data_General _audit_creation_date 'Thu May 13 11:21:52 2004' _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 ' Noriyuki Suzuki' _publ_contact_author_address ; RIKEN, Wako, Saitama 351-0198, Japan ; _publ_contact_author_email ' nsuzuki@riken.jp ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_journal ' Organometallics' _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 ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (2000). teXsan. Single Crystal Structure Analysis Software. Version 1.11. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _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 ; #------------------------------------------------------------------------------ data_complex6 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C24 H24 Zr2 ' _chemical_formula_moiety 'C24 H24 Zr2 ' _chemical_formula_weight 494.89 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21/n 1' _symmetry_Int_Tables_number 14 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 8.7249(6) _cell_length_b 7.9789(6) _cell_length_c 13.8141(8) _cell_angle_alpha 90 _cell_angle_beta 91.116(3) _cell_angle_gamma 90 _cell_volume 961.5(1) _cell_formula_units_Z 2 _cell_measurement_reflns_used 25483 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 25.0 _cell_measurement_temperature 93.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'cubic' _exptl_crystal_colour 'dark' _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.709 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 1.088 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.512 _exptl_absorpt_correction_T_max 0.897 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-CS Imaging Plate' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 10.00 _diffrn_reflns_number 8284 _diffrn_reflns_av_R_equivalents 0.056 _diffrn_reflns_theta_max 25.02 _diffrn_measured_fraction_theta_max 0.9906 _diffrn_reflns_theta_full 25.02 _diffrn_measured_fraction_theta_full 0.9906 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 1687 _reflns_number_gt 1511 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0558 _refine_ls_wR_factor_ref 0.1353 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 1687 _refine_ls_number_parameters 126 _refine_ls_goodness_of_fit_ref 1.575 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.0000 _refine_diff_density_max 0.76 _refine_diff_density_min -1.21 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source '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) ; 'Zr' 'Zr' -2.967 0.560 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # 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 Zr Zr 0.19494(6) 0.17288(8) 0.01246(4) 0.0195(2) Uani 1.00 d . . . C1 C 0.2030(6) -0.1028(9) 0.0389(4) 0.021(2) Uani 1.00 d . . . C2 C 0.0369(7) -0.0732(8) 0.0133(4) 0.019(2) Uani 1.00 d . . . C3 C 0.247(1) 0.103(1) -0.1609(5) 0.051(3) Uani 1.00 d . . . C4 C 0.1825(8) 0.268(1) -0.1611(5) 0.035(2) Uani 1.00 d . . . C5 C 0.2892(9) 0.3691(10) -0.1167(5) 0.040(2) Uani 1.00 d . . . C6 C 0.4150(8) 0.277(1) -0.0860(5) 0.044(2) Uani 1.00 d . . . C7 C 0.3924(9) 0.119(1) -0.1138(5) 0.044(2) Uani 1.00 d . . . C8 C 0.2853(10) 0.200(1) 0.1864(5) 0.049(3) Uani 1.00 d . . . C9 C 0.328(1) 0.340(1) 0.1414(6) 0.060(3) Uani 1.00 d . . . C10 C 0.190(2) 0.4303(9) 0.1122(6) 0.073(3) Uani 1.00 d . . . C11 C 0.0694(9) 0.3284(10) 0.1490(5) 0.038(2) Uani 1.00 d . . . C12 C 0.1316(9) 0.195(1) 0.1903(5) 0.040(2) Uani 1.00 d . . . H1a H 0.265(9) -0.177(9) -0.007(5) 0.04(2) Uiso 1.00 d . . . H1b H 0.208(8) -0.151(8) 0.110(5) 0.04(2) Uiso 1.00 d . . . H3 H 0.1984 0.0027 -0.1870 0.0627 Uiso 1.00 calc . . . H4 H 0.0840 0.3014 -0.1865 0.0446 Uiso 1.00 calc . . . H5 H 0.2777 0.4888 -0.1075 0.0471 Uiso 1.00 calc . . . H6 H 0.5036 0.3174 -0.0507 0.0538 Uiso 1.00 calc . . . H7 H 0.4652 0.0294 -0.1042 0.0536 Uiso 1.00 calc . . . H8 H 0.3543 0.1140 0.2111 0.0597 Uiso 1.00 calc . . . H9 H 0.4329 0.3745 0.1301 0.0693 Uiso 1.00 calc . . . H10 H 0.1825 0.5329 0.0769 0.0832 Uiso 1.00 calc . . . H11 H -0.0390 0.3538 0.1444 0.0466 Uiso 1.00 calc . . . H12 H 0.0726 0.1052 0.2193 0.0499 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 Zr 0.0188(3) 0.0234(4) 0.0165(4) 0.0013(3) 0.0023(2) 0.0011(3) C1 0.015(3) 0.028(3) 0.021(3) 0.010(3) 0.000(2) 0.013(3) C2 0.024(3) 0.023(3) 0.011(3) 0.004(3) -0.001(2) 0.003(2) C3 0.085(7) 0.050(5) 0.018(4) -0.024(5) 0.032(4) -0.008(4) C4 0.023(4) 0.060(5) 0.023(3) 0.001(4) 0.001(3) 0.015(4) C5 0.044(4) 0.041(5) 0.035(4) -0.003(4) -0.001(3) 0.027(4) C6 0.023(4) 0.075(6) 0.034(4) -0.005(4) 0.001(3) 0.020(4) C7 0.039(4) 0.075(6) 0.017(3) 0.035(4) 0.020(3) 0.020(4) C8 0.047(5) 0.070(6) 0.030(4) 0.004(5) -0.004(4) -0.015(4) C9 0.047(5) 0.088(8) 0.045(5) -0.035(5) 0.012(4) -0.025(5) C10 0.18(1) 0.012(4) 0.030(4) -0.012(6) 0.005(6) -0.015(3) C11 0.044(4) 0.039(5) 0.033(4) 0.012(4) 0.002(3) -0.023(4) C12 0.049(5) 0.049(5) 0.021(3) 0.005(4) 0.002(3) -0.016(3) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR97 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 ZR C1 2.230(7) . . yes ZR C2 2.399(6) . . yes ZR C2 2.196(6) . 3_555 yes ZR C3 2.510(6) . . yes ZR C4 2.514(6) . . yes ZR C5 2.523(7) . . yes ZR C6 2.517(7) . . yes ZR C7 2.513(6) . . yes ZR C8 2.523(7) . . yes ZR C9 2.494(8) . . yes ZR C10 2.474(7) . . yes ZR C11 2.525(6) . . yes ZR C12 2.535(6) . . yes C1 C2 1.504(8) . . yes C2 C2 1.38(1) . 