# Supplementary Material (ESI) for ChemComm # This journal is © The Royal Society of Chemistry 1999 # CCDC Number: 182/1392 data_pma2 #----------------------------------------------------------------------- _audit_creation_date '1999-07-21' _audit_creation_method 'by teXsan v1.8' _audit_update_record ; ? ; #----------------------------------------------------------------------- _publ_requested_journal ' Chem Comm' _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_contact_author_name ' Anthony C. Willis ' _publ_contact_author_address ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_coeditor_name ? _publ_contact_author_phone ' 61 2 6249 4109 ' _publ_contact_author_fax ' 61 2 6249 0750 ' _publ_contact_author_email ' willis@rsc.anu.edu.au ' loop_ _publ_author_name _publ_author_address ' Patricia M. Angus ' ; Research School of Chemistry and Department of Chemistry, Faculty of Science, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Alan M. Sargeson ' ; Research School of Chemistry and Department of Chemistry, Faculty of Science, Australian National University, Canberra, A. C. T. 0200, Australia ; ' Anthony C. Willis ' ; Research School of Chemistry, Australian National University, Canberra, A. C. T. 0200, Australia ; _publ_section_title ; pma2 ; _publ_section_title_footnote ' ENTER ANY FOOTNOTES TO TITLE ' _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_exptl_refinement ; ENTER EXPERIMENTAL SECTION ; _publ_section_comment ; ENTER TEXT ; _publ_section_references ; ENTER OTHER REFERENCES de Meulenaer, J. & Tompa, H. (1965), Acta Cryst. 19, 1014. Hall, S. R., King, G. S. D. & Stewart, J. M. (1995). Editors. Xtal3.4 Reference Manual. Univ. of Western Australia: Lamb, Perth, Australia. Molecular Structure Corporation. (1992-1997). teXsan. Single Crystal Structure Analysis Software. Version 1.7. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Sheldrick, G. M. (1985) SHELXS86 in "Crystallographic Computing 3" (Eds G. M. Sheldrick, C. Kruger and R. Goddard) Oxford University Press, pp 175- 189. ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_table_legends ; ENTER TABLE LEGENDS ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; #----------------------------------------------------------------------- _computing_data_collection ; Philips PW1100/20 software 1976 ; _computing_cell_refinement xtal_LATCON _computing_data_reduction xtal_DIFDAT_ABSORB_ADDREF _computing_structure_solution SHELXS86 _computing_structure_refinement 'teXsan (MSC, 1992-1997)' _computing_publication_material 'teXsan (MSC, 1992-1997)' #----------------------------------------------------------------------- _cell_length_a 12.931(2) _cell_length_b 10.404(2) _cell_length_c 21.463(4) _cell_angle_alpha 90 _cell_angle_beta 99.65(1) _cell_angle_gamma 90 _cell_volume 2846.6(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296.2 _cell_measurement_reflns_used 25 _cell_measurement_theta_min 18.5 _cell_measurement_theta_max 23.0 #----------------------------------------------------------------------- _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c ' _symmetry_Int_Tables_number 14 _symmetry_space_group_name_Hall ? loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x,1/2+y,1/2-z' ' -x, -y, -z' ' +x,1/2-y,1/2+z' #----------------------------------------------------------------------- _publ_section_exptl_prep ; ENTER EXPERIMENTAL SECTION ; _exptl_crystal_description 'block' _exptl_crystal_colour 'red' _exptl_crystal_size_max 0.26 _exptl_crystal_size_mid 0.21 _exptl_crystal_size_min 0.16 _exptl_crystal_density_diffrn 1.850 _exptl_crystal_density_meas 'not measured' _chemical_formula_weight 792.95 _chemical_formula_analytical ? _chemical_formula_sum 'C17 H33 Cl3 Co N5 O14 S3 ' _chemical_formula_moiety 'C17 H31 Co N5 O1 S3, 3(Cl O4), (H2 O)' _chemical_formula_structural ? _chemical_compound_source ? _exptl_crystal_F_000 1632.00 _exptl_absorpt_coefficient_mu 1.181 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; analytical (de Meulenaer & Tompa, 1965) ; _exptl_absorpt_correction_T_max 0.846 _exptl_absorpt_correction_T_min 0.757 _exptl_special_details ; ? ; #----------------------------------------------------------------------- _diffrn_special_details ; The scan width was (0.9+0.34tan\q)\% with an \w scan speed of 2.0\% per minute. Stationary background counts were