(9) . ? C53B H53B 0.9400 . ? C54B C55B 1.372(9) . ? C54B H54B 0.9400 . ? C55B C56B 1.386(7) . ? C55B H55B 0.9400 . ? C56B H56B 0.9400 . ? C61B C62B 1.388(5) . ? C61B C66B 1.389(5) . ? C62B F62B 1.353(4) . ? C62B C63B 1.379(6) . ? C63B F63B 1.351(5) . ? C63B C64B 1.374(6) . ? C64B F64B 1.338(5) . ? C64B C65B 1.369(6) . ? C65B F65B 1.333(4) . ? C65B C66B 1.379(6) . ? C66B F66B 1.358(4) . ? C71B C72B 1.393(5) . ? C71B C76B 1.398(6) . ? C72B F72B 1.348(5) . ? C72B C73B 1.381(6) . ? C73B F73B 1.349(5) . ? C73B C74B 1.369(7) . ? C74B F74B 1.340(5) . ? C74B C75B 1.373(7) . ? C75B F75B 1.350(5) . ? C75B C76B 1.378(6) . ? C76B F76B 1.358(5) . ? C81B C82B 1.386(5) . ? C81B C86B 1.386(5) . ? C82B F82B 1.353(5) . ? C82B C83B 1.378(6) . ? C83B F83B 1.337(5) . ? C83B C84B 1.379(6) . ? C84B F84B 1.349(5) . ? C84B C85B 1.365(6) . ? C85B F85B 1.351(5) . ? C85B C86B 1.376(6) . ? C86B F86B 1.359(4) . ? C91B C92B 1.372(5) . ? C91B C96B 1.386(6) . ? C92B F92B 1.360(4) . ? C92B C93B 1.386(6) . ? C93B F93B 1.342(5) . ? C93B C94B 1.372(6) . ? C94B F94B 1.342(5) . ? C94B C95B 1.366(6) . ? C95B F95B 1.341(5) . ? C95B C96B 1.377(6) . ? C96B F96B 1.358(5) . ? C101 Cl11 1.712(6) . ? C101 Cl12 1.712(6) . ? C101 H101 0.9800 . ? C101 H102 0.9800 . ? C201 Cl22 1.636(6) . ? C201 Cl21 1.734(7) . ? C201 H201 0.9800 . ? C201 H202 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag C1A Zr1A C2A 33.91(15) . . ? C1A Zr1A C10A 104.72(18) . . ? C2A Zr1A C10A 126.11(18) . . ? C1A Zr1A C16A 77.97(15) . . ? C2A Zr1A C16A 96.52(15) . . ? C10A Zr1A C16A 106.16(18) . . ? C1A Zr1A C14A 79.62(16) . . ? C2A Zr1A C14A 94.24(17) . . ? C10A Zr1A C14A 32.29(18) . . ? C16A Zr1A C14A 120.30(18) . . ? C1A Zr1A C15A 101.74(15) . . ? C2A Zr1A C15A 127.48(15) . . ? C10A Zr1A C15A 79.31(18) . . ? C16A Zr1A C15A 32.22(14) . . ? C14A Zr1A C15A 104.07(19) . . ? C1A Zr1A C11A 132.84(16) . . ? C2A Zr1A C11A 138.37(18) . . ? C10A Zr1A C11A 32.07(18) . . ? C16A Zr1A C11A 121.26(19) . . ? C14A Zr1A C11A 53.27(17) . . ? C15A Zr1A C11A 89.09(19) . . ? C1A Zr1A C17A 89.24(15) . . ? C2A Zr1A C17A 90.21(16) . . ? C10A Zr1A C17A 132.42(18) . . ? C16A Zr1A C17A 31.97(15) . . ? C14A Zr1A C17A 152.25(18) . . ? C15A Zr1A C17A 53.20(16) . . ? C11A Zr1A C17A 130.98(18) . . ? C1A Zr1A C13A 88.76(17) . . ? C2A Zr1A C13A 85.23(17) . . ? C10A Zr1A C13A 53.2(2) . . ? C16A Zr1A C13A 151.89(18) . . ? C14A Zr1A C13A 31.90(19) . . ? C15A Zr1A C13A 132.36(18) . . ? C11A Zr1A C13A 53.28(19) . . ? C17A Zr1A C13A 174.42(18) . . ? C1A Zr1A C19A 130.61(16) . . ? C2A Zr1A C19A 143.13(17) . . ? C10A Zr1A C19A 86.11(19) . . ? C16A Zr1A C19A 52.95(16) . . ? C14A Zr1A C19A 118.0(2) . . ? C15A Zr1A C19A 32.02(16) . . ? C11A Zr1A C19A 78.33(19) . . ? C17A Zr1A C19A 52.92(17) . . ? C13A Zr1A C19A 131.59(18) . . ? C1A Zr1A C18A 121.23(16) . . ? C2A Zr1A C18A 115.67(18) . . ? C10A Zr1A C18A 117.02(19) . . ? C16A Zr1A C18A 52.67(15) . . ? C14A Zr1A C18A 149.3(2) . . ? C15A Zr1A C18A 52.65(16) . . ? C11A Zr1A C18A 101.91(19) . . ? C17A Zr1A C18A 32.01(16) . . ? C13A Zr1A C18A 149.41(18) . . ? C19A Zr1A C18A 31.51(17) . . ? C1A Zr1A C12A 120.23(18) . . ? C2A Zr1A C12A 109.14(19) . . ? C10A Zr1A C12A 52.9(2) . . ? C16A Zr1A C12A 153.42(19) . . ? C14A Zr1A C12A 52.61(18) . . ? C15A Zr1A C12A 121.20(19) . . ? C11A Zr1A C12A 32.2(2) . . ? C17A Zr1A C12A 149.25(18) . . ? C13A Zr1A C12A 31.70(18) . . ? C19A Zr1A C12A 104.9(2) . . ? C18A Zr1A C12A 117.76(19) . . ? C1A Zr1A P1A 113.28(11) . . ? C2A Zr1A P1A 79.55(12) . . ? C10A Zr1A P1A 126.04(15) . . ? C16A Zr1A P1A 117.88(11) . . ? C14A Zr1A P1A 121.83(15) . . ? C15A Zr1A P1A 125.48(12) . . ? C11A Zr1A P1A 95.56(15) . . ? C17A Zr1A P1A 85.92(11) . . ? C13A Zr1A P1A 90.09(15) . . ? C19A Zr1A P1A 96.18(13) . . ? C18A Zr1A P1A 73.37(12) . . ? C12A Zr1A P1A 74.88(14) . . ? C1A P2A C41A 112.04(19) . . ? C1A P2A C51A 109.0(2) . . ? C41A P2A C51A 105.8(2) . . ? C1A P2A C34A 114.4(2) . . ? C41A P2A C34A 107.9(2) . . ? C51A P2A C34A 107.3(2) . . ? C33A P1A C32A 101.0(3) . . ? C33A P1A C31A 101.9(3) . . ? C32A P1A C31A 102.1(3) . . ? C33A P1A Zr1A 115.48(18) . . ? C32A P1A Zr1A 116.9(2) . . ? C31A P1A Zr1A 117.0(2) . . ? C61A B1A C81A 114.7(3) . . ? C61A B1A C91A 102.4(3) . . ? C81A B1A C91A 112.0(3) . . ? C61A B1A C71A 112.5(3) . . ? C81A B1A C71A 101.1(3) . . ? C91A B1A C71A 114.8(3) . . ? C2A C1A P2A 128.9(3) . . ? C2A C1A Zr1A 75.4(3) . . ? P2A C1A Zr1A 155.3(2) . . ? C1A C2A C21A 132.9(4) . . ? C1A C2A Zr1A 70.7(3) . . ? C21A C2A Zr1A 156.4(3) . . ? C11A C10A C14A 109.1(6) . . ? C11A C10A Zr1A 75.6(3) . . ? C14A C10A Zr1A 75.1(3) . . ? C11A C10A H10A 125.5 . . ? C14A C10A H10A 125.5 . . ? Zr1A C10A H10A 115.8 . . ? C10A C11A C12A 106.8(5) . . ? C10A C11A Zr1A 72.4(3) . . ? C12A C11A Zr1A 75.0(3) . . ? C10A C11A H11A 126.6 . . ? C12A C11A H11A 126.6 . . ? Zr1A C11A H11A 118.1 . . ? C13A C12A C11A 108.4(5) . . ? C13A C12A Zr1A 73.6(3) . . ? C11A C12A Zr1A 72.8(3) . . ? C13A C12A H12A 125.8 . . ? C11A C12A H12A 125.8 . . ? Zr1A C12A H12A 119.6 . . ? C14A C13A C12A 107.8(5) . . ? C14A C13A Zr1A 73.1(3) . . ? C12A C13A Zr1A 74.7(3) . . ? C14A C13A H13A 126.1 . . ? C12A C13A H13A 126.1 . . ? Zr1A C13A H13A 118.0 . . ? C13A C14A C10A 107.9(5) . . ? C13A C14A Zr1A 75.0(3) . . ? C10A C14A Zr1A 72.6(3) . . ? C13A C14A H14A 126.0 . . ? C10A C14A H14A 126.0 . . ? Zr1A C14A H14A 118.3 . . ? C16A C15A C19A 107.7(4) . . ? C16A C15A Zr1A 73.7(2) . . ? C19A C15A Zr1A 75.0(3) . . ? C16A C15A H15A 126.2 . . ? C19A C15A H15A 126.2 . . ? Zr1A C15A H15A 117.2 . . ? C17A C16A C15A 108.5(4) . . ? C17A C16A Zr1A 74.6(3) . . ? C15A C16A Zr1A 74.1(3) . . ? C17A C16A H16A 125.8 . . ? C15A C16A H16A 125.8 . . ? Zr1A C16A H16A 117.5 . . ? C16A C17A C18A 107.3(4) . . ? C16A C17A Zr1A 73.4(2) . . ? C18A C17A Zr1A 74.8(3) . . ? C16A C17A H17A 126.4 . . ? C18A C17A H17A 126.4 . . ? Zr1A C17A H17A 117.6 . . ? C19A C18A C17A 108.7(4) . . ? C19A C18A Zr1A 74.1(3) . . ? C17A C18A Zr1A 73.2(3) . . ? C19A C18A H18A 125.7 . . ? C17A C18A H18A 125.7 . . ? Zr1A C18A H18A 118.8 . . ? C18A C19A C15A 107.9(4) . . ? C18A C19A Zr1A 74.4(3) . . ? C15A C19A Zr1A 73.0(3) . . ? C18A C19A H19A 126.1 . . ? C15A C19A H19A 126.1 . . ? Zr1A C19A H19A 118.5 . . ? C22A C21A C2A 121.7(6) . . ? C22A C21A C23 122.5(6) . . ? C2A C21A C23 115.7(5) . . ? C21A C22A H22A 120.0 . . ? C21A C22A H22B 120.0 . . ? H22A C22A H22B 120.0 . . ? C21A C23 H23A 109.5 . . ? C21A C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C21A C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? P1A C31A H31A 109.5 . . ? P1A C31A H31B 109.5 . . ? H31A C31A H31B 109.5 . . ? P1A C31A H31C 109.5 . . ? H31A C31A H31C 109.5 . . ? H31B C31A H31C 109.5 . . ? P1A C32A H32A 109.5 . . ? P1A C32A H32B 109.5 . . ? H32A C32A H32B 109.5 . . ? P1A C32A H32C 109.5 . . ? H32A C32A H32C 109.5 . . ? H32B C32A H32C 109.5 . . ? P1A C33A H33A 109.5 . . ? P1A C33A H33B 109.5 . . ? H33A C33A H33B 109.5 . . ? P1A C33A H33C 109.5 . . ? H33A C33A H33C 109.5 . . ? H33B C33A H33C 109.5 . . ? P2A C34A H34A 109.5 . . ? P2A C34A H34B 109.5 . . ? H34A C34A H34B 109.5 . . ? P2A C34A H34C 109.5 . . ? H34A C34A H34C 109.5 . . ? H34B C34A H34C 109.5 . . ? C46A C41A C42A 119.4(4) . . ? C46A C41A P2A 122.5(4) . . ? C42A C41A P2A 