# Copyright The Royal Society of Chemistry, 1998 data_1 #------------------------------------------------------------------------- _audit_creation_date 'Mon Oct 6 08:52:50 1997' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #------------------------------------------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution 'DIRDIF92 (PATTY)' _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #------------------------------------------------------------------------- _cell_length_a 11.092(8) _cell_length_b 10.219(5) _cell_length_c 20.57(1) _cell_angle_alpha 90 _cell_angle_beta 98.81(5) _cell_angle_gamma 90 _cell_volume 2303(2) _cell_formula_units_Z 4.00 _cell_measurement_temperature 20.0 _cell_measurement_reflns_used 13 _cell_measurement_theta_min 13.33 _cell_measurement_theta_max 24.96 #------------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _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' #------------------------------------------------------------------------- _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.592 _exptl_crystal_density_measured ? _exptl_crystal_F000 1108.00 _exptl_absorpt_coefficient_mu_cm 23.880 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_descript psi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.722 #------------------------------------------------------------------------- _diffrn_special_details none _diffrn_ambient_temperature 20.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_\% 0.00 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3637 _diffrn_reflns_av_R_equivalents 2.90 _diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 11 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 12 _diffrn_reflns_l_min -21 _diffrn_reflns_l_max 21 _diffrn_theta_min ? _diffrn_theta_max 24.9877 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_11 -0.03388 _diffrn_orient_matrix_12 -0.05286 _diffrn_orient_matrix_13 -0.03949 _diffrn_orient_matrix_21 -0.00845 _diffrn_orient_matrix_22 0.08128 _diffrn_orient_matrix_23 -0.02742 _diffrn_orient_matrix_31 0.08429 _diffrn_orient_matrix_32 -0.01321 _diffrn_orient_matrix_33 -0.01046 #------------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 104 0.003 0.002 'International Tables' H 0 112 0.000 0.000 'International Tables' O 0 8 0.011 0.006 'International Tables' Cl 0 4 0.148 0.159 'International Tables' Nd 0 4 -0.194 3.018 'International Tables' #------------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Nd 0.02971(2) 0.22336(3) -0.13512(1) 0.0352 Uij ? ? Cl 0.0048(2) 0.2401(2) -0.00839(8) 0.0610 Uij ? ? O1 -0.1338(4) 0.3946(4) -0.1430(2) 0.0606 Uij ? ? O2 0.1873(4) 0.0542(4) -0.0939(2) 0.0509 Uij ? ? C1 -0.2493(6) 0.3590(8) -0.1301(4) 0.0817 Uij ? ? C2 -0.2986(6) 0.2515(7) -0.1756(3) 0.0673 Uij ? ? C3 -0.2050(5) 0.1515(6) -0.1885(3) 0.0460 Uij ? ? C4 -0.1601(5) 0.0474(6) -0.1498(3) 0.0516 Uij ? ? C5 -0.0686(5) -0.0150(5) -0.1768(3) 0.0501 Uij ? ? C6 -0.0554(5) 0.0493(5) -0.2367(3) 0.0447 Uij ? ? C7 0.0176(5) 0.0287(6) -0.2866(3) 0.0517 Uij ? ? C8 0.0034(6) 0.1054(7) -0.3399(3) 0.0569 Uij ? ? C9 -0.0830(6) 0.2068(6) -0.3480(3) 0.0567 Uij ? ? C10 -0.1535(5) 0.2331(5) -0.3008(3) 0.0497 Uij ? ? C11 -0.1421(4) 0.1530(5) -0.2439(2) 0.0390 Uij ? ? C12 -0.0931(6) 0.5210(7) -0.1179(4) 0.0730 Uij ? ? C13 -0.0071(7) 0.5704(6) -0.1598(4) 0.0821 Uij ? ? C14 0.0955(6) 0.4741(6) -0.1676(3) 0.0568 Uij ? ? C15 0.1049(6) 0.3939(7) -0.2221(3) 0.0664 Uij ? ? C16 0.2026(6) 0.3084(6) -0.2077(3) 0.0600 Uij ? ? C17 0.2620(5) 0.3367(6) -0.1435(3) 0.0472 Uij ? ? C18 0.3693(6) 0.2903(6) -0.1025(3) 0.0562 Uij ? ? C19 0.4032(6) 0.3431(7) -0.0423(4) 0.0652 Uij ? ? C20 0.3344(6) 0.4420(6) -0.0178(3) 0.0572 Uij ? ? C21 0.2319(5) 0.4887(5) -0.0541(3) 0.0513 Uij ? ? C22 0.1926(5) 0.4398(5) -0.1185(3) 0.0421 Uij ? ? C23 0.2496(7) -0.0307(7) -0.1351(4) 0.0754 Uij ? ? C24 0.319(1) -0.118(2) -0.0913(7) 0.2279 Uij ? ? C25 0.3114(9) -0.091(1) -0.0266(5) 0.1191 Uij ? ? C26 0.2225(7) 0.0162(7) -0.0260(3) 0.0742 Uij ? ? H1 -0.2287 0.3258 -0.0866 0.0868 Uij ? ? H2 -0.3105 0.4397 -0.1244 0.1313 Uij ? ? H3 -0.3314 0.2783 -0.2179 0.0649 Uij ? ? H4 -0.3445 0.2066 -0.1439 0.1072 Uij ? ? H5 -0.1902 0.0277 -0.1149 0.0591 Uij ? ? H6 -0.0260 -0.0756 -0.1614 0.0366 Uij ? ? H7 0.0797 -0.0322 -0.2869 0.0808 Uij ? ? H8 0.0501 0.0945 -0.3792 0.0562 Uij ? ? H9 -0.0949 0.2736 -0.3847 0.0779 Uij ? ? H10 -0.2163 0.2957 -0.3029 0.0494 Uij ? ? H11 -0.1615 0.5676 -0.1183 0.0491 Uij ? ? H12 -0.0373 0.5127 -0.0578 0.1247 Uij ? ? H13 -0.0283 0.5927 -0.2076 0.1604 Uij ? ? H14 0.0212 0.6425 -0.1440 0.1013 Uij ? ? H15 0.0605 0.3994 -0.2513 0.0686 Uij ? ? H16 0.2248 0.2518 -0.2372 0.0278 Uij ? ? H17 0.3975 0.2306 -0.1283 0.0251 Uij ? ? H18 0.4688 0.3061 -0.0250 0.0639 Uij ? ? H19 0.3624 0.4753 0.0206 0.0421 Uij ? ? H20 0.1889 0.5442 -0.0351 0.0346 Uij ? ? H21 0.1807 -0.0721 -0.1635 0.1232 Uij ? ? H22 0.3141 0.0106 -0.1452 0.1665 Uij ? ? H23 0.4163 -0.0718 -0.0903 0.1433 Uij ? ? H24 0.3323 -0.1937 -0.1003 0.1681 Uij ? ? H25 0.2779 -0.1694 -0.0125 0.1531 Uij ? ? H26 0.3837 -0.0696 0.0029 0.1531 Uij ? ? H27 0.2600 0.0745 -0.0131 0.0771 Uij ? ? H28 0.1284 -0.0136 0.0014 0.2665 Uij ? ? 