Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2001 data_global _journal_coden_Cambridge 186 _publ_requested_journal 'Dalton Transactions' loop_ _publ_author_name 'Chikako Takayama' 'Yoshitaka Yamaguchi' 'Noriyuki Suzuki' _publ_contact_author_name 'Dr Noriyuki Suzuki' _publ_contact_author_address ; Dr Noriyuki Suzuki RIKEN (The Inst of Physical & Chemical Research) Wako Saitama 351-0198 JAPAN ; _publ_contact_author_email 'nsuzuki@postman.riken.go.jp' #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. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. Zachariasen, W. H. (1967). Acta Cryst. 23, 558-564. ; _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_(hapto-5-indenyl)Rh(hapto-2-CH2=CH)2Si(hapto-5-C5Me4)2ZrCl2 #compound 2 _database_code_CSD 149756 _publ_section_title ; Crystal and molecular structure of complex 2 ; _publ_section_abstract ; We present the crystal and molecular structure of (hapto-5-indenyl)Rh(hapto-2-CH2=CH)2Si(hapto-5-C5Me4)2ZrCl2: complex 2 ; _publ_section_comment ; The study of the titled structure was undertaken to establish its three dimensional structure. Geometries are tabulated below. All Diagrams and calculations were performed using Crystan (MacScience, Japan). ; _chemical_compound_source 'Organometallic Chemistry laboratory, RIKEN' _exptl_crystal_description 'needle' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _chemical_formula_moiety 'C31 H37 Cl2 Rh1 Si1 Zr1' _chemical_formula_weight 702.80 _cell_length_a 9.363(2) _cell_length_b 10.570(2) _cell_length_c 16.030(3) _cell_angle_alpha 76.17(1) _cell_angle_beta 74.56(1) _cell_angle_gamma 79.08(1) _cell_volume 1471.4(5) _cell_measurement_reflns_used 22 _cell_measurement_theta_min 14.2 _cell_measurement_theta_max 17.4 _cell_formula_units_Z 2 _exptl_crystal_density_diffrn 1.586 _exptl_crystal_density_meas 1.700 _diffrn_radiation_type 'Mo K-alpha' _diffrn_radiation_wavelength 0.71073 _exptl_absorpt_coefficient_mu 11.455 _cell_measurement_temperature '296' _diffrn_measurement_device 'Mac Science MXC18' _diffrn_measurement_method 'theta/2theta' _exptl_absorpt_correction_type 'none' _diffrn_reflns_number 7387 _reflns_number_total 5806 _reflns_number_observed 3567 _reflns_observed_criterion 'refl_observed_if_I_>_3.00_sigma(I)' _diffrn_reflns_av_R_equivalents 0.048 _diffrn_reflns_theta_max 26.47 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 0 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -20 _diffrn_reflns_limit_l_max 20 _refine_ls_structure_factor_coef F _refine_ls_R_factor_obs 0.041 _refine_ls_wR_factor_obs 0.069 _refine_ls_hydrogen_treatment 'noref' _refine_ls_number_reflns 3567 _refine_ls_number_parameters 325 _refine_ls_goodness_of_fit_obs 2.885 _refine_ls_weighting_scheme 'Count statistics' _refine_ls_shift/esd_max 0.0225 _refine_ls_shift/esd_mean 0.0011 _refine_diff_density_min -0.66 _refine_diff_density_max 0.57 _refine_ls_extinction_method 'None' _atom_type_scat_source 'International Tables (1974)' _computing_cell_refinement 'MXC(MAC Science)' _computing_data_collection 'MXC(MAC Science)' _computing_data_reduction 'Crystan' _computing_molecular_graphics 'Crystan' _computing_publication_material 'Crystan' _computing_structure_refinement 'Crystan' _computing_structure_solution 'Crystan' _diffrn_orient_matrix_type 'standard' _diffrn_orient_matrix_UB_11 -0.06627 _diffrn_orient_matrix_UB_12 0.01196 _diffrn_orient_matrix_UB_13 0.05860 _diffrn_orient_matrix_UB_21 0.04197 _diffrn_orient_matrix_UB_22 0.08254 _diffrn_orient_matrix_UB_23 -0.00523 _diffrn_orient_matrix_UB_31 -0.07968 _diffrn_orient_matrix_UB_32 0.05207 _diffrn_orient_matrix_UB_33 -0.03001 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z _symmetry_space_group_name_H-M 'P -1 ' _symmetry_cell_setting 'Triclinic' #================================================== # ATOMIC COORDINATES AND THERMAL PARAMETERS loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_thermal_displace_type Rh 1.13265(7) -0.20234(6) 0.25446(4) 0.0375(3) 1.000 Uij Zr 0.66651(7) 0.28568(6) 0.19415(4) 0.0293(3) 1.000 Uij Cl(1) 0.6817(3) 0.5204(2) 0.1436(2) 0.053(1) 1.000 Uij Cl(2) 0.3957(2) 0.2874(3) 0.2310(2) 0.061(1) 1.000 Uij Si 0.92336(19) 0.02955(18) 0.21458(13) 0.0299(8) 1.000 Uij C(1) 1.1302(9) 0.0074(7) 0.1949(6) 0.040(3) 1.000 Uij C(2) 1.2190(9) -0.0681(9) 0.1344(6) 0.045(4) 1.000 Uij C(3) 0.8983(8) -0.1474(7) 0.2525(5) 0.038(3) 1.000 Uij C(4) 0.9657(11) -0.2328(8) 0.1931(7) 0.053(4) 1.000 Uij C(5) 0.8182(8) 0.1417(7) 0.2930(5) 0.034(3) 1.000 Uij C(6) 0.6657(8) 0.1360(8) 0.3422(5) 0.036(3) 1.000 Uij C(7) 0.6106(9) 0.2613(9) 0.3661(5) 0.043(4) 1.000 Uij C(8) 0.7220(9) 0.3425(8) 0.3315(5) 0.042(3) 1.000 Uij C(9) 0.8486(8) 0.2716(7) 0.2861(5) 0.035(3) 1.000 Uij C(10) 0.5844(11) 0.0196(10) 0.3710(7) 0.055(4) 1.000 Uij C(11) 0.4606(13) 0.2960(12) 0.4255(7) 0.061(5) 1.000 Uij C(12) 0.7122(13) 0.4771(10) 0.3516(7) 0.060(5) 1.000 Uij C(13) 0.9961(10) 0.3246(9) 0.2457(6) 0.048(4) 1.000 Uij C(14) 0.8370(7) 0.1169(6) 0.1189(4) 0.029(3) 1.000 Uij C(15) 0.6891(9) 0.1016(7) 0.1146(5) 0.037(3) 1.000 Uij C(16) 0.6365(9) 0.2137(8) 0.0562(5) 0.043(4) 1.000 Uij C(17) 0.7466(9) 0.2973(8) 0.0231(5) 0.041(4) 1.000 Uij C(18) 0.8707(8) 0.2406(7) 0.0621(5) 0.033(3) 1.000 Uij C(19) 0.6051(10) -0.0153(9) 0.1553(7) 0.055(4) 1.000 Uij C(20) 0.4915(11) 0.2300(11) 0.0264(8) 0.063(5) 1.000 Uij C(21) 0.7407(13) 0.4189(10) -0.0468(6) 0.057(5) 1.000 Uij C(22) 1.0182(10) 0.2931(9) 0.0372(5) 0.046(4) 1.000 Uij C(23) 1.3003(16) -0.3772(12) 0.2779(9) 0.076(7) 1.000 Uij C(24) 1.1614(17) -0.4053(9) 0.3308(9) 0.072(6) 1.000 Uij C(25) 1.1169(11) -0.3258(8) 0.3980(7) 0.051(4) 1.000 Uij C(26) 0.9897(16) -0.3192(15) 0.4687(8) 0.076(7) 1.000 Uij C(27) 0.977(2) -0.236(2) 0.520(1) 0.10(1) 1.000 Uij C(28) 1.078(2) -0.155(2) 0.512(1) 0.09(1) 1.000 Uij C(29) 1.202(2) -0.153(1) 0.444(1) 0.11(1) 1.000 Uij C(30) 1.2276(12) -0.2428(10) 0.3803(7) 0.059(5) 1.000 Uij C(31) 1.3393(12) -0.2720(16) 0.3008(9) 0.081(7) 1.000 Uij H(1) 1.16774 0.05639 0.22578 0.050 1.000 Uiso H(2a) 1.18465 -0.06690 0.08283 0.050 1.000 Uiso H(2b) 1.32465 -0.06430 0.11773 0.050 1.000 Uiso H(3) 0.83128 -0.16741 0.30929 0.050 1.000 Uiso H(4a) 0.93594 -0.31880 0.20626 0.050 1.000 Uiso H(4b) 0.97494 -0.19700 0.13116 0.050 1.000 Uiso H(10a) 0.48273 0.01568 0.40361 0.050 1.000 Uiso H(10b) 0.64333 -0.04452 0.40611 0.050 1.000 Uiso H(10c) 0.59083 -0.00952 0.31761 0.050 1.000 Uiso H(11a) 0.42299 0.38052 0.44091 0.050 1.000 Uiso H(11b) 0.46239 0.23482 0.48031 0.050 1.000 Uiso H(11c) 0.38779 0.27672 0.39971 0.050 1.000 Uiso H(12a) 0.78987 0.53217 0.32731 0.050 1.000 Uiso H(12b) 0.69717 0.46177 0.41461 0.050 1.000 Uiso H(12c) 0.62357 0.52717 0.33511 0.050 1.000 Uiso H(13a) 1.01624 0.41217 0.24073 0.050 1.000 Uiso H(13b) 1.02234 0.31047 0.18623 0.050 1.000 Uiso H(13c) 1.06554 0.26837 0.27763 0.050 1.000 Uiso H(19a) 0.50727 -0.02472 0.15121 0.050 1.000 Uiso H(19b) 0.59897 -0.02902 0.21751 0.050 1.000 Uiso H(19c) 0.66987 -0.08732 0.13241 0.050 1.000 Uiso H(20a) 0.45693 0.30692 -0.01259 0.050 1.000 Uiso H(20b) 0.41543 0.22192 0.08031 0.050 1.000 Uiso H(20c) 0.49723 0.15692 -0.00069 0.050 1.000 Uiso H(21a) 0.81633 0.47625 -0.06916 0.050 1.000 Uiso H(21b) 0.65063 0.47275 -0.02416 0.050 1.000 Uiso H(21c) 0.72943 0.39085 -0.09716 0.050 1.000 Uiso H(22a) 1.04003 0.37609 -0.00019 0.050 1.000 Uiso H(22b) 1.08993 0.22839 0.01001 0.050 1.000 Uiso H(22c) 1.03943 0.29489 0.09231 0.050 1.000 Uiso H(24) 1.10358 -0.46744 0.32506 0.050 1.000 Uiso H(23) 1.35794 -0.42380 0.23264 0.050 1.000 Uiso H(31) 1.42439 -0.22695 0.27124 0.050 1.000 Uiso H(26) 0.91461 -0.37505 0.47824 0.050 1.000 Uiso H(27) 0.88793 -0.23240 0.56683 0.050 1.000 Uiso H(28) 1.06503 -0.09821 0.55221 0.050 1.000 Uiso H(29) 1.27564 -0.09719 0.43641 0.050 1.000 Uiso 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 Rh 0.0347(3) 0.0307(3) 0.0406(4) 0.0065(2) -.0141(3) -.0060(3) Zr 0.0250(3) 0.0281(3) 0.0296(3) -.0005(3) -.0075(3) -.0029(3) Cl(1) 0.074(1) 0.029(1) 0.048(1) -0.004(1) -0.018(1) 0.000(1) Cl(2) 0.0278(8) 0.0803(16) 0.0670(15) -.0019(9) -.0083(9) -.0223(12) Si 0.0255(9) 0.0276(8) 0.0319(9) -.0011(7) -.0092(7) -.0028(7) C(1) 0.035(3) 0.033(3) 0.047(4) -0.003(3) -0.020(3) -0.006(3) C(2) 0.029(3) 0.059(5) 0.038(4) -0.004(3) -0.001(3) -0.003(3) C(3) 0.032(3) 0.032(3) 0.044(4) -0.003(3) -0.008(3) -0.002(3) C(4) 0.055(5) 0.034(4) 0.065(6) -0.001(3) -0.025(4) -0.015(4) C(5) 0.032(3) 0.035(3) 0.031(3) 0.002(3) -0.012(3) -0.004(3) C(6) 0.034(3) 0.039(4) 0.028(3) -0.002(3) -0.001(3) -0.004(3) C(7) 0.038(4) 0.052(4) 0.032(4) -0.001(3) -0.006(3) -0.010(3) C(8) 0.042(4) 0.043(4) 