118.0(3) . . ? C43A C42A C41A 120.0(5) . . ? C43A C42A H42A 120.0 . . ? C41A C42A H42A 120.0 . . ? C44A C43A C42A 119.6(5) . . ? C44A C43A H43A 120.2 . . ? C42A C43A H43A 120.2 . . ? C45A C44A C43A 120.9(5) . . ? C45A C44A H44A 119.5 . . ? C43A C44A H44A 119.5 . . ? C44A C45A C46A 119.3(5) . . ? C44A C45A H45A 120.3 . . ? C46A C45A H45A 120.3 . . ? C41A C46A C45A 120.8(5) . . ? C41A C46A H46A 119.6 . . ? C45A C46A H46A 119.6 . . ? C56A C51A C52A 119.6(4) . . ? C56A C51A P2A 120.1(4) . . ? C52A C51A P2A 120.3(4) . . ? C53A C52A C51A 119.9(5) . . ? C53A C52A H52A 120.1 . . ? C51A C52A H52A 120.1 . . ? C54A C53A C52A 119.6(5) . . ? C54A C53A H53A 120.2 . . ? C52A C53A H53A 120.2 . . ? C53A C54A C55A 121.5(5) . . ? C53A C54A H54A 119.3 . . ? C55A C54A H54A 119.3 . . ? C56A C55A C54A 118.7(5) . . ? C56A C55A H55A 120.6 . . ? C54A C55A H55A 120.6 . . ? C51A C56A C55A 120.7(5) . . ? C51A C56A H56A 119.6 . . ? C55A C56A H56A 119.6 . . ? C66A C61A C62A 112.6(4) . . ? C66A C61A B1A 126.6(4) . . ? C62A C61A B1A 120.6(4) . . ? F62A C62A C63A 116.3(4) . . ? F62A C62A C61A 118.8(4) . . ? C63A C62A C61A 124.9(4) . . ? F63A C63A C62A 120.4(4) . . ? F63A C63A C64A 120.4(4) . . ? C62A C63A C64A 119.1(4) . . ? F64A C64A C65A 120.5(5) . . ? F64A C64A C63A 120.2(5) . . ? C65A C64A C63A 119.3(4) . . ? F65A C65A C64A 120.2(4) . . ? F65A C65A C66A 120.1(4) . . ? C64A C65A C66A 119.7(4) . . ? F66A C66A C61A 120.7(4) . . ? F66A C66A C65A 115.0(4) . . ? C61A C66A C65A 124.2(4) . . ? C76A C71A C72A 112.5(4) . . ? C76A C71A B1A 128.7(4) . . ? C72A C71A B1A 118.5(4) . . ? F72A C72A C73A 116.3(4) . . ? F72A C72A C71A 119.1(4) . . ? C73A C72A C71A 124.6(4) . . ? F73A C73A C74A 120.5(4) . . ? F73A C73A C72A 119.9(4) . . ? C74A C73A C72A 119.6(4) . . ? F74A C74A C73A 120.5(5) . . ? F74A C74A C75A 120.1(5) . . ? C73A C74A C75A 119.4(4) . . ? F75A C75A C74A 120.7(4) . . ? F75A C75A C76A 120.1(5) . . ? C74A C75A C76A 119.2(4) . . ? F76A C76A C71A 120.8(4) . . ? F76A C76A C75A 114.6(4) . . ? C71A C76A C75A 124.7(4) . . ? C82A C81A C86A 112.3(4) . . ? C82A C81A B1A 127.6(4) . . ? C86A C81A B1A 120.0(4) . . ? F82A C82A C81A 121.2(4) . . ? F82A C82A C83A 113.7(4) . . ? C81A C82A C83A 125.1(4) . . ? F83A C83A C84A 119.8(4) . . ? F83A C83A C82A 121.1(4) . . ? C84A C83A C82A 119.1(4) . . ? F84A C84A C83A 120.5(5) . . ? F84A C84A C85A 120.2(4) . . ? C83A C84A C85A 119.2(4) . . ? F85A C85A C84A 120.0(4) . . ? F85A C85A C86A 121.1(5) . . ? C84A C85A C86A 118.9(4) . . ? F86A C86A C85A 115.6(4) . . ? F86A C86A C81A 119.1(4) . . ? C85A C86A C81A 125.4(4) . . ? C92A C91A C96A 112.9(4) . . ? C92A C91A B1A 120.1(4) . . ? C96A C91A B1A 126.7(4) . . ? F92A C92A C91A 119.6(4) . . ? F92A C92A C93A 115.7(4) . . ? C91A C92A C93A 124.6(4) . . ? F93A C93A C94A 120.2(4) . . ? F93A C93A C92A 120.6(5) . . ? C94A C93A C92A 119.2(5) . . ? F94A C94A C93A 120.1(5) . . ? F94A C94A C95A 120.2(5) . . ? C93A C94A C95A 119.7(4) . . ? F95A C95A C94A 120.3(5) . . ? F95A C95A C96A 120.3(5) . . ? C94A C95A C96A 119.3(4) . . ? F96A C96A C95A 115.0(4) . . ? F96A C96A C91A 120.8(4) . . ? C95A C96A C91A 124.1(4) . . ? C1B Zr1B C2B 33.63(14) . . ? C1B Zr1B C16B 104.17(15) . . ? C2B Zr1B C16B 124.23(16) . . ? C1B Zr1B C15B 79.16(14) . . ? C2B Zr1B C15B 92.35(15) . . ? C16B Zr1B C15B 32.29(15) . . ? C1B Zr1B C17B 132.30(14) . . ? C2B Zr1B C17B 136.41(17) . . ? C16B Zr1B C17B 32.27(17) . . ? C15B Zr1B C17B 53.19(15) . . ? C1B Zr1B C11B 88.53(14) . . ? C2B Zr1B C11B 91.96(15) . . ? C16B Zr1B C11B 131.21(15) . . ? C15B Zr1B C11B 150.38(16) . . ? C17B Zr1B C11B 131.43(16) . . ? C1B Zr1B C10B 80.28(14) . . ? C2B Zr1B C10B 100.87(14) . . ? C16B Zr1B C10B 102.94(16) . . ? C15B Zr1B C10B 118.40(16) . . ? C17B Zr1B C10B 118.08(18) . . ? C11B Zr1B C10B 32.20(14) . . ? C1B Zr1B C14B 106.02(15) . . ? C2B Zr1B C14B 132.42(15) . . ? C16B Zr1B C14B 78.07(15) . . ? C15B Zr1B C14B 104.37(16) . . ? C17B Zr1B C14B 86.24(18) . . ? C11B Zr1B C14B 53.22(14) . . ? C10B Zr1B C14B 32.23(14) . . ? C1B Zr1B C19B 88.71(15) . . ? C2B Zr1B C19B 83.76(15) . . ? C16B Zr1B C19B 53.05(16) . . ? C15B Zr1B C19B 31.92(16) . . ? C17B Zr1B C19B 52.74(17) . . ? C11B Zr1B C19B 175.48(15) . . ? C10B Zr1B C19B 150.28(15) . . ? C14B Zr1B C19B 131.11(15) . . ? C1B Zr1B C13B 133.34(15) . . ? C2B Zr1B C13B 144.38(15) . . ? C16B Zr1B C13B 88.27(15) . . ? C15B Zr1B C13B 120.42(15) . . ? C17B Zr1B C13B 78.68(16) . . ? C11B Zr1B C13B 52.75(14) . . ? C10B Zr1B C13B 53.06(14) . . ? C14B Zr1B C13B 32.14(14) . . ? C19B Zr1B C13B 131.34(16) . . ? C1B Zr1B C12B 119.92(15) . . ? C2B Zr1B C12B 114.99(15) . . ? C16B Zr1B C12B 119.66(16) . . ? C15B Zr1B C12B 151.90(15) . . ? C17B Zr1B C12B 104.36(16) . . ? C11B Zr1B C12B 31.74(15) . . ? C10B Zr1B C12B 52.77(14) . . ? C14B Zr1B C12B 52.73(14) . . ? C19B Zr1B C12B 150.25(16) . . ? C13B Zr1B C12B 31.51(14) . . ? C1B Zr1B C18B 120.32(16) . . ? C2B Zr1B C18B 108.19(17) . . ? C16B Zr1B C18B 52.85(17) . . ? C15B Zr1B C18B 52.80(16) . . ? C17B Zr1B C18B 31.57(18) . . ? C11B Zr1B C18B 150.33(16) . . ? C10B Zr1B C18B 149.59(17) . . ? C14B Zr1B C18B 117.48(17) . . ? C19B Zr1B C18B 31.81(16) . . ? C13B Zr1B C18B 103.18(17) . . ? C12B Zr1B C18B 118.65(16) . . ? C1B Zr1B P1B 111.93(11) . . ? C2B Zr1B P1B 78.66(11) . . ? C16B Zr1B P1B 127.30(12) . . ? C15B Zr1B P1B 121.96(12) . . ? C17B Zr1B P1B 96.75(14) . . ? C11B Zr1B P1B 87.61(11) . . ? C10B Zr1B P1B 119.62(11) . . ? C14B Zr1B P1B 123.84(11) . . ? C19B Zr1B P1B 90.10(12) . . ? C13B Zr1B P1B 93.39(10) . . ? C12B Zr1B P1B 72.59(10) . . ? C18B Zr1B P1B 75.75(12) . . ? C1B P2B C41B 111.72(18) . . ? C1B P2B C34B 114.2(2) . . ? C41B P2B C34B 108.5(2) . . ? C1B P2B C51B 106.37(19) . . ? C41B P2B C51B 107.7(2) . . ? C34B P2B C51B 108.0(2) . . ? C33B P1B C32B 101.8(2) . . ? C33B P1B C31B 101.5(3) . . ? C32B P1B C31B 101.6(2) . . ? C33B P1B Zr1B 115.78(16) . . ? C32B P1B Zr1B 114.86(16) . . ? C31B P1B Zr1B 118.76(17) . . ? C71B B1B C91B 113.4(3) . . ? C71B B1B C61B 113.8(3) . . ? C91B B1B C61B 101.5(3) . . ? C71B B1B C81B 101.8(3) . . ? C91B B1B C81B 114.2(3) . . ? C61B B1B C81B 112.7(3) . . ? C2B C1B P2B 131.0(3) . . ? C2B C1B Zr1B 75.8(2) . . ? P2B C1B Zr1B 152.6(2) . . ? C1B C2B C21B 133.0(4) . . ? C1B C2B Zr1B 70.6(2) . . ? C21B C2B Zr1B 156.3(3) . . ? C11B C10B C14B 107.9(4) . . ? C11B C10B Zr1B 73.9(2) . . ? C14B C10B Zr1B 74.5(2) . . ? C11B C10B H10B 126.1 . . ? C14B C10B H10B 126.1 . . ? Zr1B C10B H10B 117.6 . . ? C12B C11B C10B 108.0(4) . . ? C12B C11B Zr1B 75.2(2) . . ? C10B C11B Zr1B 73.9(2) . . ? C12B C11B H11B 126.0 . . ? C10B C11B H11B 126.0 . . ? Zr1B C11B H11B 116.9 . . ? C13B C12B C11B 108.8(4) . . ? C13B C12B Zr1B 74.2(2) . . ? C11B C12B Zr1B 73.1(2) . . ? C13B C12B H12B 125.6 . . ? C11B C12B H12B 125.6 . . ? Zr1B C12B H12B 118.9 . . ? C12B C13B C14B 108.1(4) . . ? C12B C13B Zr1B 74.3(2) . . ? C14B C13B Zr1B 73.7(2) . . ? C12B C13B H13B 126.0 . . ? C14B C13B H13B 126.0 . . ? Zr1B C13B H13B 118.0 . . ? C10B C14B C13B 107.2(4) . . ? C10B C14B Zr1B 73.2(2) . . ? C13B C14B Zr1B 74.2(2) . . ? C10B C14B H14B 126.4 . . ? C13B C14B H14B 126.4 . . ? Zr1B C14B H14B 118.2 . . ? C19B C15B C16B 107.7(4) . . ? C19B C15B Zr1B 74.9(2) . . ? C16B C15B Zr1B 72.8(2) . . ? C19B C15B H15B 126.2 . . ? C16B C15B H15B 