data_hmhpen_for_Helen_Hoyt_@_-1 #----------------------------------------------------------------------------- _audit_creation_date 'Tue Mar 11 16:52:34 2003' _audit_creation_method 'by teXsan' _audit_update_record ? #----------------------------------------------------------------------------- # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #----------------------------------------------------------------------------- # SUBMISSION DETAILS _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' ENTER JOURNAL NAME HERE' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #----------------------------------------------------------------------------- # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #----------------------------------------------------------------------------- # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; The zirconium complex crystallizes as pale yellow tablets from a diethyl ether solution. There are two molecules in the acentric, monoclinic space group P2$_1$. The correct enantiomorph of the space group was determined by comparison of the intensities of Friedel pairs of reflections. The correct geometry is shown in the Figures. As expected, the zirconium is coordinated by a $t$-butyl amide, a pentyl ligand and the chelating Cp moiety. The Cp moiety carbon atoms were refined with isotropic thermal parameters. Anisotropic refinement of these carbons led to several of them having non-positive definite thermal displacement parameters. Attempts at improving the absorption correction of the data did not remedy this problem. The bond lengths and angles within the moleucle are apparently normal. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES SIR97: Altomare, A., Burla, M. C., Camalli, M., Cascarano, G., Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G., & Spagna, R. SIR97: A new tool for crystal structure determination and refinement. J. App. Cryst. (1998) SMART v5.052d: Area-Detector Software Package, Bruker Analytical X-ray Systems, Inc.: Madison, WI, (1995-99) SAINT: SAX Area-Dectector Integration Program, V5.04; Siemens Industrial Automation, Inc.: Madison, WI, (1995) teXsan: Crystal Structure Analysis Package, Molecular Structure Corporation, (1985 & 1992). ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #----------------------------------------------------------------------------- # CHEMICAL DATA _chemical_formula_sum 'C29 H45 N Zr ' _chemical_formula_moiety 'C29 H45 N Zr ' _chemical_formula_weight 498.90 _chemical_melting_point ? #----------------------------------------------------------------------------- # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21 ' _symmetry_Int_Tables_number 4 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 10.627(1) _cell_length_b 12.109(1) _cell_length_c 10.746(1) _cell_angle_alpha 