0.035(4) 0.006(3) -0.014(3) -0.013(3) C(9) 0.032(3) 0.035(3) 0.034(3) -0.001(3) -0.011(3) -0.005(3) C(10) 0.053(5) 0.045(5) 0.052(5) -0.018(4) 0.009(4) 0.006(4) C(11) 0.058(5) 0.065(6) 0.045(5) 0.009(5) 0.000(4) -0.007(4) C(12) 0.072(6) 0.048(5) 0.054(5) 0.003(4) -0.017(5) -0.022(4) C(13) 0.044(4) 0.047(4) 0.047(4) -0.013(3) -0.016(4) -0.008(3) C(14) 0.029(3) 0.027(3) 0.027(3) 0.001(2) -0.005(2) -0.007(2) C(15) 0.039(4) 0.030(3) 0.040(4) -0.002(3) -0.020(3) -0.008(3) C(16) 0.039(4) 0.044(4) 0.041(4) 0.005(3) -0.023(3) -0.011(3) C(17) 0.044(4) 0.045(4) 0.027(3) 0.001(3) -0.013(3) -0.006(3) C(18) 0.031(3) 0.027(3) 0.035(3) 0.002(2) -0.010(3) -0.005(2) C(19) 0.043(4) 0.046(4) 0.071(6) -0.011(3) -0.027(4) -0.012(4) C(20) 0.049(5) 0.067(6) 0.071(6) 0.018(4) -0.041(5) -0.027(5) C(21) 0.069(6) 0.055(5) 0.033(4) 0.001(4) -0.012(4) 0.004(4) C(22) 0.048(4) 0.050(4) 0.032(4) -0.017(4) -0.002(3) 0.000(3) C(23) 0.084(9) 0.055(6) 0.069(7) 0.047(6) -0.022(6) -0.008(5) C(24) 0.105(9) 0.030(4) 0.078(7) -0.007(5) -0.057(7) 0.000(4) C(25) 0.061(5) 0.032(4) 0.052(5) -0.006(3) -0.030(4) 0.013(3) C(26) 0.082(8) 0.086(8) 0.044(5) -0.010(6) -0.020(5) 0.018(5) C(27) 0.10(1) 0.13(1) 0.05(1) 0.00(1) -0.02(1) 0.01(1) C(28) 0.13(1) 0.10(1) 0.04(1) 0.03(1) -0.03(1) -0.02(1) C(29) 0.13(1) 0.06(1) 0.13(1) -0.02(1) -0.10(1) 0.01(1) C(30) 0.057(5) 0.052(5) 0.063(6) -0.010(4) -0.042(5) 0.009(4) C(31) 0.041(5) 0.104(10) 0.076(8) 0.008(6) -0.027(5) 0.021(7) 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 Rh C(1) 2.193(8) . . yes Rh C(2) 2.161(9) . . yes Rh C(3) 2.168(8) . . yes Rh C(4) 2.162(10) . . yes Rh C(23) 2.215(14) . . yes Rh C(24) 2.208(11) . . yes Rh C(25) 2.340(10) . . yes Rh C(30) 2.333(11) . . yes Rh C(31) 2.191(12) . . yes Zr Cl(1) 2.438(3) . . yes Zr Cl(2) 2.443(3) . . yes Zr C(5) 2.463(8) . . yes Zr C(6) 2.518(8) . . yes Zr C(7) 2.623(8) . . yes Zr C(8) 2.616(8) . . yes Zr C(9) 2.497(8) . . yes Zr C(14) 2.472(7) . . yes Zr C(15) 2.518(8) . . yes Zr C(16) 2.600(8) . . yes Zr C(17) 2.622(8) . . yes Zr C(18) 2.518(8) . . yes Si C(1) 1.856(8) . . yes Si C(3) 1.863(8) . . yes Si C(5) 1.888(8) . . yes Si C(14) 1.887(7) . . yes C(1) C(2) 1.398(12) . . yes C(3) C(4) 1.413(13) . . yes C(23) C(24) 1.39(3) . . yes C(23) C(31) 1.388(19) . . yes C(24) C(25) 1.450(15) . . yes C(25) C(26) 1.412(17) . . yes C(25) C(30) 1.412(14) . . yes C(26) C(27) 1.31(3) . . yes C(27) C(28) 1.36(3) . . yes C(28) C(29) 1.35(3) . . yes C(29) C(30) 1.50(2) . . yes C(30) C(31) 1.472(18) . . yes C(5) C(6) 1.440(11) . . yes C(5) C(9) 1.427(11) . . yes C(6) C(7) 1.430(12) . . yes C(6) C(10) 1.484(13) . . yes C(7) C(8) 1.391(12) . . yes C(7) C(11) 1.508(14) . . yes C(8) C(9) 1.401(12) . . yes C(8) C(12) 1.513(13) . . yes C(9) C(13) 1.511(12) . . yes C(14) C(15) 1.445(10) . . yes C(14) C(18) 1.439(10) . . yes C(15) C(16) 1.419(12) . . yes C(15) C(19) 1.511(12) . . yes C(16) C(17) 1.398(12) . . yes C(16) C(20) 1.523(13) . . yes C(17) C(18) 1.430(11) . . yes C(17) C(21) 1.493(13) . . yes C(18) C(22) 1.505(11) . . yes C(1) H(1) 0.960(8) . . yes C(2) H(2a) 0.960(8) . . yes C(2) H(2b) 0.960(8) . . yes C(3) H(3) 0.960(9) . . yes C(4) H(4a) 0.960(9) . . yes C(4) H(4b) 0.960(11) . . yes C(23) H(23) 0.960(13) . . yes C(24) H(24) 0.960(12) . . yes C(26) H(26) 0.960(14) . . yes C(27) H(27) 0.960(17) . . yes C(28) H(28) 0.959(15) . . yes C(29) H(29) 0.959(17) . . yes C(31) H(31) 0.960(13) . . yes C(10) H(10a) 0.960(11) . . yes C(10) H(10b) 0.960(11) . . yes C(10) H(10c) 0.960(10) . . yes C(11) H(11a) 0.961(12) . . yes C(11) H(11b) 0.960(11) . . yes C(11) H(11c) 0.959(11) . . yes C(12) H(12a) 0.960(11) . . yes C(12) H(12b) 0.960(11) . . yes C(12) H(12c) 0.960(12) . . yes C(13) H(13a) 0.960(9) . . yes C(13) H(13b) 0.960(9) . . yes C(13) H(13c) 0.960(10) . . yes C(19) H(19a) 0.960(9) . . yes C(19) H(19b) 0.960(11) . . yes C(19) H(19c) 0.960(10) . . yes C(20) H(20a) 0.960(12) . . yes C(20) H(20b) 0.960(12) . . yes C(20) H(20c) 0.960(11) . . yes C(21) H(21a) 0.960(11) . . yes C(21) H(21b) 0.960(12) . . yes C(21) H(21c) 0.961(10) . . yes C(22) H(22a) 0.960(10) . . yes C(22) H(22b) 0.960(10) . . yes C(22) H(22c) 0.961(8) . . 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 C(1) Rh C(2) 37.5(4) . . . yes C(1) Rh C(3) 79.7(3) . . . yes C(1) Rh C(4) 95.3(4) . . . yes C(1) Rh C(23) 137.9(5) . . . yes C(1) Rh C(24) 168.7(5) . . . yes C(1) Rh C(25) 134.6(4) . . . yes C(1) Rh C(30) 108.1(4) . . . yes C(1) Rh C(31) 108.2(5) . . . yes C(2) Rh C(3) 96.7(3) . . . yes C(2) Rh C(4) 88.7(4) . . . yes C(2) Rh C(23) 110.6(5) . . . yes C(2) Rh C(24) 145.0(5) . . . yes C(2) Rh C(25) 157.9(4) . . . yes C(2) Rh C(30) 122.9(4) . . . yes C(2) Rh C(31) 99.0(5) . . . yes C(3) Rh C(4) 38.1(4) . . . yes C(3) Rh C(23) 141.5(5) . . . yes C(3) Rh C(24) 108.1(5) . . . yes C(3) Rh C(25) 101.3(4) . . . yes C(3) Rh C(30) 124.9(4) . . . yes C(3) Rh C(31) 162.1(5) . . . yes C(4) Rh C(23) 113.9(5) . . . yes C(4) Rh C(24) 95.8(5) . . . yes C(4) Rh C(25) 113.4(4) . . . yes C(4) Rh C(30) 148.3(4) . . . yes C(4) Rh C(31) 150.4(5) . . . yes C(23) Rh C(24) 36.7(6) . . . yes C(23) Rh C(25) 60.9(5) . . . yes C(23) Rh C(30) 60.9(5) . . . yes C(23) Rh C(31) 36.7(6) . . . yes C(24) Rh C(25) 37.1(4) . . . yes C(24) Rh C(30) 60.8(5) . . . yes C(24) Rh C(31) 62.0(6) . . . yes C(25) Rh C(30) 35.2(4) . . . yes C(25) Rh C(31) 61.5(5) . . . yes C(30) Rh C(31) 37.8(5) . . . yes Cl(1) Zr Cl(2) 100.3(1) . . . yes Cl(1) Zr C(5) 122.7(2) . . . yes Cl(1) Zr C(6) 131.8(2) . . . yes Cl(1) Zr C(7) 101.7(3) . . . yes Cl(1) Zr C(8) 79.2(2) . . . yes Cl(1) Zr C(9) 89.4(2) . . . yes Cl(1) Zr C(14) 123.0(2) . . . yes Cl(1) Zr C(15) 133.0(2) . . . yes Cl(1) Zr C(16) 103.5(2) . . . yes Cl(1) Zr C(17) 80.3(2) . . . yes Cl(1) Zr C(18) 89.7(2) . . . yes Cl(2) Zr C(5) 120.0(2) . . . yes Cl(2) Zr C(6) 86.9(2) . . . yes Cl(2) Zr C(7) 80.1(2) . . . yes Cl(2) Zr C(8) 104.5(2) . . . yes Cl(2) Zr C(9) 132.5(2) . . . yes Cl(2) Zr C(14) 121.1(2) . . . yes Cl(2) Zr C(15) 87.9(2) . . . yes Cl(2) Zr C(16) 80.2(2) . . . yes Cl(2) Zr C(17) 104.5(2) . . . yes Cl(2) Zr C(18) 133.3(2) . . . yes C(5) Zr C(6) 33.6(3) . . . yes C(5) Zr C(7) 53.8(3) . . . yes C(5) Zr C(8) 53.8(3) . . . yes C(5) Zr C(9) 33.4(3) . . . yes C(5) Zr C(14) 69.7(3) . . . yes C(5) Zr C(15) 90.1(3) . . . yes C(5) Zr C(16) 121.1(3) . . . yes C(5) Zr C(17) 121.0(3) . . . yes C(5) Zr C(18) 90.0(3) . . . yes C(6) Zr C(7) 32.2(3) . . . yes C(6) Zr C(8) 53.2(3) . . . yes C(6) Zr C(9) 54.6(3) . . . yes C(6) Zr C(14) 90.7(3) . . . yes C(6) Zr C(15) 94.5(3) . . . yes C(6) Zr C(16) 124.7(3) . . . yes C(6) Zr C(17) 144.1(3) . . . yes C(6) Zr C(18) 119.4(3) . . . yes C(7) Zr C(8) 30.8(3) . . . yes C(7) Zr C(9) 52.4(3) . . . yes C(7) Zr C(14) 121.3(3) . . . yes C(7) Zr C(15) 125.3(3) . . . yes C(7) Zr C(16) 150.3(3) . . . yes C(7) Zr C(17) 174.7(3) . . . yes C(7) Zr C(18) 142.5(3) . . . yes C(8) Zr C(9) 31.7(3) . . . yes C(8) Zr C(14) 120.0(3) . . . yes C(8) Zr C(15) 143.5(3) . . . yes C(8) Zr C(16) 174.3(3) . . . yes C(8) Zr C(17) 146.9(3) . . . yes C(8) Zr C(18) 122.2(3) . . . yes C(9) Zr C(14) 89.3(3) . . . yes C(9) Zr C(15) 118.5(3) . . . yes C(9) Zr C(16) 142.7(3) . . . yes C(9) Zr C(17) 123.0(3) . . . yes C(9) Zr C(18) 92.7(3) . . . yes C(14) Zr C(15) 33.7(3) . . . yes C(14) Zr C(16) 54.3(3) . . . yes C(14) Zr C(17) 54.1(3) . . . yes C(14) Zr C(18) 33.5(3) . . . yes C(15) Zr C(16) 32.1(3) . . . yes C(15) Zr C(17) 53.0(3) . . . yes C(15) Zr C(18) 54.7(3) . . . yes C(16) Zr C(17) 31.1(3) . . . yes C(16) Zr C(18) 53.2(3) . . . yes C(17) Zr C(18) 32.2(3) . . . yes C(1) Si C(3) 97.4(4) . . . yes C(1) Si C(5) 115.9(4) . . . yes C(1) Si C(14) 117.8(4) . . . yes C(3) Si C(5) 116.2(4) . . . yes C(3) Si C(14) 114.2(4) . . . yes C(5) Si C(14) 96.7(3) . . . yes Rh C(1) Si 90.7(4) . . . yes Rh C(1) C(2) 70.0(5) . . . yes Si C(1) C(2) 120.5(6) . . . yes Rh C(2) C(1) 72.5(5) . . . yes Rh C(3) Si 91.3(4) . . . yes Rh C(3) C(4) 70.8(5) . . . yes Si C(3) C(4) 118.0(7) . . . yes Rh C(4) C(3) 71.2(5) . . . yes Rh C(23) C(24) 71.4(7) . . . yes Rh C(23) C(31) 70.7(8) . . . yes C(24) C(23) C(31) 109.2(11) . . . yes Rh C(24) C(23) 71.9(7) . . . yes Rh C(24) C(25) 76.4(6) . . . yes C(23) C(24) C(25) 108.7(11) . . . yes Rh C(25) C(24) 66.5(6) . . . yes Rh C(25) C(26) 125.0(8) . . . yes Rh C(25) C(30) 72.1(6) . . . yes C(24) C(25) C(26) 131.5(11) . . . yes C(24) C(25) C(30) 106.9(10) . . . yes C(26) C(25) C(30) 121.6(10) . . . yes C(25) C(26) C(27) 118.9(14) . . . yes C(26) C(27) C(28) 124.7(16) . . . yes C(27) C(28) C(29) 120.1(16) . . . yes C(28) C(29) C(30) 120.0(15) . . . yes Rh C(30) C(25) 72.7(6) . . . yes