# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2006 data_global _journal_name_full Chem.Commun. _journal_coden_Cambridge 0182 _publ_contact_author_name 'Daisuke Hashizume' _publ_contact_author_address ; Molecular Characterization Team RIKEN 2-1 Hirosawa Wako Saitama 351-0198 JAPAN ; _publ_contact_author_email HASHI@RIKEN.JP _publ_section_title ; An experimental electron density study on ``1-zirconacyclopent-3-yne ; loop_ _publ_author_name 'Daisuke Hashizume' 'Teiji Chihara' 'Noriyuki Suzuki' data_Zr _database_code_depnum_ccdc_archive 'CCDC 290015' _audit_creation_date 2005-11-15 _audit_creation_method 'XD routine XDCIF' _audit_conform_dict_name cif_core.dic _audit_conform_dict_version 2.2 _audit_conform_dict_location ftp://ftp.iucr.org/pub/cif_core.dic #----------------------------------------------------------------------------# # CHEMICAL INFORMATION # #----------------------------------------------------------------------------# _chemical_name_systematic ; Bis(\h^5^-t-butylcyclopentadienyl)(\h^2^-but-2-yne-1,4-diyl)zirconium ; _chemical_name_common ;Bis(eta$5!-t-butylcyclopentadienyl)(eta$2!-but-2-yne-1,4- diyl)zirconium ; _chemical_formula_moiety 'C22 H30 Zr' _chemical_formula_sum 'C22 H30 Zr' _chemical_formula_structural 'C22 H30 Zr' _chemical_formula_analytical 'C22 H30 Zr' _chemical_formula_iupac 'C22 H30 Zr' _chemical_formula_weight 385.68 _chemical_melting_point ? #----------------------------------------------------------------------------# # UNIT CELL INFORMATION # #----------------------------------------------------------------------------# # CRYSTAL DATA _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall ? 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 26.6682(4) _cell_length_b 8.81600(10) _cell_length_c 8.15340(10) _cell_angle_alpha 90 _cell_angle_beta 90.8516(5) _cell_angle_gamma 90 _cell_volume 1916.71(4) _cell_formula_units_Z 4 _cell_measurement_reflns_used 124265 _cell_measurement_theta_min 1.50 _cell_measurement_theta_max 42.67 _cell_measurement_temperature 106 #----------------------------------------------------------------------------# # CRYSTAL INFORMATION # #----------------------------------------------------------------------------# _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.11 _exptl_crystal_density_diffrn 1.337 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 808 #----------------------------------------------------------------------------# # ABSORPTION CORRECTION # #----------------------------------------------------------------------------# _exptl_absorpt_coefficient_mu 0.552 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_details ; Cubic fit to sin\q/\l with 24 parameters S. Parkin, B. Moezzi, H. Hope, J. Appl. Cryst., 1995, 28, 53-56. ; _exptl_absorpt_correction_T_min 0.8134 _exptl_absorpt_correction_T_max 0.9418 #----------------------------------------------------------------------------# # DATA COLLECTION # #----------------------------------------------------------------------------# _exptl_special_details ; ? ; _diffrn_ambient_temperature 106 _diffrn_radiation_type Synchrotron _diffrn_radiation_wavelength 0.70000 _diffrn_radiation_source 'KEK PF-AR NW2 Station Undulator' _diffrn_radiation_monochromator Si(111) _diffrn_measurement_device_type 'Rigaku AFC-8 with Mercury CCD detector' _diffrn_measurement_method \w-scan _diffrn_detector_area_resol_mean 14.6306 _diffrn_reflns_number 124265 _diffrn_reflns_av_R_equivalents 0.0401 _diffrn_reflns_av_sigmaI/netI 0.0330 _diffrn_reflns_theta_min 1.50 _diffrn_reflns_theta_full 34.06 _diffrn_reflns_theta_max 42.67 _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.915 _diffrn_reflns_limit_h_min -51 _diffrn_reflns_limit_h_max 51 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_limit_l_max 15 _diffrn_standards_number none _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? #----------------------------------------------------------------------------# # COMPUTER PROGRAMS USED # #----------------------------------------------------------------------------# _computing_data_collection CrystalClear _computing_cell_refinement HKL2000 _computing_data_reduction HKL2000 _computing_structure_solution ; The reported structure of the complex was used as the initial model. The structure is reported in N. Suzuki et al., J. Am. Chem. Soc., 2004, 126, 60-61. ; _computing_structure_refinement 'Koritsanszky et al, (2003)' _computing_molecular_graphics 'Koritsanszky et al, (2003)' _computing_publication_material 'Koritsanszky et al, (2003)' #----------------------------------------------------------------------------# # REFINEMENT INFORMATION # #----------------------------------------------------------------------------# _refine_special_details ; ? ; _reflns_number_total 8109 _reflns_number_gt 6915 _reflns_threshold_expression 'I > 3\s(I)' _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_R_factor_all 0.0400 _refine_ls_R_factor_gt 0.0239 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0602 _refine_ls_goodness_of_fit_all 2.1259 _refine_ls_goodness_of_fit_ref 1.1739 _refine_ls_restrained_S_all ? _refine_ls_restrained_S_obs ? _refine_ls_number_reflns 6915 _refine_ls_number_parameters 425 _refine_ls_number_restraints 0 _refine_ls_number_constraints 75 _refine_ls_hydrogen_treatment refU _publ_section_exptl_refinement ; Positions of hydrogen atoms were constrained to have C-H distances of 1.092, 1.083 and 1.059 \%A for methylene, aromatic and methyl groups, respectively. Temperature factors were refined isotropically. ; _refine_ls_weighting_scheme calc _refine_ls_weighting_details ; calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.50 P] where P = (0.3333 Fo^2^ + 0.6667 Fc^2^) q = 1.0 ; _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_diff_density_max 0.345 _refine_diff_density_min -0.332 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_abs_structure_Rogers ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0020 0.0016 ; International Tables Vol C Tables 6.1.1.4 and S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors Calculated by the Cromer and Liberman's Method, KEK Report, 88-14, 1-136. ; H H 0.0000 0.0000 ; 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' ; Zr Zr -3.6422 0.5445 ; International Tables Vol C Tables 6.1.1.4 and S. Sasaki (1989). Numerical Tables of Anomalous Scattering Factors Calculated by the Cromer and Liberman's Method, KEK Report, 88-14, 1-136. ; #----------------------------------------------------------------------------# # ATOMIC TYPES, COORDINATES AND THERMAL 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_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Zr Zr 0.16497(2) 0.25039(2) 0.06378(3) 0.021 Uani 1 1 d . . . C(1) C 0.23238(6) 0.19513(19) -0.1224(2) 0.042 Uani 1 1 d . . . C(2) C 0.25097(5) 0.22450(18) 0.0371(3) 0.04 Uani 1 1 d . . . C(3) C 0.24413(5) 0.25572(17) 0.1847(3) 0.039 Uani 1 1 d . . . C(4) C 0.21266(6) 0.29118(18) 0.3171(2) 0.036 Uani 1 1 d . . . C(5) C 0.11668(4) 0.01602(11) -0.04840(14) 0.021 Uani 1 1 d . . . C(6) C 0.08687(4) 0.08705(11) 0.07261(14) 0.022 Uani 1 1 d . . . C(7) C 0.11186(5) 0.07690(13) 0.22737(14) 0.024 Uani 1 1 d . . . C(8) C 0.15712(5) -0.00475(13) 0.20321(16) 0.026 Uani 1 1 d . . . C(9) C 0.16007(4) -0.04082(12) 0.03538(16) 0.024 Uani 1 1 d . . . C(10) C 0.10055(4) -0.02239(12) -0.22326(14) 0.025 Uani 1 1 d . . . C(11) C 0.07275(8) -0.17561(17) -0.2151(2) 0.05 Uani 1 1 d . . . C(12) C 0.14494(6) -0.0404(3) -0.33636(18) 0.054 Uani 1 1 d . . . C(13) C 0.06411(6) 0.09387(16) -0.29449(17) 0.042 Uani 1 1 d . . . C(14) C 0.11094(4) 0.48895(11) 0.11317(14) 0.021 Uani 1 1 d . . . C(15) C 0.09798(5) 0.42832(12) -0.04358(15) 0.024 Uani 1 1 d . . . C(16) C 0.14017(6) 0.43990(14) -0.14780(15) 0.03 Uani 1 1 d . . . C(17) C 0.17939(5) 0.51043(14) -0.05549(18) 0.032 Uani 1 1 d . . . C(18) C 0.16151(5) 0.53999(12) 0.10246(17) 0.026 Uani 1 1 d . . . C(19) C 0.07640(4) 0.52203(12) 0.25497(14) 0.024 Uani 1 1 d . . . C(20) C 0.05799(5) 0.68688(13) 0.23655(18) 0.035 Uani 1 1 d . . . C(21) C 0.03030(4) 0.41813(14) 0.25313(16) 0.031 Uani 1 1 d . . . C(22) C 0.10373(5) 0.50562(17) 0.42046(15) 0.035 Uani 1 1 d . . . H(1A) H 0.23533 0.07848 -0.1662 0.052(8) Uiso 1 1 calc R . . H(1B) H 0.24036 0.28013 -0.21582 0.059(9) Uiso 1 1 calc R . . H(4A) H 0.2146 0.4073 0.36339 0.053(8) Uiso 1 1 calc R . . H(4B) H 0.20914 0.20576 0.41325 0.052(8) Uiso 1 1 calc R . . H(6) H 0.05087 0.14073 0.05066 0.042(6) Uiso 1 1 calc R . . H(7) H 0.09888 0.12245 0.34256 0.028(5) Uiso 1 1 calc R . . H(8) H 0.18454 -0.03375 0.29738 0.028(5) Uiso 1 1 calc R . . H(9) H 0.19052 -0.10226 -0.02071 0.034(6) Uiso 1 1 calc R . . H(11A) H 0.06082 -0.20877 -0.33427 0.120(10) Uiso 1 1 calc R . . H(11B) H 0.04106 -0.16439 -0.1393 0.120(10) Uiso 1 1 calc R . . H(11C) H 0.09684 -0.25951 -0.16458 0.16(2) Uiso 1 1 calc R . . H(12A) H 0.14443 0.04707 -0.42536 0.18(2) Uiso 1 1 calc R . . H(12B) H 0.14167 -0.14616 -0.39723 0.19(2) Uiso 1 1 calc R . . H(12C) H 0.17892 -0.03893 -0.26749 0.18(2) Uiso 1 1 calc R . . H(13A) H 0.05323 0.06057 -0.41464 0.081(8) Uiso 1 1 calc R . . H(13B) H 0.08201 0.20099 -0.29888 0.073(7) Uiso 1 1 calc R . . H(13C) H 0.0321 0.10083 -0.2195 0.087(9) Uiso 1 1 calc R . . H(15) H 0.0619 0.38084 -0.07823 0.038(6) Uiso 1 1 calc R . . H(16) H 0.14227 0.40175 -0.27378 0.039(6) Uiso 1 1 calc R . . H(17) H 0.21653 0.5369 -0.09917 0.037(6) Uiso 1 1 calc R . . H(18) H 0.18275 0.59368 0.2007 0.045(6) Uiso 1 1 calc R . . H(20A) H 0.03943 0.69966 0.12167 0.071(7) Uiso 1 1 calc R . . H(20B) H 0.08886 0.76231 0.24345 0.068(8) Uiso 1 1 calc R . . H(20C) H 0.03247 0.71202 0.33105 0.071(8) Uiso 1 1 calc R . . H(21A) H 0.0056 0.45084 0.34728 0.085(9) Uiso 1 1 calc R . . H(21B) H 0.04193 0.30461 0.2726 0.083(8) Uiso 1 1 calc R . . H(21C) H 0.0116 0.42625 0.13798 0.068(7) Uiso 1 1 calc R . . H(22A) H 0.13447 0.58156 0.42623 0.048(6) Uiso 1 1 calc R . . H(22B) H 0.1168 0.39282 0.43393 0.066(7) Uiso 1 1 calc R . . H(22C) H 0.07866 0.53068 0.51626 0.090(10) Uiso 1 1 calc R . . # DUM0 0.24756 0.23994 0.11154 0 0 # DUM1 0.15862 -0.02278 0.11955 0 0 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Zr 0.0159(4) 0.0210(5) 0.0263(5) 0.0024(3) -0.0009(2) 0.00030(10) C(1) 0.0312(6) 0.0401(7) 0.0548(9) -0.0041(7) 0.0175(6) -0.0025(5) C(2) 0.0221(5) 0.0377(7) 0.0615(11) -0.0006(7) 0.0050(6) 0.0000(5) C(3) 0.0208(5) 0.0368(7) 0.0601(10) 0.0003(7) -0.0078(6) 0.0010(5) C(4) 0.0316(6) 0.0344(6) 0.0415(7) 0.0006(6) -0.0139(5) -0.0006(5) C(5) 0.0220(4) 0.0182(4) 0.0222(4) 0.0007(3) 0.0008(4) 0.0018(3) C(6) 0.0204(4) 0.0195(4) 0.0248(5) 0.0010(3) 0.0021(4) 0.0010(3) C(7) 0.0282(5) 0.0218(4) 0.0232(5) 0.0026(4) 0.0019(4) 0.0009(4) C(8) 0.0300(5) 0.0223(4) 0.0260(5) 0.0040(4) -0.0033(4) 0.0034(4) C(9) 0.0242(5) 0.0205(4) 0.0277(5) 0.0015(4) -0.0002(4) 0.0043(3) C(10) 0.0282(5) 0.0219(4) 0.0239(5) -0.0008(3) -0.0004(4) 0.0025(3) C(11) 0.0790(10) 0.0320(10) 0.0380(10) -0.0020(10) -0.0110(10) -0.0190(10) C(12) 0.0387(7) 0.0979(14) 0.0264(6) -0.0057(7) 0.0054(5) 0.0109(8) C(13) 0.0550(8) 0.0364(6) 0.0331(6) -0.0057(5) -0.0167(6) 0.0153(6) C(14) 0.0218(4) 0.0176(4) 0.0239(5) 0.0004(3) -0.0017(4) -0.0007(3) C(15) 0.0272(5) 0.0208(4) 0.0245(5) 0.0013(4) -0.0050(4) 0.0023(4) C(16) 0.0389(6) 0.0273(5) 0.0245(5) 0.0052(4) 0.0023(5) 0.0015(5) C(17) 0.0341(6) 0.0265(5) 0.0358(6) 0.0058(5) 0.0091(5) -0.0046(4) C(18) 0.0245(5) 0.0213(4) 0.0332(6) 0.0007(4) 0.0009(4) -0.0047(4) C(19) 0.0238(4) 0.0211(4) 0.0273(5) -0.0016(3) -0.0005(4) 0.0015(3) C(20) 0.0364(6) 0.0231(5) 0.0469(7) -0.0021(4) 0.0043(5) 0.0062(4) C(21) 0.0252(5) 0.0302(5) 0.0374(6) -0.0027(4) 0.0054(4) -0.0010(4) C(22) 0.0347(6) 0.0442(7) 