data_sab4119_for_Suzanne_Blum_@ #------------------------------------------------------------------------------ _audit_creation_date 'Fri Nov 1 13:47:20 2002' _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 zirconacene complex crystallizes as colorless blade-like crystals from a toluene / pentane solution. There are four molecules of the complex in the unit cell of the primitive, monoclinic space group P2$_1$/c. The zirconium is coordinated by two cyclopentadienyl ligands, the nitrogen of a t-butyl imine and the oxygen of the camphenyl moiety (see Figures). There is a pseudo-mirror plane lying in the plane of the zirconium, nitrogen and oxygen atoms. The angles formed by this plane to the Cp rings are 26.5$^\circ$ and 24.9$^\circ$ (see Tables of Planes). The orientations of the t-butyl and camphenyl ligands also break the mirror symmetry. No unusual bond lengths or angles are apparent within the molecule. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES 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 'C21 H29 N O Zr ' _chemical_formula_moiety 'C21 H29 N O Zr ' _chemical_formula_weight 402.69 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,1/2-z -x,-y,-z x,1/2-y,1/2+z _cell_length_a 7.9810(7) _cell_length_b 17.469(2) _cell_length_c 14.626(1) _cell_angle_alpha 90 _cell_angle_beta 104.344(1) _cell_angle_gamma 90 _cell_volume 1975.6(3) _cell_formula_units_Z 4 _cell_measurement_reflns_used 2788 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 24.6 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'blade' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.230 _exptl_crystal_size_mid 0.140 _exptl_crystal_size_min 0.080 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.354 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.563 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details 'Blessing, 1995' _exptl_absorpt_correction_T_min 0.550 _exptl_absorpt_correction_T_max 0.980 #------------------------------------------------------------------------------ # 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_reflns_number 3433 _diffrn_reflns_av_R_equivalents 0.046 _diffrn_reflns_theta_max 24.71 _diffrn_measured_fraction_theta_max 0.9801 _diffrn_reflns_theta_full 24.71 _diffrn_measured_fraction_theta_full 0.9801 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_decay_% ? #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 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^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 3305 _reflns_number_gt 2360 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0400 _refine_ls_wR_factor_ref 0.0468 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 2360 _refine_ls_number_parameters 217 _refine_ls_goodness_of_fit_ref 1.398 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_shift/su_max 0.0002 _refine_diff_density_max 0.51 _refine_diff_density_min -0.72 _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 ? _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) ; 'O' 'O' 0.011 0.006 ;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 0.47885(5) 0.18304(2) 0.30608(3) 0.0190(1) Uani 1.00 d . . . O1 O 0.3401(3) 0.2970(2) 0.2788(2) 0.0223(8) Uani 1.00 d . . . N1 N 0.3615(4) 0.1360(2) 0.1967(2) 0.0204(10) Uani 1.00 d . . . C1 C 0.2599(6) 0.1234(3) 0.3874(3) 0.033(1) Uani 1.00 d . . . C2 C 0.3041(7) 0.1930(3) 0.4332(4) 0.042(2) Uani 1.00 d . . . C3 C 0.4765(8) 0.1883(3) 0.4853(3) 0.045(2) Uani 1.00 d . . . C4 C 0.5395(6) 0.1158(3) 0.4698(3) 0.039(2) Uani 1.00 d . . . C5 C 0.4050(6) 0.0762(2) 0.4093(3) 0.030(1) Uani 1.00 d . . . C6 C 0.6961(6) 0.2646(4) 0.2448(4) 0.048(2) Uani 1.00 d . . . C7 C 0.7402(6) 0.2826(3) 0.3404(4) 0.037(2) Uani 1.00 d . . . C8 C 0.8086(6) 0.2182(3) 0.3900(4) 0.043(2) Uani 1.00 d . . . C9 C 0.8019(6) 0.1595(3) 0.3241(6) 0.058(2) Uani 1.00 d . . . C10 C 0.7397(7) 0.1889(4) 0.2347(5) 0.063(2) Uani 1.00 d . . . C11 C 0.2668(6) 0.0902(3) 0.1177(3) 0.030(1) Uani 1.00 d . . . C12 C 0.2393(9) 0.0106(3) 0.1513(4) 0.067(2) Uani 1.00 d . . . C13 C 0.0971(7) 0.1294(3) 0.0708(4) 0.060(2) Uani 1.00 d . . . C14 C 0.3743(8) 0.0831(3) 0.0446(4) 0.059(2) Uani 1.00 d . . . C15 C 0.1534(5) 0.3073(2) 0.2374(3) 0.023(1) Uani 1.00 d . . . C16 C 0.0838(6) 0.3834(3) 0.2588(3) 0.030(1) Uani 1.00 d . . . C17 C -0.0353(6) 0.4068(3) 0.1620(3) 0.040(2) Uani 1.00 d . . . C18 C 0.0947(7) 0.4267(3) 0.1025(3) 0.036(1) Uani 1.00 d . . . C19 C 0.2717(6) 0.4111(3) 0.1718(3) 0.032(1) Uani 1.00 d . . . C20 C 0.2757(5) 0.3253(2) 0.1811(3) 0.024(1) Uani 1.00 d . . . C21 C 0.2375(7) 0.4363(3) 0.2655(3) 0.039(2) Uani 1.00 d . . . C100 C 0.3970 0.1393 0.4370 0.0025 Uiso 0.00 d P . . C101 C 0.7573 0.2288 0.3068 0.0025 Uiso 0.00 d P . . H1 H 0.1500 0.1103 0.3481 0.0400 Uiso 1.00 calc . . . H2 H 0.2304 0.2362 0.4297 0.0507 Uiso 1.00 calc . . . H3 H 0.5396 0.2273 0.5243 0.0543 Uiso 1.00 calc . . . H4 H 0.6531 0.0971 0.4957 0.0469 Uiso 1.00 calc . . . H5 H 0.4113 0.0255 0.3869 0.0355 Uiso 1.00 calc . . . H6 H 0.6447 0.2985 0.1949 0.0574 Uiso 1.00 calc . . . H7 H 0.7258 0.3311 0.3669 0.0442 Uiso 1.00 calc . . . H8 H 0.8521 0.2143 0.4565 0.0512 Uiso 1.00 calc . . . H9 H 0.8347 0.1078 0.3386 0.0693 Uiso 1.00 calc . . . H10 H 0.7289 0.1623 0.1770 0.0754 Uiso 1.00 calc . . . H11 H 0.1747 0.0135 0.1977 0.0801 Uiso 1.00 calc . . . H12 H 0.1776 -0.0191 0.0994 0.0801 Uiso 1.00 calc . . . H13 H 0.3481 -0.0125 0.1778 0.0801 Uiso 1.00 calc . . . H14 H 0.1203 0.1781 0.0476 0.0722 Uiso 1.00 calc . . . H15 H 0.0350 0.0988 0.0199 0.0722 Uiso 1.00 calc . . . H16 H 0.0300 0.1359 0.1156 0.0722 Uiso 1.00 calc . . . H17 H 0.4824 0.0600 0.0730 0.0713 Uiso 1.00 calc . . . H18 H 0.3138 0.0524 -0.0067 0.0713 Uiso 1.00 calc . . . H19 H 0.3932 0.1326 0.0220 0.0713 Uiso 1.00 calc . . . H20 H 0.0791 0.2642 0.2224 0.0274 Uiso 1.00 calc . . . H21 H 0.0326 0.3845 0.3109 0.0355 Uiso 1.00 calc . . . H22 H -0.1083 0.3655 0.1346 0.0476 Uiso 1.00 calc . . . H23 H -0.1042 0.4499 0.1682 0.0476 Uiso 1.00 calc . . . H24 H 0.0779 0.3948 0.0484 0.0435 Uiso 1.00 calc . . . H25 H 0.0845 0.4789 0.0834 0.0435 Uiso 1.00 calc . . . H26 H 0.3691 0.4337 0.1561 0.0389 Uiso 1.00 calc . . . H27 H 0.2824 0.2939 0.1291 0.0283 Uiso 1.00 calc . . . H28 H 0.2080 0.4889 0.2663 0.0474 Uiso 1.00 calc . . . H29 H 0.3311 0.4253 0.3181 0.0474 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 0.0152(2) 0.0194(2) 0.0213(2) 0.0019(2) 0.0023(2) -0.0007(2) O1 0.021(1) 0.023(2) 0.023(2) 0.002(1) 0.006(1) 0.001(1) N1 0.023(2) 0.017(2) 0.022(2) -0.003(2) 0.007(2) -0.001(2) C1 0.028(3) 0.047(3) 0.026(3) 0.002(2) 0.010(2) 0.012(2) C2 0.065(4) 0.037(3) 0.036(3) 0.021(3) 0.032(3) 0.015(2) C3 0.079(4) 0.039(3) 0.017(3) -0.012(3) 0.010(3) -0.002(2) C4 0.033(3) 0.040(3) 0.038(3) -0.001(2) -0.005(2) 0.020(2) C5 0.030(3) 0.025(3) 0.035(3) 0.000(2) 0.010(2) 0.007(2) C6 0.015(2) 0.079(5) 0.050(4) -0.008(3) 0.009(2) 0.019(3) C7 0.024(3) 0.026(3) 0.060(4) -0.007(2) 0.008(2) -0.002(3) C8 0.019(2) 0.048(3) 0.051(3) -0.011(2) -0.011(2) 0.010(3) C9 0.014(3) 0.029(3) 0.128(6) 0.000(2) 0.014(3) -0.013(4) C10 0.028(3) 0.096(6) 0.075(5) -0.023(4) 0.033(3) -0.048(4) C11 0.037(3) 0.027(3) 0.022(3) -0.003(2) 0.003(2) -0.004(2) C12 0.104(5) 0.037(3) 0.045(4) -0.036(4) -0.008(3) -0.001(3) C13 0.045(3) 0.060(4) 0.057(4) 0.001(3) -0.022(3) -0.021(3) C14 0.076(4) 0.059(4) 0.043(4) -0.003(3) 0.015(3) -0.016(3) C15 0.017(2) 0.026(3) 0.023(2) 0.001(2) 0.001(2) 0.002(2) C16 0.037(3) 0.030(3) 0.025(3) 0.016(2) 0.013(2) 0.004(2) C17 0.038(3) 0.042(3) 0.035(3) 0.023(3) 0.002(2) 0.006(2) C18 0.055(3) 0.029(3) 0.021(3) 0.010(2) 0.002(2) 0.005(2) C19 0.033(3) 0.029(3) 0.034(3) -0.009(2) 0.006(2) 0.006(2) C20 0.030(2) 0.026(3) 0.015(2) 0.002(2) 0.005(2) 0.001(2) C21 0.063(4) 0.020(3) 0.030(3) 0.006(3) 0.000(3) 0.001(2) #------------------------------------------------------------------------------ _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 O1 2.265(3) . . yes ZR1 N1 1.836(3) . . yes ZR1 C1 2.566(4) . . yes ZR1 C2 2.592(5) . . yes ZR1 C3 2.627(5) . . yes ZR1 C4 2.603(4) . . yes ZR1 C5 2.560(4) . . yes ZR1 C6 2.571(5) . . yes ZR1 C9 2.559(5) . . yes ZR1 C10 2.552(5) . . yes ZR1 C100 2.3010(4) . . yes ZR1 C101 2.3591(4) . . yes O1 C15 1.473(5) . . yes O1 C20 