126.2 . . ? Zr1B C15B H15B 118.1 . . ? C15B C16B C17B 108.1(5) . . ? C15B C16B Zr1B 74.9(2) . . ? C17B C16B Zr1B 75.1(2) . . ? C15B C16B H16B 126.0 . . ? C17B C16B H16B 126.0 . . ? Zr1B C16B H16B 116.2 . . ? C18B C17B C16B 108.1(4) . . ? C18B C17B Zr1B 75.5(3) . . ? C16B C17B Zr1B 72.7(2) . . ? C18B C17B H17B 126.0 . . ? C16B C17B H17B 126.0 . . ? Zr1B C17B H17B 117.8 . . ? C17B C18B C19B 108.1(5) . . ? C17B C18B Zr1B 72.9(3) . . ? C19B C18B Zr1B 73.6(3) . . ? C17B C18B H18B 125.9 . . ? C19B C18B H18B 125.9 . . ? Zr1B C18B H18B 119.4 . . ? C15B C19B C18B 108.0(5) . . ? C15B C19B Zr1B 73.1(2) . . ? C18B C19B Zr1B 74.6(3) . . ? C15B C19B H19B 126.0 . . ? C18B C19B H19B 126.0 . . ? Zr1B C19B H19B 118.2 . . ? C22B C21B C2B 124.2(5) . . ? C22B C21B C23B 120.9(5) . . ? C2B C21B C23B 114.9(4) . . ? C21B C22B H22C 120.0 . . ? C21B C22B H22D 120.0 . . ? H22C C22B H22D 120.0 . . ? C21B C23B H23D 109.5 . . ? C21B C23B H23E 109.5 . . ? H23D C23B H23E 109.5 . . ? C21B C23B H23F 109.5 . . ? H23D C23B H23F 109.5 . . ? H23E C23B H23F 109.5 . . ? P1B C31B H31D 109.5 . . ? P1B C31B H31E 109.5 . . ? H31D C31B H31E 109.5 . . ? P1B C31B H31F 109.5 . . ? H31D C31B H31F 109.5 . . ? H31E C31B H31F 109.5 . . ? P1B C32B H32D 109.5 . . ? P1B C32B H32E 109.5 . . ? H32D C32B H32E 109.5 . . ? P1B C32B H32F 109.5 . . ? H32D C32B H32F 109.5 . . ? H32E C32B H32F 109.5 . . ? P1B C33B H33D 109.5 . . ? P1B C33B H33E 109.5 . . ? H33D C33B H33E 109.5 . . ? P1B C33B H33F 109.5 . . ? H33D C33B H33F 109.5 . . ? H33E C33B H33F 109.5 . . ? P2B C34B H34D 109.5 . . ? P2B C34B H34E 109.5 . . ? H34D C34B H34E 109.5 . . ? P2B C34B H34F 109.5 . . ? H34D C34B H34F 109.5 . . ? H34E C34B H34F 109.5 . . ? C46B C41B C42B 118.7(4) . . ? C46B C41B P2B 122.3(4) . . ? C42B C41B P2B 118.9(3) . . ? C43B C42B C41B 119.9(4) . . ? C43B C42B H42B 120.0 . . ? C41B C42B H42B 120.0 . . ? C42B C43B C44B 120.2(5) . . ? C42B C43B H43B 119.9 . . ? C44B C43B H43B 119.9 . . ? C45B C44B C43B 120.4(5) . . ? C45B C44B H44B 119.8 . . ? C43B C44B H44B 119.8 . . ? C44B C45B C46B 119.7(5) . . ? C44B C45B H45B 120.2 . . ? C46B C45B H45B 120.2 . . ? C41B C46B C45B 121.1(5) . . ? C41B C46B H46B 119.5 . . ? C45B C46B H46B 119.5 . . ? C52B C51B C56B 120.5(4) . . ? C52B C51B P2B 121.4(4) . . ? C56B C51B P2B 118.0(4) . . ? C51B C52B C53B 119.1(5) . . ? C51B C52B H52B 120.5 . . ? C53B C52B H52B 120.5 . . ? C54B C53B C52B 120.5(6) . . ? C54B C53B H53B 119.7 . . ? C52B C53B H53B 119.7 . . ? C53B C54B C55B 120.7(5) . . ? C53B C54B H54B 119.7 . . ? C55B C54B H54B 119.7 . . ? C54B C55B C56B 120.1(5) . . ? C54B C55B H55B 119.9 . . ? C56B C55B H55B 119.9 . . ? C55B C56B C51B 119.0(5) . . ? C55B C56B H56B 120.5 . . ? C51B C56B H56B 120.5 . . ? C62B C61B C66B 112.7(3) . . ? C62B C61B B1B 119.7(3) . . ? C66B C61B B1B 127.2(3) . . ? F62B C62B C63B 116.0(4) . . ? F62B C62B C61B 119.5(3) . . ? C63B C62B C61B 124.4(4) . . ? F63B C63B C64B 120.4(4) . . ? F63B C63B C62B 119.7(4) . . ? C64B C63B C62B 120.0(4) . . ? F64B C64B C65B 121.4(4) . . ? F64B C64B C63B 120.3(4) . . ? C65B C64B C63B 118.3(4) . . ? F65B C65B C64B 119.0(4) . . ? F65B C65B C66B 121.2(4) . . ? C64B C65B C66B 119.9(4) . . ? F66B C66B C65B 114.7(3) . . ? F66B C66B C61B 120.7(3) . . ? C65B C66B C61B 124.6(4) . . ? C72B C71B C76B 112.3(4) . . ? C72B C71B B1B 126.8(4) . . ? C76B C71B B1B 120.8(3) . . ? F72B C72B C73B 114.8(4) . . ? F72B C72B C71B 120.9(4) . . ? C73B C72B C71B 124.3(4) . . ? F73B C73B C74B 119.8(4) . . ? F73B C73B C72B 120.0(4) . . ? C74B C73B C72B 120.2(4) . . ? F74B C74B C73B 120.5(4) . . ? F74B C74B C75B 120.7(5) . . ? C73B C74B C75B 118.7(4) . . ? F75B C75B C74B 120.1(4) . . ? F75B C75B C76B 120.5(4) . . ? C74B C75B C76B 119.3(4) . . ? F76B C76B C75B 115.8(4) . . ? F76B C76B C71B 119.1(3) . . ? C75B C76B C71B 125.1(4) . . ? C82B C81B C86B 112.7(4) . . ? C82B C81B B1B 126.6(3) . . ? C86B C81B B1B 120.5(3) . . ? F82B C82B C83B 114.0(4) . . ? F82B C82B C81B 121.0(4) . . ? C83B C82B C81B 124.9(4) . . ? F83B C83B C82B 121.2(4) . . ? F83B C83B C84B 119.9(4) . . ? C82B C83B C84B 118.9(4) . . ? F84B C84B C85B 120.5(4) . . ? F84B C84B C83B 120.3(4) . . ? C85B C84B C83B 119.1(4) . . ? F85B C85B C84B 119.1(4) . . ? F85B C85B C86B 121.4(4) . . ? C84B C85B C86B 119.5(4) . . ? F86B C86B C85B 116.0(4) . . ? F86B C86B C81B 119.3(4) . . ? C85B C86B C81B 124.7(4) . . ? C92B C91B C96B 112.8(4) . . ? C92B C91B B1B 127.3(4) . . ? C96B C91B B1B 119.6(3) . . ? F92B C92B C91B 121.2(3) . . ? F92B C92B C93B 114.2(3) . . ? C91B C92B C93B 124.6(4) . . ? F93B C93B C94B 120.4(4) . . ? F93B C93B C92B 120.4(4) . . ? C94B C93B C92B 119.2(4) . . ? F94B C94B C95B 120.7(4) . . ? F94B C94B C93B 120.0(4) . . ? C95B C94B C93B 119.3(4) . . ? F95B C95B C94B 120.5(4) . . ? F95B C95B C96B 120.7(4) . . ? C94B C95B C96B 118.8(4) . . ? F96B C96B C95B 115.3(4) . . ? F96B C96B C91B 119.5(4) . . ? C95B C96B C91B 125.2(4) . . ? Cl11 C101 Cl12 117.4(4) . . ? Cl11 C101 H101 107.9 . . ? Cl12 C101 H101 107.9 . . ? Cl11 C101 H102 107.9 . . ? Cl12 C101 H102 107.9 . . ? H101 C101 H102 107.2 . . ? Cl22 C201 Cl21 119.4(5) . . ? Cl22 C201 H201 107.5 . . ? Cl21 C201 H201 107.5 . . ? Cl22 C201 H202 107.5 . . ? Cl21 C201 H202 107.5 . . ? H201 C201 H202 107.0 . . ? 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 C1A Zr1A P1A C33A -59.9(3) . . . . ? C2A Zr1A P1A C33A -63.5(3) . . . . ? C10A Zr1A P1A C33A 169.2(3) . . . . ? C16A Zr1A P1A C33A 28.4(3) . . . . ? C14A Zr1A P1A C33A -152.0(3) . . . . ? C15A Zr1A P1A C33A 65.5(3) . . . . ? C11A Zr1A P1A C33A 158.3(3) . . . . ? C17A Zr1A P1A C33A 27.5(3) . . . . ? C13A Zr1A P1A C33A -148.6(3) . . . . ? C19A Zr1A P1A C33A 79.5(3) . . . . ? C18A Zr1A P1A C33A 57.5(3) . . . . ? C12A Zr1A P1A C33A -176.7(3) . . . . ? C1A Zr1A P1A C32A 58.7(3) . . . . ? C2A Zr1A P1A C32A 55.1(3) . . . . ? C10A Zr1A P1A C32A -72.2(3) . . . . ? C16A Zr1A P1A C32A 147.0(3) . . . . ? C14A Zr1A P1A C32A -33.4(3) . . . . ? C15A Zr1A P1A C32A -175.9(3) . . . . ? C11A Zr1A P1A C32A -83.1(3) . . . . ? C17A Zr1A P1A C32A 146.1(3) . . . . ? C13A Zr1A P1A C32A -30.0(3) . . . . ? C19A Zr1A P1A C32A -161.9(3) . . . . ? C18A Zr1A P1A C32A 176.1(3) . . . . ? C12A Zr1A P1A C32A -58.1(3) . . . . ? C1A Zr1A P1A C31A -179.9(3) . . . . ? C2A Zr1A P1A C31A 176.6(3) . . . . ? C10A Zr1A P1A C31A 49.2(3) . . . . ? C16A Zr1A P1A C31A -91.5(3) . . . . ? C14A Zr1A P1A C31A 88.1(3) . . . . ? C15A Zr1A P1A C31A -54.5(3) . . . . ? C11A Zr1A P1A C31A 38.4(3) . . . . ? C17A Zr1A P1A C31A -92.5(3) . . . . ? C13A Zr1A P1A C31A 91.5(3) . . . . ? C19A Zr1A P1A C31A -40.5(3) . . . . ? C18A Zr1A P1A C31A -62.4(3) . . . . ? C12A Zr1A P1A C31A 63.3(3) . . . . ? C41A P2A C1A C2A -150.7(4) . . . . ? C51A P2A C1A C2A 92.6(4) . . . . ? C34A P2A C1A C2A -27.4(5) . . . . ? C41A P2A C1A Zr1A 40.6(6) . . . . ? C51A P2A C1A Zr1A -76.1(6) . . . . ? C34A P2A C1A Zr1A 163.8(5) . . . . ? C10A Zr1A C1A C2A 134.5(3) . . . . ? C16A Zr1A C1A C2A -121.7(3) . . . . ? C14A Zr1A C1A C2A 114.0(3) . . . . ? C15A Zr1A C1A C2A -143.6(3) . . . . ? C11A Zr1A C1A C2A 116.6(3) . . . . ? C17A Zr1A C1A C2A -91.5(3) . . . . ? C13A Zr1A C1A C2A 83.3(3) . . . . ? C19A Zr1A C1A C2A -127.8(3) . . . . ? C18A Zr1A C1A C2A -90.4(3) . . . . ? C12A Zr1A C1A C2A 79.2(3) . . . . ? P1A