# Supplementary Material (ESI) for New Journal of Chemistry # This journal is © The Royal Society of Chemistry and # The Centre National de la Recherche Scientifique, 2002 data_1 _database_code_CSD 156611 _journal_coden_Cambridge 440 _publ_requested_journal 'New Journal of Chemistry' loop_ _publ_author_name 'Wong, Wai-Kwok' 'Cheah, Kok-Wai' 'Li, King-Fai' 'Liang, Hongze' _publ_contact_author_name 'Prof Wai-Kwok Wong' _publ_contact_author_address ; Department of Chemistry Hong Kong Baptist University Waterloo Road Kowloon Tong CHINA ; _publ_contact_author_email 'WKWONG@HKBU.EDU.HK' _publ_section_title ; Synthesis and Near-Ifrared Luminescence of 3d-4f Bi-Metallic Schiff-Base Complexes ; #------------------------------------------------------------------------------ _audit_creation_date 'Wed Jan 8 17:53:34 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' _computing_structure_solution 'SIR 92' _computing_structure_refinement 'teXsan' _computing_publication_material 'teXsan' #------------------------------------------------------------------------------ _cell_length_a 7.810(2) _cell_length_b 19.273(2) _cell_length_c 16.189(3) _cell_angle_alpha 90 _cell_angle_beta 91.99(2) _cell_angle_gamma 90 _cell_volume 2435.2(7) _cell_formula_units_Z 4 _cell_measurement_temperature 298.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 13.2 _cell_measurement_theta_max 16.5 #------------------------------------------------------------------------------ _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 'block' _exptl_crystal_colour 'colorless' _exptl_crystal_size_max 0.290 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.250 _exptl_crystal_density_diffrn 2.075 _exptl_crystal_density_meas ? _chemical_formula_weight 760.69 _chemical_formula_analytical ? _chemical_formula_sum 'C18 H20 Ho N5 O14 Zn ' _chemical_formula_moiety 'C18 H20 Ho N5 O14 Zn ' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1488.00 _exptl_absorpt_coefficient_mu 4.297 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details psi-scan _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.729 #------------------------------------------------------------------------------ _diffrn_special_details none _diffrn_ambient_temperature 298.2 _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 250 _diffrn_standards_decay_% -1.55 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 3 0 -1 1 -3 4 3 -2 -1 _diffrn_reflns_number 