{\rtf1\ansi\ansicpg1252\deff0\deflang1033{\fonttbl{\f0\fmodern\fprq1\fcharset0 Courier New;}{\f1\fswiss\fcharset0 Arial;}} \viewkind4\uc1\pard\f0\fs20 JA028184O\par data_General \par _audit_creation_date 'Thu Aug 22 15:15:06 2002'\par _audit_creation_method 'by teXsan'\par _audit_update_record ?\par #------------------------------------------------------------------------------\par # PROCESSING SUMMARY (IUCr Office Use Only) \par _journal_date_recd_electronic ?\par _journal_date_from_coeditor ?\par _journal_date_accepted ?\par _journal_coeditor_code ?\par #------------------------------------------------------------------------------\par # SUBMISSION DETAILS \par _publ_contact_author_name ' ENTER NAME'\par _publ_contact_author_address\par ;\par ENTER ADDRESS\par ;\par _publ_contact_author_email ' ENTER EMAIL ADDRESS '\par _publ_contact_author_fax ' ENTER FAX NUMBER '\par _publ_contact_author_phone ' ENTER PHONE NUMBER '\par _publ_contact_letter\par ;\par ENTER TEXT OF LETTER\par ;\par _publ_requested_journal ' ENTER JOURNAL NAME HERE'\par _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD'\par \par _publ_requested_coeditor_name ?\par #------------------------------------------------------------------------------\par # TITLE AND AUTHOR LIST \par \par _publ_section_title\par ;\par ENTER SECTION TITLE\par ;\par \par _publ_section_title_footnote\par ;\par ENTER FOOTNOTE TO TITLE OF PAPER\par ;\par loop_\par _publ_author_name\par _publ_author_footnote\par _publ_author_address\par ' FIRST AUTHORS NAME '\par ;\par FIRST AUTHORS FOOTNOTES\par ;\par ;\par FIRST AUTHORS ADDRESS\par ;\par _publ_section_synopsis\par ;\par ENTER SYNOPSIS\par ;\par #------------------------------------------------------------------------------\par # TEXT \par \par _publ_section_abstract\par ;\par ENTER ABSTRACT\par ;\par \par _publ_section_comment\par ;\par ENTER TEXT\par ;\par \par _publ_section_acknowledgements\par ;\par ENTER ACKNOWLEDGEMENTS\par ;\par \par _publ_section_references\par ;\par ENTER OTHER REFERENCES\par Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. \par Single Crystal Structure Analysis Software. Version 1.10.\par MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA.\par Rigaku, 3-9-12 Akishima, Tokyo, Japan.\par ;\par \par _publ_section_figure_captions\par ;\par ENTER FIGURE CAPTIONS\par ;\par \par _publ_section_exptl_prep\par ;\par ENTER COMPOUND PREPARATION DETAILS\par ;\par \par _publ_section_exptl_refinement\par ;\par ENTER SPECIAL DETAILS OF THE REFINEMENT\par ;\par #------------------------------------------------------------------------------\par data_011210RM\par #------------------------------------------------------------------------------\par # CHEMICAL DATA \par _chemical_formula_sum 'C30 H40 Cl2 Cu N2 O12 '\par _chemical_formula_moiety '?'\par _chemical_formula_weight 755.10\par _chemical_melting_point ?\par #------------------------------------------------------------------------------\par # CRYSTAL DATA \par _symmetry_cell_setting orthorhombic\par _symmetry_space_group_name_H-M 'P 21 21 21 '\par _symmetry_Int_Tables_number 19\par loop_\par _symmetry_equiv_pos_as_xyz\par x,y,z\par 1/2-x,-y,1/2+z\par 1/2+x,1/2-y,-z\par -x,1/2+y,1/2-z\par _cell_length_a 14.2003(3)\par _cell_length_b 28.1196(7)\par _cell_length_c 9.3281(2)\par _cell_angle_alpha 90\par _cell_angle_beta 90\par _cell_angle_gamma 90\par _cell_volume 3724.8(2)\par _cell_formula_units_Z 4\par _cell_measurement_reflns_used 44730\par _cell_measurement_theta_min 2.3\par _cell_measurement_theta_max 27.5\par _cell_measurement_temperature 296.2\par #------------------------------------------------------------------------------\par _exptl_crystal_description 'block'\par _exptl_crystal_colour 'blue'\par _exptl_crystal_size_max 1.000\par _exptl_crystal_size_mid 0.500\par _exptl_crystal_size_min 0.500\par _exptl_crystal_size_rad ?\par _exptl_crystal_density_diffrn 1.346\par _exptl_crystal_density_meas ?