1.478(4) . . yes N1 C11 1.453(5) . . yes C1 C2 1.391(7) . . yes C1 C5 1.393(6) . . yes C1 C100 1.186(5) . . yes C2 C3 1.400(8) . . yes C2 C100 1.189(5) . . yes C3 C4 1.401(7) . . yes C3 C100 1.187(5) . . yes C4 C5 1.393(6) . . yes C4 C100 1.193(5) . . yes C5 C100 1.182(4) . . yes C6 C7 1.391(7) . . yes C6 C10 1.384(8) . . yes C6 C101 1.111(5) . . yes C7 C8 1.377(7) . . yes C7 C101 1.085(5) . . yes C8 C9 1.399(8) . . yes C8 C101 1.198(5) . . yes C9 C10 1.378(8) . . yes C9 C101 1.269(5) . . yes C10 C101 1.242(6) . . yes C11 C12 1.508(7) . . yes C11 C13 1.521(7) . . yes C11 C14 1.533(7) . . yes C15 C16 1.504(6) . . yes C15 C20 1.458(6) . . yes C16 C17 1.552(6) . . yes C16 C21 1.519(7) . . yes C17 C18 1.550(7) . . yes C18 C19 1.546(6) . . yes C19 C20 1.504(6) . . yes C19 C21 1.526(7) . . 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 O1 ZR1 N1 96.8(1) . . . ? O1 ZR1 C100 102.20(7) . . . ? O1 ZR1 C101 97.01(7) . . . ? N1 ZR1 C100 112.8(1) . . . ? N1 ZR1 C101 115.6(1) . . . ? C100 ZR1 C101 124.74(2) . . . ? ZR1 O1 C15 125.5(2) . . . ? ZR1 O1 C20 120.1(2) . . . ? C15 O1 C20 59.2(3) . . . ? ZR1 N1 C11 172.5(3) . . . ? C2 C1 C5 108.0(4) . . . ? C1 C2 C3 107.9(4) . . . ? C2 C3 C4 108.0(4) . . . ? C3 C4 C5 107.5(4) . . . ? C1 C5 C4 108.6(4) . . . ? C7 C6 C10 108.4(5) . . . ? C6 C7 C8 108.3(5) . . . ? C7 C8 C9 107.1(5) . . . ? C8 C9 C10 108.9(5) . . . ? C6 C10 C9 107.3(5) . . . ? N1 C11 C12 109.7(4) . . . ? N1 C11 C13 109.9(4) . . . ? N1 C11 C14 109.2(4) . . . ? C12 C11 C13 112.1(5) . . . ? C12 C11 C14 107.7(4) . . . ? C13 C11 C14 108.1(4) . . . ? O1 C15 C16 114.2(3) . . . ? O1 C15 C20 60.6(2) . . . ? C16 C15 C20 105.1(3) . . . ? C15 C16 C17 102.5(3) . . . ? C15 C16 C21 102.5(3) . . . ? C17 C16 C21 101.6(4) . . . ? C16 C17 C18 103.1(4) . . . ? C17 C18 C19 102.8(4) . . . ? C18 C19 C20 103.3(4) . . . ? C18 C19 C21 101.6(4) . . . ? C20 C19 C21 102.2(4) . . . ? O1 C20 C15 60.2(2) . . . ? O1 C20 C19 114.5(3) . . . ? C15 C20 C19 105.3(4) . . . ? C16 C21 C19 95.1(3) . . . ? ZR1 C100 C1 88.7(2) . . . ? ZR1 C100 C2 90.1(2) . . . ? ZR1 C100 C3 92.1(2) . . . ? ZR1 C100 C4 90.6(2) . . . ? ZR1 C100 C5 88.5(2) . . . ? ZR1 C101 C6 87.9(2) . . . ? ZR1 C101 C7 94.1(2) . . . ? ZR1 C101 C8 92.1(2) . . . ? ZR1 C101 C9 84.0(2) . . . ? ZR1 C101 C10 84.2(2) . . . ? #------------------------------------------------------------------------------ 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 O1 C15 C16 158.7(3) . . . . ? ZR1 O1 C15 C20 -107.0(3) . . . . ? ZR1 O1 C20 C15 115.8(3) . . . . ? ZR1 O1 C20 C19 -150.0(3) . . . . ? ZR1 N1 C11 C12 -4(2) . . . . ? ZR1 N1 C11 C13 118(2) . . . . ? ZR1 N1 C11 C14 -122(2) . . . . ? ZR1 C100 C1 C2 -90.5(2) . . . . ? ZR1 C100 C1 C5 88.9(2) . . . . ? ZR1 C100 C2 C1 