# Supplementary Material (ESI) for Chemical Communications # This journal is © The Royal Society of Chemistry 2007 data_global _journal_coden_Cambridge 182 loop_ _publ_author_name 'K. Sugiura' 'Dennis P. Arnold' 'Shojun Hino' 'Kentaro Iwasaki' 'Aiko Kato' 'Hitoshi Miyasaka' 'Masahiro Yamashita' _publ_contact_author_name 'Ken-ichi Sugiura' _publ_contact_author_address ; Department of Chemistry, Graduate School of Science and Engineering Tokyo Metropolitan University 1-1 Minami-Ohsawa Hachi-Oji Tokyo 192-0397 JAPAN ; _publ_contact_author_email SUGIURA@PORPHYRIN.JP _publ_requested_journal 'Chemical Communications' _publ_section_title ; Unusual Regioselective Mercuration on Metalloporphyrins and Their Potential Applications ; #------------------------------------------------------------------------------ data__kato _database_code_depnum_ccdc_archive 'CCDC 638202' #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C48 H55 Cl Hg N4 Ni ' _chemical_formula_moiety ? _chemical_formula_weight 982.73 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1 ' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z _cell_length_a 13.224(3) _cell_length_b 17.378(3) _cell_length_c 21.090(3) _cell_angle_alpha 69.703(9) _cell_angle_beta 71.092(9) _cell_angle_gamma 85.79(1) _cell_volume 4296.2(1) _cell_formula_units_Z 4 _cell_measurement_reflns_used 6349 _cell_measurement_theta_min 2.5 _cell_measurement_theta_max 31.0 _cell_measurement_temperature 123.2 #------------------------------------------------------------------------------ _exptl_crystal_description Prism _exptl_crystal_colour Colorless _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.519 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 4.117 _exptl_absorpt_correction_type none _exptl_absorpt_process_details ? _exptl_absorpt_correction_T_min 0.439 _exptl_absorpt_correction_T_max 0.439 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku/MSC Mercury CCD' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean 28.57 _diffrn_reflns_number 40432 _diffrn_reflns_av_R_equivalents 0.045 _diffrn_reflns_theta_max 30.99 _diffrn_measured_fraction_theta_max 0.8209 _diffrn_reflns_theta_full 30.99 _diffrn_measured_fraction_theta_full 0.8209 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 24 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_limit_l_max 26 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 22430 _reflns_number_gt 4615 _reflns_threshold_expression F^2^>3.0\s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0743 _refine_ls_wR_factor_ref 0.1852 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 4615 _refine_ls_number_parameters 1009 _refine_ls_goodness_of_fit_ref 1.337 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.07000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 0.2464 _refine_diff_density_max 2.56 _refine_diff_density_min -0.82 _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.00000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.003 0.002 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; H H 0.000 0.000 ;International Tables for Crystallography (1992, Vol. C, Table 6.1.1.2) ; N N 0.006 0.003 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Cl Cl 0.148 0.159 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Hg Hg -2.389 9.227 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; Ni Ni 0.339 1.112 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; #------------------------------------------------------------------------------ # ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Hg(1) Hg 0.2804(1) 0.33998(7) 0.22432(6) 0.0550(3) Uani 0.70 d P . . Hg(2) Hg 0.4108(3) 0.3113(2) -0.3609(1) 0.0605(9) Uani 0.30 d P . . Hg(3) Hg 0.21941(7) 0.08228(5) -0.24233(4) 0.0564(2) Uani 1.00 d . . . Ni(1) Ni 0.3114(2) 0.2916(1) -0.0543(1) 0.0283(6) Uani 1.00 d . . . Ni(2) Ni -0.1654(2) 0.0804(1) 0.0153(1) 0.0265(6) Uani 1.00 d . . . Cl(1) Cl 0.2347(7) 0.3769(4) 0.3233(3) 0.073(2) Uani 0.72 d P . . Cl(2) Cl 0.501(2) 0.324(1) -0.4782(10) 0.091(7) Uani 0.28 d P . . Cl(3) Cl 0.3344(5) 0.0672(4) -0.3452(3) 0.093(2) Uani 1.00 d . . . N(1) N 0.333(1) 0.2877(7) 0.0338(6) 0.028(3) Uani 1.00 d . . . N(2) N 0.170(1) 0.3384(7) -0.0242(7) 0.031(3) Uani 1.00 d . . . N(3) N 0.289(1) 0.3001(7) -0.1445(6) 0.034(3) Uani 1.00 d . . . N(4) N 0.448(1) 0.2448(7) -0.0853(7) 0.029(3) Uani 1.00 d . . . N(5) N -0.027(1) 0.0964(7) -0.0526(6) 0.027(3) Uani 1.00 d . . . N(6) N -0.119(1) 0.1305(6) 0.0716(6) 0.026(3) Uani 1.00 d . . . N(7) N -0.307(1) 0.0584(7) 0.0879(6) 0.028(3) Uani 1.00 d . . . N(8) N -0.214(1) 0.0312(7) -0.0404(6) 0.028(3) Uani 1.00 d . . . C(1) C 0.414(1) 0.245(1) 0.0598(8) 0.036(5) Uani 1.00 d . . . C(2) C 0.406(1) 0.2567(9) 0.1239(9) 0.037(5) Uani 1.00 d . . . C(3) C 0.321(1) 0.304(1) 0.1419(9) 0.042(5) Uani 1.00 d . . . C(4) C 0.278(1) 0.3253(9) 0.0820(8) 0.034(4) Uani 1.00 d . . . C(5) C 0.187(1) 0.3664(8) 0.0800(8) 0.025(4) Uani 1.00 d . . . C(6) C 0.133(1) 0.3681(9) 0.0327(8) 0.032(4) Uani 1.00 d . . . C(7) C 0.030(1) 0.4018(10) 0.033(1) 0.051(5) Uani 1.00 d . . . C(8) C 0.003(2) 0.387(1) -0.018(1) 0.055(6) Uani 1.00 d . . . C(9) C 0.094(1) 0.3503(9) -0.0549(9) 0.033(4) Uani 1.00 d . . . C(10) C 0.099(1) 0.336(1) -0.1172(9) 0.045(5) Uani 1.00 d . . . C(11) C 0.195(1) 0.3154(9) -0.1579(9) 0.035(4) Uani 1.00 d . . . C(12) C 0.210(1) 0.3163(9) -0.2305(9) 0.039(4) Uani 1.00 d . . . C(13) C 0.314(1) 0.3060(10) -0.2621(8) 0.035(4) Uani 1.00 d . . . C(14) C 0.360(1) 0.2936(7) -0.2032(9) 0.0453 Uani 1.00 d . . . C(15) C 0.463(2) 0.2689(8) -0.2081(9) 0.041(5) Uani 1.00 d . . . C(16) C 0.505(1) 0.2413(8) -0.1510(9) 0.038(4) Uani 1.00 d . . . C(17) C 0.598(2) 0.1979(9) -0.1511(9) 0.042(4) Uani 1.00 d . . . C(18) C 0.605(1) 0.1814(10) -0.0862(9) 0.037(5) Uani 1.00 d . . . C(19) C 0.512(1) 0.207(1) -0.0442(9) 0.048(5) Uani 1.00 d . . . C(20) C 0.499(1) 0.2078(9) 0.0232(8) 0.026(4) Uani 1.00 d . . . C(21) C 0.142(1) 0.4128(9) 0.1307(8) 0.041(4) Uani 1.00 d . . . C(22) C 0.188(2) 0.486(1) 0.1202(9) 0.044(5) Uani 1.00 d . . . C(23) C 0.147(1) 0.531(1) 0.1658(9) 0.044(5) Uani 1.00 d . . . C(24) C 0.055(2) 0.501(1) 0.2215(10) 0.051(5) Uani 1.00 d . . . C(25) C 0.005(2) 0.427(1) 0.2347(9) 0.052(5) Uani 1.00 d . . . C(26) C 0.044(2) 0.3831(10) 0.1882(9) 0.048(5) Uani 1.00 d . . . C(27) C 0.208(2) 0.613(1) 0.150(1) 0.059(5) Uani 1.00 d . . . C(28) C 0.223(2) 0.674(1) 0.072(1) 