\par _exptl_crystal_density_method 'not measured'\par _exptl_absorpt_coefficient_mu 0.787\par _exptl_absorpt_correction_type multi-scan\par _exptl_absorpt_process_details '(Higashi, 1995)'\par _exptl_absorpt_correction_T_min 0.107\par _exptl_absorpt_correction_T_max 0.675\par #------------------------------------------------------------------------------\par # EXPERIMENTAL DATA \par _diffrn_radiation_type 'Mo K\\a'\par _diffrn_radiation_wavelength 0.7107\par _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate'\par _diffrn_measurement_method \\w\par _diffrn_detector_area_resol_mean ?\par _diffrn_reflns_number 17476\par _diffrn_reflns_av_R_equivalents 0.041\par _diffrn_reflns_theta_max 27.48\par _diffrn_measured_fraction_theta_max 0.9944\par _diffrn_reflns_theta_full 27.48\par _diffrn_measured_fraction_theta_full 0.9944\par _diffrn_reflns_limit_h_min -18\par _diffrn_reflns_limit_h_max 18\par _diffrn_reflns_limit_k_min -36\par _diffrn_reflns_limit_k_max 36\par _diffrn_reflns_limit_l_min -12\par _diffrn_reflns_limit_l_max 12\par #------------------------------------------------------------------------------\par # REFINEMENT DATA \par _refine_special_details\par ;\par Refinement using reflections with F^2^ > -10.0 sigma(F^2^). The weighted \par R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are \par based on F. The threshold expression of F^2^ > 2.0 sigma(F^2^) is used only \par for calculating R-factor (gt).\par ;\par _reflns_number_total 4758\par _reflns_number_gt 2592\par _reflns_threshold_expression F^2^>2.0\\s(F^2^)\par _refine_ls_structure_factor_coef Fsqd\par _refine_ls_R_factor_gt 0.0866\par _refine_ls_wR_factor_ref 0.2315\par _refine_ls_hydrogen_treatment noref\par _refine_ls_number_reflns 4754\par _refine_ls_number_parameters 425\par _refine_ls_goodness_of_fit_ref 1.178\par _refine_ls_weighting_scheme calc\par _refine_ls_weighting_details\par 'w = 1/[\\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'\par _refine_ls_shift/su_max 0.0159\par _refine_diff_density_max 1.22\par _refine_diff_density_min -0.48\par _refine_ls_extinction_method none\par _refine_ls_extinction_coef ?\par _refine_ls_abs_structure_details ?\par _refine_ls_abs_structure_Flack 0.23(4)\par loop_\par _atom_type_symbol\par _atom_type_description\par _atom_type_scat_dispersion_real\par _atom_type_scat_dispersion_imag\par _atom_type_scat_source\par 'C' 'C' 0.003 0.002 \par ;International Tables for Crystallography\par (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)\par ;\par 'H' 'H' 0.000 0.000 \par ;International Tables for Crystallography\par (1992, Vol. C, Table 6.1.1.2)\par ;\par 'N' 'N' 0.006 0.003 \par ;International Tables for Crystallography\par (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)\par ;\par 'O' 'O' 0.011 0.006 \par ;International Tables for Crystallography\par (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)\par ;\par 'Cu' 'Cu' 0.320 1.265 \par ;International Tables for Crystallography\par (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)\par ;\par 'Cl' 'Cl' 0.148 0.159 \par ;International Tables for Crystallography\par (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)\par ;\par #------------------------------------------------------------------------------\par # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS \par loop_\par _atom_site_label\par _atom_site_type_symbol\par _atom_site_fract_x\par _atom_site_fract_y\par _atom_site_fract_z\par _atom_site_U_iso_or_equiv\par _atom_site_adp_type\par _atom_site_occupancy\par _atom_site_calc_flag\par _atom_site_refinement_flags\par _atom_site_disorder_assembly\par _atom_site_disorder_group\par Cu(1) Cu 0.32363(8) 0.05732(4) 0.1995(1) 0.0485(3) Uani 1.00 d . . .\par Cl(1) Cl 0.4523(2) 0.01332(10) 0.5104(3) 0.0634(7) Uani 1.00 d . . .\par Cl(2) Cl 0.2586(2) 0.11678(9) -0.1237(3) 0.0706(8) Uani 1.00 d . . .\par O(1) O 0.1958(5) 0.0782(2) 0.2698(8) 0.062(2) Uani 1.00 d . . .\par O(2) O 0.2702(5) -0.0080(2) 0.1963(7) 0.060(2) Uani 1.00 d . . .\par O(3) O 0.3650(6) 0.3297(3) 1.008(1) 0.108(3) Uani 1.00 d . . .\par O(4) O 0.4791(4) -0.1530(2) -0.3193(7) 0.045(2) Uani 1.00 d . . .