# Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2000 # CCDC Number: 186/2211 data_General _audit_creation_date 'Sat Jun 17 13:47:35 2000' _audit_creation_method 'by teXsan' _audit_update_record ? #------------------------------------------------------------------------------ # PROCESSING SUMMARY (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_coeditor_code ? #------------------------------------------------------------------------------ # SUBMISSION DETAILS _publ_contact_author_name ' ENTER NAME' _publ_contact_author_address ; ENTER ADDRESS ; _publ_contact_author_email ' ENTER EMAIL ADDRESS ' _publ_contact_author_fax ' ENTER FAX NUMBER ' _publ_contact_author_phone ' ENTER PHONE NUMBER ' _publ_contact_letter ; ENTER TEXT OF LETTER ; _publ_requested_category ' CHOOSE FI FM FO CI CM CO or AD' _publ_requested_coeditor_name ? #------------------------------------------------------------------------------ # TITLE AND AUTHOR LIST _publ_section_title ; ENTER SECTION TITLE ; _publ_section_title_footnote ; ENTER FOOTNOTE TO TITLE OF PAPER ; loop_ _publ_author_name _publ_author_footnote _publ_author_address ' FIRST AUTHORS NAME ' ; FIRST AUTHORS FOOTNOTES ; ; FIRST AUTHORS ADDRESS ; _publ_section_synopsis ; ENTER SYNOPSIS ; #------------------------------------------------------------------------------ # TEXT _publ_section_abstract ; ENTER ABSTRACT ; _publ_section_comment ; ENTER TEXT ; _publ_section_acknowledgements ; ENTER ACKNOWLEDGEMENTS ; _publ_section_references ; ENTER OTHER REFERENCES Molecular Structure Corporation, Rigaku Corporation. (1999). teXsan. Single Crystal Structure Analysis Software. Version 1.10. MSC, 3200 Research Forest Drive, The Woodlands, TX 77381, USA. Rigaku, 3-9-12 Akishima, Tokyo, Japan. ; _publ_section_figure_captions ; ENTER FIGURE CAPTIONS ; _publ_section_exptl_prep ; ENTER COMPOUND PREPARATION DETAILS ; _publ_section_exptl_refinement ; ENTER SPECIAL DETAILS OF THE REFINEMENT ; #------------------------------------------------------------------------------ data_PdOEPC60 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C105 H53 N4 Pd ' _chemical_formula_moiety '?' _chemical_formula_weight 1477.00 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1 ' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_as_xyz x,y,z _cell_length_a 14.3518(6) _cell_length_b 17.122(1) _cell_length_c 14.1949(4) _cell_angle_alpha 104.377(4) _cell_angle_beta 104.748(2) _cell_angle_gamma 87.633(4) _cell_volume 3266.7(3) _cell_formula_units_Z 2 _cell_measurement_reflns_used 16406 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.4 _cell_measurement_temperature 83.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'block' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.200 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.501 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.348 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K$a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method $w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 26754 _diffrn_reflns_av_R_equivalents 0.059 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.8943 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.8943 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 13393 _reflns_number_gt 11321 _reflns_threshold_expression F^2^>3.0$s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.0794 _refine_ls_wR_factor_ref 0.0901 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 11321 _refine_ls_number_parameters 1305 _refine_ls_goodness_of_fit_ref 0.623 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 4.8330 _refine_diff_density_max 3.48 _refine_diff_density_min -2.04 _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 'Pd' 'Pd' -0.999 1.007 ;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 Pd(1) Pd 0.1791 0.5216 0.4571 0.0089 Uiso 1.00 d . . . Pd(2) Pd 0.0102 0.7444 0.3913 0.0090 Uiso 1.00 d . . . N(6) N 0.2936 0.5350 0.5799 0.0101 Uiso 1.00 d . . . N(7) N 0.2458 0.5962 0.4076 0.0093 Uiso 1.00 d . . . N(8) N 0.0691 0.5076 0.3331 0.0147 Uiso 1.00 d . . . N(9) N 0.1134 0.4433 0.5078 0.0095 Uiso 1.00 d . . . N(10) N 0.1218 0.7579 0.5115 0.0056 Uiso 1.00 d . . . N(11) N -0.0991 0.7332 0.2722 0.0112 Uiso 1.00 d . . . N(12) N -0.0541 0.6662 0.4448 0.0094 Uiso 1.00 d . . . N(13) N 0.0726 0.8221 0.3413 0.0127 Uiso 1.00 d . . . C(1) C 0.5434 0.4433 0.2176 0.0187 Uiso 1.00 d . . . C(2) C 0.3852 0.4238 0.3728 0.0184 Uiso 1.00 d . . . C(3) C 0.0164 0.9385 0.6209 0.0187 Uiso 1.00 d . . . C(4) C 0.4936 0.1062 0.2656 0.0284 Uiso 1.00 d . . . C(5) C -0.1374 1.1521 0.1872 0.0192 Uiso 1.00 d . . . C(7) C -0.1062 0.8388 0.8005 0.0169 Uiso 1.00 d . . . C(8) C 0.6172 0.1928 0.2600 0.0186 Uiso 1.00 d . . . C(9) C -0.3859 0.9138 0.7650 0.0127 Uiso 1.00 d . . . C(11) C 0.3023 0.3905 0.3580 0.0162 Uiso 1.00 d . . . C(13) C -0.4187 0.8834 0.6601 0.0202 Uiso 1.00 d . . . C(14) C 0.3729 0.5645 0.9095 0.0149 Uiso 1.00 d . . . C(15) C 0.4262 0.2709 -0.0787 0.0161 Uiso 1.00 d . . . C(16) C 0.3740 0.1828 0.3516 0.0264 Uiso 1.00 d . . . C(17) C -0.4509 1.0264 0.6539 0.0163 Uiso 1.00 d . . . C(18) C 0.3186 0.2405 -0.1073 0.0214 Uiso 1.00 d . . . C(19) C -0.2724 0.9661 0.4253 0.0142 Uiso 1.00 d . . . C(20) C 0.3179 0.0887 0.1941 0.0157 Uiso 1.00 d . . . C(22) C -0.0591 1.1693 0.7466 0.0185 Uiso 1.00 d . . . C(23) C 0.3983 0.1157 -0.0541 0.0289 Uiso 1.00 d . . . C(24) C -0.2564 1.2024 0.7487 0.0244 Uiso 1.00 d . . . C(25) C 0.5085 0.6882 0.3268 0.0181 Uiso 1.00 d . . . C(26) C -0.4470 0.9336 0.5960 0.0221 Uiso 1.00 d . . . C(27) C 0.2855 0.3116 0.3656 0.0173 Uiso 1.00 d . . . C(29) C 0.4465 0.8369 1.0142 -0.0020 Uiso 1.00 d . . . C(30) C 0.2521 0.4469 0.1984 0.0228 Uiso 1.00 d . . . C(31) C -0.0146 0.5160 0.0071 0.0156 Uiso 1.00 d . . . C(33) C -0.2294 0.9061 0.8831 0.0190 Uiso 1.00 d . . . C(34) C 0.6082 0.9035 1.1601 -0.0071 Uiso 1.00 d . . . C(35) C 0.2324 0.1414 -0.0570 0.0310 Uiso 1.00 d . . . C(36) C 0.2659 0.2999 -0.0788 0.0246 Uiso 1.00 d . . . C(37) C 0.3131 0.3769 -0.0322 0.0296 Uiso 1.00 d . . . C(38) C -0.3802 1.1359 0.6161 0.0195 Uiso 1.00 d . . . C(41) C 0.1408 0.3017 0.1232 0.0118 Uiso 1.00 d . . . C(42) C 0.5538 0.1389 0.0456 0.0211 Uiso 1.00 d . . . C(43) C 0.3162 0.1574 -0.0933 0.0171 Uiso 1.00 d . . . C(44) C -0.0293 0.5244 0.1855 0.0085 Uiso 1.00 d . . . C(45) C -0.2902 1.1181 0.8859 0.0237 Uiso 1.00 d . . . C(46) C 0.5735 0.2676 0.0275 0.0135 Uiso 1.00 d . . . C(48) C 0.2639 0.7194 0.2256 0.0134 Uiso 1.00 d . . . C(49) C -0.0883 0.5858 0.5402 0.0123 Uiso 1.00 d . . . C(50) C 0.4096 0.4700 0.3101 0.0168 Uiso 1.00 d . . . C(51) C 0.2974 0.5034 0.6591 0.0144 Uiso 1.00 d . . . C(52) C -0.2513 0.6994 0.1598 0.0121 Uiso 1.00 d . . . C(53) C 0.2230 0.7491 0.6667 0.0125 Uiso 1.00 d . . . C(54) C 0.0704 0.6627 0.5927 0.0075 Uiso 1.00 d . . . C(55) C 0.1320 0.7162 0.5900 0.0162 Uiso 1.00 d . . . C(56) C -0.0664 0.5530 0.0888 0.0133 Uiso 1.00 d . . . C(57) C 0.1186 0.6076 0.2575 0.0138 Uiso 1.00 d . . . C(58) C -0.0078 0.4519 0.3074 0.0108 Uiso 1.00 d . . . C(59) C -0.1641 0.5851 0.4621 0.0113 Uiso 1.00 d . . . C(60) C -0.0709 0.4598 0.2137 0.0091 Uiso 1.00 d . . . C(61) C 0.3412 0.4781 0.2210 0.0243 Uiso 1.00 d . . . C(62) C -0.0193 0.6382 0.5235 0.0088 Uiso 1.00 d . . . C(63) C 0.1764 0.2110 -0.0228 0.0160 Uiso 1.00 d . . . C(64) C 0.2201 0.4167 0.0957 0.0180 Uiso 1.00 d . . . C(65) C -0.2047 0.6471 0.3170 0.0125 Uiso 1.00 d . . . C(66) C -0.2249 0.7643 0.0190 0.0182 Uiso 1.00 d . . . C(67) C -0.3397 1.1688 0.7408 0.0228 Uiso 1.00 d . . . C(68) C 0.2308 0.4544 0.6713 0.0090 Uiso 1.00 d . . . C(69) C 0.1536 0.8672 0.3903 0.0108 Uiso 1.00 d . . . C(70) C 0.5463 0.6898 0.7807 0.0206 Uiso 1.00 d . . . C(71) C 0.2890 0.1470 0.2721 0.0172 Uiso 1.00 d . . . C(72) C 0.0900 0.3332 0.6959 0.0114 Uiso 1.00 d . . . C(73) C 0.0402 0.3858 0.7742 0.0228 Uiso 1.00 d . . . C(74) C 0.1424 0.4241 0.5980 0.0056 Uiso 1.00 d . . . C(75) C -0.3030 1.0375 0.9003 0.0139 Uiso 1.00 d . . . C(76) C 0.3729 0.4712 0.1292 0.0156 Uiso 1.00 d . . . C(77) C -0.1350 1.0352 0.2432 0.0210 Uiso 1.00 d . . . C(78) C -0.0145 0.9919 0.5657 0.0192 Uiso 1.00 d . . . C(80) C 0.4016 0.6146 0.5328 0.0098 Uiso 1.00 d . . . C(81) C -0.2821 0.8121 0.7180 0.0113 Uiso 1.00 d . . . C(82) C 0.2559 0.7178 0.7557 0.0112 Uiso 1.00 d . . . C(83) C -0.3503 0.6618 0.1158 0.0136 Uiso 1.00 d . . . C(84) C -0.1076 0.7646 0.1880 0.0105 Uiso 1.00 d . . . C(85) C 0.3369 0.6285 0.4462 0.0128 Uiso 1.00 d . . . C(86) C 0.2702 0.6674 0.1245 0.0188 Uiso 1.00 d . . . C(87) C 0.1977 0.8087 0.5425 0.0124 Uiso 1.00 d . . . C(88) C 0.4207 0.5097 0.8346 0.0079 Uiso 1.00 d . . . C(89) C -0.4229 0.9338 0.5129 0.0142 Uiso 1.00 d . . . C(91) C 0.3284 0.9273 0.7742 0.0234 Uiso 1.00 d . . . C(92) C 0.3751 0.5704 0.5942 0.0073 Uiso 1.00 d . . . C(93) C -0.1477 0.6337 0.4023 0.0081 Uiso 1.00 d . . . C(94) C 0.5999 0.9051 1.0614 -0.0095 Uiso 1.00 d . . . C(95) C 0.0543 0.5475 0.2614 0.0072 Uiso 1.00 d . . . C(96) C 0.5262 0.2419 0.3968 0.0236 Uiso 1.00 d . . . C(97) C 0.1828 0.1577 0.1372 0.0249 Uiso 1.00 d . . . C(98) C 0.1117 0.9017 0.2465 0.0108 Uiso 1.00 d . . . C(99) C 0.5399 0.5946 0.7291 0.0125 Uiso 1.00 d . . . C(100) C 0.5362 0.8685 1.1865 -0.0045 Uiso 1.00 d . . . C(101) C -0.3028 0.8686 0.8023 0.0159 Uiso 1.00 d . . . C(102) C -0.0798 0.6033 0.7250 0.0146 Uiso 1.00 d . . . C(103) C 0.4657 0.4542 0.1243 0.0217 Uiso 1.00 d . . . C(104) C 0.2594 0.8017 0.6376 0.0153 Uiso 1.00 d . . . C(105) C 0.2069 0.6248 0.3186 0.0109 Uiso 1.00 d . . . C(106) C -0.0873 1.1816 0.8325 0.0158 Uiso 1.00 d . . . C(107) C -0.0675 0.5446 0.6246 0.0129 Uiso 1.00 d . . . C(108) C -0.3224 0.8134 0.5396 0.0241 Uiso 1.00 d . . . C(109) C 0.0416 0.8408 0.2481 0.0181 Uiso 1.00 d . . . C(110) C 0.0819 0.3666 0.6096 0.0144 Uiso 1.00 d . . . C(111) C -0.1812 1.0799 0.1917 0.0242 Uiso 1.00 d . . . C(112) C 0.3590 0.2679 0.3965 0.0224 Uiso 1.00 d . . . C(113) C -0.0345 0.8680 0.5889 0.0220 Uiso 1.00 d . . . C(114) C 0.1044 0.9342 0.1524 0.0250 Uiso 1.00 d . . . C(115) C 0.3690 1.1745 1.6565 0.0150 Uiso 1.00 d . . . C(116) C 0.4374 0.5647 0.6889 0.0120 Uiso 1.00 d . . . C(118) C 0.3795 0.0698 0.0145 0.0255 Uiso 1.00 d . . . C(119) C 0.2760 0.6787 0.3097 0.0100 Uiso 1.00 d . . . C(120) C 0.0069 0.9816 0.8857 0.0183 Uiso 1.00 d . . . C(122) C -0.0633 0.2828 0.4836 0.0171 Uiso 1.00 d . . . C(123) C 0.0453 1.0466 0.7778 0.0177 Uiso 1.00 d . . . C(124) C -0.1870 0.7962 0.7137 0.0172 Uiso 1.00 d . . . C(125) C -0.1811 0.9980 0.4468 0.0148 Uiso 1.00 d . . . C(126) C 0.3594 0.6822 0.3839 0.0096 Uiso 1.00 d . . . C(127) C -0.0364 0.8135 0.1787 0.0172 Uiso 1.00 d . . . C(128) C -0.1599 0.7870 0.6205 0.0102 Uiso 1.00 d . . . C(129) C 0.0240 0.9283 0.7977 0.0124 Uiso 1.00 d . . . C(130) C -0.4275 1.0513 0.7412 0.0275 Uiso 1.00 d . . . C(131) C 0.4713 0.3828 0.4104 0.0131 Uiso 1.00 d . . . C(132) C 0.6119 0.2151 0.0905 0.0118 Uiso 1.00 d . . . C(133) C -0.2271 0.7960 0.5380 0.0145 Uiso 1.00 d . . . C(134) C 0.1494 0.2065 0.0707 0.0181 Uiso 1.00 d . . . C(135) C 0.2289 0.4030 0.2661 0.0126 Uiso 1.00 d . . . C(136) C 0.2672 0.0934 0.0043 0.0215 Uiso 1.00 d . . . C(137) C 0.0103 1.1036 0.7220 0.0147 Uiso 1.00 d . . . C(138) C 0.4868 0.3962 0.0380 0.0180 Uiso 1.00 d . . . C(139) C 0.5985 0.2525 0.3497 0.0134 Uiso 1.00 d . . . C(140) C 0.5122 0.4513 0.3037 0.0141 Uiso 1.00 d . . . C(141) C -0.3548 0.5796 0.0540 0.0190 Uiso 1.00 d . . . C(142) C 0.6064 0.3415 0.3445 0.0208 Uiso 1.00 d . . . C(143) C -0.0301 1.0566 0.3057 0.0233 Uiso 1.00 d . . . C(144) C 0.2102 0.2692 0.2835 0.0192 Uiso 1.00 d . . . C(145) C 0.4190 0.0734 0.1951 0.0207 Uiso 1.00 d . . . C(146) C 0.0315 0.3976 0.4543 0.0109 Uiso 1.00 d . . . C(147) C -0.3323 1.0268 0.4585 0.0214 Uiso 1.00 d . . . C(148) C -0.2826 0.8890 0.4345 0.0244 Uiso 1.00 d . . . C(151) C 0.1420 0.8748 0.0695 0.0261 Uiso 1.00 d . . . C(152) C 0.0082 1.1109 0.2911 0.0272 Uiso 1.00 d . . . C(153) C 0.1767 1.1431 1.5507 0.0162 Uiso 1.00 d . . . C(154) C -0.1751 1.1923 0.8471 0.0128 Uiso 1.00 d . . . C(155) C -0.2142 1.1972 0.6705 0.0141 Uiso 1.00 d . . . C(156) C 0.4655 0.1689 0.3519 0.0201 Uiso 1.00 d . . . C(157) C 0.2314 1.2210 1.5552 0.0180 Uiso 1.00 d . . . C(158) C -0.1886 0.6894 0.2531 0.0127 Uiso 1.00 d . . . C(159) C 0.1662 0.3502 0.0509 0.0275 Uiso 1.00 d . . . C(160) C 0.5191 0.8720 0.9879 -0.0039 Uiso 1.00 d . . . C(161) C 0.5081 0.2315 -0.0424 0.0218 Uiso 1.00 d . . . C(162) C 0.5390 0.0991 0.1255 0.0174 Uiso 1.00 d . . . C(163) C -0.1114 1.1225 0.5691 0.0171 Uiso 1.00 d . . . C(164) C 0.1936 0.2869 -0.0334 0.0390 Uiso 1.00 d . . . C(165) C -0.4080 1.0040 0.4909 0.0324 Uiso 1.00 d . . . C(166) C -0.0301 0.8548 0.7587 0.0200 Uiso 1.00 d . . . C(167) C 0.0152 1.0673 0.8700 0.0283 Uiso 1.00 d . . . C(169) C -0.1587 0.3171 0.5021 0.0133 Uiso 1.00 d . . . C(170) C 0.3160 1.2325 1.5985 0.0243 Uiso 1.00 d . . . C(171) C -0.0239 1.0793 0.6082 0.0186 Uiso 1.00 d . . . C(172) C -0.3541 0.8644 0.4790 0.0137 Uiso 1.00 d . . . C(173) C -0.0369 1.1719 0.2415 0.0219 Uiso 1.00 d . . . C(174) C 0.4547 0.7240 0.4026 0.0098 Uiso 1.00 d . . . C(175) C 0.0113 0.3493 0.5152 0.0125 Uiso 1.00 d . . . C(176) C -0.0209 0.4034 0.3617 0.0158 Uiso 1.00 d . . . C(177) C 0.3518 0.8507 0.6902 0.0156 Uiso 1.00 d . . . C(178) C -0.1992 0.7454 0.1172 0.0059 Uiso 1.00 d . . . C(179) C -0.0518 1.1174 0.8953 0.0306 Uiso 1.00 d . . . C(180) C -0.1197 1.0996 0.9442 0.0277 Uiso 1.00 d . . . C(181) C -0.1413 1.0300 0.9539 0.0171 Uiso 1.00 d . . . C(182) C -0.0650 0.9645 0.9226 0.0175 Uiso 1.00 d . . . C(183) C -0.1245 1.1802 0.6657 0.0234 Uiso 1.00 d . . . C(184) C -0.4305 1.0606 0.5745 0.0203 Uiso 1.00 d . . . C(185) C -0.1771 1.0830 0.4924 0.0151 Uiso 1.00 d . . . C(186) C -0.2036 1.1501 0.9138 0.0302 Uiso 1.00 d . . . C(187) C -0.3465 0.8202 0.6319 0.0154 Uiso 1.00 d . . . C(188) C -0.2025 0.8393 0.4686 0.0180 Uiso 1.00 d . . . C(189) C -0.1036 0.8734 0.5013 0.0139 Uiso 1.00 d . . . C(190) C -0.1281 0.8920 0.8819 0.0116 Uiso 1.00 d . . . C(191) C -0.2833 1.1027 0.4993 0.0233 Uiso 1.00 d . . . C(192) C -0.0953 0.9554 0.4853 0.0256 Uiso 1.00 d . . . C(193) C -0.3923 0.9940 0.8068 0.0236 Uiso 1.00 d . . . C(194) C -0.3728 1.1235 0.7858 0.0176 Uiso 1.00 d . . . C(195) C 0.0483 0.9725 0.7412 0.0215 Uiso 1.00 d . . . C(196) C -0.0599 0.8246 0.6457 0.0135 Uiso 1.00 d . . . C(197) C -0.2955 1.1504 0.5798 0.0199 Uiso 1.00 d . . . C(198) C 0.2106 0.1922 0.2383 0.0202 Uiso 1.00 d . . . C(199) C 0.2412 0.0970 0.0978 0.0233 Uiso 1.00 d . . . C(200) C 0.6001 0.3807 0.1846 0.0205 Uiso 1.00 d . . . C(201) C 0.5698 0.3509 0.0719 0.0207 Uiso 1.00 d . . . C(202) C 0.6390 0.3253 0.2412 0.0140 Uiso 1.00 d . . . C(203) C 0.6456 0.2476 0.2089 0.0216 Uiso 1.00 d . . . C(204) C 0.5602 0.1250 0.2167 0.0236 Uiso 1.00 d . . . C(205) C 0.4105 0.3563 -0.0383 0.0206 Uiso 1.00 d . . . C(206) C 0.5519 0.3915 0.3686 0.0186 Uiso 1.00 d . . . C(207) C 0.4564 0.3078 0.4254 0.0223 Uiso 1.00 d . . . C(208) C 0.1687 0.3250 0.2132 0.0149 Uiso 1.00 d . . . C(209) C 0.2965 0.4340 0.0526 0.0209 Uiso 1.00 d . . . C(210) C 0.4326 0.0621 0.0851 0.0143 Uiso 1.00 d . . . C(211) C 0.4947 0.1508 -0.0326 0.0157 Uiso 1.00 d . . . C(212) C 0.1977 0.7501 0.8364 0.0192 Uiso 1.00 d . . . C(213) C 0.1749 0.9207 0.3296 0.0140 Uiso 1.00 d . . . C(214) C 0.2616 0.9770 0.3651 0.0126 Uiso 1.00 d . . . C(215) C 0.3542 0.9438 0.3317 0.0254 Uiso 1.00 d . . . C(216) C 0.2133 0.8649 0.4847 0.0082 Uiso 1.00 d . . . C(217) C -0.2553 0.5402 0.4447 0.0160 Uiso 1.00 d . . . C(218) C -0.1887 0.6982 -0.0613 0.0236 Uiso 1.00 d . . . C(219) C 0.4541 0.8357 1.1131 -0.0050 Uiso 1.00 d . . . C(220) C -0.2229 0.9909 0.9335 0.0187 Uiso 1.00 d . . . C(221) C -0.3250 0.5897 0.5108 0.0244 Uiso 1.00 d . . . C(222) C 0.2298 1.0993 1.6134 0.0204 Uiso 1.00 d . . . C(223) C 0.3185 1.1098 1.6595 0.0197 Uiso 1.00 d . . . C(224) C 0.3902 0.5272 0.7301 0.0180 Uiso 1.00 d . . . C(225) C -0.1561 0.4079 0.1571 0.0139 Uiso 1.00 d . . . C(226) C -0.1392 0.3356 0.0857 0.0220 Uiso 1.00 d . . . H(1) H 0.4368 1.1833 1.6856 0.0168 Uiso 1.00 calc . . . H(2) H 0.1164 1.1319 1.5104 0.0327 Uiso 1.00 calc . . . H(3) H 0.1931 1.2554 1.5192 0.0269 Uiso 1.00 calc . . . H(4) H 0.3508 1.2779 1.5975 0.0290 Uiso 1.00 calc . . . H(5) H 0.1943 1.0579 1.6226 0.0257 Uiso 1.00 calc . . . H(6) H 0.3507 1.0749 1.7007 0.0269 Uiso 1.00 calc . . . H(7) H 0.3898 0.8149 0.9652 0.0030 Uiso 1.00 calc . . . H(8) H 0.6649 0.9270 1.2125 -0.0038 Uiso 1.00 calc . . . H(9) H 0.6508 0.9283 1.0443 -0.0052 Uiso 1.00 calc . . . H(10) H 0.5401 0.8680 1.2556 0.0017 Uiso 1.00 calc . . . H(11) H 0.5134 0.8709 0.9202 0.0016 Uiso 1.00 calc . . . H(12) H 0.4063 0.8097 1.1300 -0.0012 Uiso 1.00 calc . . . H(13) H -0.1725 1.1896 0.1541 0.0226 Uiso 1.00 calc . . . H(14) H -0.1634 0.9850 0.2458 0.0287 Uiso 1.00 calc . . . H(15) H -0.2458 1.0640 0.1492 0.0359 Uiso 1.00 calc . . . H(16) H -0.0041 1.0201 0.3486 0.0326 Uiso 1.00 calc . . . H(17) H 0.0788 1.1205 0.3208 0.0277 Uiso 1.00 calc . . . H(18) H -0.0044 1.2205 0.2392 0.0234 Uiso 1.00 calc . . . H(19) H 0.0920 0.6347 0.6449 0.0033 Uiso 1.00 calc . . . H(20) H 0.0977 0.6377 0.2081 0.0253 Uiso 1.00 calc . . . H(21) H -0.2709 0.6252 0.2986 0.0095 Uiso 1.00 calc . . . H(22) H 0.2465 0.4367 0.7307 0.0078 Uiso 1.00 calc . . . H(23) H 0.4633 0.6379 0.5496 0.0196 Uiso 1.00 calc . . . H(24) H -0.0436 0.8271 0.1138 0.0263 Uiso 1.00 calc . . . H(25) H -0.0744 0.3634 0.3320 0.0113 Uiso 1.00 calc . . . H(26) H 0.2685 0.8982 0.5134 0.0175 Uiso 1.00 calc . . . H(27) H -0.2934 0.7633 -0.0025 0.0096 Uiso 1.00 calc . . . H(28) H -0.1992 0.8141 0.0232 0.0096 Uiso 1.00 calc . . . H(29) H 0.2532 0.6594 0.7396 0.0231 Uiso 1.00 calc . . . H(30) H 0.3233 0.7334 0.7867 0.0231 Uiso 1.00 calc . . . H(31) H -0.3812 0.6716 0.1671 0.0105 Uiso 1.00 calc . . . H(32) H -0.3805 0.6975 0.0700 0.0105 Uiso 1.00 calc . . . H(33) H -0.1148 0.5019 0.6052 0.0158 Uiso 1.00 calc . . . H(34) H -0.0070 0.5275 0.6320 0.0158 Uiso 1.00 calc . . . H(35) H 0.0406 0.9435 0.1222 0.0376 Uiso 1.00 calc . . . H(36) H 0.1412 0.9840 0.1757 0.0376 Uiso 1.00 calc . . . H(37) H 0.3743 0.8713 0.6487 0.0151 Uiso 1.00 calc . . . H(38) H 0.3965 0.8214 0.7289 0.0151 Uiso 1.00 calc . . . H(39) H 0.2423 1.0209 0.3308 0.0197 Uiso 1.00 calc . . . H(40) H 0.2737 0.9999 0.4343 0.0197 Uiso 1.00 calc . . . H(41) H -0.2941 0.5364 0.3787 0.0118 Uiso 1.00 calc . . . H(42) H -0.2461 0.4897 0.4585 0.0118 Uiso 1.00 calc . . . H(43) H 0.3086 0.7625 0.2435 0.0167 Uiso 1.00 calc . . . H(44) H 0.1987 0.7437 0.2140 0.0167 Uiso 1.00 calc . . . H(45) H -0.0563 0.6076 0.1050 0.0131 Uiso 1.00 calc . . . H(46) H -0.1308 0.5364 0.0625 0.0131 Uiso 1.00 calc . . . H(47) H 0.1564 0.3248 0.7232 0.0086 Uiso 1.00 calc . . . H(48) H 0.0569 0.2809 0.6752 0.0086 Uiso 1.00 calc . . . H(49) H 0.4901 0.5162 0.8611 0.0232 Uiso 1.00 calc . . . H(50) H 0.4048 0.4547 0.8303 0.0232 Uiso 1.00 calc . . . H(51) H 0.5660 0.5940 0.6719 0.0254 Uiso 1.00 calc . . . H(52) H 0.5760 0.5691 0.7718 0.0254 Uiso 1.00 calc . . . H(53) H -0.0419 0.2414 0.5147 0.0231 Uiso 1.00 calc . . . H(54) H -0.0742 0.2624 0.4111 0.0231 Uiso 1.00 calc . . . H(55) H -0.1850 0.3936 0.2070 0.0226 Uiso 1.00 calc . . . H(56) H -0.2024 0.4407 0.1240 0.0226 Uiso 1.00 calc . . . H(57) H 0.4893 0.7254 0.4715 0.0232 Uiso 1.00 calc . . . H(58) H 0.4391 0.7798 0.4018 0.0232 Uiso 1.00 calc . . . H(59) H 0.3876 0.9578 0.8082 0.0233 Uiso 1.00 calc . . . H(60) H 0.2834 0.9600 0.7427 0.0233 Uiso 1.00 calc . . . H(61) H 0.3051 0.9099 0.8228 0.0233 Uiso 1.00 calc . . . H(62) H -0.0678 0.5727 0.7747 0.0142 Uiso 1.00 calc . . . H(63) H -0.0370 0.6466 0.7439 0.0142 Uiso 1.00 calc . . . H(64) H -0.1451 0.6215 0.7167 0.0142 Uiso 1.00 calc . . . H(65) H -0.4182 0.5599 0.0305 0.0244 Uiso 1.00 calc . . . H(66) H -0.3218 0.5722 0.0049 0.0244 Uiso 1.00 calc . . . H(67) H -0.3210 0.5462 0.1023 0.0244 Uiso 1.00 calc . . . H(68) H 0.2040 0.8058 0.8554 0.0250 Uiso 1.00 calc . . . H(69) H 0.1347 0.7312 0.8092 0.0250 Uiso 1.00 calc . . . H(70) H 0.2264 0.7283 0.8942 0.0250 Uiso 1.00 calc . . . H(71) H 0.3749 0.9042 0.3744 0.0383 Uiso 1.00 calc . . . H(72) H 0.3423 0.9231 0.2696 0.0383 Uiso 1.00 calc . . . H(73) H 0.4007 0.9872 0.3611 0.0383 Uiso 1.00 calc . . . H(74) H -0.2136 0.6467 -0.0667 0.0237 Uiso 1.00 calc . . . H(75) H -0.2065 0.7114 -0.1243 0.0237 Uiso 1.00 calc . . . H(76) H -0.1191 0.6971 -0.0405 0.0237 Uiso 1.00 calc . . . H(77) H -0.2867 0.5921 0.5836 0.0258 Uiso 1.00 calc . . . H(78) H -0.3356 0.6381 0.5032 0.0258 Uiso 1.00 calc . . . H(79) H -0.3792 0.5564 0.5021 0.0258 Uiso 1.00 calc . . . H(80) H 0.1118 0.8296 0.0520 0.0304 Uiso 1.00 calc . . . H(81) H 0.1454 0.9032 0.0227 0.0304 Uiso 1.00 calc . . . H(82) H 0.2128 0.8691 0.1066 0.0304 Uiso 1.00 calc . . . H(83) H 0.3959 0.5505 0.9727 0.0260 Uiso 1.00 calc . . . H(84) H 0.3922 0.6176 0.9159 0.0260 Uiso 1.00 calc . . . H(85) H 0.3071 0.5558 0.8855 0.0260 Uiso 1.00 calc . . . H(86) H -0.0197 0.4576 -0.0087 0.0224 Uiso 1.00 calc . . . H(87) H -0.0392 0.5345 -0.0493 0.0224 Uiso 1.00 calc . . . H(88) H 0.0540 0.5294 0.0330 0.0224 Uiso 1.00 calc . . . H(89) H 0.0797 0.4397 0.8009 0.0288 Uiso 1.00 calc . . . H(90) H -0.0194 0.3949 0.7539 0.0288 Uiso 1.00 calc . . . H(91) H 0.0568 0.3652 0.8358 0.0288 Uiso 1.00 calc . . . H(92) H 0.2219 0.6225 0.1038 0.0279 Uiso 1.00 calc . . . H(93) H 0.2604 0.6942 0.0746 0.0279 Uiso 1.00 calc . . . H(94) H 0.3318 0.6417 0.1331 0.0279 Uiso 1.00 calc . . . H(95) H -0.1939 0.3059 0.0535 0.0287 Uiso 1.00 calc . . . H(96) H -0.1080 0.3515 0.0415 0.0287 Uiso 1.00 calc . . . H(97) H -0.0920 0.3041 0.1240 0.0287 Uiso 1.00 calc . . . H(98) H 0.6118 0.7076 0.8063 0.0363 Uiso 1.00 calc . . . H(99) H 0.5099 0.7209 0.7428 0.0363 Uiso 1.00 calc . . . H(100) H 0.5216 0.6960 0.8430 0.0363 Uiso 1.00 calc . . . H(101) H -0.1461 0.3396 0.5780 0.0180 Uiso 1.00 calc . . . H(102) H -0.1782 0.3607 0.4745 0.0180 Uiso 1.00 calc . . . H(103) H -0.2061 0.2774 0.4854 0.0180 Uiso 1.00 calc . . . H(104) H 0.5246 0.6352 0.3369 0.0431 Uiso 1.00 calc . . . H(105) H 0.4735 0.6889 0.2665 0.0431 Uiso 1.00 calc . . . H(106) H 0.5680 0.7195 0.3478 0.0431 Uiso 1.00 calc . . . #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 ? ? ? ? ? ? # -- ENTER BONDS HERE, ONE PER LINE -- # e.g. C1 C2 1.541(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag # -- ENTER ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 109.4(3) . . . 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 # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 109.4(3) . . . . 