0.0257(5) -0.0054(5) -0.0019(4) 0.0069(5) #----------------------------------------------------------------------------# # MULTIPOLE PARAMETERS # #----------------------------------------------------------------------------# #============================================================================== loop_ _atom_rho_multipole_label _atom_rho_multipole_coeff_Pv _atom_rho_multipole_coeff_P00 _atom_rho_multipole_coeff_P11 _atom_rho_multipole_coeff_P1-1 _atom_rho_multipole_coeff_P10 _atom_rho_multipole_coeff_P20 _atom_rho_multipole_coeff_P21 _atom_rho_multipole_coeff_P2-1 _atom_rho_multipole_coeff_P22 _atom_rho_multipole_coeff_P2-2 _atom_rho_multipole_coeff_P30 _atom_rho_multipole_coeff_P31 _atom_rho_multipole_coeff_P3-1 _atom_rho_multipole_coeff_P32 _atom_rho_multipole_coeff_P3-2 _atom_rho_multipole_coeff_P33 _atom_rho_multipole_coeff_P3-3 _atom_rho_multipole_coeff_P40 _atom_rho_multipole_coeff_P41 _atom_rho_multipole_coeff_P4-1 _atom_rho_multipole_coeff_P42 _atom_rho_multipole_coeff_P4-2 _atom_rho_multipole_coeff_P43 _atom_rho_multipole_coeff_P4-3 _atom_rho_multipole_coeff_P44 _atom_rho_multipole_coeff_P4-4 _atom_rho_multipole_kappa_prime _atom_rho_multipole_kappa_dprime0 _atom_rho_multipole_kappa_dprime1 _atom_rho_multipole_kappa_dprime2 _atom_rho_multipole_kappa_dprime3 _atom_rho_multipole_kappa_dprime4 Zr 1.62(9) 2 0 0 -0.71(4) 0.44(7) 0 0 0.17(8) 0.33(6) -0.20(3) 0 0 -0.31(3) -0.09(3) 0 0 0.31(6) 0 0 -0.06(6) -0.14(5) 0 0 -0.01(5) -0.08(5) 1.24 1.24 1.24 1.24 1.24 1.24 C(1) 3.74(8) 0 0.00(3) -0.11(3) 0.12(4) 0.06(3) 0.09(4) 0.06(3) -0.09(3) -0.06(3) 0.19(4) 0.08(4) 0.11(3) -0.13(3) 0.04(3) 0.06(3) -0.09(3) 0 0 0 0 0 0 0 0 0 0.96 0.83 0.83 0.83 0.83 0.83 C(2) 4.10(4) 0 0.002(18) 0.07(2) 0.07(3) 0.42(4) 0.18(6) -0.31(3) -0.01(3) -0.04(2) 0.13(4) 0.07(3) 0.26(3) 0.13(3) 0.02(4) 0.00(2) 0.04(3) 0 0 0 0 0 0 0 0 0 0.96 0.83 0.83 0.83 0.83 0.83 C(3) 4.1 0 0 0.07 0.07 0.42 0.18 -0.31 -0.01 -0.04 0.13 0.07 0.26 0.13 0.02 0 0.04 0 0 0 0 0 0 0 0 0 0.96 0.83 0.83 0.83 0.83 0.83 C(4) 3.74 0 0 -0.11 0.12 0.06 0.09 0.06 -0.09 -0.06 0.19 0.08 0.11 -0.13 0.04 0.06 -0.09 0 0 0 0 0 0 0 0 0 0.96 0.83 0.83 0.83 0.83 0.83 C(5) 4.12(7) 0 -0.12(3) 0.03(5) 0.00(5) 0.07(4) 0.08(3) 0.03(4) -0.18(3) 0.08(3) 0.24(4) 0.03(3) -0.08(5) 0.25(3) -0.05(3) 0.00(3) -0.09(3) 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(6) 3.88(6) 0 -0.18(3) 0.01(4) 0.01(4) 0.07(4) -0.05(3) 0.03(4) -0.23(3) 0.14(3) 0.22(3) -0.08(3) -0.06(4) 0.30(3) 0.09(3) 0.05(3) 0.10(3) 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(7) 4.01(7) 0 -0.10(3) 0.16(4) 0.10(5) 0.07(5) -0.06(3) -0.15(4) -0.17(3) -0.01(3) 0.23(4) -0.07(3) -0.17(4) 0.20(3) -0.06(3) 0.03(3) -0.02(3) 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(8) 3.93(7) 0 -0.07(3) 0.12(5) 0.16(5) 0.07(5) -0.07(3) -0.05(4) -0.15(4) -0.07(3) 0.27(4) -0.03(3) -0.08(4) 0.19(4) 0.09(3) 0.03(3) -0.03(3) 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(9) 4.26(7) 0 -0.08(3) 0.14(4) 0.04(5) 0.15(5) 0.02(3) -0.01(4) -0.18(3) -0.10(3) 0.30(4) 0.04(3) -0.11(4) 0.22(3) -0.03(3) 0.10(3) -0.08(3) 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(10) 4.65(7) 0 -0.10(3) 0.09(3) -0.12(5) -0.08(4) 0.00(3) -0.02(3) 0.13(2) -0.03(2) 0.63(4) 0.07(3) -0.08(3) 0.06(3) 0.07(3) -0.02(3) -0.42(3) 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(11) 3.97(6) 0 -0.002(17) 0.141(19) -0.05(2) -0.16(2) -0.036(16) 0.077(19) 0.006(18) -0.007(17) 0.41(2) -0.013(16) -0.07(2) -0.13(2) 0.011(18) 0.114(18) 0.55(2) 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(12) 3.97 0 0 0.14 -0.05 -0.16 -0.04 0.08 0.01 -0.01 0.41 -0.01 -0.07 -0.13 0.01 0.11 0.55 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(13) 3.97 0 0 0.14 -0.05 -0.16 -0.04 0.08 0.01 -0.01 0.41 -0.01 -0.07 -0.13 0.01 0.11 0.55 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(14) 4.12 0 -0.12 0.03 0 0.07 0.08 0.03 -0.18 0.08 0.24 0.03 -0.08 0.25 -0.05 0 -0.09 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(15) 3.88 0 -0.18 0.01 0.01 0.07 -0.05 0.03 -0.23 0.14 0.22 -0.08 -0.06 0.3 0.09 0.05 0.1 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(16) 4.01 0 -0.1 0.16 0.1 0.07 -0.06 -0.15 -0.17 -0.01 0.23 -0.07 -0.17 0.2 -0.06 0.03 -0.02 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(17) 3.93 0 -0.07 0.12 0.16 0.07 -0.07 -0.05 -0.15 -0.07 0.27 -0.03 -0.08 0.19 0.09 0.03 -0.03 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(18) 4.26 0 -0.08 0.14 0.04 0.15 0.02 -0.01 -0.18 -0.1 0.3 0.04 -0.11 0.22 -0.03 0.1 -0.08 0 0 0 0 0 0 0 0 0 1 0.83 0.83 0.83 0.83 0.83 C(19) 4.65 0 -0.1 0.09 -0.12 -0.08 0 -0.02 0.13 -0.03 0.63 0.07 -0.08 0.06 0.07 -0.02 -0.42 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(20) 3.97 0 0 0.14 -0.05 -0.16 -0.04 0.08 0.01 -0.01 0.41 -0.01 -0.07 -0.13 0.01 0.11 0.55 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(21) 3.97 0 0 0.14 -0.05 -0.16 -0.04 0.08 0.01 -0.01 0.41 -0.01 -0.07 -0.13 0.01 0.11 0.55 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 C(22) 3.97 0 0 0.14 -0.05 -0.16 -0.04 0.08 0.01 -0.01 0.41 -0.01 -0.07 -0.13 0.01 0.11 0.55 0 0 0 0 0 0 0 0 0 0.95 0.74 0.74 0.74 0.74 0.74 H(1A) 0.95(5) 0 0 0 0.27(3) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(1B) 0.95 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(4A) 0.95 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(4B) 0.95 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(6) 0.92(3) 0 0 0 0.266(19) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(7) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(8) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(9) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(11A) 1.00(2) 0 0 0 0.286(16) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(11B) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(11C) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(12A) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(12B) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(12C) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(13A) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(13B) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(13C) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(15) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(16) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(17) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(18) 0.92 0 0 0 0.27 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(20A) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(20B) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(20C) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(21A) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(21B) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(21C) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(22A) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(22B) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 H(22C) 1 0 0 0 0.29 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1.1 1.1 1.1 1.1 1.1 1.1 loop_ _atom_local_axes_label _atom_local_axes_atom0 _atom_local_axes_ax1 _atom_local_axes_atom1 _atom_local_axes_atom2 _atom_local_axes_ax2 Zr DUM0 Z Zr DUM1 Y C(1) C(2) Z C(1) Zr Y C(2) C(1) Z C(2) C(3) Y C(3) C(2) Z C(3) C(4) Y C(4) C(3) Z C(4) Zr Y C(5) C(9) Z C(5) C(6) Y C(6) C(5) Z C(6) C(7) Y C(7) C(6) Z C(7) C(8) Y C(8) C(7) Z C(8) C(9) Y C(9) C(8) Z C(9) C(5) Y C(10) C(5) Z C(10) C(11) Y C(11) C(10) Z C(11) C(12) Y C(12) C(10) Z C(12) C(13) Y C(13) C(10) Z C(13) C(11) Y C(14) C(18) Z C(14) C(15) Y C(15) C(14) Z C(15) C(16) Y C(16) C(15) Z C(16) C(17) Y C(17) C(16) Z C(17) C(18) Y C(18) C(17) Z C(18) C(14) Y C(19) C(14) Z C(19) C(20) Y C(20) C(19) Z C(20) C(21) Y C(21) C(19) Z C(21) C(22) Y C(22) C(19) Z C(22) C(20) Y H(1A) C(1) Z H(1A) H(1B) Y H(1B) C(1) Z H(1B) H(1A) Y H(4A) C(4) Z