\par O(5) O 0.3615(5) 0.0288(3) 0.4655(7) 0.071(2) Uani 1.00 d . . .\par O(6) O 0.4441(7) -0.0185(3) 0.6266(9) 0.099(3) Uani 1.00 d . . .\par O(7) O 0.5057(10) 0.0528(4) 0.549(2) 0.189(6) Uani 1.00 d . . .\par O(8) O 0.4975(9) -0.0092(4) 0.3933(9) 0.145(4) Uani 1.00 d . . .\par O(9) O 0.2960(9) 0.1509(2) -0.031(1) 0.130(4) Uani 1.00 d . . .\par O(10) O 0.2598(7) 0.0710(2) -0.0536(8) 0.084(3) Uani 1.00 d . . .\par O(11) O 0.1760(7) 0.1274(3) -0.188(1) 0.142(4) Uani 1.00 d . . .\par O(12) O 0.329(1) 0.1132(5) -0.237(1) 0.176(6) Uani 1.00 d . . .\par N(1) N 0.4425(5) 0.0365(2) 0.1064(8) 0.043(2) Uani 1.00 d . . .\par N(2) N 0.3914(6) 0.1202(3) 0.2303(7) 0.051(2) Uani 1.00 d . . .\par C(1) C 0.4978(7) 0.0809(3) 0.0705(9) 0.048(2) Uani 1.00 d . . .\par C(2) C 0.5952(7) 0.0701(3) 0.020(1) 0.054(2) Uani 1.00 d . . .\par C(3) C 0.6620(9) 0.0468(4) 0.111(1) 0.075(3) Uani 1.00 d . . .\par C(4) C 0.751(1) 0.0357(5) 0.063(2) 0.095(4) Uani 1.00 d . . .\par C(5) C 0.783(1) 0.0462(5) -0.074(2) 0.108(5) Uani 1.00 d . . .\par C(6) C 0.713(1) 0.0700(5) -0.165(1) 0.095(4) Uani 1.00 d . . .\par C(7) C 0.618(1) 0.0818(4) -0.116(1) 0.078(3) Uani 1.00 d . . .\par C(8) C 0.4900(6) 0.1131(3) 0.201(1) 0.049(2) Uani 1.00 d . . .\par C(9) C 0.5412(7) 0.1599(3) 0.179(1) 0.060(3) Uani 1.00 d . . .\par C(10) C 0.615(1) 0.1729(4) 0.262(1) 0.097(4) Uani 1.00 d . . .\par C(11) C 0.656(1) 0.2164(5) 0.248(2) 0.139(7) Uani 1.00 d . . .\par C(12) C 0.628(2) 0.2472(5) 0.132(2) 0.138(7) Uani 1.00 d . . .\par C(13) C 0.550(2) 0.2341(5) 0.056(2) 0.125(6) Uani 1.00 d . . .\par C(14) C 0.5120(9) 0.1915(3) 0.071(1) 0.073(3) Uani 1.00 d . . .\par C(15) C 0.4349(7) 0.0028(3) -0.0201(9) 0.047(2) Uani 1.00 d . . .\par C(16) C 0.4989(7) -0.0413(3) -0.005(1) 0.052(2) Uani 1.00 d . . .\par C(17) C 0.4766(9) -0.0742(3) 0.097(1) 0.074(3) Uani 1.00 d . . .\par C(18) C 0.5287(10) -0.1181(4) 0.115(1) 0.087(4) Uani 1.00 d . . .\par C(19) C 0.603(1) -0.1212(4) 0.034(1) 0.092(4) Uani 1.00 d . . .\par C(20) C 0.629(1) -0.0861(4) -0.068(1) 0.092(4) Uani 1.00 d . . .\par C(21) C 0.5776(8) -0.0470(4) -0.085(1) 0.065(3) Uani 1.00 d . . .\par C(22) C 0.665(1) -0.1679(5) 0.056(3) 0.138(7) Uani 1.00 d . . .\par C(23) C 0.3756(9) 0.1451(4) 0.372(1) 0.068(3) Uani 1.00 d . . .\par C(24) C 0.2878(9) 0.1781(3) 0.368(1) 0.065(3) Uani 1.00 d . . .\par C(25) C 0.210(1) 0.1737(5) 0.465(1) 0.095(4) Uani 1.00 d . . .\par C(26) C 0.134(1) 0.2071(5) 0.465(2) 0.104(5) Uani 1.00 d . . .\par C(27) C 0.130(1) 0.2414(5) 0.371(2) 0.097(4) Uani 1.00 d . . .\par C(28) C 0.2001(9) 0.2458(4) 0.275(1) 0.080(4) Uani 1.00 d . . .\par C(29) C 0.2799(8) 0.2157(3) 0.271(1) 0.065(3) Uani 1.00 d . . .\par C(30) C 0.047(1) 0.2728(7) 0.377(3) 0.173(9) Uani 1.00 d . . .\par H(1) H 0.5175 0.0973 0.2809 0.0591 Uiso 1.00 calc . . .\par H(2) H 0.6376 0.1511 0.3317 0.1140 Uiso 1.00 calc . . .\par H(3) H 0.7027 0.2262 0.3151 0.1646 Uiso 1.00 calc . . .\par H(4) H 0.6626 0.2753 0.1101 0.1620 Uiso 1.00 calc . . .\par H(5) H 0.5230 0.2563 -0.0088 0.1486 Uiso 1.00 calc . . .\par H(6) H 0.4632 0.1819 0.0069 0.0875 Uiso 1.00 calc . . .\par H(7) H 0.3613 0.1442 0.1636 0.0944 Uiso 1.00 calc . . .\par H(8) H 0.4297 0.1640 0.3932 0.0822 Uiso 1.00 calc . . .\par H(9) H 0.3674 0.1221 0.4447 0.0822 Uiso 1.00 calc . . .\par H(10) H 0.2093 0.1481 0.5314 0.1127 Uiso 1.00 calc . . .\par H(11) H 0.0846 0.2039 0.5339 0.1241 Uiso 1.00 calc . . .\par H(12) H 0.1953 0.2705 0.2055 0.0966 Uiso 1.00 calc . . .\par H(13) H 0.3285 0.2211 0.2030 0.0784 Uiso 1.00 calc . . .\par H(14) H -0.0093 0.2548 0.3607 0.2103 Uiso 1.00 calc . . .\par H(15) H 0.0429 0.2879 0.4675 0.2103 Uiso 1.00 calc . . .\par H(16) H 0.0515 0.2966 0.3038 0.2103 Uiso 1.00 calc . . .\par H(17) H 0.4662 0.0963 -0.0062 0.0576 Uiso 1.00 calc . . .\par H(18) H 0.6442 0.0387 0.2064 0.0908 Uiso 1.00 calc . . .\par H(19) H 0.7933 0.0202 0.1268 0.1132 Uiso 1.00 calc . . .\par H(20) H 0.8448 0.0391 -0.1073 0.1280 Uiso 1.00 calc . . .\par H(21) H 0.7294 0.0782 -0.2606 0.1133 Uiso 1.00 calc . . .\par H(22) H 0.5739 0.0967 -0.1779 0.0934 Uiso 1.00 calc . . .