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 ? ? ? ? ? ? # -- ENTER BONDS HERE, ONE PER LINE -- # e.g. O1 N1 1.541(1) . . yes #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_CuOEPC60 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C108 H56 Cu N4 ' _chemical_formula_moiety '?' _chemical_formula_weight 1473.20 _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 14.3392(5) _cell_length_b 17.1603(7) _cell_length_c 14.1546(6) _cell_angle_alpha 104.402(2) _cell_angle_beta 104.378(1) _cell_angle_gamma 87.379(2) _cell_volume 3267.4(2) _cell_formula_units_Z 2 _cell_measurement_reflns_used 18498 _cell_measurement_theta_min 2.0 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 83.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.497 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.400 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(Higashi, 1995)' _exptl_absorpt_correction_T_min 0.762 _exptl_absorpt_correction_T_max 0.961 #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K$a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method $w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 30839 _diffrn_reflns_av_R_equivalents 0.030 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9818 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9818 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -22 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 17 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 14695 _reflns_number_gt 11225 _reflns_threshold_expression F^2^>3.0$s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0369 _refine_ls_wR_factor_ref 0.0732 _refine_ls_hydrogen_treatment refall _refine_ls_number_reflns 11225 _refine_ls_number_parameters 1242 _refine_ls_goodness_of_fit_ref 2.937 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[$s^2^(Fo^2^) + (0.01000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 4.3652 _refine_diff_density_max 0.39 _refine_diff_density_min -0.84 _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 'Cu' 'Cu' 0.320 1.265 ;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 Cu(1) Cu 0.08364(2) 0.38992(1) 1.03420(2) 0.01000(6) Uani 1.00 d . . . N(1) N 0.0211(1) 0.31101(9) 1.0828(1) 0.0113(4) Uani 1.00 d . . . N(2) N 0.1489(1) 0.46516(9) 0.9828(1) 0.0102(4) Uani 1.00 d . . . N(3) N -0.0263(1) 0.37607(9) 0.9132(1) 0.0104(4) Uani 1.00 d . . . N(4) N 0.1953(1) 0.40088(9) 1.1534(1) 0.0111(4) Uani 1.00 d . . . C(1) C 0.3544(1) 0.5918(1) 0.9788(2) 0.0145(5) Uani 1.00 d . . . C(2) C 0.0222(1) 0.4743(1) 0.8350(1) 0.0119(5) Uani 1.00 d . . . C(3) C 0.2026(1) 0.3699(1) 1.2354(1) 0.0122(5) Uani 1.00 d . . . C(4) C 0.1335(1) 0.3211(1) 1.2463(1) 0.0130(5) Uani 1.00 d . . . C(5) C 0.5025(2) -0.2279(1) 0.6360(2) 0.0235(6) Uani 1.00 d . . . C(6) C 0.4061(2) 0.0982(1) 0.5305(2) 0.0216(6) Uani 1.00 d . . . C(7) C 0.2403(1) 0.4977(1) 1.0218(1) 0.0111(5) Uani 1.00 d . . . C(8) C -0.1643(1) 0.3284(1) 0.7889(1) 0.0126(5) Uani 1.00 d . . . C(9) C 0.3023(1) 0.4840(1) 1.1073(1) 0.0125(5) Uani 1.00 d . . . C(10) C 0.1117(1) 0.4947(1) 0.8998(1) 0.0108(5) Uani 1.00 d . . . C(11) C 0.2903(1) 0.2939(1) 0.9525(1) 0.0174(5) Uani 1.00 d . . . C(12) C 0.0505(1) 0.2918(1) 1.1746(1) 0.0126(5) Uani 1.00 d . . . C(13) C 0.4421(1) 0.3136(1) 0.7945(2) 0.0176(5) Uani 1.00 d . . . C(14) C 0.1432(2) 0.0114(1) 0.5253(2) 0.0260(6) Uani 1.00 d . . . C(15) C -0.1157(1) 0.2688(1) 0.9387(1) 0.0129(5) Uani 1.00 d . . . C(16) C 0.0809(1) 0.0718(1) 0.5539(2) 0.0248(6) Uani 1.00 d . . . C(17) C 0.8670(2) 0.0366(1) 0.8132(2) 0.0219(6) Uani 1.00 d . . . C(18) C 0.4412(2) -0.0326(1) 0.6960(2) 0.0254(6) Uani 1.00 d . . . C(19) C -0.0406(1) 0.4167(1) 0.8383(1) 0.0107(5) Uani 1.00 d . . . C(20) C 0.2204(2) 0.2427(1) 0.5438(2) 0.0212(6) Uani 1.00 d . . . C(21) C 0.1997(1) 0.2973(1) 0.6257(2) 0.0195(6) Uani 1.00 d . . . C(22) C 0.1792(2) -0.0434(1) 0.5878(2) 0.0262(6) Uani 1.00 d . . . C(23) C 0.5126(1) 0.2065(1) 0.9182(2) 0.0217(6) Uani 1.00 d . . . C(24) C -0.1619(2) 0.1533(1) 1.0590(2) 0.0179(6) Uani 1.00 d . . . C(25) C -0.1265(1) 0.3879(1) 0.7612(1) 0.0125(5) Uani 1.00 d . . . C(26) C 0.5016(1) 0.1265(1) 0.9308(2) 0.0236(6) Uani 1.00 d . . . C(27) C 0.1986(1) 0.2599(1) 0.9290(2) 0.0178(6) Uani 1.00 d . . . C(28) C 0.4157(2) 0.5499(2) 0.9079(2) 0.0299(7) Uani 1.00 d . . . C(29) C -0.1069(2) 0.3841(1) 0.5870(2) 0.0183(6) Uani 1.00 d . . . C(30) C 0.3454(2) -0.0682(1) 0.6705(2) 0.0258(6) Uani 1.00 d . . . C(31) C 0.1740(2) 0.5327(1) 0.7012(2) 0.0186(6) Uani 1.00 d . . . C(32) C 0.4711(2) -0.0024(1) 0.8039(2) 0.0252(6) Uani 1.00 d . . . C(33) C 0.5117(2) -0.2298(1) 0.7344(2) 0.0264(6) Uani 1.00 d . . . C(34) C 0.1165(1) 0.0576(1) 0.8159(2) 0.0208(6) Uani 1.00 d . . . C(35) C 0.2946(1) 0.3911(1) 1.3062(1) 0.0135(5) Uani 1.00 d . . . C(36) C -0.1019(1) 0.3219(1) 0.8840(1) 0.0120(5) Uani 1.00 d . . . C(37) C 0.3950(2) 0.0183(1) 0.5431(2) 0.0243(6) Uani 1.00 d . . . C(38) C 0.4648(2) 0.0097(1) 0.6326(2) 0.0243(6) Uani 1.00 d . . . C(39) C 0.1640(1) 0.5880(1) 0.8011(1) 0.0134(5) Uani 1.00 d . . . C(40) C 0.1998(2) 0.0135(1) 0.8523(2) 0.0208(6) Uani 1.00 d . . . C(41) C 0.0699(1) 0.2092(1) 0.6267(2) 0.0219(6) Uani 1.00 d . . . C(42) C 0.3938(1) 0.2645(1) 0.6191(2) 0.0187(6) Uani 1.00 d . . . C(43) C 0.2813(1) 0.4397(1) 1.1699(1) 0.0123(5) Uani 1.00 d . . . C(44) C 0.1523(1) 0.3106(1) 0.7762(2) 0.0179(5) Uani 1.00 d . . . C(45) C 0.4455(1) 0.4665(1) 1.3057(2) 0.0164(5) Uani 1.00 d . . . C(46) C 0.2608(1) 0.5484(1) 0.9614(1) 0.0122(5) Uani 1.00 d . . . C(47) C 0.3628(1) 0.1733(1) 1.0013(1) 0.0198(6) Uani 1.00 d . . . C(48) C -0.2521(1) 0.2771(1) 0.7329(2) 0.0176(5) Uani 1.00 d . . . C(49) C 0.2480(1) 0.3464(1) 0.8013(2) 0.0173(5) Uani 1.00 d . . . C(50) C 0.3198(2) 0.2255(1) 0.5407(2) 0.0194(6) Uani 1.00 d . . . C(51) C 0.3150(1) 0.3381(1) 0.8871(2) 0.0172(5) Uani 1.00 d . . . C(52) C 0.3231(2) 0.3734(1) 1.4076(2) 0.0158(5) Uani 1.00 d . . . C(53) C 0.1810(1) 0.5471(1) 0.8859(1) 0.0118(5) Uani 1.00 d . . . C(54) C -0.0071(2) 0.2000(1) 1.2728(2) 0.0176(6) Uani 1.00 d . . . C(55) C 0.3451(1) 0.4325(1) 1.2640(1) 0.0131(5) Uani 1.00 d . . . C(56) C 0.1099(1) 0.1391(1) 0.8591(2) 0.0186(6) Uani 1.00 d . . . C(57) C 0.0919(1) 0.1517(1) 0.5415(2) 0.0238(6) Uani 1.00 d . . . C(58) C -0.0813(1) 0.2143(1) 1.0921(1) 0.0142(5) Uani 1.00 d . . . C(59) C -0.1619(1) 0.4179(1) 0.6677(2) 0.0142(5) Uani 1.00 d . . . C(60) C 0.4776(1) 0.2206(1) 0.6563(2) 0.0186(6) Uani 1.00 d . . . C(61) C 0.4281(2) 0.1102(1) 0.9717(2) 0.0217(6) Uani 1.00 d . . . C(62) C 0.2669(2) 0.1373(1) 0.9761(2) 0.0194(6) Uani 1.00 d . . . C(63) C 0.5073(1) 0.2509(1) 0.7643(2) 0.0184(5) Uani 1.00 d . . . C(64) C -0.2315(2) 0.2040(1) 0.6548(2) 0.0254(6) Uani 1.00 d . . . C(65) C -0.0514(2) 0.2554(2) 1.3522(2) 0.0268(7) Uani 1.00 d . . . C(66) C 0.0449(1) 0.1646(1) 0.6926(2) 0.0211(6) Uani 1.00 d . . . C(67) C 0.2771(1) 0.3380(1) 0.7084(2) 0.0169(5) Uani 1.00 d . . . C(68) C 0.2812(2) 0.4330(1) 1.4859(2) 0.0210(6) Uani 1.00 d . . . C(69) C 0.1514(2) -0.0356(1) 0.6774(2) 0.0242(6) Uani 1.00 d . . . C(70) C 0.1875(1) 0.1798(1) 0.9414(2) 0.0180(6) Uani 1.00 d . . . C(71) C 0.4834(1) 0.1389(1) 0.6125(2) 0.0205(6) Uani 1.00 d . . . C(72) C -0.0598(1) 0.2648(1) 1.0326(1) 0.0123(5) Uani 1.00 d . . . C(73) C 0.5198(1) 0.0847(1) 0.6762(2) 0.0218(6) Uani 1.00 d . . . C(74) C 0.3938(2) -0.0195(1) 0.8467(2) 0.0238(6) Uani 1.00 d . . . C(75) C -0.0143(1) 0.2324(1) 1.1819(1) 0.0141(5) Uani 1.00 d . . . C(76) C 0.3167(2) -0.0602(1) 0.7641(2) 0.0240(6) Uani 1.00 d . . . C(77) C 0.3720(1) 0.3223(1) 0.7051(2) 0.0178(6) Uani 1.00 d . . . C(78) C 0.4224(2) -0.2607(1) 0.5633(2) 0.0282(7) Uani 1.00 d . . . C(79) C 0.2740(2) 0.0523(1) 0.9314(2) 0.0213(6) Uani 1.00 d . . . C(80) C 0.3733(2) 0.0354(1) 0.9281(2) 0.0227(6) Uani 1.00 d . . . C(81) C 0.0861(1) 0.0274(1) 0.7073(2) 0.0222(6) Uani 1.00 d . . . C(82) C 0.1227(1) 0.2807(1) 0.6685(2) 0.0195(6) Uani 1.00 d . . . C(83) C 0.7712(2) 0.0218(1) 0.7626(2) 0.0220(6) Uani 1.00 d . . . C(84) C 0.2216(2) -0.0441(1) 0.7669(2) 0.0232(6) Uani 1.00 d . . . C(85) C 0.1287(1) 0.2683(1) 0.8388(2) 0.0178(5) Uani 1.00 d . . . C(86) C 0.3265(2) 0.1404(1) 0.4956(2) 0.0217(6) Uani 1.00 d . . . C(87) C 0.0734(1) 0.1935(1) 0.7959(2) 0.0193(6) Uani 1.00 d . . . C(88) C 0.4140(1) 0.3209(1) 0.8835(2) 0.0185(5) Uani 1.00 d . . . C(89) C 0.2783(2) -0.0603(1) 0.5851(2) 0.0271(6) Uani 1.00 d . . . C(90) C 0.1660(2) 0.1677(1) 0.5007(2) 0.0232(6) Uani 1.00 d . . . C(91) C 0.2309(2) 0.1050(1) 0.4710(2) 0.0232(6) Uani 1.00 d . . . C(92) C 0.2201(2) 0.0286(1) 0.4829(2) 0.0260(6) Uani 1.00 d . . . C(93) C 0.4504(1) 0.2669(1) 0.9470(2) 0.0201(6) Uani 1.00 d . . . C(94) C 0.5483(1) 0.1135(1) 0.7798(2) 0.0226(6) Uani 1.00 d . . . C(95) C 0.4494(2) 0.5550(1) 1.3631(2) 0.0251(6) Uani 1.00 d . . . C(96) C 0.7730(2) -0.0979(1) 0.8205(2) 0.0258(7) Uani 1.00 d . . . C(97) C 0.3732(2) 0.2496(1) 0.9894(1) 0.0193(6) Uani 1.00 d . . . C(98) C 0.5234(1) 0.0692(1) 0.8453(2) 0.0232(6) Uani 1.00 d . . . C(99) C 0.3030(2) -0.0155(1) 0.5199(2) 0.0257(6) Uani 1.00 d . . . C(100) C 0.8675(2) -0.0819(1) 0.8734(2) 0.0272(7) Uani 1.00 d . . . C(101) C 0.3596(2) -0.2975(1) 0.6884(2) 0.0287(7) Uani 1.00 d . . . C(102) C 0.9150(2) -0.0151(1) 0.8691(2) 0.0256(7) Uani 1.00 d . . . C(103) C -0.2557(2) 0.1855(1) 1.0836(2) 0.0260(7) Uani 1.00 d . . . C(104) C 0.7245(2) -0.0458(1) 0.7655(2) 0.0243(6) Uani 1.00 d . . . C(105) C 0.4398(2) -0.2645(1) 0.7611(2) 0.0280(7) Uani 1.00 d . . . C(106) C 0.5417(1) 0.1985(1) 0.8255(2) 0.0209(6) Uani 1.00 d . . . C(107) C 0.3504(2) -0.2958(1) 0.5894(2) 0.0316(7) Uani 1.00 d . . . C(108) C 0.0516(1) 0.0801(1) 0.6469(2) 0.0230(6) Uani 1.00 d . . . H(1) H 0.517(2) 0.575(1) 1.386(2) 0.028(6) Uiso 1.00 calc . . . H(2) H 0.412(2) 0.590(1) 1.320(2) 0.038(7) Uiso 1.00 calc . . . H(3) H 0.420(2) 0.561(1) 1.425(2) 0.040(7) Uiso 1.00 calc . . . H(4) H 0.303(2) 0.421(1) 1.554(2) 0.025(6) Uiso 1.00 calc . . . H(5) H 0.303(1) 0.490(1) 1.494(1) 0.016(5) Uiso 1.00 calc . . . H(6) H 0.209(2) 0.429(1) 1.467(2) 0.027(6) Uiso 1.00 calc . . . H(7) H 0.429(2) 0.498(2) 0.915(2) 0.046(8) Uiso 1.00 calc . . . H(8) H 0.382(2) 0.545(2) 0.837(2) 0.051(8) Uiso 1.00 calc . . . H(9) H 0.474(2) 0.577(1) 0.922(2) 0.028(6) Uiso 1.00 calc . . . H(10) H 0.128(1) 0.487(1) 0.676(2) 0.020(6) Uiso 1.00 calc . . . H(11) H 0.161(2) 0.560(1) 0.652(2) 0.031(7) Uiso 1.00 calc . . . H(12) H 0.238(2) 0.512(1) 0.703(2) 0.024(6) Uiso 1.00 calc . . . H(13) H -0.112(1) 0.326(1) 0.565(2) 0.017(6) Uiso 1.00 calc . . . H(14) H -0.132(2) 0.403(1) 0.525(2) 0.023(6) Uiso 1.00 calc . . . H(15) H -0.037(2) 0.399(1) 0.612(2) 0.031(6) Uiso 1.00 calc . . . H(16) H -0.290(2) 0.171(1) 0.621(2) 0.039(7) Uiso 1.00 calc . . . H(17) H -0.211(2) 0.221(1) 0.598(2) 0.038(7) Uiso 1.00 calc . . . H(18) H -0.180(2) 0.171(1) 0.684(2) 0.031(7) Uiso 1.00 calc . . . H(19) H -0.015(2) 0.311(1) 1.379(2) 0.034(7) Uiso 1.00 calc . . . H(20) H -0.120(2) 0.261(1) 1.322(2) 0.038(7) Uiso 1.00 calc . . . H(21) H -0.048(2) 0.230(1) 1.411(2) 0.032(7) Uiso 1.00 calc . . . H(22) H -0.247(2) 0.210(1) 1.160(2) 0.042(8) Uiso 1.00 calc . . . H(23) H -0.280(2) 0.228(1) 1.051(2) 0.035(7) Uiso 1.00 calc . . . H(24) H -0.307(2) 0.141(1) 1.060(2) 0.030(6) Uiso 1.00 calc . . . H(25) H 0.899(2) 0.083(1) 0.811(2) 0.025(6) Uiso 1.00 calc . . . H(26) H 0.735(2) 0.056(1) 0.724(2) 0.025(6) Uiso 1.00 calc . . . H(27) H 0.741(2) -0.146(1) 0.824(2) 0.033(7) Uiso 1.00 calc . . . H(28) H 0.900(2) -0.117(1) 0.913(2) 0.028(6) Uiso 1.00 calc . . . H(29) H 0.983(2) -0.003(1) 0.907(2) 0.032(7) Uiso 