Rh C(30) C(29) 126.6(9) . . . yes Rh C(30) C(31) 65.9(7) . . . yes C(25) C(30) C(29) 114.8(11) . . . yes C(25) C(30) C(31) 107.1(10) . . . yes C(29) C(30) C(31) 138.2(12) . . . yes Rh C(31) C(23) 72.6(8) . . . yes Rh C(31) C(30) 76.3(7) . . . yes C(23) C(31) C(30) 107.6(11) . . . yes Zr C(5) Si 96.9(3) . . . yes Zr C(5) C(6) 75.3(5) . . . yes Zr C(5) C(9) 74.6(5) . . . yes Si C(5) C(6) 124.4(6) . . . yes Si C(5) C(9) 124.4(6) . . . yes C(6) C(5) C(9) 106.7(7) . . . yes Zr C(6) C(5) 71.1(5) . . . yes Zr C(6) C(7) 77.9(5) . . . yes Zr C(6) C(10) 121.0(6) . . . yes C(5) C(6) C(7) 106.8(7) . . . yes C(5) C(6) C(10) 127.2(8) . . . yes C(7) C(6) C(10) 125.7(8) . . . yes Zr C(7) C(6) 69.8(5) . . . yes Zr C(7) C(8) 74.3(5) . . . yes Zr C(7) C(11) 125.9(6) . . . yes C(6) C(7) C(8) 109.1(7) . . . yes C(6) C(7) C(11) 125.3(8) . . . yes C(8) C(7) C(11) 125.4(9) . . . yes Zr C(8) C(7) 74.9(5) . . . yes Zr C(8) C(9) 69.5(5) . . . yes Zr C(8) C(12) 127.9(6) . . . yes C(7) C(8) C(9) 108.4(8) . . . yes C(7) C(8) C(12) 124.5(8) . . . yes C(9) C(8) C(12) 126.6(8) . . . yes Zr C(9) C(5) 72.0(5) . . . yes Zr C(9) C(8) 78.8(5) . . . yes Zr C(9) C(13) 120.8(6) . . . yes C(5) C(9) C(8) 109.0(7) . . . yes C(5) C(9) C(13) 127.3(7) . . . yes C(8) C(9) C(13) 123.4(7) . . . yes Zr C(14) Si 96.6(3) . . . yes Zr C(14) C(15) 74.9(4) . . . yes Zr C(14) C(18) 75.0(4) . . . yes Si C(14) C(15) 123.0(5) . . . yes Si C(14) C(18) 125.8(5) . . . yes C(15) C(14) C(18) 106.6(6) . . . yes Zr C(15) C(14) 71.4(4) . . . yes Zr C(15) C(16) 77.1(5) . . . yes Zr C(15) C(19) 122.1(6) . . . yes C(14) C(15) C(16) 107.9(7) . . . yes C(14) C(15) C(19) 128.6(7) . . . yes C(16) C(15) C(19) 123.3(8) . . . yes Zr C(16) C(15) 70.8(5) . . . yes Zr C(16) C(17) 75.3(5) . . . yes Zr C(16) C(20) 125.9(7) . . . yes C(15) C(16) C(17) 109.1(7) . . . yes C(15) C(16) C(20) 124.6(8) . . . yes C(17) C(16) C(20) 125.9(8) . . . yes Zr C(17) C(16) 73.6(5) . . . yes Zr C(17) C(18) 69.9(4) . . . yes Zr C(17) C(21) 126.2(6) . . . yes C(16) C(17) C(18) 108.4(7) . . . yes C(16) C(17) C(21) 125.6(8) . . . yes C(18) C(17) C(21) 125.8(8) . . . yes Zr C(18) C(14) 71.5(4) . . . yes Zr C(18) C(17) 77.9(5) . . . yes Zr C(18) C(22) 123.3(5) . . . yes C(14) C(18) C(17) 108.0(6) . . . yes C(14) C(18) C(22) 126.5(7) . . . yes C(17) C(18) C(22) 125.0(7) . . . yes Rh C(1) H(1) 114.3(7) . . . yes Si C(1) H(1) 114.4(7) . . . yes C(2) C(1) H(1) 124.9(8) . . . yes Rh C(2) H(2a) 117.7(7) . . . yes Rh C(2) H(2b) 117.9(7) . . . yes C(1) C(2) H(2a) 118.0(8) . . . yes C(1) C(2) H(2b) 118.1(9) . . . yes H(2a) C(2) H(2b) 109.0(9) . . . yes Rh C(3) H(3) 114.0(6) . . . yes Si C(3) H(3) 114.2(6) . . . yes C(4) C(3) H(3) 127.6(8) . . . yes Rh C(4) H(4a) 118.5(8) . . . yes Rh C(4) H(4b) 118.2(8) . . . yes C(3) C(4) H(4a) 118.6(10) . . . yes C(3) C(4) H(4b) 117.6(9) . . . yes H(4a) C(4) H(4b) 109.0(10) . . . yes Rh C(23) H(23) 123.5(11) . . . yes C(24) C(23) H(23) 124.3(13) . . . yes C(31) C(23) H(23) 126.5(14) . . . yes Rh C(24) H(24) 118.5(11) . . . yes C(23) C(24) H(24) 126.6(12) . . . yes C(25) C(24) H(24) 124.7(13) . . . yes C(25) C(26) H(26) 119.9(13) . . . yes C(27) C(26) H(26) 121.2(14) . . . yes C(26) C(27) H(27) 117.0(19) . . . yes C(28) C(27) H(27) 118.3(19) . . . yes C(27) C(28) H(28) 121.4(17) . . . yes C(29) C(28) H(28) 118.5(19) . . . yes C(28) C(29) H(29) 121.9(17) . . . yes C(30) C(29) H(29) 118.1(17) . . . yes Rh C(31) H(31) 117.9(11) . . . yes C(23) C(31) H(31) 126.6(15) . . . yes C(30) C(31) H(31) 125.8(14) . . . yes C(6) C(10) H(10a) 127.3(10) . . . yes C(6) C(10) H(10b) 104.5(9) . . . yes C(6) C(10) H(10c) 104.9(9) . . . yes H(10a) C(10) H(10b) 105.2(10) . . . yes H(10a) C(10) H(10c) 105.2(10) . . . yes H(10b) C(10) H(10c) 109.0(10) . . . yes C(7) C(11) H(11a) 125.4(11) . . . yes C(7) C(11) H(11b) 104.2(10) . . . yes C(7) C(11) H(11c) 105.8(10) . . . yes H(11a) C(11) H(11b) 105.9(11) . . . yes H(11a) C(11) H(11c) 105.9(11) . . . yes H(11b) C(11) H(11c) 109.0(11) . . . yes C(8) C(12) H(12a) 123.7(10) . . . yes C(8) C(12) H(12b) 104.6(9) . . . yes C(8) C(12) H(12c) 105.9(10) . . . yes H(12a) C(12) H(12b) 106.5(11) . . . yes H(12a) C(12) H(12c) 106.5(10) . . . yes H(12b) C(12) H(12c) 109.0(11) . . . yes C(9) C(13) H(13a) 127.2(9) . . . yes C(9) C(13) H(13b) 104.4(8) . . . yes C(9) C(13) H(13c) 105.4(8) . . . yes H(13a) C(13) H(13b) 105.0(9) . . . yes H(13a) C(13) H(13c) 105.1(9) . . . yes H(13b) C(13) H(13c) 109.0(9) . . . yes C(15) C(19) H(19a) 127.7(10) . . . yes C(15) C(19) H(19b) 104.9(8) . . . yes C(15) C(19) H(19c) 104.7(9) . . . yes H(19a) C(19) H(19b) 104.8(10) . . . yes H(19a) C(19) H(19c) 104.8(9) . . . yes H(19b) C(19) H(19c) 109.0(10) . . . yes C(16) C(20) H(20a) 123.5(10) . . . yes C(16) C(20) H(20b) 104.3(10) . . . yes C(16) C(20) H(20c) 106.8(9) . . . yes H(20a) C(20) H(20b) 106.3(10) . . . yes H(20a) C(20) H(20c) 106.3(11) . . . yes H(20b) C(20) H(20c) 109.0(11) . . . yes C(17) C(21) H(21a) 125.4(11) . . . yes C(17) C(21) H(21b) 104.8(9) . . . yes C(17) C(21) H(21c) 105.5(9) . . . yes H(21a) C(21) H(21b) 105.7(11) . . . yes H(21a) C(21) H(21c) 105.7(9) . . . yes H(21b) C(21) H(21c) 109.0(11) . . . yes C(18) C(22) H(22a) 126.2(9) . . . yes C(18) C(22) H(22b) 105.6(8) . . . yes C(18) C(22) H(22c) 105.1(8) . . . yes H(22a) C(22) H(22b) 105.1(8) . . . yes H(22a) C(22) H(22c) 105.1(9) . . . yes H(22b) C(22) H(22c) 109.0(9) . . . yes #=================================================== #===END #--------------------------------------------------------------------------- data_yam732/(vinyl)2Si(CpMe4)2Z #(CH2=CH)2Si(hapto-5-C5Me4)2ZrCl2 compound 4 _database_code_CSD 149757 #--------------------------------------------------------------------------- #-- # CHEMICAL DATA _chemical_formula_sum 'C22 H30 Cl2 Si Zr ' _chemical_formula_moiety 'C22 H30 Cl2 Si Zr ' _chemical_formula_weight 484.69 _chemical_melting_point ? #--------------------------------------------------------------------------- #-- # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 9.7793(8) _cell_length_b 10.2885(5) _cell_length_c 12.913(1) _cell_angle_alpha 73.448(5) _cell_angle_beta 89.832(7) _cell_angle_gamma 63.875(5) _cell_volume 1106.8(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 22 _cell_measurement_theta_min 10.5 _cell_measurement_theta_max 18.1 _cell_measurement_temperature 296.2 #--------------------------------------------------------------------------- #-- _exptl_crystal_description 'cube' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.580 _exptl_crystal_size_mid 0.290 _exptl_crystal_size_min 0.140 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.454 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.796 _exptl_absorpt_correction_type none #--------------------------------------------------------------------------- #-- # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type ? _diffrn_reflns_number 5366 _diffrn_reflns_av_R_equivalents 0.010 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 1.0016 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 1.0016 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_limit_l_max 16 #--------------------------------------------------------------------------- #-- # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 2.0 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^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 5071 _reflns_number_gt 4581 _reflns_threshold_expression F^2^>2.0\s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0291 _refine_ls_wR_factor_ref 0.0475 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4581 _refine_ls_number_parameters 236 _refine_ls_goodness_of_fit_ref 1.252 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo) + 0.00099|Fo|^2^]' _refine_ls_shift/su_max 0.3269 _refine_diff_density_max 0.46 _refine_diff_density_min -0.41 _refine_ls_extinction_method 'Zachariasen(1967) type 2 Gaussian isotropic' _refine_ls_extinction_coef 0.011(2) _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) ; 'Cl' 'Cl' 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'Si' 'Si' 0.082 0.070 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; '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 0.72123(2) 0.03991(2) 0.22396(1) 0.03094(6) Uani 1.00 d . . . Cl(1) Cl 0.55929(8) -0.08002(8) 0.29401(6) 0.0602(2) Uani 1.00 d . . . Cl(2) Cl 0.82873(7) -0.08953(7) 0.09044(5) 0.0532(2) Uani 1.00 d . . . Si Si 0.78641(7) 0.29865(7) 0.28530(6) 0.0429(2) Uani 1.00 d . . . C(1) C 0.7098(4) 0.3915(3) 0.3911(3) 0.0638(9) Uani 1.00 d . . . C(2) C 0.6039(6) 0.5263(4) 0.3787(3) 0.095(1) Uani 1.00 d . . . C(3) C 