\par H(23) H 0.4773 0.0272 0.1694 0.0944 Uiso 1.00 calc . . .\par H(24) H 0.4525 0.0194 -0.1045 0.0567 Uiso 1.00 calc . . .\par H(25) H 0.3715 -0.0076 -0.0280 0.0567 Uiso 1.00 calc . . .\par H(26) H 0.4244 -0.0682 0.1579 0.0884 Uiso 1.00 calc . . .\par H(27) H 0.5103 -0.1422 0.1807 0.1044 Uiso 1.00 calc . . .\par H(28) H 0.6831 -0.0906 -0.1255 0.1094 Uiso 1.00 calc . . .\par H(29) H 0.5957 -0.0235 -0.1523 0.0783 Uiso 1.00 calc . . .\par H(30) H 0.7169 -0.1673 -0.0065 0.1652 Uiso 1.00 calc . . .\par H(31) H 0.6856 -0.1693 0.1527 0.1652 Uiso 1.00 calc . . .\par H(32) H 0.6267 -0.1951 0.0362 0.1652 Uiso 1.00 calc . . .\par \par loop_\par _atom_site_aniso_label\par _atom_site_aniso_U_11\par _atom_site_aniso_U_22\par _atom_site_aniso_U_33\par _atom_site_aniso_U_12\par _atom_site_aniso_U_13\par _atom_site_aniso_U_23\par Cu(1) 0.0532(6) 0.0416(5) 0.0505(5) -0.0038(5) 0.0008(6) -0.0017(5) \par Cl(1) 0.061(1) 0.077(2) 0.052(1) 0.007(1) -0.002(1) 0.014(1) \par Cl(2) 0.101(2) 0.044(1) 0.066(1) 0.008(1) -0.035(1) 0.003(1) \par O(1) 0.059(3) 0.049(3) 0.078(4) 0.009(3) 0.011(3) -0.008(3) \par O(2) 0.075(5) 0.039(3) 0.066(4) -0.008(3) -0.018(4) 0.000(3) \par O(3) 0.068(5) 0.080(5) 0.175(9) -0.026(4) 0.083(6) -0.049(6) \par O(4) 0.059(4) 0.019(2) 0.056(3) 0.002(2) 0.023(3) -0.003(3) \par O(5) 0.072(4) 0.084(5) 0.057(4) 0.022(4) -0.022(4) 0.006(4) \par O(6) 0.094(6) 0.119(7) 0.082(5) -0.015(6) -0.002(5) 0.070(5) \par O(7) 0.22(1) 0.142(8) 0.20(1) -0.144(9) -0.12(1) 0.019(10) \par O(8) 0.19(1) 0.20(1) 0.054(4) 0.116(9) 0.047(6) 0.009(6) \par O(9) 0.22(1) 0.046(4) 0.124(7) -0.003(6) -0.122(8) -0.021(4) \par O(10) 0.141(8) 0.045(3) 0.067(4) 0.013(5) -0.034(5) 0.006(3) \par O(11) 0.127(8) 0.095(6) 0.20(1) 0.001(6) -0.130(9) 0.035(7) \par O(12) 0.21(1) 0.19(1) 0.128(9) 0.09(1) 0.119(9) 0.060(9) \par N(1) 0.048(3) 0.037(3) 0.045(4) 0.004(3) -0.011(3) -0.003(3) \par N(2) 0.063(4) 0.042(3) 0.046(4) -0.004(3) -0.013(3) -0.002(3) \par C(1) 0.056(5) 0.046(4) 0.042(4) -0.011(4) 0.004(4) 0.002(3) \par C(2) 0.057(5) 0.052(5) 0.055(4) -0.008(4) 0.005(4) -0.012(4) \par C(3) 0.080(6) 0.070(7) 0.077(7) 0.007(6) -0.022(5) 0.004(6) \par C(4) 0.078(7) 0.100(9) 0.107(8) 0.025(8) -0.034(6) -0.040(8) \par C(5) 0.092(9) 0.10(1) 0.134(10) -0.009(7) 0.035(8) -0.041(9) \par C(6) 0.106(8) 0.100(10) 0.080(8) -0.043(7) 0.046(6) -0.024(7) \par C(7) 0.109(8) 0.067(7) 0.057(5) -0.003(7) 0.020(6) 0.003(5) \par C(8) 0.061(4) 0.038(4) 0.049(4) -0.004(4) -0.009(5) -0.004(4) \par C(9) 0.068(6) 0.040(4) 0.073(6) -0.008(4) 0.013(4) 0.001(4) \par C(10) 0.11(1) 0.084(7) 0.093(9) -0.048(7) -0.046(7) 0.014(7) \par C(11) 0.19(2) 0.082(8) 0.15(1) -0.08(1) -0.01(1) -0.036(8) \par C(12) 0.20(2) 0.044(7) 0.17(2) -0.058(10) 0.05(1) -0.019(8) \par C(13) 0.18(2) 0.046(6) 0.15(1) -0.027(8) 0.07(1) 0.006(9) \par C(14) 0.085(8) 0.053(5) 0.082(7) 0.002(5) 0.010(6) 0.018(5) \par C(15) 0.055(5) 0.045(4) 0.042(4) 0.002(4) -0.012(4) -0.008(3) \par C(16) 0.062(5) 0.040(4) 0.055(5) 0.002(4) -0.004(4) -0.018(3) \par C(17) 0.096(9) 0.050(5) 0.076(7) 0.008(5) 0.033(7) 0.002(4) \par C(18) 0.100(9) 0.077(7) 0.084(8) 0.045(7) -0.007(6) 0.009(7) \par C(19) 0.12(1) 0.075(7) 0.079(8) 0.050(7) 0.008(6) -0.022(5) \par C(20) 0.11(1) 0.077(7) 0.093(9) 0.041(6) 0.021(8) -0.016(5) \par C(21) 0.069(6) 0.063(6) 0.062(6) -0.002(4) 0.016(5) -0.004(5) \par C(22) 0.09(1) 0.087(9) 0.23(2) 0.053(8) 0.04(1) 0.02(1) \par C(23) 0.098(8) 0.063(6) 0.043(4) 0.009(5) -0.003(6) -0.003(4) \par C(24) 0.096(6) 0.045(4) 0.054(5) -0.008(4) -0.004(4) -0.015(4) \par C(25) 0.13(1) 0.082(8) 0.072(8) -0.009(7) 0.048(7) -0.020(7) \par C(26) 0.12(1) 0.106(9) 0.084(9) 0.004(8) 0.027(9) -0.023(6) \par C(27) 0.12(1) 0.087(8) 0.083(8) 0.026(8) -0.005(7) -0.045(6) \par C(28) 0.099(8) 0.050(5) 0.091(8) 0.019(5) -0.030(6) -0.022(6) \par C(29) 0.087(7) 0.043(5) 0.066(6) -0.003(4) -0.003(6) -0.005(4) \par C(30) 0.09(1) 0.17(2) 0.25(2) 0.04(1) 0.07(1) -0.09(2) \par #------------------------------------------------------------------------------\par _computing_data_collection 'PROCESS-AUTO'\par _computing_cell_refinement 'PROCESS-AUTO'\par _computing_data_reduction 'teXsan Ver. 1.10'\par _computing_structure_solution SIR97\par _computing_structure_refinement 'teXsan Ver. 1.10'\par _computing_publication_material 'teXsan Ver. 1.10'\par _computing_molecular_graphics ?