0.083(8) Uani 1.00 d . . . C(29) C 0.321(2) 0.593(1) 0.156(1) 0.057(6) Uani 1.00 d . . . C(30) C 0.153(2) 0.657(1) 0.201(1) 0.081(7) Uani 1.00 d . . . C(31) C -0.103(1) 0.394(1) 0.299(1) 0.051(5) Uani 1.00 d . . . C(32) C -0.066(2) 0.366(1) 0.365(1) 0.070(7) Uani 1.00 d . . . C(33) C -0.182(2) 0.466(1) 0.298(1) 0.064(6) Uani 1.00 d . . . C(34) C -0.158(2) 0.322(1) 0.295(1) 0.067(7) Uani 1.00 d . . . C(35) C 0.545(2) 0.281(1) -0.2833(10) 0.050(5) Uani 1.00 d . . . C(36) C 0.583(2) 0.360(1) -0.328(1) 0.072(6) Uani 1.00 d . . . C(37) C 0.655(2) 0.369(1) -0.394(1) 0.091(7) Uani 1.00 d . . . C(38) C 0.688(2) 0.302(1) -0.417(1) 0.065(6) Uani 1.00 d . . . C(39) C 0.654(2) 0.223(1) -0.370(1) 0.072(5) Uani 1.00 d . . . C(40) C 0.579(2) 0.211(1) -0.3036(9) 0.070(6) Uani 1.00 d . . . C(41) C 0.695(2) 0.454(1) -0.439(1) 0.120(7) Uani 1.00 d . . . C(42) C 0.669(4) 0.473(2) -0.514(2) 0.20(2) Uani 1.00 d . . . C(43) C 0.807(2) 0.464(1) -0.459(3) 0.2753 Uani 1.00 d . . . C(44) C 0.636(3) 0.526(1) -0.422(1) 0.121(10) Uani 1.00 d . . . C(45) C 0.699(2) 0.1515(8) -0.394(2) 0.520(7) Uani 1.00 d . . . C(46) C 0.698(6) 0.084(1) -0.343(2) 0.70(2) Uani 1.00 d . . . C(47) C 0.631(5) 0.117(3) -0.413(3) 0.69(2) Uani 1.00 d . . . C(48) C 0.801(4) 0.165(2) -0.446(2) 0.18(1) Uani 1.00 d . . . C(49) C 0.007(1) 0.0875(8) -0.1204(8) 0.027(3) Uani 1.00 d . . . C(50) C 0.124(1) 0.0970(9) -0.1500(8) 0.025(3) Uani 1.00 d . . . C(51) C 0.159(1) 0.1121(9) -0.1020(8) 0.030(4) Uani 1.00 d . . . C(52) C 0.066(1) 0.1102(9) -0.0417(8) 0.030(4) Uani 1.00 d . . . C(53) C 0.075(1) 0.1343(9) 0.0132(9) 0.032(4) Uani 1.00 d . . . C(54) C -0.018(1) 0.1500(8) 0.0616(8) 0.023(3) Uani 1.00 d . . . C(55) C -0.015(2) 0.1871(9) 0.1100(8) 0.037(5) Uani 1.00 d . . . C(56) C -0.111(1) 0.2026(7) 0.1422(8) 0.0298 Uani 1.00 d . . . C(57) C -0.182(1) 0.1656(9) 0.1196(7) 0.026(4) Uani 1.00 d . . . C(58) C -0.293(1) 0.1525(9) 0.1495(7) 0.026(4) Uani 1.00 d . . . C(59) C -0.349(1) 0.0946(10) 0.1376(7) 0.033(4) Uani 1.00 d . . . C(60) C -0.455(1) 0.0624(10) 0.1812(9) 0.036(5) Uani 1.00 d . . . C(61) C -0.478(1) 0.0067(9) 0.1559(9) 0.032(4) Uani 1.00 d . . . C(62) C -0.387(1) 0.0075(9) 0.0937(7) 0.029(4) Uani 1.00 d . . . C(63) C -0.387(1) -0.0296(9) 0.0478(8) 0.029(4) Uani 1.00 d . . . C(64) C -0.306(1) -0.013(1) -0.0181(9) 0.041(4) Uani 1.00 d . . . C(65) C -0.316(1) -0.0364(9) -0.0756(9) 0.030(4) Uani 1.00 d . . . C(66) C -0.228(1) -0.0059(9) -0.1308(8) 0.033(4) Uani 1.00 d . . . C(67) C -0.165(1) 0.0353(8) -0.1108(7) 0.027(3) Uani 1.00 d . . . C(68) C -0.058(1) 0.0655(8) -0.1512(9) 0.030(4) Uani 1.00 d . . . C(69) C -0.016(1) 0.0759(9) -0.2301(8) 0.027(3) Uani 1.00 d . . . C(70) C 0.008(1) 0.1542(9) -0.2779(8) 0.037(4) Uani 1.00 d . . . C(71) C 0.048(2) 0.165(1) -0.3516(8) 0.040(4) Uani 1.00 d . . . C(72) C 0.055(1) 0.0951(10) -0.3706(8) 0.039(4) Uani 1.00 d . . . C(73) C 0.027(2) 0.018(1) -0.3253(10) 0.056(5) Uani 1.00 d . . . C(74) C -0.008(2) 0.0074(9) -0.2517(9) 0.041(5) Uani 1.00 d . . . C(75) C 0.085(2) 0.250(1) -0.408(1) 0.066(5) Uani 1.00 d . . . C(76) C 0.106(2) 0.253(1) -0.481(1) 0.084(8) Uani 1.00 d . . . C(77) C 0.000(2) 0.310(1) -0.389(1) 0.092(8) Uani 1.00 d . . . C(78) C 0.187(2) 0.275(1) -0.400(1) 0.090(8) Uani 1.00 d . . . C(79) C 0.038(2) -0.058(1) -0.348(1) 0.094(6) Uani 1.00 d . . . C(80) C 0.018(4) -0.037(2) -0.415(1) 0.26(1) Uani 1.00 d . . . C(81) C -0.037(2) -0.130(1) -0.294(1) 0.076(7) Uani 1.00 d . . . C(82) C 0.155(2) -0.084(1) -0.357(1) 0.110(8) Uani 1.00 d . . . C(83) C -0.352(2) 0.201(1) 0.1947(9) 0.054(5) Uani 1.00 d . . . C(84) C -0.345(1) 0.2838(9) 0.1622(7) 0.030(4) Uani 1.00 d . . . C(85) C -0.429(2) 0.455(1) 0.100(1) 0.067(6) Uani 1.00 d . . . C(86) C -0.457(2) 0.3026(10) 0.2699(8) 0.050(5) Uani 1.00 d . . . C(87) C -0.462(2) 0.2202(10) 0.3030(9) 0.047(5) Uani 1.00 d . . . C(88) C -0.406(1) 0.1693(9) 0.2652(9) 0.042(5) Uani 1.00 d . . . C(89) C -0.384(2) 0.433(1) 0.1596(10) 0.053(4) Uani 1.00 d . . . C(90) C -0.398(1) 0.3377(9) 0.1979(8) 0.029(4) Uani 1.00 d . . . C(91) C -0.264(2) 0.459(1) 0.125(1) 0.071(6) Uani 1.00 d . . . C(92) C -0.437(2) 0.4801(10) 0.210(1) 0.057(6) Uani 1.00 d . . . C(93) C -0.531(2) 0.178(1) 0.385(1) 0.085(6) Uani 1.00 d . . . C(94) C -0.477(2) 0.109(2) 0.425(1) 0.130(10) Uani 1.00 d . . . C(95) C -0.568(2) 0.241(1) 0.421(1) 0.105(9) Uani 1.00 d . . . C(96) C -0.636(3) 0.138(2) 0.390(1) 0.16(1) Uani 1.00 d . . . H(1) H 0.4534 0.2350 0.1509 0.0442 Uiso 1.00 calc . . . H(2) H -0.0110 0.4295 0.0635 0.0618 Uiso 1.00 calc . . . H(3) H -0.0627 0.3988 -0.0282 0.0658 Uiso 1.00 calc . . . H(4) H 0.0372 0.3406 -0.1314 0.0539 Uiso 1.00 calc . . . H(5) H 0.1546 0.3232 -0.2516 0.0465 Uiso 1.00 calc . . . H(6) H 0.6466 0.1834 -0.1893 0.0509 Uiso 1.00 calc . . . H(7) H 0.6630 0.1562 -0.0705 0.0450 Uiso 1.00 calc . . . H(8) H 0.5500 0.1815 0.0458 0.0309 Uiso 1.00 calc . . . H(9) H 0.2500 0.5069 0.0802 0.0523 Uiso 1.00 calc . . . H(10) H 0.0246 0.5314 0.2523 0.0609 Uiso 1.00 calc . . . H(11) H 0.0062 0.3351 0.1941 0.0571 Uiso 1.00 calc . . . H(12) H 0.2655 0.7210 0.0634 0.1002 Uiso 1.00 calc . . . H(13) H 0.2571 0.6483 0.0384 0.1002 Uiso 1.00 calc . . . H(14) H 0.1548 0.6915 0.0677 0.1002 Uiso 1.00 calc . . . H(15) H 0.3155 0.5594 0.2032 0.0682 Uiso 1.00 calc . . . H(16) H 0.3572 0.5641 0.1242 0.0682 Uiso 1.00 calc . . . H(17) H 0.3604 0.6424 0.1431 0.0682 Uiso 1.00 calc . . . H(18) H 0.1934 0.7061 0.1884 0.0967 Uiso 1.00 calc . . . H(19) H 0.0835 0.6700 0.1975 0.0967 Uiso 1.00 calc . . . H(20) H 0.1481 0.6228 0.2478 0.0967 Uiso 1.00 calc . . . H(21) H -0.1263 0.3456 0.4063 0.0840 Uiso 1.00 calc . . . H(22) H -0.0172 0.3234 0.3616 0.0840 Uiso 1.00 calc . . . H(23) H -0.0320 0.4107 0.3668 0.0840 Uiso 1.00 calc . . . H(24) H -0.1486 0.5115 0.3001 0.0773 Uiso 1.00 calc . . . H(25) H -0.1996 0.4824 0.2552 0.0773 Uiso 1.00 calc . . . H(26) H -0.2448 0.4481 0.3378 0.0773 Uiso 1.00 calc . . . H(27) H -0.2184 0.3016 0.3369 0.0799 Uiso 1.00 calc . . . H(28) H -0.1812 0.3404 0.2543 0.0799 Uiso 1.00 calc . . . H(29) H -0.1094 0.2796 0.2920 0.0799 Uiso 1.00 calc . . . H(30) H 0.5597 0.4065 -0.3135 0.0865 Uiso 1.00 calc . . . H(31) H 0.7323 0.3107 -0.4643 0.0779 Uiso 1.00 calc . . . H(32) H 0.5513 0.1580 -0.2724 0.0843 Uiso 1.00 calc . . . H(33) H 0.6982 0.5257 -0.5460 0.2364 Uiso 1.00 calc . . . H(34) H 0.7010 0.4326 -0.5348 0.2364 Uiso 1.00 calc . . . H(35) H 0.5942 0.4705 -0.5046 0.2364 Uiso 