recorded for 7 sec at each end of the scan. ; _diffrn_ambient_temperature 296.2 _diffrn_radiation_wavelength 0.7107 _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_source 'X-ray tube' _diffrn_radiation_monochromator graphite _diffrn_radiation_detector 'scintillation counter' _diffrn_measurement_device_type 'Philips PW1100/20' _diffrn_measurement_method \w-2\q _diffrn_standards_number 3 _diffrn_standards_interval_time 180 _diffrn_standards_decay_% 5 loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l ? ? ? ? ? ? ? ? ? _diffrn_reflns_number 7086 _reflns_number_total 6908 _reflns_number_gt 4290 _reflns_threshold_expression I>3.00\s(I) _diffrn_reflns_av_R_equivalents 0.01791 _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_min -16 _diffrn_reflns_limit_h_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 27 _diffrn_reflns_theta_min 2.18 _diffrn_reflns_theta_max 27.50 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_orient_matrix_UB_11 0.00000 _diffrn_orient_matrix_UB_12 0.00000 _diffrn_orient_matrix_UB_13 0.00000 _diffrn_orient_matrix_UB_21 0.00000 _diffrn_orient_matrix_UB_22 0.00000 _diffrn_orient_matrix_UB_23 0.00000 _diffrn_orient_matrix_UB_31 0.00000 _diffrn_orient_matrix_UB_32 0.00000 _diffrn_orient_matrix_UB_33 0.00000 #----------------------------------------------------------------------- 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 68 0.002 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H 0 132 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; Cl 0 12 0.132 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Co 0 4 0.299 0.973 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; N 0 20 0.004 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; O 0 56 0.008 0.006 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; S 0 12 0.110 0.124 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #----------------------------------------------------------------------- loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_occupancy _atom_site_refinement_flags _atom_site_adp_type _atom_site_calc_flag _atom_site_calc_attached_atom Co(1) 0.29995(4) 0.26649(5) 0.13248(2) 0.0220(1) 1.000 . Uani d ? Cl(1) 0.12034(9) 0.8943(1) 0.37200(6) 0.0489(4) 1.000 . Uani d ? Cl(2) -0.01668(9) 0.3232(1) 0.36951(6) 0.0452(4) 1.000 . Uani d ? Cl(3) 0.41539(8) 0.2420(1) -0.12133(5) 0.0451(3) 1.000 . Uani d ? S(1) 0.33755(7) 0.0733(1) 0.17394(5) 0.0298(3) 1.000 . Uani d ? S(2) 0.38482(7) 0.2304(1) 0.05320(4) 0.0311(3) 1.000 . Uani d ? S(3) 0.15264(7) 0.1891(1) 0.07620(5) 0.0298(3) 1.000 . Uani d ? O(1) 0.3789(2) 0.7074(3) 0.2502(1) 0.058(1) 1.000 . Uani d ? O(2) 0.3505(3) 0.5150(3) -0.0115(2) 0.060(1) 1.000 . Uani d ? O(11) 0.0724(3) 0.9812(5) 0.3261(2) 0.138(2) 1.000 . Uani d ? O(12) 0.0664(3) 0.7810(4) 0.3644(2) 0.119(2) 1.000 . Uani d ? O(13) 0.2263(2) 0.8735(3) 0.3638(2) 0.077(1) 1.000 . Uani d ? O(14) 0.1184(3) 0.9447(4) 0.4323(2) 0.093(1) 1.000 . Uani d ? O(21) 0.0902(2) 0.2888(3) 0.3765(2) 0.076(1) 1.000 . Uani d ? O(22) -0.0279(4) 0.4562(4) 0.3775(4) 0.109(2) 0.808 PPPPP Uani d ? O(23) -0.0654(3) 0.2574(6) 0.4128(3) 0.096(2) 0.808 P Uani d ? O(24) -0.0690(6) 0.2935(9) 0.3093(3) 0.167(3) 0.808 P Uani d ? O(25) -0.027(2) 0.367(3) 0.430(1) 0.127 0.192 P Uiso d ? O(26) -0.078(2) 0.227(3) 0.357(2) 0.127 0.192 P Uiso d ? O(27) -0.043(2) 0.398(3) 0.321(2) 0.127 0.192 P Uiso d ? O(31) 0.3192(2) 0.2880(4) -0.1097(2) 0.099(2) 1.000 . Uani d ? O(32) 0.4941(3) 0.2842(4) -0.0721(2) 0.106(2) 1.000 . Uani d ? O(33) 0.4140(3) 0.1056(3) -0.1221(2) 0.097(2) 1.000 . Uani d ? O(34) 0.4344(3) 0.2869(3) -0.1808(1) 0.080(1) 1.000 . Uani d ? N(1) 0.2322(2) 0.2933(3) 0.2042(1) 0.0251(9) 1.000 . Uani d ? N(2) 0.4316(2) 0.3419(3) 0.1805(1) 0.0249(9) 1.000 . Uani d ? N(3) 0.2535(2) 0.4422(3) 0.0979(1) 0.0255(9) 1.000 . Uani d ? N(4) 0.2389(3) 0.6446(3) 0.2890(2) 0.047(1) 1.000 . Uani d ? N(5) 0.1652(3) 0.4393(4) 0.2679(2) 0.052(1) 1.000 . Uani d ? C(1) 0.3044(3) 0.5074(3) 0.2116(2) 0.024(1) 1.000 . Uani d ? C(2) 0.2285(3) 0.4072(4) 0.2284(2) 0.027(1) 1.000 . Uani d ? C(3) 0.1766(3) 0.1833(4) 0.2265(2) 0.035(1) 1.000 . Uani d ? C(4) 0.2456(4) 0.0660(4) 0.2301(2) 0.040(1) 1.000 . Uani d ? C(5) 0.2919(3) -0.0500(4) 0.1155(2) 0.036(1) 1.000 . Uani d ? C(6) 0.2835(3) -0.0109(4) 0.0461(2) 0.032(1) 1.000 . Uani d ? C(7) 0.2752(4) -0.1363(5) 0.0074(2) 0.050(2) 