3_555 yes C3 C4 1.43(1) . . yes C3 C7 1.42(1) . . yes C4 C5 1.37(1) . . yes C5 C6 1.38(1) . . yes C6 C7 1.34(1) . . yes C8 C9 1.34(1) . . yes C8 C12 1.34(1) . . yes C9 C10 1.45(1) . . yes C10 C11 1.43(1) . . yes C11 C12 1.32(1) . . 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 C1 ZR C2 37.7(2) . . . yes C1 ZR C2 72.3(2) . . 3_555 yes C1 ZR C3 86.0(3) . . . yes C1 ZR C4 117.0(3) . . . yes C1 ZR C5 135.9(3) . . . yes C1 ZR C6 113.2(3) . . . yes C1 ZR C7 85.7(3) . . . yes C1 ZR C8 85.4(3) . . . yes C1 ZR C9 113.4(3) . . . yes C1 ZR C10 136.7(2) . . . yes C1 ZR C11 112.0(3) . . . yes C1 ZR C12 85.3(2) . . . yes C2 ZR C2 34.6(3) . . 3_555 yes C2 ZR C3 86.4(2) . . . yes C2 ZR C4 103.7(2) . . . yes C2 ZR C5 134.9(2) . . . yes C2 ZR C6 135.9(3) . . . yes C2 ZR C7 105.3(3) . . . yes C2 ZR C8 103.5(3) . . . yes C2 ZR C9 134.0(3) . . . yes C2 ZR C10 131.3(3) . . . yes C2 ZR C11 98.1(2) . . . yes C2 ZR C12 85.2(2) . . . yes C2 ZR C3 87.0(2) 3_555 . . yes C2 ZR C4 86.1(2) 3_555 . . yes C2 ZR C5 115.0(2) 3_555 . . yes C2 ZR C6 137.9(2) 3_555 . . yes C2 ZR C7 117.9(3) 3_555 . . yes C2 ZR C8 117.0(2) 3_555 . . yes C2 ZR C9 136.4(2) 3_555 . . yes C2 ZR C10 111.4(4) 3_555 . . yes C2 ZR C11 83.5(2) 3_555 . . yes C2 ZR C12 88.0(2) 3_555 . . yes C3 ZR C4 33.1(3) . . . yes C3 ZR C5 52.8(3) . . . yes C3 ZR C6 53.4(3) . . . yes C3 ZR C7 32.9(3) . . . yes C3 ZR C8 150.3(3) . . . yes C3 ZR C9 135.3(3) . . . yes C3 ZR C10 136.2(3) . . . yes C3 ZR C11 155.7(3) . . . yes C3 ZR C12 171.0(3) . . . yes C4 ZR C5 31.5(3) . . . yes C4 ZR C6 53.4(2) . . . yes C4 ZR C7 53.6(2) . . . yes C4 ZR C8 152.8(3) . . . yes C4 ZR C9 122.0(3) . . . yes C4 ZR C10 106.3(3) . . . yes C4 ZR C11 123.6(3) . . . yes C4 ZR C12 153.7(3) . . . yes C5 ZR C6 31.7(3) . . . yes C5 ZR C7 51.6(3) . . . yes C5 ZR C8 121.4(3) . . . yes C5 ZR C9 91.1(3) . . . yes C5 ZR C10 83.6(3) . . . yes C5 ZR C11 112.0(3) . . . yes C5 ZR C12 136.2(3) . . . yes C6 ZR C7 30.8(3) . . . yes C6 ZR C8 105.0(3) . . . yes C6 ZR C9 81.9(3) . . . yes C6 ZR C10 92.7(4) . . . yes C6 ZR C11 126.0(3) . . . yes C6 ZR C12 133.1(3) . . . yes C7 ZR C8 118.0(3) . . . yes C7 ZR C9 105.8(3) . . . yes C7 ZR C10 123.3(4) . . . yes C7 ZR C11 156.4(3) . . . yes C7 ZR C12 148.2(2) . . . yes C8 ZR C9 30.9(3) . . . yes C8 ZR C10 53.7(3) . . . yes C8 ZR C11 51.6(3) . . . yes C8 ZR C12 30.8(2) . . . yes C9 ZR C10 34.0(3) . . . yes C9 ZR C11 53.6(3) . . . yes C9 ZR C12 51.5(3) . . . yes C10 ZR C11 33.2(3) . . . yes C10 ZR C12 52.8(3) . . . yes C11 ZR C12 30.2(2) . . . yes ZR C1 C2 77.2(3) . . . yes ZR C2 ZR 145.4(3) . . 3_555 yes ZR C2 C1 65.1(3) . . . yes ZR C2 C2 64.6(5) . . 3_555 yes ZR C2 C1 149.5(5) 3_555 . . yes ZR C2 C2 80.8(5) 3_555 . 3_555 yes C1 C2 C2 129.7(7) . . 