0.9171(4) 0.3779(4) 0.2219(3) 0.0701(10) Uani 1.00 d . . . C(4) C 0.8992(4) 0.5108(4) 0.2011(4) 0.096(1) Uani 1.00 d . . . C(5) C 0.8831(2) 0.0853(2) 0.3412(2) 0.0375(5) Uani 1.00 d . . . C(6) C 0.9889(2) -0.0166(2) 0.2889(2) 0.0383(5) Uani 1.00 d . . . C(7) C 0.9927(2) -0.1621(2) 0.3329(2) 0.0417(5) Uani 1.00 d . . . C(8) C 0.8901(3) -0.1527(3) 0.4096(2) 0.0439(5) Uani 1.00 d . . . C(9) C 0.8216(2) -0.0020(2) 0.4158(2) 0.0405(5) Uani 1.00 d . . . C(10) C 1.0946(3) 0.0093(3) 0.2106(2) 0.0521(7) Uani 1.00 d . . . C(11) C 1.1019(3) -0.3043(3) 0.3086(2) 0.0583(7) Uani 1.00 d . . . C(12) C 0.8667(4) -0.2818(3) 0.4810(2) 0.0655(8) Uani 1.00 d . . . C(13) C 0.7192(3) 0.0430(3) 0.4989(2) 0.0568(7) Uani 1.00 d . . . C(14) C 0.6366(2) 0.3161(2) 0.1830(2) 0.0374(5) Uani 1.00 d . . . C(15) C 0.6659(2) 0.2888(2) 0.0804(2) 0.0405(5) Uani 1.00 d . . . C(16) C 0.5541(3) 0.2524(2) 0.0451(2) 0.0446(5) Uani 1.00 d . . . C(17) C 0.4533(2) 0.2575(3) 0.1240(2) 0.0447(6) Uani 1.00 d . . . C(18) C 0.5030(2) 0.2944(2) 0.2093(2) 0.0399(5) Uani 1.00 d . . . C(19) C 0.7812(3) 0.3110(3) 0.0097(2) 0.0567(7) Uani 1.00 d . . . C(20) C 0.5346(4) 0.2320(4) -0.0629(2) 0.0662(8) Uani 1.00 d . . . C(21) C 0.3087(3) 0.2421(4) 0.1146(3) 0.0643(8) Uani 1.00 d . . . C(22) C 0.4129(3) 0.3225(3) 0.3022(2) 0.0539(7) Uani 1.00 d . . . H(1) H 0.7587 0.3285 0.4662 0.0724 Uiso 1.00 calc . . . H(2) H 1.0081 0.3059 0.2012 0.0794 Uiso 1.00 calc . . . H(3) H 0.5750 0.5615 0.4413 0.1075 Uiso 1.00 calc . . . H(4) H 0.5529 0.5935 0.3087 0.1075 Uiso 1.00 calc . . . H(5) H 0.8146 0.5848 0.2182 0.1175 Uiso 1.00 calc . . . H(6) H 0.9778 0.5349 0.1673 0.1175 Uiso 1.00 calc . . . H(7) H 1.1984 -0.0536 0.2423 0.0622 Uiso 1.00 calc . . . H(8) H 1.0771 -0.0128 0.1458 0.0622 Uiso 1.00 calc . . . H(9) H 1.0735 0.1139 0.1899 0.0622 Uiso 1.00 calc . . . H(10) H 1.0839 -0.3862 0.3471 0.0693 Uiso 1.00 calc . . . H(11) H 1.0898 -0.2885 0.2325 0.0693 Uiso 1.00 calc . . . H(12) H 1.2059 -0.3268 0.3315 0.0693 Uiso 1.00 calc . . . H(13) H 0.7587 -0.2584 0.4730 0.0795 Uiso 1.00 calc . . . H(14) H 0.9226 -0.3730 0.4621 0.0795 Uiso 1.00 calc . . . H(15) H 0.8982 -0.3026 0.5562 0.0795 Uiso 1.00 calc . . . H(16) H 0.6851 0.1478 0.4905 0.0677 Uiso 1.00 calc . . . H(17) H 0.6317 0.0265 0.4904 0.0677 Uiso 1.00 calc . . . H(18) H 0.7740 -0.0169 0.5705 0.0677 Uiso 1.00 calc . . . H(19) H 0.8430 0.2175 -0.0068 0.0681 Uiso 1.00 calc . . . H(20) H 0.7308 0.3900 -0.0561 0.0681 Uiso 1.00 calc . . . H(21) H 0.8475 0.3322 0.0476 0.0681 Uiso 1.00 calc . . . H(22) H 0.4505 0.2096 -0.0673 0.0781 Uiso 1.00 calc . . . H(23) H 0.5116 0.3256 -0.1201 0.0781 Uiso 1.00 calc . . . H(24) H 0.6251 0.1530 -0.0728 0.0781 Uiso 1.00 calc . . . H(25) H 0.2212 0.3331 0.1105 0.0757 Uiso 1.00 calc . . . H(26) H 0.3006 0.2145 0.0500 0.0757 Uiso 1.00 calc . . . H(27) H 0.3115 0.1610 0.1762 0.0757 Uiso 1.00 calc . . . H(28) H 0.4654 0.3462 0.3507 0.0625 Uiso 1.00 calc . . . H(29) H 0.3135 0.4053 0.2750 0.0625 Uiso 1.00 calc . . . H(30) H 0.4043 0.2335 0.3414 0.0625 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 0.0329(1) 0.0287(1) 0.0333(1) -0.01472(9) 0.00954(8) -0.01142(8) Cl(1) 0.0578(4) 0.0576(4) 0.0720(4) -0.0398(3) 0.0129(3) -0.0076(3) Cl(2) 0.0599(4) 0.0493(3) 0.0467(3) -0.0145(3) 0.0102(3) -0.0273(3) Si 0.0455(3) 0.0406(3) 0.0564(4) -0.0252(3) 0.0175(3) -0.0254(3) C(1) 0.080(2) 0.060(2) 0.067(2) -0.034(1) 0.019(1) -0.039(1) C(2) 0.141(4) 0.060(2) 0.085(2) -0.037(2) 0.052(2) -0.038(2) C(3) 0.064(2) 0.063(2) 0.111(3) -0.045(1) 0.035(2) -0.041(2) C(4) 0.073(2) 0.070(2) 0.146(4) -0.048(2) 0.017(2) -0.007(2) C(5) 0.0368(10) 0.043(1) 0.0393(10) -0.0204(8) 0.0089(8) -0.0182(8) C(6) 0.0332(9) 0.043(1) 0.040(1) -0.0158(8) 0.0094(8) -0.0173(9) C(7) 0.040(1) 0.037(1) 0.039(1) -0.0101(8) 0.0040(8) -0.0109(8) C(8) 0.046(1) 0.042(1) 0.035(1) -0.0171(9) 0.0056(9) -0.0057(9) C(9) 0.042(1) 0.045(1) 0.0339(10) -0.0184(9) 0.0080(8) -0.0135(8) C(10) 0.041(1) 0.059(1) 0.059(1) -0.023(1) 0.019(1) -0.023(1) C(11) 0.055(1) 0.040(1) 0.059(1) -0.003(1) 0.004(1) -0.017(1) C(12) 0.073(2) 0.048(1) 0.056(2) -0.024(1) 0.006(1) 0.006(1) C(13) 0.061(1) 0.069(2) 0.042(1) -0.027(1) 0.022(1) -0.023(1) C(14) 0.0389(10) 0.0269(9) 0.045(1) -0.0140(8) 0.0141(8) -0.0115(8) C(15) 0.044(1) 0.0330(10) 0.039(1) -0.0146(8) 0.0113(8) -0.0077(8) C(16) 0.043(1) 0.037(1) 0.041(1) -0.0099(9) 0.0007(9) -0.0062(9) C(17) 0.034(1) 0.039(1) 0.053(1) -0.0118(8) 0.0036(9) -0.0115(9) C(18) 0.0356(10) 0.0334(10) 0.047(1) -0.0121(8) 0.0135(8) -0.0141(8) C(19) 0.068(2) 0.056(1) 0.046(1) -0.033(1) 0.026(1) -0.010(1) C(20) 0.072(2) 0.071(2) 0.041(1) -0.021(1) -0.004(1) -0.017(1) C(21) 0.039(1) 0.071(2) 0.084(2) -0.026(1) 0.003(1) -0.024(2) C(22) 0.045(1) 0.055(1) 0.063(1) -0.018(1) 0.027(1) -0.028(1) #--------------------------------------------------------------------------- #-- _computing_data_collection '.' _computing_cell_refinement '.' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 Cl(1) 2.4342(6) . . yes Zr Cl(2) 2.4323(5) . . yes Zr C(5) 2.466(2) . . yes Zr C(6) 2.508(2) . . yes Zr C(7) 2.616(2) . . yes Zr C(8) 2.615(2) . . yes Zr C(9) 2.514(2) . . yes Zr C(14) 2.472(2) . . yes Zr C(15) 2.523(2) . . yes Zr C(16) 2.604(2) . . yes Zr C(17) 2.598(2) . . yes Zr C(18) 2.499(2) . . yes Si C(1) 1.856(3) . . yes Si C(3) 1.871(3) . . yes Si C(5) 1.873(2) . . yes Si C(14) 1.889(2) . . yes C(1) C(2) 1.278(4) . . yes C(3) C(4) 1.246(4) . . yes C(5) C(6) 1.438(3) . . yes C(5) C(7) 2.321(3) . . yes C(5) C(8) 2.324(3) . . yes C(5) C(9) 1.440(3) . . yes C(5) C(10) 2.653(3) . . yes C(5) C(13) 2.645(3) . . yes C(6) C(7) 1.425(3) . . yes C(6) C(8) 2.294(3) . . yes C(6) C(9) 2.300(3) . . yes C(6) C(10) 1.498(3) . . yes C(6) C(11) 2.597(3) . . yes C(7) C(8) 1.400(3) . . yes C(7) C(9) 2.286(3) . . yes C(7) C(10) 2.559(4) . . yes C(7) C(11) 1.505(3) . . yes C(7) C(12) 2.583(4) . . yes C(8) C(9) 1.420(3) . . yes C(8) C(11) 2.593(3) . . yes C(8) C(12) 1.495(3) . . yes C(8) C(13) 2.554(4) . . yes C(9) C(12) 2.588(4) . . yes C(9) C(13) 1.496(3) . . yes C(14) C(15) 1.434(3) . . yes C(14) C(16) 2.321(3) . . yes C(14) C(17) 2.319(3) . . yes C(14) C(18) 1.443(3) . . yes C(14) C(19) 2.644(3) . . yes C(14) C(22) 2.659(3) . . yes C(15) C(16) 1.415(3) . . yes C(15) C(17) 2.285(3) . . yes C(15) C(18) 2.296(3) . . yes C(15) C(19) 1.503(3) . . yes C(15) C(20) 2.589(4) . . yes C(16) C(17) 1.411(3) . . yes C(16) C(18) 2.293(3) . . yes C(16) C(19) 2.553(4) . . yes C(16) C(20) 1.493(3) . . yes C(16) C(21) 2.595(4) . . yes C(17) C(18) 1.413(3) . . yes C(17) C(20) 2.587(4) . . yes C(17) C(21) 1.500(3) . . yes C(17) C(22) 2.557(4) . . yes C(18) C(21) 2.586(4) . . yes C(18) C(22) 1.506(3) . . 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 Cl(1) Zr Cl(2) 99.24(3) 1_555 1_555 1_555 yes Cl(1) Zr C(5) 123.49(5) 1_555 1_555 1_555 yes Cl(1) Zr C(6) 132.55(5) 1_555 1_555 1_555 yes Cl(1) Zr C(7) 102.61(6) 1_555 1_555 1_555 yes Cl(1) Zr C(8) 79.83(6) 1_555 1_555 1_555 yes Cl(1) Zr C(9) 90.05(5) 1_555 1_555 1_555 yes Cl(1) Zr C(14) 123.11(5) 1_555 1_555 1_555 yes Cl(1) Zr C(15) 132.53(5) 1_555 1_555 1_555 yes Cl(1) Zr C(16) 103.26(6) 1_555 1_555 1_555 yes Cl(1) Zr C(17) 79.87(6) 1_555 1_555 1_555 yes Cl(1) Zr C(18) 89.55(5) 1_555 1_555 1_555 yes Cl(2) Zr C(5) 120.98(5) 1_555 1_555 1_555 yes Cl(2) Zr C(6) 87.83(5) 1_555 1_555 1_555 yes Cl(2) Zr C(7) 80.12(5) 1_555 1_555 1_555 yes Cl(2) Zr C(8) 104.39(5) 1_555 1_555 1_555 yes Cl(2) Zr C(9) 132.95(5) 1_555 1_555 1_555 yes Cl(2) Zr C(14) 121.41(5) 1_555 1_555 1_555 yes Cl(2) Zr C(15) 88.48(5) 1_555 1_555 1_555 yes Cl(2) Zr C(16) 79.76(6) 1_555 1_555 1_555 yes Cl(2) Zr C(17) 104.09(6) 1_555 1_555 1_555 yes Cl(2) Zr C(18) 132.99(5) 1_555 1_555 1_555 yes C(5) Zr C(6) 33.60(6) 1_555 1_555 1_555 yes C(5) Zr C(7) 54.26(7) 1_555 1_555 1_555 yes C(5) Zr C(8) 54.34(7) 1_555 1_555 1_555 yes C(5) Zr C(9) 33.59(7) 1_555 1_555 1_555 yes C(5) Zr C(14) 69.10(7) 1_555 1_555 1_555 yes C(5) Zr C(15) 89.53(7) 1_555 1_555 1_555 yes C(5) Zr C(16) 120.47(7) 1_555 1_555 1_555 yes C(5) Zr C(17) 120.57(7) 1_555 1_555 1_555 yes C(5) Zr C(18) 89.64(7) 1_555 1_555 1_555 yes C(6) Zr C(7) 32.22(7) 1_555 1_555 1_555 yes C(6) Zr C(8) 53.17(7) 1_555 1_555 1_555 yes C(6) Zr C(9) 54.52(7) 1_555 1_555 1_555 yes C(6) Zr C(14) 90.12(7) 1_555 1_555 1_555 yes C(6) Zr C(15) 94.23(7) 1_555 1_555 1_555 yes C(6) Zr C(16) 124.13(8) 1_555 1_555 1_555 yes C(6) Zr C(17) 143.82(7) 1_555 1_555 1_555 yes C(6) Zr C(18) 119.13(7) 1_555 1_555 1_555 yes C(7) Zr C(8) 31.05(7) 1_555 1_555 1_555 yes C(7) Zr C(9) 52.88(7) 1_555 1_555 1_555 yes C(7) Zr C(14) 120.90(7) 1_555 1_555 1_555 yes