1.000 . Uani d ? C(8) 0.4163(3) 0.4515(4) 0.2231(2) 0.028(1) 1.000 . Uani d ? C(9) 0.5074(3) 0.3735(4) 0.1375(2) 0.034(1) 1.000 . Uani d ? C(10) 0.5166(3) 0.2605(5) 0.0947(2) 0.041(1) 1.000 . Uani d ? C(11) 0.3835(3) 0.0598(4) 0.0349(2) 0.037(1) 1.000 . Uani d ? C(12) 0.2764(3) 0.5509(4) 0.1430(2) 0.028(1) 1.000 . Uani d ? C(13) 0.1393(3) 0.4410(4) 0.0696(2) 0.032(1) 1.000 . Uani d ? C(14) 0.1169(3) 0.3270(4) 0.0268(2) 0.040(1) 1.000 . Uani d ? C(15) 0.1845(3) 0.0669(4) 0.0220(2) 0.040(1) 1.000 . Uani d ? C(16) 0.3099(3) 0.6302(4) 0.2521(2) 0.033(1) 1.000 . Uani d ? C(17) 0.1484(4) 0.5632(5) 0.2925(3) 0.066(2) 1.000 . Uani d ? H(1) 0.468(2) 0.281(3) 0.208(1) 0.031 1.000 . Uiso d ? H(2) 0.286(3) 0.454(3) 0.066(1) 0.030 1.000 . Uiso d ? H(3) 0.243(3) 0.721(4) 0.310(2) 0.057 1.000 . Uiso d ? H(4) 0.130(3) 0.391(4) 0.279(2) 0.060 1.000 . Uiso d ? H(5) 0.163(3) 0.198(3) 0.270(2) 0.043 1.000 . Uiso d ? H(6) 0.108(3) 0.179(3) 0.198(2) 0.043 1.000 . Uiso d ? H(7) 0.294(3) 0.057(4) 0.266(2) 0.048 1.000 . Uiso d ? H(8) 0.205(3) -0.016(3) 0.222(2) 0.048 1.000 . Uiso d ? H(9) 0.229(3) -0.079(3) 0.121(2) 0.042 1.000 . Uiso d ? H(10) 0.345(3) -0.122(3) 0.126(2) 0.042 1.000 . Uiso d ? H(11) 0.213(3) -0.205(4) 0.011(2) 0.060 1.000 . Uiso d ? H(12) 0.337(3) -0.185(4) 0.018(2) 0.060 1.000 . Uiso d ? H(13) 0.269(3) -0.122(4) -0.036(2) 0.060 1.000 . Uiso d ? H(14) 0.461(3) 0.513(3) 0.217(2) 0.033 1.000 . Uiso d ? H(15) 0.435(2) 0.420(3) 0.268(2) 0.033 1.000 . Uiso d ? H(16) 0.485(3) 0.444(3) 0.115(2) 0.041 1.000 . Uiso d ? H(17) 0.578(3) 0.392(3) 0.169(2) 0.041 1.000 . Uiso d ? H(18) 0.561(3) 0.278(4) 0.066(2) 0.049 1.000 . Uiso d ? H(19) 0.546(3) 0.189(4) 0.123(2) 0.049 1.000 . Uiso d ? H(20) 0.442(3) 0.022(3) 0.060(2) 0.044 1.000 . Uiso d ? H(21) 0.388(3) 0.056(3) -0.009(2) 0.044 1.000 . Uiso d ? H(22) 0.218(2) 0.606(3) 0.138(2) 0.034 1.000 . Uiso d ? H(23) 0.336(2) 0.604(3) 0.131(2) 0.034 1.000 . Uiso d ? H(24) 0.123(3) 0.523(3) 0.046(2) 0.039 1.000 . Uiso d ? H(25) 0.099(3) 0.444(3) 0.104(2) 0.039 1.000 . Uiso d ? H(26) 0.037(3) 0.318(3) 0.005(2) 0.048 1.000 . Uiso d ? H(27) 0.152(3) 0.329(4) -0.009(2) 0.048 1.000 . Uiso d ? H(28) 0.186(3) 0.104(4) -0.016(2) 0.047 1.000 . Uiso d ? H(29) 0.126(3) 0.008(3) 0.014(2) 0.047 1.000 . Uiso d ? H(30) 0.144(3) 0.568(4) 0.340(2) 0.083 1.000 . Uiso d ? H(31) 0.082(3) 0.608(4) 0.261(2) 0.083 1.000 . Uiso d ? H(32) 0.371(4) 0.466(5) -0.029(2) 0.070 1.000 . Uiso d ? H(33) 0.290(3) 0.549(4) -0.038(2) 0.070 1.000 . Uiso d ? 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 Co(1) 0.0210(3) 0.0235(3) 0.0221(3) 0.0019(2) 0.0047(2) 0.0006(2) Cl(1) 0.0455(7) 0.0501(8) 0.0540(8) -0.0017(6) 0.0172(6) -0.0160(7) Cl(2) 0.0469(7) 0.0453(7) 0.0438(7) 0.0022(6) 0.0087(6) 0.0087(6) Cl(3) 0.0430(6) 0.0593(8) 0.0330(6) -0.0005(6) 0.0065(5) -0.0022(6) S(1) 0.0304(6) 0.0259(6) 0.0320(6) 0.0013(5) 0.0017(4) 0.0019(5) S(2) 0.0343(6) 0.0322(6) 0.0292(5) 0.0044(5) 0.0125(4) 0.0001(5) S(3) 0.0255(5) 0.0301(6) 0.0325(6) 0.0023(4) 0.0014(4) -0.0068(5) O(1) 0.050(2) 0.046(2) 0.085(2) -0.022(2) 0.034(2) -0.032(2) O(2) 0.072(3) 0.058(3) 0.052(3) 0.007(2) 0.019(2) 0.012(2) O(11) 0.134(4) 0.173(5) 0.101(4) 0.053(4) 0.008(3) 0.043(4) O(12) 0.088(3) 0.079(3) 0.209(5) -0.043(2) 0.078(3) -0.073(3) O(13) 0.040(2) 0.077(3) 0.120(3) -0.008(2) 0.030(2) -0.045(2) O(14) 0.087(3) 0.138(4) 0.059(2) -0.011(3) 0.029(2) -0.054(3) O(21) 0.051(2) 0.081(3) 0.103(3) 0.023(2) 0.039(2) 0.020(2) O(22) 0.074(3) 0.025(3) 0.240(8) -0.001(2) 0.065(4) -0.016(4) O(23) 0.046(3) 0.129(5) 0.122(5) 0.013(3) 0.037(3) 0.091(4) O(24) 0.227(8) 0.177(8) 0.063(4) 0.083(6) -0.073(4) -0.038(5) O(31) 0.057(2) 0.151(4) 0.092(3) 0.028(3) 0.021(2) -0.026(3) O(32) 0.064(2) 0.182(5) 0.064(2) -0.025(3) -0.014(2) -0.025(3) O(33) 0.167(4) 0.061(3) 0.064(3) 0.012(3) 0.028(3) 0.018(2) O(34) 0.134(3) 0.066(3) 0.049(2) -0.015(2) 0.042(2) 0.000(2) N(1) 0.028(2) 0.024(2) 0.025(2) -0.003(1) 0.009(1) -0.002(1) N(2) 0.020(2) 0.025(2) 0.030(2) 0.002(1) 0.004(1) 0.002(2) N(3) 0.027(2) 0.028(2) 0.022(2) 0.004(2) 0.006(1) 0.002(2) N(4) 0.048(2) 0.036(2) 0.060(3) -0.010(2) 0.022(2) -0.026(2) N(5) 0.061(3) 0.036(3) 0.071(3) -0.015(2) 0.049(2) -0.014(2) C(1) 0.023(2) 0.027(2) 0.023(2) -0.003(2) 0.006(2) -0.001(2) C(2) 0.026(2) 0.034(2) 0.022(2) 0.002(2) 0.005(2) -0.001(2) C(3) 0.037(3) 0.033(2) 0.037(3) -0.008(2) 0.014(2) 