1.00 calc . . . H(36) H 0.8276 0.4503 -0.4168 0.3304 Uiso 1.00 calc . . . H(37) H 0.8407 0.4284 -0.4843 0.3304 Uiso 1.00 calc . . . H(38) H 0.8296 0.5191 -0.4877 0.3304 Uiso 1.00 calc . . . H(39) H 0.6418 0.5267 -0.3779 0.1458 Uiso 1.00 calc . . . H(40) H 0.6670 0.5760 -0.4587 0.1458 Uiso 1.00 calc . . . H(41) H 0.5629 0.5209 -0.4170 0.1458 Uiso 1.00 calc . . . H(42) H 0.6267 0.0709 -0.3114 0.8457 Uiso 1.00 calc . . . H(43) H 0.7223 0.0418 -0.3622 0.8457 Uiso 1.00 calc . . . H(44) H 0.7429 0.0907 -0.3181 0.8457 Uiso 1.00 calc . . . H(45) H 0.5665 0.0994 -0.3744 0.8314 Uiso 1.00 calc . . . H(46) H 0.6157 0.1567 -0.4529 0.8314 Uiso 1.00 calc . . . H(47) H 0.6626 0.0716 -0.4258 0.8314 Uiso 1.00 calc . . . H(48) H 0.8540 0.1693 -0.4260 0.2215 Uiso 1.00 calc . . . H(49) H 0.8154 0.1206 -0.4638 0.2215 Uiso 1.00 calc . . . H(50) H 0.8020 0.2146 -0.4845 0.2215 Uiso 1.00 calc . . . H(51) H 0.2311 0.1221 -0.1068 0.0361 Uiso 1.00 calc . . . H(52) H 0.1429 0.1400 0.0175 0.0383 Uiso 1.00 calc . . . H(53) H 0.0480 0.1990 0.1181 0.0439 Uiso 1.00 calc . . . H(54) H -0.1312 0.2324 0.1744 0.0358 Uiso 1.00 calc . . . H(55) H -0.4995 0.0773 0.2201 0.0432 Uiso 1.00 calc . . . H(56) H -0.5417 -0.0269 0.1751 0.0383 Uiso 1.00 calc . . . H(57) H -0.4437 -0.0681 0.0601 0.0351 Uiso 1.00 calc . . . H(58) H -0.3735 -0.0672 -0.0742 0.0362 Uiso 1.00 calc . . . H(59) H -0.2117 -0.0114 -0.1763 0.0396 Uiso 1.00 calc . . . H(60) H -0.0026 0.2001 -0.2623 0.0446 Uiso 1.00 calc . . . H(61) H 0.0829 0.1027 -0.4201 0.0473 Uiso 1.00 calc . . . H(62) H -0.0268 -0.0460 -0.2170 0.0493 Uiso 1.00 calc . . . H(63) H 0.1597 0.2158 -0.4916 0.1008 Uiso 1.00 calc . . . H(64) H 0.0425 0.2388 -0.4869 0.1008 Uiso 1.00 calc . . . H(65) H 0.1306 0.3073 -0.5133 0.1008 Uiso 1.00 calc . . . H(66) H 0.0238 0.3645 -0.4210 0.1102 Uiso 1.00 calc . . . H(67) H -0.0650 0.2961 -0.3934 0.1102 Uiso 1.00 calc . . . H(68) H -0.0116 0.3079 -0.3416 0.1102 Uiso 1.00 calc . . . H(69) H 0.2407 0.2379 -0.4112 0.1074 Uiso 1.00 calc . . . H(70) H 0.2096 0.3290 -0.4320 0.1074 Uiso 1.00 calc . . . H(71) H 0.1739 0.2727 -0.3525 0.1074 Uiso 1.00 calc . . . H(72) H 0.0649 0.0080 -0.4494 0.3068 Uiso 1.00 calc . . . H(73) H 0.0301 -0.0826 -0.4309 0.3068 Uiso 1.00 calc . . . H(74) H -0.0539 -0.0216 -0.4091 0.3068 Uiso 1.00 calc . . . H(75) H -0.1092 -0.1145 -0.2881 0.0909 Uiso 1.00 calc . . . H(76) H -0.0251 -0.1756 -0.3097 0.0909 Uiso 1.00 calc . . . H(77) H -0.0250 -0.1447 -0.2490 0.0909 Uiso 1.00 calc . . . H(78) H 0.1679 -0.0976 -0.3128 0.1317 Uiso 1.00 calc . . . H(79) H 0.1662 -0.1298 -0.3725 0.1317 Uiso 1.00 calc . . . H(80) H 0.2019 -0.0393 -0.3917 0.1317 Uiso 1.00 calc . . . H(81) H -0.3026 0.3063 0.1135 0.0362 Uiso 1.00 calc . . . H(82) H -0.4183 0.5129 0.0743 0.0805 Uiso 1.00 calc . . . H(83) H -0.3934 0.4266 0.0682 0.0805 Uiso 1.00 calc . . . H(84) H -0.5031 0.4409 0.1179 0.0805 Uiso 1.00 calc . . . H(85) H -0.4942 0.3368 0.2959 0.0600 Uiso 1.00 calc . . . H(86) H -0.4062 0.1119 0.2896 0.0501 Uiso 1.00 calc . . . H(87) H -0.2309 0.4462 0.1613 0.0850 Uiso 1.00 calc . . . H(88) H -0.2307 0.4293 0.0937 0.0850 Uiso 1.00 calc . . . H(89) H -0.2552 0.5159 0.0991 0.0850 Uiso 1.00 calc . . . H(90) H -0.4081 0.4649 0.2484 0.0680 Uiso 1.00 calc . . . H(91) H -0.4255 0.5374 0.1853 0.0680 Uiso 1.00 calc . . . H(92) H -0.5122 0.4668 0.2292 0.0680 Uiso 1.00 calc . . . H(93) H -0.5212 0.0866 0.4728 0.1558 Uiso 1.00 calc . . . H(94) H -0.4634 0.0680 0.4032 0.1558 Uiso 1.00 calc . . . H(95) H -0.4106 0.1290 0.4233 0.1558 Uiso 1.00 calc . . . H(96) H -0.5071 0.2689 0.4199 0.1264 Uiso 1.00 calc . . . H(97) H -0.6097 0.2800 0.3977 0.1264 Uiso 1.00 calc . . . H(98) H -0.6093 0.2144 0.4696 0.1264 Uiso 1.00 calc . . . H(99) H -0.6757 0.1785 0.3660 0.1862 Uiso 1.00 calc . . . H(100) H -0.6195 0.0962 0.3698 0.1862 Uiso 1.00 calc . . . H(101) H -0.6777 0.1148 0.4393 0.1862 Uiso 1.00 calc . . . 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 Hg(1) 0.0678(9) 0.0609(7) 0.0395(6) 0.0115(6) -0.0152(6) -0.0245(5) Hg(2) 0.081(2) 0.068(2) 0.038(1) 0.015(2) -0.024(1) -0.023(1) Hg(3) 0.0485(5) 0.0721(5) 0.0381(4) 0.0135(4) -0.0026(4) -0.0189(4) Ni(1) 0.030(1) 0.024(1) 0.027(1) -0.0011(9) -0.0041(10) -0.0090(8) Ni(2) 0.027(1) 0.024(1) 0.024(1) -0.0033(9) -0.0026(9) -0.0063(8) Cl(1) 0.098(6) 0.091(4) 0.046(3) 0.015(4) -0.020(4) -0.050(3) Cl(2) 0.13(2) 0.11(2) 0.031(6) 0.01(2) -0.031(10) -0.017(10) Cl(3) 0.082(4) 0.143(5) 0.043(3) 0.044(4) 0.002(3) -0.046(3) N(1) 0.030(8) 0.018(6) 0.022(5) -0.012(6) 0.010(5) -0.006(5) N(2) 0.037(6) 0.015(6) 0.028(7) 0.003(6) -0.004(5) 0.005(5) N(3) 0.042(8) 0.039(7) 0.025(5) 0.002(7) 0.000(5) -0.025(5) N(4) 0.032(6) 0.009(6) 0.045(6) -0.004(5) -0.009(5) -0.010(5) N(5) 0.028(4) 0.012(6) 0.026(6) 0.007(6) -0.002(4) 0.005(5) N(6) 0.023(6) 0.011(6) 0.039(6) -0.022(5) 0.010(5) -0.015(4) N(7) 0.037(5) 0.034(7) 0.006(6) -0.003(5) -0.002(4) -0.001(5) N(8) 0.035(7) 0.031(7) 0.019(5) 0.014(5) -0.014(5) -0.009(5) C(1) 0.022(9) 0.06(1) 0.030(8) -0.014(7) 0.001(6) -0.023(7) C(2) 0.05(1) 0.019(8) 0.022(8) -0.021(7) 0.005(8) 0.009(7) C(3) 0.024(10) 0.06(1) 0.050(7) -0.019(7) 0.001(7) -0.041(6) C(4) 0.029(9) 0.030(8) 0.035(7) -0.001(7) 0.017(6) -0.024(6) C(5) 0.036(9) 0.008(6) 0.050(8) -0.012(6) -0.023(6) -0.021(5) C(6) 0.030(9) 0.037(8) 0.040(8) 0.004(7) -0.011(6) -0.028(6) C(7) 0.035(9) 0.021(9) 0.07(1) 0.009(8) -0.007(10) 0.003(9) C(8) 0.04(1) 0.041(9) 0.09(1) 0.015(8) -0.011(9) -0.042(8) C(9) 0.037(9) 0.023(8) 0.042(8) -0.006(7) -0.012(7) -0.013(6) C(10) 0.04(1) 0.07(1) 0.034(9) 0.013(9) -0.016(7) -0.022(8) C(11) 0.036(8) 0.021(7) 0.053(7) -0.018(7) -0.003(7) -0.025(6) C(12) 0.059(9) 0.024(8) 0.056(8) 0.001(8) -0.043(8) -0.018(7) C(13) 0.058(9) 0.039(10) 0.028(5) 0.005(8) -0.048(5) -0.003(7) C(14) 0.07(1) -0.019(5) 0.05(1) 0.037(6) 0.007(9) 0.009(6) C(15) 0.07(1) 0.000(7) 0.031(8) -0.028(8) 0.016(7) 0.001(6) C(16) 0.05(1) 0.002(7) 0.047(7) -0.015(7) 0.004(7) -0.009(6) C(17) 0.07(1) 0.015(7) 0.042(8) 0.017(8) -0.005(9) -0.018(6) C(18) 0.032(10) 0.035(9) 0.056(8) -0.007(8) -0.032(7) -0.010(8) C(19) 0.023(9) 0.08(1) 0.037(8) -0.029(8) -0.007(6) -0.018(8) C(20) 0.023(9) 0.017(8) 0.042(7) -0.016(6) -0.019(7) -0.005(6) C(21) 0.06(1) 0.012(7) 0.021(8) 0.025(6) -0.009(7) 0.015(6) C(22) 0.06(1) 0.044(9) 0.029(9) -0.021(8) -0.025(8) -0.004(7) C(23) 0.025(9) 0.071(9) 0.064(9) 0.006(7) -0.015(7) -0.058(6) C(24) 0.05(1) 0.035(9) 0.05(1) 