H(4A) H(4B) Y H(4B) C(4) Z H(4B) H(4A) Y H(6) C(6) Z H(6) C(7) Y H(7) C(7) Z H(7) C(8) Y H(8) C(8) Z H(8) C(9) Y H(9) C(9) Z H(9) C(8) Y H(11A) C(11) Z H(11A) H(11B) Y H(11B) C(11) Z H(11B) H(11C) Y H(11C) C(11) Z H(11C) H(11B) Y H(12A) C(12) Z H(12A) H(12C) Y H(12B) C(12) Z H(12B) H(12C) Y H(12C) C(12) Z H(12C) H(12A) Y H(13A) C(13) Z H(13A) H(13C) Y H(13B) C(13) Z H(13B) H(13A) Y H(13C) C(13) Z H(13C) H(13A) Y H(15) C(15) Z H(15) C(16) Y H(16) C(16) Z H(16) C(17) Y H(17) C(17) Z H(17) C(18) Y H(18) C(18) Z H(18) C(17) Y H(20A) C(20) Z H(20A) H(20C) Y H(20B) C(20) Z H(20B) H(20C) Y H(20C) C(20) Z H(20C) H(20B) Y H(21A) C(21) Z H(21A) H(21C) Y H(21B) C(21) Z H(21B) H(21A) Y H(21C) C(21) Z H(21C) H(21A) Y H(22A) C(22) Z H(22A) H(22C) Y H(22B) C(22) Z H(22B) H(22C) Y H(22C) C(22) Z H(22C) H(22A) Y #----------------------------------------------------------------------------# # MOLECULAR GEOMETRY # #----------------------------------------------------------------------------# 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 C(1) C(2) 1.409(3) 1_555 1_555 yes C(1) H(1A) 1.0920(17) 1_555 1_555 yes C(1) H(1B) 1.0920(18) 1_555 1_555 yes C(2) C(3) 1.250(3) 1_555 1_555 yes C(3) C(4) 1.413(3) 1_555 1_555 yes C(4) H(4A) 1.0920(16) 1_555 1_555 yes C(4) H(4B) 1.0920(17) 1_555 1_555 yes C(5) C(6) 1.4216(14) 1_555 1_555 yes C(5) C(9) 1.4260(15) 1_555 1_555 yes C(5) C(10) 1.5212(15) 1_555 1_555 yes C(6) C(7) 1.4210(16) 1_555 1_555 yes C(6) H(6) 1.0830(11) 1_555 1_555 yes C(7) C(8) 1.4216(17) 1_555 1_555 yes C(7) H(7) 1.0830(12) 1_555 1_555 yes C(8) C(9) 1.4081(17) 1_555 1_555 yes C(8) H(8) 1.0830(12) 1_555 1_555 yes C(9) H(9) 1.0830(11) 1_555 1_555 yes C(10) C(12) 1.5196(19) 1_555 1_555 yes C(10) C(13) 1.5218(17) 1_555 1_555 yes C(11) H(11A) 1.0590(15) 1_555 1_555 yes C(11) H(11B) 1.059(2) 1_555 1_555 yes C(11) H(11C) 1.0590(19) 1_555 1_555 yes C(12) H(12A) 1.059(2) 1_555 1_555 yes C(12) H(12B) 1.059(2) 1_555 1_555 yes C(12) H(12C) 1.0590(17) 1_555 1_555 yes C(13) H(13A) 1.0590(13) 1_555 1_555 yes C(13) H(13B) 1.0590(17) 1_555 1_555 yes C(13) H(13C) 1.0590(18) 1_555 1_555 yes C(14) C(15) 1.4232(15) 1_555 1_555 yes C(14) C(18) 1.4255(15) 1_555 1_555 yes C(14) C(19) 1.5174(15) 1_555 1_555 yes C(15) C(16) 1.4237(18) 1_555 1_555 yes C(15) H(15) 1.0830(12) 1_555 1_555 yes C(16) C(17) 1.423(2) 1_555 1_555 yes C(16) H(16) 1.0830(13) 1_555 1_555 yes C(17) C(18) 1.4043(19) 1_555 1_555 yes C(17) H(17) 1.0830(13) 1_555 1_555 yes C(18) H(18) 1.0830(13) 1_555 1_555 yes C(19) C(21) 1.5328(16) 1_555 1_555 yes C(19) C(22) 1.5308(17) 1_555 1_555 yes C(20) H(20A) 1.0590(15) 1_555 1_555 yes C(20) H(20B) 1.0590(14) 1_555 1_555 yes C(20) H(20C) 1.0590(14) 1_555 1_555 yes C(21) H(21A) 1.0590(12) 1_555 1_555 yes C(21) H(21B) 1.0590(12) 1_555 1_555 yes C(21) H(21C) 1.0590(13) 1_555 1_555 yes C(22) H(22A) 1.0590(15) 1_555 1_555 yes C(22) H(22B) 1.0590(14) 1_555 1_555 yes C(22) H(22C) 1.0590(13) 1_555 1_555 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(2) C(1) H(1A) 116.70(17) 1_555 1_555 1_555 yes C(2) C(1) H(1B) 116.64(15) 1_555 1_555 1_555 yes H(1A) C(1) H(1B) 113.71(16) 1_555 1_555 1_555 yes C(1) C(2) C(3) 150.97(14) 1_555 1_555 1_555 yes C(2) C(3) C(4) 151.80(14) 1_555 1_555 1_555 yes C(3) C(4) H(4A) 116.48(14) 1_555 1_555 1_555 yes C(3) C(4) H(4B) 117.03(14) 1_555 1_555 1_555 yes H(4A) C(4) H(4B) 113.74(15) 1_555 1_555 1_555 yes C(6) C(5) C(9) 106.29(10) 1_555 1_555 1_555 yes C(6) C(5) C(10) 126.54(10) 1_555 1_555 1_555 yes C(9) C(5) C(10) 125.93(10) 1_555 1_555 1_555 yes C(5) C(6) C(7) 109.20(10) 1_555 1_555 1_555 yes C(5) C(6) H(6) 125.54(11) 1_555 1_555 1_555 yes C(7) C(6) H(6) 125.26(11) 1_555 1_555 1_555 yes C(6) C(7) C(8) 107.26(10) 1_555 1_555 1_555 yes C(6) C(7) H(7) 126.51(12) 1_555 1_555 1_555 yes C(8) C(7) H(7) 126.22(12) 1_555 1_555 1_555 yes C(7) C(8) C(9) 107.99(10) 1_555 1_555 1_555 yes C(7) C(8) H(8) 125.94(13) 1_555 1_555 