Zr1A C1A C2A -6.3(3) . . . . ? C2A Zr1A C1A P2A 171.0(7) . . . . ? C10A Zr1A C1A P2A -54.5(6) . . . . ? C16A Zr1A C1A P2A 49.3(5) . . . . ? C14A Zr1A C1A P2A -75.0(6) . . . . ? C15A Zr1A C1A P2A 27.4(6) . . . . ? C11A Zr1A C1A P2A -72.4(6) . . . . ? C17A Zr1A C1A P2A 79.5(5) . . . . ? C13A Zr1A C1A P2A -105.8(6) . . . . ? C19A Zr1A C1A P2A 43.1(6) . . . . ? C18A Zr1A C1A P2A 80.6(6) . . . . ? C12A Zr1A C1A P2A -109.8(5) . . . . ? P1A Zr1A C1A P2A 164.7(5) . . . . ? P2A C1A C2A C21A 5.1(8) . . . . ? Zr1A C1A C2A C21A -179.8(6) . . . . ? P2A C1A C2A Zr1A -175.2(4) . . . . ? C10A Zr1A C2A C1A -58.6(3) . . . . ? C16A Zr1A C2A C1A 56.9(3) . . . . ? C14A Zr1A C2A C1A -64.3(3) . . . . ? C15A Zr1A C2A C1A 47.1(3) . . . . ? C11A Zr1A C2A C1A -99.3(3) . . . . ? C17A Zr1A C2A C1A 88.3(3) . . . . ? C13A Zr1A C2A C1A -94.9(3) . . . . ? C19A Zr1A C2A C1A 87.8(3) . . . . ? C18A Zr1A C2A C1A 108.4(3) . . . . ? C12A Zr1A C2A C1A -116.0(3) . . . . ? P1A Zr1A C2A C1A 174.1(3) . . . . ? C1A Zr1A C2A C21A 179.6(10) . . . . ? C10A Zr1A C2A C21A 121.0(9) . . . . ? C16A Zr1A C2A C21A -123.5(9) . . . . ? C14A Zr1A C2A C21A 115.3(9) . . . . ? C15A Zr1A C2A C21A -133.3(9) . . . . ? C11A Zr1A C2A C21A 80.3(10) . . . . ? C17A Zr1A C2A C21A -92.1(9) . . . . ? C13A Zr1A C2A C21A 84.7(9) . . . . ? C19A Zr1A C2A C21A -92.6(9) . . . . ? C18A Zr1A C2A C21A -72.0(9) . . . . ? C12A Zr1A C2A C21A 63.6(9) . . . . ? P1A Zr1A C2A C21A -6.3(9) . . . . ? C1A Zr1A C10A C11A -154.8(4) . . . . ? C2A Zr1A C10A C11A -125.3(4) . . . . ? C16A Zr1A C10A C11A 123.7(4) . . . . ? C14A Zr1A C10A C11A -114.7(6) . . . . ? C15A Zr1A C10A C11A 105.7(4) . . . . ? C17A Zr1A C10A C11A 102.4(4) . . . . ? C13A Zr1A C10A C11A -77.8(4) . . . . ? C19A Zr1A C10A C11A 74.1(4) . . . . ? C18A Zr1A C10A C11A 67.8(4) . . . . ? C12A Zr1A C10A C11A -37.8(4) . . . . ? P1A Zr1A C10A C11A -20.7(4) . . . . ? C1A Zr1A C10A C14A -40.2(4) . . . . ? C2A Zr1A C10A C14A -10.7(5) . . . . ? C16A Zr1A C10A C14A -121.6(4) . . . . ? C15A Zr1A C10A C14A -139.6(4) . . . . ? C11A Zr1A C10A C14A 114.7(6) . . . . ? C17A Zr1A C10A C14A -142.9(3) . . . . ? C13A Zr1A C10A C14A 36.9(3) . . . . ? C19A Zr1A C10A C14A -171.2(4) . . . . ? C18A Zr1A C10A C14A -177.5(3) . . . . ? C12A Zr1A C10A C14A 76.8(4) . . . . ? P1A Zr1A C10A C14A 94.0(4) . . . . ? C14A C10A C11A C12A -0.7(5) . . . . ? Zr1A C10A C11A C12A 67.6(3) . . . . ? C14A C10A C11A Zr1A -68.3(3) . . . . ? C1A Zr1A C11A C10A 34.1(5) . . . . ? C2A Zr1A C11A C10A 82.8(5) . . . . ? C16A Zr1A C11A C10A -69.2(4) . . . . ? C14A Zr1A C11A C10A 37.3(4) . . . . ? C15A Zr1A C11A C10A -71.1(4) . . . . ? C17A Zr1A C11A C10A -107.2(4) . . . . ? C13A Zr1A C11A C10A 77.4(4) . . . . ? C19A Zr1A C11A C10A -101.5(4) . . . . ? C18A Zr1A C11A C10A -122.5(4) . . . . ? C12A Zr1A C11A C10A 113.6(5) . . . . ? P1A Zr1A C11A C10A 163.3(4) . . . . ? C1A Zr1A C11A C12A -79.4(4) . . . . ? C2A Zr1A C11A C12A -30.7(4) . . . . ? C10A Zr1A C11A C12A -113.6(5) . . . . ? C16A Zr1A C11A C12A 177.3(3) . . . . ? C14A Zr1A C11A C12A -76.3(4) . . . . ? C15A Zr1A C11A C12A 175.3(3) . . . . ? C17A Zr1A C11A C12A 139.2(3) . . . . ? C13A Zr1A C11A C12A -36.2(3) . . . . ? C19A Zr1A C11A C12A 144.9(4) . . . . ? C18A Zr1A C11A C12A 123.9(3) . . . . ? P1A Zr1A C11A C12A 49.8(3) . . . . ? C10A C11A C12A C13A -0.3(6) . . . . ? Zr1A C11A C12A C13A 65.5(3) . . . . ? C10A C11A C12A Zr1A -65.9(3) . . . . ? C1A Zr1A C12A C13A 7.7(4) . . . . ? C2A Zr1A C12A C13A 43.2(4) . . . . ? C10A Zr1A C12A C13A -78.2(4) . . . . ? C16A Zr1A C12A C13A -121.0(4) . . . . ? C14A Zr1A C12A C13A -37.3(3) . . . . ? C15A Zr1A C12A C13A -121.2(4) . . . . ? C11A Zr1A C12A C13A -115.8(5) . . . . ? C17A Zr1A C12A C13A 169.4(4) . . . . ? C19A Zr1A C12A C13A -151.4(4) . . . . ? C18A Zr1A C12A C13A 177.6(3) . . . . ? P1A Zr1A C12A C13A 116.1(4) . . . . ? C1A Zr1A C12A C11A 123.5(3) . . . . ? C2A Zr1A C12A C11A 158.9(3) . . . . ? C10A Zr1A C12A C11A 37.6(3) . . . . ? C16A Zr1A C12A C11A -5.2(6) . . . . ? C14A Zr1A C12A C11A 78.5(4) . . . . ? C15A Zr1A C12A C11A -5.5(4) . . . . ? C17A Zr1A C12A C11A -74.8(5) . . . . ? C13A Zr1A C12A C11A 115.8(5) . . . . ? C19A Zr1A C12A C11A -35.6(4) . . . . ? C18A Zr1A C12A C11A -66.6(4) . . . . ? P1A Zr1A C12A C11A -128.1(3) . . . . ? C11A C12A C13A C14A 1.2(5) . . . . ? Zr1A C12A C13A C14A 66.2(3) . . . . ? C11A C12A C13A Zr1A -65.0(3) . . . . ? C1A Zr1A C13A C14A 72.2(3) . . . . ? C2A Zr1A C13A C14A 105.9(3) . . . . ? C10A Zr1A C13A C14A -37.3(3) . . . . ? C16A Zr1A C13A C14A 11.0(6) . . . . ? C15A Zr1A C13A C14A -32.7(4) . . . . ? C11A Zr1A C13A C14A -77.7(4) . . . . ? C17A Zr1A C13A C14A 141.2(18) . . . . ? C19A Zr1A C13A C14A -76.2(4) . . . . ? C18A Zr1A C13A C14A -118.6(4) . . . . ? C12A Zr1A C13A C14A -114.5(5) . . . . ? P1A Zr1A C13A C14A -174.6(3) . . . . ? C1A Zr1A C13A C12A -173.4(4) . . . . ? C2A Zr1A C13A C12A -139.6(4) . . . . ? C10A Zr1A C13A C12A 77.1(4) . . . . ? C16A Zr1A C13A C12A 125.5(4) . . . . ? C14A Zr1A C13A C12A 114.5(5) . . . . ? C15A Zr1A C13A C12A 81.8(4) . . . . ? C11A Zr1A C13A C12A 36.8(4) . . . . ? C17A Zr1A C13A C12A -104.3(18) . . . . ? C19A Zr1A C13A C12A 38.3(5) . . . . ? C18A Zr1A C13A C12A -4.1(6) . . . . ? P1A Zr1A C13A C12A -60.1(4) . . . . ? C12A C13A C14A C10A -1.6(5) . . . . ? Zr1A C13A C14A C10A 65.6(3) . . . . ? C12A C13A C14A Zr1A -67.2(3) . . . . ? C11A C10A C14A C13A 1.4(5) . . . . ? Zr1A C10A C14A C13A -67.2(3) . . . . ? C11A C10A C14A Zr1A 68.6(3) . . . . ? C1A Zr1A C14A C13A -104.6(3) . . . . ? C2A Zr1A C14A C13A -73.9(3) . . . . ? C10A Zr1A C14A C13A 114.7(5) . . . . ? C16A Zr1A C14A C13A -174.0(3) . . . . ? C15A Zr1A C14A C13A 155.7(3) . . . . ? C11A Zr1A C14A C13A 77.7(4) . . . . ? C17A Zr1A C14A C13A -172.5(4) . . . . ? C19A Zr1A C14A C13A 124.7(3) . . . . ? C18A Zr1A C14A C13A 119.0(4) . . . . ? C12A Zr1A C14A C13A 37.0(3) . . . . ? P1A Zr1A C14A C13A 6.4(4) . . . . ? C1A Zr1A C14A C10A 140.6(4) . . . . ? C2A Zr1A C14A C10A 171.4(4) . . . . ? C16A Zr1A C14A C10A 71.3(4) . . . . ? C15A Zr1A C14A C10A 41.0(4) . . . . ? C11A Zr1A C14A C10A -37.0(4) . . . . ? C17A Zr1A C14A C10A 72.8(5) . . . . ? C13A Zr1A C14A C10A -114.7(5) . . . . ? C19A Zr1A C14A C10A 10.0(4) . . . . ? C18A Zr1A C14A C10A 4.3(6) . . . . ? C12A Zr1A C14A C10A -77.7(4) . . . . ? P1A Zr1A C14A C10A -108.3(4) . . . . ? C1A Zr1A C15A C16A 43.2(3) . . . . ? C2A Zr1A C15A C16A 18.5(4) . . . . ? C10A Zr1A C15A C16A 146.2(3) . . . . ? C14A Zr1A C15A C16A 125.3(3) . . . . ? C11A Zr1A C15A C16A 176.9(3) . . . . ? C17A Zr1A C15A C16A -36.9(3) . . . . ? C13A Zr1A C15A C16A 142.4(3) . . . . ? C19A Zr1A C15A C16A -113.9(4) . . . . ? C18A Zr1A C15A C16A -77.3(3) . . . . ? C12A Zr1A C15A C16A 179.8(3) . . . . ? P1A Zr1A C15A C16A -86.9(3) . . . . ? C1A Zr1A C15A C19A 157.1(3) . . . . ? C2A Zr1A C15A C19A 132.5(3) . . . . ? C10A Zr1A C15A C19A -99.9(3) . . . . ? C16A Zr1A C15A C19A 113.9(4) . . . . ? C14A Zr1A C15A C19A -120.8(3) . . . . ? C11A Zr1A C15A C19A -69.1(3) . . . . ? C17A Zr1A C15A C19A 77.1(3) . . . . ? C13A Zr1A C15A C19A -103.7(4) . . . . ? C18A Zr1A C15A C19A 36.6(3) . . . . ? C12A Zr1A C15A C19A -66.2(4) . . . . ? P1A Zr1A C15A C19A 27.1(4) . . . . ? C19A C15A C16A C17A -0.6(5) . . . . ? Zr1A C15A C16A C17A 67.3(3) . . . . ? C19A