90 _cell_angle_beta 113.193(1) _cell_angle_gamma 90 _cell_volume 1271.2(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 2527 _cell_measurement_theta_min 2.7 _cell_measurement_theta_max 23.4 _cell_measurement_temperature 118.2 #----------------------------------------------------------------------------- _exptl_crystal_description 'tablet' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.150 _exptl_crystal_size_mid 0.150 _exptl_crystal_size_min 0.110 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.303 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 532.00 _exptl_absorpt_coefficient_mu 0.448 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Blessing, 1995' _exptl_absorpt_correction_T_min 0.571 _exptl_absorpt_correction_T_max 0.952 #----------------------------------------------------------------------------- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'SMART CCD' _diffrn_measurement_method \w-scan _diffrn_ambient_temperature 118.2 _diffrn_reflns_number 2227 _diffrn_reflns_av_R_equivalents 0.049 _diffrn_reflns_theta_min 2.06 _diffrn_reflns_theta_max 24.80 _diffrn_measured_fraction_theta_max 0.9635 _diffrn_reflns_theta_full 24.80 _diffrn_measured_fraction_theta_full 0.9635 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_limit_l_max 11 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? #----------------------------------------------------------------------------- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.5 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _atom_sites_solution_primary direct _reflns_number_total 2221 _reflns_number_gt 1943 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0609 _refine_ls_wR_factor_gt 0.0750 _refine_ls_R_factor_all 0.0717 _refine_ls_wR_factor_ref 0.0764 _refine_ls_hydrogen_treatment noref _refine_ls_matrix_type full _refine_ls_number_reflns 1943 _refine_ls_number_parameters 179 _refine_ls_number_restraints 0 _refine_ls_goodness_of_fit_ref 2.230 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0142 _refine_diff_density_max 0.72 _refine_diff_density_min -1.18 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? #----------------------------------------------------------------------------- # COMPUTATION AND REFINEMENT PROGRAMS _computing_data_collection 'Bruker SMART v5.0' _computing_cell_refinement 'Bruker SAINT v5.04' _computing_data_reduction 'Bruker SAINT v5.04' _computing_structure_solution 'SIR97' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' _computing_molecular_graphics ? #----------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Zr' 'Zr' -2.967 0.560 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'N' 'N' 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'C' 'C' 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'H' 'H' 