0.002(2) C(4) 0.056(3) 0.036(3) 0.031(3) -0.005(2) 0.014(2) 0.005(2) C(5) 0.036(3) 0.029(2) 0.042(3) -0.001(2) 0.008(2) -0.007(2) C(6) 0.033(2) 0.028(2) 0.036(3) 0.002(2) 0.008(2) -0.007(2) C(7) 0.060(3) 0.039(3) 0.050(3) 0.007(2) 0.011(3) -0.019(3) C(8) 0.026(2) 0.029(2) 0.028(2) -0.006(2) 0.002(2) -0.003(2) C(9) 0.025(2) 0.037(3) 0.043(3) -0.004(2) 0.013(2) -0.002(2) C(10) 0.026(2) 0.051(3) 0.048(3) 0.001(2) 0.016(2) -0.009(3) C(11) 0.047(3) 0.034(3) 0.034(3) 0.010(2) 0.014(2) -0.005(2) C(12) 0.028(2) 0.024(2) 0.033(2) 0.004(2) 0.006(2) 0.000(2) C(13) 0.029(2) 0.031(2) 0.033(3) 0.006(2) -0.006(2) -0.002(2) C(14) 0.042(3) 0.037(3) 0.035(3) 0.007(2) -0.008(2) -0.001(2) C(15) 0.042(3) 0.040(3) 0.035(3) 0.004(2) -0.003(2) -0.015(2) C(16) 0.032(2) 0.034(3) 0.035(3) -0.004(2) 0.010(2) -0.010(2) C(17) 0.076(4) 0.043(3) 0.091(5) -0.013(3) 0.051(4) -0.024(3) #----------------------------------------------------------------------- _refine_special_details ; ? ; _refine_ls_structure_factor_coef F _refine_ls_matrix_type full _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo)]' _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 4290 _refine_ls_number_parameters 497 _refine_ls_number_restraints 0 _refine_ls_number_constraints 5 _refine_ls_R_factor_all ? _refine_ls_R_factor_gt 0.0420 _refine_ls_wR_factor_all ? _refine_ls_wR_factor_ref 0.0240 _refine_ls_goodness_of_fit_all ? _refine_ls_goodness_of_fit_ref 2.140 _refine_ls_shift/su_max 0.1040 _refine_ls_shift/su_mean 0.0000 _refine_diff_density_min -0.59 _refine_diff_density_max 0.57 #----------------------------------------------------------------------- _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 Co(1) S(1) 2.219(1) . . yes Co(1) S(2) 2.206(1) . . yes Co(1) S(3) 2.228(1) . . yes Co(1) N(1) 1.915(3) . . yes Co(1) N(2) 1.997(3) . . yes Co(1) N(3) 2.026(3) . . yes Cl(1) O(11) 1.402(4) . . yes Cl(1) O(12) 1.366(3) . . yes Cl(1) O(13) 1.427(3) . . yes Cl(1) O(14) 1.400(3) . . yes Cl(2) O(21) 1.411(3) . . yes Cl(2) O(22) 1.405(4) . . yes Cl(2) O(23) 1.388(4) . . yes Cl(2) O(24) 1.390(5) . . yes Cl(2) O(25) 1.41(3) . . yes Cl(2) O(26) 1.28(3) . . yes Cl(2) O(27) 1.30(3) . . yes Cl(3) O(31) 1.394(3) . . yes Cl(3) O(32) 1.409(3) . . yes Cl(3) O(33) 1.419(4) . . yes Cl(3) O(34) 1.419(3) . . yes S(1) C(4) 1.831(4) . . yes S(1) C(5) 1.823(4) . . yes S(2) C(10) 1.813(4) . . yes S(2) C(11) 1.818(4) . . yes S(3) C(14) 1.798(4) . . yes S(3) C(15) 1.817(4) . . yes O(1) C(16) 1.207(4) . . yes O(2) H(32) 0.71(4) . . no O(2) H(33) 0.95(4) . . no O(22) O(25) 1.46(3) . . yes O(22) O(27) 1.34(3) . . yes O(23) O(25) 1.28(3) . . yes O(23) O(26) 1.22(3) . . yes O(24) O(26) 1.26(3) . . yes O(24) O(27) 1.15(3) . . yes N(1) C(2) 1.297(4) . . yes N(1) C(3) 1.474(5) . . yes N(2) C(8) 1.496(5) . . yes N(2) C(9) 1.490(5) . . yes N(2) H(1) 0.94(3) . . no N(3) C(12) 1.486(5) . . yes N(3) C(13) 1.499(4) . . yes N(3) H(2) 0.87(3) . . no N(4) C(16) 1.317(5) . . yes N(4) C(17) 1.456(6) . . yes N(4) H(3) 0.91(4) . . no N(5) C(2) 1.318(4) . . yes N(5) C(17) 1.424(6) . . yes N(5) H(4) 0.75(4) . . no C(1) C(2) 1.516(5) . . yes C(1) C(8) 1.540(5) . . yes C(1) C(12) 1.526(5) . . yes C(1) C(16) 1.541(5) . . yes C(3) C(4) 1.507(6) . . yes C(3) H(5) 1.00(3) . . no C(3) H(6) 0.99(3) . . no C(4) H(7) 0.91(3) . . no C(4) H(8) 1.00(3) . . no C(5) C(6) 1.529(5) . . yes C(5) H(9) 0.90(3) . . no C(5) H(10) 1.02(3) . . no C(6) C(7) 1.541(5) . . yes C(6) C(11) 1.542(5) . . yes C(6) C(15) 1.530(5) . . yes C(7) H(11) 1.09(4) . . no C(7) H(12) 0.94(4) . . no C(7) H(13) 0.93(4) . . no C(8) H(14) 0.88(3) . . no C(8) H(15) 1.01(3) . . no C(9) C(10) 1.509(6) . . yes C(9) H(16) 0.89(3) . . no C(9) H(17) 1.06(3) . . no C(10) H(18) 0.93(3) . . no C(10) H(19) 0.99(3) . . no C(11) H(20) 0.94(3) . . no C(11) H(21) 0.95(3) . . no C(12) H(22) 0.94(3) . . no C(12) H(23) 1.01(3) . . no C(13) C(14) 1.499(5) . . yes C(13) H(24) 0.99(3) . . no C(13) H(25) 0.97(3) . . no C(14) H(26) 1.07(3) . . no C(14) H(27) 0.96(3) . . no C(15) H(28) 0.90(3) . . no C(15) H(29) 0.97(3) . . no C(17) H(30) 1.03(4) . . no C(17) H(31) 1.10(4) . . no #----------------------------------------------------------------------- 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 S(1) Co(1) S(2) 92.94(4) . . . yes S(1) Co(1) S(3) 90.00(4) . . . yes S(1) Co(1) N(1) 84.74(9) . . . yes S(1) Co(1) N(2) 