0.003(8) -0.001(8) -0.016(8) C(25) 0.07(1) 0.024(9) 0.016(9) -0.006(8) 0.018(8) 0.015(6) C(26) 0.06(1) 0.035(9) 0.045(9) -0.011(9) 0.002(8) -0.028(6) C(27) 0.040(10) 0.06(1) 0.08(1) -0.001(8) -0.01(1) -0.034(7) C(28) 0.06(2) 0.07(2) 0.09(1) -0.05(1) -0.02(1) 0.01(1) C(29) 0.05(1) 0.06(1) 0.10(1) 0.008(10) -0.045(10) -0.052(8) C(30) 0.07(2) 0.11(1) 0.06(1) 0.01(1) 0.01(1) -0.059(9) C(31) 0.021(10) 0.08(1) 0.061(10) -0.014(7) -0.006(7) -0.033(9) C(32) 0.08(2) 0.07(1) 0.04(1) 0.02(1) -0.003(10) -0.008(10) C(33) 0.03(1) 0.10(1) 0.06(1) 0.017(9) 0.001(10) -0.04(1) C(34) 0.06(2) 0.06(1) 0.09(1) -0.015(10) -0.02(1) -0.039(10) C(35) 0.03(1) 0.059(8) 0.043(9) 0.008(9) 0.001(8) -0.014(7) C(36) 0.10(2) 0.049(8) 0.053(10) 0.00(1) 0.01(1) -0.038(7) C(37) 0.12(2) 0.049(9) 0.05(1) -0.04(1) 0.04(1) -0.009(8) C(38) 0.06(2) 0.074(9) 0.05(1) -0.02(1) 0.02(1) -0.042(7) C(39) 0.07(2) 0.101(8) 0.032(9) -0.08(1) 0.005(9) -0.009(7) C(40) 0.12(2) 0.06(1) 0.018(9) 0.02(1) -0.016(9) 0.000(8) C(41) 0.11(2) 0.042(9) 0.10(2) -0.01(1) 0.09(1) -0.01(1) C(42) 0.37(5) 0.08(2) 0.09(2) 0.09(2) -0.03(2) -0.03(2) C(43) 0.06(2) 0.00(1) 0.54(7) -0.03(1) -0.02(3) 0.11(2) C(44) 0.17(3) 0.02(1) 0.09(2) -0.01(1) 0.05(2) 0.00(1) C(45) 0.37(2) 0.047(4) 0.73(2) -0.201(7) 0.53(1) -0.264(6) C(46) 1.0(1) 0.103(9) 0.56(2) -0.20(2) 0.49(3) -0.286(7) C(47) 0.40(5) 0.76(3) 1.67(5) 0.41(3) -0.66(4) -1.09(2) C(48) 0.25(3) 0.08(2) 0.20(3) -0.03(2) 0.01(2) -0.09(2) C(49) 0.025(7) 0.011(7) 0.030(7) 0.015(7) 0.001(6) -0.003(6) C(50) 0.026(7) 0.019(8) 0.033(6) -0.017(7) -0.017(5) -0.002(6) C(51) 0.023(9) 0.047(9) 0.017(7) 0.004(8) 0.004(5) -0.017(6) C(52) 0.020(7) 0.024(8) 0.028(8) 0.013(7) 0.011(5) -0.006(6) C(53) 0.026(10) 0.030(8) 0.045(8) -0.005(8) -0.009(7) -0.020(6) C(54) 0.029(6) 0.007(7) 0.025(7) -0.032(7) -0.001(6) 0.002(5) C(55) 0.07(1) 0.025(9) 0.006(7) 0.001(9) -0.003(8) -0.001(6) C(56) 0.04(1) -0.007(5) 0.051(9) -0.044(6) 0.006(8) -0.009(5) C(57) 0.044(7) 0.010(8) 0.006(7) -0.003(7) -0.006(6) 0.017(5) C(58) 0.042(7) 0.032(8) 0.001(6) 0.006(6) -0.024(6) 0.013(5) C(59) 0.043(9) 0.043(9) 0.004(7) -0.015(7) 0.007(6) -0.007(6) C(60) 0.037(9) 0.028(9) 0.029(9) -0.001(7) -0.004(7) 0.002(7) C(61) 0.028(10) 0.018(8) 0.030(9) 0.003(7) -0.007(6) 0.013(6) C(62) 0.023(7) 0.057(8) 0.041(6) 0.021(6) -0.026(5) -0.048(5) C(63) 0.04(1) 0.022(8) 0.018(7) -0.008(8) -0.010(6) 0.009(6) C(64) 0.037(9) 0.040(10) 0.033(7) 0.000(7) 0.006(6) -0.009(7) C(65) 0.016(8) 0.034(8) 0.052(8) 0.013(7) -0.019(6) -0.023(6) C(66) 0.015(8) 0.049(9) 0.053(9) 0.009(6) -0.012(6) -0.041(6) C(67) 0.038(8) 0.021(7) 0.024(6) 0.011(6) -0.006(6) -0.017(5) C(68) 0.037(8) 0.010(7) 0.050(7) 0.008(6) -0.019(6) -0.015(6) C(69) 0.013(9) 0.026(6) 0.050(7) 0.003(7) -0.012(7) -0.021(5) C(70) 0.05(1) 0.034(7) 0.022(6) 0.011(8) -0.004(8) -0.014(5) C(71) 0.06(1) 0.044(7) 0.021(6) 0.003(9) -0.015(8) -0.010(6) C(72) 0.06(1) 0.053(7) 0.025(7) 0.018(9) -0.034(8) -0.027(5) C(73) 0.07(1) 0.059(7) 0.038(7) 0.00(1) -0.02(1) -0.015(6) C(74) 0.07(1) 0.018(8) 0.037(7) 0.008(9) -0.024(9) -0.002(7) C(75) 0.09(1) 0.051(10) 0.039(9) -0.016(10) -0.02(1) 0.009(8) C(76) 0.14(2) 0.08(2) 0.042(9) -0.05(1) -0.04(1) 0.00(1) C(77) 0.12(2) 0.06(1) 0.05(1) 0.02(1) -0.01(1) 0.02(1) C(78) 0.10(2) 0.04(1) 0.09(2) -0.08(1) -0.02(1) 0.03(1) C(79) 0.12(2) 0.069(9) 0.12(1) -0.01(1) -0.01(1) -0.083(7) C(80) 0.66(5) 0.13(2) 0.11(1) 0.20(2) -0.27(2) -0.103(9) C(81) 0.09(2) 0.08(1) 0.10(1) 0.00(1) -0.05(1) -0.063(8) C(82) 0.12(2) 0.04(1) 0.13(2) 0.01(1) 0.02(2) -0.04(1) C(83) 0.07(1) 0.055(6) 0.047(7) 0.015(10) 0.000(9) -0.045(5) C(84) 0.008(9) 0.057(6) 0.025(7) -0.002(7) 0.018(7) -0.034(5) C(85) 0.06(1) 0.07(1) 0.04(1) 0.02(1) 0.014(9) -0.010(10) C(86) 0.08(2) 0.036(7) 0.017(7) 0.013(10) 0.005(8) -0.011(6) C(87) 0.06(1) 0.035(7) 0.046(9) 0.028(8) -0.015(8) -0.015(6) C(88) 0.05(1) 0.019(8) 0.048(8) 0.008(8) -0.013(8) -0.005(6) C(89) 0.036(9) 0.035(6) 0.044(10) 0.003(9) 0.024(8) 0.005(7) C(90) 0.03(1) 0.033(6) 0.018(6) -0.002(7) -0.004(7) -0.011(5) C(91) 0.035(9) 0.06(1) 0.10(2) 0.00(1) 0.01(1) -0.04(1) C(92) 0.05(1) 0.024(8) 0.08(1) -0.026(9) 0.02(1) -0.034(7) C(93) 0.12(2) 0.05(1) 0.049(10) 0.02(1) 0.02(1) -0.021(7) C(94) 0.15(2) 0.11(2) 0.04(1) 0.06(2) 0.02(1) 0.02(1) C(95) 0.17(3) 0.04(1) 0.06(1) -0.02(2) 0.03(2) -0.013(9) C(96) 0.12(2) 0.21(3) 0.10(2) -0.11(2) 0.08(2) -0.10(2) #------------------------------------------------------------------------------ _computing_data_collection CRYSTALCLEAR _computing_cell_refinement CRYSTALCLEAR _computing_data_reduction 'teXsan Ver. 1.11' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.11' _computing_molecular_graphics ? #------------------------------------------------------------------------------ _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 Hg(1) Cl(1) 2.279(8) . . yes Hg(1) C(3) 1.95(2) . . yes Hg(2) Cl(2) 2.31(2) . . yes Hg(2) C(13) 2.04(2) . . yes Hg(2) C(35) 2.69(3) . . yes Hg(3) Cl(3) 2.299(6) . . yes Hg(3) C(50) 2.04(2) . . yes Ni(1) N(1) 1.95(2) . . yes Ni(1) N(2) 1.98(1) . . yes Ni(1) N(3) 1.97(2) . . yes Ni(1) N(4) 1.93(1) . . yes Ni(2) N(5) 1.89(1) . . yes Ni(2) N(6) 1.95(2) . . yes Ni(2) N(7) 1.96(1) . . yes Ni(2) N(8) 1.95(2) . . yes N(1) C(1) 1.40(3) . . yes N(1) C(4) 1.38(2) . . yes N(2) C(6) 1.40(2) . . yes N(2) C(9) 1.33(3) . . yes N(3) C(11) 1.36(3) . . yes N(3) C(14) 1.32(2) . . yes N(4) C(16) 1.37(2) . . yes N(4) C(19) 1.38(3) . . yes N(5) C(49) 1.41(2) . . yes N(5) C(52) 1.38(3) . . yes N(6) C(54) 1.34(2) . . yes N(6) C(57) 1.38(2) . . yes N(7) C(59) 1.35(2) . . yes N(7) C(62) 1.38(2) . . yes N(8) C(64) 1.34(3) . . yes N(8) C(67) 1.39(2) . . yes C(1) C(2) 1.40(3) . . yes C(1) C(20) 1.40(2) . . yes C(2) C(3) 1.38(3) . . yes C(3) C(4) 1.47(3) . . yes C(4) C(5) 1.36(3) . . yes C(5) C(6) 1.39(3) . . yes C(5) C(21) 1.50(2) . . yes C(6) C(7) 1.44(3) . . yes C(7) C(8) 1.34(3) . . yes C(8) C(9) 1.44(3) . . yes C(9) C(10) 1.40(3) . . yes C(10) C(11) 1.38(3) . . yes C(11) C(12) 1.47(3) . . yes C(12) C(13) 1.35(3) . . yes C(13) C(14) 1.50(3) . . yes C(14) C(15) 1.38(3) . . yes C(15) C(16) 1.41(3) . . yes C(15) C(35) 1.55(3) . . yes C(16) C(17) 1.40(3) . . yes C(17) C(18) 1.33(3) . . yes C(18) C(19) 1.41(3) . . yes C(19) C(20) 1.38(3) . . yes C(21) C(22) 1.36(3) . . yes C(21) C(26) 1.44(3) . . yes C(22) C(23) 1.41(3) . . yes C(23) C(24) 1.37(3) . . yes C(23) C(27) 1.56(3) . . yes C(24) C(25) 1.39(3) . . yes C(25) C(26) 1.39(3) . . yes