1.00 calc . . . H(30) H 0.652(2) -0.055(1) 0.729(2) 0.035(7) Uiso 1.00 calc . . . H(31) H 0.553(2) -0.203(1) 0.618(2) 0.032(7) Uiso 1.00 calc . . . H(32) H 0.570(2) -0.206(1) 0.788(2) 0.042(7) Uiso 1.00 calc . . . H(33) H 0.413(2) -0.261(1) 0.493(2) 0.027(6) Uiso 1.00 calc . . . H(34) H 0.309(2) -0.322(1) 0.706(2) 0.033(7) Uiso 1.00 calc . . . H(35) H 0.449(2) -0.264(1) 0.829(2) 0.033(7) Uiso 1.00 calc . . . H(36) H 0.293(2) -0.317(1) 0.539(2) 0.041(7) Uiso 1.00 calc . . . H(37) H 0.484(1) 0.434(1) 1.352(2) 0.020(6) Uiso 1.00 calc . . . H(38) H 0.476(1) 0.458(1) 1.249(2) 0.014(5) Uiso 1.00 calc . . . H(39) H 0.302(1) 0.317(1) 1.400(1) 0.013(5) Uiso 1.00 calc . . . H(40) H 0.393(1) 0.374(1) 1.431(1) 0.015(5) Uiso 1.00 calc . . . H(41) H -0.173(1) 0.128(1) 0.986(2) 0.015(5) Uiso 1.00 calc . . . H(42) H -0.143(2) 0.111(1) 1.095(2) 0.025(6) Uiso 1.00 calc . . . H(43) H 0.063(2) 0.190(1) 1.305(2) 0.024(6) Uiso 1.00 calc . . . H(44) H -0.037(1) 0.147(1) 1.251(2) 0.022(6) Uiso 1.00 calc . . . H(45) H 0.390(1) 0.598(1) 1.046(2) 0.011(5) Uiso 1.00 calc . . . H(46) H 0.339(2) 0.647(1) 0.968(2) 0.030(6) Uiso 1.00 calc . . . H(47) H 0.211(1) 0.634(1) 0.821(1) 0.009(5) Uiso 1.00 calc . . . H(48) H 0.098(1) 0.612(1) 0.792(1) 0.013(5) Uiso 1.00 calc . . . H(49) H -0.279(1) 0.262(1) 0.782(2) 0.018(6) Uiso 1.00 calc . . . H(50) H -0.306(2) 0.310(1) 0.695(2) 0.030(7) Uiso 1.00 calc . . . H(51) H -0.230(1) 0.404(1) 0.639(1) 0.014(5) Uiso 1.00 calc . . . H(52) H -0.158(1) 0.475(1) 0.685(1) 0.010(5) Uiso 1.00 calc . . . H(53) H 0.365(1) 0.509(1) 1.127(1) 0.008(5) Uiso 1.00 calc . . . H(54) H 0.003(1) 0.499(1) 0.779(1) 0.011(5) Uiso 1.00 calc . . . H(55) H 0.149(1) 0.305(1) 1.309(2) 0.014(5) Uiso 1.00 calc . . . H(56) H -0.173(1) 0.234(1) 0.912(1) 0.001(4) 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 Cu(1) 0.0102(1) 0.0107(1) 0.0093(1) -0.00119(9) 0.00247(9) 0.00247(9) N(1) 0.0098(8) 0.0127(8) 0.0109(8) -0.0004(7) 0.0016(7) 0.0030(7) N(2) 0.0094(8) 0.0109(8) 0.0094(8) -0.0005(6) 0.0022(7) 0.0009(7) N(3) 0.0097(8) 0.0111(8) 0.0106(8) -0.0007(6) 0.0035(7) 0.0016(7) N(4) 0.0114(8) 0.0124(8) 0.0091(8) -0.0021(6) 0.0028(7) 0.0015(7) C(1) 0.016(1) 0.013(1) 0.013(1) -0.0036(8) 0.0021(9) 0.0013(8) C(2) 0.015(1) 0.0107(10) 0.0097(10) 0.0014(8) 0.0035(8) 0.0027(8) C(3) 0.015(1) 0.0108(10) 0.0111(10) 0.0036(8) 0.0042(8) 0.0025(8) C(4) 0.016(1) 0.015(1) 0.0102(10) 0.0035(8) 0.0038(8) 0.0061(8) C(5) 0.025(1) 0.016(1) 0.033(1) 0.0040(9) 0.014(1) 0.007(1) C(6) 0.027(1) 0.023(1) 0.019(1) 0.0009(9) 0.0182(10) 0.0010(9) C(7) 0.0119(10) 0.0097(9) 0.0116(10) 0.0005(7) 0.0051(8) -0.0001(8) C(8) 0.0099(10) 0.014(1) 0.0130(10) 0.0011(8) 0.0041(8) 0.0012(8) C(9) 0.011(1) 0.013(1) 0.0128(10) -0.0032(8) 0.0041(8) -0.0005(8) C(10) 0.0134(10) 0.0088(9) 0.0106(9) 0.0017(7) 0.0063(8) 0.0001(8) C(11) 0.026(1) 0.013(1) 0.011(1) -0.0026(9) 0.0076(9) -0.0046(8) C(12) 0.014(1) 0.0113(10) 0.014(1) 0.0013(8) 0.0068(8) 0.0022(8) C(13) 0.016(1) 0.012(1) 0.025(1) -0.0076(8) 0.0047(9) 0.0037(9) C(14) 0.027(1) 0.025(1) 0.018(1) -0.0137(10) 0.0015(10) -0.0073(10) C(15) 0.0111(10) 0.0132(10) 0.014(1) -0.0027(8) 0.0050(8) 0.0004(8) C(16) 0.016(1) 0.032(1) 0.019(1) -0.0117(10) -0.0053(9) -0.001(1) C(17) 0.022(1) 0.024(1) 0.022(1) 0.0014(10) 0.0099(10) 0.006(1) C(18) 0.027(1) 0.013(1) 0.042(1) 0.0116(9) 0.020(1) 0.007(1) C(19) 0.0109(9) 0.0115(10) 0.0095(9) 0.0029(8) 0.0043(8) 0.0011(8) C(20) 0.025(1) 0.027(1) 0.013(1) 0.0019(9) 0.0004(9) 0.0130(9) C(21) 0.022(1) 0.019(1) 0.022(1) 0.0074(9) 0.0055(9) 0.0140(9) C(22) 0.031(1) 0.014(1) 0.028(1) -0.0127(10) 0.008(1) -0.0089(10) C(23) 0.011(1) 0.028(1) 0.022(1) -0.0059(9) -0.0064(9) 0.0069(10) C(24) 0.022(1) 0.015(1) 0.018(1) -0.0054(9) 0.0047(9) 0.0053(9) C(25) 0.0112(10) 0.014(1) 0.0110(10) 0.0035(8) 0.0039(8) 0.0002(8) C(26) 0.013(1) 0.031(1) 0.026(1) 0.0035(9) -0.0041(9) 0.014(1) C(27) 0.024(1) 0.016(1) 0.016(1) 0.0033(9) 0.0132(9) -0.0012(9) C(28) 0.018(1) 0.031(1) 0.036(2) -0.013(1) 0.014(1) -0.008(1) C(29) 0.020(1) 0.022(1) 0.013(1) 0.0006(9) 0.0042(9) 0.0040(9) C(30) 0.038(1) 0.006(1) 0.037(1) 0.0031(9) 0.020(1) 0.0020(10) C(31) 0.023(1) 0.019(1) 0.014(1) 0.0004(10) 0.0057(10) 0.0056(9) C(32) 0.023(1) 0.019(1) 0.041(1) 0.0135(9) 0.013(1) 0.016(1) C(33) 0.021(1) 0.030(1) 0.023(1) -0.0027(10) 0.000(1) 0.002(1) C(34) 0.017(1) 0.021(1) 0.030(1) -0.0060(9) 0.0143(10) 0.0073(10) C(35) 0.014(1) 0.013(1) 0.013(1) 0.0025(8) 0.0037(8) 0.0023(8) C(36) 0.0114(10) 0.0122(10) 0.0120(10) -0.0013(8) 0.0057(8) -0.0008(8) C(37) 0.033(1) 0.019(1) 0.024(1) 0.0047(10) 0.021(1) -0.0030(10) C(38) 0.025(1) 0.016(1) 0.037(1) 0.0094(9) 0.023(1) 0.003(1) C(39) 0.015(1) 0.013(1) 0.014(1) -0.0007(8) 0.0051(9) 0.0045(8) C(40) 0.025(1) 0.016(1) 0.029(1) -0.0040(9) 0.013(1) 0.0110(10) C(41) 0.010(1) 0.032(1) 0.022(1) 0.0027(9) -0.0024(9) 0.011(1) C(42) 0.024(1) 0.018(1) 0.021(1) -0.0013(9) 0.0127(10) 0.0098(9) C(43) 0.0126(10) 0.0108(10) 0.0120(10) 0.0012(8) 0.0041(8) -0.0006(8) C(44) 0.016(1) 0.014(1) 0.026(1) 0.0101(8) 0.0092(9) 0.0062(9) C(45) 0.013(1) 0.023(1) 0.013(1) 0.0007(9) 0.0027(9) 0.0051(9) C(46) 0.014(1) 0.0097(10) 0.0130(10) 0.0005(8) 0.0057(8) 0.0009(8) C(47) 0.023(1) 0.028(1) 0.0081(10) -0.0018(9) 0.0003(9) 0.0063(9) C(48) 0.012(1) 0.021(1) 0.018(1) -0.0041(9) 0.0009(9) 0.0042(9) C(49) 0.023(1) 0.0063(10) 0.023(1) 0.0039(8) 0.0090(9) 0.0033(9) C(50) 0.027(1) 0.023(1) 0.014(1) 0.0016(9) 0.0095(9) 0.0104(9) C(51) 0.025(1) 0.0075(10) 0.017(1) -0.0025(8) 0.0076(9) -0.0030(8) C(52) 0.016(1) 0.018(1) 0.013(1) 0.0014(9) 0.0024(9) 0.0054(9) C(53) 0.015(1) 0.0082(9) 0.0125(10) -0.0003(8) 0.0058(8) 0.0005(8) C(54) 0.020(1) 0.018(1) 0.018(1) -0.0014(9) 0.0052(9) 0.0086(9) C(55) 0.0118(10) 0.014(1) 0.0128(10) 0.0024(8) 0.0035(8) 0.0018(8) C(56) 0.015(1) 0.023(1) 0.024(1) -0.0007(9) 0.0140(9) 0.0071(10) C(57) 0.015(1) 0.034(1) 0.017(1) -0.0034(10) -0.0061(9) 0.0055(10) C(58) 0.016(1) 0.0115(10) 0.017(1) 0.0006(8) 0.0070(9) 0.0037(8) C(59) 0.010(1) 0.016(1) 0.014(1) 0.0012(8) -0.0005(8) 0.0037(9) C(60) 0.015(1) 0.020(1) 0.027(1) -0.0023(8) 0.0120(9) 0.0092(9) C(61) 0.020(1) 0.028(1) 0.017(1) 0.0030(9) -0.0028(9) 0.0135(9) C(62) 0.026(1) 0.024(1) 0.013(1) -0.0017(9) 0.0098(9) 0.0071(9) C(63) 0.0094(10) 0.019(1) 0.028(1) -0.0069(8) 0.0049(9) 0.0067(10) C(64) 0.024(1) 0.019(1) 0.027(1) -0.007(1) 0.000(1) -0.001(1) C(65) 0.029(1) 0.037(1) 0.020(1) 0.007(1) 0.011(1) 0.014(1) C(66) 0.0056(10) 0.029(1) 0.028(1) 0.0000(9) 0.0019(9) 0.008(1) C(67) 0.024(1) 0.0092(10) 0.021(1) 0.0018(8) 0.0077(9) 0.0075(9) C(68) 0.026(1) 0.024(1) 0.015(1) 0.0040(10) 0.0066(10) 0.0077(10) C(69) 0.026(1) 0.012(1) 0.034(1) -0.0109(9) 0.009(1) -0.0008(10) C(70) 0.022(1) 0.021(1) 0.015(1) -0.0013(9) 0.0137(9) 0.0029(9) C(71) 0.017(1) 0.024(1) 0.028(1) 0.0034(9) 0.0178(10) 0.0083(10) C(72) 0.015(1) 0.0095(10) 0.014(1) 0.0006(8) 0.0070(8) 0.0016(8) C(73) 0.013(1) 0.023(1) 0.036(1) 0.0085(9) 0.0170(10) 0.009(1) C(74) 0.026(1) 0.016(1) 0.037(1) 0.0080(9) 0.012(1) 0.018(1) C(75) 0.016(1) 0.012(1) 0.017(1) 0.0008(8) 0.0068(9) 0.0054(8) C(76) 0.034(1) 0.008(1) 0.036(1) 0.0029(9) 0.017(1) 0.0089(10) C(77) 0.022(1) 0.012(1) 0.023(1) -0.0029(8) 0.0084(9) 0.0079(9) C(78) 0.038(1) 0.030(1) 0.017(1) 0.008(1) 0.009(1) 0.004(1) C(79) 0.029(1) 0.019(1) 0.024(1) 0.0012(9) 0.014(1) 0.0141(10) C(80) 0.029(1) 0.022(1) 0.023(1) 0.0035(10) 0.0060(10) 0.0177(10) C(81) 0.015(1) 0.021(1) 0.030(1) -0.0121(9) 0.0085(10) 0.0018(10) C(82) 0.015(1) 0.022(1) 0.024(1) 0.0105(9) 0.0039(9) 0.0120(10) C(83) 0.022(1) 0.030(1) 0.015(1) 0.0075(10) 0.0070(9) 0.0069(10) C(84) 0.030(1) 0.010(1) 0.034(1) -0.0051(9) 0.014(1) 0.0070(10) C(85) 0.016(1) 0.017(1) 0.023(1) 0.0061(8) 0.0120(9) 0.0017(9) C(86) 0.030(1) 0.027(1) 0.011(1) -0.0002(10) 0.0115(9) 0.0028(9) C(87) 0.010(1) 0.024(1) 0.027(1) 0.0023(8) 0.0106(9) 0.0056(10) C(88) 0.019(1) 0.013(1) 0.018(1) -0.0101(8) -0.0002(9) -0.0027(9) C(89) 0.041(1) 0.009(1) 0.031(1) -0.0047(10) 0.018(1) -0.0082(9) C(90) 0.024(1) 0.034(1) 0.010(1) -0.0013(10) -0.0032(9) 0.0074(10) C(91) 0.029(1) 0.029(1) 0.009(1) -0.0033(10) 0.0031(9) 0.0013(9) C(92) 0.032(1) 0.027(1) 0.012(1) -0.008(1) 0.0064(10) -0.0107(9) C(93) 0.017(1) 0.021(1) 0.016(1) -0.0088(9) -0.0032(9) -0.0006(9) C(94) 0.008(1) 0.026(1) 0.037(1) 0.0043(9) 0.0069(10) 0.013(1) C(95) 0.017(1) 0.024(1) 0.029(1) -0.0068(10) 0.001(1) 0.000(1) C(96) 0.032(1) 0.028(1) 0.023(1) 0.000(1) 0.018(1) 0.003(1) C(97) 0.023(1) 0.023(1) 0.0086(10) -0.0061(9) 0.0020(9) -0.0011(9) C(98) 0.012(1) 0.026(1) 0.033(1) 0.0083(9) 0.0028(10) 0.014(1) C(99) 0.038(1) 0.016(1) 0.020(1) -0.0028(10) 0.016(1) -0.0086(9) C(100) 0.027(1) 0.033(1) 0.031(1) 0.013(1) 0.017(1) 0.017(1) C(101) 0.024(1) 0.028(1) 0.036(1) -0.004(1) 0.012(1) 0.005(1) C(102) 0.017(1) 0.038(1) 0.025(1) 0.004(1) 0.009(1) 0.010(1) C(103) 0.015(1) 0.022(1) 0.042(2) -0.0033(10) 0.001(1) 0.013(1) C(104) 0.019(1) 0.038(1) 0.015(1) -0.001(1) 0.0062(9) 0.002(1) C(105) 0.029(1) 0.038(1) 0.019(1) 0.002(1) 0.007(1) 0.010(1) C(106) 0.0049(10) 0.027(1) 0.030(1) -0.0037(8) 0.0015(9) 0.008(1) C(107) 0.023(1) 0.032(1) 0.028(1) -0.002(1) -0.003(1) -0.005(1) C(108) 0.010(1) 0.029(1) 0.026(1) -0.0107(9) 0.0004(9) 0.001(1) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 Cu(1) N(1) 1.998(2) . . yes Cu(1) N(2) 1.997(2) . . yes Cu(1) N(3) 1.991(1) . . yes Cu(1) N(4) 1.993(1) . . yes N(1) C(12) 1.380(3) . . yes N(1) C(72) 1.369(2) . . yes N(2) C(7) 1.374(2) . . yes N(2) C(10) 1.372(3) . . yes N(3) C(19) 1.378(3) . . yes N(3) C(36) 1.374(2) . . yes N(4) C(3) 1.373(3) . . yes N(4) C(43) 1.370(3) . . yes C(1) C(28) 1.522(4) . . yes C(1) C(46) 1.501(3) . . yes C(2) C(10) 1.381(2) . . yes C(2) C(19) 1.383(3) . . yes C(3) C(4) 1.387(3) . . yes C(3) C(35) 1.443(2) . . yes C(4) C(12) 1.378(2) . . yes C(5) C(33) 1.374(4) . . yes C(5) C(78) 1.370(3) . . yes C(6) C(37) 1.447(3) . . yes C(6) C(71) 1.446(3) . . yes C(6) C(86) 1.376(3) . . yes C(7) C(9) 1.378(3) . . yes C(7) C(46) 1.446(3) . . yes C(8) C(25) 1.359(3) . . yes C(8) C(36) 1.446(3) . . yes C(8) C(48) 1.499(3) . . yes C(9) C(43) 1.393(3) . . yes C(10) C(53) 1.449(3) . . yes C(11) C(27) 1.391(3) . . yes C(11) C(51) 1.447(3) . . yes C(11) C(97) 1.439(3) . . yes C(12) C(75) 1.448(3) . . yes C(13) C(63) 1.446(3) . . yes C(13) C(77) 1.441(3) . . yes C(13) C(88) 1.392(3) . . yes C(14) C(16) 1.386(3) . . yes C(14) C(22) 1.441(3) . . yes C(14) C(92) 1.452(4) . . yes C(15) C(36) 1.384(3) . . yes C(15) C(72) 1.387(3) . . yes C(16) C(57) 1.445(4) . . yes C(16) C(108) 1.452(4) . . yes C(17) C(83) 1.384(3) . . yes C(17) C(102) 1.383(4) . . yes C(18) C(30) 1.454(3) . . yes C(18) C(32) 1.444(3) . . yes C(18) C(38) 1.394(4) . . yes C(19) C(25) 1.439(2) . . yes C(20) C(21) 1.383(3) . . yes C(20) C(50) 1.452(3) . . yes C(20) C(90) 1.449(3) . . yes C(21) C(67) 1.452(3) . . yes C(21) C(82) 1.454(4) . . yes C(22) C(69) 1.395(4) . . yes C(22) C(89) 1.446(4) . . yes C(23) C(26) 1.447(4) . . yes C(23) C(93) 1.386(3) . . yes C(23) C(106) 1.446(4) . . yes C(24) C(58) 1.500(3) . . yes C(24) C(103) 1.517(3) . . yes C(25) C(59) 1.501(3) . . yes C(26) C(61) 1.391(4) . . yes C(26) C(98) 1.449(3) . . yes C(27) C(70) 1.450(3) . . yes C(27) C(85) 1.448(3) . . yes C(29) C(59) 1.530(3) . . yes C(30) C(76) 1.455(4) . . yes C(30) C(89) 1.377(3) . . yes C(31) C(39) 1.531(3) . . yes C(32) C(74) 1.461(4) . . yes C(32) C(98) 1.387(3) . . yes