C(7) Zr C(15) 124.84(7) 1_555 1_555 1_555 yes C(7) Zr C(16) 149.35(8) 1_555 1_555 1_555 yes C(7) Zr C(17) 174.81(7) 1_555 1_555 1_555 yes C(7) Zr C(18) 142.81(7) 1_555 1_555 1_555 yes C(8) Zr C(9) 32.07(7) 1_555 1_555 1_555 yes C(8) Zr C(14) 120.14(7) 1_555 1_555 1_555 yes C(8) Zr C(15) 143.40(8) 1_555 1_555 1_555 yes C(8) Zr C(16) 174.48(7) 1_555 1_555 1_555 yes C(8) Zr C(17) 147.20(8) 1_555 1_555 1_555 yes C(8) Zr C(18) 122.61(7) 1_555 1_555 1_555 yes C(9) Zr C(14) 89.06(7) 1_555 1_555 1_555 yes C(9) Zr C(15) 118.15(7) 1_555 1_555 1_555 yes C(9) Zr C(16) 142.64(7) 1_555 1_555 1_555 yes C(9) Zr C(17) 122.96(7) 1_555 1_555 1_555 yes C(9) Zr C(18) 92.73(7) 1_555 1_555 1_555 yes C(14) Zr C(15) 33.34(7) 1_555 1_555 1_555 yes C(14) Zr C(16) 54.34(7) 1_555 1_555 1_555 yes C(14) Zr C(17) 54.37(7) 1_555 1_555 1_555 yes C(14) Zr C(18) 33.75(7) 1_555 1_555 1_555 yes C(15) Zr C(16) 31.98(7) 1_555 1_555 1_555 yes C(15) Zr C(17) 52.98(7) 1_555 1_555 1_555 yes C(15) Zr C(18) 54.39(7) 1_555 1_555 1_555 yes C(16) Zr C(17) 31.49(7) 1_555 1_555 1_555 yes C(16) Zr C(18) 53.35(7) 1_555 1_555 1_555 yes C(17) Zr C(18) 32.12(7) 1_555 1_555 1_555 yes Zr Cl(1) H(13) 91.75(2) 1_555 1_555 1_555 no Zr Cl(1) H(27) 91.46(2) 1_555 1_555 1_555 no H(13) Cl(1) H(27) 155.20(3) 1_555 1_555 1_555 no Zr Cl(2) H(24) 91.04(2) 1_555 1_555 1_555 no C(1) Si C(3) 105.5(1) 1_555 1_555 1_555 yes C(1) Si C(5) 112.9(1) 1_555 1_555 1_555 yes C(1) Si C(14) 115.4(1) 1_555 1_555 1_555 yes C(1) Si H(1) 21.3(1) 1_555 1_555 1_555 no C(1) Si H(2) 122.0(1) 1_555 1_555 1_555 no C(3) Si C(5) 113.4(1) 1_555 1_555 1_555 yes C(3) Si C(14) 113.7(1) 1_555 1_555 1_555 yes C(3) Si H(1) 108.5(1) 1_555 1_555 1_555 no C(3) Si H(2) 21.16(9) 1_555 1_555 1_555 no C(5) Si C(14) 96.24(9) 1_555 1_555 1_555 yes C(5) Si H(1) 93.08(7) 1_555 1_555 1_555 no C(5) Si H(2) 93.36(7) 1_555 1_555 1_555 no C(14) Si H(1) 128.31(7) 1_555 1_555 1_555 no C(14) Si H(2) 111.52(7) 1_555 1_555 1_555 no H(1) Si H(2) 118.52(3) 1_555 1_555 1_555 no Si C(1) C(2) 128.7(3) 1_555 1_555 1_555 yes Si C(1) H(1) 115.2(2) 1_555 1_555 1_555 no Si C(1) H(3) 153.9(2) 1_555 1_555 1_555 no Si C(1) H(4) 103.9(2) 1_555 1_555 1_555 no Si C(1) H(16) 85.7(1) 1_555 1_555 1_555 no Si C(1) H(28) 83.7(1) 1_555 1_555 1_555 no C(2) C(1) H(1) 116.1(3) 1_555 1_555 1_555 no C(2) C(1) H(3) 25.3(2) 1_555 1_555 1_555 no C(2) C(1) H(4) 24.7(2) 1_555 1_555 1_555 no C(2) C(1) H(16) 123.4(3) 1_555 1_555 1_555 no C(2) C(1) H(28) 81.9(3) 1_555 1_555 1_555 no H(1) C(1) H(3) 90.9(2) 1_555 1_555 1_555 no H(1) C(1) H(4) 140.9(2) 1_555 1_555 1_555 no H(1) C(1) H(16) 57.4(2) 1_555 1_555 1_555 no H(1) C(1) H(28) 107.6(2) 1_555 1_555 1_555 no H(3) C(1) H(4) 50.00(7) 1_555 1_555 1_555 no H(3) C(1) H(16) 110.7(1) 1_555 1_555 1_555 no H(3) C(1) H(28) 89.1(1) 1_555 1_555 1_555 no H(4) C(1) H(16) 130.0(2) 1_555 1_555 1_555 no H(4) C(1) H(28) 76.5(1) 1_555 1_555 1_555 no H(16) C(1) H(28) 55.57(6) 1_555 1_555 1_555 no C(1) C(2) H(1) 27.2(2) 1_555 1_555 1_555 no C(1) C(2) H(3) 120.5(4) 1_555 1_555 1_555 no C(1) C(2) H(4) 120.7(3) 1_555 1_555 1_555 no H(1) C(2) H(3) 93.2(3) 1_555 1_555 1_555 no H(1) C(2) H(4) 147.9(3) 1_555 1_555 1_555 no H(3) C(2) H(4) 118.8(4) 1_555 1_555 1_555 no Si C(3) C(4) 128.0(3) 1_555 1_555 1_555 yes Si C(3) H(2) 114.8(2) 1_555 1_555 1_555 no Si C(3) H(5) 103.5(1) 1_555 1_555 1_555 no Si C(3) H(6) 154.7(2) 1_555 1_555 1_555 no Si C(3) H(9) 85.7(1) 1_555 1_555 1_555 no Si C(3) H(21) 86.0(1) 1_555 1_555 1_555 no C(4) C(3) H(2) 117.2(3) 1_555 1_555 1_555 no C(4) C(3) H(5) 24.6(2) 1_555 1_555 1_555 no C(4) C(3) H(6) 26.6(2) 1_555 1_555 1_555 no C(4) C(3) H(9) 145.6(3) 1_555 1_555 1_555 no C(4) C(3) H(21) 110.6(3) 1_555 1_555 1_555 no H(2) C(3) H(5) 141.7(2) 1_555 1_555 1_555 no H(2) C(3) H(6) 90.5(2) 1_555 1_555 1_555 no H(2) C(3) H(9) 29.6(1) 1_555 1_555 1_555 no H(2) C(3) H(21) 69.2(2) 1_555 1_555 1_555 no H(5) C(3) H(6) 51.21(7) 1_555 1_555 1_555 no H(5) C(3) H(9) 168.7(2) 1_555 1_555 1_555 no H(5) C(3) H(21) 114.1(2) 1_555 1_555 1_555 no H(6) C(3) H(9) 119.4(1) 1_555 1_555 1_555 no H(6) C(3) H(21) 103.2(2) 1_555 1_555 1_555 no H(9) C(3) H(21) 59.25(7) 1_555 1_555 1_555 no C(3) C(4) H(2) 27.1(2) 1_555 1_555 1_555 no C(3) C(4) H(5) 121.3(4) 1_555 1_555 1_555 no C(3) C(4) H(6) 118.3(4) 1_555 1_555 1_555 no H(2) C(4) H(5) 148.4(3) 1_555 1_555 1_555 no H(2) C(4) H(6) 91.2(3) 1_555 1_555 1_555 no H(5) C(4) H(6) 120.3(4) 1_555 1_555 1_555 no Zr C(5) Si 97.65(8) 1_555 1_555 1_555 yes Zr C(5) C(6) 74.8(1) 1_555 1_555 1_555 yes Zr C(5) C(7) 66.16(7) 1_555 1_555 1_555 yes Zr C(5) C(8) 66.10(7) 1_555 1_555 1_555 yes Zr C(5) C(9) 75.0(1) 1_555 1_555 1_555 yes Zr C(5) C(10) 87.17(8) 1_555 1_555 1_555 yes Zr C(5) C(13) 88.22(9) 1_555 1_555 1_555 yes Si C(5) C(6) 125.4(2) 1_555 1_555 1_555 yes Si C(5) C(7) 156.0(1) 1_555 1_555 1_555 yes Si C(5) C(8) 154.8(1) 1_555 1_555 1_555 yes Si C(5) C(9) 124.3(2) 1_555 1_555 1_555 yes Si C(5) C(10) 101.9(1) 1_555 1_555 1_555 yes Si C(5) C(13) 100.7(1) 1_555 1_555 1_555 yes C(6) C(5) C(7) 35.7(1) 1_555 1_555 1_555 yes C(6) C(5) C(8) 70.7(1) 1_555 1_555 1_555 yes C(6) C(5) C(9) 106.1(2) 1_555 1_555 1_555 yes C(6) C(5) C(10) 25.9(1) 1_555 1_555 1_555 yes C(6) C(5) C(13) 132.1(2) 1_555 1_555 1_555 yes C(7) C(5) C(8) 35.09(8) 1_555 1_555 1_555 yes C(7) C(5) C(9) 70.5(1) 1_555 1_555 1_555 yes C(7) C(5) C(10) 61.48(9) 1_555 1_555 1_555 yes C(7) C(5) C(13) 96.5(1) 1_555 1_555 1_555 yes C(8) C(5) C(9) 35.4(1) 1_555 1_555 1_555 yes C(8) C(5) C(10) 96.6(1) 1_555 1_555 1_555 yes C(8) C(5) C(13) 61.48(10) 1_555 1_555 1_555 yes C(9) C(5) C(10) 131.9(2) 1_555 1_555 1_555 yes C(9) C(5) C(13) 26.3(1) 1_555 1_555 1_555 yes C(10) C(5) C(13) 157.4(1) 1_555 1_555 1_555 yes Zr C(6) C(5) 71.6(1) 1_555 1_555 1_555 yes Zr C(6) C(7) 78.1(1) 1_555 1_555 1_555 yes Zr C(6) C(8) 65.81(8) 1_555 1_555 1_555 yes Zr C(6) C(9) 62.89(7) 1_555 1_555 1_555 yes Zr C(6) C(10) 121.6(2) 1_555 1_555 1_555 yes Zr C(6) C(11) 93.39(9) 1_555 1_555 1_555 yes Zr C(6) H(7) 143.9(1) 1_555 1_555 1_555 no Zr C(6) H(8) 99.15(8) 1_555 1_555 1_555 no Zr C(6) H(9) 115.28(9) 1_555 1_555 1_555 no C(5) C(6) C(7) 108.3(2) 1_555 1_555 1_555 yes C(5) C(6) C(8) 73.0(1) 1_555 1_555 1_555 yes C(5) C(6) C(9) 37.0(1) 1_555 1_555 1_555 yes C(5) C(6) C(10) 129.3(2) 1_555 1_555 1_555 yes C(5) C(6) C(11) 136.5(2) 1_555 1_555 1_555 yes C(5) C(6) H(7) 134.6(2) 1_555 1_555 1_555 no C(5) C(6) H(8) 140.5(2) 1_555 1_555 1_555 no C(5) C(6) H(9) 103.1(1) 1_555 1_555 1_555 no C(7) C(6) C(8) 35.3(1) 1_555 1_555 1_555 yes C(7) C(6) C(9) 71.4(1) 1_555 1_555 1_555 yes C(7) C(6) C(10) 122.1(2) 1_555 1_555 1_555 yes C(7) C(6) C(11) 28.4(1) 1_555 1_555 1_555 yes C(7) C(6) H(7) 107.1(1) 1_555 1_555 1_555 no C(7) C(6) H(8) 107.0(1) 1_555 1_555 1_555 no C(7) C(6) H(9) 148.4(2) 1_555 1_555 1_555 no C(8) C(6) C(9) 36.01(8) 1_555 1_555 1_555 yes C(8) C(6) C(10) 157.2(2) 1_555 1_555 1_555 yes C(8) C(6) C(11) 63.7(1) 1_555 1_555 1_555 yes C(8) C(6) H(7) 136.8(1) 1_555 1_555 1_555 no C(8) C(6) H(8) 139.5(1) 1_555 1_555 1_555 no C(8) C(6) H(9) 175.6(1) 1_555 1_555 1_555 no C(9) C(6) C(10) 165.8(2) 1_555 1_555 1_555 yes C(9) C(6) C(11) 99.6(1) 1_555 1_555 1_555 yes C(9) C(6) H(7) 153.2(1) 1_555 1_555 1_555 no C(9) C(6) H(8) 162.0(1) 1_555 1_555 1_555 no C(9) C(6) H(9) 140.1(1) 1_555 1_555 1_555 no C(10) C(6) C(11) 93.7(2) 1_555 1_555 1_555 yes C(10) C(6) H(7) 25.7(1) 1_555 1_555 1_555 no C(10) C(6) H(8) 26.4(1) 1_555 1_555 1_555 no C(10) C(6) H(9) 26.3(1) 1_555 1_555 1_555 no C(11) C(6) H(7) 80.58(9) 1_555 1_555 1_555 no C(11) C(6) H(8) 81.05(9) 1_555 1_555 1_555 no C(11) C(6) H(9) 120.0(1) 1_555 1_555 1_555 no H(7) C(6) H(8) 44.82(4) 1_555 1_555 1_555 no H(7) C(6) H(9) 44.89(5) 1_555 1_555 1_555 no H(8) C(6) H(9) 44.89(5) 1_555 1_555 1_555 no Zr C(7) C(5) 59.58(7) 1_555 1_555 1_555 yes Zr C(7) C(6) 69.7(1) 1_555 1_555 1_555 yes Zr C(7) C(8) 74.4(1) 1_555 1_555 1_555 yes Zr C(7) C(9) 61.28(7) 1_555 1_555 1_555 yes Zr C(7) C(10) 86.09(9) 1_555 1_555 1_555 yes Zr C(7) C(11) 126.6(2) 1_555 1_555 1_555 yes Zr C(7) C(12) 90.44(10) 1_555 1_555 1_555 yes Zr C(7) H(10) 122.9(1) 1_555 1_555 1_555 no Zr C(7) H(11) 103.59(8) 1_555 1_555 1_555 no Zr C(7) H(12) 147.5(1) 1_555 1_555 1_555 no Zr C(7) H(14) 100.51(8) 1_555 1_555 1_555 no C(5) C(7) C(6) 36.0(1) 1_555 1_555 1_555 yes C(5) C(7) C(8) 72.6(1) 1_555 1_555 1_555 yes C(5) C(7) C(9) 36.41(8) 1_555 1_555 1_555 yes C(5) C(7) C(10) 65.66(10) 1_555 1_555 1_555 yes C(5) C(7) C(11) 160.2(2) 1_555 1_555 1_555 yes C(5) C(7) C(12) 100.2(1) 1_555 1_555 1_555 yes C(5) C(7) H(10) 172.2(1) 1_555 1_555 1_555 no C(5) C(7) H(11) 142.8(1) 1_555 1_555 1_555 no