88.6(2) . . . . ? ZR1 C100 C2 C3 -92.2(3) . . . . ? ZR1 C100 C3 C2 89.4(2) . . . . ? ZR1 C100 C3 C4 -89.9(3) . . . . ? ZR1 C100 C4 C3 92.0(3) . . . . ? ZR1 C100 C4 C5 -88.3(2) . . . . ? ZR1 C100 C5 C1 -89.2(2) . . . . ? ZR1 C100 C5 C4 91.1(3) . . . . ? ZR1 C101 C6 C7 94.6(2) . . . . ? ZR1 C101 C6 C10 -84.5(3) . . . . ? ZR1 C101 C7 C6 -87.0(2) . . . . ? ZR1 C101 C7 C8 91.0(2) . . . . ? ZR1 C101 C8 C7 -93.7(3) . . . . ? ZR1 C101 C8 C9 82.7(3) . . . . ? ZR1 C101 C9 C8 -94.6(3) . . . . ? ZR1 C101 C9 C10 86.2(3) . . . . ? ZR1 C101 C10 C6 89.7(3) . . . . ? ZR1 C101 C10 C9 -85.9(3) . . . . ? O1 ZR1 N1 C11 -134(2) . . . . ? O1 ZR1 C100 C1 76.2(3) . . . . ? O1 ZR1 C100 C2 4.4(3) . . . . ? O1 ZR1 C100 C3 -67.8(3) . . . . ? O1 ZR1 C100 C4 -139.9(3) . . . . ? O1 ZR1 C100 C5 148.2(2) . . . . ? O1 ZR1 C101 C6 -42.4(4) . . . . ? O1 ZR1 C101 C7 35.9(3) . . . . ? O1 ZR1 C101 C8 110.0(3) . . . . ? O1 ZR1 C101 C9 178.7(4) . . . . ? O1 ZR1 C101 C10 -114.4(4) . . . . ? O1 C15 C16 C17 136.6(4) . . . . ? O1 C15 C16 C21 31.5(4) . . . . ? O1 C15 C20 C19 -109.8(3) . . . . ? O1 C20 C15 C16 109.6(3) . . . . ? O1 C20 C19 C18 -136.3(4) . . . . ? O1 C20 C19 C21 -31.1(5) . . . . ? N1 ZR1 O1 C15 40.2(3) . . . . ? N1 ZR1 O1 C20 -31.5(3) . . . . ? N1 ZR1 C1 C2 -147.5(3) . . . . ? C1 C2 C3 C4 1.2(6) . . . . ? C1 C5 C4 C3 0.0(5) . . . . ? C2 C1 C5 C4 0.8(5) . . . . ? C2 C3 C4 C5 -0.8(6) . . . . ? C3 C2 C1 C5 -1.2(5) . . . . ? C6 C7 C8 C9 -1.6(5) . . . . ? C6 C10 C9 C8 -4.1(6) . . . . ? C7 C6 C10 C9 3.2(6) . . . . ? C7 C8 C9 C10 3.5(6) . . . . ? C8 C7 C6 C10 -1.0(5) . . . . ? C11 N1 ZR1 C100 -28(2) . . . . ? C11 N1 ZR1 C101 124(2) . . . . ? C15 O1 ZR1 C100 -75.0(3) . . . . ? C15 O1 ZR1 C101 157.2(3) . . . . ? C15 O1 C20 C19 94.2(4) . . . . ? C15 C16 C17 C18 -71.6(4) . . . . ? C15 C16 C21 C19 50.5(4) . . . . ? C15 C20 C19 C18 -72.5(4) . . . . ? C15 C20 C19 C21 32.7(4) . . . . ? C16 C15 O1 C20 -94.3(4) . . . . ? C16 C15 C20 C19 -0.2(4) . . . . ? C16 C17 C18 C19 0.9(4) . . . . ? C16 C21 C19 C18 56.1(4) . . . . ? C16 C21 C19 C20 -50.5(4) . . . . ? C17 C16 C15 C20 72.5(4) . . . . ? C17 C16 C21 C19 -55.3(4) . . . . ? C17 C18 C19 C20 70.0(4) . . . . ? C17 C18 C19 C21 -35.6(4) . . . . ? C18 C17 C16 C21 34.2(4) . . . . ? C20 O1 ZR1 C100 -146.7(2) . . . . ? C20 O1 ZR1 C101 85.4(2) . . . . ? C20 C15 C16 C21 -32.6(4) . . . . ? #------------------------------------------------------------------------------ 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 C1 2.566(4) . . ? ZR1 C2 2.592(5) . . ? ZR1 C3 2.627(5) . . ? ZR1 C4 2.603(4) . . ? ZR1 C5 2.560(4) . . ? ZR1 C6 2.571(5) . . ? ZR1 C9 2.559(5) . . ? ZR1 C10 2.552(5) . . ? C1 C9 3.597(7) . 1_455 ? #------------------------------------------------------------------------------