C15A C16A Zr1A -67.9(3) . . . . ? C1A Zr1A C16A C17A 108.4(3) . . . . ? C2A Zr1A C16A C17A 79.8(3) . . . . ? C10A Zr1A C16A C17A -149.6(3) . . . . ? C14A Zr1A C16A C17A 178.7(3) . . . . ? C15A Zr1A C16A C17A -114.9(4) . . . . ? C11A Zr1A C16A C17A -118.4(3) . . . . ? C13A Zr1A C16A C17A 171.9(4) . . . . ? C19A Zr1A C16A C17A -77.5(3) . . . . ? C18A Zr1A C16A C17A -37.6(3) . . . . ? C12A Zr1A C16A C17A -115.2(4) . . . . ? P1A Zr1A C16A C17A -1.8(3) . . . . ? C1A Zr1A C16A C15A -136.7(3) . . . . ? C2A Zr1A C16A C15A -165.3(3) . . . . ? C10A Zr1A C16A C15A -34.7(3) . . . . ? C14A Zr1A C16A C15A -66.5(3) . . . . ? C11A Zr1A C16A C15A -3.6(3) . . . . ? C17A Zr1A C16A C15A 114.9(4) . . . . ? C13A Zr1A C16A C15A -73.2(5) . . . . ? C19A Zr1A C16A C15A 37.4(3) . . . . ? C18A Zr1A C16A C15A 77.2(3) . . . . ? C12A Zr1A C16A C15A -0.3(5) . . . . ? P1A Zr1A C16A C15A 113.1(3) . . . . ? C15A C16A C17A C18A 0.7(5) . . . . ? Zr1A C16A C17A C18A 67.7(3) . . . . ? C15A C16A C17A Zr1A -66.9(3) . . . . ? C1A Zr1A C17A C16A -68.1(3) . . . . ? C2A Zr1A C17A C16A -102.0(3) . . . . ? C10A Zr1A C17A C16A 41.2(4) . . . . ? C14A Zr1A C17A C16A -2.5(5) . . . . ? C15A Zr1A C17A C16A 37.2(3) . . . . ? C11A Zr1A C17A C16A 84.6(3) . . . . ? C13A Zr1A C17A C16A -137.1(18) . . . . ? C19A Zr1A C17A C16A 77.5(3) . . . . ? C18A Zr1A C17A C16A 113.7(4) . . . . ? C12A Zr1A C17A C16A 127.6(4) . . . . ? P1A Zr1A C17A C16A 178.4(3) . . . . ? C1A Zr1A C17A C18A 178.1(3) . . . . ? C2A Zr1A C17A C18A 144.2(3) . . . . ? C10A Zr1A C17A C18A -72.5(4) . . . . ? C16A Zr1A C17A C18A -113.7(4) . . . . ? C14A Zr1A C17A C18A -116.2(4) . . . . ? C15A Zr1A C17A C18A -76.6(3) . . . . ? C11A Zr1A C17A C18A -29.1(4) . . . . ? C13A Zr1A C17A C18A 109.1(19) . . . . ? C19A Zr1A C17A C18A -36.2(3) . . . . ? C12A Zr1A C17A C18A 13.9(5) . . . . ? P1A Zr1A C17A C18A 64.7(3) . . . . ? C16A C17A C18A C19A -0.6(5) . . . . ? Zr1A C17A C18A C19A 66.2(3) . . . . ? C16A C17A C18A Zr1A -66.8(3) . . . . ? C1A Zr1A C18A C19A -117.9(3) . . . . ? C2A Zr1A C18A C19A -156.1(3) . . . . ? C10A Zr1A C18A C19A 12.1(4) . . . . ? C16A Zr1A C18A C19A -78.1(3) . . . . ? C14A Zr1A C18A C19A 9.5(5) . . . . ? C15A Zr1A C18A C19A -37.3(3) . . . . ? C11A Zr1A C18A C19A 42.3(3) . . . . ? C17A Zr1A C18A C19A -115.7(4) . . . . ? C13A Zr1A C18A C19A 74.7(5) . . . . ? C12A Zr1A C18A C19A 72.3(3) . . . . ? P1A Zr1A C18A C19A 134.6(3) . . . . ? C1A Zr1A C18A C17A -2.2(4) . . . . ? C2A Zr1A C18A C17A -40.4(3) . . . . ? C10A Zr1A C18A C17A 127.8(3) . . . . ? C16A Zr1A C18A C17A 37.6(3) . . . . ? C14A Zr1A C18A C17A 125.2(4) . . . . ? C15A Zr1A C18A C17A 78.4(3) . . . . ? C11A Zr1A C18A C17A 158.0(3) . . . . ? C13A Zr1A C18A C17A -169.6(4) . . . . ? C19A Zr1A C18A C17A 115.7(4) . . . . ? C12A Zr1A C18A C17A -172.0(3) . . . . ? P1A Zr1A C18A C17A -109.7(3) . . . . ? C17A C18A C19A C15A 0.2(5) . . . . ? Zr1A C18A C19A C15A 65.8(3) . . . . ? C17A C18A C19A Zr1A -65.6(3) . . . . ? C16A C15A C19A C18A 0.3(5) . . . . ? Zr1A C15A C19A C18A -66.8(3) . . . . ? C16A C15A C19A Zr1A 67.0(3) . . . . ? C1A Zr1A C19A C18A 84.7(4) . . . . ? C2A Zr1A C19A C18A 37.5(4) . . . . ? C10A Zr1A C19A C18A -169.2(3) . . . . ? C16A Zr1A C19A C18A 77.2(3) . . . . ? C14A Zr1A C19A C18A -174.5(3) . . . . ? C15A Zr1A C19A C18A 114.8(5) . . . . ? C11A Zr1A C19A C18A -137.8(3) . . . . ? C17A Zr1A C19A C18A 36.8(3) . . . . ? C13A Zr1A C19A C18A -139.0(3) . . . . ? C12A Zr1A C19A C18A -119.3(3) . . . . ? P1A Zr1A C19A C18A -43.3(3) . . . . ? C1A Zr1A C19A C15A -30.1(4) . . . . ? C2A Zr1A C19A C15A -77.3(4) . . . . ? C10A Zr1A C19A C15A 76.0(3) . . . . ? C16A Zr1A C19A C15A -37.6(3) . . . . ? C14A Zr1A C19A C15A 70.7(3) . . . . ? C11A Zr1A C19A C15A 107.4(3) . . . . ? C17A Zr1A C19A C15A -78.0(3) . . . . ? C13A Zr1A C19A C15A 106.2(3) . . . . ? C18A Zr1A C19A C15A -114.8(5) . . . . ? C12A Zr1A C19A C15A 125.9(3) . . . . ? P1A Zr1A C19A C15A -158.1(3) . . . . ? C1A C2A C21A C22A -90.6(8) . . . . ? Zr1A C2A C21A C22A 89.9(10) . . . . ? C1A C2A C21A C23 90.0(7) . . . . ? Zr1A C2A C21A C23 -89.5(10) . . . . ? C1A P2A C41A C46A 142.5(4) . . . . ? C51A P2A C41A C46A -98.9(4) . . . . ? C34A P2A C41A C46A 15.7(5) . . . . ? C1A P2A C41A C42A -42.9(4) . . . . ? C51A P2A C41A C42A 75.8(4) . . . . ? C34A P2A C41A C42A -169.6(4) . . . . ? C46A C41A C42A C43A 0.4(8) . . . . ? P2A C41A C42A C43A -174.5(4) . . . . ? C41A C42A C43A C44A -1.4(9) . . . . ? C42A C43A C44A C45A 1.8(10) . . . . ? C43A C44A C45A C46A -1.1(11) . . . . ? C42A C41A C46A C45A 0.4(8) . . . . ? P2A C41A C46A C45A 174.9(5) . . . . ? C44A C45A C46A C41A 0.0(10) . . . . ? C1A P2A C51A C56A -39.6(4) . . . . ? C41A P2A C51A C56A -160.3(4) . . . . ? C34A P2A C51A C56A 84.7(4) . . . . ? C1A P2A C51A C52A 140.1(4) . . . . ? C41A P2A C51A C52A 19.4(4) . . . . ? C34A P2A C51A C52A -95.6(4) . . . . ? C56A C51A C52A C53A -0.1(8) . . . . ? P2A C51A C52A C53A -179.8(5) . . . . ? C51A C52A C53A C54A 1.0(9) . . . . ? C52A C53A C54A C55A -1.7(10) . . . . ? C53A C54A C55A C56A 1.4(9) . . . . ? C52A C51A C56A C55A -0.2(7) . . . . ? P2A C51A C56A C55A 179.5(4) . . . . ? C54A C55A C56A C51A -0.5(8) . . . . ? C81A B1A C61A C66A 135.5(4) . . . . ? C91A B1A C61A C66A -103.0(5) . . . . ? C71A B1A C61A C66A 20.7(6) . . . . ? C81A B1A C61A C62A -51.0(5) . . . . ? C91A B1A C61A C62A 70.4(5) . . . . ? C71A B1A C61A C62A -165.8(4) . . . . ? C66A C61A C62A F62A 177.1(4) . . . . ? B1A C61A C62A F62A 2.8(6) . . . . ? C66A C61A C62A C63A -4.3(7) . . . . ? B1A C61A C62A C63A -178.6(4) . . . . ? F62A C62A C63A F63A 0.1(7) . . . . ? C61A C62A C63A F63A -178.5(4) . . . . ? F62A C62A C63A C64A -178.8(4) . . . . ? C61A C62A C63A C64A 2.7(8) . . . . ? F63A C63A C64A F64A 0.2(8) . . . . ? C62A C63A C64A F64A 179.1(4) . . . . ? F63A C63A C64A C65A -178.4(4) . . . . ? C62A C63A C64A C65A 0.5(8) . . . . ? F64A C64A C65A F65A 0.5(7) . . . . ? C63A C64A C65A F65A 179.1(4) . . . . ? F64A C64A C65A C66A 180.0(4) . . . . ? C63A C64A C65A C66A -1.5(7) . . . . ? C62A C61A C66A F66A -178.6(4) . . . . ? B1A C61A C66A F66A -4.7(7) . . . . ? C62A C61A C66A C65A 3.2(6) . . . . ? B1A C61A C66A C65A 177.1(4) . . . . ? F65A C65A C66A F66A 0.6(6) . . . . ? C64A C65A C66A F66A -178.8(4) . . . . ? F65A C65A C66A C61A 178.9(4) . . . . ? C64A C65A C66A C61A -0.5(7) . . . . ? C61A B1A C71A C76A -131.8(5) . . . . ? C81A B1A C71A C76A 105.4(5) . . . . ? C91A B1A C71A C76A -15.3(6) . . . . ? C61A B1A C71A C72A 54.6(5) . . . . ? C81A B1A C71A C72A -68.1(4) . . . . ? C91A B1A C71A C72A 171.2(4) . . . . ? C76A C71A C72A F72A -178.9(4) . . . . ? B1A C71A C72A F72A -4.4(6) . . . . ? C76A C71A C72A C73A 2.6(6) . . . . ? B1A C71A C72A C73A 177.1(4) . . . . ? F72A C72A C73A F73A 1.0(6) . . . . ? C71A C72A C73A F73A 179.5(4) . . . . ? F72A C72A C73A C74A 179.7(4) . . . . ? C71A C72A C73A C74A -1.8(7) . . . . ? F73A C73A C74A F74A -0.6(7) . . . . ? C72A C73A C74A F74A -179.3(4) . . . . ? F73A C73A C74A C75A 179.5(4) . . . . ? C72A C73A C74A C75A 0.8(7) . . . . ? F74A C74A C75A F75A -1.3(8) . . . . ? C73A C74A C75A F75A 178.7(5) . . . . ? F74A C74A C75A C76A 179.3(5) . . . . ? C73A C74A C75A C76A -0.8(8) . . . . ? C72A C71A C76A F76A 178.4(4) . . . . ? B1A C71A C76A F76A 4.6(7) . . . . ? C72A C71A