C(33) C(105) 1.387(4) . . yes C(34) C(40) 1.438(3) . . yes C(34) C(56) 1.390(3) . . yes C(34) C(81) 1.454(3) . . yes C(35) C(52) 1.494(3) . . yes C(35) C(55) 1.364(3) . . yes C(37) C(38) 1.441(3) . . yes C(37) C(99) 1.394(3) . . yes C(38) C(73) 1.455(3) . . yes C(39) C(53) 1.500(3) . . yes C(40) C(79) 1.389(3) . . yes C(40) C(84) 1.450(3) . . yes C(41) C(57) 1.447(3) . . yes C(41) C(66) 1.460(4) . . yes C(41) C(82) 1.389(3) . . yes C(42) C(50) 1.383(3) . . yes C(42) C(60) 1.446(3) . . yes C(42) C(77) 1.457(3) . . yes C(43) C(55) 1.445(3) . . yes C(44) C(49) 1.454(3) . . yes C(44) C(82) 1.442(3) . . yes C(44) C(85) 1.384(4) . . yes C(45) C(55) 1.499(3) . . yes C(45) C(95) 1.531(3) . . yes C(46) C(53) 1.355(3) . . yes C(47) C(61) 1.449(3) . . yes C(47) C(62) 1.458(3) . . yes C(47) C(97) 1.381(3) . . yes C(48) C(64) 1.524(3) . . yes C(49) C(51) 1.383(3) . . yes C(49) C(67) 1.448(3) . . yes C(50) C(86) 1.450(3) . . yes C(51) C(88) 1.447(3) . . yes C(52) C(68) 1.532(3) . . yes C(54) C(65) 1.530(3) . . yes C(54) C(75) 1.503(3) . . yes C(56) C(70) 1.451(3) . . yes C(56) C(87) 1.443(3) . . yes C(57) C(90) 1.395(4) . . yes C(58) C(72) 1.440(3) . . yes C(58) C(75) 1.364(3) . . yes C(60) C(63) 1.446(3) . . yes C(60) C(71) 1.393(3) . . yes C(61) C(80) 1.450(3) . . yes C(62) C(70) 1.376(3) . . yes C(62) C(79) 1.447(3) . . yes C(63) C(106) 1.391(3) . . yes C(66) C(87) 1.382(3) . . yes C(66) C(108) 1.443(3) . . yes C(67) C(77) 1.385(3) . . yes C(69) C(81) 1.450(3) . . yes C(69) C(84) 1.445(3) . . yes C(71) C(73) 1.445(3) . . yes C(73) C(94) 1.387(3) . . yes C(74) C(76) 1.448(3) . . yes C(74) C(80) 1.381(3) . . yes C(76) C(84) 1.387(3) . . yes C(78) C(107) 1.384(4) . . yes C(79) C(80) 1.450(3) . . yes C(81) C(108) 1.387(3) . . yes C(83) C(104) 1.381(4) . . yes C(85) C(87) 1.453(3) . . yes C(86) C(91) 1.450(3) . . yes C(88) C(93) 1.440(3) . . yes C(89) C(99) 1.452(4) . . yes C(90) C(91) 1.442(3) . . yes C(91) C(92) 1.382(4) . . yes C(92) C(99) 1.438(3) . . yes C(93) C(97) 1.457(3) . . yes C(94) C(98) 1.451(4) . . yes C(94) C(106) 1.451(3) . . yes C(96) C(100) 1.378(3) . . yes C(96) C(104) 1.382(4) . . yes C(100) C(102) 1.380(4) . . yes C(101) C(105) 1.373(3) . . yes C(101) C(107) 1.383(4) . . 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 N(1) Cu(1) N(2) 177.72(6) . 1_555 1_555 yes N(1) Cu(1) N(3) 89.79(7) . 1_555 1_555 yes N(1) Cu(1) N(4) 89.97(7) . 1_555 1_555 yes N(2) Cu(1) N(3) 90.26(7) . 1_555 1_555 yes N(2) Cu(1) N(4) 89.92(7) . 1_555 1_555 yes N(3) Cu(1) N(4) 178.34(6) . 1_555 1_555 yes Cu(1) N(1) C(12) 127.1(1) . 1_555 1_555 yes Cu(1) N(1) C(72) 127.5(1) . 1_555 1_555 yes C(12) N(1) C(72) 105.4(2) . 1_555 1_555 yes Cu(1) N(2) C(7) 127.7(1) . 1_555 1_555 yes Cu(1) N(2) C(10) 126.9(1) . 1_555 1_555 yes C(7) N(2) C(10) 105.3(2) . 1_555 1_555 yes Cu(1) N(3) C(19) 127.2(1) . 1_555 1_555 yes Cu(1) N(3) C(36) 127.7(1) . 1_555 1_555 yes C(19) N(3) C(36) 105.1(1) . 1_555 1_555 yes Cu(1) N(4) C(3) 127.2(1) . 1_555 1_555 yes Cu(1) N(4) C(43) 127.3(1) . 1_555 1_555 yes C(3) N(4) C(43) 105.5(1) . 1_555 1_555 yes C(28) C(1) C(46) 113.0(2) . 1_555 1_555 yes C(10) C(2) C(19) 125.9(2) . 1_555 1_555 yes N(4) C(3) C(4) 124.7(2) . 1_555 1_555 yes N(4) C(3) C(35) 110.7(2) . 1_555 1_555 yes C(4) C(3) C(35) 124.6(2) . 1_555 1_555 yes C(3) C(4) C(12) 125.8(2) . 1_555 1_555 yes C(33) C(5) C(78) 120.3(2) . 1_555 1_555 yes C(37) C(6) C(71) 107.7(2) . 1_555 1_555 yes C(37) C(6) C(86) 120.2(2) . 1_555 1_555 yes C(71) C(6) C(86) 119.9(2) . 1_555 1_555 yes N(2) C(7) C(9) 124.0(2) . 1_555 1_555 yes N(2) C(7) C(46) 110.5(2) . 1_555 1_555 yes C(9) C(7) C(46) 125.5(2) . 1_555 1_555 yes C(25) C(8) C(36) 106.6(2) . 1_555 1_555 yes C(25) C(8) C(48) 128.0(2) . 1_555 1_555 yes C(36) C(8) C(48) 125.4(2) . 1_555 1_555 yes C(7) C(9) C(43) 126.1(2) . 1_555 1_555 yes N(2) C(10) C(2) 124.7(2) . 1_555 1_555 yes N(2) C(10) C(53) 110.9(1) . 1_555 1_555 yes C(2) C(10) C(53) 124.3(2) . 1_555 1_555 yes C(27) C(11) C(51) 119.8(2) . 1_555 1_555 yes C(27) C(11) C(97) 119.9(2) . 1_555 1_555 yes C(51) C(11) C(97) 108.3(2) . 1_555 1_555 yes N(1) C(12) C(4) 124.5(2) . 1_555 1_555 yes N(1) C(12) C(75) 110.5(1) . 1_555 1_555 yes C(4) C(12) C(75) 124.9(2) . 1_555 1_555 yes C(63) C(13) C(77) 107.9(2) . 1_555 1_555 yes C(63) C(13) C(88) 120.1(2) . 1_555 1_555 yes C(77) C(13) C(88) 119.9(2) . 1_555 1_555 yes C(16) C(14) C(22) 120.2(2) . 1_555 1_555 yes C(16) C(14) C(92) 119.8(2) . 1_555 1_555 yes C(22) C(14) C(92) 108.1(2) . 1_555 1_555 yes C(36) C(15) C(72) 125.9(2) . 1_555 1_555 yes C(14) C(16) C(57) 120.4(2) . 1_555 1_555 yes C(14) C(16) C(108) 120.1(2) . 1_555 1_555 yes C(57) C(16) C(108) 107.7(2) . 1_555 1_555 yes C(83) C(17) C(102) 120.0(2) . 1_555 1_555 yes C(30) C(18) C(32) 108.3(2) . 1_555 1_555 yes C(30) C(18) C(38) 119.1(2) . 1_555 1_555 yes C(32) C(18) C(38) 120.5(2) . 1_555 1_555 yes N(3) C(19) C(2) 124.4(2) . 1_555 1_555 yes N(3) C(19) C(25) 111.0(2) . 1_555 1_555 yes C(2) C(19) C(25) 124.6(2) . 1_555 1_555 yes C(21) C(20) C(50) 119.9(2) . 1_555 1_555 yes C(21) C(20) C(90) 120.1(2) . 1_555 1_555 yes C(50) C(20) C(90) 107.5(2) . 1_555 1_555 yes C(20) C(21) C(67) 120.3(2) . 1_555 1_555 yes C(20) C(21) C(82) 120.6(2) . 1_555 1_555 yes C(67) C(21) C(82) 107.5(2) . 1_555 1_555 yes C(14) C(22) C(69) 119.9(2) . 1_555 1_555 yes C(14) C(22) C(89) 108.2(2) . 1_555 1_555 yes C(69) C(22) C(89) 119.7(2) . 1_555 1_555 yes C(26) C(23) C(93) 120.3(2) . 1_555 1_555 yes C(26) C(23) C(106) 108.1(2) . 1_555 1_555 yes C(93) C(23) C(106) 120.0(2) . 1_555 1_555 yes C(58) C(24) C(103) 114.6(2) . 1_555 1_555 yes C(8) C(25) C(19) 106.6(2) . 1_555 1_555 yes C(8) C(25) C(59) 128.5(2) . 1_555 1_555 yes C(19) C(25) C(59) 124.8(2) . 1_555 1_555 yes C(23) C(26) C(61) 119.9(2) . 1_555 1_555 yes C(23) C(26) C(98) 107.8(2) . 1_555 1_555 yes C(61) C(26) C(98) 120.2(2) . 1_555 1_555 yes C(11) C(27) C(70) 119.6(2) . 1_555 1_555 yes C(11) C(27) C(85) 119.9(2) . 1_555 1_555 yes C(70) C(27) C(85) 108.1(2) . 1_555 1_555 yes C(18) C(30) C(76) 107.5(2) . 1_555 1_555 yes C(18) C(30) C(89) 120.7(2) . 1_555 1_555 yes C(76) C(30) C(89) 120.2(2) . 1_555 1_555 yes C(18) C(32) C(74) 108.1(2) . 1_555 1_555 yes C(18) C(32) C(98) 120.2(2) . 1_555 1_555 yes C(74) C(32) C(98) 119.7(2) . 1_555 1_555 yes C(5) C(33) C(105) 120.3(2) . 1_555 1_555 yes C(40) C(34) C(56) 120.3(2) . 1_555 1_555 yes C(40) C(34) C(81) 108.0(2) . 1_555 1_555 yes C(56) C(34) C(81) 119.8(2) . 1_555 1_555 yes C(3) C(35) C(52) 124.7(2) . 1_555 1_555 yes C(3) C(35) C(55) 106.6(2) . 1_555 1_555 yes C(52) C(35) C(55) 128.6(2) . 1_555 1_555 yes N(3) C(36) C(8) 110.7(2) . 1_555 1_555 yes N(3) C(36) C(15) 124.2(2) . 1_555 1_555 yes C(8) C(36) C(15) 125.1(2) . 1_555 1_555 yes C(6) C(37) C(38) 108.2(2) . 1_555 1_555 yes C(6) C(37) C(99) 119.5(2) . 1_555 1_555 yes C(38) C(37) C(99) 119.9(2) . 1_555 1_555 yes C(18) C(38) C(37) 120.5(2) . 1_555 1_555 yes C(18) C(38) C(73) 119.3(2) . 1_555 1_555 yes C(37) C(38) C(73) 108.1(2) . 1_555 1_555 yes C(31) C(39) C(53) 114.0(2) . 1_555 1_555 yes C(34) C(40) C(79) 120.0(2) . 1_555 1_555 yes C(34) C(40) C(84) 108.2(2) . 1_555 1_555 yes C(79) C(40) C(84) 120.1(2) . 1_555 1_555 yes C(57) C(41) C(66) 108.2(2) . 1_555 1_555 yes C(57) C(41) C(82) 120.1(2) . 1_555 1_555 yes C(66) C(41) C(82) 119.6(2) . 1_555 1_555 yes C(50) C(42) C(60) 120.2(2) . 1_555 1_555 yes C(50) C(42) C(77) 120.1(2) . 1_555 1_555 yes C(60) C(42) C(77) 107.6(2) . 1_555 1_555 yes N(4) C(43) C(9) 124.4(2) . 1_555 1_555 yes N(4) C(43) C(55) 110.8(2) . 1_555 1_555 yes C(9) C(43) C(55) 124.7(2) . 1_555 1_555 yes C(49) C(44) C(82) 108.0(2) . 1_555 1_555 yes C(49) C(44) C(85) 119.6(2) . 1_555 1_555 yes C(82) C(44) C(85) 120.4(2) . 1_555 1_555 yes C(55) C(45) C(95) 113.3(2) . 1_555 1_555 yes C(1) C(46) C(7) 125.8(2) . 1_555 1_555 yes C(1) C(46) C(53) 127.2(2) . 1_555 1_555 yes C(7) C(46) C(53) 107.0(2) . 1_555 1_555 yes C(61) C(47) C(62) 107.8(2) . 1_555 1_555 yes C(61) C(47) C(97) 120.4(2) . 1_555 1_555 yes C(62) C(47) C(97) 119.6(2) . 1_555 1_555 yes C(8) C(48) C(64) 113.0(2) . 1_555 1_555 yes C(44) C(49) C(51) 120.1(2) . 1_555 1_555 yes C(44) C(49) C(67) 107.8(2) . 1_555 1_555 yes C(51) C(49) C(67) 120.0(2) . 1_555 1_555 yes C(20) C(50) C(42) 119.9(2) . 1_555 1_555 yes C(20) C(50) C(86) 108.3(2) . 1_555 1_555 yes C(42) C(50) C(86) 119.9(2) . 1_555 1_555 yes C(11) C(51) C(49) 120.2(2) . 1_555 1_555 yes C(11) C(51) C(88) 107.8(2) . 1_555 1_555 yes C(49) C(51) C(88) 119.7(2) . 1_555 1_555 yes C(35) C(52) C(68) 112.7(2) . 1_555 1_555 yes C(10) C(53) C(39) 124.5(2) . 1_555 1_555 yes C(10) C(53) C(46) 106.3(2) . 1_555 1_555 yes C(39) C(53) C(46) 129.1(2) . 1_555 1_555 yes C(65) C(54) C(75) 113.0(2) . 1_555 1_555 yes C(35) C(55) C(43) 106.4(2) . 1_555 1_555 yes C(35) C(55) C(45) 128.0(2) . 1_555 1_555 yes C(43) C(55) C(45) 125.6(2) . 1_555 1_555 yes C(34) C(56) C(70) 119.7(2) . 1_555 1_555 yes C(34) C(56) C(87) 119.9(2) . 1_555 1_555 yes C(70) C(56) C(87) 108.3(2) . 1_555 1_555 yes C(16) C(57) C(41) 108.1(2) . 1_555 1_555 yes C(16) C(57) C(90) 119.4(2) . 1_555 1_555 yes C(41) C(57) C(90) 120.3(2) . 1_555 1_555 yes C(24) C(58) C(72) 125.5(2) . 1_555 1_555 yes C(24) C(58) C(75) 127.7(2) . 1_555 1_555 yes C(72) C(58) C(75) 106.8(2) . 1_555 1_555 yes C(25) C(59) C(29) 113.5(2) . 1_555 1_555 yes C(42) C(60) C(63) 108.0(2) . 1_555 1_555 yes C(42) C(60) C(71) 119.5(2) . 1_555 1_555 yes C(63) C(60) C(71) 120.4(2) . 1_555 1_555 yes C(26) C(61) C(47) 119.8(2) . 1_555 1_555 yes C(26) C(61) C(80) 119.6(2) . 1_555 1_555 yes C(47) C(61) C(80) 108.3(2) . 1_555 1_555 yes C(47) C(62) C(70) 119.8(2) . 1_555 1_555 yes C(47) C(62) C(79) 107.7(2) . 1_555 1_555 yes C(70) C(62) C(79) 120.8(2) . 1_555 1_555 yes C(13) C(63) C(60) 108.3(2) . 1_555 1_555 yes C(13) C(63) C(106) 119.3(2) . 1_555 1_555 yes C(60) C(63) C(106) 120.2(2) . 1_555 1_555 yes C(41) C(66) C(87) 120.1(2) . 1_555 1_555 yes C(41) C(66) C(108) 107.3(2) . 1_555 1_555 yes C(87) C(66) C(108) 120.5(2) . 1_555 1_555 yes C(21) C(67) C(49) 108.3(2) . 1_555 1_555 yes C(21) C(67) C(77) 119.9(2) . 1_555 1_555 yes C(49) C(67) C(77) 120.3(2) . 1_555 1_555 yes C(22) C(69) C(81) 120.0(2) . 1_555 1_555 yes C(22) C(69) C(84) 120.0(2) . 1_555 1_555 yes C(81) C(69) C(84) 108.0(2) . 1_555 1_555 yes C(27) C(70) C(56) 107.7(2) . 1_555 1_555 yes C(27) C(70) C(62) 120.4(2) . 1_555 1_555 yes C(56) C(70) C(62) 119.7(2) . 1_555 1_555 yes C(6) C(71) C(60) 120.2(2) . 1_555 1_555 yes C(6) C(71) C(73) 108.4(2) . 1_555 1_555 yes C(60) C(71) C(73) 119.3(2) . 1_555 1_555 yes N(1) C(72) C(15) 124.4(2) . 1_555 1_555 yes N(1) C(72) C(58) 110.9(2) . 1_555 1_555 yes C(15) C(72) C(58) 124.6(2) . 1_555 1_555 yes C(38) C(73) C(71) 107.5(2) . 1_555 1_555 yes C(38) C(73) C(94) 120.1(2) . 1_555 1_555 yes C(71) C(73) C(94) 120.5(2) . 1_555 1_555 yes C(32) C(74) C(76) 107.5(2) . 1_555 1_555 yes C(32) C(74) C(80) 120.0(2) . 1_555 1_555 yes C(76) C(74) C(80) 120.4(2) . 1_555 1_555 yes C(12) C(75) C(54) 125.3(2) . 1_555 1_555 yes C(12) C(75) C(58) 106.3(2) . 1_555 1_555 yes C(54) C(75) C(58) 128.5(2) . 1_555 1_555 yes C(30) C(76) C(74) 108.5(2) . 1_555 1_555 yes C(30) C(76) C(84) 119.6(2) . 1_555 1_555 yes C(74) C(76) C(84) 119.8(2) . 1_555 1_555 yes C(13) C(77) C(42) 108.2(2) . 1_555 1_555 yes C(13) C(77) C(67) 119.9(2) . 1_555 1_555 yes C(42) C(77) C(67) 119.8(2) . 1_555 1_555 yes C(5) C(78) C(107) 119.7(2) . 