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 Nd 0.0365(2) 0.0334(2) 0.0345(2) -0.0017(1) 0.0014(1) -0.0035(1) Cl 0.079(1) 0.0629(9) 0.0430(8) -0.0008(8) 0.0165(8) -0.0107(7) O1 0.050(3) 0.050(2) 0.078(3) 0.009(2) -0.004(2) -0.019(2) O2 0.058(2) 0.047(2) 0.047(2) 0.010(2) 0.002(2) 0.002(2) C1 0.058(4) 0.090(6) 0.092(6) 0.017(4) -0.002(4) -0.033(4) C2 0.047(4) 0.102(5) 0.053(4) 0.008(4) 0.006(3) -0.021(4) C3 0.038(3) 0.053(4) 0.046(3) -0.009(3) 0.004(3) -0.013(3) C4 0.056(4) 0.061(4) 0.041(4) -0.024(3) 0.014(3) -0.012(3) C5 0.058(4) 0.031(3) 0.055(4) -0.003(3) -0.014(3) 0.000(3) C6 0.050(3) 0.037(3) 0.045(3) -0.011(3) -0.002(3) -0.017(2) C7 0.049(3) 0.053(4) 0.053(4) -0.006(3) 0.007(3) -0.025(3) C8 0.057(4) 0.072(4) 0.043(4) -0.018(3) 0.010(3) -0.023(3) C9 0.064(4) 0.068(4) 0.035(3) -0.009(3) -0.001(3) 0.000(3) C10 0.049(3) 0.051(3) 0.044(3) 0.001(3) -0.012(3) -0.006(3) C11 0.033(3) 0.042(3) 0.039(3) -0.003(2) -0.004(2) -0.012(2) C12 0.063(4) 0.054(4) 0.094(6) 0.022(3) -0.013(4) -0.018(4) C13 0.094(5) 0.034(4) 0.101(6) -0.001(4) -0.040(5) 0.010(4) C14 0.069(4) 0.047(4) 0.048(4) -0.018(3) -0.010(3) 0.006(3) C15 0.074(5) 0.073(4) 0.044(4) -0.034(4) -0.014(3) 0.013(3) C16 0.075(4) 0.065(4) 0.044(4) -0.021(4) 0.020(3) -0.010(3) C17 0.045(3) 0.049(3) 0.048(3) -0.016(3) 0.012(3) 0.002(3) C18 0.046(4) 0.060(4) 0.067(4) -0.005(3) 0.022(3) 0.001(3) C19 0.051(4) 0.060(4) 0.079(5) -0.002(3) -0.011(3) 0.022(4) C20 0.056(4) 0.062(4) 0.047(4) -0.017(3) -0.015(3) 0.005(3) C21 0.053(4) 0.044(3) 0.056(4) -0.011(3) 0.006(3) -0.006(3) C22 0.053(3) 0.033(3) 0.037(3) -0.016(3) -0.002(3) 0.005(2) C23 0.079(5) 0.077(5) 0.069(5) 0.028(4) 0.007(4) -0.015(4) C24 0.28(2) 0.25(2) 0.15(1) 0.23(2) 0.04(1) 0.04(1) C25 0.105(7) 0.140(9) 0.112(8) 0.062(6) 0.015(6) 0.053(7) C26 0.076(5) 0.081(5) 0.063(5) 0.013(4) 0.002(4) 0.021(4) #--------------------------------------------------------------------- _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 3.51105 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2660 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0270 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0400 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.830 _refine_ls_shift/esd_max 0.0000 _refine_ls_shift/esd_mean ? _refine_diff_density_min 0.46200 _refine_diff_density_max -0.65730 #------------------------------------------------------------------------------ _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 Nd Cl 2.668(2) ? ? yes Nd O(1) 2.507(4) ? ? yes Nd O(2) 2.511(4) ? ? yes Nd C(3) 2.766(5) ? ? yes Nd C(4) 2.750(6) ? ? yes Nd C(5) 2.751(6) ? ? yes Nd C(6) 2.796(5) ? ? yes Nd C(11) 2.801(5) ? ? yes Nd C(14) 2.773(6) ? ? yes Nd C(15) 2.719(6) ? ? yes Nd C(16) 2.746(6) ? ? yes Nd C(17) 2.854(6) ? ? yes Nd C(22) 2.843(5) ? ? yes O(1) C(1) 1.396(9) ? ? yes O(1) C(12) 1.438(8) ? ? yes O(2) C(23) 1.459(7) ? ? yes O(2) C(26) 1.446(7) ? ? yes C(1) C(2) 1.492(10) ? ? yes C(2) C(3) 1.508(9) ? ? yes C(3) C(4) 1.377(8) ? ? yes C(3) C(11) 1.424(7) ? ? yes C(4) C(5) 1.385(8) ? ? yes C(5) C(6) 1.423(8) ? ? yes C(6) C(7) 1.417(8) ? ? yes C(6) C(11) 1.424(7) ? ? yes C(7) C(8) 1.338(8) ? ? yes C(8) C(9) 1.404(9) ? ? yes C(9) C(10) 1.364(9) ? ? yes C(10) C(11) 1.418(8) ? ? yes C(12) C(13) 1.47(1) ? ? yes C(13) C(14) 1.531(10) ? ? yes C(14) C(15) 1.406(9) ? ? yes C(14) C(22) 1.404(8) ? ? yes C(15) C(16) 1.388(10) ? ? yes C(16) C(17) 1.413(9) ? ? yes C(17) C(18) 1.430(9) ? ? yes C(17) C(22) 1.445(8) ? ? yes C(18) C(19) 1.350(9) ? ? yes C(19) C(20) 1.406(9) ? ? yes C(20) C(21) 1.348(8) ? ? yes C(21) C(22) 1.421(8) ? ? yes C(23) C(24) 1.41(1) ? ? yes C(24) C(25) 1.38(1) ? ? yes C(25) C(26) 1.47(1) ? ? yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl Nd O(1) 80.6(1) ? ? ? yes Cl Nd O(2) 83.4(1) ? ? ? yes Cl Nd C(3) 100.0(1) ? ? ? yes Cl Nd C(4) 87.5(1) ? ? ? yes Cl Nd C(5) 105.4(1) ? ? ? yes Cl Nd C(6) 134.2(1) ? ? ? yes Cl Nd C(11) 129.6(1) ? ? ? yes Cl Nd C(14) 104.3(1) ? ? ? yes Cl Nd C(15) 133.6(2) ? ? ? yes Cl Nd C(16) 134.1(1) ? ? ? yes Cl Nd C(17) 105.2(1) ? ? ? yes Cl Nd C(22) 89.5(1) ? ? ? yes O(1) Nd O(2) 164.0(1) ? ? ? yes O(1) Nd C(3) 62.1(2) ? ? ? yes O(1) Nd C(4) 85.1(2) ? ? ? yes O(1) Nd C(5) 110.4(2) ? ? ? yes O(1) Nd C(6) 103.7(2) ? ? ? yes O(1) Nd C(11) 74.4(1) ? ? ? yes O(1) Nd C(14) 63.5(2) ? ? ? yes O(1) Nd C(15) 78.6(2) ? ? ? yes O(1) Nd C(16) 107.6(2) ? ? ? yes O(1) Nd C(17) 111.3(2) ? ? ? yes O(1) Nd C(22) 84.6(2) ? ? ? yes O(2) Nd C(3) 121.0(2) ? ? ? yes O(2) Nd C(4) 93.9(2) ? ? ? yes O(2) Nd C(5) 73.6(2) ? ? ? yes O(2) Nd C(6) 87.3(2) ? ? ? yes O(2) Nd C(11) 116.5(1) ? ? ? yes O(2) Nd C(14) 121.5(2) ? ? ? yes O(2) Nd C(15) 113.3(2) ? ? ? yes O(2) Nd C(16) 83.9(2) ? ? ? yes O(2) Nd C(17) 73.2(2) ? ? ? yes O(2) Nd C(22) 95.6(2) ? ? ? yes C(3) Nd C(4) 28.9(2) ? ? ? yes C(3) Nd C(5) 48.5(2) ? ? ? yes C(3) Nd C(6) 49.1(2) ? ? ? yes C(3) Nd C(11) 29.6(1) ? ? ? yes C(3) Nd C(14) 114.6(2) ? ? ? yes C(3) Nd C(15) 105.9(2) ? ? ? yes C(3) Nd C(16) 124.1(2) ? ? ? yes C(3) Nd C(17) 152.6(2) ? ? ? yes C(3) Nd C(22) 142.8(2) ? ? ? yes C(4) Nd C(5) 29.2(2) ? ? ? yes C(4) Nd C(6) 48.5(2) ? ? ? yes C(4) Nd C(11) 47.9(2) ? ? ? yes C(4) Nd C(14) 143.4(2) ? ? ? yes C(4) Nd C(15) 130.8(2) ? ? ? yes C(4) Nd C(16) 137.2(2) ? ? ? yes C(4) Nd C(17) 160.4(2) ? ? ? yes C(4) Nd C(22) 169.6(2) ? ? ? yes C(5) Nd C(6) 29.7(2) ? ? ? yes C(5) Nd C(11) 48.3(2) ? ? ? yes C(5) Nd C(14) 148.1(2) ? ? ? yes C(5) Nd C(15) 120.6(2) ? ? ? yes C(5) Nd C(16) 112.8(2) ? ? ? yes C(5) Nd C(17) 131.2(2) ? ? ? yes C(5) Nd