\par #------------------------------------------------------------------------------\par _geom_special_details\par ;\par ?\par ;\par loop_\par _geom_bond_atom_site_label_1\par _geom_bond_atom_site_label_2\par _geom_bond_distance\par _geom_bond_site_symmetry_1\par _geom_bond_site_symmetry_2\par _geom_bond_publ_flag\par Cu(1) O(2) 1.984(7) . . yes\par Cu(1) O(3) 2.023(8) . . yes\par Cu(1) N(3) 1.985(9) . . yes\par Cu(1) N(4) 2.039(8) . . yes\par Cl(1) O(7) 1.360(9) . . yes\par Cl(1) O(8) 1.422(8) . . yes\par Cl(1) O(9) 1.413(10) . . yes\par Cl(1) O(10) 1.405(8) . . yes\par Cl(2) O(4) 1.384(8) . . yes\par Cl(2) O(5) 1.357(9) . . yes\par Cl(2) O(6) 1.437(8) . . yes\par Cl(2) O(11) 1.45(1) . . yes\par N(3) C(4) 1.52(1) . . yes\par N(3) C(39) 1.51(1) . . yes\par N(4) C(3) 1.44(1) . . yes\par N(4) C(7) 1.50(1) . . yes\par C(3) C(4) 1.53(1) . . yes\par C(3) C(14) 1.49(1) . . yes\par C(4) C(10) 1.48(2) . . yes\par C(5) C(9) 1.38(2) . . yes\par C(5) C(18) 1.36(2) . . yes\par C(5) C(39) 1.54(1) . . yes\par C(6) C(7) 1.55(2) . . yes\par C(6) C(11) 1.42(2) . . yes\par C(6) C(27) 1.43(2) . . yes\par C(9) C(28) 1.44(2) . . yes\par C(10) C(15) 1.43(2) . . yes\par C(10) C(23) 1.37(2) . . yes\par C(11) C(31) 1.40(2) . . yes\par C(12) C(14) 1.35(2) . . yes\par C(12) C(48) 1.44(2) . . yes\par C(13) C(14) 1.42(2) . . yes\par C(13) C(30) 1.34(2) . . yes\par C(15) C(16) 1.39(2) . . yes\par C(16) C(46) 1.39(2) . . yes\par C(17) C(18) 1.36(2) . . yes\par C(17) C(29) 1.37(2) . . yes\par C(23) C(47) 1.46(2) . . yes\par C(24) C(31) 1.34(2) . . yes\par C(24) C(34) 1.28(2) . . yes\par C(24) C(44) 1.45(2) . . yes\par C(27) C(34) 1.50(2) . . yes\par C(28) C(29) 1.31(2) . . yes\par C(29) C(50) 1.59(2) . . yes\par C(30) C(49) 1.34(3) . . yes\par C(46) C(47) 1.51(3) . . yes\par C(48) C(49) 1.42(3) . . yes\par #------------------------------------------------------------------------------\par loop_\par _geom_angle_atom_site_label_1\par _geom_angle_atom_site_label_2\par _geom_angle_atom_site_label_3\par _geom_angle\par _geom_angle_site_symmetry_1\par _geom_angle_site_symmetry_2\par _geom_angle_site_symmetry_3\par _geom_angle_publ_flag\par O(2) Cu(1) O(3) 86.3(3) 1_555 1_555 1_555 yes\par O(2) Cu(1) N(3) 92.6(3) 1_555 1_555 1_555 yes\par O(2) Cu(1) N(4) 170.5(3) 1_555 1_555 1_555 yes\par O(3) Cu(1) N(3) 173.0(3) 1_555 1_555 1_555 yes\par O(3) Cu(1) N(4) 97.0(3) 1_555 1_555 1_555 yes\par N(3) Cu(1) N(4) 85.3(3) 1_555 1_555 1_555 yes\par O(7) Cl(1) O(8) 110.9(8) 1_555 1_555 1_555 yes\par O(7) Cl(1) O(9) 106(1) 1_555 1_555 1_555 yes\par O(7) Cl(1) O(10) 109.7(8) 1_555 1_555 1_555 yes\par O(8) Cl(1) O(9) 108.5(7) 1_555 1_555 1_555 yes\par O(8) Cl(1) O(10) 109.7(6) 1_555 1_555 1_555 yes\par O(9) Cl(1) O(10) 111.9(7) 1_555 1_555 1_555 yes\par O(4) Cl(2) O(5) 117.9(7) 1_555 1_555 1_555 yes\par O(4) Cl(2) O(6) 108.5(6) 1_555 1_555 1_555 yes\par O(4) Cl(2) O(11) 102.5(10) 1_555 1_555 1_555 yes\par O(5) Cl(2) O(6) 113.9(7) 1_555 1_555 1_555 yes\par O(5) Cl(2) O(11) 107.3(9) 1_555 1_555 1_555 yes\par O(6) Cl(2) O(11) 105.3(7) 1_555 1_555 1_555 yes\par Cu(1) N(3) C(4) 107.2(6) 1_555 1_555 1_555 yes\par Cu(1) N(3) C(39) 117.7(7) 1_555 1_555 1_555 yes\par Cu(1) N(3) H(32) 107.4(7) 1_555 1_555 1_555 no\par C(4) N(3) C(39) 112.0(8) 1_555 1_555 1_555 yes\par C(4) N(3) H(32) 95.8(8) 1_555 1_555 1_555 no\par C(39) N(3) H(32) 114.3(8) 1_555 1_555 1_555 no\par Cu(1) N(4) C(3) 108.4(6) 1_555 1_555 1_555 yes\par Cu(1) N(4) C(7) 116.6(7) 1_555 1_555 1_555 yes\par Cu(1) N(4) H(31) 107.0(6) 1_555 1_555 1_555 no\par C(3) N(4) C(7) 111.5(9) 1_555 1_555 1_555 yes\par C(3) N(4) H(31) 112.8(9) 1_555 1_555 1_555 no\par C(7) N(4) H(31) 100.3(7) 1_555 1_555 1_555 no\par N(4) C(3) C(4) 107.8(8) 1_555 1_555 1_555 yes\par N(4) C(3) C(14) 112.6(8) 1_555 1_555 1_555 