3_555 yes ZR C3 C4 73.6(4) . . . yes ZR C3 C7 73.7(4) . . . yes C4 C3 C7 105.3(7) . . . yes ZR C4 C3 73.3(4) . . . yes ZR C4 C5 74.6(4) . . . yes C3 C4 C5 106.2(7) . . . yes ZR C5 C4 73.9(4) . . . yes ZR C5 C6 73.9(4) . . . yes C4 C5 C6 110.8(8) . . . yes ZR C6 C5 74.4(4) . . . yes ZR C6 C7 74.4(4) . . . yes C5 C6 C7 107.6(7) . . . yes ZR C7 C3 73.4(4) . . . yes ZR C7 C6 74.8(4) . . . yes C3 C7 C6 110.0(7) . . . yes ZR C8 C9 73.3(5) . . . yes ZR C8 C12 75.1(4) . . . yes C9 C8 C12 109.1(8) . . . yes ZR C9 C8 75.7(5) . . . yes ZR C9 C10 72.3(4) . . . yes C8 C9 C10 107.9(8) . . . yes ZR C10 C9 73.7(4) . . . yes ZR C10 C11 75.3(4) . . . yes C9 C10 C11 103.4(7) . . . yes ZR C11 C10 71.4(4) . . . yes ZR C11 C12 75.3(4) . . . yes C10 C11 C12 108.2(8) . . . yes ZR C12 C8 74.1(4) . . . yes ZR C12 C11 74.5(4) . . . yes C8 C12 C11 111.4(8) . . . yes #------------------------------------------------------------------------------ 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 ZR C1 C2 C2 2.1(8) . . . 3_555 yes ZR C2 ZR C1 -1.1(4) . . 3_555 3_555 yes ZR C2 ZR C2 0.0 . . 3_555 3_555 yes ZR C2 ZR C3 -87.9(5) . . 3_555 3_555 yes ZR C2 ZR C4 -121.1(5) . . 3_555 3_555 yes ZR C2 ZR C5 -134.2(4) . . 3_555 3_555 yes ZR C2 ZR C6 -106.3(5) . . 3_555 3_555 yes ZR C2 ZR C7 -76.1(5) . . 3_555 3_555 yes ZR C2 ZR C8 73.9(5) . . 3_555 3_555 yes ZR C2 ZR C9 104.5(6) . . 3_555 3_555 yes ZR C2 ZR C10 133.0(4) . . 3_555 3_555 yes ZR C2 ZR C11 114.5(5) . . 3_555 3_555 yes ZR C2 ZR C12 84.5(5) . . 3_555 3_555 yes ZR C2 C2 ZR -180.0 . . 3_555 3_555 yes ZR C2 C2 C1 -177.9(8) . . 3_555 3_555 yes ZR C2 ZR C1 178.2(6) . 3_555 3_555 3_555 yes ZR C2 ZR C2 0.0 . 3_555 3_555 . yes ZR C2 ZR C3 90.0(5) . 3_555 3_555 3_555 yes ZR C2 ZR C4 61.6(5) . 3_555 3_555 3_555 yes ZR C2 ZR C5 66.7(6) . 3_555 3_555 3_555 yes ZR C2 ZR C6 112.5(5) . 3_555 3_555 3_555 yes ZR C2 ZR C7 117.1(4) . 3_555 3_555 3_555 yes ZR C2 ZR C8 -118.3(5) . 3_555 3_555 3_555 yes ZR C2 ZR C9 -111.9(5) . 3_555 3_555 3_555 yes ZR C2 ZR C10 -65.2(6) . 3_555 3_555 3_555 yes ZR C2 ZR C11 -66.0(5) . 3_555 3_555 3_555 yes ZR C2 ZR C12 -93.4(5) . 3_555 3_555 3_555 yes ZR C2 C2 ZR 180.0 . 3_555 . 3_555 yes ZR C2 C2 C1 -2.1(8) . 3_555 . . yes ZR C3 C4 C5 67.9(5) . . . . yes ZR C3 C7 C6 -66.4(5) . . . . yes ZR C4 C3 C7 -67.4(4) . . . . yes ZR C4 C5 C6 65.2(5) . . . . yes ZR C5 C4 C3 -67.0(4) . . . . yes ZR C5 C6 C7 67.6(5) . . . . yes ZR C6 C5 C4 -65.2(5) . . . . yes ZR C6 C7 C3 65.6(5) . . . . yes ZR C7 C3 C4 67.4(4) . . . . yes ZR C7 C6 C5 -67.6(5) . . . . yes ZR C8 C9 C10 65.6(5) . . . . yes ZR C8 C12 C11 -65.8(5) . . . . yes ZR C9 C8 C12 -67.2(5) . . . . yes ZR C9 C10 C11 70.1(5) . . . . yes ZR C10 C9 C8 -67.9(6) . . . . yes ZR C10 C11 C12 66.9(5) . . . . yes ZR C11 C10 C9 -68.9(5) . . . . yes ZR C11 C12 C8 65.5(5) . . . . yes ZR C12 C8 C9 66.0(6) . . . . yes ZR C12 C11 C10 -64.3(5) . . . . yes C1 ZR C2 C2 -178.2(6) . . . 