C(22) 160.1(2) ? ? ? yes C(6) Nd C(11) 29.5(2) ? ? ? yes C(6) Nd C(14) 118.6(2) ? ? ? yes C(6) Nd C(15) 91.1(2) ? ? ? yes C(6) Nd C(16) 88.8(2) ? ? ? yes C(6) Nd C(17) 114.7(2) ? ? ? yes C(6) Nd C(22) 136.1(2) ? ? ? yes C(11) Nd C(14) 102.5(2) ? ? ? yes C(11) Nd C(15) 83.0(2) ? ? ? yes C(11) Nd C(16) 95.3(2) ? ? ? yes C(11) Nd C(17) 124.5(2) ? ? ? yes C(11) Nd C(22) 129.6(2) ? ? ? yes C(14) Nd C(15) 29.6(2) ? ? ? yes C(14) Nd C(16) 49.1(2) ? ? ? yes C(14) Nd C(17) 48.5(2) ? ? ? yes C(14) Nd C(22) 28.9(2) ? ? ? yes C(15) Nd C(16) 29.4(2) ? ? ? yes C(15) Nd C(17) 47.9(2) ? ? ? yes C(15) Nd C(22) 47.7(2) ? ? ? yes C(16) Nd C(17) 29.1(2) ? ? ? yes C(16) Nd C(22) 48.3(2) ? ? ? yes C(17) Nd C(22) 29.4(2) ? ? ? yes Nd O(1) C(1) 118.8(4) ? ? ? yes Nd O(1) C(12) 114.8(3) ? ? ? yes C(1) O(1) C(12) 114.3(5) ? ? ? yes Nd O(2) C(23) 125.5(4) ? ? ? yes Nd O(2) C(26) 125.6(4) ? ? ? yes C(23) O(2) C(26) 108.6(5) ? ? ? yes O(1) C(1) C(2) 109.3(6) ? ? ? yes C(1) C(2) C(3) 114.4(6) ? ? ? yes Nd C(3) C(2) 112.4(4) ? ? ? yes Nd C(3) C(4) 74.9(3) ? ? ? yes Nd C(3) C(11) 76.6(3) ? ? ? yes C(2) C(3) C(4) 128.3(6) ? ? ? yes C(2) C(3) C(11) 124.6(6) ? ? ? yes C(4) C(3) C(11) 107.1(5) ? ? ? yes Nd C(4) C(3) 76.2(3) ? ? ? yes Nd C(4) C(5) 75.5(3) ? ? ? yes C(3) C(4) C(5) 110.2(5) ? ? ? yes Nd C(5) C(4) 75.4(3) ? ? ? yes Nd C(5) C(6) 76.9(3) ? ? ? yes C(4) C(5) C(6) 108.3(5) ? ? ? yes Nd C(6) C(5) 73.4(3) ? ? ? yes Nd C(6) C(7) 118.1(3) ? ? ? yes Nd C(6) C(11) 75.5(3) ? ? ? yes C(5) C(6) C(7) 134.8(6) ? ? ? yes C(5) C(6) C(11) 106.0(5) ? ? ? yes C(7) C(6) C(11) 119.2(5) ? ? ? yes C(6) C(7) C(8) 119.9(6) ? ? ? yes C(7) C(8) C(9) 121.5(5) ? ? ? yes C(8) C(9) C(10) 121.1(6) ? ? ? yes C(9) C(10) C(11) 119.1(5) ? ? ? yes Nd C(11) C(3) 73.8(3) ? ? ? yes Nd C(11) C(6) 75.1(3) ? ? ? yes Nd C(11) C(10) 118.4(3) ? ? ? yes C(3) C(11) C(6) 108.4(5) ? ? ? yes C(3) C(11) C(10) 132.4(5) ? ? ? yes C(6) C(11) C(10) 119.2(5) ? ? ? yes O(1) C(12) C(13) 107.1(6) ? ? ? yes C(12) C(13) C(14) 113.6(5) ? ? ? yes Nd C(14) C(13) 109.9(4) ? ? ? yes Nd C(14) C(15) 73.0(3) ? ? ? yes Nd C(14) C(22) 78.3(3) ? ? ? yes C(13) C(14) C(15) 127.3(6) ? ? ? yes C(13) C(14) C(22) 125.9(6) ? ? ? yes C(15) C(14) C(22) 106.6(6) ? ? ? yes Nd C(15) C(14) 77.3(4) ? ? ? yes Nd C(15) C(16) 76.4(4) ? ? ? yes C(14) C(15) C(16) 110.4(6) ? ? ? yes Nd C(16) C(15) 74.2(4) ? ? ? yes Nd C(16) C(17) 79.7(3) ? ? ? yes C(15) C(16) C(17) 107.9(6) ? ? ? yes Nd C(17) C(16) 71.2(3) ? ? ? yes Nd C(17) C(18) 120.5(4) ? ? ? yes Nd C(17) C(22) 74.9(3) ? ? ? yes C(16) C(17) C(18) 135.3(6) ? ? ? yes C(16) C(17) C(22) 106.5(5) ? ? ? yes C(18) C(17) C(22) 118.2(5) ? ? ? yes C(17) C(18) C(19) 119.9(6) ? ? ? yes C(18) C(19) C(20) 121.8(6) ? ? ? yes C(19) C(20) C(21) 120.9(6) ? ? ? yes C(20) C(21) C(22) 120.3(6) ? ? ? yes Nd C(22) C(14) 72.8(3) ? ? ? yes Nd C(22) C(17) 75.7(3) ? ? ? yes Nd C(22) C(21) 119.0(3) ? ? ? yes C(14) C(22) C(17) 108.5(5) ? ? ? yes C(14) C(22) C(21) 132.4(6) ? ? ? yes C(17) C(22) C(21) 119.0(5) ? ? ? yes O(2) C(23) C(24) 105.5(8) ? ? ? yes C(23) C(24) C(25) 112.3(9) ? ? ? yes C(24) C(25) C(26) 107.5(8) ? ? ? yes O(2) C(26) C(25) 105.8(6) ? ? ? yes #---------------------------------------------------------------------# End # #My manuscript number: 7/06991J/DAP #Main author: Changtao Qian #Ho complexs (CIF) #=END data_2 #--------------------------------------------------------------------- _audit_creation_date 'Fri Sep 20 08:30:39 1996' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #--------------------------------------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #--------------------------------------------------------------------- _cell_length_a 11.007(3) _cell_length_b 10.147(2) _cell_length_c 20.488(7) _cell_angle_alpha 90 _cell_angle_beta 98.18(2) _cell_angle_gamma 90 _cell_volume 2264(1) _cell_formula_units_Z 4.00 _cell_measurement_temperature 20.0 _cell_measurement_reflns_used 14 _cell_measurement_theta_min 18.48 _cell_measurement_theta_max 21.57 #--------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _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' #--------------------------------------------------------------------- _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'yellow' _exptl_crystal_size_max 0.300 _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.200 _exptl_crystal_density_diffrn 1.680 _exptl_crystal_density_measured ? _exptl_crystal_F000 1136.00 _exptl_absorpt_coefficient_mu_cm 36.350 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_descript Walker&Stuart_DIFABS _exptl_absorpt_correction_T_max 1.129 _exptl_absorpt_correction_T_min 0.872 #--------------------------------------------------------------------- _diffrn_special_details none _diffrn_ambient_temperature 20.