yes\par N(4) C(3) H(19) 107.9(10) 1_555 1_555 1_555 no\par C(4) C(3) C(14) 111.6(9) 1_555 1_555 1_555 yes\par C(4) C(3) H(19) 108.7(8) 1_555 1_555 1_555 no\par C(14) C(3) H(19) 108.1(9) 1_555 1_555 1_555 no\par N(3) C(4) C(3) 106.1(7) 1_555 1_555 1_555 yes\par N(3) C(4) C(10) 112.8(9) 1_555 1_555 1_555 yes\par N(3) C(4) H(20) 105.7(9) 1_555 1_555 1_555 no\par C(3) C(4) C(10) 116.1(9) 1_555 1_555 1_555 yes\par C(3) C(4) H(20) 109.0(9) 1_555 1_555 1_555 no\par C(10) C(4) H(20) 106.6(9) 1_555 1_555 1_555 no\par C(9) C(5) C(18) 118(1) 1_555 1_555 1_555 yes\par C(9) C(5) C(39) 118(1) 1_555 1_555 1_555 yes\par C(18) C(5) C(39) 122(1) 1_555 1_555 1_555 yes\par C(7) C(6) C(11) 122(1) 1_555 1_555 1_555 yes\par C(7) C(6) C(27) 123(1) 1_555 1_555 1_555 yes\par C(11) C(6) C(27) 113(1) 1_555 1_555 1_555 yes\par N(4) C(7) C(6) 111.6(9) 1_555 1_555 1_555 yes\par N(4) C(7) H(21) 110.1(9) 1_555 1_555 1_555 no\par N(4) C(7) H(22) 109(1) 1_555 1_555 1_555 no\par C(6) C(7) H(21) 107(1) 1_555 1_555 1_555 no\par C(6) C(7) H(22) 107.3(10) 1_555 1_555 1_555 no\par H(21) C(7) H(22) 110(1) 1_555 1_555 1_555 no\par C(5) C(9) C(28) 123(1) 1_555 1_555 1_555 yes\par C(5) C(9) H(1) 119(1) 1_555 1_555 1_555 no\par C(28) C(9) H(1) 116(1) 1_555 1_555 1_555 no\par C(4) C(10) C(15) 121(1) 1_555 1_555 1_555 yes\par C(4) C(10) C(23) 117(1) 1_555 1_555 1_555 yes\par C(15) C(10) C(23) 120(1) 1_555 1_555 1_555 yes\par C(6) C(11) C(31) 120(1) 1_555 1_555 1_555 yes\par C(6) C(11) H(2) 120(1) 1_555 1_555 1_555 no\par C(31) C(11) H(2) 118(1) 1_555 1_555 1_555 no\par C(14) C(12) C(48) 118(1) 1_555 1_555 1_555 yes\par C(14) C(12) H(3) 119(1) 1_555 1_555 1_555 no\par C(48) C(12) H(3) 121(1) 1_555 1_555 1_555 no\par C(14) C(13) C(30) 122(1) 1_555 1_555 1_555 yes\par C(14) C(13) H(4) 119(1) 1_555 1_555 1_555 no\par C(30) C(13) H(4) 118(1) 1_555 1_555 1_555 no\par C(3) C(14) C(12) 121(1) 1_555 1_555 1_555 yes\par C(3) C(14) C(13) 120(1) 1_555 1_555 1_555 yes\par C(12) C(14) C(13) 117(1) 1_555 1_555 1_555 yes\par C(10) C(15) C(16) 122(1) 1_555 1_555 1_555 yes\par C(10) C(15) H(5) 119(1) 1_555 1_555 1_555 no\par C(16) C(15) H(5) 118(1) 1_555 1_555 1_555 no\par C(15) C(16) C(46) 123(1) 1_555 1_555 1_555 yes\par C(15) C(16) H(33) 118(1) 1_555 1_555 1_555 no\par C(46) C(16) H(33) 117(1) 1_555 1_555 1_555 no\par C(18) C(17) C(29) 122(1) 1_555 1_555 1_555 yes\par C(18) C(17) H(7) 118(1) 1_555 1_555 1_555 no\par C(29) C(17) H(7) 118(1) 1_555 1_555 1_555 no\par C(5) C(18) C(17) 117(1) 1_555 1_555 1_555 yes\par C(5) C(18) H(8) 122(1) 1_555 1_555 1_555 no\par C(17) C(18) H(8) 119(1) 1_555 1_555 1_555 no\par C(10) C(23) C(47) 116(1) 1_555 1_555 1_555 yes\par C(10) C(23) H(9) 123(1) 1_555 1_555 1_555 no\par C(47) C(23) H(9) 119(1) 1_555 1_555 1_555 no\par C(31) C(24) C(34) 119(1) 1_555 1_555 1_555 yes\par C(31) C(24) C(44) 127(1) 1_555 1_555 1_555 yes\par C(34) C(24) C(44) 113(1) 1_555 1_555 1_555 yes\par C(6) C(27) C(34) 119(1) 1_555 1_555 1_555 yes\par C(6) C(27) H(11) 118(1) 1_555 1_555 1_555 no\par C(34) C(27) H(11) 121(1) 1_555 1_555 1_555 no\par C(9) C(28) C(29) 113(1) 1_555 1_555 1_555 yes\par C(9) C(28) H(12) 124(1) 1_555 1_555 1_555 no\par C(29) C(28) H(12) 121(1) 1_555 1_555 1_555 no\par C(17) C(29) C(28) 123(1) 1_555 1_555 1_555 yes\par C(17) C(29) C(50) 121(1) 1_555 1_555 1_555 yes\par C(28) C(29) C(50) 115(1) 1_555 1_555 1_555 yes\par C(13) C(30) C(49) 122(2) 1_555 1_555 1_555 yes\par C(13) C(30) H(13) 124(2) 1_555 1_555 1_555 no\par C(49) C(30) H(13) 112(1) 1_555 1_555 1_555 no\par C(11) C(31) C(24) 124(1) 1_555 1_555 1_555 yes\par C(11) C(31) H(14) 116(1) 1_555 1_555 1_555 no\par C(24) C(31) H(14) 119(1) 1_555 1_555 1_555 no\par C(24) C(34) C(27) 121(1) 1_555 1_555 1_555 yes\par C(24) C(34) H(16) 122(1) 1_555 1_555 1_555 no\par C(27) C(34) H(16) 115(1) 1_555 1_555 1_555 no\par N(3) C(39) C(5) 112.8(8) 1_555 1_555 1_555 yes\par N(3) C(39) H(23) 108.5(9) 1_555 1_555 1_555 no\par N(3) C(39) H(24) 107.3(8) 1_555 1_555 1_555 no\par C(5) C(39) H(23) 110.5(9) 1_555 1_555 1_555 no\par C(5) C(39) H(24) 109.1(10) 1_555 