3_555 yes C1 ZR C2 C2 1.1(4) . . 3_555 . yes C1 ZR C3 C4 159.9(5) . . . . yes C1 ZR C3 C7 -88.1(5) . . . . yes C1 ZR C4 C3 -22.6(5) . . . . yes C1 ZR C4 C5 -135.3(5) . . . . yes C1 ZR C5 C4 64.3(6) . . . . yes C1 ZR C5 C6 -53.7(7) . . . . yes C1 ZR C6 C5 142.4(5) . . . . yes C1 ZR C6 C7 28.6(5) . . . . yes C1 ZR C7 C3 89.4(5) . . . . yes C1 ZR C7 C6 -153.8(5) . . . . yes C1 ZR C8 C9 155.8(6) . . . . yes C1 ZR C8 C12 -88.6(5) . . . . yes C1 ZR C9 C8 -26.5(6) . . . . yes C1 ZR C9 C10 -140.9(5) . . . . yes C1 ZR C10 C9 57.5(8) . . . . yes C1 ZR C10 C11 -51.5(8) . . . . yes C1 ZR C11 C10 144.7(6) . . . . yes C1 ZR C11 C12 29.3(6) . . . . yes C1 ZR C12 C8 88.9(6) . . . . yes C1 ZR C12 C11 -152.9(5) . . . . yes C1 C2 ZR C2 178.2(6) . . . 3_555 yes C1 C2 ZR C3 88.2(4) . . . . yes C1 C2 ZR C4 116.6(4) . . . . yes C1 C2 ZR C5 111.6(4) . . . . yes C1 C2 ZR C6 65.7(4) . . . . yes C1 C2 ZR C7 61.1(4) . . . . yes C1 C2 ZR C8 -63.5(4) . . . . yes C1 C2 ZR C9 -69.9(5) . . . . yes C1 C2 ZR C10 -116.6(5) . . . . yes C1 C2 ZR C11 -115.8(4) . . . . yes C1 C2 ZR C12 -88.4(4) . . . . yes C1 C2 ZR C2 -176(1) . . 3_555 3_555 yes C1 C2 ZR C3 95.3(8) . . 3_555 3_555 yes C1 C2 ZR C4 62.1(8) . . 3_555 3_555 yes C1 C2 ZR C5 49.0(8) . . 3_555 3_555 yes C1 C2 ZR C6 76.9(9) . . 3_555 3_555 yes C1 C2 ZR C7 107.1(8) . . 3_555 3_555 yes C1 C2 ZR C8 -102.9(8) . . 3_555 3_555 yes C1 C2 ZR C9 -72.3(9) . . 3_555 3_555 yes C1 C2 ZR C10 -43.9(8) . . 3_555 3_555 yes C1 C2 ZR C11 -62.3(8) . . 3_555 3_555 yes C1 C2 ZR C12 -92.3(8) . . 3_555 3_555 yes C1 C2 C2 C1 180.0 . . 3_555 3_555 yes C2 ZR C2 ZR 0.0 . . 3_555 3_555 yes C2 ZR C3 C4 122.1(5) . . . . yes C2 ZR C3 C7 -125.9(5) . . . . yes C2 ZR C4 C3 -60.4(5) . . . . yes C2 ZR C4 C5 -173.1(5) . . . . yes C2 ZR C5 C4 9.5(6) . . . . yes C2 ZR C5 C6 -108.4(6) . . . . yes C2 ZR C6 C5 105.1(6) . . . . yes C2 ZR C6 C7 -8.7(6) . . . . yes C2 ZR C7 C3 56.9(5) . . . . yes C2 ZR C7 C6 173.7(4) . . . . yes C2 ZR C8 C9 -171.0(6) . . . . yes C2 ZR C8 C12 -55.3(6) . . . . yes C2 ZR C9 C8 12.3(8) . . . . yes C2 ZR C9 C10 -102.2(6) . . . . yes C2 ZR C10 C9 110.4(6) . . . . yes C2 ZR C10 C11 1.4(7) . . . . yes C2 ZR C11 C10 -178.9(6) . . . . yes C2 ZR C11 C12 65.7(5) . . . . yes C2 ZR C12 C8 126.7(6) . . . . yes C2 ZR C12 C11 -115.1(5) . . . . yes C2 ZR C2 ZR 0.0 . 3_555 3_555 . yes C2 ZR C3 C4 -87.5(5) . 3_555 3_555 3_555 yes C2 ZR C3 C7 160.6(6) . 3_555 3_555 3_555 yes C2 ZR C4 C3 90.4(5) . 3_555 3_555 3_555 yes C2 ZR C4 C5 -156.9(5) . 