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_\% 0.03 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3946 _diffrn_reflns_av_R_equivalents 8.59 _diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 11 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 12 _diffrn_reflns_l_min -5 _diffrn_reflns_l_max 19 _diffrn_theta_min ? _diffrn_theta_max 25.0077 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_11 0.01291 _diffrn_orient_matrix_12 -0.08331 _diffrn_orient_matrix_13 0.02618 _diffrn_orient_matrix_21 0.02293 _diffrn_orient_matrix_22 -0.04677 _diffrn_orient_matrix_23 -0.03946 _diffrn_orient_matrix_31 0.08793 _diffrn_orient_matrix_32 0.02419 _diffrn_orient_matrix_33 0.01377 #--------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 104 0.003 0.002 'International Tables' H 0 112 0.000 0.000 'International Tables' O 0 8 0.011 0.006 'International Tables' Cl 0 4 0.148 0.159 'International Tables' Ho 0 4 -0.218 4.678 'International Tables' #--------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Ho 0.97301(2) 0.22748(2) 0.63862(1) 0.0312(1) Uij ? ? Cl 0.9988(2) 0.2480(2) 0.51619(7) 0.0517(5) Uij ? ? O1 1.1313(4) 0.3983(4) 0.6444(2) 0.054(1) Uij ? ? O2 0.8224(4) 0.0617(4) 0.5950(2) 0.046(1) Uij ? ? C1 1.2482(6) 0.3616(8) 0.6285(4) 0.068(2) Uij ? ? C2 1.3004(7) 0.2556(7) 0.6759(4) 0.062(2) Uij ? ? C3 1.2023(5) 0.1587(6) 0.6891(3) 0.044(2) Uij ? ? C4 1.1562(6) 0.0534(6) 0.6501(3) 0.049(2) Uij ? ? C5 1.0613(6) -0.0098(6) 0.6782(3) 0.046(2) Uij ? ? C6 1.0503(5) 0.0561(5) 0.7382(3) 0.038(2) Uij ? ? C7 0.9777(5) 0.0352(6) 0.7891(3) 0.046(2) Uij ? ? C8 0.9955(6) 0.1127(7) 0.8440(3) 0.054(2) Uij ? ? C9 1.0831(7) 0.2152(7) 0.8510(3) 0.053(2) Uij ? ? C10 1.1531(6) 0.2409(6) 0.8023(3) 0.047(2) Uij ? ? C11 1.1399(5) 0.1606(5) 0.7448(3) 0.036(2) Uij ? ? C12 1.0908(7) 0.5261(7) 0.6193(4) 0.075(3) Uij ? ? C13 0.9994(8) 0.5740(7) 0.6632(4) 0.080(3) Uij ? ? C14 0.9021(6) 0.4705(6) 0.6687(3) 0.054(2) Uij ? ? C15 0.8935(7) 0.3896(8) 0.7229(3) 0.066(2) Uij ? ? C16 0.7962(7) 0.2992(7) 0.7084(3) 0.056(2) Uij ? ? C17 0.7371(5) 0.3302(6) 0.6432(3) 0.044(2) Uij ? ? C18 0.6282(6) 0.2824(7) 0.6025(4) 0.054(2) Uij ? ? C19 0.5943(6) 0.3370(7) 0.5423(3) 0.054(2) Uij ? ? C20 0.6637(6) 0.4372(7) 0.5184(3) 0.052(2) Uij ? ? C21 0.7655(6) 0.4871(6) 0.5543(3) 0.047(2) Uij ? ? C22 0.8047(6) 0.4360(5) 0.6183(3) 0.041(2) Uij ? ? C23 0.7567(7) -0.0249(7) 0.6346(4) 0.062(2) Uij ? ? C24 0.684(1) -0.108(2) 0.5898(6) 0.194(7) Uij ? ? C25 0.6964(9) -0.081(1) 0.5278(5) 0.109(4) Uij ? ? C26 0.7895(7) 0.0257(8) 0.5275(3) 0.065(2) Uij ? ? H1 1.2432 0.3287 0.5715 0.0528 Uij ? ? H2 1.3172 0.4307 0.6270 0.0528 Uij ? ? H3 1.3617 0.2989 0.7154 0.0528 Uij ? ? H4 1.3644 0.2221 0.6390 0.0528 Uij ? ? H5 1.1653 0.0253 0.6025 0.0528 Uij ? ? H6 1.0174 -0.0914 0.6600 0.0528 Uij ? ? H7 0.9165 -0.0389 0.7788 0.0528 Uij ? ? H8 0.9311 0.0999 0.8750 0.0528 Uij ? ? H9 1.1046 0.2691 0.8935 0.0528 Uij ? ? H10 1.2167 0.3190 0.8034 0.0528 Uij ? ? H11 1.1643 0.5889 0.6230 0.0528 Uij ? ? H12 1.0468 0.5276 0.5731 0.0528 Uij ? ? H13 1.0551 0.5949 0.7052 0.0528 Uij ? ? H14 0.9442 0.6511 0.6377 0.0528 Uij ? ? H15 0.9522 0.3875 0.7698 0.0528 Uij ? ? H16 0.7746 0.2160 0.7365 0.0528 Uij ? ? H17 0.5830 0.2197 0.6399 0.0528 Uij ? ? H18 0.5088 0.2983 0.5173 0.0528 Uij ? ? H19 0.6403 0.4718 0.4708 0.0528 Uij ? ? H20 0.8298 0.5559 0.5425 0.0528 Uij ? ? H21 0.7147 0.0400 0.6722 0.0528 Uij ? ? H22 0.8238 -0.0624 0.6721 0.0528 Uij ? ? H23 0.7042 -0.1964 0.5974 0.2392 Uij ? ? H24 0.5976 -0.0956 0.5947 0.2392 Uij ? ? H25 0.6967 -0.1230 0.4859 0.0528 Uij ? ? H26 0.6357 -0.0487 0.4906 0.0528 Uij ? ? H27 0.8803 -0.0271 0.5163 0.0528 Uij ? ? H28 0.7746 0.0968 0.4906 0.0528 Uij ? ? 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 Ho 0.0363(2) 0.0304(2) 0.0289(2) 0.0020(1) -0.0000(1) 0.0025(1) Cl 0.064(1) 0.0563(9) 0.0370(8) -0.0021(8) 0.0133(8) 0.0085(7) O1 0.047(3) 0.044(2) 0.066(3) -0.014(2) -0.005(2) 0.012(2) O2 0.045(2) 0.045(2) 0.048(2) -0.010(2) 0.008(2) -0.002(2) C1 0.049(4) 0.088(6) 0.069(5) -0.020(4) 0.011(4) 0.029(4) C2 0.040(4) 0.085(5) 0.063(5) -0.014(3) 0.015(4) 0.022(4) C3 0.031(3) 0.057(4) 0.046(4) 0.008(3) 0.009(3) 0.010(3) C4 0.055(4) 0.054(4) 0.041(3) 0.021(3) 0.013(3) 0.004(3) C5 0.051(4) 0.033(3) 0.051(4) 0.010(3) -0.005(3) 0.004(3) C6 0.036(3) 0.034(3) 0.044(3) 0.008(2) 0.006(3) 0.013(2) C7 0.035(3) 0.047(3) 0.055(4) 0.004(3) 0.007(3) 0.022(3) C8 0.048(4) 0.072(5) 0.045(4) 0.015(4) 0.015(3) 0.020(3) C9 0.052(4) 0.069(5) 0.036(3) 0.020(3) -0.002(3) 0.004(3) C10 0.041(4) 0.053(4) 0.042(3) 0.003(3) -0.009(3) 0.010(3) C11 0.024(3) 0.042(3) 0.041(3) 0.004(2) 0.002(2) 0.011(2) C12 0.063(5) 0.048(4) 0.102(7) -0.024(4) -0.026(5) 0.030(4) C13 0.072(6) 0.042(4) 0.110(7) -0.001(4) -0.046(5) -0.008(4) C14 0.058(4) 0.043(4) 0.055(4) 0.016(3) -0.009(3) -0.011(3) C15 0.081(6) 0.074(5) 0.037(4) 0.041(4) -0.006(4) -0.011(3) C16 0.068(5) 0.061(4) 0.042(4) 0.032(4) 0.017(3) 0.004(3) C17 0.045(4) 0.049(4) 0.041(3) 0.022(3) 0.017(3) 0.001(3) C18 0.033(4) 0.065(4) 0.068(5) 0.003(3) 0.019(3) -0.012(4) C19 0.039(4) 0.071(5) 0.050(4) 0.016(3) -0.001(3) -0.005(3) C20 0.049(4) 0.066(4) 0.037(3) 0.015(3) -0.006(3) -0.002(3) C21 0.053(4) 0.044(3) 0.044(4) 0.007(3) 0.003(3) 0.003(3) C22 0.044(4) 0.036(3) 0.041(3) 0.013(3) -0.003(3) -0.007(2) C23 0.068(5) 0.061(4) 0.057(4) -0.020(4) 0.008(4) 0.014(3) C24 0.25(2) 0.22(2) 0.107(9) -0.20(1) 0.02(1) -0.026(10) C25 0.094(7) 0.149(10) 0.081(7) -0.057(7) 0.004(6) -0.048(7) C26 0.071(5) 0.078(5) 0.046(4) -0.021(4) 0.016(4) -0.023(4) #--------------------------------------------------------------------- _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 4.82302 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2974 _refine_ls_number_parameters 267 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0270 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0400 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.780 _refine_ls_shift/esd_max 0.0060 _refine_ls_shift/esd_mean ? _refine_diff_density_min 1.13570 _refine_diff_density_max -1.43080 #------------------------------------------------------------------------------ _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 Ho Cl 2.573(2) ? ? yes Ho O(1) 2.448(4) ? ? yes Ho O(2) 2.440(4) ? ? yes Ho C(3) 2.680(6) ? ? yes Ho C(4) 2.666(6) ? ? yes Ho C(5) 2.678(6) ? ? yes Ho C(6) 2.724(5) ? ? yes Ho C(11) 2.726(5) ? ? yes Ho C(14) 2.684(6) ? ? yes Ho C(15) 2.624(6) ? ? yes Ho C(16) 2.674(6) ? ? yes Ho C(17) 2.812(6) ? ? yes Ho C(22) 2.804(5) ? ? yes O(1) C(1) 1.420(9) ? ? yes O(1) C(12) 1.442(8) ? ? yes O(2) C(23) 1.457(8) ? ? yes O(2) C(26) 1.426(7) ? ? yes C(1) C(2) 1.508(10) ? ? yes C(2) C(3) 1.513(9) ? ? yes C(3) C(4) 1.387(9) ? ? yes C(3) C(11) 1.413(8) ? ? yes C(4) C(5) 1.416(9) ? ? yes C(5) C(6) 1.421(8) ? ? yes C(6) C(7) 1.417(8) ? ? yes C(6) C(11) 1.441(8) ? ? yes C(7) C(8) 1.363(9) ? ? yes C(8) C(9) 1.41(1) ? ? yes C(9) C(10) 1.368(10) ? ? yes C(10) C(11) 1.423(8) ? ? yes C(12) C(13) 1.52(1) ? ? yes C(13) C(14) 1.52(1) ? ? yes C(14) C(15) 1.395(10) ? ? yes C(14) C(22) 1.422(8) ? ? yes C(15) C(16) 1.41(1) ? ? yes C(16) C(17) 1.434(9) ? ? yes C(17) C(18) 1.443(9) ? ? yes C(17) C(22) 1.440(9) ? ? yes C(18) C(19) 1.356(10) ? ? yes C(19) C(20) 1.401(10) ? ? yes C(20) C(21) 1.349(9) ? ? yes C(21) C(22) 1.421(8) ? ? yes C(23) C(24) 1.41(1) ? ? yes C(24) C(25) 1.33(1) ? ? yes C(25) C(26) 1.49(1) ? ? yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl Ho O(1) 79.3(1) ? ? ? yes Cl Ho O(2) 82.1(1) ? ? ? yes Cl Ho C(3) 99.7(1) ? ? ? yes Cl Ho C(4) 87.3(1) ? ? ? yes Cl Ho C(5) 106.4(1) ? ? ? yes Cl Ho C(6) 135.7(1) ? ? ? yes Cl Ho C(11) 130.0(1) ? ? ? yes Cl Ho C(14) 103.0(2) ? ? ? yes Cl Ho C(15) 133.2(2) ? ? ? yes Cl Ho C(16) 133.5(1) ? ? ? yes Cl Ho C(17) 103.5(1) ? ? ? yes Cl Ho C(22) 87.5(1) ? ? ? yes O(1) Ho O(2) 161.3(2) ? ? ? yes O(1) Ho C(3) 62.7(2) ? ? ? yes O(1) Ho C(4) 86.6(2) ? ? ? yes O(1) Ho C(5) 113.3(2) ? ? ? yes O(1) Ho C(6) 105.7(2) ? ? ? yes O(1) Ho C(11) 75.1(2) ? ? ? yes O(1) Ho C(14) 64.3(2) ? ? ? yes O(1) Ho C(15) 80.0(2) ? ? ? yes O(1) Ho C(16) 110.4(2) ? ? ? yes O(1) Ho C(17) 113.0(2) ? ? ? yes O(1) Ho C(22) 85.6(2) ? ? ? yes O(2) Ho C(3) 121.0(2) ? ? ? yes O(2) Ho C(4) 92.4(2) ? ? ? yes O(2) Ho C(5) 71.9(2) ? ? ? yes O(2) Ho C(6) 87.6(2) ? ? ? yes O(2) Ho C(11) 117.8(1) ? ? ? yes O(2) Ho C(14) 120.8(2) ? ? ? yes O(2) Ho C(15) 113.6(2) ? ? ? yes O(2) Ho C(16) 82.8(2) ? ? ? yes O(2) Ho C(17) 71.6(2) ? ? ? yes O(2) Ho C(22) 93.8(2) ? ? ? yes C(3) Ho C(4) 30.1(2) ? ? ? yes C(3) Ho C(5) 50.8(2) ? ? ? yes C(3) Ho C(6) 50.8(2) ? ? ? yes C(3) Ho C(11) 30.3(2) ? ? ? yes C(3) Ho C(14) 116.0(2) ? ? ? yes C(3) Ho C(15) 107.1(2) ? ? ? yes C(3) Ho C(16) 125.6(2) ? ? ? yes C(3) Ho C(17) 155.1(2) ? ? ? yes C(3) Ho C(22) 145.1(2) ? ? ? yes C(4) Ho C(5) 30.7(2) ? ? ? yes C(4) Ho C(6) 50.2(2) ? ? ? yes C(4) Ho C(11) 49.4(2) ? ? ? yes C(4) Ho C(14) 146.0(2) ? ? ? yes C(4) Ho C(15) 132.6(2) ? ? ? yes C(4) Ho C(16) 137.1(2) ? ? ? yes C(4) Ho C(17) 158.9(2) ? ? ? yes C(4) Ho C(22) 171.3(2) ? ? ? yes C(5) Ho C(6) 30.5(2) ? ? ? yes C(5) Ho C(11) 50.2(2) ? ? ? yes C(5) Ho C(14) 149.5(2) ? ? ? yes C(5) Ho C(15) 120.4(2) ? ? ? yes C(5) Ho C(16) 110.1(2) ? ? ? yes C(5) Ho C(17) 128.3(2) ? ? ? yes C(5) Ho C(22) 157.9(2) ? ? ? yes C(6) Ho C(11) 30.7(2) ? ? ? yes C(6) Ho C(14) 119.0(2) ? ? ? yes C(6) Ho C(15) 90.3(2) ? ? ? yes C(6) Ho C(16) 87.0(2) ? ? ? yes C(6) Ho C(17) 113.8(2) ? ? ? yes C(6) Ho C(22) 136.2(2) ? ? ? yes C(11) Ho C(14) 103.3(2) ? ? ? yes C(11) Ho C(15) 83.2(2) ? ? ? yes C(11) Ho C(16) 95.8(2) ? ? ? yes C(11) Ho C(17) 125.9(2) ? ? ? yes C(11) Ho C(22) 131.5(2) ? ? ? yes C(14) Ho C(15) 30.5(2) ? ? ? yes C(14) Ho C(16) 51.0(2) ? ? ? yes C(14) Ho C(17) 49.6(2) ? ? ? yes C(14) Ho C(22) 29.9(2) ? ? ? yes C(15) Ho C(16) 30.8(2) ? ? ? yes C(15) Ho C(17) 49.4(2) ? ? ? yes C(15) Ho C(22) 49.4(2) ? ? ? yes C(16) Ho C(17) 30.2(2) ? ? ? yes C(16) Ho C(22) 50.1(2) ? ? ? yes C(17) Ho C(22) 29.7(2) ? ? ? yes Ho O(1) C(1) 117.7(4) ? ? ? yes Ho O(1) C(12) 115.9(4) ? ? ? yes C(1) O(1) C(12) 113.4(6) ? ? ? yes Ho O(2) C(23) 125.2(4) ? ? ? yes Ho O(2) C(26) 126.7(4) ? ? ? yes C(23) O(2) C(26) 108.0(5) ? ? ? yes O(1) C(1) C(2) 108.3(6) ? ? ? yes C(1) C(2) C(3) 111.2(6) ? ? ? yes Ho C(3) C(2) 114.8(4) ? ? ? yes Ho C(3) C(4) 74.4(3) ? ? ? yes Ho C(3) C(11) 76.6(3) ? ? ? yes C(2) C(3) C(4) 127.5(6) ? ? ? yes C(2) C(3) C(11) 125.3(6) ? ? ? yes C(4) C(3) C(11) 107.2(5) ? ? ? yes Ho C(4) C(3) 75.5(3) ? ? ? yes Ho C(4) C(5) 75.1(3) ? ? ? yes C(3) C(4) C(5) 110.2(6) ? ? ? yes Ho C(5) C(4) 74.1(3) ? ? ? yes Ho C(5) C(6) 76.5(3) ? ? ? yes C(4) C(5) C(6) 107.3(5) ? ? ? yes Ho C(6) C(5) 73.0(3) ? ? ? yes Ho C(6) C(7) 119.9(4) ? ? ? yes Ho C(6) C(11) 74.8(3) ? ? ? yes C(5) C(6) C(7) 133.9(6) ? ? ? yes C(5) C(6) C(11) 106.6(5) ? ? ? yes C(7) C(6) C(11) 119.4(5) ? ? ? yes C(6) C(7) C(8) 119.4(6) ? ? ? yes C(7) C(8) C(9) 121.7(6) ? ? ? yes C(8) C(9) C(10) 120.9(6) ? ? ? yes C(9) C(10) C(11) 119.5(6) ? ? ? yes Ho C(11) C(3) 73.1(3) ? ? ? yes Ho C(11) C(6) 74.6(3) ? ? ? yes Ho C(11) C(10) 119.7(4) ? ? ? yes C(3) C(11) C(6) 108.6(5) ? ? ? yes C(3) C(11) C(10) 132.2(5) ? ? ? yes C(6) C(11) C(10) 119.1(5) ? ? ? yes O(1) C(12) C(13) 105.9(6) ? ? ? yes C(12) C(13) C(14) 110.8(6) ? ? ? yes Ho C(14) C(13) 