92.19(9) . . . yes S(1) Co(1) N(3) 174.87(9) . . . yes S(2) Co(1) S(3) 90.63(4) . . . yes S(2) Co(1) N(1) 176.93(9) . . . yes S(2) Co(1) N(2) 88.46(9) . . . yes S(2) Co(1) N(3) 91.48(9) . . . yes S(3) Co(1) N(1) 91.38(9) . . . yes S(3) Co(1) N(2) 177.7(1) . . . yes S(3) Co(1) N(3) 87.34(9) . . . yes N(1) Co(1) N(2) 89.6(1) . . . yes N(1) Co(1) N(3) 90.9(1) . . . yes N(2) Co(1) N(3) 90.5(1) . . . yes O(11) Cl(1) O(12) 108.4(3) . . . yes O(11) Cl(1) O(13) 109.4(3) . . . yes O(11) Cl(1) O(14) 109.5(3) . . . yes O(12) Cl(1) O(13) 109.7(2) . . . yes O(12) Cl(1) O(14) 110.2(3) . . . yes O(13) Cl(1) O(14) 109.7(2) . . . yes O(21) Cl(2) O(22) 110.8(3) . . . yes O(21) Cl(2) O(23) 110.5(2) . . . yes O(21) Cl(2) O(24) 111.0(3) . . . yes O(21) Cl(2) O(25) 103(1) . . . yes O(21) Cl(2) O(26) 113(1) . . . yes O(21) Cl(2) O(27) 111(1) . . . yes O(22) Cl(2) O(23) 109.6(3) . . . yes O(22) Cl(2) O(24) 106.8(4) . . . yes O(22) Cl(2) O(25) 63(1) . . . yes O(22) Cl(2) O(26) 136(1) . . . yes O(22) Cl(2) O(27) 59(2) . . . yes O(23) Cl(2) O(24) 108.0(4) . . . yes O(23) Cl(2) O(25) 54(1) . . . yes O(23) Cl(2) O(26) 54(1) . . . yes O(23) Cl(2) O(27) 138(1) . . . yes O(24) Cl(2) O(25) 146(1) . . . yes O(24) Cl(2) O(26) 56(1) . . . yes O(24) Cl(2) O(27) 50(1) . . . yes O(25) Cl(2) O(26) 107(2) . . . yes O(25) Cl(2) O(27) 120(2) . . . yes O(26) Cl(2) O(27) 103(2) . . . yes O(31) Cl(3) O(32) 108.3(2) . . . yes O(31) Cl(3) O(33) 109.6(3) . . . yes O(31) Cl(3) O(34) 110.1(2) . . . yes O(32) Cl(3) O(33) 109.0(2) . . . yes O(32) Cl(3) O(34) 111.1(2) . . . yes O(33) Cl(3) O(34) 108.8(2) . . . yes Co(1) S(1) C(4) 100.3(2) . . . yes Co(1) S(1) C(5) 109.7(1) . . . yes C(4) S(1) C(5) 104.7(2) . . . yes Co(1) S(2) C(10) 98.0(1) . . . yes Co(1) S(2) C(11) 110.2(1) . . . yes C(10) S(2) C(11) 104.4(2) . . . yes Co(1) S(3) C(14) 98.2(1) . . . yes Co(1) S(3) C(15) 109.6(1) . . . yes C(14) S(3) C(15) 104.2(2) . . . yes H(32) O(2) H(33) 107(5) . . . no Cl(2) O(22) O(25) 59(1) . . . yes Cl(2) O(22) O(27) 56(1) . . . yes O(25) O(22) O(27) 113(2) . . . yes Cl(2) O(23) O(25) 64(1) . . . yes Cl(2) O(23) O(26) 58(2) . . . yes O(25) O(23) O(26) 120(2) . . . yes Cl(2) O(24) O(26) 58(1) . . . yes Cl(2) O(24) O(27) 61(2) . . . yes O(26) O(24) O(27) 114(2) . . . yes Cl(2) O(25) O(22) 59(1) . . . yes Cl(2) O(25) O(23) 62(1) . . . yes O(22) O(25) O(23) 113(2) . . . yes Cl(2) O(26) O(23) 67(2) . . . yes Cl(2) O(26) O(24) 67(2) . . . yes O(23) O(26) O(24) 130(3) . . . yes Cl(2) O(27) O(22) 64(2) . . . yes Cl(2) O(27) O(24) 69(2) . . . yes O(22) O(27) O(24) 128(3) . . . yes Co(1) N(1) C(2) 120.5(3) . . . yes Co(1) N(1) C(3) 117.5(2) . . . yes C(2) N(1) C(3) 121.8(3) . . . yes Co(1) N(2) C(8) 115.2(2) . . . yes Co(1) N(2) C(9) 111.1(2) . . . yes Co(1) N(2) H(1) 111(2) . . . no C(8) N(2) C(9) 112.2(3) . . . yes C(8) N(2) H(1) 104(2) . . . no C(9) N(2) H(1) 103(2) . . . no Co(1) N(3) C(12) 115.7(2) . . . yes Co(1) N(3) C(13) 110.6(2) . . . yes Co(1) N(3) H(2) 105(2) . . . no C(12) N(3) C(13) 110.2(3) . . . yes C(12) N(3) H(2) 109(2) . . . no C(13) N(3) H(2) 105(2) . . . no C(16) N(4) C(17) 127.7(4) . . . yes C(16) N(4) H(3) 114(2) . . . no C(17) N(4) H(3) 117(2) . . . no C(2) N(5) C(17) 128.2(4) . . . yes C(2) N(5) H(4) 121(4) . . . no C(17) N(5) H(4) 111(4) . . . no C(2) C(1) C(8) 109.3(3) . . . yes C(2) C(1) C(12) 112.1(3) . . . yes C(2) C(1) C(16) 114.0(3) . . . yes C(8) C(1) C(12) 109.3(3) . . . yes C(8) C(1) C(16) 105.6(3) . . . yes C(12) C(1) C(16) 106.3(3) . . . yes N(1) C(2) N(5) 123.9(4) . . . yes N(1) C(2) C(1) 117.7(3) . . . yes N(5) C(2) C(1) 118.4(3) . . . yes N(1) C(3) C(4) 109.2(3) . . . yes N(1) C(3) H(5) 111(2) . . . no N(1) C(3) H(6) 105(2) . . . no C(4) C(3) H(5) 106(2) . . . no C(4) C(3) H(6) 117(2) . . . no H(5) C(3) H(6) 108(3) . . . no S(1) C(4) C(3) 112.1(3) . . . yes S(1) C(4) H(7) 97(2) . . . no S(1) C(4) H(8) 107(2) . . . no C(3) C(4) H(7) 117(3) . . . no C(3) C(4) H(8) 113(2) . . . no H(7) C(4) H(8) 109(3) . . . no S(1) C(5) C(6) 116.4(3) . . . yes S(1) C(5) H(9) 110(2) . . . no S(1) C(5) H(10) 104(2) . . . no C(6) C(5) H(9) 107(2) . . . no C(6) C(5) H(10) 110(2) . . . no H(9) C(5) H(10) 109(3) . . . no C(5) C(6) C(7) 106.6(3) . . . yes C(5) C(6) C(11) 110.8(3) . . . yes C(5) C(6) C(15) 112.9(3) . . . yes C(7) C(6) C(11) 107.7(3) . . . yes C(7) C(6) C(15) 106.7(3) . . . yes C(11) C(6) C(15) 