1_555 yes C(9) C(8) H(8) 126.06(12) 1_555 1_555 1_555 yes C(5) C(9) C(8) 109.23(10) 1_555 1_555 1_555 yes C(5) C(9) H(9) 125.56(12) 1_555 1_555 1_555 yes C(8) C(9) H(9) 125.20(11) 1_555 1_555 1_555 yes C(5) C(10) C(12) 112.34(11) 1_555 1_555 1_555 yes C(5) C(10) C(13) 112.20(9) 1_555 1_555 1_555 yes C(12) C(10) C(13) 109.74(12) 1_555 1_555 1_555 yes H(11A) C(11) H(11B) 109.25(17) 1_555 1_555 1_555 yes H(11A) C(11) H(11C) 109.66(15) 1_555 1_555 1_555 yes H(11B) C(11) H(11C) 108.84(14) 1_555 1_555 1_555 yes C(10) C(12) H(12A) 109.73(15) 1_555 1_555 1_555 yes C(10) C(12) H(12B) 108.49(16) 1_555 1_555 1_555 yes C(10) C(12) H(12C) 110.19(12) 1_555 1_555 1_555 yes H(12A) C(12) H(12B) 108.66(13) 1_555 1_555 1_555 yes H(12A) C(12) H(12C) 110.87(19) 1_555 1_555 1_555 yes H(12B) C(12) H(12C) 108.86(18) 1_555 1_555 1_555 yes C(10) C(13) H(13A) 109.32(11) 1_555 1_555 1_555 yes C(10) C(13) H(13B) 109.14(13) 1_555 1_555 1_555 yes C(10) C(13) H(13C) 109.53(12) 1_555 1_555 1_555 yes H(13A) C(13) H(13B) 109.47(14) 1_555 1_555 1_555 yes H(13A) C(13) H(13C) 109.77(14) 1_555 1_555 1_555 yes H(13B) C(13) H(13C) 109.60(12) 1_555 1_555 1_555 yes C(15) C(14) C(18) 106.32(10) 1_555 1_555 1_555 yes C(15) C(14) C(19) 127.90(10) 1_555 1_555 1_555 yes C(18) C(14) C(19) 124.87(10) 1_555 1_555 1_555 yes C(14) C(15) C(16) 108.99(11) 1_555 1_555 1_555 yes C(14) C(15) H(15) 125.63(12) 1_555 1_555 1_555 yes C(16) C(15) H(15) 125.38(12) 1_555 1_555 1_555 yes C(15) C(16) C(17) 107.27(11) 1_555 1_555 1_555 yes C(15) C(16) H(16) 126.61(14) 1_555 1_555 1_555 yes C(17) C(16) H(16) 126.12(14) 1_555 1_555 1_555 yes C(16) C(17) C(18) 108.02(12) 1_555 1_555 1_555 yes C(16) C(17) H(17) 126.09(14) 1_555 1_555 1_555 yes C(18) C(17) H(17) 125.89(14) 1_555 1_555 1_555 yes C(14) C(18) C(17) 109.39(11) 1_555 1_555 1_555 yes C(14) C(18) H(18) 125.27(12) 1_555 1_555 1_555 yes C(17) C(18) H(18) 125.34(12) 1_555 1_555 1_555 yes C(14) C(19) C(21) 111.94(9) 1_555 1_555 1_555 yes C(14) C(19) C(22) 111.52(9) 1_555 1_555 1_555 yes C(21) C(19) C(22) 108.87(10) 1_555 1_555 1_555 yes H(20A) C(20) H(20B) 109.45(12) 1_555 1_555 1_555 yes H(20A) C(20) H(20C) 108.91(12) 1_555 1_555 1_555 yes H(20B) C(20) H(20C) 109.71(12) 1_555 1_555 1_555 yes C(19) C(21) H(21A) 109.73(10) 1_555 1_555 1_555 yes C(19) C(21) H(21B) 109.29(10) 1_555 1_555 1_555 yes C(19) C(21) H(21C) 109.59(10) 1_555 1_555 1_555 yes H(21A) C(21) H(21B) 109.43(11) 1_555 1_555 1_555 yes H(21A) C(21) H(21C) 109.53(11) 1_555 1_555 1_555 yes H(21B) C(21) H(21C) 109.25(11) 1_555 1_555 1_555 yes C(19) C(22) H(22A) 109.73(11) 1_555 1_555 1_555 yes C(19) C(22) H(22B) 109.38(10) 1_555 1_555 1_555 yes C(19) C(22) H(22C) 109.44(11) 1_555 1_555 1_555 yes H(22A) C(22) H(22B) 109.60(12) 1_555 1_555 1_555 yes H(22A) C(22) H(22C) 109.40(11) 1_555 1_555 1_555 yes H(22B) C(22) H(22C) 109.26(13) 1_555 1_555 1_555 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 H(1A) C(1) C(2) C(3) -109.1(5) 1_555 1_555 1_555 1_555 yes H(1B) C(1) C(2) C(3) 111.8(5) 1_555 1_555 1_555 1_555 yes C(1) C(2) C(3) C(4) -2.3(3) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) H(4A) -109.2(5) 1_555 1_555 1_555 1_555 yes C(2) C(3) C(4) H(4B) 111.4(5) 1_555 1_555 1_555 1_555 yes C(9) C(5) C(6) C(7) 1.10(10) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(9) C(8) -0.40(10) 1_555 1_555 1_555 1_555 yes C(9) C(5) C(6) H(6) -179.0(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(9) H(9) 179.5(2) 1_555 1_555 1_555 1_555 yes C(10) C(5) C(6) C(7) 169.0(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(10) C(12) 158.1(2) 1_555 1_555 1_555 1_555 yes C(6) C(5) C(10) C(13) 33.9(2) 1_555 1_555 1_555 1_555 yes C(10) C(5) C(6) H(6) -11.2(2) 1_555 1_555 1_555 1_555 yes C(10) C(5) C(9) C(8) -168.3(2) 1_555 1_555 1_555 1_555 yes C(9) C(5) C(10) C(12) -36.4(2) 1_555 1_555 1_555 1_555 yes C(9) C(5) C(10) C(13) -160.6(2) 1_555 1_555 1_555 1_555 yes C(10) C(5) C(9) H(9) 