C(25) C(31) 1.59(3) . . yes C(27) C(28) 1.57(3) . . yes C(27) C(29) 1.54(3) . . yes C(27) C(30) 1.50(3) . . yes C(31) C(32) 1.52(3) . . yes C(31) C(33) 1.57(3) . . yes C(31) C(34) 1.54(3) . . yes C(35) C(36) 1.40(3) . . yes C(35) C(40) 1.41(3) . . yes C(36) C(37) 1.37(3) . . yes C(37) C(38) 1.40(3) . . yes C(37) C(41) 1.48(3) . . yes C(38) C(39) 1.38(3) . . yes C(39) C(40) 1.39(3) . . yes C(39) C(45) 1.51(3) . . yes C(41) C(42) 1.64(6) . . yes C(41) C(43) 1.41(5) . . yes C(41) C(44) 1.52(3) . . yes C(45) C(46) 1.27(5) . . yes C(45) C(47) 1.35(7) . . yes C(45) C(48) 1.41(5) . . yes C(49) C(50) 1.46(2) . . yes C(49) C(68) 1.38(3) . . yes C(50) C(51) 1.35(3) . . yes C(51) C(52) 1.44(2) . . yes C(52) C(53) 1.40(3) . . yes C(53) C(54) 1.39(2) . . yes C(54) C(55) 1.39(3) . . yes C(55) C(56) 1.29(3) . . yes C(56) C(57) 1.46(3) . . yes C(57) C(58) 1.40(3) . . yes C(58) C(59) 1.42(3) . . yes C(58) C(83) 1.48(2) . . yes C(59) C(60) 1.43(3) . . yes C(60) C(61) 1.35(3) . . yes C(61) C(62) 1.46(2) . . yes C(62) C(63) 1.34(2) . . yes C(63) C(64) 1.40(2) . . yes C(64) C(65) 1.45(3) . . yes C(65) C(66) 1.33(2) . . yes C(66) C(67) 1.38(3) . . yes C(67) C(68) 1.42(2) . . yes C(68) C(69) 1.52(3) . . yes C(69) C(70) 1.37(2) . . yes C(69) C(74) 1.40(3) . . yes C(70) C(71) 1.42(2) . . yes C(71) C(72) 1.39(3) . . yes C(71) C(75) 1.53(3) . . yes C(72) C(73) 1.34(3) . . yes C(73) C(74) 1.42(3) . . yes C(73) C(79) 1.54(3) . . yes C(75) C(76) 1.47(3) . . yes C(75) C(77) 1.52(4) . . yes C(75) C(78) 1.52(4) . . yes C(79) C(80) 1.44(4) . . yes C(79) C(81) 1.52(3) . . yes C(79) C(82) 1.54(4) . . yes C(83) C(84) 1.36(2) . . yes C(83) C(88) 1.35(3) . . yes C(84) C(90) 1.41(2) . . yes C(85) C(89) 1.49(4) . . yes C(86) C(87) 1.35(2) . . yes C(86) C(90) 1.40(2) . . yes C(87) C(88) 1.41(3) . . yes C(87) C(93) 1.59(3) . . yes C(89) C(90) 1.57(3) . . yes C(89) C(91) 1.54(3) . . yes C(89) C(92) 1.53(3) . . yes C(93) C(94) 1.50(4) . . yes C(93) C(95) 1.52(3) . . yes C(93) C(96) 1.55(5) . . 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(1) Hg(1) C(3) 177.6(6) . . . yes Cl(2) Hg(2) C(13) 172.2(9) . . . yes Cl(2) Hg(2) C(35) 111.4(9) . . . yes C(13) Hg(2) C(35) 76.2(7) . . . yes Cl(3) Hg(3) C(50) 177.2(6) . . . yes N(1) Ni(1) N(2) 89.2(6) . . . yes N(1) Ni(1) N(3) 177.8(6) . . . yes N(1) Ni(1) N(4) 92.3(7) . . . yes N(2) Ni(1) N(3) 89.9(7) . . . yes N(2) Ni(1) N(4) 178.4(7) . . . yes N(3) Ni(1) N(4) 88.6(7) . . . yes N(5) Ni(2) N(6) 91.8(7) . . . yes N(5) Ni(2) N(7) 177.2(6) . . . yes N(5) Ni(2) N(8) 89.1(7) . . . yes N(6) Ni(2) N(7) 88.6(6) . . . yes N(6) Ni(2) N(8) 179.0(6) . . . yes N(7) Ni(2) N(8) 90.6(6) . . . yes Ni(1) N(1) C(1) 124(1) . . . yes Ni(1) N(1) C(4) 129(1) . . . yes C(1) N(1) C(4) 105(1) . . . yes Ni(1) N(2) C(6) 125(1) . . . yes Ni(1) N(2) C(9) 127(1) . . . yes C(6) N(2) C(9) 107(1) . . . yes Ni(1) N(3) C(11) 124(1) . . . yes Ni(1) N(3) C(14) 128(1) . . . yes C(11) N(3) C(14) 106(1) . . . yes Ni(1) N(4) C(16) 130(1) . . . yes Ni(1) N(4) C(19) 126(1) . . . yes C(16) N(4) C(19) 103(1) . . . yes Ni(2) N(5) C(49) 129(1) . . . yes Ni(2) N(5) C(52) 125(1) . . . yes C(49) N(5) C(52) 104(1) . . . yes Ni(2) N(6) C(54) 125(1) . . . yes Ni(2) N(6) C(57) 127(1) . . . yes C(54) N(6) C(57) 106(1) . . . yes Ni(2) N(7) C(59) 127(1) . . . yes Ni(2) N(7) C(62) 125(1) . . . yes C(59) N(7) C(62) 106(1) . . . yes Ni(2) N(8) C(64) 126(1) . . . yes Ni(2) N(8) C(67) 128(1) . . . yes C(64) N(8) C(67) 105(1) . . . yes N(1) C(1) C(2) 109(1) . . . yes N(1) C(1) C(20) 125(1) . . . yes C(2) C(1) C(20) 124(1) . . . yes C(1) C(2) C(3) 110(1) . . . yes Hg(1) C(3) C(2) 125(1) . . . yes Hg(1) C(3) C(4) 129(1) . . . yes C(2) C(3) C(4) 103(1) . . . yes N(1) C(4) C(3) 110(1) . . . yes N(1) C(4) C(5) 124(1) . . . yes C(3) C(4) C(5) 124(1) . . . yes C(4) C(5) C(6) 122(1) . . . yes C(4) C(5) C(21) 118(1) . . . yes C(6) C(5) C(21) 118(1) . . . yes N(2) C(6) C(5) 126(1) . . . yes N(2) C(6) C(7) 107(1) . . . yes C(5) C(6) C(7) 126(1) . . . yes C(6) C(7) C(8) 108(1) . . . yes C(7) C(8) C(9) 105(2) . . . yes N(2) C(9) C(8) 111(1) . . . yes N(2) C(9) C(10) 127(1) . . . yes C(8) C(9) C(10) 121(2) . . . yes C(9) C(10) C(11) 119(2) . . . yes N(3) C(11) C(10) 129(1) . . . yes N(3) C(11) C(12) 109(1) . . . yes C(10) C(11) C(12) 121(2) . . . yes C(11) C(12) C(13) 109(1) . . . yes Hg(2) C(13) C(12) 137(1) . . . yes Hg(2) C(13) C(14) 120(1) . . . yes C(12) C(13) C(14) 101(1) . . . yes N(3) C(14) C(13) 113(1) . . . yes N(3) C(14) C(15) 123(2) . . . yes C(13) C(14) C(15) 122(1) . . . yes C(14) C(15) C(16) 125(1) . . . yes C(14) C(15) C(35) 118(1) . . . yes C(16) C(15) C(35) 115(1) . . . yes N(4) C(16) C(15) 120(1) . . . yes N(4) C(16) C(17) 113(1) . . . yes C(15) C(16) C(17) 125(1) . . . yes C(16) C(17) C(18) 104(1) . . . yes C(17) C(18) C(19) 108(1) . . . yes N(4) C(19) C(18) 109(1) . . . yes N(4) C(19) C(20) 126(1) . . . yes C(18) C(19) C(20) 123(2) . . . yes C(1) C(20) C(19) 122(1) . . . yes C(5) C(21) C(22) 121(1) . . . yes C(5) C(21) C(26) 119(1) . . . yes C(22) C(21) C(26) 119(1) . . . yes C(21) C(22) C(23) 122(1) . . . yes C(22) C(23) C(24) 117(1) . . . yes C(22) C(23) C(27) 118(1) . . . yes C(24) C(23) C(27) 124(1) . . . yes C(23) C(24) C(25) 122(1) . . . yes C(24) C(25) C(26) 120(1) . . . yes C(24) C(25) C(31) 120(1) . . . yes C(26) C(25) C(31) 118(1) . . . yes C(21) C(26) C(25) 117(1) . . . yes C(23) C(27) C(28) 112(2) . . . yes C(23) C(27) C(29) 109(1) . . . yes C(23) C(27) C(30) 112(1) . . . yes C(28) C(27) C(29) 107(1) . . . yes C(28) C(27) C(30) 107(1) . . . yes C(29) C(27) C(30) 108(2) . . . yes C(25) C(31) C(32) 103(1) . . . yes C(25) C(31) C(33) 108(1) . . . yes C(25) C(31) C(34) 112(1) . . . yes C(32) C(31) C(33) 113(1) . . . yes C(32) C(31) C(34) 109(2) . . . yes C(33) C(31) C(34) 108(1) . . . yes Hg(2) C(35) C(15) 100(1) . . . yes Hg(2) C(35) C(36) 81(1) . . . yes Hg(2) C(35) C(40) 89(1) . . . yes C(15) C(35) C(36) 118(1) . . . yes C(15) C(35) C(40) 119(1) . . . yes C(36) C(35) C(40) 122(1) . . . yes C(35) C(36) C(37) 116(1) . . . yes C(36) C(37) C(38) 122(2) . . . yes C(36) C(37) C(41) 115(2) . . . yes C(38) C(37) C(41) 122(2) . . . yes C(37) C(38) C(39) 120(2) . . . yes C(38) C(39) C(40) 119(2) . . . yes C(38) C(39) C(45) 119(1) . . . yes C(40) C(39) C(45) 121(2) . . . yes C(35) C(40) C(39) 118(2) . . . yes C(37) C(41) C(42) 106(2) . . . yes C(37) C(41) C(43) 112(2) . . . yes C(37) C(41) C(44) 120(2) . . . yes