111.8(3) . . . yes C(6) C(7) H(11) 120(2) . . . no C(6) C(7) H(12) 110(3) . . . no C(6) C(7) H(13) 113(3) . . . no H(11) C(7) H(12) 104(3) . . . no H(11) C(7) H(13) 103(3) . . . no H(12) C(7) H(13) 106(3) . . . no N(2) C(8) C(1) 114.0(3) . . . yes N(2) C(8) H(14) 108(2) . . . no N(2) C(8) H(15) 107(2) . . . no C(1) C(8) H(14) 109(2) . . . no C(1) C(8) H(15) 110(2) . . . no H(14) C(8) H(15) 108(3) . . . no N(2) C(9) C(10) 109.3(3) . . . yes N(2) C(9) H(16) 109(2) . . . no N(2) C(9) H(17) 103(2) . . . no C(10) C(9) H(16) 112(2) . . . no C(10) C(9) H(17) 113(2) . . . no H(16) C(9) H(17) 111(3) . . . no S(2) C(10) C(9) 105.7(3) . . . yes S(2) C(10) H(18) 109(2) . . . no S(2) C(10) H(19) 114(2) . . . no C(9) C(10) H(18) 112(2) . . . no C(9) C(10) H(19) 106(2) . . . no H(18) C(10) H(19) 110(3) . . . no S(2) C(11) C(6) 114.2(3) . . . yes S(2) C(11) H(20) 108(2) . . . no S(2) C(11) H(21) 105(2) . . . no C(6) C(11) H(20) 109(2) . . . no C(6) C(11) H(21) 109(2) . . . no H(20) C(11) H(21) 112(3) . . . no N(3) C(12) C(1) 113.1(3) . . . yes N(3) C(12) H(22) 109(2) . . . no N(3) C(12) H(23) 109(2) . . . no C(1) C(12) H(22) 110(2) . . . no C(1) C(12) H(23) 110(2) . . . no H(22) C(12) H(23) 105(3) . . . no N(3) C(13) C(14) 109.3(3) . . . yes N(3) C(13) H(24) 108(2) . . . no N(3) C(13) H(25) 108(2) . . . no C(14) C(13) H(24) 111(2) . . . no C(14) C(13) H(25) 115(2) . . . no H(24) C(13) H(25) 105(3) . . . no S(3) C(14) C(13) 105.4(3) . . . yes S(3) C(14) H(26) 109(2) . . . no S(3) C(14) H(27) 112(2) . . . no C(13) C(14) H(26) 114(2) . . . no C(13) C(14) H(27) 114(2) . . . no H(26) C(14) H(27) 101(3) . . . no S(3) C(15) C(6) 114.8(3) . . . yes S(3) C(15) H(28) 108(3) . . . no S(3) C(15) H(29) 108(2) . . . no C(6) C(15) H(28) 113(3) . . . no C(6) C(15) H(29) 108(2) . . . no H(28) C(15) H(29) 104(3) . . . no O(1) C(16) N(4) 122.6(4) . . . yes O(1) C(16) C(1) 119.8(3) . . . yes N(4) C(16) C(1) 117.6(3) . . . yes N(4) C(17) N(5) 109.5(4) . . . yes N(4) C(17) H(30) 102(3) . . . no N(4) C(17) H(31) 106(2) . . . no N(5) C(17) H(30) 117(3) . . . no N(5) C(17) H(31) 108(2) . . . no H(30) C(17) H(31) 114(3) . . . no #----------------------------------------------------------------------- loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag S(1) O(34) 3.478(3) . 4 no S(2) O(2) 3.269(4) . . no S(2) O(32) 3.290(4) . . no S(2) O(31) 3.508(4) . . no S(3) O(22) 3.162(5) . 2_545 no S(3) O(12) 3.431(4) . 2_545 no O(1) N(2) 2.991(4) . 2_655 no O(1) O(34) 3.043(4) . 3_665 no O(1) C(9) 3.124(5) . 2_655 no O(1) C(10) 3.419(5) . 2_655 no O(2) N(3) 2.940(4) . . no O(2) O(14) 3.070(5) . 4_564 no O(2) O(13) 3.105(5) . 4_564 no O(2) O(31) 3.146(5) . . no O(2) O(32) 3.227(5) . 3_665 no O(2) O(32) 3.424(5) . . no O(2) C(10) 3.554(6) . 3_665 no O(2) C(13) 3.561(6) . . no O(11) O(27) 3.24(3) . 2 no O(11) O(26) 3.35(3) . 1_565 no O(11) O(21) 3.373(6) . 1_565 no O(11) C(4) 3.404(6) . 1_565 no O(11) N(5) 3.410(6) . 2 no O(11) C(3) 3.431(6) . 1_565 no O(11) O(24) 3.50(1) . 2 no O(11) C(17) 3.595(7) . 2 no O(12) C(17) 3.031(6) . . no O(12) N(4) 3.290(5) . . no O(12) C(3) 3.558(6) . 2 no O(13) N(4) 2.892(4) . . no O(13) C(9) 3.448(5) . 2_655 no O(13) C(10) 3.497(5) . 2_655 no O(13) C(4) 3.542(6) . 1_565 no O(14) C(14) 3.126(5) . 4_565 no O(14) C(13) 3.148(5) . 4_565 no O(14) C(13) 3.326(5) . 2 no O(14) C(14) 3.524(6) . 2 no O(21) O(31) 3.033(4) . 4 no O(21) N(5) 3.095(5) . . no O(21) C(14) 3.407(5) . 4 no O(21) C(15) 3.495(6) . 4 no O(21) C(17) 3.525(6) . . no O(22) C(17) 3.341(7) . . no O(22) C(15) 3.397(7) . 2 no O(22) C(5) 3.443(6) . 2 no O(22) C(4) 3.520(8) . 2 no O(22) C(3) 3.582(8) . 2 no O(23) C(14) 3.222(6) . 4 no O(23) C(13) 3.466(7) . 2_545 no O(23) C(5) 3.516(6) . 2 no O(23) C(12) 3.521(8) . 2_545 no O(24) N(4) 3.181(8) . 2_545 no O(24) C(17) 3.288(9) . 2_545 no O(24) C(16) 3.599(9) . 2_545 no O(25) C(15) 3.16(3) . 4 no O(25) C(15) 3.20(3) . 2 no O(25) C(14) 3.24(3) . 4 no O(25) C(5) 3.51(3) . 2 no O(26) C(12) 3.15(3) . 2_545 no O(26) C(13) 3.52(3) . 2_545 no O(26) N(4) 3.56(4) . 2_545 no O(27) N(5) 3.13(3) . . no O(27) C(17) 3.16(3) . . no O(27) C(4) 3.19(3) . 2 no O(27) C(3) 3.50(3) . 2 no O(32) C(7) 3.435(6) . 3_655 no O(32) C(10) 3.553(6) . . no O(33) C(8) 3.380(5) . 4_554 no O(33) C(11) 3.418(5) . 3_655 no O(33) C(11) 3.490(5) . . no O(34) C(8) 3.209(5) . 4_554 no O(34) C(4) 3.224(6) . 