C(5) C(7) H(12) 137.5(1) 1_555 1_555 1_555 no C(5) C(7) H(14) 121.1(1) 1_555 1_555 1_555 no C(6) C(7) C(8) 108.6(2) 1_555 1_555 1_555 yes C(6) C(7) C(9) 72.4(1) 1_555 1_555 1_555 yes C(6) C(7) C(10) 29.7(1) 1_555 1_555 1_555 yes C(6) C(7) C(11) 124.8(2) 1_555 1_555 1_555 yes C(6) C(7) C(12) 136.2(2) 1_555 1_555 1_555 yes C(6) C(7) H(10) 150.6(2) 1_555 1_555 1_555 no C(6) C(7) H(11) 109.0(2) 1_555 1_555 1_555 no C(6) C(7) H(12) 108.9(2) 1_555 1_555 1_555 no C(6) C(7) H(14) 157.1(2) 1_555 1_555 1_555 no C(8) C(7) C(9) 36.1(1) 1_555 1_555 1_555 yes C(8) C(7) C(10) 138.2(2) 1_555 1_555 1_555 yes C(8) C(7) C(11) 126.4(2) 1_555 1_555 1_555 yes C(8) C(7) C(12) 27.8(1) 1_555 1_555 1_555 yes C(8) C(7) H(10) 100.6(2) 1_555 1_555 1_555 no C(8) C(7) H(11) 138.8(2) 1_555 1_555 1_555 no C(8) C(7) H(12) 132.1(2) 1_555 1_555 1_555 no C(8) C(7) H(14) 48.5(1) 1_555 1_555 1_555 no C(9) C(7) C(10) 102.1(1) 1_555 1_555 1_555 yes C(9) C(7) C(11) 161.9(2) 1_555 1_555 1_555 yes C(9) C(7) C(12) 63.9(1) 1_555 1_555 1_555 yes C(9) C(7) H(10) 136.7(1) 1_555 1_555 1_555 no C(9) C(7) H(11) 163.9(1) 1_555 1_555 1_555 no C(9) C(7) H(12) 150.9(1) 1_555 1_555 1_555 no C(9) C(7) H(14) 84.67(9) 1_555 1_555 1_555 no C(10) C(7) C(11) 95.0(2) 1_555 1_555 1_555 yes C(10) C(7) C(12) 165.2(1) 1_555 1_555 1_555 yes C(10) C(7) H(10) 120.9(1) 1_555 1_555 1_555 no C(10) C(7) H(11) 81.25(10) 1_555 1_555 1_555 no C(10) C(7) H(12) 81.85(9) 1_555 1_555 1_555 no C(10) C(7) H(14) 172.3(1) 1_555 1_555 1_555 no C(11) C(7) C(12) 98.6(2) 1_555 1_555 1_555 yes C(11) C(7) H(10) 25.9(1) 1_555 1_555 1_555 no C(11) C(7) H(11) 25.9(1) 1_555 1_555 1_555 no C(11) C(7) H(12) 26.8(1) 1_555 1_555 1_555 no C(11) C(7) H(14) 77.9(1) 1_555 1_555 1_555 no C(12) C(7) H(10) 72.83(10) 1_555 1_555 1_555 no C(12) C(7) H(11) 113.5(1) 1_555 1_555 1_555 no C(12) C(7) H(12) 108.1(1) 1_555 1_555 1_555 no C(12) C(7) H(14) 20.82(7) 1_555 1_555 1_555 no H(10) C(7) H(11) 44.94(5) 1_555 1_555 1_555 no H(10) C(7) H(12) 44.99(5) 1_555 1_555 1_555 no H(10) C(7) H(14) 52.10(5) 1_555 1_555 1_555 no H(11) C(7) H(12) 44.85(5) 1_555 1_555 1_555 no H(11) C(7) H(14) 93.31(8) 1_555 1_555 1_555 no H(12) C(7) H(14) 90.48(8) 1_555 1_555 1_555 no Zr C(8) C(5) 59.57(7) 1_555 1_555 1_555 yes Zr C(8) C(6) 61.02(7) 1_555 1_555 1_555 yes Zr C(8) C(7) 74.5(1) 1_555 1_555 1_555 yes Zr C(8) C(9) 70.1(1) 1_555 1_555 1_555 yes Zr C(8) C(11) 91.02(9) 1_555 1_555 1_555 yes Zr C(8) C(12) 125.6(2) 1_555 1_555 1_555 yes Zr C(8) C(13) 87.03(9) 1_555 1_555 1_555 yes Zr C(8) H(10) 101.42(8) 1_555 1_555 1_555 no Zr C(8) H(13) 101.99(9) 1_555 1_555 1_555 no Zr C(8) H(14) 121.4(1) 1_555 1_555 1_555 no Zr C(8) H(15) 145.6(1) 1_555 1_555 1_555 no C(5) C(8) C(6) 36.28(8) 1_555 1_555 1_555 yes C(5) C(8) C(7) 72.4(1) 1_555 1_555 1_555 yes C(5) C(8) C(9) 35.9(1) 1_555 1_555 1_555 yes C(5) C(8) C(11) 100.0(1) 1_555 1_555 1_555 yes C(5) C(8) C(12) 160.7(2) 1_555 1_555 1_555 yes C(5) C(8) C(13) 65.5(1) 1_555 1_555 1_555 yes C(5) C(8) H(10) 120.5(1) 1_555 1_555 1_555 no C(5) C(8) H(13) 142.8(1) 1_555 1_555 1_555 no C(5) C(8) H(14) 172.6(1) 1_555 1_555 1_555 no C(5) C(8) H(15) 139.4(1) 1_555 1_555 1_555 no C(6) C(8) C(7) 36.1(1) 1_555 1_555 1_555 yes C(6) C(8) C(9) 72.2(1) 1_555 1_555 1_555 yes C(6) C(8) C(11) 63.85(10) 1_555 1_555 1_555 yes C(6) C(8) C(12) 162.1(2) 1_555 1_555 1_555 yes C(6) C(8) C(13) 101.7(1) 1_555 1_555 1_555 yes C(6) C(8) H(10) 84.32(9) 1_555 1_555 1_555 no C(6) C(8) H(13) 161.8(1) 1_555 1_555 1_555 no C(6) C(8) H(14) 136.7(1) 1_555 1_555 1_555 no C(6) C(8) H(15) 153.2(1) 1_555 1_555 1_555 no C(7) C(8) C(9) 108.3(2) 1_555 1_555 1_555 yes C(7) C(8) C(11) 27.9(1) 1_555 1_555 1_555 yes C(7) C(8) C(12) 126.3(2) 1_555 1_555 1_555 yes C(7) C(8) C(13) 137.7(2) 1_555 1_555 1_555 yes C(7) C(8) H(10) 48.3(1) 1_555 1_555 1_555 no C(7) C(8) H(13) 137.8(2) 1_555 1_555 1_555 no C(7) C(8) H(14) 100.6(2) 1_555 1_555 1_555 no C(7) C(8) H(15) 132.7(2) 1_555 1_555 1_555 no C(9) C(8) C(11) 135.9(2) 1_555 1_555 1_555 yes C(9) C(8) C(12) 125.2(2) 1_555 1_555 1_555 yes C(9) C(8) C(13) 29.7(1) 1_555 1_555 1_555 yes C(9) C(8) H(10) 156.3(2) 1_555 1_555 1_555 no C(9) C(8) H(13) 109.7(2) 1_555 1_555 1_555 no C(9) C(8) H(14) 151.0(2) 1_555 1_555 1_555 no C(9) C(8) H(15) 109.8(2) 1_555 1_555 1_555 no C(11) C(8) C(12) 98.4(2) 1_555 1_555 1_555 yes C(11) C(8) C(13) 164.1(1) 1_555 1_555 1_555 yes C(11) C(8) H(10) 20.49(7) 1_555 1_555 1_555 no C(11) C(8) H(13) 113.1(1) 1_555 1_555 1_555 no C(11) C(8) H(14) 72.83(10) 1_555 1_555 1_555 no C(11) C(8) H(15) 107.8(1) 1_555 1_555 1_555 no C(12) C(8) C(13) 95.5(2) 1_555 1_555 1_555 yes C(12) C(8) H(10) 78.0(2) 1_555 1_555 1_555 no C(12) C(8) H(13) 26.3(1) 1_555 1_555 1_555 no C(12) C(8) H(14) 25.8(1) 1_555 1_555 1_555 no C(12) C(8) H(15) 25.6(1) 1_555 1_555 1_555 no C(13) C(8) H(10) 171.3(1) 1_555 1_555 1_555 no C(13) C(8) H(13) 82.7(1) 1_555 1_555 1_555 no C(13) C(8) H(14) 121.4(1) 1_555 1_555 1_555 no C(13) C(8) H(15) 82.07(10) 1_555 1_555 1_555 no H(10) C(8) H(13) 93.51(9) 1_555 1_555 1_555 no H(10) C(8) H(14) 52.35(5) 1_555 1_555 1_555 no H(10) C(8) H(15) 89.76(8) 1_555 1_555 1_555 no H(13) C(8) H(14) 44.46(5) 1_555 1_555 1_555 no H(13) C(8) H(15) 44.44(5) 1_555 1_555 1_555 no H(14) C(8) H(15) 44.52(5) 1_555 1_555 1_555 no Zr C(9) C(5) 71.4(1) 1_555 1_555 1_555 yes Zr C(9) C(6) 62.60(7) 1_555 1_555 1_555 yes Zr C(9) C(7) 65.84(8) 1_555 1_555 1_555 yes Zr C(9) C(8) 77.9(1) 1_555 1_555 1_555 yes Zr C(9) C(12) 92.6(1) 1_555 1_555 1_555 yes Zr C(9) C(13) 123.2(2) 1_555 1_555 1_555 yes Zr C(9) H(16) 116.76(9) 1_555 1_555 1_555 no Zr C(9) H(17) 101.18(8) 1_555 1_555 1_555 no Zr C(9) H(18) 146.0(1) 1_555 1_555 1_555 no C(5) C(9) C(6) 36.9(1) 1_555 1_555 1_555 yes C(5) C(9) C(7) 73.1(1) 1_555 1_555 1_555 yes C(5) C(9) C(8) 108.7(2) 1_555 1_555 1_555 yes C(5) C(9) C(12) 136.7(2) 1_555 1_555 1_555 yes C(5) C(9) C(13) 128.5(2) 1_555 1_555 1_555 yes C(5) C(9) H(16) 102.6(1) 1_555 1_555 1_555 no C(5) C(9) H(17) 140.7(2) 1_555 1_555 1_555 no C(5) C(9) H(18) 133.5(2) 1_555 1_555 1_555 no C(6) C(9) C(7) 36.21(8) 1_555 1_555 1_555 yes C(6) C(9) C(8) 71.8(1) 1_555 1_555 1_555 yes C(6) C(9) C(12) 99.9(1) 1_555 1_555 1_555 yes C(6) C(9) C(13) 164.7(2) 1_555 1_555 1_555 yes C(6) C(9) H(16) 139.5(1) 1_555 1_555 1_555 no C(6) C(9) H(17) 163.8(1) 1_555 1_555 1_555 no C(6) C(9) H(18) 151.3(1) 1_555 1_555 1_555 no C(7) C(9) C(8) 35.6(1) 1_555 1_555 1_555 yes C(7) C(9) C(12) 63.7(1) 1_555 1_555 1_555 yes C(7) C(9) C(13) 157.3(2) 1_555 1_555 1_555 yes C(7) C(9) H(16) 174.4(1) 1_555 1_555 1_555 no C(7) C(9) H(17) 140.5(1) 1_555 1_555 1_555 no C(7) C(9) H(18) 135.7(1) 1_555 1_555 1_555 no C(8) C(9) C(12) 28.2(1) 1_555 1_555 1_555 yes C(8) C(9) C(13) 122.3(2) 1_555 1_555 1_555 yes C(8) C(9) H(16) 148.4(2) 1_555 1_555 1_555 no C(8) C(9) H(17) 107.1(2) 1_555 1_555 1_555 no C(8) C(9) H(18) 106.9(1) 1_555 1_555 1_555 no C(12) C(9) C(13) 94.2(2) 1_555 1_555 1_555 yes C(12) C(9) H(16) 120.3(1) 1_555 1_555 1_555 no C(12) C(9) H(17) 80.8(1) 1_555 1_555 1_555 no C(12) C(9) H(18) 81.2(1) 1_555 1_555 1_555 no C(13) C(9) H(16) 26.1(1) 1_555 1_555 1_555 no C(13) C(9) H(17) 26.2(1) 1_555 1_555 1_555 no C(13) C(9) H(18) 26.2(1) 1_555 1_555 1_555 no H(16) C(9) H(17) 44.90(5) 1_555 1_555 1_555 no H(16) C(9) H(18) 44.96(4) 1_555 1_555 1_555 no H(17) C(9) H(18) 44.91(4) 1_555 1_555 1_555 no C(5) C(10) C(6) 24.8(1) 1_555 1_555 1_555 yes C(5) C(10) C(7) 52.85(8) 1_555 1_555 1_555 yes C(5) C(10) H(7) 118.5(2) 1_555 1_555 1_555 no C(5) C(10) H(8) 122.7(2) 1_555 1_555 1_555 no C(5) C(10) H(9) 85.0(2) 1_555 1_555 1_555 no C(6) C(10) C(7) 28.2(1) 1_555 1_555 1_555 yes C(6) C(10) H(7) 110.9(2) 1_555 1_555 1_555 no C(6) C(10) H(8) 109.6(2) 1_555 1_555 1_555 no C(6) C(10) H(9) 109.6(2) 1_555 1_555 1_555 no C(7) C(10) H(7) 95.3(2) 1_555 1_555 1_555 no C(7) C(10) H(8) 94.6(2) 1_555 1_555 1_555 no C(7) C(10) H(9) 137.7(2) 1_555 1_555 1_555 no H(7) C(10) H(8) 109.0(2) 1_555 1_555 1_555 no H(7) C(10) H(9) 109.7(2) 1_555 1_555 1_555 no H(8) C(10) H(9) 108.0(3) 1_555 1_555 1_555 no C(6) C(11) C(7) 26.8(1) 1_555 1_555 1_555 yes C(6) C(11) C(8) 52.48(8) 1_555 1_555 1_555 yes C(6) C(11) H(10) 136.5(2) 1_555 1_555 1_555 no C(6) C(11) H(11) 94.9(2) 1_555 1_555 1_555 no C(6) C(11) H(12) 94.2(2) 1_555 1_555 1_555 no C(7) C(11) C(8) 25.8(1) 1_555 1_555 1_555 yes C(7) C(11) H(10) 109.7(2) 1_555 1_555 1_555 no C(7) C(11) H(11) 110.1(2) 1_555 1_555 1_555 no C(7) C(11) H(12) 108.7(2) 1_555 1_555 1_555 no C(8) C(11) H(10) 84.1(2) 1_555 1_555 1_555 no C(8) C(11) H(11) 124.3(2) 1_555 1_555 1_555 no C(8) C(11) H(12) 116.7(2) 1_555 1_555 1_555 no H(10) C(11) H(11) 