3603 _reflns_number_total 3322 _reflns_number_observed 2563 _reflns_observed_criterion 1.50 _diffrn_reflns_av_R_equivalents 4.82 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 20 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 1.0 _diffrn_reflns_theta_max 22.50 _diffrn_reflns_reduction_process ? _diffrn_orient_matrix_UB_11 0.09447 _diffrn_orient_matrix_UB_12 -0.03476 _diffrn_orient_matrix_UB_13 -0.00382 _diffrn_orient_matrix_UB_21 0.08654 _diffrn_orient_matrix_UB_22 0.03801 _diffrn_orient_matrix_UB_23 0.00665 _diffrn_orient_matrix_UB_31 0.00098 _diffrn_orient_matrix_UB_32 -0.00628 _diffrn_orient_matrix_UB_33 0.06133 #------------------------------------------------------------------------------ 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 Zn 0 4 0.284 1.430 'International Tables' Ho 0 4 -0.218 4.678 'International Tables' O 0 56 0.011 0.006 'International Tables' N 0 20 0.006 0.003 'International Tables' C 0 72 0.003 0.002 'International Tables' H 0 80 0.000 0.000 '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 0.05564(4) 0.16325(2) 0.71411(2) 0.0299(1) Uij ? ? Zn 0.1824(1) 0.31493(4) 0.81089(5) 0.0315(2) Uij ? ? O(1) 0.0658(7) 0.2095(3) 0.5680(3) 0.042(2) Uij ? ? O(2) 0.1018(6) 0.2786(2) 0.6999(3) 0.032(1) Uij ? ? O(3) 0.0931(7) 0.2184(2) 0.8389(3) 0.036(2) Uij ? ? O(4) -0.0450(6) 0.0980(2) 0.8358(3) 0.036(2) Uij ? ? O(5) 0.4412(7) 0.2892(3) 0.8022(4) 0.058(2) Uij ? ? O(6) 0.4494(10) 0.3977(4) 0.7815(5) 0.092(3) Uij ? ? O(7) 0.6784(8) 0.3383(3) 0.7778(5) 0.077(3) Uij ? ? O(8) 0.3618(7) 0.1636(3) 0.6900(3) 0.045(2) Uij ? ? O(9) 0.2851(7) 0.0953(3) 0.7872(3) 0.047(2) Uij ? ? O(10) 0.5533(7) 0.1090(3) 0.7648(4) 0.064(2) Uij ? ? O(11) 0.1078(8) 0.0564(3) 0.6370(4) 0.055(2) Uij ? ? O(12) -0.1536(7) 0.0878(3) 0.6450(4) 0.057(2) Uij ? ? O(13) -0.0964(9) -0.0074(3) 0.5805(4) 0.067(2) Uij ? ? O(14) -0.2198(6) 0.2094(3) 0.7185(4) 0.049(2) Uij ? ? N(1) 0.0641(8) 0.4064(3) 0.7846(4) 0.037(2) Uij ? ? N(2) 0.1400(8) 0.3457(3) 0.9287(4) 0.035(2) Uij ? ? N(3) 0.5223(9) 0.3405(4) 0.7867(4) 0.044(2) Uij ? ? N(4) 0.4038(8) 0.1220(3) 0.7475(5) 0.041(2) Uij ? ? N(5) -0.0508(10) 0.0439(4) 0.6186(4) 0.044(2) Uij ? ? C(1) 0.103(1) 0.1724(4) 0.4936(5) 0.050(3) Uij ? ? C(2) 0.031(1) 0.2805(4) 0.5591(4) 0.037(2) Uij ? ? C(3) -0.018(1) 0.3139(5) 0.4868(5) 0.050(3) Uij ? ? C(4) -0.050(1) 0.3850(5) 0.4905(5) 0.051(3) Uij ? ? C(5) -0.039(1) 0.4203(4) 0.5638(5) 0.044(3) Uij ? ? C(6) 0.0123(9) 0.3869(4) 0.6370(5) 0.035(2) Uij ? ? C(7) 0.0508(9) 0.3165(4) 0.6348(4) 0.032(2) Uij ? ? C(8) 0.0105(10) 0.4274(4) 0.7133(5) 0.043(3) Uij ? ? C(9) 0.033(1) 0.4488(4) 0.8587(5) 0.051(3) Uij ? ? C(10) 0.145(1) 0.4211(4) 0.9317(5) 0.045(3) Uij ? ? C(11) 0.0854(10) 0.3094(4) 0.9876(5) 0.037(2) Uij ? ? C(12) 0.0478(10) 0.2358(4) 0.9845(4) 0.033(2) Uij ? ? C(13) -0.006(1) 0.2036(4) 1.0576(5) 0.042(3) Uij ? ? C(14) -0.062(1) 0.1373(5) 1.0584(5) 0.050(3) Uij ? ? C(15) -0.079(1) 0.0997(4) 0.9855(5) 0.043(3) Uij ? ? C(16) -0.0289(9) 0.1296(4) 0.9138(4) 0.033(2) Uij ? ? C(17) 0.0413(8) 0.1961(4) 0.9115(4) 0.030(2) Uij ? ? C(18) -0.071(2) 0.0238(5) 0.8349(6) 0.074(4) Uij ? ? H(1) 0.1246 0.1250 0.5065 0.0600 Uij ? ? H(2) 0.0077 0.1755 0.4556 0.0600 Uij ? ? H(3) 0.2010 0.1920 0.4696 0.0600 Uij ? ? H(4) -0.0299 0.2892 0.4361 0.0604 Uij ? ? H(5) -0.0802 0.4094 0.4411 0.0609 Uij ? ? H(6) -0.0661 0.4683 0.5649 0.0530 Uij ? ? H(7) -0.0340 0.4732 0.7096 0.0518 Uij ? ? H(8) 0.0609 0.4958 0.8481 0.0609 Uij ? ? H(9) -0.0850 0.4457 0.8716 0.0609 Uij ? ? H(10) 0.2593 0.4369 0.9270 0.0535 Uij ? ? H(11) 0.1012 0.4370 0.9824 0.0535 Uij ? ? H(12) 0.0677 0.3326 1.0384 0.0445 Uij ? ? H(13) -0.0018 0.2293 1.1076 0.0508 Uij ? ? H(14) -0.0905 0.1164 1.1092 0.0595 Uij ? ? H(15) -0.1254 0.0540 0.9854 0.0511 Uij ? ? H(16) -0.1717 0.0128 0.8632 0.0893 Uij ? ? H(17) 0.0249 0.0017 0.8615 0.0893 Uij ? ? H(18) -0.0822 0.0081 0.7793 0.0893 Uij ? ? H(19) -0.2973 0.1652 0.7231 0.0518 Uij ? ? H(20) -0.2512 0.2619 0.7424 0.0518 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 0.0327(2) 0.0260(2) 0.0307(2) -0.0006(2) -0.0040(2) -0.0015(2) Zn 0.0363(5) 0.0271(5) 0.0308(5) -0.0023(4) -0.0046(4) -0.0007(4) O(1) 0.061(4) 0.037(3) 0.028(3) -0.004(3) -0.001(3) -0.004(2) O(2) 0.039(3) 0.029(3) 0.026(3) 0.005(2) -0.009(2) 0.002(2) O(3) 0.049(3) 0.029(3) 0.031(3) -0.016(3) 0.001(2) 0.003(2) O(4) 0.046(3) 0.022(3) 0.039(3) -0.015(2) -0.003(3) 0.002(2) O(5) 0.050(4) 0.052(4) 0.070(4) -0.012(3) -0.003(3) -0.014(3) O(6) 0.094(6) 0.066(5) 0.116(7) 0.026(5) 0.015(5) 0.009(5) O(7) 0.041(4) 0.072(5) 0.118(6) -0.006(4) 0.023(4) -0.027(4) O(8) 0.042(3) 0.046(4) 0.048(4) -0.003(3) 0.005(3) 0.008(3) O(9) 0.033(3) 0.058(4) 0.049(3) 0.002(3) 0.004(3) 0.010(3) O(10) 0.031(3) 0.059(4) 0.101(5) 0.001(3) -0.004(3) 0.003(4) O(11) 0.047(4) 0.049(4) 0.067(4) 0.002(3) -0.012(3) -0.018(3) O(12) 0.048(4) 0.051(4) 