4_554 no O(34) N(2) 3.260(4) . 4_554 no O(34) N(1) 3.385(4) . 4_554 no O(34) C(8) 3.542(5) . 3_665 no O(34) C(3) 3.598(5) . 4_554 no #----------------------------------------------------------------------- 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_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag Co(1) S(1) C(4) C(3) . . . . 2.8(3) no Co(1) S(1) C(5) C(6) . . . . 26.1(3) no Co(1) S(2) C(10) C(9) . . . . -39.1(3) no Co(1) S(2) C(11) C(6) . . . . 32.7(3) no Co(1) S(3) C(14) C(13) . . . . -41.3(3) no Co(1) S(3) C(15) C(6) . . . . 32.1(4) no Co(1) N(1) C(2) N(5) . . . . 164.5(3) no Co(1) N(1) C(2) C(1) . . . . -17.6(5) no Co(1) N(1) C(3) C(4) . . . . 46.6(4) no Co(1) N(2) C(8) C(1) . . . . -13.2(4) no Co(1) N(2) C(9) C(10) . . . . -47.8(4) no Co(1) N(3) C(12) C(1) . . . . -15.3(4) no Co(1) N(3) C(13) C(14) . . . . -48.1(4) no Cl(2) O(22) O(25) O(23) . . . . -31(1) no Cl(2) O(22) O(27) O(24) . . . . 27(3) no Cl(2) O(23) O(25) O(22) . . . . 30(1) no Cl(2) O(23) O(26) O(24) . . . . -24(2) no Cl(2) O(24) O(26) O(23) . . . . 25(2) no Cl(2) O(24) O(27) O(22) . . . . -26(2) no Cl(2) O(25) O(22) O(27) . . . . 15(2) no Cl(2) O(25) O(23) O(26) . . . . -15(2) no Cl(2) O(26) O(23) O(25) . . . . 16(2) no Cl(2) O(26) O(24) O(27) . . . . -23(2) no Cl(2) O(27) O(22) O(25) . . . . -16(2) no Cl(2) O(27) O(24) O(26) . . . . 23(2) no S(1) Co(1) S(2) C(10) . . . . -79.9(2) no S(1) Co(1) S(2) C(11) . . . . 28.7(2) no S(1) Co(1) S(3) C(14) . . . . -170.8(1) no S(1) Co(1) S(3) C(15) . . . . -62.5(2) no S(1) Co(1) N(1) C(2) . . . . 148.7(3) no S(1) Co(1) N(1) C(3) . . . . -37.0(3) no S(1) Co(1) N(2) C(8) . . . . -121.4(2) no S(1) Co(1) N(2) C(9) . . . . 109.5(2) no S(1) Co(1) N(3) C(12) . . . . 83(1) no S(1) Co(1) N(3) C(13) . . . . -43(1) no S(1) C(4) C(3) N(1) . . . . -27.5(4) no S(1) C(5) C(6) C(7) . . . . 164.1(3) no S(1) C(5) C(6) C(11) . . . . 47.2(4) no S(1) C(5) C(6) C(15) . . . . -79.1(4) no S(2) Co(1) S(1) C(4) . . . . -166.0(1) no S(2) Co(1) S(1) C(5) . . . . -56.2(1) no S(2) Co(1) S(3) C(14) . . . . -77.8(1) no S(2) Co(1) S(3) C(15) . . . . 30.4(2) no S(2) Co(1) N(1) C(2) . . . . 108(2) no S(2) Co(1) N(1) C(3) . . . . -78(2) no S(2) Co(1) N(2) C(8) . . . . 145.7(2) no S(2) Co(1) N(2) C(9) . . . . 16.7(2) no S(2) Co(1) N(3) C(12) . . . . -127.6(2) no S(2) Co(1) N(3) C(13) . . . . 106.2(2) no S(2) C(10) C(9) N(2) . . . . 57.7(4) no S(2) C(11) C(6) C(5) . . . . -83.8(4) no S(2) C(11) C(6) C(7) . . . . 160.0(3) no S(2) C(11) C(6) C(15) . . . . 43.1(4) no S(3) Co(1) S(1) C(4) . . . . -75.4(1) no S(3) Co(1) S(1) C(5) . . . . 34.4(1) no S(3) Co(1) S(2) C(10) . . . . -170.0(2) no S(3) Co(1) S(2) C(11) . . . . -61.3(2) no S(3) Co(1) N(1) C(2) . . . . -121.4(3) no S(3) Co(1) N(1) C(3) . . . . 52.9(3) no S(3) Co(1) N(2) C(8) . . . . 79(2) no S(3) Co(1) N(2) C(9) . . . . -50(2) no S(3) Co(1) N(3) C(12) . . . . 141.8(2) no S(3) Co(1) N(3) C(13) . . . . 15.7(2) no S(3) C(14) C(13) N(3) . . . . 59.8(4) no S(3) C(15) C(6) C(5) . . . . 42.8(5) no S(3) C(15) C(6) C(7) . . . . 159.6(3) no S(3) C(15) C(6) C(11) . . . . -83.0(4) no O(1) C(16) N(4) C(17) . . . . 175.6(5) no O(1) C(16) C(1) C(2) . . . . 168.1(4) no O(1) C(16) C(1) C(8) . . . . 48.2(5) no O(1) C(16) C(1) C(12) . . . . -67.9(5) no O(21) Cl(2) O(22) O(25) . . . . -94(1) no O(21) Cl(2) O(22) O(27) . . . . 103(2) no O(21) Cl(2) O(23) O(25) . . . . 92(1) no O(21) Cl(2) O(23) O(26) . . . . -104(2) no O(21) Cl(2) O(24) O(26) . . . . 104(2) no O(21) Cl(2) O(24) O(27) . . . . -101(2) no O(21) Cl(2) O(25) O(22) . . . . 106.9(6) no O(21) Cl(2) O(25) O(23) . . . . -106.1(8) no O(21) Cl(2) O(26) O(23) . . . . 100(1) no O(21) Cl(2) O(26) O(24) . . . . -101(1) no O(21) Cl(2) O(27) O(22) . . . . -102(1) no O(21) Cl(2) O(27) O(24) . . . . 100(1) no O(22) Cl(2) O(23) O(25) . . . . -31(1) no O(22) Cl(2) O(23) O(26) . . . . 133(2) no O(22) Cl(2) O(24) O(26) . . . . -135(2) no O(22) Cl(2) O(24) O(27) . . . . 20(2) no O(22) Cl(2) O(25) O(23) . . . . 147(1) no O(22) Cl(2) O(26) O(23) . . . . -81(2) no O(22) Cl(2) O(26) O(24) . . . . 78(2) no O(22) Cl(2) O(27) O(24) . . . . -157(2) no O(22) O(25) Cl(2) O(23) . . . . -147(1) no O(22) O(25) Cl(2) O(24) . . . . -79(2) no O(22) O(25) Cl(2) O(26) . . . . -134(2) no O(22) O(25) Cl(2) O(27) . . . . -17(2) no O(22) O(25) O(23) O(26) . . . . 15(3) no O(22) O(27) Cl(2) O(23) . . . . 