3_555 3_555 3_555 yes C2 ZR C5 C4 25.6(5) . 3_555 3_555 3_555 yes C2 ZR C5 C6 143.5(5) . 3_555 3_555 3_555 yes C2 ZR C6 C5 -53.6(7) . 3_555 3_555 3_555 yes C2 ZR C6 C7 60.2(6) . 3_555 3_555 3_555 yes C2 ZR C7 C3 -22.1(6) . 3_555 3_555 3_555 yes C2 ZR C7 C6 -138.9(5) . 3_555 3_555 3_555 yes C2 ZR C8 C9 136.9(6) . 3_555 3_555 3_555 yes C2 ZR C8 C12 21.2(6) . 3_555 3_555 3_555 yes C2 ZR C9 C8 -62.0(8) . 3_555 3_555 3_555 yes C2 ZR C9 C10 52.5(7) . 3_555 3_555 3_555 yes C2 ZR C10 C9 -144.0(5) . 3_555 3_555 3_555 yes C2 ZR C10 C11 -35.0(6) . 3_555 3_555 3_555 yes C2 ZR C11 C10 147.5(6) . 3_555 3_555 3_555 yes C2 ZR C11 C12 -97.2(5) . 3_555 3_555 3_555 yes C2 ZR C12 C8 -161.2(6) . 3_555 3_555 3_555 yes C2 ZR C12 C11 80.6(5) . 3_555 3_555 3_555 yes C2 C1 ZR C3 -89.2(4) . . . . yes C2 C1 ZR C4 -77.0(4) . . . . yes C2 C1 ZR C5 -108.9(4) . . . . yes C2 C1 ZR C6 -136.4(3) . . . . yes C2 C1 ZR C7 -122.1(4) . . . . yes C2 C1 ZR C8 119.2(4) . . . . yes C2 C1 ZR C9 132.5(3) . . . . yes C2 C1 ZR C10 101.6(6) . . . . yes C2 C1 ZR C11 74.0(4) . . . . yes C2 C1 ZR C12 88.3(3) . . . . yes C2 C2 ZR C3 87.9(5) . 3_555 . . yes C2 C2 ZR C4 121.1(5) . 3_555 . . yes C2 C2 ZR C5 134.2(4) . 3_555 . . yes C2 C2 ZR C6 106.3(5) . 3_555 . . yes C2 C2 ZR C7 76.1(5) . 3_555 . . yes C2 C2 ZR C8 -73.9(5) . 3_555 . . yes C2 C2 ZR C9 -104.5(6) . 3_555 . . yes C2 C2 ZR C10 -133.0(4) . 3_555 . . yes C2 C2 ZR C11 -114.5(5) . 3_555 . . yes C2 C2 ZR C12 -84.5(5) . 3_555 . . yes C2 C2 ZR C3 90.0(5) . 3_555 3_555 3_555 yes C2 C2 ZR C4 61.6(5) . 3_555 3_555 3_555 yes C2 C2 ZR C5 66.7(6) . 3_555 3_555 3_555 yes C2 C2 ZR C6 112.5(5) . 3_555 3_555 3_555 yes C2 C2 ZR C7 117.1(4) . 3_555 3_555 3_555 yes C2 C2 ZR C8 -118.3(5) . 3_555 3_555 3_555 yes C2 C2 ZR C9 -111.9(5) . 3_555 3_555 3_555 yes C2 C2 ZR C10 -65.2(6) . 3_555 3_555 3_555 yes C2 C2 ZR C11 -66.0(5) . 3_555 3_555 3_555 yes C2 C2 ZR C12 -93.4(5) . 3_555 3_555 3_555 yes C3 ZR C4 C5 -112.7(7) . . . . yes C3 ZR C5 C4 39.2(5) . . . . yes C3 ZR C5 C6 -78.7(6) . . . . yes C3 ZR C6 C5 76.7(5) . . . . yes C3 ZR C6 C7 -37.1(5) . . . . yes C3 ZR C7 C6 116.8(7) . . . . yes C3 ZR C8 C9 82.2(8) . . . . yes C3 ZR C8 C12 -162.1(5) . . . . yes C3 ZR C9 C8 -135.8(5) . . . . yes C3 ZR C9 C10 109.7(6) . . . . yes C3 ZR C10 C9 -106.9(6) . . . . yes C3 ZR C10 C11 144.2(5) . . . . yes C3 ZR C11 C10 -79.8(8) . . . . yes C3 ZR C11 C12 164.9(6) . . . . yes C3 ZR C12 C8 104(1) . . . . yes C3 ZR C12 C11 -136(1) . . . . yes C3 C4 ZR C5 112.7(7) . . . . yes C3 C4 ZR C6 77.3(5) . . . . yes C3 C4 ZR C7 38.7(5) . . . . yes C3 C4 ZR C8 119.8(7) . . . . yes C3 C4 ZR C9 125.1(5) . . . . yes C3 C4 ZR C10 158.4(5) . . . . yes C3 C4 ZR C11 -170.0(4) . . . . yes C3 C4 