112.8(5) ? ? ? yes Ho C(14) C(15) 72.4(4) ? ? ? yes Ho C(14) C(22) 79.7(3) ? ? ? yes C(13) C(14) C(15) 126.5(6) ? ? ? yes C(13) C(14) C(22) 125.8(6) ? ? ? yes C(15) C(14) C(22) 107.6(6) ? ? ? yes Ho C(15) C(14) 77.2(4) ? ? ? yes Ho C(15) C(16) 76.6(4) ? ? ? yes C(14) C(15) C(16) 110.5(6) ? ? ? yes Ho C(16) C(15) 72.6(4) ? ? ? yes Ho C(16) C(17) 80.2(3) ? ? ? yes C(15) C(16) C(17) 106.5(6) ? ? ? yes Ho C(17) C(16) 69.6(3) ? ? ? yes Ho C(17) C(18) 123.5(4) ? ? ? yes Ho C(17) C(22) 74.8(3) ? ? ? yes C(16) C(17) C(18) 133.9(7) ? ? ? yes C(16) C(17) C(22) 107.7(6) ? ? ? yes C(18) C(17) C(22) 118.3(6) ? ? ? yes C(17) C(18) C(19) 119.2(6) ? ? ? yes C(18) C(19) C(20) 121.4(6) ? ? ? yes C(19) C(20) C(21) 122.2(6) ? ? ? yes C(20) C(21) C(22) 119.1(6) ? ? ? yes Ho C(22) C(14) 70.4(3) ? ? ? yes Ho C(22) C(17) 75.4(3) ? ? ? yes Ho C(22) C(21) 121.3(4) ? ? ? yes C(14) C(22) C(17) 107.6(5) ? ? ? yes C(14) C(22) C(21) 132.7(6) ? ? ? yes C(17) C(22) C(21) 119.7(6) ? ? ? yes O(2) C(23) C(24) 106.2(7) ? ? ? yes C(23) C(24) C(25) 111.8(9) ? ? ? yes C(24) C(25) C(26) 108.7(7) ? ? ? yes O(2) C(26) C(25) 105.2(6) ? ? ? yes #--------------------------------------------------------------------- # end # #My manuscript number: 7/06991J/DAP #Main author: Changtao Qian #Gd complexs (CIF) #=END data_3 #--------------------------------------------------------------------- _audit_creation_date 'Fri Sep 20 08:30:00 1996' _audit_creation_method 'from TEXRAY.INF file' _audit_update_record ? #--------------------------------------------------------------------- _computing_data_collection 'MSC/AFC Diffractometer Control' _computing_cell_refinement 'MSC/AFC Diffractometer Control' _computing_data_reduction 'teXsan: PROCESS (MSC)' _computing_structure_solution SAPI91 _computing_structure_refinement 'teXsan: LS (MSC)' _computing_publication_material 'teXsan: FINISH (MSC)' #--------------------------------------------------------------------- _cell_length_a 11.042(3) _cell_length_b 10.192(4) _cell_length_c 20.510(8) _cell_angle_alpha 90 _cell_angle_beta 98.42(3) _cell_angle_gamma 90 _cell_volume 2283(1) _cell_formula_units_Z 4.00 _cell_measurement_temperature 20.0 _cell_measurement_reflns_used 24 _cell_measurement_theta_min 18.71 _cell_measurement_theta_max 21.76 #--------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n ' _symmetry_Int_Tables_number 14 _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' #--------------------------------------------------------------------- _exptl_crystal_description 'prismatic' _exptl_crystal_colour 'green' _exptl_crystal_size_max 0.500 _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.300 _exptl_crystal_density_diffrn 1.644 _exptl_crystal_density_measured ? _exptl_crystal_F000 1124.00 _exptl_absorpt_coefficient_mu_cm 30.490 _exptl_absorpt_correction_type refdelf _exptl_absorpt_process_descript Walker&Stuart_DIFABS _exptl_absorpt_correction_T_max 1.186 _exptl_absorpt_correction_T_min 0.784 #--------------------------------------------------------------------- _diffrn_special_details none _diffrn_ambient_temperature 20.0 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type MoKalpha _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector ? _diffrn_measurement_device 'AFC7R' _diffrn_measurement_method 'omega/2-theta scans' _diffrn_standards_number 3 _diffrn_standards_interval_count 200 _diffrn_standards_decay_\% -0.52 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 3832 _diffrn_reflns_av_R_equivalents 11.43 _diffrn_reflns_av_sigmaI/Inet ? _diffrn_reflns_h_min 0 _diffrn_reflns_h_max 11 _diffrn_reflns_k_min 0 _diffrn_reflns_k_max 12 _diffrn_reflns_l_min -16 _diffrn_reflns_l_max 23 _diffrn_theta_min ? _diffrn_theta_max 24.9929 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_11 0.07808 _diffrn_orient_matrix_12 0.03867 _diffrn_orient_matrix_13 0.02284 _diffrn_orient_matrix_21 -0.04691 _diffrn_orient_matrix_22 0.04955 _diffrn_orient_matrix_23 0.03016 _diffrn_orient_matrix_31 0.00927 _diffrn_orient_matrix_32 -0.07535 _diffrn_orient_matrix_33 0.03159 #--------------------------------------------------------------------- loop_ _atom_type_symbol _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C 0 104 0.003 0.002 'International Tables' H 0 112 0.000 0.000 'International Tables' O 0 8 0.011 0.006 'International Tables' Cl 0 4 0.148 0.159 'International Tables' Gd 0 4 -0.165 3.904 'International Tables' #--------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom Gd 0.97219(2) 0.22608(2) 0.13741(1) 0.03098(9) Uij ? ? Cl 0.9978(1) 0.2451(1) 0.01316(6) 0.0539(4) Uij ? ? O1 1.1325(3) 0.3966(4) 0.1439(2) 0.055(1) Uij ? ? O2 0.8188(3) 0.0587(3) 0.0944(2) 0.044(1) Uij ? ? C1 1.2492(5) 0.3597(8) 0.1286(3) 0.071(2) Uij ? ? C2 1.2999(6) 0.2561(7) 0.1756(3) 0.063(2) Uij ? ? C3 1.2039(4) 0.1566(6) 0.1893(3) 0.044(2) Uij ? ? C4 1.1582(5) 0.0503(6) 0.1503(2) 0.050(2) Uij ? ? C5 1.0643(5) -0.0117(5) 0.1777(3) 0.044(1) Uij ? ? C6 1.0530(4) 0.0534(5) 0.2376(2) 0.037(1) Uij ? ? C7 0.9789(4) 0.0331(6) 0.2879(3) 0.049(2) Uij ? ? C8 0.9949(5) 0.1100(7) 0.3422(3) 0.055(2) Uij ? ? C9 1.0831(6) 0.2118(6) 0.3504(3) 0.057(2) Uij ? ? C10 1.1536(5) 0.2383(5) 0.3019(3) 0.045(2) Uij ? ? C11 1.1405(4) 0.1586(5) 0.2443(2) 0.037(1) Uij ? ? C12 1.0915(6) 0.5251(6) 0.1189(4) 0.070(2) Uij ? ? C13 0.9998(6) 0.5724(6) 0.1635(4) 0.080(2) Uij ? ? C14 0.9042(5) 0.4736(6) 0.1677(3) 0.055(2) Uij ? ? C15 0.8934(5) 0.3909(7) 0.2229(3) 0.063(2) Uij ? ? C16 0.7974(6) 0.3047(6) 0.2079(3) 0.056(2) Uij ? ? C17 0.7377(4) 0.3342(6) 0.1430(2) 0.043(1) Uij ? ? C18 0.6310(6) 0.2872(6) 0.1032(3) 0.054(2) Uij ? ? C19 0.5952(5) 0.3389(7) 0.0431(3) 0.060(2) Uij ? ? C20 0.6641(5) 0.4381(6) 0.0180(3) 0.055(2) Uij ? ? C21 0.7677(5) 0.4869(5) 0.0541(3) 0.048(2) Uij ? ? C22 0.8057(5) 0.4368(5) 0.1186(2) 0.042(1) Uij ? ? C23 0.7543(6) -0.0266(7) 0.1342(3) 0.069(2) Uij ? ? C24 0.680(1) -0.108(1) 0.0906(5) 0.204(6) Uij ? ? C25 0.6947(7) -0.086(1) 0.0268(4) 0.116(4) Uij ? ? C26 0.7840(5) 0.0235(7) 0.0264(3) 0.065(2) Uij ? ? H1 1.2241 0.3205 0.0790 0.0504 Uij ? ? H2 1.3136 0.4367 0.1277 0.0504 Uij ? ? H3 1.3360 0.2940 0.2203 0.0504 Uij ? ? H4 1.3638 0.2211 0.1533 0.0504 Uij ? ? H5 1.1930 0.0314 0.1110 0.0504 Uij ? ? H6 1.0023 -0.0875 0.1696 0.0504 Uij ? ? H7 0.9128 -0.0554 0.2838 0.0504 Uij ? ? H8 0.9363 0.0950 0.3783 0.0504 Uij ? ? H9 1.1053 0.2762 0.3899 0.0504 Uij ? ? H10 1.2204 0.3179 0.3077 0.0504 Uij ? ? H11 1.0294 0.5197 0.0651 0.0504 Uij ? ? H12 1.1716 0.5943 0.1260 0.0504 Uij ? ? H13 1.0550 0.5932 0.2122 0.0504 Uij ? ? H14 0.9641 0.6543 0.1288 0.0504 Uij ? ? H15 0.9632 0.3982 0.2627 0.0504 Uij ? ? H16 0.7669 0.2247 0.2245 0.0504 Uij ? ? H17 0.5827 0.2191 0.1257 0.0504 Uij ? ? H18 0.5220 0.3173 0.0060 0.0504 Uij ? ? H19 0.6414 0.4730 -0.0291 0.0504 Uij ? ? H20 0.8121 0.5664 0.0337 0.0504 Uij ? ? H21 0.8107 -0.0782 0.1626 0.0827 Uij ? ? H22 0.7057 0.0238 0.1595 0.0827 Uij ? ? H23 0.6992 -0.1961 0.1006 0.2194 Uij ? ? H24 0.5964 -0.0912 0.0949 0.2194 Uij ? ? H25 0.7242 -0.1610 0.0079 0.1333 Uij ? ? H26 0.6185 -0.0595 0.0014 0.1333 Uij ? ? H27 0.8532 -0.0057 0.0079 0.0504 Uij ? ? H28 0.7475 0.0959 0.0019 0.2386 Uij ? ? 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 Gd 0.0269(2) 0.0342(2) 0.0309(2) 0.00164(9) 0.0015(1) 0.00300(9) Cl 0.0618(10) 0.0631(9) 0.0382(7) -0.0007(7) 0.0123(7) 0.0098(6) O1 0.043(2) 0.050(2) 0.066(2) -0.012(2) -0.009(2) 0.013(2) O2 0.039(2) 0.045(2) 0.048(2) -0.009(2) 0.005(2) -0.003(2) C1 0.042(3) 0.090(5) 0.077(4) -0.020(3) -0.006(3) 0.026(4) C2 0.033(4) 0.094(5) 0.062(4) -0.007(3) 0.009(3) 0.019(3) C3 0.024(3) 0.054(4) 0.053(3) 0.006(2) 0.007(2) 0.013(3) C4 0.045(3) 0.067(4) 0.039(3) 0.026(3) 0.011(2) 0.009(3) C5 0.044(3) 0.035(3) 0.050(3) 0.006(2) -0.008(2) 0.006(2) C6 0.030(3) 0.043(3) 0.038(3) 0.003(2) -0.002(2) 0.009(2) C7 0.036(3) 0.061(4) 0.050(3) 0.002(3) 0.006(2) 0.023(3) C8 0.042(3) 0.078(4) 0.046(3) 0.014(3) 0.010(3) 0.024(3) C9 0.057(4) 0.075(4) 0.034(3) 0.020(3) -0.007(3) -0.001(3) C10 0.035(3) 0.055(3) 0.040(3) 0.001(2) -0.008(2) 0.006(2) C11 0.026(2) 0.046(3) 0.037(3) 0.008(2) 0.001(2) 0.014(2) C12 0.065(4) 0.047(4) 0.091(5) -0.020(3) -0.017(4) 0.019(3) C13 0.080(5) 0.046(4) 0.097(5) -0.004(4) -0.046(4) -0.006(3) C14 0.060(4) 0.042(3) 0.055(3) 0.020(3) -0.015(3) -0.008(3) C15 0.066(4) 0.074(4) 0.041(3) 0.035(4) -0.014(3) -0.020(3) C16 0.067(4) 0.066(4) 0.040(3) 0.028(3) 0.021(3) 0.009(3) C17 0.037(3) 0.051(3) 0.041(3) 0.020(3) 0.008(2) 0.000(2) C18 0.037(3) 0.059(4) 0.070(4) 0.008(3) 0.022(3) -0.007(3) C19 0.037(3) 0.081(5) 0.057(4) 0.014(3) -0.009(3) -0.013(3) C20 0.052(3) 0.066(4) 0.045(3) 0.016(3) -0.004(3) 0.001(3) C21 0.045(3) 0.049(3) 0.045(3) 0.011(3) -0.006(2) 0.005(2) C22 0.038(3) 0.040(3) 0.044(3) 0.013(2) -0.005(2) -0.003(2) C23 0.066(4) 0.069(4) 0.072(4) -0.028(4) 0.007(3) 0.017(3) C24 0.26(1) 0.25(2) 0.107(8) -0.22(1) 0.032(9) -0.033(9) C25 0.091(6) 0.153(9) 0.103(7) -0.063(6) 0.010(5) -0.053(6) C26 0.054(3) 0.084(5) 0.057(4) -0.019(3) 0.011(3) -0.027(3) #---------------------------------------------------------------------- _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment ? _refine_ls_extinction_method Zachariasen_type_2_Gaussian_isotropic _refine_ls_extinction_coef 15.88280 _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2929 _refine_ls_number_parameters 272 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0270 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0400 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.570 _refine_ls_shift/esd_max 0.0020 _refine_ls_shift/esd_mean ? _refine_diff_density_min 0.52350 _refine_diff_density_max -0.61340 #------------------------------------------------------------------------------ _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 Gd Cl 2.612(1) ? ? yes Gd O(1) 2.470(4) ? ? yes Gd O(2) 2.474(4) ? ? yes Gd C(3) 2.717(5) ? ? yes Gd C(4) 2.709(5) ? ? yes Gd C(5) 2.710(5) ? ? yes Gd C(6) 2.753(5) ? ? yes Gd C(11) 2.746(4) ? ? yes Gd C(14) 2.730(6) ? ? yes Gd C(15) 2.665(5) ? ? yes Gd C(16) 2.697(5) ? ? yes Gd C(17) 2.831(4) ? ? yes Gd C(22) 2.816(5) ? ? yes O(1) C(1) 1.421(7) ? ? yes O(1) C(12) 1.454(7) ? ? yes O(2) C(23) 1.449(7) ? ? yes O(2) C(26) 1.437(6) ? ? yes C(1) C(2) 1.483(9) ? ? yes C(2) C(3) 1.522(8) ? ? yes C(3) C(4) 1.396(8) ? ? yes C(3) C(11) 1.412(6) ? ? yes C(4) C(5) 1.398(7) ? ? yes C(5) C(6) 1.419(7) ? ? yes C(6) C(7) 1.421(7) ? ? yes C(6) C(11) 1.437(7) ? ? yes C(7) C(8) 1.352(8) ? ? yes C(8) C(9) 1.416(9) ? ? yes C(9) C(10) 1.376(8) ? ? yes C(10) C(11) 1.423(7) ? ? yes C(12) C(13) 1.538(10) ? ? yes C(13) C(14) 1.471(9) ? ? yes C(14) C(15) 1.430(8) ? ? yes C(14) C(22) 1.420(7) ? ? yes C(15) C(16) 1.377(9) ? ? yes C(16) C(17) 