0.071(4) -0.003(3) -0.001(3) -0.027(3) O(13) 0.085(5) 0.045(4) 0.072(5) -0.015(4) -0.003(4) -0.031(4) O(14) 0.030(3) 0.035(3) 0.081(4) 0.000(3) 0.003(3) -0.011(3) N(1) 0.043(4) 0.029(4) 0.040(4) -0.002(3) -0.006(3) 0.001(3) N(2) 0.041(4) 0.029(4) 0.035(4) -0.004(3) 0.000(3) -0.004(3) N(3) 0.046(5) 0.052(5) 0.034(4) 0.004(4) -0.002(3) -0.009(4) N(4) 0.031(4) 0.028(4) 0.064(5) 0.002(3) -0.004(4) -0.014(4) N(5) 0.059(5) 0.031(4) 0.040(4) -0.003(4) -0.005(4) -0.002(3) C(1) 0.064(6) 0.046(6) 0.039(5) -0.005(5) -0.008(4) -0.006(4) C(2) 0.043(5) 0.039(5) 0.030(4) -0.008(4) -0.004(4) 0.007(4) C(3) 0.060(6) 0.055(6) 0.035(5) -0.015(5) -0.017(4) 0.008(4) C(4) 0.060(6) 0.049(6) 0.042(5) 0.002(5) -0.015(4) 0.015(4) C(5) 0.049(5) 0.031(5) 0.053(5) 0.003(4) -0.002(4) 0.011(4) C(6) 0.035(4) 0.020(4) 0.050(5) 0.001(3) -0.007(4) 0.005(4) C(7) 0.024(4) 0.042(5) 0.031(4) -0.008(4) -0.004(3) 0.007(4) C(8) 0.038(5) 0.023(5) 0.068(6) 0.005(4) -0.007(4) 0.005(4) C(9) 0.069(6) 0.037(5) 0.045(5) 0.011(5) -0.001(5) -0.011(4) C(10) 0.051(5) 0.037(5) 0.047(5) -0.001(4) 0.000(4) -0.007(4) C(11) 0.039(5) 0.038(5) 0.035(5) 0.003(4) -0.002(4) -0.013(4) C(12) 0.039(4) 0.034(5) 0.027(4) 0.004(4) -0.003(3) 0.001(3) C(13) 0.059(6) 0.040(6) 0.028(4) 0.018(4) 0.003(4) 0.002(4) C(14) 0.058(6) 0.047(6) 0.044(5) 0.008(5) 0.010(4) 0.014(4) C(15) 0.049(5) 0.031(5) 0.048(5) -0.001(4) 0.006(4) 0.014(4) C(16) 0.025(4) 0.038(5) 0.035(5) -0.001(4) -0.003(3) 0.000(4) C(17) 0.019(4) 0.039(5) 0.034(4) 0.003(4) 0.000(3) 0.005(4) C(18) 0.125(10) 0.037(6) 0.060(7) -0.025(6) -0.002(6) 0.008(5) #------------------------------------------------------------------------------ _refine_special_details ? _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme sigma _refine_ls_hydrogen_treatment noref _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 2563 _refine_ls_number_parameters 352 _refine_ls_number_restraints 0 _refine_ls_number_constraints ? _refine_ls_R_factor_all ? _refine_ls_R_factor_obs 0.0326 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_obs 0.0367 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_obs 1.235 _refine_ls_shift/esd_max 0.0006 _refine_ls_shift/esd_mean ? _refine_diff_density_min -0.95 _refine_diff_density_max 1.07 #------------------------------------------------------------------------------ _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 O(1) 2.531(5) ? ? yes Ho O(2) 2.266(5) ? ? yes Ho O(3) 2.293(5) ? ? yes Ho