ZR C12 -167.9(5) . . . . yes C3 C4 C5 C6 -1.7(8) . . . . yes C3 C7 ZR C4 -39.0(5) . . . . yes C3 C7 ZR C5 -78.9(5) . . . . yes C3 C7 ZR C6 -116.8(7) . . . . yes C3 C7 ZR C8 171.8(5) . . . . yes C3 C7 ZR C9 -157.4(6) . . . . yes C3 C7 ZR C10 -125.1(6) . . . . yes C3 C7 ZR C11 -130.7(7) . . . . yes C3 C7 ZR C12 163.2(5) . . . . yes C3 C7 C6 C5 -2.0(8) . . . . yes C4 ZR C3 C7 111.9(7) . . . . yes C4 ZR C5 C6 -117.9(8) . . . . yes C4 ZR C6 C5 35.1(5) . . . . yes C4 ZR C6 C7 -78.7(5) . . . . yes C4 ZR C7 C6 77.8(5) . . . . yes C4 ZR C8 C9 8.9(9) . . . . yes C4 ZR C8 C12 124.5(6) . . . . yes C4 ZR C9 C8 -175.2(5) . . . . yes C4 ZR C9 C10 70.3(6) . . . . yes C4 ZR C10 C9 -123.8(5) . . . . yes C4 ZR C10 C11 127.3(5) . . . . yes C4 ZR C11 C10 -66.5(6) . . . . yes C4 ZR C11 C12 178.1(5) . . . . yes C4 ZR C12 C8 -121.7(7) . . . . yes C4 ZR C12 C11 -3.5(9) . . . . yes C4 C3 ZR C5 -37.3(4) . . . . yes C4 C3 ZR C6 -77.2(5) . . . . yes C4 C3 ZR C7 -111.9(7) . . . . yes C4 C3 ZR C8 -126.7(6) . . . . yes C4 C3 ZR C9 -80.3(6) . . . . yes C4 C3 ZR C10 -30.7(8) . . . . yes C4 C3 ZR C11 20.5(9) . . . . yes C4 C3 ZR C12 143(1) . . . . yes C4 C3 C7 C6 0.9(7) . . . . yes C4 C5 ZR C6 117.9(8) . . . . yes C4 C5 ZR C7 81.2(5) . . . . yes C4 C5 ZR C8 -176.2(5) . . . . yes C4 C5 ZR C9 -169.5(5) . . . . yes C4 C5 ZR C10 -136.3(5) . . . . yes C4 C5 ZR C11 -118.7(5) . . . . yes C4 C5 ZR C12 -141.1(5) . . . . yes C4 C5 C6 C7 2.4(9) . . . . yes C5 ZR C3 C7 74.7(5) . . . . yes C5 ZR C6 C7 -113.8(7) . . . . yes C5 ZR C7 C6 37.9(4) . . . . yes C5 ZR C8 C9 13.2(7) . . . . yes C5 ZR C8 C12 128.9(5) . . . . yes C5 ZR C9 C8 -168.8(6) . . . . yes C5 ZR C9 C10 76.8(5) . . . . yes C5 ZR C10 C9 -101.6(6) . . . . yes C5 ZR C10 C11 149.4(6) . . . . yes C5 ZR C11 C10 -33.1(6) . . . . yes C5 ZR C11 C12 -148.5(5) . . . . yes C5 ZR C12 C8 -73.8(7) . . . . yes C5 ZR C12 C11 44.5(7) . . . . yes C5 C4 ZR C6 -35.4(5) . . . . yes C5 C4 ZR C7 -74.0(5) . . . . yes C5 C4 ZR C8 7.1(8) . . . . yes C5 C4 ZR C9 12.4(6) . . . . yes C5 C4 ZR C10 45.7(6) . . . . yes C5 C4 ZR C11 77.3(5) . . . . yes C5 C4 ZR C12 79.4(7) . . . . yes C5 C4 C3 C7 0.5(7) . . . . yes C5 C6 ZR C7 113.8(7) . . . . yes C5 C6 ZR C8 -126.2(5) . . . . yes C5 C6 ZR C9 -105.5(6) . . . . yes C5 C6 ZR C10 -73.2(6) . . . . yes C5 C6 ZR C11 -73.0(6) . . . . yes C5 C6 ZR C12 -111.4(5) . . . . yes C6 ZR C3 C7 34.7(5) . . . . yes C6 ZR C8 C9 43.0(6) . . . . yes C6 ZR C8 C12 158.7(5) . . . . yes C6 ZR C9 C8 -138.3(6) . . . . yes C6 ZR C9 C10 107.2(6) . . . . yes C6 ZR C10 C9 -71.2(6) . . . . yes C6 ZR C10 C11 179.8(6) . . . . yes C6 ZR C11 C10 -0.2(7) . . . . yes C6 ZR C11 C12 -115.6(5) . . . . yes C6 ZR C12 C8 -28.7(7) . . . . yes C6 ZR C12 C11 