C(42) C(41) C(43) 105(3) . . . yes C(42) C(41) C(44) 95(2) . . . yes C(43) C(41) C(44) 113(3) . . . yes C(39) C(45) C(46) 114(2) . . . yes C(39) C(45) C(47) 113(3) . . . yes C(39) C(45) C(48) 116(1) . . . yes C(46) C(45) C(47) 90(4) . . . yes C(46) C(45) C(48) 109(4) . . . yes C(47) C(45) C(48) 109(4) . . . yes N(5) C(49) C(50) 109(1) . . . yes N(5) C(49) C(68) 125(1) . . . yes C(50) C(49) C(68) 124(1) . . . yes Hg(3) C(50) C(49) 127(1) . . . yes Hg(3) C(50) C(51) 125(1) . . . yes C(49) C(50) C(51) 106(1) . . . yes C(50) C(51) C(52) 107(1) . . . yes N(5) C(52) C(51) 111(1) . . . yes N(5) C(52) C(53) 126(1) . . . yes C(51) C(52) C(53) 120(1) . . . yes C(52) C(53) C(54) 119(1) . . . yes N(6) C(54) C(53) 127(1) . . . yes N(6) C(54) C(55) 109(1) . . . yes C(53) C(54) C(55) 122(1) . . . yes C(54) C(55) C(56) 109(2) . . . yes C(55) C(56) C(57) 106(1) . . . yes N(6) C(57) C(56) 107(1) . . . yes N(6) C(57) C(58) 123(1) . . . yes C(56) C(57) C(58) 127(1) . . . yes C(57) C(58) C(59) 121(1) . . . yes C(57) C(58) C(83) 117(1) . . . yes C(59) C(58) C(83) 120(1) . . . yes N(7) C(59) C(58) 125(1) . . . yes N(7) C(59) C(60) 111(1) . . . yes C(58) C(59) C(60) 123(1) . . . yes C(59) C(60) C(61) 106(1) . . . yes C(60) C(61) C(62) 107(1) . . . yes N(7) C(62) C(61) 108(1) . . . yes N(7) C(62) C(63) 126(1) . . . yes C(61) C(62) C(63) 124(1) . . . yes C(62) C(63) C(64) 121(1) . . . yes N(8) C(64) C(63) 127(2) . . . yes N(8) C(64) C(65) 109(1) . . . yes C(63) C(64) C(65) 122(2) . . . yes C(64) C(65) C(66) 106(1) . . . yes C(65) C(66) C(67) 108(1) . . . yes N(8) C(67) C(66) 110(1) . . . yes N(8) C(67) C(68) 124(1) . . . yes C(66) C(67) C(68) 125(1) . . . yes C(49) C(68) C(67) 120(1) . . . yes C(49) C(68) C(69) 119(1) . . . yes C(67) C(68) C(69) 119(1) . . . yes C(68) C(69) C(70) 117(1) . . . yes C(68) C(69) C(74) 120(1) . . . yes C(70) C(69) C(74) 122(1) . . . yes C(69) C(70) C(71) 118(1) . . . yes C(70) C(71) C(72) 117(1) . . . yes C(70) C(71) C(75) 120(1) . . . yes C(72) C(71) C(75) 121(1) . . . yes C(71) C(72) C(73) 125(1) . . . yes C(72) C(73) C(74) 116(1) . . . yes C(72) C(73) C(79) 124(1) . . . yes C(74) C(73) C(79) 118(1) . . . yes C(69) C(74) C(73) 119(1) . . . yes C(71) C(75) C(76) 113(2) . . . yes C(71) C(75) C(77) 108(1) . . . yes C(71) C(75) C(78) 107(2) . . . yes C(76) C(75) C(77) 111(2) . . . yes C(76) C(75) C(78) 108(2) . . . yes C(77) C(75) C(78) 107(2) . . . yes C(73) C(79) C(80) 109(2) . . . yes C(73) C(79) C(81) 113(1) . . . yes C(73) C(79) C(82) 106(2) . . . yes C(80) C(79) C(81) 108(2) . . . yes C(80) C(79) C(82) 109(2) . . . yes C(81) C(79) C(82) 109(2) . . . yes C(58) C(83) C(84) 116(1) . . . yes C(58) C(83) C(88) 125(1) . . . yes C(84) C(83) C(88) 118(1) . . . yes C(83) C(84) C(90) 122(1) . . . yes C(87) C(86) C(90) 120(1) . . . yes C(86) C(87) C(88) 120(1) . . . yes C(86) C(87) C(93) 121(1) . . . yes C(88) C(87) C(93) 118(1) . . . yes C(83) C(88) C(87) 120(1) . . . yes C(85) C(89) C(90) 107(2) . . . yes C(85) C(89) C(91) 105(1) . . . yes C(85) C(89) C(92) 110(1) . . . yes C(90) C(89) C(91) 109(1) . . . yes C(90) C(89) C(92) 112(1) . . . yes C(91) C(89) C(92) 109(2) . . . yes C(84) C(90) C(86) 117(1) . . . yes C(84) C(90) C(89) 121(1) . . . yes C(86) C(90) C(89) 121(1) . . . yes C(87) C(93) C(94) 112(2) . . . yes C(87) C(93) C(95) 111(1) . . . yes C(87) C(93) C(96) 110(2) . . . yes C(94) C(93) C(95) 112(2) . . . yes C(94) C(93) C(96) 104(2) . . . yes C(95) C(93) C(96) 104(2) . . . yes #------------------------------------------------------------------------------ loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag Hg(1) C(3) C(2) C(1) -177(1) . . . . yes Hg(1) C(3) C(4) N(1) 177(1) . . . . yes Hg(1) C(3) C(4) C(5) -11(2) . . . . yes Hg(2) C(13) C(12) C(11) -171(1) . . . . yes Hg(2) C(13) C(14) N(3) 173(1) . . . . yes Hg(2) C(13) C(14) C(15) -13(2) . . . . yes Hg(2) C(35) C(15) C(14) -14(1) . . . . yes Hg(2) C(35) C(15) C(16) 172(1) . . . . yes Hg(2) C(35) C(36) C(37) -83(2) . . . . yes Hg(2) C(35) C(40) C(39) 80(2) . . . . yes Hg(3) C(50) C(49) N(5) 175(1) . . . . yes Hg(3) C(50) C(49) C(68) 0(2) . . . . yes Hg(3) C(50) C(51) C(52) -174(1) . . . . yes Ni(1) N(1) C(1) C(2) 179(1) . . . . yes Ni(1) N(1) C(1) C(20) 8(2) . . . . yes Ni(1) N(1) C(4) C(3) 178(1) . . . . yes Ni(1) N(1) C(4) C(5) 7(2) . . . . yes Ni(1) N(2) C(6) C(5) -3(2) . . . . yes Ni(1) N(2) C(6) C(7) 175(1) . . . . yes Ni(1) N(2) C(9) C(8) -178(1) . . . . yes Ni(1) N(2) C(9) C(10) -3(2) . . . . yes Ni(1) N(3) C(11) C(10) 7(2) . . . . yes Ni(1) N(3) C(11) C(12) -179(1) . . . . yes Ni(1) N(3) C(14) C(13) -178(1) . . . . yes Ni(1) N(3) C(14) C(15) 8(2) . . . . yes Ni(1) N(4) C(16) C(15) -5(2) . . . . yes Ni(1) N(4) C(16) C(17) -176(1) . . . . yes Ni(1) N(4) C(19) C(18) -179(1) . . . . yes Ni(1) N(4) C(19) C(20) -11(2) . . . . yes Ni(2) N(5) C(49) C(50) -173(1) . . . . yes Ni(2) N(5) C(49) C(68) 1(2) . . . . yes Ni(2) N(5) C(52) C(51) 174(1) . . . . yes Ni(2) N(5) C(52) C(53) -16(2) . . . . yes Ni(2) N(6) C(54) C(53) -4(2) . . . . yes Ni(2) N(6) C(54) C(55) 178(1) . . . . yes Ni(2) N(6) C(57) C(56) -173(1) . . . . yes Ni(2) N(6) C(57) C(58) 17(2) . . . . yes Ni(2) N(7) C(59) C(58) -4(2) . . . . yes Ni(2) N(7) C(59) C(60) 179(1) . . . . yes Ni(2) N(7) C(62) C(61) 178(1) . . . . yes Ni(2) N(7) C(62) C(63) -6(2) . . . . yes Ni(2) N(8) C(64) C(63) 3(2) . . . . yes Ni(2) N(8) C(64) C(65) 177(1) . . . . yes Ni(2) N(8) C(67) C(66) -177(1) . . . . yes Ni(2) N(8) C(67) C(68) 11(2) . . . . yes Cl(1) Hg(1) C(3) C(2) -42(16) . . . . yes Cl(1) Hg(1) C(3) C(4) 144(14) . . . . yes Cl(2) Hg(2) C(13) C(12) 7(8) . . . . yes Cl(2) Hg(2) C(13) C(14) -166(6) . . . . yes Cl(2) Hg(2) C(35) C(15) -176(1) . . . . yes Cl(2) Hg(2) C(35) C(36) 66(1) . . . . yes Cl(2) Hg(2) C(35) C(40) -56(1) . . . . yes Cl(3) Hg(3) C(50) C(49) -179(9) . . . . yes Cl(3) Hg(3) C(50) C(51) -4(11) . . . . yes N(1) Ni(1) N(2) C(6) 11(1) . . . . yes N(1) Ni(1) N(2) C(9) -170(1) . . . . yes N(1) Ni(1) N(3) C(11) -78(17) . . . . yes N(1) Ni(1) N(3) C(14) 100(16) . . . . yes N(1) Ni(1) N(4) C(16) -165(1) . . . . yes N(1) Ni(1) N(4) C(19) 13(1) . . . . yes N(1) C(1) C(2) C(3) 1(2) . . . . yes N(1) C(1) C(20) C(19) 0(3) . . . . yes N(1) C(4) C(3) C(2) 3(2) . . . . yes N(1) C(4) C(5) C(6) 6(2) . . . . yes N(1) C(4) C(5) C(21) -172(1) . . . . yes N(2) Ni(1) N(1) C(1) 167(1) . . . . yes N(2) Ni(1) N(1) C(4) -14(1) . . . . yes N(2) Ni(1) N(3) C(11) -12(1) . . . . yes