1_555 1_555 yes C(40) C(79) C(62) 119.5(2) . 1_555 1_555 yes C(40) C(79) C(80) 119.8(2) . 1_555 1_555 yes C(62) C(79) C(80) 108.4(2) . 1_555 1_555 yes C(61) C(80) C(74) 120.4(2) . 1_555 1_555 yes C(61) C(80) C(79) 107.7(2) . 1_555 1_555 yes C(74) C(80) C(79) 119.9(2) . 1_555 1_555 yes C(34) C(81) C(69) 107.8(2) . 1_555 1_555 yes C(34) C(81) C(108) 120.1(2) . 1_555 1_555 yes C(69) C(81) C(108) 119.9(2) . 1_555 1_555 yes C(21) C(82) C(41) 119.4(2) . 1_555 1_555 yes C(21) C(82) C(44) 108.4(2) . 1_555 1_555 yes C(41) C(82) C(44) 120.1(2) . 1_555 1_555 yes C(17) C(83) C(104) 120.0(2) . 1_555 1_555 yes C(40) C(84) C(69) 108.0(2) . 1_555 1_555 yes C(40) C(84) C(76) 119.9(2) . 1_555 1_555 yes C(69) C(84) C(76) 120.2(2) . 1_555 1_555 yes C(27) C(85) C(44) 120.4(2) . 1_555 1_555 yes C(27) C(85) C(87) 108.0(2) . 1_555 1_555 yes C(44) C(85) C(87) 119.9(2) . 1_555 1_555 yes C(6) C(86) C(50) 120.3(2) . 1_555 1_555 yes C(6) C(86) C(91) 120.2(2) . 1_555 1_555 yes C(50) C(86) C(91) 107.6(2) . 1_555 1_555 yes C(56) C(87) C(66) 120.1(2) . 1_555 1_555 yes C(56) C(87) C(85) 107.9(2) . 1_555 1_555 yes C(66) C(87) C(85) 119.9(2) . 1_555 1_555 yes C(13) C(88) C(51) 120.2(2) . 1_555 1_555 yes C(13) C(88) C(93) 120.4(2) . 1_555 1_555 yes C(51) C(88) C(93) 108.1(2) . 1_555 1_555 yes C(22) C(89) C(30) 120.3(2) . 1_555 1_555 yes C(22) C(89) C(99) 107.5(2) . 1_555 1_555 yes C(30) C(89) C(99) 119.9(2) . 1_555 1_555 yes C(20) C(90) C(57) 119.5(2) . 1_555 1_555 yes C(20) C(90) C(91) 108.4(2) . 1_555 1_555 yes C(57) C(90) C(91) 120.2(2) . 1_555 1_555 yes C(86) C(91) C(90) 108.2(2) . 1_555 1_555 yes C(86) C(91) C(92) 119.7(2) . 1_555 1_555 yes C(90) C(91) C(92) 120.1(2) . 1_555 1_555 yes C(14) C(92) C(91) 120.0(2) . 1_555 1_555 yes C(14) C(92) C(99) 107.7(2) . 1_555 1_555 yes C(91) C(92) C(99) 120.3(2) . 1_555 1_555 yes C(23) C(93) C(88) 119.7(2) . 1_555 1_555 yes C(23) C(93) C(97) 119.8(2) . 1_555 1_555 yes C(88) C(93) C(97) 108.0(2) . 1_555 1_555 yes C(73) C(94) C(98) 120.3(2) . 1_555 1_555 yes C(73) C(94) C(106) 120.3(2) . 1_555 1_555 yes C(98) C(94) C(106) 107.5(2) . 1_555 1_555 yes C(100) C(96) C(104) 120.0(2) . 1_555 1_555 yes C(11) C(97) C(47) 120.6(2) . 1_555 1_555 yes C(11) C(97) C(93) 107.7(2) . 1_555 1_555 yes C(47) C(97) C(93) 119.8(2) . 1_555 1_555 yes C(26) C(98) C(32) 120.1(2) . 1_555 1_555 yes C(26) C(98) C(94) 108.3(2) . 1_555 1_555 yes C(32) C(98) C(94) 119.7(2) . 1_555 1_555 yes C(37) C(99) C(89) 119.9(2) . 1_555 1_555 yes C(37) C(99) C(92) 120.1(2) . 1_555 1_555 yes C(89) C(99) C(92) 108.5(2) . 1_555 1_555 yes C(96) C(100) C(102) 120.2(2) . 1_555 1_555 yes C(105) C(101) C(107) 120.2(3) . 1_555 1_555 yes C(17) C(102) C(100) 119.8(2) . 1_555 1_555 yes C(83) C(104) C(96) 119.9(2) . 1_555 1_555 yes C(33) C(105) C(101) 119.5(2) . 1_555 1_555 yes C(23) C(106) C(63) 120.5(2) . 1_555 1_555 yes C(23) C(106) C(94) 108.3(2) . 1_555 1_555 yes C(63) C(106) C(94) 119.4(2) . 1_555 1_555 yes C(78) C(107) C(101) 120.0(2) . 1_555 1_555 yes C(16) C(108) C(66) 108.7(2) . 1_555 1_555 yes C(16) C(108) C(81) 119.9(2) . 1_555 1_555 yes C(66) C(108) C(81) 119.6(2) . 1_555 1_555 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 Cu(1) N(1) C(12) C(4) -4.5(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(12) C(75) 179.4(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(72) C(15) -3.5(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(1) C(72) C(58) 179.0(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(7) C(9) -1.7(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(7) C(46) 179.1(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(10) C(2) -2.6(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(2) C(10) C(53) -179.4(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(19) C(2) 1.1(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(19) C(25) 177.8(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(36) C(8) -177.2(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(3) C(36) C(15) 2.8(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(4) C(3) C(4) 3.6(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(4) C(3) C(35) -179.8(1) 1_555 1_555 1_555 1_555 yes Cu(1) N(4) C(43) C(9) 4.9(3) 1_555 1_555 1_555 1_555 yes Cu(1) N(4) C(43) C(55) -178.4(1) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(7) -81(1) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(2) C(10) 97(1) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(3) C(19) 176.3(2) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(3) C(36) -6.7(2) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(4) C(3) -8.4(2) 1_555 1_555 1_555 1_555 yes N(1) Cu(1) N(4) C(43) 170.5(2) 1_555 1_555 1_555 1_555 yes N(1) C(12) C(4) C(3) -4.3(3) 1_555 1_555 1_555 1_555 yes N(1) C(12) C(75) C(54) -177.3(2) 1_555 1_555 1_555 1_555 yes N(1) C(12) C(75) C(58) 1.9(2) 1_555 1_555 1_555 1_555 yes N(1) C(72) C(15) C(36) -3.6(3) 1_555 1_555 1_555 1_555 yes N(1) C(72) C(58) C(24) -177.0(2) 1_555 1_555 1_555 1_555 yes N(1) C(72) C(58) C(75) 2.3(2) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(12) 95(1) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(1) C(72) -84(1) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(3) C(19) -6.0(2) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(3) C(36) 171.0(2) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(4) C(3) 173.9(2) 1_555 1_555 1_555 1_555 yes N(2) Cu(1) N(4) C(43) -7.3(2) 1_555 1_555 1_555 1_555 yes N(2) C(7) C(9) C(43) -3.8(3) 1_555 1_555 1_555 1_555 yes N(2) C(7) C(46) C(1) -177.9(2) 1_555 1_555 1_555 1_555 yes N(2) C(7) C(46) C(53) 0.5(2) 1_555 1_555 1_555 1_555 yes N(2) C(10) C(2) C(19) -5.4(3) 1_555 1_555 1_555 1_555 yes N(2) C(10) C(53) C(39) 178.7(2) 1_555 1_555 1_555 1_555 yes N(2) C(10) C(53) C(46) 0.3(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(1) C(12) -172.8(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(1) C(72) 7.0(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(2) C(7) -172.6(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(2) C(10) 6.7(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(4) C(3) -89(2) 1_555 1_555 1_555 1_555 yes N(3) Cu(1) N(4) C(43) 89(2) 1_555 1_555 1_555 1_555 yes N(3) C(19) C(2) C(10) 6.1(3) 1_555 1_555 1_555 1_555 yes N(3) C(19) C(25) C(8) -0.7(2) 1_555 1_555 1_555 1_555 yes N(3) C(19) C(25) C(59) -178.5(2) 1_555 1_555 1_555 1_555 yes N(3) C(36) C(8) C(25) -0.8(2) 1_555 1_555 1_555 1_555 yes N(3) C(36) C(8) C(48) 178.1(2) 1_555 1_555 1_555 1_555 yes N(3) C(36) C(15) C(72) 4.0(3) 1_555 1_555 1_555 1_555 yes N(4) Cu(1) N(1) C(12) 8.8(2) 1_555 1_555 1_555 1_555 yes N(4) Cu(1) N(1) C(72) -171.4(2) 1_555 1_555 1_555 1_555 yes N(4) Cu(1) N(2) C(7) 5.7(2) 1_555 1_555 1_555 1_555 yes N(4) Cu(1) N(2) C(10) -175.0(1) 1_555 1_555 1_555 1_555 yes N(4) Cu(1) N(3) C(19) -102(2) 1_555 1_555 1_555 1_555 yes N(4) Cu(1) N(3) C(36) 74(2) 1_555 1_555 1_555 1_555 yes N(4) C(3) C(4) C(12) 4.8(3) 1_555 1_555 1_555 1_555 yes N(4) C(3) C(35) C(52) 174.3(2) 1_555 1_555 1_555 1_555 yes N(4) C(3) C(35) C(55) -2.6(2) 1_555 1_555 1_555 1_555 yes N(4) C(43) C(9) C(7) 2.1(3) 1_555 1_555 1_555 1_555 yes N(4) C(43) C(55) C(35) -2.3(2) 1_555 1_555 1_555 1_555 yes N(4) C(43) C(55) C(45) 179.1(2) 1_555 1_555 1_555 1_555 yes C(1) C(46) C(7) C(9) 2.8(3) 1_555 1_555 1_555 1_555 yes C(1) C(46) C(53) C(10) 177.9(2) 1_555 1_555 1_555 1_555 yes C(1) C(46) C(53) C(39) -0.4(3) 1_555 1_555 1_555 1_555 yes C(2) C(10) N(2) C(7) 176.8(2) 1_555 1_555 1_555 1_555 yes C(2) C(10) C(53) C(39) 1.9(3) 1_555 1_555 1_555 1_555 yes C(2) C(10) C(53) C(46) -176.5(2) 1_555 1_555 1_555 1_555 yes C(2) C(19) N(3) C(36) -176.4(2) 1_555 1_555 1_555 1_555 yes C(2) C(19) C(25) C(8) 175.9(2) 1_555 1_555 1_555 1_555 yes C(2) C(19) C(25) C(59) -1.9(3) 1_555 1_555 1_555 1_555 yes C(3) N(4) C(43) C(9) -176.0(2) 1_555 1_555 1_555 1_555 yes C(3) N(4) C(43) C(55) 0.6(2) 1_555 1_555 1_555 1_555 yes C(3) C(4) C(12) C(75) 171.2(2) 1_555 1_555 1_555 1_555 yes C(3) C(35) C(52) C(68) -79.2(2) 1_555 1_555 1_555 1_555 yes C(3) C(35) C(55) C(43) 2.8(2) 1_555 1_555 1_555 1_555 yes C(3) C(35) C(55) C(45) -178.6(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) N(4) C(43) -175.5(2) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(35) C(52) -9.0(3) 1_555 1_555 1_555 1_555 yes C(4) C(3) C(35) C(55) 174.0(2) 1_555 1_555 1_555 1_555 yes C(4) C(12) N(1) C(72) 175.6(2) 1_555 1_555 1_555 1_555 yes C(4) C(12) C(75) C(54) 6.7(3) 1_555 1_555 1_555 1_555 yes C(4) C(12) C(75) C(58) -174.2(2) 1_555 1_555 1_555 1_555 yes C(5) C(33) C(105) C(101) 0.5(4) 1_555 1_555 1_555 1_555 yes C(5) C(78) C(107) C(101) 0.0(4) 1_555 1_555 1_555 1_555 yes C(6) C(37) C(38) C(18) 142.2(2) 1_555 1_555 1_555 1_555 yes C(6) C(37) C(38) C(73) 0.0(3) 1_555 1_555 1_555 1_555 yes C(6) C(37) C(99) C(89) -138.6(2) 1_555 1_555 1_555 1_555 yes C(6) C(37) C(99) C(92) 0.5(3) 1_555 1_555 1_555 1_555 yes C(6) C(71) C(60) C(42) 0.0(4) 1_555 1_555 1_555 1_555 yes C(6) C(71) C(60) C(63) 138.0(2) 1_555 1_555 1_555 1_555 yes C(6) C(71) C(73) C(38) 0.3(3) 1_555 1_555 1_555 1_555 yes C(6) C(71) C(73) C(94) -142.4(2) 1_555 1_555 1_555 1_555 yes C(6) C(86) C(50) C(20) -142.9(2) 1_555 1_555 1_555 1_555 yes C(6) C(86) C(50) C(42) -0.1(4) 1_555 1_555 1_555 1_555 yes C(6) C(86) C(91) C(90) 142.8(2) 1_555 1_555 1_555 1_555 yes C(6) C(86) C(91) C(92) 0.2(3) 1_555 1_555 1_555 1_555 yes C(7) N(2) C(10) C(53) 0.0(2) 1_555 1_555 1_555 1_555 yes C(7) C(9) C(43) C(55) -174.1(2) 1_555 1_555 1_555 1_555 yes C(7) C(46) C(1) C(28) 101.8(2) 1_555 1_555 1_555 1_555 yes C(7) C(46) C(53) C(10) -0.5(2) 1_555 1_555 1_555 1_555 yes C(7) C(46) C(53) C(39) -178.8(2) 1_555 1_555 1_555 1_555 yes C(8) C(25) C(59) C(29) -99.8(2) 1_555 1_555 1_555 1_555 yes C(8) C(36) N(3) C(19) 0.3(2) 1_555 1_555 1_555 1_555 yes C(8) C(36) C(15) C(72) -176.0(2) 1_555 1_555 1_555 1_555 yes C(9) C(7) N(2) C(10) 179.0(2) 1_555 1_555 1_555 1_555 yes C(9) C(7) C(46) C(53) -178.7(2) 1_555 1_555 1_555 1_555 yes C(9) C(43) C(55) C(35) 174.4(2) 1_555 1_555 1_555 1_555 yes C(9) C(43) C(55) C(45) -4.3(3) 1_555 1_555 1_555 1_555 yes C(10) N(2) C(7) C(46) -0.3(2) 1_555 1_555 1_555 1_555 yes C(10) C(2) C(19) C(25) -170.1(2) 1_555 1_555 1_555 1_555 yes C(10) C(53) C(39) C(31) -77.7(2) 1_555 1_555 1_555 1_555 yes C(11) C(27) C(70) C(56) -142.4(2) 1_555 1_555 1_555 1_555 yes C(11) C(27) C(70) C(62) -0.2(3) 1_555 1_555 1_555 1_555 yes C(11) C(27) C(85) C(44) -0.6(3) 1_555 1_555 1_555 1_555 yes C(11) C(27) C(85) C(87) 142.5(2) 1_555 1_555 1_555 1_555 yes C(11) C(51) C(49) C(44) 0.0(3) 1_555 1_555 1_555 1_555 yes C(11) C(51) C(49) C(67) -138.0(2) 1_555 1_555 1_555 1_555 yes C(11) C(51) C(88) C(13) 143.3(2) 1_555 1_555 1_555 1_555 yes C(11) C(51) C(88) C(93) -0.5(2) 1_555 1_555 1_555 1_555 yes C(11) C(97) C(47) C(61) 138.1(2) 1_555 1_555 1_555 1_555 yes C(11) C(97) C(47) C(62) 0.1(3) 1_555 1_555 1_555 1_555 yes C(11) C(97) C(93) C(23) -142.5(2) 1_555 1_555 1_555 1_555 yes C(11) C(97) C(93) C(88) -0.6(2) 1_555 1_555 1_555 1_555 yes C(12) N(1) C(72) C(15) 176.4(2) 1_555 1_555 1_555 1_555 yes C(12) N(1) C(72) C(58) -1.1(2) 1_555 1_555 1_555 1_555 yes C(12) C(4) C(3) C(35) -171.4(2) 1_555 1_555 1_555 1_555 yes C(12) C(75) C(54) C(65) 81.9(3) 1_555 1_555 1_555 1_555 yes C(12) C(75) C(58) C(24) 176.9(2) 1_555 1_555 1_555 1_555 yes C(12) C(75) C(58) C(72) -2.5(2) 1_555 1_555 1_555 1_555 yes C(13) C(63) C(60) C(42) 0.0(3) 