89.5(6) . . . . yes C6 C5 ZR C7 -36.7(5) . . . . yes C6 C5 ZR C8 65.9(6) . . . . yes C6 C5 ZR C9 72.6(6) . . . . yes C6 C5 ZR C10 105.8(6) . . . . yes C6 C5 ZR C11 123.4(5) . . . . yes C6 C5 ZR C12 101.0(6) . . . . yes C6 C7 ZR C8 -71.4(5) . . . . yes C6 C7 ZR C9 -40.7(5) . . . . yes C6 C7 ZR C10 -8.3(6) . . . . yes C6 C7 ZR C11 -13.9(8) . . . . yes C6 C7 ZR C12 -80.0(6) . . . . yes C7 ZR C8 C9 73.2(6) . . . . yes C7 ZR C8 C12 -171.1(5) . . . . yes C7 ZR C9 C8 -118.6(5) . . . . yes C7 ZR C9 C10 126.9(5) . . . . yes C7 ZR C10 C9 -66.9(6) . . . . yes C7 ZR C10 C11 -175.9(5) . . . . yes C7 ZR C11 C10 8.5(9) . . . . yes C7 ZR C11 C12 -106.8(7) . . . . yes C7 ZR C12 C8 15.0(9) . . . . yes C7 ZR C12 C11 133.2(6) . . . . yes C7 C3 ZR C8 -14.7(9) . . . . yes C7 C3 ZR C9 31.7(8) . . . . yes C7 C3 ZR C10 81.2(8) . . . . yes C7 C3 ZR C11 132.4(7) . . . . yes C7 C3 ZR C12 -104(1) . . . . yes C7 C6 ZR C8 120.0(5) . . . . yes C7 C6 ZR C9 140.7(5) . . . . yes C7 C6 ZR C10 173.0(5) . . . . yes C7 C6 ZR C11 173.1(4) . . . . yes C7 C6 ZR C12 134.7(5) . . . . yes C8 ZR C9 C10 -114.5(8) . . . . yes C8 ZR C10 C9 35.5(5) . . . . yes C8 ZR C10 C11 -73.5(5) . . . . yes C8 ZR C11 C10 80.2(6) . . . . yes C8 ZR C11 C12 -35.1(5) . . . . yes C8 ZR C12 C11 118.2(8) . . . . yes C8 C9 ZR C10 114.5(8) . . . . yes C8 C9 ZR C11 74.4(5) . . . . yes C8 C9 ZR C12 36.1(5) . . . . yes C8 C9 C10 C11 2.2(8) . . . . yes C8 C12 ZR C9 -36.3(6) . . . . yes C8 C12 ZR C10 -79.7(6) . . . . yes C8 C12 ZR C11 -118.2(8) . . . . yes C8 C12 C11 C10 1.2(8) . . . . yes C9 ZR C8 C12 115.7(8) . . . . yes C9 ZR C10 C11 -109.0(7) . . . . yes C9 ZR C11 C10 41.1(5) . . . . yes C9 ZR C11 C12 -74.3(6) . . . . yes C9 ZR C12 C11 81.9(6) . . . . yes C9 C8 ZR C10 -39.2(6) . . . . yes C9 C8 ZR C11 -81.3(6) . . . . yes C9 C8 ZR C12 -115.7(8) . . . . yes C9 C8 C12 C11 0.2(9) . . . . yes C9 C10 ZR C11 109.0(7) . . . . yes C9 C10 ZR C12 74.2(5) . . . . yes C9 C10 C11 C12 -2.0(8) . . . . yes C10 ZR C8 C12 76.5(6) . . . . yes C10 ZR C11 C12 -115.4(8) . . . . yes C10 ZR C12 C11 38.5(6) . . . . yes C10 C9 ZR C11 -40.1(5) . . . . yes C10 C9 ZR C12 -78.3(6) . . . . yes C10 C9 C8 C12 -1.6(9) . . . . yes C10 C11 ZR C12 115.4(8) . . . . yes C11 ZR C8 C12 34.4(5) . . . . yes C11 C10 ZR C12 -34.8(4) . . . . yes C11 C10 ZR C12 -34.8(4) . . . . yes #------------------------------------------------------------------------------ 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 ZR C3 2.510(6) . . ? ZR C4 2.514(6) . . ? ZR C5 2.523(7) . . ? ZR C6 2.517(7) . . ? ZR C7 2.513(6) . . ? ZR C8 2.523(7) . . ? ZR C11 2.525(6) . . ? ZR C12 2.535(6) . . ? C8 C10 3.52(1) . 2_545 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------