N(2) Ni(1) N(3) C(14) 166(1) . . . . yes N(2) Ni(1) N(4) C(16) 36(20) . . . . yes N(2) Ni(1) N(4) C(19) -144(19) . . . . yes N(2) C(6) C(5) C(4) -8(2) . . . . yes N(2) C(6) C(5) C(21) 170(1) . . . . yes N(2) C(6) C(7) C(8) 4(2) . . . . yes N(2) C(9) C(8) C(7) 3(2) . . . . yes N(2) C(9) C(10) C(11) -7(3) . . . . yes N(3) Ni(1) N(1) C(1) -126(16) . . . . yes N(3) Ni(1) N(1) C(4) 51(17) . . . . yes N(3) Ni(1) N(2) C(6) -166(1) . . . . yes N(3) Ni(1) N(2) C(9) 11(1) . . . . yes N(3) Ni(1) N(4) C(16) 12(1) . . . . yes N(3) Ni(1) N(4) C(19) -168(1) . . . . yes N(3) C(11) C(10) C(9) 5(3) . . . . yes N(3) C(11) C(12) C(13) -3(2) . . . . yes N(3) C(14) C(13) C(12) -2(2) . . . . yes N(3) C(14) C(15) C(16) 5(2) . . . . yes N(3) C(14) C(15) C(35) -167(1) . . . . yes N(4) Ni(1) N(1) C(1) -11(1) . . . . yes N(4) Ni(1) N(1) C(4) 166(1) . . . . yes N(4) Ni(1) N(2) C(6) 169(18) . . . . yes N(4) Ni(1) N(2) C(9) -12(20) . . . . yes N(4) Ni(1) N(3) C(11) 166(1) . . . . yes N(4) Ni(1) N(3) C(14) -14(1) . . . . yes N(4) C(16) C(15) C(14) -6(2) . . . . yes N(4) C(16) C(15) C(35) 166(1) . . . . yes N(4) C(16) C(17) C(18) -6(2) . . . . yes N(4) C(19) C(18) C(17) -3(2) . . . . yes N(4) C(19) C(20) C(1) 2(3) . . . . yes N(5) Ni(2) N(6) C(54) -9(1) . . . . yes N(5) Ni(2) N(6) C(57) 157(1) . . . . yes N(5) Ni(2) N(7) C(59) 116(14) . . . . yes N(5) Ni(2) N(7) C(62) -70(15) . . . . yes N(5) Ni(2) N(8) C(64) 165(1) . . . . yes N(5) Ni(2) N(8) C(67) -16(1) . . . . yes N(5) C(49) C(50) C(51) 0(1) . . . . yes N(5) C(49) C(68) C(67) -11(2) . . . . yes N(5) C(49) C(68) C(69) 166(1) . . . . yes N(5) C(52) C(51) C(50) -1(1) . . . . yes N(5) C(52) C(53) C(54) -2(2) . . . . yes N(6) Ni(2) N(5) C(49) -169(1) . . . . yes N(6) Ni(2) N(5) C(52) 19(1) . . . . yes N(6) Ni(2) N(7) C(59) 19(1) . . . . yes N(6) Ni(2) N(7) C(62) -167(1) . . . . yes N(6) Ni(2) N(8) C(64) -45(31) . . . . yes N(6) Ni(2) N(8) C(67) 133(30) . . . . yes N(6) C(54) C(53) C(52) 13(2) . . . . yes N(6) C(54) C(55) C(56) -9(2) . . . . yes N(6) C(57) C(56) C(55) -1(1) . . . . yes N(6) C(57) C(58) C(59) 6(2) . . . . yes N(6) C(57) C(58) C(83) -174(1) . . . . yes N(7) Ni(2) N(5) C(49) 93(15) . . . . yes N(7) Ni(2) N(5) C(52) -77(15) . . . . yes N(7) Ni(2) N(6) C(54) 167(1) . . . . yes N(7) Ni(2) N(6) C(57) -25(1) . . . . yes N(7) Ni(2) N(8) C(64) -11(1) . . . . yes N(7) Ni(2) N(8) C(67) 166(1) . . . . yes N(7) C(59) C(58) C(57) -12(2) . . . . yes N(7) C(59) C(58) C(83) 167(1) . . . . yes N(7) C(59) C(60) C(61) -1(2) . . . . yes N(7) C(62) C(61) C(60) 5(2) . . . . yes N(7) C(62) C(63) C(64) -6(2) . . . . yes N(8) Ni(2) N(5) C(49) 10(1) . . . . yes N(8) Ni(2) N(5) C(52) -161(1) . . . . yes N(8) Ni(2) N(6) C(54) -159(30) . . . . yes N(8) Ni(2) N(6) C(57) 8(31) . . . . yes N(8) Ni(2) N(7) C(59) -160(1) . . . . yes N(8) Ni(2) N(7) C(62) 13(1) . . . . yes N(8) C(64) C(63) C(62) 8(3) . . . . yes N(8) C(64) C(65) C(66) 0(2) . . . . yes N(8) C(67) C(66) C(65) 0(2) . . . . yes N(8) C(67) C(68) C(49) 4(2) . . . . yes N(8) C(67) C(68) C(69) -173(1) . . . . yes C(1) N(1) C(4) C(3) -2(1) . . . . yes C(1) N(1) C(4) C(5) -173(1) . . . . yes C(1) C(2) C(3) C(4) -2(2) . . . . yes C(1) C(20) C(19) C(18) 169(1) . . . . yes C(2) C(1) N(1) C(4) 0(1) . . . . yes C(2) C(1) C(20) C(19) -171(1) . . . . yes C(2) C(3) C(4) C(5) 174(1) . . . . yes C(3) C(2) C(1) C(20) 173(1) . . . . yes C(3) C(4) C(5) C(6) -163(1) . . . . yes C(3) C(4) C(5) C(21) 17(2) . . . . yes C(4) N(1) C(1) C(20) -170(1) . . . . yes C(4) C(5) C(6) C(7) 172(1) . . . . yes C(4) C(5) C(21) C(22) 75(2) . . . . yes C(4) C(5) C(21) C(26) -110(2) . . . . yes C(5) C(6) N(2) C(9) 178(1) . . . . yes C(5) C(6) C(7) C(8) -176(1) . . . . yes C(5) C(21) C(22) C(23) 178(1) . . . . yes C(5) C(21) C(26) C(25) 179(1) . . . . yes C(6) N(2) C(9) C(8) 0(2) . . . . yes C(6) N(2) C(9) C(10) 174(1) . . . . yes C(6) C(5) C(21) C(22) -104(2) . . . . yes C(6) C(5) C(21) C(26) 70(2) . . . . yes C(6) C(7) C(8) C(9) -4(2) . . . . yes C(7) C(6) N(2) C(9) -2(1) . . . . yes C(7) C(6) C(5) C(21) -8(2) . . . . yes C(7) C(8) C(9) C(10) -172(1) . . . . yes C(8) C(9) C(10) C(11) 167(1) . . . . yes C(9) C(10) C(11) C(12) -167(1) . . . . yes C(10) C(11) N(3) C(14) -172(1) . . . . yes C(10) C(11) C(12) C(13) 170(1) . . . . yes C(11) N(3) C(14) C(13) 0(1) . . . . yes C(11) N(3) C(14) C(15) -172(1) . . . . yes C(11) C(12) C(13) C(14) 3(1) . . . . yes C(12) C(11) N(3) C(14) 1(1) . . . . yes C(12) C(13) Hg(2) C(35) 176(2) . . . . yes C(12) C(13) C(14) C(15) 170(1) . . . . yes C(13) Hg(2) C(35) C(15) 5(1) . . . . yes C(13) Hg(2) C(35) C(36) -111(1) . . . . yes C(13) Hg(2) C(35) C(40) 125(1) . . . . yes C(13) C(14) C(15) C(16) -167(1) . . . . yes C(13) C(14) C(15) C(35) 19(2) . . . . yes C(14) C(13) Hg(2) C(35) 2(1) . . . . yes C(14) C(15) C(16) C(17) 163(1) . . . . yes C(14) C(15) C(35) C(36) 72(2) . . . . yes C(14) C(15) C(35) C(40) -109(2) . . . . yes C(15) C(16) N(4) C(19) 175(1) . . . . yes C(15) C(16) C(17) C(18) -177(1) . . . . yes C(15) C(35) C(36) C(37) 179(2) . . . . yes C(15) C(35) C(40) C(39) -178(2) . . . . yes C(16) N(4) C(19) C(18) 0(2) . . . . yes C(16) N(4) C(19) C(20) 167(1) . . . . yes C(16) C(15) C(35) C(36) -101(2) . . . . yes C(16) C(15) C(35) C(40) 77(2) . . . . yes C(16) C(17) C(18) C(19) 5(2) . . . . yes C(17) C(16) N(4) C(19) 4(2) . . . . yes C(17) C(16) C(15) C(35) -23(2) . . . . yes C(17) C(18) C(19) C(20) -172(1) . . . . yes C(21) C(22) C(23) C(24) -2(3) . . . . yes C(21) C(22) C(23) C(27) 177(2) . . . . yes C(21) C(26) C(25) C(24) 6(3) . . . . yes C(21) C(26) C(25) C(31) -179(1) . . . . yes C(22) C(21) C(26) C(25) -6(3) . . . . yes C(22) C(23) C(24) C(25) 1(3) . . . . yes C(22) C(23) C(27) C(28) 56(2) . . . . yes C(22) C(23) C(27) C(29) -62(2) . . . . yes C(22) C(23) C(27) C(30) 177(2) . . . . yes C(23) C(22) C(21) C(26) 4(3) . . . . yes C(23) C(24) C(25) C(26) -4(3) . . . . yes C(23) C(24) C(25) C(31) -178(2) . . . . yes C(24) C(23) C(27) C(28) -123(2) . . . . yes C(24) C(23) C(27) C(29) 117(2) . . . . yes C(24) C(23) C(27) C(30) -2(3) . . . . yes C(24) C(25) C(31) C(32) -73(2) . . . . yes C(24) C(25) C(31) C(33) 47(3) . . . . yes C(24) C(25) C(31) C(34) 167(2) . . . . yes C(25) C(24) C(23) C(27) -178(2) . . . . yes C(26) C(25) C(31) C(32) 111(2) . . . . yes C(26) C(25) C(31) C(33) -127(2) . . . . yes C(26) C(25) C(31) C(34) -7(3) . . . . yes C(35) C(36) C(37) C(38) 2(4) . . . . yes