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; #----------------------------------------------------------------------------- # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr1 Zr 0.29967(9) 0.1332 0.58986(9) 0.0161(2) Uani 1.00 d . . . N1 N 0.4002(10) 0.0675(8) 0.7773(9) 0.023(3) Uani 1.00 d . . . C1 C 0.395(1) -0.0156(9) 0.879(1) 0.019(3) Uani 1.00 d . . . C2 C 0.498(1) 0.021(1) 1.024(1) 0.036(4) Uani 1.00 d . . . C3 C 0.445(1) -0.128(1) 0.848(1) 0.032(4) Uani 1.00 d . . . C4 C 0.254(1) -0.0212(10) 0.878(1) 0.026(4) Uani 1.00 d . . . C5 C 0.146(1) 0.2238(10) 0.652(1) 0.024(3) Uani 1.00 d . . . C6 C 0.194(1) 0.2889(9) 0.787(1) 0.021(3) Uani 1.00 d . . . C7 C 0.080(1) 0.3176(9) 0.837(1) 0.025(3) Uani 1.00 d . . . C8 C 0.132(1) 0.374(1) 0.974(1) 0.023(3) Uani 1.00 d . . . C9 C 0.016(2) 0.407(1) 1.019(1) 0.033(5) Uani 1.00 d . . . C10 C 0.342(1) 0.3089(10) 0.492(1) 0.023(3) Uiso 1.00 d . . . C11 C 0.411(1) 0.3245(10) 0.626(1) 0.023(3) Uiso 1.00 d . . . C12 C 0.521(1) 0.2524(9) 0.670(1) 0.021(3) Uiso 1.00 d . . . C13 C 0.640(1) 0.2473(10) 0.806(1) 0.024(3) Uiso 1.00 d . . . C14 C 0.737(1) 0.150(1) 0.818(1) 0.029(3) Uiso 1.00 d . . . C15 C 0.7613(10) 0.136(2) 0.6868(10) 0.032(2) Uiso 1.00 d . . . C16 C 0.625(1) 0.1095(9) 0.565(1) 0.028(3) Uiso 1.00 d . . . C17 C 0.521(1) 0.1910(9) 0.561(1) 0.018(2) Uiso 1.00 d . . . C18 C 0.406(1) 0.2274(9) 0.442(1) 0.019(3) Uiso 1.00 d . . . C19 C 0.276(1) -0.0473(10) 0.468(1) 0.021(3) Uiso 1.00 d . . . C20 C 0.169(1) -0.0466(9) 0.519(1) 0.021(3) Uiso 1.00 d . . . C21 C 0.070(1) 0.0279(10) 0.446(1) 0.025(3) Uiso 1.00 d . . . C22 C -0.071(1) 0.048(1) 0.442(1) 0.030(3) Uiso 1.00 d . . . C23 C -0.144(1) 0.136(2) 0.351(1) 0.049(3) Uiso 1.00 d . . . C24 C -0.119(1) 0.148(2) 0.226(1) 0.050(4) Uiso 1.00 d . . . C25 C 0.026(1) 0.1660(9) 0.246(1) 0.025(3) Uiso 1.00 d . . . C26 C 0.117(1) 0.0802(9) 0.351(1) 0.018(3) Uiso 1.00 d . . . C27 C 0.243(1) 0.0321(9) 0.367(1) 0.019(3) Uiso 1.00 d . . . C28 C 0.365(1) 0.185(1) 0.296(1) 0.032(4) Uiso 1.00 d . . . C29 C 0.329(1) 0.064(1) 0.290(1) 0.026(3) Uiso 1.00 d . . . C100 C 0.4407 0.2606 0.5586 0.0025 Uiso 0.00 d P . . C101 C 0.1749 0.0087 0.4303 0.0025 Uiso 0.00 d P . . H1 H 0.4727 0.0922 1.0438 0.0419 Uiso 1.00 calc . . . H2 H 0.4954 -0.0305 1.0889 0.0419 Uiso 1.00 calc . . . H3 H 0.5879 0.0244 1.0251 0.0419 Uiso 1.00 calc . . . H4 H 0.5360 -0.1200 0.8527 0.0365 Uiso 1.00 calc . . . H5 H 0.4438 -0.1808 0.9124 0.0365 Uiso 1.00 calc . . . H6 H 0.3867 -0.1510 0.7597 0.0365 Uiso 1.00 calc . . . H7 H 0.1913 -0.0419 0.7906 0.0292 Uiso 1.00 calc . . . H8 H 0.2528 -0.0747 0.9424 0.0292 Uiso 1.00 calc . . . H9 H 0.2299 0.0489 0.9013 0.0292 Uiso 1.00 calc . . . H10 H 0.1002 0.2757 0.5827 0.0283 Uiso 1.00 calc . . . H11 H 0.0825 0.1704 0.6565 0.0283 Uiso 1.00 calc . . . H12 H 0.2605 0.2455 0.8552 0.0237 Uiso 1.00 calc . . . H13 