1_555 1_555 no\par H(23) C(39) H(24) 108.6(9) 1_555 1_555 1_555 no\par C(24) C(44) H(25) 108(2) 1_555 1_555 1_555 no\par C(24) C(44) H(26) 106(1) 1_555 1_555 1_555 no\par C(24) C(44) H(27) 112(1) 1_555 1_555 1_555 no\par H(25) C(44) H(26) 105(1) 1_555 1_555 1_555 no\par H(25) C(44) H(27) 113(2) 1_555 1_555 1_555 no\par H(26) C(44) H(27) 110(3) 1_555 1_555 1_555 no\par C(16) C(46) C(47) 112(1) 1_555 1_555 1_555 yes\par C(16) C(46) H(34) 123(2) 1_555 1_555 1_555 no\par C(47) C(46) H(34) 123(1) 1_555 1_555 1_555 no\par C(23) C(47) C(46) 123(1) 1_555 1_555 1_555 yes\par C(23) C(47) H(35) 120(1) 1_555 1_555 1_555 no\par C(46) C(47) H(35) 115(1) 1_555 1_555 1_555 no\par C(12) C(48) C(49) 120(1) 1_555 1_555 1_555 yes\par C(12) C(48) H(36) 115(1) 1_555 1_555 1_555 no\par C(49) C(48) H(36) 123(1) 1_555 1_555 1_555 no\par C(30) C(49) C(48) 116(1) 1_555 1_555 1_555 yes\par C(30) C(49) H(37) 128(2) 1_555 1_555 1_555 no\par C(48) C(49) H(37) 115(2) 1_555 1_555 1_555 no\par C(29) C(50) H(38) 112(1) 1_555 1_555 1_555 no\par C(29) C(50) H(39) 112(1) 1_555 1_555 1_555 no\par C(29) C(50) H(40) 111(1) 1_555 1_555 1_555 no\par H(38) C(50) H(39) 107(2) 1_555 1_555 1_555 no\par H(38) C(50) H(40) 109(1) 1_555 1_555 1_555 no\par H(39) C(50) H(40) 103(1) 1_555 1_555 1_555 no\par #------------------------------------------------------------------------------\par loop_\par _geom_torsion_atom_site_label_1\par _geom_torsion_atom_site_label_2\par _geom_torsion_atom_site_label_3\par _geom_torsion_atom_site_label_4\par _geom_torsion\par _geom_torsion_site_symmetry_1\par _geom_torsion_site_symmetry_2\par _geom_torsion_site_symmetry_3\par _geom_torsion_site_symmetry_4\par _geom_torsion_publ_flag\par Cu(1) N(3) C(4) C(3) 42.8(9) 1_555 1_555 1_555 1_555 yes\par Cu(1) N(3) C(4) C(10) 171.0(7) 1_555 1_555 1_555 1_555 yes\par Cu(1) N(3) C(39) C(5) -129.5(8) 1_555 1_555 1_555 1_555 yes\par Cu(1) N(4) C(3) C(4) 39.8(9) 1_555 1_555 1_555 1_555 yes\par Cu(1) N(4) C(3) C(14) 163.4(7) 1_555 1_555 1_555 1_555 yes\par Cu(1) N(4) C(7) C(6) -88.1(9) 1_555 1_555 1_555 1_555 yes\par O(2) Cu(1) N(3) C(4) 171.8(6) 1_555 1_555 1_555 1_555 yes\par O(2) Cu(1) N(3) C(39) 44.5(6) 1_555 1_555 1_555 1_555 yes\par O(2) Cu(1) N(4) C(3) 64(2) 1_555 1_555 1_555 1_555 yes\par O(2) Cu(1) N(4) C(7) -62(2) 1_555 1_555 1_555 1_555 yes\par O(3) Cu(1) N(3) C(4) 91(2) 1_555 1_555 1_555 1_555 yes\par O(3) Cu(1) N(3) C(39) -35(2) 1_555 1_555 1_555 1_555 yes\par O(3) Cu(1) N(4) C(3) 174.0(7) 1_555 1_555 1_555 1_555 yes\par O(3) Cu(1) N(4) C(7) 47.2(8) 1_555 1_555 1_555 1_555 yes\par N(3) Cu(1) N(4) C(3) -12.7(7) 1_555 1_555 1_555 1_555 yes\par N(3) Cu(1) N(4) C(7) -139.5(8) 1_555 1_555 1_555 1_555 yes\par N(3) C(4) C(3) N(4) -55.1(10) 1_555 1_555 1_555 1_555 yes\par N(3) C(4) C(3) C(14) -179.2(8) 1_555 1_555 1_555 1_555 yes\par N(3) C(4) C(10) C(15) -61(1) 1_555 1_555 1_555 1_555 yes\par N(3) C(4) C(10) C(23) 116(1) 1_555 1_555 1_555 1_555 yes\par N(3) C(39) C(5) C(9) 69(1) 1_555 1_555 1_555 1_555 yes\par N(3) C(39) C(5) C(18) -107(1) 1_555 1_555 1_555 1_555 yes\par N(4) Cu(1) N(3) C(4) -17.5(6) 1_555 1_555 1_555 1_555 yes\par N(4) Cu(1) N(3) C(39) -144.7(6) 1_555 1_555 1_555 1_555 yes\par N(4) C(3) C(4) C(10) 178.7(9) 1_555 1_555 1_555 1_555 yes\par N(4) C(3) C(14) C(12) 121(1) 1_555 1_555 1_555 1_555 yes\par N(4) C(3) C(14) C(13) -57(1) 1_555 1_555 1_555 1_555 yes\par N(4) C(7) C(6) C(11) -59(1) 1_555 1_555 1_555 1_555 yes\par N(4) C(7) C(6) C(27) 123(1) 1_555 1_555 1_555 1_555 yes\par C(3) N(4) C(7) C(6) 146.6(9) 1_555 1_555 1_555 1_555 yes\par C(3) C(4) N(3) C(39) 173.4(8) 1_555 1_555 1_555 1_555 yes\par C(3) C(4) C(10) C(15) 61(1) 1_555 1_555 1_555 1_555 yes\par C(3) C(4) C(10) C(23) -120(1) 1_555 1_555 1_555 1_555 yes\par C(3) C(14) C(12) C(48) -173(1) 1_555 1_555 1_555 1_555 yes\par C(3) C(14) C(13) C(30) 173(1) 1_555 1_555 1_555 1_555 yes\par C(4) N(3) C(39) C(5) 105.6(9) 1_555 1_555 1_555 1_555 yes\par C(4) C(3) N(4) C(7) 169.5(7) 1_555 1_555 1_555 1_555 yes\par C(4) C(3) C(14) C(12) -117(1) 1_555 1_555 1_555 1_555 yes\par