86(2) no O(22) O(27) Cl(2) O(24) . . . . 157(2) no O(22) O(27) Cl(2) O(25) . . . . 17(2) no O(22) O(27) Cl(2) O(26) . . . . 136(2) no O(22) O(27) O(24) O(26) . . . . -4(4) no O(23) Cl(2) O(22) O(25) . . . . 28(1) no O(23) Cl(2) O(22) O(27) . . . . -135(2) no O(23) Cl(2) O(24) O(26) . . . . -17(2) no O(23) Cl(2) O(24) O(27) . . . . 138(2) no O(23) Cl(2) O(26) O(24) . . . . 160(2) no O(23) Cl(2) O(27) O(24) . . . . -71(3) no O(23) O(25) Cl(2) O(24) . . . . 68(2) no O(23) O(25) Cl(2) O(26) . . . . 13(2) no O(23) O(25) Cl(2) O(27) . . . . 130(2) no O(23) O(25) O(22) O(27) . . . . -16(3) no O(23) O(26) Cl(2) O(24) . . . . -160(2) no O(23) O(26) Cl(2) O(25) . . . . -13(2) no O(23) O(26) Cl(2) O(27) . . . . -140(2) no O(23) O(26) O(24) O(27) . . . . 1(4) no O(24) Cl(2) O(22) O(25) . . . . 145(1) no O(24) Cl(2) O(22) O(27) . . . . -18(2) no O(24) Cl(2) O(23) O(25) . . . . -147(1) no O(24) Cl(2) O(23) O(26) . . . . 18(2) no O(24) O(26) Cl(2) O(25) . . . . 147(1) no O(24) O(26) Cl(2) O(27) . . . . 19(2) no O(24) O(26) O(23) O(25) . . . . -8(4) no O(24) O(27) Cl(2) O(25) . . . . -140(2) no O(24) O(27) Cl(2) O(26) . . . . -21(2) no O(24) O(27) O(22) O(25) . . . . 11(4) no O(25) Cl(2) O(22) O(27) . . . . -163(2) no O(25) Cl(2) O(23) O(26) . . . . 164(2) no O(25) Cl(2) O(24) O(26) . . . . -69(3) no O(25) Cl(2) O(24) O(27) . . . . 86(3) no O(25) O(22) Cl(2) O(26) . . . . 87(2) no O(25) O(22) Cl(2) O(27) . . . . 163(2) no O(25) O(23) Cl(2) O(26) . . . . -164(2) no O(25) O(23) Cl(2) O(27) . . . . -97(3) no O(26) Cl(2) O(22) O(27) . . . . -76(3) no O(26) Cl(2) O(24) O(27) . . . . 155(3) no O(26) O(23) Cl(2) O(27) . . . . 68(3) no O(26) O(24) Cl(2) O(27) . . . . -155(3) no N(1) Co(1) S(1) C(4) . . . . 16.0(2) no N(1) Co(1) S(1) C(5) . . . . 125.8(2) no N(1) Co(1) S(2) C(10) . . . . -39(2) no N(1) Co(1) S(2) C(11) . . . . 70(2) no N(1) Co(1) S(3) C(14) . . . . 104.5(2) no N(1) Co(1) S(3) C(15) . . . . -147.2(2) no N(1) Co(1) N(2) C(8) . . . . -36.7(3) no N(1) Co(1) N(2) C(9) . . . . -165.7(3) no N(1) Co(1) N(3) C(12) . . . . 50.5(3) no N(1) Co(1) N(3) C(13) . . . . -75.6(2) no N(1) C(2) N(5) C(17) . . . . -173.8(5) no N(1) C(2) C(1) C(8) . . . . -50.6(4) no N(1) C(2) C(1) C(12) . . . . 70.7(4) no N(1) C(2) C(1) C(16) . . . . -168.5(3) no N(2) Co(1) S(1) C(4) . . . . 105.4(2) no N(2) Co(1) S(1) C(5) . . . . -144.8(2) no N(2) Co(1) S(2) C(10) . . . . 12.2(2) no N(2) Co(1) S(2) C(11) . . . . 120.8(2) no N(2) Co(1) S(3) C(14) . . . . -11(2) no N(2) Co(1) S(3) C(15) . . . . 97(2) no N(2) Co(1) N(1) C(2) . . . . 56.5(3) no N(2) Co(1) N(1) C(3) . . . . -129.3(3) no N(2) Co(1) N(3) C(12) . . . . -39.2(3) no N(2) Co(1) N(3) C(13) . . . . -165.3(2) no N(2) C(8) C(1) C(2) . . . . 65.6(4) no N(2) C(8) C(1) C(12) . . . . -57.4(4) no N(2) C(8) C(1) C(16) . . . . -171.4(3) no N(3) Co(1) S(1) C(4) . . . . -17(1) no N(3) Co(1) S(1) C(5) . . . . 93(1) no N(3) Co(1) S(2) C(10) . . . . 102.7(2) no N(3) Co(1) S(2) C(11) . . . . -148.7(2) no N(3) Co(1) S(3) C(14) . . . . 13.6(2) no N(3) Co(1) S(3) C(15) . . . . 121.9(2) no N(3) Co(1) N(1) C(2) . . . . -34.1(3) no N(3) Co(1) N(1) C(3) . . . . 140.2(3) no N(3) Co(1) N(2) C(8) . . . . 54.2(3) no N(3) Co(1) N(2) C(9) . . . . -74.8(3) no N(3) C(12) C(1) C(2) . . . . -46.9(4) no N(3) C(12) C(1) C(8) . . . . 74.4(4) no N(3) C(12) C(1) C(16) . . . . -172.0(3) no N(4) C(16) C(1) C(2) . . . . -10.4(5) no N(4) C(16) C(1) C(8) . . . . -130.4(4) no N(4) C(16) C(1) C(12) . . . . 113.5(4) no N(4) C(17) N(5) C(2) . . . . -22.7(8) no N(5) C(2) N(1) C(3) . . . . -9.5(6) no N(5) C(2) C(1) C(8) . . . . 127.4(4) no N(5) C(2) C(1) C(12) . . . . -111.2(4) no N(5) C(2) C(1) C(16) . . . . 9.5(5) no N(5) C(17) N(4) C(16) . . . . 21.3(7) no C(1) C(2) N(1) C(3) . . . . 168.4(3) no C(1) C(2) N(5) C(17) . . . . 8.3(7) no C(1) C(8) N(2) C(9) . . . . 115.3(3) no C(1) C(12) N(3) C(13) . . . . 111.1(3) no C(1) C(16) N(4) C(17) . . . . -5.9(7) no C(2) N(1) C(3) C(4) . . . . -139.2(4) no C(3) C(4) S(1) C(5) . . . . -110.9(3) no C(4) S(1) C(5) C(6) . . . . 133.0(3) no C(6) C(11) S(2) C(10) . . . . 137.1(3) no C(6) C(15) S(3) C(14) . . . . 136.4(3) no C(8) N(2) C(9) C(10) . . . . -178.4(3) no C(9) C(10) S(2) C(11) . . . . -152.5(3) no C(12) N(3) C(13) C(14) . . . . -177.2(3) no C(13) C(14) S(3) C(15) . . . . -154.0(3) no #----------------------------------------------------------------------- #===END