110.7(3) 1_555 1_555 1_555 no H(10) C(11) H(12) 109.2(2) 1_555 1_555 1_555 no H(11) C(11) H(12) 108.4(3) 1_555 1_555 1_555 no C(7) C(12) C(8) 25.9(1) 1_555 1_555 1_555 yes C(7) C(12) C(9) 52.47(8) 1_555 1_555 1_555 yes C(7) C(12) H(13) 124.1(2) 1_555 1_555 1_555 no C(7) C(12) H(14) 85.5(2) 1_555 1_555 1_555 no C(7) C(12) H(15) 120.0(2) 1_555 1_555 1_555 no C(8) C(12) C(9) 26.7(1) 1_555 1_555 1_555 yes C(8) C(12) H(13) 110.9(2) 1_555 1_555 1_555 no C(8) C(12) H(14) 111.3(3) 1_555 1_555 1_555 no C(8) C(12) H(15) 111.7(3) 1_555 1_555 1_555 no C(9) C(12) H(13) 96.4(2) 1_555 1_555 1_555 no C(9) C(12) H(14) 137.9(2) 1_555 1_555 1_555 no C(9) C(12) H(15) 96.7(2) 1_555 1_555 1_555 no H(13) C(12) H(14) 107.0(3) 1_555 1_555 1_555 no H(13) C(12) H(15) 107.3(3) 1_555 1_555 1_555 no H(14) C(12) H(15) 108.6(3) 1_555 1_555 1_555 no C(5) C(13) C(8) 53.07(8) 1_555 1_555 1_555 yes C(5) C(13) C(9) 25.2(1) 1_555 1_555 1_555 yes C(5) C(13) H(16) 85.1(2) 1_555 1_555 1_555 no C(5) C(13) H(17) 124.1(2) 1_555 1_555 1_555 no C(5) C(13) H(18) 117.2(2) 1_555 1_555 1_555 no C(8) C(13) C(9) 28.0(1) 1_555 1_555 1_555 yes C(8) C(13) H(16) 138.1(2) 1_555 1_555 1_555 no C(8) C(13) H(17) 94.9(2) 1_555 1_555 1_555 no C(8) C(13) H(18) 94.3(2) 1_555 1_555 1_555 no C(9) C(13) H(16) 110.1(2) 1_555 1_555 1_555 no C(9) C(13) H(17) 110.2(2) 1_555 1_555 1_555 no C(9) C(13) H(18) 109.8(2) 1_555 1_555 1_555 no H(16) C(13) H(17) 109.0(3) 1_555 1_555 1_555 no H(16) C(13) H(18) 109.1(3) 1_555 1_555 1_555 no H(17) C(13) H(18) 108.7(3) 1_555 1_555 1_555 no Zr C(14) Si 97.00(8) 1_555 1_555 1_555 yes Zr C(14) C(15) 75.3(1) 1_555 1_555 1_555 yes Zr C(14) C(16) 65.72(7) 1_555 1_555 1_555 yes Zr C(14) C(17) 65.57(7) 1_555 1_555 1_555 yes Zr C(14) C(18) 74.1(1) 1_555 1_555 1_555 yes Zr C(14) C(19) 88.71(8) 1_555 1_555 1_555 yes Zr C(14) C(22) 87.02(8) 1_555 1_555 1_555 yes Si C(14) C(15) 124.3(2) 1_555 1_555 1_555 yes Si C(14) C(16) 154.0(1) 1_555 1_555 1_555 yes Si C(14) C(17) 155.0(1) 1_555 1_555 1_555 yes Si C(14) C(18) 125.2(2) 1_555 1_555 1_555 yes Si C(14) C(19) 100.7(1) 1_555 1_555 1_555 yes Si C(14) C(22) 101.8(1) 1_555 1_555 1_555 yes C(15) C(14) C(16) 35.2(1) 1_555 1_555 1_555 yes C(15) C(14) C(17) 70.6(1) 1_555 1_555 1_555 yes C(15) C(14) C(18) 105.9(2) 1_555 1_555 1_555 yes C(15) C(14) C(19) 26.4(1) 1_555 1_555 1_555 yes C(15) C(14) C(22) 131.8(2) 1_555 1_555 1_555 yes C(16) C(14) C(17) 35.42(9) 1_555 1_555 1_555 yes C(16) C(14) C(18) 70.7(1) 1_555 1_555 1_555 yes C(16) C(14) C(19) 61.5(1) 1_555 1_555 1_555 yes C(16) C(14) C(22) 96.7(1) 1_555 1_555 1_555 yes C(17) C(14) C(18) 35.3(1) 1_555 1_555 1_555 yes C(17) C(14) C(19) 96.8(1) 1_555 1_555 1_555 yes C(17) C(14) C(22) 61.3(1) 1_555 1_555 1_555 yes C(18) C(14) C(19) 132.1(2) 1_555 1_555 1_555 yes C(18) C(14) C(22) 26.2(1) 1_555 1_555 1_555 yes C(19) C(14) C(22) 157.4(1) 1_555 1_555 1_555 yes Zr C(15) C(14) 71.4(1) 1_555 1_555 1_555 yes Zr C(15) C(16) 77.2(1) 1_555 1_555 1_555 yes Zr C(15) C(17) 65.18(8) 1_555 1_555 1_555 yes Zr C(15) C(18) 62.26(7) 1_555 1_555 1_555 yes Zr C(15) C(19) 123.5(2) 1_555 1_555 1_555 yes Zr C(15) C(20) 92.53(10) 1_555 1_555 1_555 yes Zr C(15) H(19) 100.73(8) 1_555 1_555 1_555 no Zr C(15) H(20) 145.5(1) 1_555 1_555 1_555 no Zr C(15) H(21) 116.81(9) 1_555 1_555 1_555 no C(14) C(15) C(16) 109.1(2) 1_555 1_555 1_555 yes C(14) C(15) C(17) 73.1(1) 1_555 1_555 1_555 yes C(14) C(15) C(18) 37.2(1) 1_555 1_555 1_555 yes C(14) C(15) C(19) 128.4(2) 1_555 1_555 1_555 yes C(14) C(15) C(20) 136.8(2) 1_555 1_555 1_555 yes C(14) C(15) H(19) 140.3(2) 1_555 1_555 1_555 no C(14) C(15) H(20) 134.0(2) 1_555 1_555 1_555 no C(14) C(15) H(21) 102.7(1) 1_555 1_555 1_555 no C(16) C(15) C(17) 36.0(1) 1_555 1_555 1_555 yes C(16) C(15) C(18) 71.9(1) 1_555 1_555 1_555 yes C(16) C(15) C(19) 122.1(2) 1_555 1_555 1_555 yes C(16) C(15) C(20) 27.9(1) 1_555 1_555 1_555 yes C(16) C(15) H(19) 106.6(2) 1_555 1_555 1_555 no C(16) C(15) H(20) 106.8(2) 1_555 1_555 1_555 no C(16) C(15) H(21) 148.0(2) 1_555 1_555 1_555 no C(17) C(15) C(18) 35.94(9) 1_555 1_555 1_555 yes C(17) C(15) C(19) 157.5(2) 1_555 1_555 1_555 yes C(17) C(15) C(20) 63.7(1) 1_555 1_555 1_555 yes C(17) C(15) H(19) 140.2(1) 1_555 1_555 1_555 no C(17) C(15) H(20) 136.2(1) 1_555 1_555 1_555 no C(17) C(15) H(21) 174.8(1) 1_555 1_555 1_555 no C(18) C(15) C(19) 164.9(2) 1_555 1_555 1_555 yes C(18) C(15) C(20) 99.7(1) 1_555 1_555 1_555 yes C(18) C(15) H(19) 163.0(1) 1_555 1_555 1_555 no C(18) C(15) H(20) 152.2(1) 1_555 1_555 1_555 no C(18) C(15) H(21) 139.8(1) 1_555 1_555 1_555 no C(19) C(15) C(20) 94.2(2) 1_555 1_555 1_555 yes C(19) C(15) H(19) 26.8(1) 1_555 1_555 1_555 no C(19) C(15) H(20) 25.7(1) 1_555 1_555 1_555 no C(19) C(15) H(21) 26.0(1) 1_555 1_555 1_555 no C(20) C(15) H(19) 81.0(1) 1_555 1_555 1_555 no C(20) C(15) H(20) 80.9(1) 1_555 1_555 1_555 no C(20) C(15) H(21) 120.2(1) 1_555 1_555 1_555 no H(19) C(15) H(20) 44.85(5) 1_555 1_555 1_555 no H(19) C(15) H(21) 44.86(5) 1_555 1_555 1_555 no H(20) C(15) H(21) 44.92(5) 1_555 1_555 1_555 no Zr C(16) C(14) 59.94(7) 1_555 1_555 1_555 yes Zr C(16) C(15) 70.9(1) 1_555 1_555 1_555 yes Zr C(16) C(17) 74.0(1) 1_555 1_555 1_555 yes Zr C(16) C(18) 60.98(7) 1_555 1_555 1_555 yes Zr C(16) C(19) 87.89(9) 1_555 1_555 1_555 yes Zr C(16) C(20) 126.6(2) 1_555 1_555 1_555 yes Zr C(16) C(21) 90.2(1) 1_555 1_555 1_555 yes Zr C(16) H(22) 121.9(1) 1_555 1_555 1_555 no Zr C(16) H(23) 148.5(1) 1_555 1_555 1_555 no Zr C(16) H(24) 104.03(9) 1_555 1_555 1_555 no Zr C(16) H(26) 100.43(8) 1_555 1_555 1_555 no C(14) C(16) C(15) 35.7(1) 1_555 1_555 1_555 yes C(14) C(16) C(17) 72.2(1) 1_555 1_555 1_555 yes C(14) C(16) C(18) 36.45(8) 1_555 1_555 1_555 yes C(14) C(16) C(19) 65.5(1) 1_555 1_555 1_555 yes C(14) C(16) C(20) 160.9(2) 1_555 1_555 1_555 yes C(14) C(16) C(21) 99.9(1) 1_555 1_555 1_555 yes C(14) C(16) H(22) 171.3(1) 1_555 1_555 1_555 no C(14) C(16) H(23) 138.4(1) 1_555 1_555 1_555 no C(14) C(16) H(24) 143.7(1) 1_555 1_555 1_555 no C(14) C(16) H(26) 121.0(1) 1_555 1_555 1_555 no C(15) C(16) C(17) 107.9(2) 1_555 1_555 1_555 yes C(15) C(16) C(18) 72.2(1) 1_555 1_555 1_555 yes C(15) C(16) C(19) 29.9(1) 1_555 1_555 1_555 yes C(15) C(16) C(20) 125.8(2) 1_555 1_555 1_555 yes C(15) C(16) C(21) 135.5(2) 1_555 1_555 1_555 yes C(15) C(16) H(22) 152.1(2) 1_555 1_555 1_555 no C(15) C(16) H(23) 110.1(2) 1_555 1_555 1_555 no C(15) C(16) H(24) 110.3(2) 1_555 1_555 1_555 no C(15) C(16) H(26) 156.6(2) 1_555 1_555 1_555 no C(17) C(16) C(18) 35.8(1) 1_555 1_555 1_555 yes C(17) C(16) C(19) 137.5(2) 1_555 1_555 1_555 yes C(17) C(16) C(20) 125.8(2) 1_555 1_555 1_555 yes C(17) C(16) C(21) 27.8(1) 1_555 1_555 1_555 yes C(17) C(16) H(22) 99.7(2) 1_555 1_555 1_555 no C(17) C(16) H(23) 130.8(2) 1_555 1_555 1_555 no C(17) C(16) H(24) 138.5(2) 1_555 1_555 1_555 no C(17) C(16) H(26) 48.9(1) 1_555 1_555 1_555 no C(18) C(16) C(19) 101.9(1) 1_555 1_555 1_555 yes C(18) C(16) C(20) 161.1(2) 1_555 1_555 1_555 yes C(18) C(16) C(21) 63.5(1) 1_555 1_555 1_555 yes C(18) C(16) H(22) 135.5(1) 1_555 1_555 1_555 no C(18) C(16) H(23) 150.5(1) 1_555 1_555 1_555 no C(18) C(16) H(24) 163.8(1) 1_555 1_555 1_555 no C(18) C(16) H(26) 84.61(10) 1_555 1_555 1_555 no C(19) C(16) C(20) 95.9(2) 1_555 1_555 1_555 yes C(19) C(16) C(21) 164.0(1) 1_555 1_555 1_555 yes C(19) C(16) H(22) 122.2(1) 1_555 1_555 1_555 no C(19) C(16) H(23) 82.7(1) 1_555 1_555 1_555 no C(19) C(16) H(24) 82.6(1) 1_555 1_555 1_555 no C(19) C(16) H(26) 171.3(1) 1_555 1_555 1_555 no C(20) C(16) C(21) 98.0(2) 1_555 1_555 1_555 yes C(20) C(16) H(22) 26.3(1) 1_555 1_555 1_555 no C(20) C(16) H(23) 26.7(1) 1_555 1_555 1_555 no C(20) C(16) H(24) 25.8(1) 1_555 1_555 1_555 no C(20) C(16) H(26) 77.1(2) 1_555 1_555 1_555 no C(21) C(16) H(22) 72.0(1) 1_555 1_555 1_555 no C(21) C(16) H(23) 106.6(1) 1_555 1_555 1_555 no C(21) C(16) H(24) 113.3(1) 1_555 1_555 1_555 no C(21) C(16) H(26) 21.12(7) 1_555 1_555 1_555 no H(22) C(16) H(23) 45.05(5) 1_555 1_555 1_555 no H(22) C(16) H(24) 45.05(5) 1_555 1_555 1_555 no H(22) C(16) H(26) 50.90(6) 1_555 1_555 1_555 no H(23) C(16) H(24) 45.02(5) 1_555 1_555 1_555 no H(23) C(16) H(26) 88.75(8) 1_555 1_555 1_555 no H(24) C(16) H(26) 92.75(9) 1_555 1_555 1_555 no Zr C(17) C(14) 60.06(7) 1_555 1_555 1_555 yes Zr C(17) C(15) 61.84(7) 1_555 1_555 1_555 yes Zr C(17) C(16) 74.5(1) 1_555 1_555 1_555 yes Zr C(17) C(18) 70.1(1) 1_555 1_555 1_555 yes Zr C(17) C(20) 90.89(9) 1_555 1_555 1_555 yes Zr C(17) C(21) 125.9(2) 1_555 1_555 1_555 yes Zr C(17) C(22) 86.61(9) 1_555 1_555 1_555 yes Zr C(17) H(22) 101.05(8) 1_555 1_555 1_555 no Zr C(17) H(25) 146.0(1) 1_555 1_555 1_555 no Zr