11.6(2) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) C(8) -1.50(10) 1_555 1_555 1_555 1_555 yes C(5) C(6) C(7) H(7) 178.7(2) 1_555 1_555 1_555 1_555 yes H(6) C(6) C(7) C(8) 178.7(2) 1_555 1_555 1_555 1_555 yes H(6) C(6) C(7) H(7) -1.1(2) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) C(9) 1.20(10) 1_555 1_555 1_555 1_555 yes C(6) C(7) C(8) H(8) -178.9(2) 1_555 1_555 1_555 1_555 yes H(7) C(7) C(8) C(9) -179.0(2) 1_555 1_555 1_555 1_555 yes H(7) C(7) C(8) H(8) 0.9(2) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) C(5) -0.50(10) 1_555 1_555 1_555 1_555 yes C(7) C(8) C(9) H(9) 179.6(2) 1_555 1_555 1_555 1_555 yes H(8) C(8) C(9) C(5) 179.6(2) 1_555 1_555 1_555 1_555 yes H(8) C(8) C(9) H(9) -0.2(2) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(12) H(12A) -113.9(2) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(12) H(12B) 127.6(2) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(12) H(12C) 8.5(2) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(13) H(13A) -178.4(2) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(13) H(13B) 61.9(2) 1_555 1_555 1_555 1_555 yes C(5) C(10) C(13) H(13C) -58.1(2) 1_555 1_555 1_555 1_555 yes C(13) C(10) C(12) H(12A) 11.7(2) 1_555 1_555 1_555 1_555 yes C(13) C(10) C(12) H(12B) -106.9(2) 1_555 1_555 1_555 1_555 yes C(13) C(10) C(12) H(12C) 134.0(2) 1_555 1_555 1_555 1_555 yes C(12) C(10) C(13) H(13A) 56.0(2) 1_555 1_555 1_555 1_555 yes C(12) C(10) C(13) H(13B) -63.7(2) 1_555 1_555 1_555 1_555 yes C(12) C(10) C(13) H(13C) 176.3(2) 1_555 1_555 1_555 1_555 yes C(18) C(14) C(15) C(16) 0.9(2) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(18) C(17) -0.6(2) 1_555 1_555 1_555 1_555 yes C(18) C(14) C(15) H(15) -179.2(2) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(18) H(18) 179.2(2) 1_555 1_555 1_555 1_555 yes C(19) C(14) C(15) C(16) 170.2(2) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(21) 27.9(2) 1_555 1_555 1_555 1_555 yes C(15) C(14) C(19) C(22) 150.2(2) 1_555 1_555 1_555 1_555 yes C(19) C(14) C(15) H(15) -9.9(2) 1_555 1_555 1_555 1_555 yes C(19) C(14) C(18) C(17) -170.3(2) 1_555 1_555 1_555 1_555 yes C(18) C(14) C(19) C(21) -164.6(2) 1_555 1_555 1_555 1_555 yes C(18) C(14) C(19) C(22) -42.3(2) 1_555 1_555 1_555 1_555 yes C(19) C(14) C(18) H(18) 9.4(2) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) C(17) -0.9(2) 1_555 1_555 1_555 1_555 yes C(14) C(15) C(16) H(16) 178.8(2) 1_555 1_555 1_555 1_555 yes H(15) C(15) C(16) C(17) 179.2(2) 1_555 1_555 1_555 1_555 yes H(15) C(15) C(16) H(16) -1.1(2) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) C(18) 0.5(2) 1_555 1_555 1_555 1_555 yes C(15) C(16) C(17) H(17) -179.4(2) 1_555 1_555 1_555 1_555 yes H(16) C(16) C(17) C(18) -179.2(2) 1_555 1_555 1_555 1_555 yes H(16) C(16) C(17) H(17) 0.9(2) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) C(14) 0.0(2) 1_555 1_555 1_555 1_555 yes C(16) C(17) C(18) H(18) -179.7(2) 1_555 1_555 1_555 1_555 yes H(17) C(17) C(18) C(14) 180.0(2) 1_555 1_555 1_555 1_555 yes H(17) C(17) C(18) H(18) 0.2(2) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(21) H(21A) -175.0(2) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(21) H(21B) 65.0(2) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(21) H(21C) -54.7(2) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(22) H(22A) 59.3(2) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(22) H(22B) -61.0(2) 1_555 1_555 1_555 1_555 yes C(14) C(19) C(22) H(22C) 179.4(2) 1_555 1_555 1_555 1_555 yes C(22) C(19) C(21) H(21A) 61.2(2) 1_555 1_555 1_555 1_555 yes C(22) C(19) C(21) H(21B) -58.8(2) 1_555 1_555 1_555 1_555 yes C(22) C(19) C(21) H(21C) -178.5(2) 1_555 1_555 1_555 1_555 yes C(21) C(19) C(22) H(22A) -176.7(2) 1_555 1_555 1_555 1_555 yes C(21) C(19) C(22) H(22B) 63.0(2) 1_555 1_555 1_555 1_555 yes C(21) C(19) C(22) H(22C) -56.6(2) 1_555 1_555 1_555 1_555 yes #===END #===END OF CIF=====