1.429(7) ? ? yes C(17) C(18) 1.414(8) ? ? yes C(17) C(22) 1.420(8) ? ? yes C(18) C(19) 1.346(9) ? ? yes C(19) C(20) 1.407(9) ? ? yes C(20) C(21) 1.362(8) ? ? yes C(21) C(22) 1.421(7) ? ? yes C(23) C(24) 1.40(1) ? ? yes C(24) C(25) 1.36(1) ? ? yes C(25) C(26) 1.49(1) ? ? yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Cl Gd O(1) 79.69(10) ? ? ? yes Cl Gd O(2) 82.53(9) ? ? ? yes Cl Gd C(3) 99.9(1) ? ? ? yes Cl Gd C(4) 87.5(1) ? ? ? yes Cl Gd C(5) 105.9(1) ? ? ? yes Cl Gd C(6) 134.9(1) ? ? ? yes Cl Gd C(11) 129.82(10) ? ? ? yes Cl Gd C(14) 103.1(1) ? ? ? yes Cl Gd C(15) 133.4(1) ? ? ? yes Cl Gd C(16) 133.6(1) ? ? ? yes Cl Gd C(17) 103.9(1) ? ? ? yes Cl Gd C(22) 88.3(1) ? ? ? yes O(1) Gd O(2) 162.2(1) ? ? ? yes O(1) Gd C(3) 62.4(1) ? ? ? yes O(1) Gd C(4) 86.2(2) ? ? ? yes O(1) Gd C(5) 112.3(1) ? ? ? yes O(1) Gd C(6) 105.0(1) ? ? ? yes O(1) Gd C(11) 74.8(1) ? ? ? yes O(1) Gd C(14) 63.7(2) ? ? ? yes O(1) Gd C(15) 79.7(2) ? ? ? yes O(1) Gd C(16) 109.0(2) ? ? ? yes O(1) Gd C(17) 112.1(2) ? ? ? yes O(1) Gd C(22) 85.3(2) ? ? ? yes O(2) Gd C(3) 121.1(1) ? ? ? yes O(2) Gd C(4) 92.8(2) ? ? ? yes O(2) Gd C(5) 72.5(1) ? ? ? yes O(2) Gd C(6) 87.4(1) ? ? ? yes O(2) Gd C(11) 117.4(1) ? ? ? yes O(2) Gd C(14) 121.4(1) ? ? ? yes O(2) Gd C(15) 113.4(2) ? ? ? yes O(2) Gd C(16) 83.6(2) ? ? ? yes O(2) Gd C(17) 72.6(1) ? ? ? yes O(2) Gd C(22) 94.5(2) ? ? ? yes C(3) Gd C(4) 29.8(2) ? ? ? yes C(3) Gd C(5) 50.0(2) ? ? ? yes C(3) Gd C(6) 50.0(1) ? ? ? yes C(3) Gd C(11) 29.9(1) ? ? ? yes C(3) Gd C(14) 115.2(2) ? ? ? yes C(3) Gd C(15) 106.6(2) ? ? ? yes C(3) Gd C(16) 125.0(2) ? ? ? yes C(3) Gd C(17) 154.1(2) ? ? ? yes C(3) Gd C(22) 144.1(2) ? ? ? yes C(4) Gd C(5) 29.9(2) ? ? ? yes C(4) Gd C(6) 49.2(1) ? ? ? yes C(4) Gd C(11) 48.8(2) ? ? ? yes C(4) Gd C(14) 145.0(2) ? ? ? yes C(4) Gd C(15) 131.9(2) ? ? ? yes C(4) Gd C(16) 137.4(2) ? ? ? yes C(4) Gd C(17) 159.7(2) ? ? ? yes C(4) Gd C(22) 171.1(2) ? ? ? yes C(5) Gd C(6) 30.1(1) ? ? ? yes C(5) Gd C(11) 49.7(2) ? ? ? yes C(5) Gd C(14) 149.4(2) ? ? ? yes C(5) Gd C(15) 120.5(2) ? ? ? yes C(5) Gd C(16) 111.6(2) ? ? ? yes C(5) Gd C(17) 129.8(2) ? ? ? yes C(5) Gd C(22) 158.8(2) ? ? ? yes C(6) Gd C(11) 30.3(1) ? ? ? yes C(6) Gd C(14) 119.4(2) ? ? ? yes C(6) Gd C(15) 90.7(2) ? ? ? yes C(6) Gd C(16) 88.2(2) ? ? ? yes C(6) Gd C(17) 114.6(1) ? ? ? yes C(6) Gd C(22) 136.3(1) ? ? ? yes C(11) Gd C(14) 103.1(2) ? ? ? yes C(11) Gd C(15) 83.1(2) ? ? ? yes C(11) Gd C(16) 95.7(2) ? ? ? yes C(11) Gd C(17) 125.5(1) ? ? ? yes C(11) Gd C(22) 130.7(1) ? ? ? yes C(14) Gd C(15) 30.7(2) ? ? ? yes C(14) Gd C(16) 50.3(2) ? ? ? yes C(14) Gd C(17) 49.3(2) ? ? ? yes C(14) Gd C(22) 29.6(2) ? ? ? yes C(15) Gd C(16) 29.7(2) ? ? ? yes C(15) Gd C(17) 48.7(2) ? ? ? yes C(15) Gd C(22) 48.7(2) ? ? ? yes C(16) Gd C(17) 29.8(2) ? ? ? yes C(16) Gd C(22) 49.0(2) ? ? ? yes C(17) Gd C(22) 29.1(2) ? ? ? yes Gd O(1) C(1) 117.9(4) ? ? ? yes Gd O(1) C(12) 115.5(3) ? ? ? yes C(1) O(1) C(12) 114.0(5) ? ? ? yes Gd O(2) C(23) 125.5(3) ? ? ? yes Gd O(2) C(26) 126.1(3) ? ? ? yes C(23) O(2) C(26) 108.3(4) ? ? ? yes O(1) C(1) C(2) 108.2(5) ? ? ? yes C(1) C(2) C(3) 112.8(5) ? ? ? yes Gd C(3) C(2) 113.3(4) ? ? ? yes Gd C(3) C(4) 74.7(3) ? ? ? yes Gd C(3) C(11) 76.2(3) ? ? ? yes C(2) C(3) C(4) 127.9(5) ? ? ? yes C(2) C(3) C(11) 125.3(5) ? ? ? yes C(4) C(3) C(11) 106.8(4) ? ? ? yes Gd C(4) C(3) 75.4(3) ? ? ? yes Gd C(4) C(5) 75.1(3) ? ? ? yes C(3) C(4) C(5) 110.4(4) ? ? ? yes Gd C(5) C(4) 75.0(3) ? ? ? yes Gd C(5) C(6) 76.6(3) ? ? ? yes C(4) C(5) C(6) 107.5(5) ? ? ? yes Gd C(6) C(5) 73.3(3) ? ? ? yes Gd C(6) C(7) 118.5(3) ? ? ? yes Gd C(6) C(11) 74.6(3) ? ? ? yes C(5) C(6) C(7) 133.9(5) ? ? ? yes C(5) C(6) C(11) 106.8(4) ? ? ? yes C(7) C(6) C(11) 119.3(5) ? ? ? yes C(6) C(7) C(8) 119.5(5) ? ? ? yes C(7) C(8) C(9) 121.8(5) ? ? ? yes C(8) C(9) C(10) 120.6(5) ? ? ? yes C(9) C(10) C(11) 119.2(5) ? ? ? yes Gd C(11) C(3) 73.9(3) ? ? ? yes Gd C(11) C(6) 75.1(3) ? ? ? yes Gd C(11) C(10) 119.7(3) ? ? ? yes C(3) C(11) C(6) 108.5(4) ? ? ? yes C(3) C(11) C(10) 132.0(5) ? ? ? yes C(6) C(11) C(10) 119.4(4) ? ? ? yes O(1) C(12) C(13) 105.8(5) ? ? ? yes C(12) C(13) C(14) 111.1(5) ? ? ? yes Gd C(14) C(13) 113.3(4) ? ? ? yes Gd C(14) C(15) 72.1(3) ? ? ? yes Gd C(14) C(22) 78.6(3) ? ? ? yes C(13) C(14) C(15) 126.4(5) ? ? ? yes C(13) C(14) C(22) 128.3(5) ? ? ? yes C(15) C(14) C(22) 105.2(5) ? ? ? yes Gd C(15) C(14) 77.1(3) ? ? ? yes Gd C(15) C(16) 76.4(3) ? ? ? yes C(14) C(15) C(16) 110.5(5) ? ? ? yes Gd C(16) C(15) 73.8(3) ? ? ? yes Gd C(16) C(17) 80.3(3) ? ? ? yes C(15) C(16) C(17) 107.9(5) ? ? ? yes Gd C(17) C(16) 69.9(3) ? ? ? yes Gd C(17) C(18) 122.3(3) ? ? ? yes Gd C(17) C(22) 74.9(3) ? ? ? yes C(16) C(17) C(18) 134.2(6) ? ? ? yes C(16) C(17) C(22) 106.8(5) ? ? ? yes C(18) C(17) C(22) 119.0(5) ? ? ? yes C(17) C(18) C(19) 120.3(6) ? ? ? yes C(18) C(19) C(20) 120.9(5) ? ? ? yes C(19) C(20) C(21) 121.3(5) ? ? ? yes C(20) C(21) C(22) 119.0(5) ? ? ? yes Gd C(22) C(14) 71.8(3) ? ? ? yes Gd C(22) C(17) 76.0(3) ? ? ? yes Gd C(22) C(21) 120.0(3) ? ? ? yes C(14) C(22) C(17) 109.5(5) ? ? ? yes C(14) C(22) C(21) 131.0(5) ? ? ? yes C(17) C(22) C(21) 119.5(5) ? ? ? yes O(2) C(23) C(24) 106.8(6) ? ? ? yes C(23) C(24) C(25) 111.9(7) ? ? ? yes C(24) C(25) C(26) 107.6(7) ? ? ? yes O(2) C(26) C(25) 105.4(5) ? ? ? yes #--------------------------------------------------------------------- # End #