C(17) H(26) 121.37(10) 1_555 1_555 1_555 no Zr C(17) H(27) 102.12(9) 1_555 1_555 1_555 no C(14) C(17) C(15) 36.28(8) 1_555 1_555 1_555 yes C(14) C(17) C(16) 72.4(1) 1_555 1_555 1_555 yes C(14) C(17) C(18) 36.1(1) 1_555 1_555 1_555 yes C(14) C(17) C(20) 100.1(1) 1_555 1_555 1_555 yes C(14) C(17) C(21) 160.7(2) 1_555 1_555 1_555 yes C(14) C(17) C(22) 65.9(1) 1_555 1_555 1_555 yes C(14) C(17) H(22) 120.9(1) 1_555 1_555 1_555 no C(14) C(17) H(25) 139.4(1) 1_555 1_555 1_555 no C(14) C(17) H(26) 171.6(1) 1_555 1_555 1_555 no C(14) C(17) H(27) 143.7(1) 1_555 1_555 1_555 no C(15) C(17) C(16) 36.1(1) 1_555 1_555 1_555 yes C(15) C(17) C(18) 72.4(1) 1_555 1_555 1_555 yes C(15) C(17) C(20) 63.9(1) 1_555 1_555 1_555 yes C(15) C(17) C(21) 161.6(2) 1_555 1_555 1_555 yes C(15) C(17) C(22) 102.1(1) 1_555 1_555 1_555 yes C(15) C(17) H(22) 84.70(10) 1_555 1_555 1_555 no C(15) C(17) H(25) 152.1(1) 1_555 1_555 1_555 no C(15) C(17) H(26) 135.8(1) 1_555 1_555 1_555 no C(15) C(17) H(27) 162.5(1) 1_555 1_555 1_555 no C(16) C(17) C(18) 108.5(2) 1_555 1_555 1_555 yes C(16) C(17) C(20) 27.9(1) 1_555 1_555 1_555 yes C(16) C(17) C(21) 126.1(2) 1_555 1_555 1_555 yes C(16) C(17) C(22) 138.2(2) 1_555 1_555 1_555 yes C(16) C(17) H(22) 48.7(1) 1_555 1_555 1_555 no C(16) C(17) H(25) 132.0(2) 1_555 1_555 1_555 no C(16) C(17) H(26) 99.8(2) 1_555 1_555 1_555 no C(16) C(17) H(27) 137.1(2) 1_555 1_555 1_555 no C(18) C(17) C(20) 136.2(2) 1_555 1_555 1_555 yes C(18) C(17) C(21) 125.1(2) 1_555 1_555 1_555 yes C(18) C(17) C(22) 29.9(1) 1_555 1_555 1_555 yes C(18) C(17) H(22) 157.0(2) 1_555 1_555 1_555 no C(18) C(17) H(25) 110.2(2) 1_555 1_555 1_555 no C(18) C(17) H(26) 151.6(2) 1_555 1_555 1_555 no C(18) C(17) H(27) 110.2(2) 1_555 1_555 1_555 no C(20) C(17) C(21) 98.2(2) 1_555 1_555 1_555 yes C(20) C(17) C(22) 165.0(1) 1_555 1_555 1_555 yes C(20) C(17) H(22) 20.86(8) 1_555 1_555 1_555 no C(20) C(17) H(25) 107.2(1) 1_555 1_555 1_555 no C(20) C(17) H(26) 71.9(1) 1_555 1_555 1_555 no C(20) C(17) H(27) 112.3(1) 1_555 1_555 1_555 no C(21) C(17) C(22) 95.3(2) 1_555 1_555 1_555 yes C(21) C(17) H(22) 77.5(2) 1_555 1_555 1_555 no C(21) C(17) H(25) 25.3(1) 1_555 1_555 1_555 no C(21) C(17) H(26) 26.5(1) 1_555 1_555 1_555 no C(21) C(17) H(27) 26.2(1) 1_555 1_555 1_555 no C(22) C(17) H(22) 171.6(1) 1_555 1_555 1_555 no C(22) C(17) H(25) 82.58(10) 1_555 1_555 1_555 no C(22) C(17) H(26) 121.8(1) 1_555 1_555 1_555 no C(22) C(17) H(27) 82.7(1) 1_555 1_555 1_555 no H(22) C(17) H(25) 89.09(8) 1_555 1_555 1_555 no H(22) C(17) H(26) 51.11(5) 1_555 1_555 1_555 no H(22) C(17) H(27) 92.22(9) 1_555 1_555 1_555 no H(25) C(17) H(26) 44.68(5) 1_555 1_555 1_555 no H(25) C(17) H(27) 44.63(5) 1_555 1_555 1_555 no H(26) C(17) H(27) 44.60(5) 1_555 1_555 1_555 no Zr C(18) C(14) 72.1(1) 1_555 1_555 1_555 yes Zr C(18) C(15) 63.35(7) 1_555 1_555 1_555 yes Zr C(18) C(16) 65.68(7) 1_555 1_555 1_555 yes Zr C(18) C(17) 77.8(1) 1_555 1_555 1_555 yes Zr C(18) C(21) 92.83(9) 1_555 1_555 1_555 yes Zr C(18) C(22) 122.0(2) 1_555 1_555 1_555 yes Zr C(18) H(28) 116.07(9) 1_555 1_555 1_555 no Zr C(18) H(29) 144.5(1) 1_555 1_555 1_555 no Zr C(18) H(30) 99.82(8) 1_555 1_555 1_555 no C(14) C(18) C(15) 36.9(1) 1_555 1_555 1_555 yes C(14) C(18) C(16) 72.8(1) 1_555 1_555 1_555 yes C(14) C(18) C(17) 108.6(2) 1_555 1_555 1_555 yes C(14) C(18) C(21) 136.6(2) 1_555 1_555 1_555 yes C(14) C(18) C(22) 128.8(2) 1_555 1_555 1_555 yes C(14) C(18) H(28) 102.6(1) 1_555 1_555 1_555 no C(14) C(18) H(29) 133.8(2) 1_555 1_555 1_555 no C(14) C(18) H(30) 140.2(2) 1_555 1_555 1_555 no C(15) C(18) C(16) 35.92(9) 1_555 1_555 1_555 yes C(15) C(18) C(17) 71.6(1) 1_555 1_555 1_555 yes C(15) C(18) C(21) 99.8(1) 1_555 1_555 1_555 yes C(15) C(18) C(22) 165.1(2) 1_555 1_555 1_555 yes C(15) C(18) H(28) 139.5(1) 1_555 1_555 1_555 no C(15) C(18) H(29) 152.1(1) 1_555 1_555 1_555 no C(15) C(18) H(30) 163.1(1) 1_555 1_555 1_555 no C(16) C(18) C(17) 35.7(1) 1_555 1_555 1_555 yes C(16) C(18) C(21) 64.0(1) 1_555 1_555 1_555 yes C(16) C(18) C(22) 157.6(2) 1_555 1_555 1_555 yes C(16) C(18) H(28) 174.6(1) 1_555 1_555 1_555 no C(16) C(18) H(29) 136.7(1) 1_555 1_555 1_555 no C(16) C(18) H(30) 140.5(1) 1_555 1_555 1_555 no C(17) C(18) C(21) 28.3(1) 1_555 1_555 1_555 yes C(17) C(18) C(22) 122.3(2) 1_555 1_555 1_555 yes C(17) C(18) H(28) 148.6(2) 1_555 1_555 1_555 no C(17) C(18) H(29) 107.1(1) 1_555 1_555 1_555 no C(17) C(18) H(30) 107.4(2) 1_555 1_555 1_555 no C(21) C(18) C(22) 93.9(2) 1_555 1_555 1_555 yes C(21) C(18) H(28) 120.3(1) 1_555 1_555 1_555 no C(21) C(18) H(29) 80.92(10) 1_555 1_555 1_555 no C(21) C(18) H(30) 81.4(1) 1_555 1_555 1_555 no C(22) C(18) H(28) 26.4(1) 1_555 1_555 1_555 no C(22) C(18) H(29) 25.9(1) 1_555 1_555 1_555 no C(22) C(18) H(30) 26.0(1) 1_555 1_555 1_555 no H(28) C(18) H(29) 44.84(4) 1_555 1_555 1_555 no H(28) C(18) H(30) 44.82(5) 1_555 1_555 1_555 no H(29) C(18) H(30) 44.81(4) 1_555 1_555 1_555 no C(14) C(19) C(15) 25.1(1) 1_555 1_555 1_555 yes C(14) C(19) C(16) 53.02(9) 1_555 1_555 1_555 yes C(14) C(19) H(19) 122.6(2) 1_555 1_555 1_555 no C(14) C(19) H(20) 118.2(2) 1_555 1_555 1_555 no C(14) C(19) H(21) 85.1(2) 1_555 1_555 1_555 no C(15) C(19) C(16) 28.0(1) 1_555 1_555 1_555 yes C(15) C(19) H(19) 108.9(2) 1_555 1_555 1_555 no C(15) C(19) H(20) 110.4(3) 1_555 1_555 1_555 no C(15) C(19) H(21) 109.9(2) 1_555 1_555 1_555 no C(16) C(19) H(19) 93.8(2) 1_555 1_555 1_555 no C(16) C(19) H(20) 94.6(2) 1_555 1_555 1_555 no C(16) C(19) H(21) 137.9(2) 1_555 1_555 1_555 no H(19) C(19) H(20) 108.7(3) 1_555 1_555 1_555 no H(19) C(19) H(21) 108.2(3) 1_555 1_555 1_555 no H(20) C(19) H(21) 110.8(3) 1_555 1_555 1_555 no C(15) C(20) C(16) 26.3(1) 1_555 1_555 1_555 yes C(15) C(20) C(17) 52.40(9) 1_555 1_555 1_555 yes C(15) C(20) H(22) 136.0(2) 1_555 1_555 1_555 no C(15) C(20) H(23) 95.1(2) 1_555 1_555 1_555 no C(15) C(20) H(24) 95.9(2) 1_555 1_555 1_555 no C(16) C(20) C(17) 26.3(1) 1_555 1_555 1_555 yes C(16) C(20) H(22) 109.7(3) 1_555 1_555 1_555 no C(16) C(20) H(23) 109.2(3) 1_555 1_555 1_555 no C(16) C(20) H(24) 110.6(2) 1_555 1_555 1_555 no C(17) C(20) H(22) 83.7(2) 1_555 1_555 1_555 no C(17) C(20) H(23) 116.4(2) 1_555 1_555 1_555 no C(17) C(20) H(24) 125.2(2) 1_555 1_555 1_555 no H(22) C(20) H(23) 108.2(3) 1_555 1_555 1_555 no H(22) C(20) H(24) 110.1(3) 1_555 1_555 1_555 no H(23) C(20) H(24) 109.1(3) 1_555 1_555 1_555 no C(16) C(21) C(17) 26.1(1) 1_555 1_555 1_555 yes C(16) C(21) C(18) 52.53(9) 1_555 1_555 1_555 yes C(16) C(21) H(25) 119.5(2) 1_555 1_555 1_555 no C(16) C(21) H(26) 83.9(2) 1_555 1_555 1_555 no C(16) C(21) H(27) 123.2(2) 1_555 1_555 1_555 no C(17) C(21) C(18) 26.6(1) 1_555 1_555 1_555 yes C(17) C(21) H(25) 111.5(3) 1_555 1_555 1_555 no C(17) C(21) H(26) 109.8(3) 1_555 1_555 1_555 no C(17) C(21) H(27) 110.4(2) 1_555 1_555 1_555 no C(18) C(21) H(25) 96.9(2) 1_555 1_555 1_555 no C(18) C(21) H(26) 136.3(2) 1_555 1_555 1_555 no C(18) C(21) H(27) 96.5(2) 1_555 1_555 1_555 no H(25) C(21) H(26) 109.0(3) 1_555 1_555 1_555 no H(25) C(21) H(27) 109.3(3) 1_555 1_555 1_555 no H(26) C(21) H(27) 106.7(3) 1_555 1_555 1_555 no C(14) C(22) C(17) 52.75(8) 1_555 1_555 1_555 yes C(14) C(22) C(18) 25.0(1) 1_555 1_555 1_555 yes C(14) C(22) H(28) 84.4(2) 1_555 1_555 1_555 no C(14) C(22) H(29) 117.4(2) 1_555 1_555 1_555 no C(14) C(22) H(30) 123.2(2) 1_555 1_555 1_555 no C(17) C(22) C(18) 27.9(1) 1_555 1_555 1_555 yes C(17) C(22) H(28) 137.1(2) 1_555 1_555 1_555 no C(17) C(22) H(29) 94.7(2) 1_555 1_555 1_555 no C(17) C(22) H(30) 95.0(2) 1_555 1_555 1_555 no C(18) C(22) H(28) 109.3(2) 1_555 1_555 1_555 no C(18) C(22) H(29) 110.0(2) 1_555 1_555 1_555 no C(18) C(22) H(30) 109.9(2) 1_555 1_555 1_555 no H(28) C(22) H(29) 109.2(2) 1_555 1_555 1_555 no H(28) C(22) H(30) 108.8(3) 1_555 1_555 1_555 no H(29) C(22) H(30) 109.7(2) 1_555 1_555 1_555 no #--------------------------------------------------------------------------- #-- 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 C(6) 2.508(2) . . ? Zr C(7) 2.616(2) . . ? Zr C(8) 2.615(2) . . ? Zr C(9) 2.514(2) . . ? Zr C(15) 2.523(2) . . ? Zr C(16) 2.604(2) . . ? Zr C(17) 2.598(2) . . ? C(5) C(10) 2.653(3) . . ? C(5) C(13) 2.645(3) . . ? C(6) C(11) 2.597(3) . . ? C(7) C(10) 2.559(4) . . ? C(7) C(12) 2.583(4) . . ? C(8) C(11) 2.593(3) . . ? C(8) C(13) 2.554(4) . . ? C(9) C(12) 2.588(4) . . ? C(14) C(19) 2.644(3) . . ? C(14) C(22) 2.659(3) . . ? C(15) C(20) 2.589(4) . . ? C(16) C(19) 2.553(4) . . ? C(16) C(21) 2.595(4) . . ? C(17) C(20) 2.587(4) . . ? C(17) C(22) 2.557(4) . . ? C(18) C(21) 2.586(4) . . ? #--------------------------------------------------------------------------- #--