C(4) C(3) C(14) C(13) 64(1) 1_555 1_555 1_555 1_555 yes\par C(4) C(10) C(15) C(16) 177(1) 1_555 1_555 1_555 1_555 yes\par C(4) C(10) C(23) C(47) -177(1) 1_555 1_555 1_555 1_555 yes\par C(5) C(9) C(28) C(29) 4(2) 1_555 1_555 1_555 1_555 yes\par C(5) C(18) C(17) C(29) -5(2) 1_555 1_555 1_555 1_555 yes\par C(6) C(11) C(31) C(24) 3(1) 1_555 1_555 1_555 1_555 yes\par C(6) C(27) C(34) C(24) 4(2) 1_555 1_555 1_555 1_555 yes\par C(7) N(4) C(3) C(14) -66(1) 1_555 1_555 1_555 1_555 yes\par C(7) C(6) C(11) C(31) -178(1) 1_555 1_555 1_555 1_555 yes\par C(7) C(6) C(27) C(34) 174(1) 1_555 1_555 1_555 1_555 yes\par C(9) C(5) C(18) C(17) 5(1) 1_555 1_555 1_555 1_555 yes\par C(9) C(28) C(29) C(17) -3(2) 1_555 1_555 1_555 1_555 yes\par C(9) C(28) C(29) C(50) 178(1) 1_555 1_555 1_555 1_555 yes\par C(10) C(4) N(3) C(39) -58(1) 1_555 1_555 1_555 1_555 yes\par C(10) C(4) C(3) C(14) 54(1) 1_555 1_555 1_555 1_555 yes\par C(10) C(15) C(16) C(46) 0(2) 1_555 1_555 1_555 1_555 yes\par C(10) C(23) C(47) C(46) 0(2) 1_555 1_555 1_555 1_555 yes\par C(11) C(6) C(27) C(34) -2(1) 1_555 1_555 1_555 1_555 yes\par C(11) C(31) C(24) C(34) -1(2) 1_555 1_555 1_555 1_555 yes\par C(11) C(31) C(24) C(44) -179(1) 1_555 1_555 1_555 1_555 yes\par C(12) C(14) C(13) C(30) -4(2) 1_555 1_555 1_555 1_555 yes\par C(12) C(48) C(49) C(30) 13(3) 1_555 1_555 1_555 1_555 yes\par C(13) C(14) C(12) C(48) 4(2) 1_555 1_555 1_555 1_555 yes\par C(13) C(30) C(49) C(48) -13(3) 1_555 1_555 1_555 1_555 yes\par C(14) C(12) C(48) C(49) -9(2) 1_555 1_555 1_555 1_555 yes\par C(14) C(13) C(30) C(49) 9(2) 1_555 1_555 1_555 1_555 yes\par C(15) C(10) C(23) C(47) 0(1) 1_555 1_555 1_555 1_555 yes\par C(15) C(16) C(46) C(47) 0(2) 1_555 1_555 1_555 1_555 yes\par C(16) C(15) C(10) C(23) 0(2) 1_555 1_555 1_555 1_555 yes\par C(16) C(46) C(47) C(23) 0(2) 1_555 1_555 1_555 1_555 yes\par C(17) C(18) C(5) C(39) -177(1) 1_555 1_555 1_555 1_555 yes\par C(18) C(5) C(9) C(28) -5(1) 1_555 1_555 1_555 1_555 yes\par C(18) C(17) C(29) C(28) 4(2) 1_555 1_555 1_555 1_555 yes\par C(18) C(17) C(29) C(50) -177(1) 1_555 1_555 1_555 1_555 yes\par C(27) C(6) C(11) C(31) 0(1) 1_555 1_555 1_555 1_555 yes\par C(27) C(34) C(24) C(31) -1(2) 1_555 1_555 1_555 1_555 yes\par C(27) C(34) C(24) C(44) 175(1) 1_555 1_555 1_555 1_555 yes\par C(28) C(9) C(5) C(39) 177(1) 1_555 1_555 1_555 1_555 yes\par #------------------------------------------------------------------------------\par loop_\par _geom_contact_atom_site_label_1\par _geom_contact_atom_site_label_2\par _geom_contact_distance\par _geom_contact_site_symmetry_1\par _geom_contact_site_symmetry_2\par _geom_contact_publ_flag\par Cu(1) O(6) 2.559(8) . . ?\par Cu(1) O(8) 2.663(7) . . ?\par Cu(1) O(4) 3.407(10) . . ?\par Cu(1) Cl(2) 3.568(3) . . ?\par Cu(1) O(9) 3.58(1) . . ?\par Cl(2) O(2) 3.514(7) . 2_554 ?\par O(2) O(8) 2.92(1) . 2_554 ?\par O(2) O(6) 2.96(1) . 2_555 ?\par O(2) O(8) 3.00(1) . . ?\par O(2) O(10) 3.19(1) . 2_554 ?\par O(2) O(6) 3.23(1) . . ?\par O(2) O(11) 3.35(2) . 2_555 ?\par O(3) O(10) 2.93(1) . 2_554 ?\par O(3) O(6) 3.16(1) . . ?\par O(3) O(8) 3.30(1) . . ?\par O(3) O(12) 3.343(9) . 2_555 ?\par O(3) C(39) 3.54(1) . 2_555 ?\par O(4) N(4) 2.91(1) . . ?\par O(4) C(11) 3.39(2) . . ?\par O(4) C(13) 3.41(2) . . ?\par O(4) C(4) 3.59(2) . . ?\par O(5) C(9) 3.30(2) . 2_554 ?\par O(5) C(28) 3.44(2) . 2_554 ?\par O(5) C(27) 3.52(2) . 1_554 ?\par O(6) N(3) 3.15(1) . . ?\par O(6) C(39) 3.15(1) . . ?\par O(6) O(8) 3.30(1) . 2_554 ?\par O(6) N(4) 3.52(1) . . ?\par O(6) C(4) 3.59(2) . . ?\par O(8) C(7) 3.39(1) . . ?\par O(8) N(4) 3.42(1) . . ?\par O(8) N(3) 3.54(1) . . ?\par O(9) N(3) 3.06(1) . . ?\par O(9) C(46) 3.27(2) . 2_655 ?\par O(9) C(9) 3.35(2) . . ?\par O(10) C(39) 3.34(1) . 1_556 ?\par O(10) C(18) 3.39(2) . 1_556 ?\par O(10) C(5) 3.57(1) . 1_556 ?\par O(12) O(13) 2.87(1) . 2_653 ?\par O(12) C(24) 3.44(2) . 2_554 ?\par O(12) C(34) 3.46(2) . 2_554 ?\par C(31) C(50) 3.48(2) . 4_655 ?\par C(34) C(48) 3.43(2) . 3_456 ?\par #------------------------------------------------------------------------------\par #===END\par \f1\par }