C(35) C(36) C(37) C(41) -179(2) . . . . yes C(35) C(40) C(39) C(38) -4(4) . . . . yes C(35) C(40) C(39) C(45) 176(2) . . . . yes C(36) C(35) C(40) C(39) 0(4) . . . . yes C(36) C(37) C(38) C(39) -6(5) . . . . yes C(36) C(37) C(41) C(42) -123(3) . . . . yes C(36) C(37) C(41) C(43) 121(4) . . . . yes C(36) C(37) C(41) C(44) -15(5) . . . . yes C(37) C(36) C(35) C(40) 0(4) . . . . yes C(37) C(38) C(39) C(40) 7(4) . . . . yes C(37) C(38) C(39) C(45) -173(3) . . . . yes C(38) C(37) C(41) C(42) 54(4) . . . . yes C(38) C(37) C(41) C(43) -60(5) . . . . yes C(38) C(37) C(41) C(44) 162(3) . . . . yes C(38) C(39) C(45) C(46) 155(5) . . . . yes C(38) C(39) C(45) C(47) -102(4) . . . . yes C(38) C(39) C(45) C(48) 25(5) . . . . yes C(39) C(38) C(37) C(41) 175(3) . . . . yes C(40) C(39) C(45) C(46) -25(6) . . . . yes C(40) C(39) C(45) C(47) 76(5) . . . . yes C(40) C(39) C(45) C(48) -155(3) . . . . yes C(49) N(5) C(52) C(51) 1(1) . . . . yes C(49) N(5) C(52) C(53) 170(1) . . . . yes C(49) C(50) C(51) C(52) 1(1) . . . . yes C(49) C(68) C(67) C(66) -164(1) . . . . yes C(49) C(68) C(69) C(70) -64(2) . . . . yes C(49) C(68) C(69) C(74) 118(1) . . . . yes C(50) C(49) N(5) C(52) 0(1) . . . . yes C(50) C(49) C(68) C(67) 161(1) . . . . yes C(50) C(49) C(68) C(69) -19(2) . . . . yes C(50) C(51) C(52) C(53) -171(1) . . . . yes C(51) C(50) C(49) C(68) -175(1) . . . . yes C(51) C(52) C(53) C(54) 165(1) . . . . yes C(52) N(5) C(49) C(68) 173(1) . . . . yes C(52) C(53) C(54) C(55) -169(1) . . . . yes C(53) C(54) N(6) C(57) -174(1) . . . . yes C(53) C(54) C(55) C(56) 172(1) . . . . yes C(54) N(6) C(57) C(56) -4(1) . . . . yes C(54) N(6) C(57) C(58) -173(1) . . . . yes C(54) C(55) C(56) C(57) 6(1) . . . . yes C(55) C(54) N(6) C(57) 8(1) . . . . yes C(55) C(56) C(57) C(58) 166(1) . . . . yes C(56) C(57) C(58) C(59) -160(1) . . . . yes C(56) C(57) C(58) C(83) 19(2) . . . . yes C(57) C(58) C(59) C(60) 162(1) . . . . yes C(57) C(58) C(83) C(84) 61(2) . . . . yes C(57) C(58) C(83) C(88) -115(2) . . . . yes C(58) C(59) N(7) C(62) -179(1) . . . . yes C(58) C(59) C(60) C(61) -176(1) . . . . yes C(58) C(83) C(84) C(90) 178(1) . . . . yes C(58) C(83) C(88) C(87) -178(2) . . . . yes C(59) N(7) C(62) C(61) -6(1) . . . . yes C(59) N(7) C(62) C(63) 168(1) . . . . yes C(59) C(58) C(83) C(84) -119(2) . . . . yes C(59) C(58) C(83) C(88) 64(3) . . . . yes C(59) C(60) C(61) C(62) -2(2) . . . . yes C(60) C(59) N(7) C(62) 5(2) . . . . yes C(60) C(59) C(58) C(83) -17(2) . . . . yes C(60) C(61) C(62) C(63) -168(1) . . . . yes C(61) C(62) C(63) C(64) 167(1) . . . . yes C(62) C(63) C(64) C(65) -164(1) . . . . yes C(63) C(64) N(8) C(67) -175(1) . . . . yes C(63) C(64) C(65) C(66) 175(1) . . . . yes C(64) N(8) C(67) C(66) 0(1) . . . . yes C(64) N(8) C(67) C(68) -169(1) . . . . yes C(64) C(65) C(66) C(67) 0(2) . . . . yes C(65) C(64) N(8) C(67) -1(1) . . . . yes C(65) C(66) C(67) C(68) 170(1) . . . . yes C(66) C(67) C(68) C(69) 17(2) . . . . yes C(67) C(68) C(69) C(70) 113(1) . . . . yes C(67) C(68) C(69) C(74) -63(2) . . . . yes C(68) C(69) C(70) C(71) 179(1) . . . . yes C(68) C(69) C(74) C(73) 177(2) . . . . yes C(69) C(70) C(71) C(72) 3(3) . . . . yes C(69) C(70) C(71) C(75) -175(2) . . . . yes C(69) C(74) C(73) C(72) 2(3) . . . . yes C(69) C(74) C(73) C(79) 178(2) . . . . yes C(70) C(69) C(74) C(73) 0(3) . . . . yes C(70) C(71) C(72) C(73) 0(3) . . . . yes C(70) C(71) C(75) C(76) -169(2) . . . . yes C(70) C(71) C(75) C(77) -45(3) . . . . yes C(70) C(71) C(75) C(78) 70(2) . . . . yes C(71) C(70) C(69) C(74) -3(3) . . . . yes C(71) C(72) C(73) C(74) -3(3) . . . . yes C(71) C(72) C(73) C(79) -178(2) . . . . yes C(72) C(71) C(75) C(76) 11(3) . . . . yes C(72) C(71) C(75) C(77) 135(2) . . . . yes C(72) C(71) C(75) C(78) -108(2) . . . . yes C(72) C(73) C(79) C(80) -35(4) . . . . yes C(72) C(73) C(79) C(81) -156(2) . . . . yes C(72) C(73) C(79) C(82) 82(3) . . . . yes C(73) C(72) C(71) C(75) 178(2) . . . . yes C(74) C(73) C(79) C(80) 149(3) . . . . yes C(74) C(73) C(79) C(81) 28(3) . . . . yes C(74) C(73) C(79) C(82) -92(2) . . . . yes C(83) C(84) C(90) C(86) 1(3) . . . . yes C(83) C(84) C(90) C(89) 177(2) . . . . yes C(83) C(88) C(87) C(86) -3(3) . . . . yes C(83) C(88) C(87) C(93) 175(2) . . . . yes C(84) C(83) C(88) C(87) 5(3) . . . . yes C(84) C(90) C(86) C(87) 0(3) . . . . yes C(84) C(90) C(89) C(85) 64(2) . . . . yes C(84) C(90) C(89) C(91) -50(2) . . . . yes C(84) C(90) C(89) C(92) -173(2) . . . . yes C(85) C(89) C(90) C(86) -120(2) . . . . yes C(86) C(87) C(93) C(94) -140(2) . . . . yes C(86) C(87) C(93) C(95) -12(4) . . . . yes C(86) C(87) C(93) C(96) 103(2) . . . . yes C(86) C(90) C(89) C(91) 124(2) . . . . yes C(86) C(90) C(89) C(92) 1(3) . . . . yes C(87) C(86) C(90) C(89) -174(2) . . . . yes C(88) C(83) C(84) C(90) -4(3) . . . . yes C(88) C(87) C(86) C(90) 0(3) . . . . yes C(88) C(87) C(93) C(94) 40(3) . . . . yes C(88) C(87) C(93) C(95) 168(2) . . . . yes C(88) C(87) C(93) C(96) -75(3) . . . . yes C(90) C(86) C(87) C(93) -178(2) . . . . yes C(90) C(86) C(87) C(93) -178(2) . . . . yes #------------------------------------------------------------------------------ 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 Hg(2) C(35) 2.69(3) . . ? Hg(2) C(78) 3.48(3) . . ? Ni(2) C(51) 3.22(2) . 2_555 ? Ni(2) C(52) 3.40(2) . 2_555 ? Ni(2) C(50) 3.55(2) . 2_555 ? Cl(2) C(95) 3.31(4) . 1_654 ? Cl(2) C(44) 3.54(4) . 2_664 ? N(2) C(55) 3.49(2) . . ? N(2) C(91) 3.50(3) . 2_565 ? N(2) C(53) 3.59(2) . . ? N(3) C(51) 3.50(2) . . ? N(5) C(52) 3.43(2) . 2_555 ? N(5) N(5) 3.49(3) . 2_555 ? N(7) C(51) 3.41(2) . 2_555 ? N(8) C(53) 3.28(2) . 2_555 ? N(8) C(52) 3.38(2) . 2_555 ? N(8) C(51) 3.42(2) . 2_555 ? N(8) C(18) 3.51(2) . 1_455 ? C(6) C(55) 3.42(3) . . ? C(7) C(7) 3.36(4) . 2_565 ? C(7) C(55) 3.52(3) . . ? C(7) C(8) 3.58(3) . 2_565 ? C(8) C(55) 3.56(3) . . ? C(9) C(53) 3.52(2) . . ? C(9) C(55) 3.57(2) . . ? C(9) C(54) 3.58(2) . . ? C(10) C(53) 3.59(3) . . ? C(11) C(51) 3.33(2) . . ? C(12) C(33) 3.59(3) . 2_565 ? C(12) C(51) 3.59(2) . . ? C(18) C(64) 3.47(3) . 1_655 ? C(51) C(62) 3.55(2) . 2_555 ? C(51) C(64) 3.58(3) . 2_555 ? C(51) C(63) 3.60(3) . 2_555 ? C(53) C(67) 3.35(2) . 2_555 ? C(53) C(64) 3.59(3) . 2_555 ? C(61) C(65) 3.57(3) . 2_455 ? C(80) C(80) 3.54(5) . 2_554 ? #------------------------------------------------------------------------------ #------------------------------------------------------------------------------