1_555 1_555 1_555 1_555 yes C(13) C(63) C(60) C(71) -142.2(2) 1_555 1_555 1_555 1_555 yes C(13) C(63) C(106) C(23) 0.1(3) 1_555 1_555 1_555 1_555 yes C(13) C(63) C(106) C(94) 138.5(2) 1_555 1_555 1_555 1_555 yes C(13) C(77) C(42) C(50) 142.5(2) 1_555 1_555 1_555 1_555 yes C(13) C(77) C(42) C(60) -0.1(3) 1_555 1_555 1_555 1_555 yes C(13) C(77) C(67) C(21) -138.5(2) 1_555 1_555 1_555 1_555 yes C(13) C(77) C(67) C(49) 0.5(3) 1_555 1_555 1_555 1_555 yes C(13) C(88) C(51) C(49) 0.8(3) 1_555 1_555 1_555 1_555 yes C(13) C(88) C(93) C(23) -1.1(3) 1_555 1_555 1_555 1_555 yes C(13) C(88) C(93) C(97) -143.0(2) 1_555 1_555 1_555 1_555 yes C(14) C(16) C(57) C(41) -142.8(2) 1_555 1_555 1_555 1_555 yes C(14) C(16) C(57) C(90) -0.1(3) 1_555 1_555 1_555 1_555 yes C(14) C(16) C(108) C(66) 142.8(2) 1_555 1_555 1_555 1_555 yes C(14) C(16) C(108) C(81) 0.0(3) 1_555 1_555 1_555 1_555 yes C(14) C(22) C(69) C(81) 0.2(3) 1_555 1_555 1_555 1_555 yes C(14) C(22) C(69) C(84) -137.9(2) 1_555 1_555 1_555 1_555 yes C(14) C(22) C(89) C(30) 142.0(2) 1_555 1_555 1_555 1_555 yes C(14) C(22) C(89) C(99) -0.2(2) 1_555 1_555 1_555 1_555 yes C(14) C(92) C(91) C(86) 138.3(2) 1_555 1_555 1_555 1_555 yes C(14) C(92) C(91) C(90) 0.0(3) 1_555 1_555 1_555 1_555 yes C(14) C(92) C(99) C(37) -143.2(2) 1_555 1_555 1_555 1_555 yes C(14) C(92) C(99) C(89) 0.1(2) 1_555 1_555 1_555 1_555 yes C(15) C(36) N(3) C(19) -179.7(2) 1_555 1_555 1_555 1_555 yes C(15) C(36) C(8) C(25) 179.2(2) 1_555 1_555 1_555 1_555 yes C(15) C(36) C(8) C(48) -1.9(3) 1_555 1_555 1_555 1_555 yes C(15) C(72) C(58) C(24) 5.5(3) 1_555 1_555 1_555 1_555 yes C(15) C(72) C(58) C(75) -175.2(2) 1_555 1_555 1_555 1_555 yes C(16) C(14) C(22) C(69) -0.1(3) 1_555 1_555 1_555 1_555 yes C(16) C(14) C(22) C(89) -142.4(2) 1_555 1_555 1_555 1_555 yes C(16) C(14) C(92) C(91) -0.1(3) 1_555 1_555 1_555 1_555 yes C(16) C(14) C(92) C(99) 142.6(2) 1_555 1_555 1_555 1_555 yes C(16) C(57) C(41) C(66) 0.0(2) 1_555 1_555 1_555 1_555 yes C(16) C(57) C(41) C(82) 142.2(2) 1_555 1_555 1_555 1_555 yes C(16) C(57) C(90) C(20) -138.5(2) 1_555 1_555 1_555 1_555 yes C(16) C(57) C(90) C(91) 0.1(3) 1_555 1_555 1_555 1_555 yes C(16) C(108) C(66) C(41) 0.3(2) 1_555 1_555 1_555 1_555 yes C(16) C(108) C(66) C(87) -142.3(2) 1_555 1_555 1_555 1_555 yes C(16) C(108) C(81) C(34) 137.9(2) 1_555 1_555 1_555 1_555 yes C(16) C(108) C(81) C(69) 0.2(3) 1_555 1_555 1_555 1_555 yes C(17) C(83) C(104) C(96) 1.1(3) 1_555 1_555 1_555 1_555 yes C(17) C(102) C(100) C(96) 1.3(4) 1_555 1_555 1_555 1_555 yes C(18) C(30) C(76) C(74) 0.4(2) 1_555 1_555 1_555 1_555 yes C(18) C(30) C(76) C(84) 143.0(2) 1_555 1_555 1_555 1_555 yes C(18) C(30) C(89) C(22) -138.1(2) 1_555 1_555 1_555 1_555 yes C(18) C(30) C(89) C(99) -0.4(3) 1_555 1_555 1_555 1_555 yes C(18) C(32) C(74) C(76) -0.1(2) 1_555 1_555 1_555 1_555 yes C(18) C(32) C(74) C(80) -142.7(2) 1_555 1_555 1_555 1_555 yes C(18) C(32) C(98) C(26) 138.3(2) 1_555 1_555 1_555 1_555 yes C(18) C(32) C(98) C(94) -0.2(3) 1_555 1_555 1_555 1_555 yes C(18) C(38) C(37) C(99) 0.4(3) 1_555 1_555 1_555 1_555 yes C(18) C(38) C(73) C(71) -143.0(2) 1_555 1_555 1_555 1_555 yes C(18) C(38) C(73) C(94) -0.1(3) 1_555 1_555 1_555 1_555 yes C(19) C(2) C(10) C(53) 171.0(2) 1_555 1_555 1_555 1_555 yes C(19) C(25) C(8) C(36) 0.9(2) 1_555 1_555 1_555 1_555 yes C(19) C(25) C(8) C(48) -177.9(2) 1_555 1_555 1_555 1_555 yes C(19) C(25) C(59) C(29) 77.5(2) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(67) C(49) -143.2(2) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(67) C(77) 0.2(4) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(82) C(41) 0.3(3) 1_555 1_555 1_555 1_555 yes C(20) C(21) C(82) C(44) 142.9(2) 1_555 1_555 1_555 1_555 yes C(20) C(50) C(42) C(60) 138.5(2) 1_555 1_555 1_555 1_555 yes C(20) C(50) C(42) C(77) 0.5(4) 1_555 1_555 1_555 1_555 yes C(20) C(50) C(86) C(91) -0.1(3) 1_555 1_555 1_555 1_555 yes C(20) C(90) C(57) C(41) -0.4(3) 1_555 1_555 1_555 1_555 yes C(20) C(90) C(91) C(86) 0.1(3) 1_555 1_555 1_555 1_555 yes C(20) C(90) C(91) C(92) 142.6(2) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(50) C(42) -0.7(4) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(50) C(86) 142.1(2) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(90) C(57) 0.9(3) 1_555 1_555 1_555 1_555 yes C(21) C(20) C(90) C(91) -142.1(2) 1_555 1_555 1_555 1_555 yes C(21) C(67) C(49) C(44) 0.1(2) 1_555 1_555 1_555 1_555 yes C(21) C(67) C(49) C(51) 142.7(2) 1_555 1_555 1_555 1_555 yes C(21) C(67) C(77) C(42) -0.5(3) 1_555 1_555 1_555 1_555 yes C(21) C(82) C(41) C(57) 0.1(3) 1_555 1_555 1_555 1_555 yes C(21) C(82) C(41) C(66) 138.1(2) 1_555 1_555 1_555 1_555 yes C(21) C(82) C(44) C(49) 0.3(2) 1_555 1_555 1_555 1_555 yes C(21) C(82) C(44) C(85) -142.1(2) 1_555 1_555 1_555 1_555 yes C(22) C(14) C(16) C(57) 138.4(2) 1_555 1_555 1_555 1_555 yes C(22) C(14) C(16) C(108) 0.0(3) 1_555 1_555 1_555 1_555 yes C(22) C(14) C(92) C(91) -142.9(2) 1_555 1_555 1_555 1_555 yes C(22) C(14) C(92) C(99) -0.2(2) 1_555 1_555 1_555 1_555 yes C(22) C(69) C(81) C(34) -142.6(2) 1_555 1_555 1_555 1_555 yes C(22) C(69) C(81) C(108) -0.3(3) 1_555 1_555 1_555 1_555 yes C(22) C(69) C(84) C(40) 142.6(2) 1_555 1_555 1_555 1_555 yes C(22) C(69) C(84) C(76) -0.1(3) 1_555 1_555 1_555 1_555 yes C(22) C(89) C(30) C(76) 0.4(3) 1_555 1_555 1_555 1_555 yes C(22) C(89) C(99) C(37) 143.4(2) 1_555 1_555 1_555 1_555 yes C(22) C(89) C(99) C(92) 0.1(2) 1_555 1_555 1_555 1_555 yes C(23) C(26) C(61) C(47) 0.1(3) 1_555 1_555 1_555 1_555 yes C(23) C(26) C(61) C(80) 137.9(2) 1_555 1_555 1_555 1_555 yes C(23) C(26) C(98) C(32) -142.5(2) 1_555 1_555 1_555 1_555 yes C(23) C(26) C(98) C(94) 0.2(2) 1_555 1_555 1_555 1_555 yes C(23) C(93) C(88) C(51) 142.7(2) 1_555 1_555 1_555 1_555 yes C(23) C(93) C(97) C(47) 0.4(3) 1_555 1_555 1_555 1_555 yes C(23) C(106) C(63) C(60) -138.0(2) 1_555 1_555 1_555 1_555 yes C(23) C(106) C(94) C(73) 142.6(2) 1_555 1_555 1_555 1_555 yes C(23) C(106) C(94) C(98) -0.3(2) 1_555 1_555 1_555 1_555 yes C(24) C(58) C(75) C(54) -4.0(3) 1_555 1_555 1_555 1_555 yes C(25) C(8) C(48) C(64) 85.1(3) 1_555 1_555 1_555 1_555 yes C(25) C(19) N(3) C(36) 0.2(2) 1_555 1_555 1_555 1_555 yes C(26) C(23) C(93) C(88) -138.0(2) 1_555 1_555 1_555 1_555 yes C(26) C(23) C(93) C(97) -0.5(3) 1_555 1_555 1_555 1_555 yes C(26) C(23) C(106) C(63) 142.9(2) 1_555 1_555 1_555 1_555 yes C(26) C(23) C(106) C(94) 0.4(2) 1_555 1_555 1_555 1_555 yes C(26) C(61) C(47) C(62) 142.2(2) 1_555 1_555 1_555 1_555 yes C(26) C(61) C(47) C(97) -0.1(3) 1_555 1_555 1_555 1_555 yes C(26) C(61) C(80) C(74) 0.2(3) 1_555 1_555 1_555 1_555 yes C(26) C(61) C(80) C(79) -142.5(2) 1_555 1_555 1_555 1_555 yes C(26) C(98) C(32) C(74) 0.2(3) 1_555 1_555 1_555 1_555 yes C(26) C(98) C(94) C(73) -142.8(2) 1_555 1_555 1_555 1_555 yes C(26) C(98) C(94) C(106) 0.0(2) 1_555 1_555 1_555 1_555 yes C(27) C(11) C(51) C(49) -0.3(3) 1_555 1_555 1_555 1_555 yes C(27) C(11) C(51) C(88) -142.6(2) 1_555 1_555 1_555 1_555 yes C(27) C(11) C(97) C(47) 0.3(3) 1_555 1_555 1_555 1_555 yes C(27) C(11) C(97) C(93) 142.9(2) 1_555 1_555 1_555 1_555 yes C(27) C(70) C(56) C(34) 142.7(2) 1_555 1_555 1_555 1_555 yes C(27) C(70) C(56) C(87) 0.1(3) 1_555 1_555 1_555 1_555 yes C(27) C(70) C(62) C(47) 0.6(3) 1_555 1_555 1_555 1_555 yes C(27) C(70) C(62) C(79) -138.0(2) 1_555 1_555 1_555 1_555 yes C(27) C(85) C(44) C(49) 0.2(3) 1_555 1_555 1_555 1_555 yes C(27) C(85) C(44) C(82) 138.4(2) 1_555 1_555 1_555 1_555 yes C(27) C(85) C(87) C(56) -0.5(3) 1_555 1_555 1_555 1_555 yes C(27) C(85) C(87) C(66) -142.9(2) 1_555 1_555 1_555 1_555 yes C(28) C(1) C(46) C(53) -76.3(3) 1_555 1_555 1_555 1_555 yes C(30) C(18) C(32) C(74) 0.3(2) 1_555 1_555 1_555 1_555 yes C(30) C(18) C(32) C(98) -142.1(2) 1_555 1_555 1_555 1_555 yes C(30) C(18) C(38) C(37) 0.2(3) 1_555 1_555 1_555 1_555 yes C(30) C(18) C(38) C(73) 138.3(2) 1_555 1_555 1_555 1_555 yes C(30) C(76) C(74) C(32) -0.2(2) 1_555 1_555 1_555 1_555 yes C(30) C(76) C(74) C(80) 142.2(2) 1_555 1_555 1_555 1_555 yes C(30) C(76) C(84) C(40) -138.1(2) 1_555 1_555 1_555 1_555 yes C(30) C(76) C(84) C(69) 0.2(3) 1_555 1_555 1_555 1_555 yes C(30) C(89) C(22) C(69) -0.3(3) 1_555 1_555 1_555 1_555 yes C(30) C(89) C(99) C(37) 1.0(3) 1_555 1_555 1_555 1_555 yes C(30) C(89) C(99) C(92) -142.4(2) 1_555 1_555 1_555 1_555 yes C(31) C(39) C(53) C(46) 100.3(2) 1_555 1_555 1_555 1_555 yes C(32) C(18) C(30) C(76) -0.5(2) 1_555 1_555 1_555 1_555 yes C(32) C(18) C(30) C(89) 142.6(2) 1_555 1_555 1_555 1_555 yes C(32) C(18) C(38) C(37) -138.1(2) 1_555 1_555 1_555 1_555 yes C(32) C(18) C(38) C(73) 0.0(3) 1_555 1_555 1_555 1_555 yes C(32) C(74) C(76) C(84) -142.6(2) 1_555 1_555 1_555 1_555 yes C(32) C(74) C(80) C(61) -0.1(3) 1_555 1_555 1_555 1_555 yes C(32) C(74) C(80) C(79) 138.2(2) 1_555 1_555 1_555 1_555 yes C(32) C(98) C(26) C(61) -0.1(3) 1_555 1_555 1_555 1_555 yes C(32) C(98) C(94) C(73) 0.1(3) 1_555 1_555 1_555 1_555 yes C(32) C(98) C(94) C(106) 142.9(2) 1_555 1_555 1_555 1_555 yes C(33) C(5) C(78) C(107) 0.2(3) 1_555 1_555 1_555 1_555 yes C(33) C(105) C(101) C(107) -0.4(4) 1_555 1_555 1_555 1_555 yes C(34) C(40) C(79) C(62) -0.5(4) 1_555 1_555 1_555 1_555 yes C(34) C(40) C(79) C(80) -138.4(3) 1_555 1_555 1_555 1_555 yes C(34) C(40) C(84) C(69) 0.0(3) 1_555 1_555 1_555 1_555 yes C(34) C(40) C(84) C(76) 142.8(2) 1_555 1_555 1_555 1_555 yes C(34) C(56) C(70) C(62) 0.0(4) 1_555 1_555 1_555 1_555 yes C(34) C(56) C(87) C(66) 0.1(3) 1_555 1_555 1_555 1_555 yes C(34) C(56) C(87) C(85) -142.2(2) 1_555 1_555 1_555 1_555 yes C(34) C(81) C(69) C(84) 0.0(3) 1_555 1_555 1_555 1_555 yes C(34) C(81) C(108) C(66) -0.9(3) 1_555 1_555 1_555 1_555 yes C(35) C(3) N(4) C(43) 1.2(2) 1_555 1_555 1_555 1_555 yes C(35) C(55) C(45) C(95) -94.7(3) 1_555 1_555 1_555 1_555 yes C(36) C(8) C(25) C(59) 178.6(2) 1_555 1_555 1_555 1_555 yes C(36) C(8) C(48) C(64) -93.5(3) 1_555 1_555 1_555 1_555 yes C(36) C(15) C(72) C(58) 173.6(2) 1_555 1_555 1_555 1_555 yes C(37) C(6) C(71) C(60) -142.6(2) 1_555 1_555 1_555 1_555 yes C(37) C(6) C(71) C(73) -0.3(3) 1_555 1_555 1_555 1_555 yes C(37) C(6) C(86) C(50) 138.0(2) 1_555 1_555 1_555 1_555 yes C(37) C(6) C(86) C(91) -0.2(3) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(73) C(71) -0.2(3) 1_555 1_555 1_555 1_555 yes C(37) C(38) C(73) C(94) 142.6(2) 1_555 1_555 1_555 1_555 yes C(37) C(99) C(92) C(91) -0.6(3) 1_555 1_555 1_555 1_555 yes C(38) C(18) C(30) C(76) -143.3(2) 1_555 1_555 1_555 1_555 yes C(38) C(18) C(30) C(89) -0.2(3) 1_555 1_555 1_555 1_555 yes C(38) C(18) C(32) C(74) 142.5(2) 1_555 1_555 1_555 1_555 yes C(38) C(18) C(32) C(98) 0.1(3) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(6) C(71) 0.2(3) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(6) C(86) -142.1(2) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(99) C(89) -1.0(3) 1_555 1_555 1_555 1_555 yes C(38) C(37) C(99) C(92) 138.1(2) 1_555 1_555 1_555 1_555 yes C(38) C(73) C(71) C(60) 143.0(2) 1_555 1_555 1_555 1_555 yes C(38) C(73) C(94) C(98) 0.1(3) 1_555 1_555 1_555 1_555 yes C(38) C(73) C(94) C(106) -138.1(2) 1_555 1_555 1_555 1_555 yes C(40) C(34) C(56) C(70) -0.2(4) 1_555 1_555 1_555 1_555 yes C(40) C(34) C(56) C(87) 138.1(2) 1_555 1_555 1_555 1_555 yes C(40) C(34) C(81) C(69) 0.0(3) 1_555 1_555 1_555 1_555 yes C(40) C(34) C(81) C(108) -142.2(2) 1_555 1_555 1_555 1_555 yes C(40) C(79) C(62) C(47) -142.6(2) 