O(4) 2.487(5) ? ? yes Ho O(8) 2.436(5) ? ? yes Ho O(9) 2.485(5) ? ? yes Ho O(11) 2.449(6) ? ? yes Ho O(12) 2.431(6) ? ? yes Ho O(14) 2.331(5) ? ? yes Zn O(2) 2.009(4) ? ? yes Zn O(3) 2.043(5) ? ? yes Zn O(5) 2.091(6) ? ? yes Zn N(1) 2.029(6) ? ? yes Zn N(2) 2.035(6) ? ? yes O(1) C(1) 1.440(9) ? ? yes O(1) C(2) 1.402(9) ? ? yes O(2) C(7) 1.331(8) ? ? yes O(3) C(17) 1.328(8) ? ? yes O(4) C(16) 1.404(8) ? ? yes O(4) C(18) 1.444(10) ? ? yes O(5) N(3) 1.206(9) ? ? yes O(6) N(3) 1.242(9) ? ? yes O(7) N(3) 1.233(9) ? ? yes O(8) N(4) 1.263(8) ? ? yes O(9) N(4) 1.256(8) ? ? yes O(10) N(4) 1.217(8) ? ? yes O(11) N(5) 1.287(8) ? ? yes O(12) N(5) 1.252(8) ? ? yes O(13) N(5) 1.212(8) ? ? yes N(1) C(8) 1.280(9) ? ? yes N(1) C(9) 1.479(10) ? ? yes N(2) C(10) 1.456(10) ? ? yes N(2) C(11) 1.268(10) ? ? yes C(2) C(3) 1.38(1) ? ? yes C(2) C(7) 1.41(1) ? ? yes C(3) C(4) 1.39(1) ? ? yes C(4) C(5) 1.37(1) ? ? yes C(5) C(6) 1.39(1) ? ? yes C(6) C(7) 1.39(1) ? ? yes C(6) C(8) 1.46(1) ? ? yes C(9) C(10) 1.54(1) ? ? yes C(11) C(12) 1.45(1) ? ? yes C(12) C(13) 1.41(1) ? ? yes C(12) C(17) 1.406(10) ? ? yes C(13) C(14) 1.35(1) ? ? yes C(14) C(15) 1.39(1) ? ? yes C(15) C(16) 1.37(1) ? ? yes C(16) C(17) 1.39(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 O(1) Ho O(2) 63.2(2) ? ? ? yes O(1) Ho O(3) 130.7(2) ? ? ? yes O(1) Ho O(4) 159.9(2) ? ? ? yes O(1) Ho O(8) 77.7(2) ? ? ? yes O(1) Ho O(9) 125.8(2) ? ? ? yes O(1) Ho O(11) 79.0(2) ? ? ? yes O(1) Ho O(12) 79.8(2) ? ? ? yes O(1) Ho O(14) 87.3(2) ? ? ? yes O(2) Ho O(3) 67.6(2) ? ? ? yes O(2) Ho O(4) 129.2(2) ? ? ? yes O(2) Ho O(8) 79.7(2) ? ? ? yes O(2) Ho O(9) 116.8(2) ? ? ? yes O(2) Ho O(11) 138.0(2) ? ? ? yes O(2) Ho O(12) 130.3(2) ? ? ? yes O(2) Ho O(14) 77.2(2) ? ? ? yes O(3) Ho O(4) 64.6(2) ? ? ? yes O(3) Ho O(8) 92.5(2) ? ? ? yes O(3) Ho O(9) 75.9(2) ? ? ? yes O(3) Ho O(11) 145.1(2) ? ? ? yes O(3) Ho O(12) 138.3(2) ? ? ? yes O(3) Ho O(14) 83.4(2) ? ? ? yes O(4) Ho O(8) 117.8(2) ? ? ? yes O(4) Ho O(9) 66.4(2) ? ? ? yes O(4) Ho O(11) 92.4(2) ? ? ? yes O(4) Ho O(12) 80.6(2) ? ? ? yes O(4) Ho O(14) 81.4(2) ? ? ? yes O(8) Ho O(9) 51.8(2) ? ? ? yes O(8) Ho O(11) 74.9(2) ? ? ? yes O(8) Ho O(12) 125.1(2) ? ? ? yes O(8) Ho O(14) 156.3(2) ? ? ? yes O(9) Ho O(11) 70.7(2) ? ? ? yes O(9) Ho O(12) 111.5(2) ? ? ? yes O(9) Ho O(14) 146.9(2) ? ? ? yes O(11) Ho O(12) 52.0(2) ? ? ? yes O(11) Ho O(14) 120.4(2) ? ? ? yes O(12) Ho O(14) 68.6(2) ? ? ? yes O(2) Zn O(3) 