H 0.2345 0.3559 0.7757 0.0237 Uiso 1.00 calc . . . H14 H 0.0168 0.3658 0.7724 0.0290 Uiso 1.00 calc . . . H15 H 0.0348 0.2515 0.8423 0.0290 Uiso 1.00 calc . . . H16 H 0.1922 0.3245 1.0395 0.0268 Uiso 1.00 calc . . . H17 H 0.1813 0.4384 0.9700 0.0268 Uiso 1.00 calc . . . H18 H -0.0317 0.3428 1.0230 0.0368 Uiso 1.00 calc . . . H19 H 0.0562 0.4408 1.1048 0.0368 Uiso 1.00 calc . . . H20 H -0.0417 0.4571 0.9545 0.0368 Uiso 1.00 calc . . . H21 H 0.2718 0.3566 0.4364 0.0271 Uiso 1.00 calc . . . H22 H 0.3959 0.3826 0.6774 0.0274 Uiso 1.00 calc . . . H23 H 0.6898 0.3144 0.8190 0.0286 Uiso 1.00 calc . . . H24 H 0.6047 0.2399 0.8742 0.0286 Uiso 1.00 calc . . . H25 H 0.8225 0.1644 0.8906 0.0340 Uiso 1.00 calc . . . H26 H 0.6985 0.0846 0.8353 0.0340 Uiso 1.00 calc . . . H27 H 0.7989 0.2020 0.6686 0.0382 Uiso 1.00 calc . . . H28 H 0.8238 0.0768 0.6984 0.0382 Uiso 1.00 calc . . . H29 H 0.6397 0.1132 0.4829 0.0326 Uiso 1.00 calc . . . H30 H 0.5951 0.0374 0.5746 0.0326 Uiso 1.00 calc . . . H31 H 0.3451 -0.1017 0.4865 0.0248 Uiso 1.00 calc . . . H32 H 0.1592 -0.0998 0.5800 0.0257 Uiso 1.00 calc . . . H33 H -0.1230 -0.0182 0.4127 0.0368 Uiso 1.00 calc . . . H34 H -0.0639 0.0664 0.5298 0.0368 Uiso 1.00 calc . . . H35 H -0.2391 0.1230 0.3249 0.0591 Uiso 1.00 calc . . . H36 H -0.1188 0.2030 0.3990 0.0591 Uiso 1.00 calc . . . H37 H -0.1500 0.0820 0.1735 0.0601 Uiso 1.00 calc . . . H38 H -0.1716 0.2085 0.1761 0.0601 Uiso 1.00 calc . . . H39 H 0.0353 0.1567 0.1621 0.0302 Uiso 1.00 calc . . . H40 H 0.0523 0.2387 0.2785 0.0302 Uiso 1.00 calc . . . H41 H 0.2882 0.2255 0.2360 0.0394 Uiso 1.00 calc . . . H42 H 0.4396 0.1949 0.2688 0.0394 Uiso 1.00 calc . . . H43 H 0.4125 0.0241 0.3255 0.0307 Uiso 1.00 calc . . . H44 H 0.2806 0.0454 0.1974 0.0307 Uiso 1.00 calc . . . H45 H 0.4855 0.1047 0.8167 0.0279 Uiso 1.00 calc . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 Zr1 0.0226(5) 0.0103(4) 0.0168(5) -0.0025(8) 0.0093(4) -0.0005(8) N1 0.029(6) 0.023(5) 0.026(6) -0.010(4) 0.020(5) 0.002(5) C1 0.024(7) 0.017(6) 0.013(6) 0.008(5) 0.005(5) 0.002(5) C2 0.046(9) 0.033(8) 0.022(7) -0.001(7) 0.007(6) 0.005(6) C3 0.046(8) 0.021(7) 0.031(7) 0.011(6) 0.019(6) 0.000(6) C4 0.033(8) 0.016(6) 0.034(8) -0.004(6) 0.017(7) 0.002(6) C5 0.019(6) 0.026(7) 0.019(6) -0.012(5) -0.003(5) 0.001(6) C6 0.027(7) 0.016(6) 0.023(7) 0.003(5) 0.012(6) 0.000(6) C7 0.024(7) 0.017(6) 0.026(7) 0.001(5) 0.004(6) 0.002(5) C8 0.025(7) 0.030(7) 0.018(6) 0.006(5) 0.010(5) -0.001(5) C9 0.052(10) 0.021(10) 0.030(9) 0.012(7) 0.021(8) -0.004(7) _geom_special_details ; ? ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_publ_flag ZR1 N1 2.034(10) . . yes ZR1 C5 2.28(1) . . yes ZR1 C10 2.49(1) . . yes ZR1 C11 2.56(1) . . yes ZR1 C12 2.60(1) . . yes ZR1 C17 2.59(1) . . yes ZR1 C18 2.55(1) . . yes ZR1 C19 2.51(1) . . yes ZR1 C20 2.53(1) . . yes ZR1 C21 2.65(1) . . yes ZR1 C26 2.62(1) . . yes ZR1 C27 2.55(1) . . yes ZR1 C100 2.2663(6) . . yes ZR1 C101 2.2759(7) . . yes N1 C1 1.50(1) . . yes C1 C2 1.57(2) . . yes C1 C3 1.54(2) . . yes C1 C4 1.49(2) . . yes C5 C6 1.54(2) . . yes C6 C7 1.54(2) . . yes C7 C8 1.52(2) . . yes C8 C9 1.54(2) . . yes C10 C11 1.34(2) . . yes C10 C18 1.41(2) . . yes C11 C12 1.38(2) . . yes C12 C13 1.51(2) . . yes C12 C17 1.39(2) . . yes C13 C14 1.54(2) . . yes C14 C15 1.54(1) . . yes C15 C16 1.55(1) . . yes C16 C17 1.47(1) . . yes C17 C18 1.45(1) . . yes C18 C28 1.55(2) . . yes C19 C20 1.45(2) . . yes C19 C27 1.39(2) . . yes C20 C21 1.37(2) . . yes C21 C22 1.50(2) . . yes C21 C26 1.45(2) . . yes C22 C23 1.45(2) . . yes C23 C24 1.48(2) . . yes C24 C25 1.48(2) . . yes C25 C26 1.56(2) . . yes C26 C27 1.40(1) . . yes C27 C29 1.51(2) . . yes C29 1 0(1) . 2_1.5 yes 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_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 ZR1 C5 93.1(4) . . . ? N1 ZR1 C100 107.0(2) . . . ? N1 ZR1 C101 114.2(3) . . . ? C5 ZR1 C100 108.0(3) . . . ? C5 ZR1 C101 105.6(3) . . . ? ZR1 N1 C1 145.9(7) . . . ? N1 C1 C2 108.5(9) . . . ? N1 C1 C3 108.6(9) . . . ? N1 C1 C4 110.3(9) . . . ? C2 C1 C3 107.4(9) . . . ? C2 C1 C4 109.0(9) . . . ? C3 C1 C4 112.8(10) . . . ? ZR1 C5 C6 120.8(7) . . . ? C5 C6 C7 115.4(9) . . . ? C6 C7 C8 114.0(9) . . . ? C7 C8 C9 112.9(9) . . . ? C11 C10 C18 111(1) . . . ? C10 C11 C12 108(1) . . . ? C11 C12 C13 129(1) . . . ? C11 C12 C17 109.3(10) . . . ? C13 C12 C17 120.9(10) . . . ? C12 C13 C14 113.0(9) . . . ? C13 C14 C15 111(1) . . . ? C14 C15 C16 111.3(8) . . . ? C15 C16 C17 108(1) . . . ? C12 C17 C16 126.1(10) . . . ? C12 C17 C18 107.2(10) . . . ? C16 C17 C18 126.6(10) . . . ? C10 C18 C17 104.2(9) . . . ? C10 C18 C28 129(1) . . . ? C17 C18 C28 126(1) . . . ? C20 C19 C27 107.6(10) . . . ? C19 C20 C21 109.1(10) . . . ? C20 C21 C22 130(1) . . . ? C20 C21 C26 106.6(10) . . . ? C22 C21 C26 121(1) . . . ? C21 C22 C23 113(1) . . . ? C22 C23 C24 116(1) . . . ? C23 C24 C25 115(1) . . . ? C24 C25 C26 108.6(10) . . . ? C21 C26 C25 120.6(9) . . . ? C21 C26 C27 108.3(10) . . . ? C25 C26 C27 130.8(10) . . . ? C19 C27 C26 108.4(9) . . . ? C19 C27 C29 126(1) . . . ? C26 C27 C29 125(1) . . . ? C18 C28 C29 109(1) . . . ? C27 C29 C28 115(1) . . . ? ZR1 C100 C10 86.8(6) . . . ? ZR1 C100 C11 90.3(5) . . . ? ZR1 C100 C12 92.7(5) . . . ? ZR1 C100 C17 91.6(5) . . . ? ZR1 C100 C18 88.5(5) . . . ? ZR1 C101 C19 86.7(6) . . . ? ZR1 C101 C20 88.2(5) . . . ? ZR1 C101 C21 93.6(6) . . . ? ZR1 C101 C26 92.3(5) . . . ? ZR1 C101 C27 88.3(5) . . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag ZR1 N1 C1 C2 -158(1) . . . . ? ZR1 N1 C1 C3 85(1) . . . . ? ZR1 N1 C1 C4 -38(1) . . . . ? ZR1 C5 C6 C7 -163.2(8) . . . . ? ZR1 C100 C10 C11 91.5(6) . . . . ? ZR1 C100 C10 C18 -89.4(6) . . . . ? ZR1 C100 C11 C10 -86.5(6) . . . . ? ZR1 C100 C11 C12 92.7(6) . . . . ? ZR1 C100 C12 C11 -89.5(6) . . . . ? ZR1 C100 C12 C13 153(7) . . . . ? ZR1 C100 C12 C17 90.8(6) . . . . ? ZR1 C100 C17 C12 -92.3(6) . . . . ? ZR1 C100 C17 C16 -164(21) . . . . ? ZR1 C100 C17 C18 88.0(6) . . . . ? ZR1 C100 C18 C10 87.1(6) . . . . ? ZR1 C100 C18 C17 -92.1(6) . . . . ? ZR1 C100 C18 C28 -124(39) . . . . ? ZR1 C101 C19 C20 89.0(6) . . . . ? ZR1 C101 C19 C27 -89.4(6) . . . . ? ZR1 C101 C20 C19 -87.1(6) . . . . ? ZR1 C101 C20 C21 94.6(6) . . . . ? ZR1 C101 C21 C20 -86.7(6) . . . . ? ZR1 C101 C21 C22 146(6) . . . . ? ZR1 C101 C21 C26 91.3(6) . . . . ? ZR1 C101 C26 C21 -93.1(6) . . . . ? ZR1 C101 C26 C25 -129(8) . . . . ? ZR1 C101 C26 C27 87.4(6) . . . . ? ZR1 C101 C27 C19 87.1(6) . . . . ? ZR1 C101 C27 C26 -93.0(6) . . . . ? ZR1 C101 C27 C29 -16(35) . . . . ? N1 ZR1 C5 C6 45.1(9) . . . . ? C1 N1 ZR1 C5 72(1) . . . . ? C1 N1 ZR1 C100 -177(1) . . . . ? C1 N1 ZR1 C101 -36(1) . . . . ? C5 C6 C7 C8 175.7(10) . . . . ? C6 C5 ZR1 C100 -63.9(9) . . . . ? C6 C5 ZR1 C101 161.3(8) . . . . ? C6 C7 C8 C9 177(1) . . . . ? C10 C11 C12 C13 170(1) . . . . ? C10 C11 C12 C17 0(1) . . . . ? C10 C18 C17 C12 0(1) . . . . ? C10 C18 C17 C16 -177(1) . . . . ? C10 C18 C28 C29 -117(1) . . . . ? C11 C10 C18 C17 1(1) . . . . ? C11 C10 C18 C28 -178(1) . . . . ? C11 C12 C13 C14 177(1) . . . . ? C11 C12 C17 C16 176(1) . . . . ? C11 C12 C17 C18 0(1) . . . . ? C12 C11 C10 C18 -1(1) . . . . ? C12 C13 C14 C15 41(1) . . . . ? C12 C17 C16 C15 -23(1) . . . . ? C12 C17 C18 C28 178(1) . . . . ? C13 C12 C17 C16 5(1) . . . . ? C13 C12 C17 C18 -170.9(10) . . . . ? C13 C14 C15 C16 -61(1) . . . . ? C14 C13 C12 C17 -14(1) . . . . ? C14 C15 C16 C17 50(1) . . . . ? C15 C16 C17 C18 152(1) . . . . ? C16 C17 C18 C28 2(1) . . . . ? C17 C18 C28 C29 63(1) . . . . ? C18 C28 C29 C27 42(1) . . . . ? C19 C20 C21 C22 168(1) . . . . ? C19 C20 C21 C26 -3(1) . . . . ? C19 C27 C26 C21 0(1) . . . . ? C19 C27 C26 C25 -174(1) . . . . ? C20 C19 C27 C26 -1(1) . . . . ? C20 C19 C27 C29 176(1) . . . . ? C20 C21 C22 C23 179(1) . . . . ? C20 C21 C26 C25 176.8(9) . . . . ? C20 C21 C26 C27 2(1) . . . . ? C21 C20 C19 C27 2(1) . . . . ? C21 C22 C23 C24 35(2) . . . . ? C21 C26 C25 C24 -22(1) . . . . ? C21 C26 C27 C29 -178(1) . . . . ? C22 C21 C26 C25 4(1) . . . . ? C22 C21 C26 C27 -170(1) . . . . ? C22 C23 C24 C25 -58(2) . . . . ? C23 C22 C21 C26 -9(1) . . . . ? C23 C24 C25 C26 47(1) . . . . ? C24 C25 C26 C27 151(1) . . . . ? C25 C26 C27 C29 7(1) . . . . ? C26 C27 C29 C28 54(1) . . . . ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ZR1 C11 2.56(1) . . ? ZR1 C12 2.60(1) . . ? ZR1 C17 2.59(1) . . ? ZR1 C18 2.55(1) . . ? ZR1 C19 2.51(1) . . ? ZR1 C20 2.53(1) . . ? ZR1 C21 2.65(1) . . ? ZR1 C26 2.62(1) . . ? ZR1 C27 2.55(1) . . ? C4 C9 3.57(2) . 2_547 ?