C76A C75A -2.6(7) . . . . ? B1A C71A C76A C75A -176.5(5) . . . . ? F75A C75A C76A F76A 1.4(7) . . . . ? C74A C75A C76A F76A -179.1(4) . . . . ? F75A C75A C76A C71A -177.6(5) . . . . ? C74A C75A C76A C71A 1.9(8) . . . . ? C61A B1A C81A C82A -16.3(6) . . . . ? C91A B1A C81A C82A -132.4(4) . . . . ? C71A B1A C81A C82A 104.9(5) . . . . ? C61A B1A C81A C86A 168.1(4) . . . . ? C91A B1A C81A C86A 52.1(5) . . . . ? C71A B1A C81A C86A -70.7(5) . . . . ? C86A C81A C82A F82A 177.2(4) . . . . ? B1A C81A C82A F82A 1.3(6) . . . . ? C86A C81A C82A C83A -1.2(6) . . . . ? B1A C81A C82A C83A -177.1(4) . . . . ? F82A C82A C83A F83A 0.4(6) . . . . ? C81A C82A C83A F83A 178.9(4) . . . . ? F82A C82A C83A C84A -178.9(4) . . . . ? C81A C82A C83A C84A -0.4(7) . . . . ? F83A C83A C84A F84A 1.6(6) . . . . ? C82A C83A C84A F84A -179.1(4) . . . . ? F83A C83A C84A C85A -178.6(4) . . . . ? C82A C83A C84A C85A 0.7(6) . . . . ? F84A C84A C85A F85A -0.9(7) . . . . ? C83A C84A C85A F85A 179.3(4) . . . . ? F84A C84A C85A C86A -179.5(4) . . . . ? C83A C84A C85A C86A 0.6(7) . . . . ? F85A C85A C86A F86A -0.2(6) . . . . ? C84A C85A C86A F86A 178.4(4) . . . . ? F85A C85A C86A C81A 178.8(4) . . . . ? C84A C85A C86A C81A -2.6(7) . . . . ? C82A C81A C86A F86A -178.3(4) . . . . ? B1A C81A C86A F86A -2.1(6) . . . . ? C82A C81A C86A C85A 2.7(6) . . . . ? B1A C81A C86A C85A 178.9(4) . . . . ? C61A B1A C91A C92A 70.5(5) . . . . ? C81A B1A C91A C92A -166.2(4) . . . . ? C71A B1A C91A C92A -51.7(5) . . . . ? C61A B1A C91A C96A -103.0(5) . . . . ? C81A B1A C91A C96A 20.3(6) . . . . ? C71A B1A C91A C96A 134.9(4) . . . . ? C96A C91A C92A F92A 175.4(4) . . . . ? B1A C91A C92A F92A 1.1(6) . . . . ? C96A C91A C92A C93A -3.9(7) . . . . ? B1A C91A C92A C93A -178.3(4) . . . . ? F92A C92A C93A F93A 0.7(7) . . . . ? C91A C92A C93A F93A -180.0(4) . . . . ? F92A C92A C93A C94A -176.8(4) . . . . ? C91A C92A C93A C94A 2.5(8) . . . . ? F93A C93A C94A F94A 1.6(8) . . . . ? C92A C93A C94A F94A 179.1(4) . . . . ? F93A C93A C94A C95A -176.1(5) . . . . ? C92A C93A C94A C95A 1.3(8) . . . . ? F94A C94A C95A F95A -0.4(7) . . . . ? C93A C94A C95A F95A 177.3(5) . . . . ? F94A C94A C95A C96A 178.9(4) . . . . ? C93A C94A C95A C96A -3.4(8) . . . . ? F95A C95A C96A F96A -0.6(6) . . . . ? C94A C95A C96A F96A -179.9(4) . . . . ? F95A C95A C96A C91A -178.9(4) . . . . ? C94A C95A C96A C91A 1.8(7) . . . . ? C92A C91A C96A F96A -176.5(4) . . . . ? B1A C91A C96A F96A -2.7(7) . . . . ? C92A C91A C96A C95A 1.7(6) . . . . ? B1A C91A C96A C95A 175.6(4) . . . . ? C1B Zr1B P1B C33B 62.7(2) . . . . ? C2B Zr1B P1B C33B 57.6(2) . . . . ? C16B Zr1B P1B C33B -67.0(2) . . . . ? C15B Zr1B P1B C33B -28.0(2) . . . . ? C17B Zr1B P1B C33B -78.4(2) . . . . ? C11B Zr1B P1B C33B 150.1(2) . . . . ? C10B Zr1B P1B C33B 153.8(2) . . . . ? C14B Zr1B P1B C33B -168.4(2) . . . . ? C19B Zr1B P1B C33B -26.0(2) . . . . ? C13B Zr1B P1B C33B -157.4(2) . . . . ? C12B Zr1B P1B C33B 178.6(2) . . . . ? C18B Zr1B P1B C33B -54.7(2) . . . . ? C1B Zr1B P1B C32B -55.6(2) . . . . ? C2B Zr1B P1B C32B -60.6(2) . . . . ? C16B Zr1B P1B C32B 174.7(2) . . . . ? C15B Zr1B P1B C32B -146.3(2) . . . . ? C17B Zr1B P1B C32B 163.3(2) . . . . ? C11B Zr1B P1B C32B 31.8(2) . . . . ? C10B Zr1B P1B C32B 35.5(2) . . . . ? C14B Zr1B P1B C32B 73.3(2) . . . . ? C19B Zr1B P1B C32B -144.3(2) . . . . ? C13B Zr1B P1B C32B 84.3(2) . . . . ? C12B Zr1B P1B C32B 60.3(2) . . . . ? C18B Zr1B P1B C32B -173.0(2) . . . . ? C1B Zr1B P1B C31B -176.1(2) . . . . ? C2B Zr1B P1B C31B 178.9(2) . . . . ? C16B Zr1B P1B C31B 54.2(3) . . . . ? C15B Zr1B P1B C31B 93.2(2) . . . . ? C17B Zr1B P1B C31B 42.8(2) . . . . ? C11B Zr1B P1B C31B -88.7(2) . . . . ? C10B Zr1B P1B C31B -85.0(2) . . . . ? C14B Zr1B P1B C31B -47.2(2) . . . . ? C19B Zr1B P1B C31B 95.2(2) . . . . ? C13B Zr1B P1B C31B -36.2(2) . . . . ? C12B Zr1B P1B C31B -60.2(2) . . . . ? C18B Zr1B P1B C31B 66.6(2) . . . . ? C41B P2B C1B C2B -145.6(4) . . . . ? C34B P2B C1B C2B -21.9(5) . . . . ? C51B P2B C1B C2B 97.1(4) . . . . ? C41B P2B C1B Zr1B 48.8(5) . . . . ? C34B P2B C1B Zr1B 172.5(4) . . . . ? C51B P2B C1B Zr1B -68.5(5) . . . . ? C16B Zr1B C1B C2B 131.9(3) . . . . ? C15B Zr1B C1B C2B 111.3(3) . . . . ? C17B Zr1B C1B C2B 113.6(3) . . . . ? C11B Zr1B C1B C2B -95.8(3) . . . . ? C10B Zr1B C1B C2B -127.1(3) . . . . ? C14B Zr1B C1B C2B -146.7(2) . . . . ? C19B Zr1B C1B C2B 80.6(3) . . . . ? C13B Zr1B C1B C2B -126.8(3) . . . . ? C12B Zr1B C1B C2B -90.9(3) . . . . ? C18B Zr1B C1B C2B 76.9(3) . . . . ? P1B Zr1B C1B C2B -8.9(3) . . . . ? C2B Zr1B C1B P2B 168.9(6) . . . . ? C16B Zr1B C1B P2B -59.2(5) . . . . ? C15B Zr1B C1B P2B -79.8(4) . . . . ? C17B Zr1B C1B P2B -77.5(5) . . . . ? C11B Zr1B C1B P2B 73.1(4) . . . . ? C10B Zr1B C1B P2B 41.8(4) . . . . ? C14B Zr1B C1B P2B 22.2(5) . . . . ? C19B Zr1B C1B P2B -110.5(5) . . . . ? C13B Zr1B C1B P2B 42.1(5) . . . . ? C12B Zr1B C1B P2B 78.0(5) . . . . ? C18B Zr1B C1B P2B -114.2(4) . . . . ? P1B Zr1B C1B P2B 159.9(4) . . . . ? P2B C1B C2B C21B 9.1(8) . . . . ? Zr1B C1B C2B C21B -177.6(5) . . . . ? P2B C1B C2B Zr1B -173.2(4) . . . . ? C16B Zr1B C2B C1B -60.8(3) . . . . ? C15B Zr1B C2B C1B -66.3(3) . . . . ? C17B Zr1B C2B C1B -100.6(3) . . . . ? C11B Zr1B C2B C1B 84.4(3) . . . . ? C10B Zr1B C2B C1B 53.2(3) . . . . ? C14B Zr1B C2B C1B 45.7(3) . . . . ? C19B Zr1B C2B C1B -97.1(3) . . . . ? C13B Zr1B C2B C1B 91.7(3) . . . . ? C12B Zr1B C2B C1B 107.0(3) . . . . ? C18B Zr1B C2B C1B -117.7(3) . . . . ? P1B Zr1B C2B C1B 171.5(2) . . . . ? C1B Zr1B C2B C21B 175.7(10) . . . . ? C16B Zr1B C2B C21B 114.9(8) . . . . ? C15B Zr1B C2B C21B 109.4(8) . . . . ? C17B Zr1B C2B C21B 75.1(9) . . . . ? C11B Zr1B C2B C21B -100.0(8) . . . . ? C10B Zr1B C2B C21B -131.1(8) . . . . ? C14B Zr1B C2B C21B -138.7(8) . . . . ? C19B Zr1B C2B C21B 78.6(8) . . . . ? C13B Zr1B C2B C21B -92.6(8) . . . . ? C12B Zr1B C2B C21B -77.3(8) . . . . ? C18B Zr1B C2B C21B 57.9(8) . . . . ? P1B Zr1B C2B C21B -12.8(8) . . . . ? C1B Zr1B C10B C11B 102.9(3) . . . . ? C2B Zr1B C10B C11B 76.1(3) . . . . ? C16B Zr1B C10B C11B -154.7(3) . . . . ? C15B Zr1B C10B C11B 174.9(2) . . . . ? C17B Zr1B C10B C11B -124.1(3) . . . . ? C14B Zr1B C10B C11B -114.3(4) . . . . ? C19B Zr1B C10B C11B 172.6(3) . . . . ? C13B Zr1B C10B C11B -76.9(3) . . . . ? C12B Zr1B C10B C11B -37.1(3) . . . . ? C18B Zr1B C10B C11B -121.0(3) . . . . ? P1B Zr1B C10B C11B -6.9(3) . . . . ? C1B Zr1B C10B C14B -142.8(3) . . . . ? C2B Zr1B C10B C14B -169.5(3) . . . . ? C16B Zr1B C10B C14B -40.3(3) . . . . ? C15B Zr1B C10B C14B -70.8(3) . . . . ? C17B Zr1B C10B C14B -9.8(3) . . . . ? C11B Zr1B C10B C14B 114.3(4) . . . . ? C19B Zr1B C10B C14B -73.0(4) . . . . ? C13B Zr1B C10B C14B 37.4(3) . . . . ? C12B Zr1B C10B C14B 77.2(3) . . . . ? C18B Zr1B C10B C14B -6.7(4) . . . . ? P1B Zr1B C10B C14B 107.4(2) . . . . ? C14B C10B C11B C12B 0.7(5) . . . . ? Zr1B C10B C11B C12B 68.1(3) . . . . ? C14B C10B C11B Zr1B -67.4(3) . . . . ? C1B Zr1B C11B C12B 171.9(3) . . . . ? C2B Zr1B C11B C12B 138.4(3) . . . . ? C16B Zr1B C11B C12B -80.5(3) . . . . ? C15B Zr1B C11B C12B -123.3(3) . . . . ? C17B Zr1B C11B C12B -37.0(4) . . . . ? C10B Zr1B C11B C12B -114.1(4) . . . . ? C14B Zr1B C11B C12B -76.8(3) . . . . ? C19B Zr1B C11B C12B 119(2) . . . . ? C13B