77.4(2) ? ? ? yes O(2) Zn O(5) 97.5(2) ? ? ? yes O(2) Zn N(1) 89.4(2) ? ? ? yes O(2) Zn N(2) 152.0(2) ? ? ? yes O(3) Zn O(5) 97.9(2) ? ? ? yes O(3) Zn N(1) 132.9(2) ? ? ? yes O(3) Zn N(2) 89.4(2) ? ? ? yes O(5) Zn N(1) 128.8(3) ? ? ? yes O(5) Zn N(2) 108.7(2) ? ? ? yes N(1) Zn N(2) 81.7(2) ? ? ? yes Ho O(1) C(1) 128.4(5) ? ? ? yes Ho O(1) C(2) 115.3(4) ? ? ? yes C(1) O(1) C(2) 116.3(6) ? ? ? yes Ho O(2) Zn 107.3(2) ? ? ? yes Ho O(2) C(7) 125.0(4) ? ? ? yes Zn O(2) C(7) 126.4(5) ? ? ? yes Ho O(3) Zn 105.1(2) ? ? ? yes Ho O(3) C(17) 126.6(4) ? ? ? yes Zn O(3) C(17) 127.5(5) ? ? ? yes Ho O(4) C(16) 118.2(4) ? ? ? yes Ho O(4) C(18) 122.7(5) ? ? ? yes C(16) O(4) C(18) 116.5(6) ? ? ? yes Zn O(5) N(3) 109.6(5) ? ? ? yes Ho O(8) N(4) 96.4(4) ? ? ? yes Ho O(9) N(4) 94.3(4) ? ? ? yes Ho O(11) N(5) 95.7(4) ? ? ? yes Ho O(12) N(5) 97.6(5) ? ? ? yes Zn N(1) C(8) 126.6(6) ? ? ? yes Zn N(1) C(9) 113.4(5) ? ? ? yes C(8) N(1) C(9) 119.9(7) ? ? ? yes Zn N(2) C(10) 108.5(5) ? ? ? yes Zn N(2) C(11) 127.9(5) ? ? ? yes C(10) N(2) C(11) 122.3(7) ? ? ? yes O(5) N(3) O(6) 119.9(8) ? ? ? yes O(5) N(3) O(7) 121.7(8) ? ? ? yes O(6) N(3) O(7) 118.4(8) ? ? ? yes O(8) N(4) O(9) 117.3(6) ? ? ? yes O(8) N(4) O(10) 121.5(7) ? ? ? yes O(9) N(4) O(10) 121.2(7) ? ? ? yes O(11) N(5) O(12) 114.7(6) ? ? ? yes O(11) N(5) O(13) 122.3(7) ? ? ? yes O(12) N(5) O(13) 123.0(8) ? ? ? yes O(1) C(2) C(3) 126.1(7) ? ? ? yes O(1) C(2) C(7) 112.0(6) ? ? ? yes C(3) C(2) C(7) 121.9(8) ? ? ? yes C(2) C(3) C(4) 117.8(8) ? ? ? yes C(3) C(4) C(5) 121.3(8) ? ? ? yes C(4) C(5) C(6) 121.0(8) ? ? ? yes C(5) C(6) C(7) 119.0(7) ? ? ? yes C(5) C(6) C(8) 117.4(7) ? ? ? yes C(7) C(6) C(8) 123.4(7) ? ? ? yes O(2) C(7) C(2) 116.1(7) ? ? ? yes O(2) C(7) C(6) 125.0(7) ? ? ? yes C(2) C(7) C(6) 118.9(7) ? ? ? yes N(1) C(8) C(6) 125.5(7) ? ? ? yes N(1) C(9) C(10) 108.9(7) ? ? ? yes N(2) C(10) C(9) 107.8(6) ? ? ? yes N(2) C(11) C(12) 125.9(7) ? ? ? yes C(11) C(12) C(13) 117.8(7) ? ? ? yes C(11) C(12) C(17) 124.2(7) ? ? ? yes C(13) C(12) C(17) 117.5(7) ? ? ? yes C(12) C(13) C(14) 122.0(8) ? ? ? yes C(13) C(14) C(15) 120.5(8) ? ? ? yes C(14) C(15) C(16) 118.6(8) ? ? ? yes O(4) C(16) C(15) 124.1(7) ? ? ? yes O(4) C(16) C(17) 113.5(6) ? ? ? yes C(15) C(16) C(17) 122.4(7) ? ? ? yes O(3) C(17) C(12) 124.3(7) ? ? ? yes O(3) C(17) C(16) 116.9(7) ? ? ? yes C(12) C(17) C(16) 118.7(7) ? ? ? yes #------------------------------------------------------------------------------