Zr1B C11B C12B -36.2(2) . . . . ? C18B Zr1B C11B C12B 4.7(5) . . . . ? P1B Zr1B C11B C12B 59.9(3) . . . . ? C1B Zr1B C11B C10B -74.0(3) . . . . ? C2B Zr1B C11B C10B -107.4(3) . . . . ? C16B Zr1B C11B C10B 33.7(4) . . . . ? C15B Zr1B C11B C10B -9.2(4) . . . . ? C17B Zr1B C11B C10B 77.1(3) . . . . ? C14B Zr1B C11B C10B 37.4(2) . . . . ? C19B Zr1B C11B C10B -126(2) . . . . ? C13B Zr1B C11B C10B 77.9(3) . . . . ? C12B Zr1B C11B C10B 114.1(4) . . . . ? C18B Zr1B C11B C10B 118.8(4) . . . . ? P1B Zr1B C11B C10B 174.0(3) . . . . ? C10B C11B C12B C13B -1.1(5) . . . . ? Zr1B C11B C12B C13B 66.1(3) . . . . ? C10B C11B C12B Zr1B -67.2(3) . . . . ? C1B Zr1B C12B C13B -125.2(3) . . . . ? C2B Zr1B C12B C13B -162.9(3) . . . . ? C16B Zr1B C12B C13B 5.5(3) . . . . ? C15B Zr1B C12B C13B 2.9(5) . . . . ? C17B Zr1B C12B C13B 36.4(3) . . . . ? C11B Zr1B C12B C13B -115.8(4) . . . . ? C10B Zr1B C12B C13B -78.2(3) . . . . ? C14B Zr1B C12B C13B -37.4(3) . . . . ? C19B Zr1B C12B C13B 72.1(4) . . . . ? C18B Zr1B C12B C13B 66.8(3) . . . . ? P1B Zr1B C12B C13B 129.1(3) . . . . ? C1B Zr1B C12B C11B -9.4(3) . . . . ? C2B Zr1B C12B C11B -47.0(3) . . . . ? C16B Zr1B C12B C11B 121.4(3) . . . . ? C15B Zr1B C12B C11B 118.7(4) . . . . ? C17B Zr1B C12B C11B 152.2(3) . . . . ? C10B Zr1B C12B C11B 37.6(3) . . . . ? C14B Zr1B C12B C11B 78.5(3) . . . . ? C19B Zr1B C12B C11B -172.0(3) . . . . ? C13B Zr1B C12B C11B 115.8(4) . . . . ? C18B Zr1B C12B C11B -177.4(3) . . . . ? P1B Zr1B C12B C11B -115.1(3) . . . . ? C11B C12B C13B C14B 1.0(5) . . . . ? Zr1B C12B C13B C14B 66.5(3) . . . . ? C11B C12B C13B Zr1B -65.4(3) . . . . ? C1B Zr1B C13B C12B 76.9(3) . . . . ? C2B Zr1B C13B C12B 27.3(4) . . . . ? C16B Zr1B C13B C12B -175.2(3) . . . . ? C15B Zr1B C13B C12B -178.4(3) . . . . ? C17B Zr1B C13B C12B -144.1(3) . . . . ? C11B Zr1B C13B C12B 36.5(3) . . . . ? C10B Zr1B C13B C12B 77.2(3) . . . . ? C14B Zr1B C13B C12B 114.7(4) . . . . ? C19B Zr1B C13B C12B -141.0(3) . . . . ? C18B Zr1B C13B C12B -124.1(3) . . . . ? P1B Zr1B C13B C12B -47.9(3) . . . . ? C1B Zr1B C13B C14B -37.9(3) . . . . ? C2B Zr1B C13B C14B -87.5(3) . . . . ? C16B Zr1B C13B C14B 70.1(3) . . . . ? C15B Zr1B C13B C14B 66.8(3) . . . . ? C17B Zr1B C13B C14B 101.1(3) . . . . ? C11B Zr1B C13B C14B -78.3(3) . . . . ? C10B Zr1B C13B C14B -37.6(3) . . . . ? C19B Zr1B C13B C14B 104.2(3) . . . . ? C12B Zr1B C13B C14B -114.7(4) . . . . ? C18B Zr1B C13B C14B 121.2(3) . . . . ? P1B Zr1B C13B C14B -162.7(3) . . . . ? C11B C10B C14B C13B -0.1(5) . . . . ? Zr1B C10B C14B C13B -67.0(3) . . . . ? C11B C10B C14B Zr1B 66.9(3) . . . . ? C12B C13B C14B C10B -0.6(5) . . . . ? Zr1B C13B C14B C10B 66.3(3) . . . . ? C12B C13B C14B Zr1B -66.9(3) . . . . ? C1B Zr1B C14B C10B 38.3(3) . . . . ? C2B Zr1B C14B C10B 14.0(3) . . . . ? C16B Zr1B C14B C10B 139.8(3) . . . . ? C15B Zr1B C14B C10B 120.9(3) . . . . ? C17B Zr1B C14B C10B 171.4(3) . . . . ? C11B Zr1B C14B C10B -37.3(3) . . . . ? C19B Zr1B C14B C10B 141.0(3) . . . . ? C13B Zr1B C14B C10B -114.0(4) . . . . ? C12B Zr1B C14B C10B -77.4(3) . . . . ? C18B Zr1B C14B C10B 176.2(3) . . . . ? P1B Zr1B C14B C10B -93.0(3) . . . . ? C1B Zr1B C14B C13B 152.3(3) . . . . ? C2B Zr1B C14B C13B 128.0(3) . . . . ? C16B Zr1B C14B C13B -106.2(3) . . . . ? C15B Zr1B C14B C13B -125.1(3) . . . . ? C17B Zr1B C14B C13B -74.6(3) . . . . ? C11B Zr1B C14B C13B 76.7(3) . . . . ? C10B Zr1B C14B C13B 114.0(4) . . . . ? C19B Zr1B C14B C13B -105.0(3) . . . . ? C12B Zr1B C14B C13B 36.6(3) . . . . ? C18B Zr1B C14B C13B -69.8(3) . . . . ? P1B Zr1B C14B C13B 21.0(3) . . . . ? C1B Zr1B C15B C19B -105.3(3) . . . . ? C2B Zr1B C15B C19B -74.2(3) . . . . ? C16B Zr1B C15B C19B 114.3(4) . . . . ? C17B Zr1B C15B C19B 76.8(3) . . . . ? C11B Zr1B C15B C19B -172.4(3) . . . . ? C10B Zr1B C15B C19B -177.9(3) . . . . ? C14B Zr1B C15B C19B 150.7(3) . . . . ? C13B Zr1B C15B C19B 120.4(3) . . . . ? C12B Zr1B C15B C19B 118.7(4) . . . . ? C18B Zr1B C15B C19B 36.9(3) . . . . ? P1B Zr1B C15B C19B 3.9(3) . . . . ? C1B Zr1B C15B C16B 140.3(3) . . . . ? C2B Zr1B C15B C16B 171.4(3) . . . . ? C17B Zr1B C15B C16B -37.6(3) . . . . ? C11B Zr1B C15B C16B 73.3(4) . . . . ? C10B Zr1B C15B C16B 67.7(3) . . . . ? C14B Zr1B C15B C16B 36.4(3) . . . . ? C19B Zr1B C15B C16B -114.3(4) . . . . ? C13B Zr1B C15B C16B 6.1(4) . . . . ? C12B Zr1B C15B C16B 4.3(5) . . . . ? C18B Zr1B C15B C16B -77.4(3) . . . . ? P1B Zr1B C15B C16B -110.5(3) . . . . ? C19B C15B C16B C17B 0.9(5) . . . . ? Zr1B C15B C16B C17B 68.3(3) . . . . ? C19B C15B C16B Zr1B -67.4(3) . . . . ? C1B Zr1B C16B C15B -40.3(3) . . . . ? C2B Zr1B C16B C15B -10.4(4) . . . . ? C17B Zr1B C16B C15B 113.9(5) . . . . ? C11B Zr1B C16B C15B -141.0(3) . . . . ? C10B Zr1B C16B C15B -123.4(3) . . . . ? C14B Zr1B C16B C15B -144.0(3) . . . . ? C19B Zr1B C16B C15B 37.1(3) . . . . ? C13B Zr1B C16B C15B -174.8(3) . . . . ? C12B Zr1B C16B C15B -177.7(3) . . . . ? C18B Zr1B C16B C15B 77.2(3) . . . . ? P1B Zr1B C16B C15B 92.3(3) . . . . ? C1B Zr1B C16B C17B -154.2(3) . . . . ? C2B Zr1B C16B C17B -124.3(3) . . . . ? C15B Zr1B C16B C17B -113.9(5) . . . . ? C11B Zr1B C16B C17B 105.1(3) . . . . ? C10B Zr1B C16B C17B 122.7(3) . . . . ? C14B Zr1B C16B C17B 102.1(3) . . . . ? C19B Zr1B C16B C17B -76.8(3) . . . . ? C13B Zr1B C16B C17B 71.3(3) . . . . ? C12B Zr1B C16B C17B 68.4(4) . . . . ? C18B Zr1B C16B C17B -36.7(3) . . . . ? P1B Zr1B C16B C17B -21.6(4) . . . . ? C15B C16B C17B C18B -0.4(5) . . . . ? Zr1B C16B C17B C18B 67.8(3) . . . . ? C15B C16B C17B Zr1B -68.2(3) . . . . ? C1B Zr1B C17B C18B -79.8(4) . . . . ? C2B Zr1B C17B C18B -32.4(4) . . . . ? C16B Zr1B C17B C18B -114.6(4) . . . . ? C15B Zr1B C17B C18B -77.0(3) . . . . ? C11B Zr1B C17B C18B 141.0(3) . . . . ? C10B Zr1B C17B C18B 177.1(3) . . . . ? C14B Zr1B C17B C18B 171.9(3) . . . . ? C19B Zr1B C17B C18B -36.7(3) . . . . ? C13B Zr1B C17B C18B 140.3(3) . . . . ? C12B Zr1B C17B C18B 121.9(3) . . . . ? P1B Zr1B C17B C18B 48.2(3) . . . . ? C1B Zr1B C17B C16B 34.8(4) . . . . ? C2B Zr1B C17B C16B 82.2(4) . . . . ? C15B Zr1B C17B C16B 37.6(3) . . . . ? C11B Zr1B C17B C16B -104.4(3) . . . . ? C10B Zr1B C17B C16B -68.3(3) . . . . ? C14B Zr1B C17B C16B -73.5(3) . . . . ? C19B Zr1B C17B C16B 77.9(3) . . . . ? C13B Zr1B C17B C16B -105.0(3) . . . . ? C12B Zr1B C17B C16B -123.5(3) . . . . ? C18B Zr1B C17B C16B 114.6(4) . . . . ? P1B Zr1B C17B C16B 162.8(3) . . . . ? C16B C17B C18B C19B -0.2(5) . . . . ? Zr1B C17B C18B C19B 65.7(3) . . . . ? C16B C17B C18B Zr1B -65.9(3) . . . . ? C1B Zr1B C18B C17B 122.5(3) . . . . ? C2B Zr1B C18B C17B 157.1(3) . . . . ? C16B Zr1B C18B C17B 37.5(3) . . . . ? C15B Zr1B C18B C17B 78.4(3) . . . . ? C11B Zr1B C18B C17B -72.4(4) . . . . ? C10B Zr1B C18B C17B -5.1(5) . . . . ? C14B Zr1B C18B C17B -9.1(3) . . . . ? C19B Zr1B C18B C17B 115.4(4) . . . . ? C13B Zr1B C18B C17B -40.0(3) . . . . ? C12B Zr1B C18B C17B -69.6(3) . . . . ? P1B Zr1B C18B C17B -130.2(3) . . . . ? C1B Zr1B C18B C19B 7.1(4) . . . . ? C2B Zr1B C18B C19B 41.7(3) . . . . ? C16B Zr1B C18B C19B -77.9(3) . . . . ? C15B Zr1B C18B C19B -37.1(3) . . . . ? C17B Zr1B C18B C19B -115.4(4) . . . . ? C11B Zr1B C18B C19B 172.2(3) . . . . ? C10B Zr1B C18B C19B -120.5(4) . . . . ? C14B Zr1B C18B C19B -124.6(3) . . . . ? C13B Zr1B C18B C19B -155.4(3) . . . . ? C12B Zr1B C18B C19B 175.0(3) . . . . ? P1B Zr1B C18B C19B 114.4(3) . . . . ? C16B C15B C19B C18B -1.1(5) . . . . ? Zr1B C15B C19B C18B -67.1(3) . . . . ? C16B C15B C19B Zr1B 66.0(3) . . . . ? C17B C18B C19B C15B 0.8(5) . . . . ? Zr1B C18B C19B C15B 66.1(3) . . . . ? C17B C18B C19B Zr1B -65.3(3) . . . . ? C1B Zr1B C19B C15B 71.3(3) . . . . ? C2B Zr1B C19B C15B 104.7(3) . . . . ? C16B Zr1B C19B C15B -37.5(3) . . . . ? C17B Zr1B C19B C15B -78.3(3) . . . . ? C11B Zr1B C19B C15B 124(2) . . . . ? C10B Zr1B C19B C15B 3.7(5) . . . . ? C14B Zr1B C19B C15B -38.9(4) . . . . ? C13B Zr1B C19B C15B -82.1(3) . . . . ? C12B Zr1B C19B C15B -123.6(3) . . . . ? C18B Zr1B C19B C15B -114.7(4) . . . . ? P1B Zr1B C19B C15B -176.7(3) . . . . ? C1B Zr1B C19B C18B -173.9(3) . . . . ? C2B Zr1B C19B C18B -140.6(3) . . . . ? C16B Zr1B C19B C18B 77.2(3) . . . . ? C15B Zr1B C19B C18B 114.7(4) . . . . ? C17B Zr1B C19B C18B 36.4(3) . . . . ? C11B Zr1B C19B C18B -121(2) . . . . ? C10B Zr1B C19B C18B 118.4(4) . . . . ? C14B Zr1B C19B C18B 75.8(4) . . . . ? C13B Zr1B C19B C18B 32.6(4) . . . . ? C12B Zr1B C19B C18B -8.9(5) . . . . ? P1B Zr1B C19B C18B -62.0(3) . . . . ? C1B C2B C21B C22B -92.5(7) . . . . ? Zr1B C2B C21B C22B 93.1(9) . . . . ? C1B C2B C21B C23B 87.7(6) . . . . ? Zr1B C2B C21B C23B -86.7(9) . . . . ? C1B P2B C41B C46B 140.1(4) . . . . ? C34B P2B C41B C46B 13.2(4) . . . . ? C51B P2B C41B C46B -103.4(4) . . . . ? C1B P2B C41B C42B -43.2(4) . . . . ? C34B P2B C41B C42B -170.0(4) . . . . ? C51B P2B C41B C42B 73.3(4) . . . . ? C46B C41B C42B C43B -1.5(7) . . . . ? P2B C41B C42B C43B -178.4(4) . . . . ? C41B C42B C43B C44B -0.5(8) . . . . ? C42B C43B C44B C45B 1.5(8) . . . . ? C43B C44B C45B C46B -0.5(8) . . . . ? C42B C41B C46B C45B 2.5(7) . . . . ? P2B C41B C46B C45B 179.2(4) . . . . ? C44B C45B C46B C41B -1.5(8) . . . . ? C1B P2B C51B C52B 129.4(4) . . . . ? C41B P2B C51B C52B 9.5(4) . . . . ? C34B P2B C51B C52B -107.6(4) . . . . ? C1B P2B C51B C56B -47.4(4) . . . . ? C41B P2B C51B C56B -167.3(3) . . . . ? C34B P2B C51B C56B 75.7(4) . . . . ? C56B C51B C52B C53B 2.7(7) . . . . ? P2B C51B C52B C53B -174.0(4) . . . . ? C51B C52B C53B C54B -0.6(8) . . . . ? C52B C53B C54B C55B -2.4(9) . . . . ? C53B C54B C55B C56B 3.4(8) . . . . ? C54B C55B C56B C51B -1.3(7) . . . . ? C52B C51B C56B C55B -1.7(7) . . . . ? P2B C51B C56B C55B 175.1(3) . . . . ? C71B B1B C61B C62B -164.0(4) . . . . ? C91B B1B C61B C62B 73.8(4) . . . . ? C81B B1B C61B C62B -48.8(5) . . . . ? C71B B1B C61B C66B 24.0(6) . . . . ? C91B B1B C61B C66B -98.2(4) . . . . ? C81B B1B C61B C66B 139.2(4) . . . . ? C66B C61B C62B F62B 176.5(4) . . . . ? B1B C61B C62B F62B 3.4(6) . . . . ? C66B C61B C62B C63B -3.8(6) . . . . ? B1B C61B C62B C63B -176.8(4) . . . . ? F62B C62B C63B F63B 1.7(6) . . . . ? C61B C62B C63B F63B -178.1(4) . . . . ? F62B C62B C63B C64B -177.8(4) . . . . ? C61B C62B C63B C64B 2.4(7) . . . . ? F63B C63B C64B F64B -0.9(7) . . . . ? C62B C63B C64B F64B 178.6(4) . . . . ? F63B C63B C64B C65B -179.4(4) . . . . ? C62B C63B C64B C65B 0.1(7) . . . . ? F64B C64B C65B F65B -0.3(6) . . . . ? C63B C64B C65B F65B 178.2(4) . . . . ? F64B C64B C65B C66B -179.3(4) . . . . ? C63B C64B C65B C66B -0.9(6) . . . . ? F65B C65B C66B F66B 1.1(6) . . . . ? C64B C65B C66B F66B -179.8(4) . . . . ? F65B C65B C66B C61B -179.8(4) . . . . ? C64B C65B C66B C61B -0.8(7) . . . . ? C62B C61B C66B F66B -178.1(4) . . . . ? B1B C61B C66B F66B -5.6(6) . . . . ? C62B C61B C66B C65B 2.9(6) . . . . ? B1B C61B C66B C65B 175.4(4) . . . . ? C91B B1B C71B C72B -22.4(6) . . . . ? C61B B1B C71B C72B -137.8(4) . . . . ? C81B B1B C71B C72B 100.8(4) . . . . ? C91B B1B C71B C76B 163.4(4) . . . . ? C61B B1B C71B C76B 48.0(5) . . . . ? C81B B1B C71B C76B -73.5(4) . . . . ? C76B C71B C72B F72B 177.7(4) . . . . ? B1B C71B C72B F72B 3.1(7) . . . . ? C76B C71B C72B C73B -3.5(6) . . . . ? B1B C71B C72B C73B -178.2(4) . . . . ? F72B C72B C73B F73B 0.1(6) . . . . ? C71B C72B C73B F73B -178.8(4) . . . . ? F72B C72B C73B C74B 180.0(4) . . . . ? C71B C72B C73B C74B 1.2(8) . . . . ? F73B C73B C74B F74B -0.3(7) . . . . ? C72B C73B C74B F74B 179.7(4) . . . . ? F73B C73B C74B C75B -179.3(4) . . . . ? C72B C73B C74B C75B 0.8(7) . . . . ? F74B C74B C75B F75B -1.0(7) . . . . ? C73B C74B C75B F75B 177.9(4) . . . . ? F74B C74B C75B C76B -178.9(4) . . . . ? C73B C74B C75B C76B 0.0(7) . . . . ? F75B C75B C76B F76B 0.6(6) . . . . ? C74B C75B C76B F76B 178.5(4) . . . . ? F75B C75B C76B C71B 179.2(4) . . . . ? C74B C75B C76B C71B -2.9(7) . . . . ? C72B C71B C76B F76B -177.0(4) . . . . ? B1B C71B C76B F76B -2.0(6) . . . . ? C72B C71B C76B C75B 4.4(7) . . . . ? B1B C71B C76B C75B 179.4(4) . . . . ? C71B B1B C81B C82B 99.8(4) . . . . ? C91B B1B C81B C82B -137.6(4) . . . . ? C61B B1B C81B C82B -22.5(5) . . . . ? C71B B1B C81B C86B -74.4(4) . . . . ? C91B B1B C81B C86B 48.3(5) . . . . ? C61B B1B C81B C86B 163.4(3) . . . . ? C86B C81B C82B F82B 177.7(3) . . . . ? B1B C81B C82B F82B 3.2(6) . . . . ? C86B C81B C82B C83B -1.6(6) . . . . ? B1B C81B C82B C83B -176.1(4) . . . . ? F82B C82B C83B F83B -0.8(6) . . . . ? C81B C82B C83B F83B 178.5(4) . . . . ? F82B C82B C83B C84B 179.1(4) . . . . ? C81B C82B C83B C84B -1.5(7) . . . . ? F83B C83B C84B F84B 0.9(7) . . . . ? C82B C83B C84B F84B -179.1(4) . . . . ? F83B C83B C84B C85B -177.5(4) . . . . ? C82B C83B C84B C85B 2.6(7) . . . . ? F84B C84B C85B F85B -0.4(7) . . . . ? C83B C84B C85B F85B 177.9(4) . . . . ? F84B C84B C85B C86B -178.7(4) . . . . ? C83B C84B C85B C86B -0.4(7) . . . . ? F85B C85B C86B F86B -0.2(6) . . . . ? C84B C85B C86B F86B 178.1(4) . . . . ? F85B C85B C86B C81B 178.6(4) . . . . ? C84B C85B C86B C81B -3.1(7) . . . . ? C82B C81B C86B F86B -177.3(3) . . . . ? B1B C81B C86B F86B -2.4(6) . . . . ? C82B C81B C86B C85B 4.0(6) . . . . ? B1B C81B C86B C85B 178.9(4) . . . . ? C71B B1B C91B C92B 137.7(4) . . . . ? C61B B1B C91B C92B -99.9(4) . . . . ? C81B B1B C91B C92B 21.7(5) . . . . ? C71B B1B C91B C96B -49.1(5) . . . . ? C61B B1B C91B C96B 73.3(4) . . . . ? C81B B1B C91B C96B -165.1(3) . . . . ? C96B C91B C92B F92B -177.5(3) . . . . ? B1B C91B C92B F92B -3.9(6) . . . . ? C96B C91B C92B C93B 2.9(6) . . . . ? B1B C91B C92B C93B 176.5(4) . . . . ? F92B C92B C93B F93B -0.4(6) . . . . ? C91B C92B C93B F93B 179.2(4) . . . . ? F92B C92B C93B C94B 179.9(4) . . . . ? C91B C92B C93B C94B -0.4(6) . . . . ? F93B C93B C94B F94B 0.3(6) . . . . ? C92B C93B C94B F94B 180.0(4) . . . . ? F93B C93B C94B C95B 179.4(4) . . . . ? C92B C93B C94B C95B -1.0(6) . . . . ? F94B C94B C95B F95B 0.0(6) . . . . ? C93B C94B C95B F95B -179.0(4) . . . . ? F94B C94B C95B C96B 178.7(4) . . . . ? C93B C94B C95B C96B -0.3(6) . . . . ? F95B C95B C96B F96B 0.2(5) . . . . ? C94B C95B C96B F96B -178.5(4) . . . . ? F95B C95B C96B C91B -178.1(4) . . . . ? C94B C95B C96B C91B 3.2(6) . . . . ? C92B C91B C96B F96B 177.5(3) . . . . ? B1B C91B C96B F96B 3.3(5) . . . . ? C92B C91B C96B C95B -4.3(6) . . . . ? B1B C91B C96B C95B -178.4(4) . . . . ? _diffrn_measured_fraction_theta_max 0.995 _diffrn_reflns_theta_full 27.87 _diffrn_measured_fraction_theta_full 0.995 _refine_diff_density_max 0.945 _refine_diff_density_min -0.574 _refine_diff_density_rms 0.056