1_555 1_555 1_555 1_555 yes C(40) C(79) C(62) C(70) 0.4(4) 1_555 1_555 1_555 1_555 yes C(40) C(79) C(80) C(61) 142.5(2) 1_555 1_555 1_555 1_555 yes C(40) C(79) C(80) C(74) -0.4(4) 1_555 1_555 1_555 1_555 yes C(40) C(84) C(69) C(81) 0.0(3) 1_555 1_555 1_555 1_555 yes C(40) C(84) C(76) C(74) 0.2(4) 1_555 1_555 1_555 1_555 yes C(41) C(57) C(16) C(108) 0.2(2) 1_555 1_555 1_555 1_555 yes C(41) C(57) C(90) C(91) 138.2(2) 1_555 1_555 1_555 1_555 yes C(41) C(66) C(87) C(56) -138.1(2) 1_555 1_555 1_555 1_555 yes C(41) C(66) C(87) C(85) -0.2(3) 1_555 1_555 1_555 1_555 yes C(41) C(66) C(108) C(81) 143.2(2) 1_555 1_555 1_555 1_555 yes C(41) C(82) C(21) C(67) -142.8(2) 1_555 1_555 1_555 1_555 yes C(41) C(82) C(44) C(49) 142.6(2) 1_555 1_555 1_555 1_555 yes C(41) C(82) C(44) C(85) 0.2(3) 1_555 1_555 1_555 1_555 yes C(42) C(50) C(20) C(90) -142.7(2) 1_555 1_555 1_555 1_555 yes C(42) C(50) C(86) C(91) 142.8(2) 1_555 1_555 1_555 1_555 yes C(42) C(60) C(63) C(106) 142.1(2) 1_555 1_555 1_555 1_555 yes C(42) C(60) C(71) C(73) -138.3(2) 1_555 1_555 1_555 1_555 yes C(42) C(77) C(13) C(63) 0.1(3) 1_555 1_555 1_555 1_555 yes C(42) C(77) C(13) C(88) -142.3(2) 1_555 1_555 1_555 1_555 yes C(42) C(77) C(67) C(49) 138.6(2) 1_555 1_555 1_555 1_555 yes C(43) C(9) C(7) C(46) 175.4(2) 1_555 1_555 1_555 1_555 yes C(43) C(55) C(35) C(52) -174.0(2) 1_555 1_555 1_555 1_555 yes C(43) C(55) C(45) C(95) 83.7(3) 1_555 1_555 1_555 1_555 yes C(44) C(49) C(51) C(88) 137.8(2) 1_555 1_555 1_555 1_555 yes C(44) C(49) C(67) C(77) -143.1(2) 1_555 1_555 1_555 1_555 yes C(44) C(82) C(21) C(67) -0.2(2) 1_555 1_555 1_555 1_555 yes C(44) C(82) C(41) C(57) -138.1(2) 1_555 1_555 1_555 1_555 yes C(44) C(82) C(41) C(66) -0.1(3) 1_555 1_555 1_555 1_555 yes C(44) C(85) C(27) C(70) -142.4(2) 1_555 1_555 1_555 1_555 yes C(44) C(85) C(87) C(56) 142.7(2) 1_555 1_555 1_555 1_555 yes C(44) C(85) C(87) C(66) 0.3(3) 1_555 1_555 1_555 1_555 yes C(45) C(55) C(35) C(52) 4.6(3) 1_555 1_555 1_555 1_555 yes C(47) C(61) C(26) C(98) -137.9(2) 1_555 1_555 1_555 1_555 yes C(47) C(61) C(80) C(74) 142.3(2) 1_555 1_555 1_555 1_555 yes C(47) C(61) C(80) C(79) -0.4(3) 1_555 1_555 1_555 1_555 yes C(47) C(62) C(70) C(56) 138.5(2) 1_555 1_555 1_555 1_555 yes C(47) C(62) C(79) C(80) -0.4(3) 1_555 1_555 1_555 1_555 yes C(47) C(97) C(11) C(51) -142.3(2) 1_555 1_555 1_555 1_555 yes C(47) C(97) C(93) C(88) 142.3(2) 1_555 1_555 1_555 1_555 yes C(48) C(8) C(25) C(59) -0.2(3) 1_555 1_555 1_555 1_555 yes C(49) C(44) C(85) C(87) -138.4(2) 1_555 1_555 1_555 1_555 yes C(49) C(51) C(11) C(97) 142.4(2) 1_555 1_555 1_555 1_555 yes C(49) C(51) C(88) C(93) -143.0(2) 1_555 1_555 1_555 1_555 yes C(49) C(67) C(21) C(82) 0.0(2) 1_555 1_555 1_555 1_555 yes C(50) C(20) C(21) C(67) 0.4(4) 1_555 1_555 1_555 1_555 yes C(50) C(20) C(21) C(82) -138.1(2) 1_555 1_555 1_555 1_555 yes C(50) C(20) C(90) C(57) 142.8(2) 1_555 1_555 1_555 1_555 yes C(50) C(20) C(90) C(91) -0.2(3) 1_555 1_555 1_555 1_555 yes C(50) C(42) C(60) C(63) -142.5(2) 1_555 1_555 1_555 1_555 yes C(50) C(42) C(60) C(71) 0.1(4) 1_555 1_555 1_555 1_555 yes C(50) C(42) C(77) C(67) 0.1(3) 1_555 1_555 1_555 1_555 yes C(50) C(86) C(6) C(71) 0.2(4) 1_555 1_555 1_555 1_555 yes C(50) C(86) C(91) C(90) -0.1(3) 1_555 1_555 1_555 1_555 yes C(50) C(86) C(91) C(92) -142.7(2) 1_555 1_555 1_555 1_555 yes C(51) C(11) C(27) C(70) 138.1(2) 1_555 1_555 1_555 1_555 yes C(51) C(11) C(27) C(85) 0.6(3) 1_555 1_555 1_555 1_555 yes C(51) C(11) C(97) C(93) 0.3(2) 1_555 1_555 1_555 1_555 yes C(51) C(49) C(44) C(82) -142.8(2) 1_555 1_555 1_555 1_555 yes C(51) C(49) C(44) C(85) 0.0(3) 1_555 1_555 1_555 1_555 yes C(51) C(49) C(67) C(77) -0.5(3) 1_555 1_555 1_555 1_555 yes C(51) C(88) C(13) C(63) -138.6(2) 1_555 1_555 1_555 1_555 yes C(51) C(88) C(13) C(77) -0.8(3) 1_555 1_555 1_555 1_555 yes C(51) C(88) C(93) C(97) 0.7(2) 1_555 1_555 1_555 1_555 yes C(54) C(75) C(58) C(72) 176.7(2) 1_555 1_555 1_555 1_555 yes C(55) C(35) C(52) C(68) 97.0(3) 1_555 1_555 1_555 1_555 yes C(56) C(34) C(40) C(79) 0.4(4) 1_555 1_555 1_555 1_555 yes C(56) C(34) C(40) C(84) -142.7(2) 1_555 1_555 1_555 1_555 yes C(56) C(34) C(81) C(69) 143.0(2) 1_555 1_555 1_555 1_555 yes C(56) C(34) C(81) C(108) 0.8(3) 1_555 1_555 1_555 1_555 yes C(56) C(70) C(27) C(85) -0.4(3) 1_555 1_555 1_555 1_555 yes C(56) C(70) C(62) C(79) -0.1(4) 1_555 1_555 1_555 1_555 yes C(56) C(87) C(66) C(108) -0.3(3) 1_555 1_555 1_555 1_555 yes C(57) C(16) C(14) C(92) 0.1(3) 1_555 1_555 1_555 1_555 yes C(57) C(16) C(108) C(66) -0.3(2) 1_555 1_555 1_555 1_555 yes C(57) C(16) C(108) C(81) -143.1(2) 1_555 1_555 1_555 1_555 yes C(57) C(41) C(66) C(87) 142.6(2) 1_555 1_555 1_555 1_555 yes C(57) C(41) C(66) C(108) -0.1(2) 1_555 1_555 1_555 1_555 yes C(57) C(90) C(91) C(86) -142.5(2) 1_555 1_555 1_555 1_555 yes C(57) C(90) C(91) C(92) -0.1(3) 1_555 1_555 1_555 1_555 yes C(58) C(75) C(54) C(65) -97.0(2) 1_555 1_555 1_555 1_555 yes C(60) C(42) C(50) C(86) -0.1(4) 1_555 1_555 1_555 1_555 yes C(60) C(42) C(77) C(67) -142.5(2) 1_555 1_555 1_555 1_555 yes C(60) C(63) C(13) C(77) -0.1(3) 1_555 1_555 1_555 1_555 yes C(60) C(63) C(13) C(88) 142.2(2) 1_555 1_555 1_555 1_555 yes C(60) C(63) C(106) C(94) 0.5(3) 1_555 1_555 1_555 1_555 yes C(60) C(71) C(6) C(86) -0.2(4) 1_555 1_555 1_555 1_555 yes C(60) C(71) C(73) C(94) 0.4(3) 1_555 1_555 1_555 1_555 yes C(61) C(26) C(23) C(93) 0.3(3) 1_555 1_555 1_555 1_555 yes C(61) C(26) C(23) C(106) -142.9(2) 1_555 1_555 1_555 1_555 yes C(61) C(26) C(98) C(94) 142.6(2) 1_555 1_555 1_555 1_555 yes C(61) C(47) C(62) C(70) -143.2(2) 1_555 1_555 1_555 1_555 yes C(61) C(47) C(62) C(79) 0.1(3) 1_555 1_555 1_555 1_555 yes C(61) C(47) C(97) C(93) -0.1(3) 1_555 1_555 1_555 1_555 yes C(61) C(80) C(74) C(76) -138.0(2) 1_555 1_555 1_555 1_555 yes C(61) C(80) C(79) C(62) 0.5(3) 1_555 1_555 1_555 1_555 yes C(62) C(47) C(61) C(80) 0.2(3) 1_555 1_555 1_555 1_555 yes C(62) C(47) C(97) C(93) -138.1(2) 1_555 1_555 1_555 1_555 yes C(62) C(70) C(27) C(85) 141.8(2) 1_555 1_555 1_555 1_555 yes C(62) C(70) C(56) C(87) -142.5(2) 1_555 1_555 1_555 1_555 yes C(62) C(79) C(40) C(84) 138.3(2) 1_555 1_555 1_555 1_555 yes C(62) C(79) C(80) C(74) -142.5(2) 1_555 1_555 1_555 1_555 yes C(63) C(13) C(77) C(67) 142.5(2) 1_555 1_555 1_555 1_555 yes C(63) C(13) C(88) C(93) 0.8(3) 1_555 1_555 1_555 1_555 yes C(63) C(60) C(42) C(77) 0.1(3) 1_555 1_555 1_555 1_555 yes C(63) C(60) C(71) C(73) -0.3(3) 1_555 1_555 1_555 1_555 yes C(63) C(106) C(23) C(93) -0.4(3) 1_555 1_555 1_555 1_555 yes C(63) C(106) C(94) C(73) -0.4(3) 1_555 1_555 1_555 1_555 yes C(63) C(106) C(94) C(98) -143.3(2) 1_555 1_555 1_555 1_555 yes C(66) C(41) C(57) C(90) -142.3(2) 1_555 1_555 1_555 1_555 yes C(66) C(87) C(56) C(70) 142.6(2) 1_555 1_555 1_555 1_555 yes C(66) C(108) C(81) C(69) -138.6(2) 1_555 1_555 1_555 1_555 yes C(67) C(21) C(20) C(90) 137.6(2) 1_555 1_555 1_555 1_555 yes C(67) C(49) C(44) C(82) -0.3(2) 1_555 1_555 1_555 1_555 yes C(67) C(49) C(44) C(85) 142.5(2) 1_555 1_555 1_555 1_555 yes C(67) C(49) C(51) C(88) -0.2(3) 1_555 1_555 1_555 1_555 yes C(67) C(77) C(13) C(88) 0.1(3) 1_555 1_555 1_555 1_555 yes C(69) C(22) C(14) C(92) 142.5(2) 1_555 1_555 1_555 1_555 yes C(69) C(22) C(89) C(99) -142.6(2) 1_555 1_555 1_555 1_555 yes C(69) C(84) C(40) C(79) -143.1(2) 1_555 1_555 1_555 1_555 yes C(69) C(84) C(76) C(74) 138.5(2) 1_555 1_555 1_555 1_555 yes C(70) C(27) C(11) C(97) -0.3(3) 1_555 1_555 1_555 1_555 yes C(70) C(27) C(85) C(87) 0.6(3) 1_555 1_555 1_555 1_555 yes C(70) C(56) C(34) C(81) -138.6(2) 1_555 1_555 1_555 1_555 yes C(70) C(56) C(87) C(85) 0.3(3) 1_555 1_555 1_555 1_555 yes C(70) C(62) C(47) C(97) -0.6(3) 1_555 1_555 1_555 1_555 yes C(70) C(62) C(79) C(80) 142.6(2) 1_555 1_555 1_555 1_555 yes C(71) C(6) C(37) C(99) 142.2(2) 1_555 1_555 1_555 1_555 yes C(71) C(6) C(86) C(91) -138.0(2) 1_555 1_555 1_555 1_555 yes C(71) C(60) C(42) C(77) 142.7(2) 1_555 1_555 1_555 1_555 yes C(71) C(60) C(63) C(106) -0.1(3) 1_555 1_555 1_555 1_555 yes C(71) C(73) C(94) C(98) 138.1(2) 1_555 1_555 1_555 1_555 yes C(71) C(73) C(94) C(106) 0.0(3) 1_555 1_555 1_555 1_555 yes C(72) N(1) C(12) C(75) -0.4(2) 1_555 1_555 1_555 1_555 yes C(72) C(58) C(24) C(103) -90.6(3) 1_555 1_555 1_555 1_555 yes C(73) C(38) C(37) C(99) -141.8(2) 1_555 1_555 1_555 1_555 yes C(73) C(71) C(6) C(86) 142.1(2) 1_555 1_555 1_555 1_555 yes C(74) C(32) C(98) C(94) -138.4(2) 1_555 1_555 1_555 1_555 yes C(74) C(76) C(30) C(89) -142.9(2) 1_555 1_555 1_555 1_555 yes C(75) C(58) C(24) C(103) 90.3(3) 1_555 1_555 1_555 1_555 yes C(76) C(30) C(89) C(99) 138.1(2) 1_555 1_555 1_555 1_555 yes C(76) C(74) C(32) C(98) 142.6(2) 1_555 1_555 1_555 1_555 yes C(76) C(74) C(80) C(79) 0.3(4) 1_555 1_555 1_555 1_555 yes C(76) C(84) C(40) C(79) -0.3(4) 1_555 1_555 1_555 1_555 yes C(76) C(84) C(69) C(81) -142.7(2) 1_555 1_555 1_555 1_555 yes C(77) C(13) C(63) C(106) -142.6(2) 1_555 1_555 1_555 1_555 yes C(77) C(13) C(88) C(93) 138.6(2) 1_555 1_555 1_555 1_555 yes C(77) C(42) C(50) C(86) -138.1(2) 1_555 1_555 1_555 1_555 yes C(77) C(67) C(21) C(82) 143.4(2) 1_555 1_555 1_555 1_555 yes C(78) C(5) C(33) C(105) -0.5(3) 1_555 1_555 1_555 1_555 yes C(78) C(107) C(101) C(105) 0.1(4) 1_555 1_555 1_555 1_555 yes C(79) C(40) C(34) C(81) 143.1(2) 1_555 1_555 1_555 1_555 yes C(79) C(62) C(47) C(97) 142.8(2) 1_555 1_555 1_555 1_555 yes C(80) C(61) C(26) C(98) -0.1(3) 1_555 1_555 1_555 1_555 yes C(80) C(61) C(47) C(97) -142.2(2) 1_555 1_555 1_555 1_555 yes C(80) C(74) C(32) C(98) -0.1(3) 1_555 1_555 1_555 1_555 yes C(80) C(74) C(76) C(84) -0.2(4) 1_555 1_555 1_555 1_555 yes C(80) C(79) C(40) C(84) 0.4(4) 1_555 1_555 1_555 1_555 yes C(81) C(34) C(40) C(84) 0.0(3) 1_555 1_555 1_555 1_555 yes C(81) C(34) C(56) C(87) -0.4(3) 1_555 1_555 1_555 1_555 yes C(81) C(69) C(22) C(89) 138.3(2) 1_555 1_555 1_555 1_555 yes C(81) C(108) C(66) C(87) 0.7(3) 1_555 1_555 1_555 1_555 yes C(82) C(21) C(20) C(90) -0.9(3) 1_555 1_555 1_555 1_555 yes C(82) C(41) C(57) C(90) -0.1(3) 1_555 1_555 1_555 1_555 yes C(82) C(41) C(66) C(87) 0.1(3) 1_555 1_555 1_555 1_555 yes C(82) C(41) C(66) C(108) -142.6(2) 1_555 1_555 1_555 1_555 yes C(82) C(44) C(85) C(87) -0.3(3) 1_555 1_555 1_555 1_555 yes C(83) C(17) C(102) C(100) 0.6(4) 1_555 1_555 1_555 1_555 yes C(83) C(104) C(96) C(100) 0.8(4) 1_555 1_555 1_555 1_555 yes C(84) C(69) C(22) C(89) 0.1(3) 1_555 1_555 1_555 1_555 yes C(84) C(69) C(81) C(108) 142.3(2) 1_555 1_555 1_555 1_555 yes C(84) C(76) C(30) C(89) -0.4(3) 1_555 1_555 1_555 1_555 yes C(85) C(27) C(11) C(97) -137.8(2) 1_555 1_555 1_555 1_555 yes C(85) C(87) C(66) C(108) 137.6(2) 1_555 1_555 1_555 1_555 yes C(86) C(6) C(37) C(99) -0.1(3) 1_555 1_555 1_555 1_555 yes C(86) C(50) C(20) C(90) 0.1(3) 1_555 1_555 1_555 1_555 yes C(86) C(91) C(92) C(99) 0.3(3) 1_555 1_555 1_555 1_555 yes C(88) C(13) C(63) C(106) -0.3(3) 1_555 1_555 1_555 1_555 yes C(88) C(51) C(11) C(97) 0.1(2) 1_555 1_555 1_555 1_555 yes C(88) C(93) C(23) C(106) 0.9(3) 1_555 1_555 1_555 1_555 yes C(89) C(22) C(14) C(92) 0.3(2) 1_555 1_555 1_555 1_555 yes C(89) C(99) C(92) C(91) 142.7(2) 1_555 1_555 1_555 1_555 yes C(90) C(57) C(16) C(108) 142.9(2) 1_555 1_555 1_555 1_555 yes C(90) C(91) C(92) C(99) -138.0(2) 1_555 1_555 1_555 1_555 yes C(92) C(14) C(16) C(108) -138.4(2) 1_555 1_555 1_555 1_555 yes C(93) C(23) C(26) C(98) 142.8(2) 1_555 1_555 1_555 1_555 yes C(93) C(23) C(106) C(94) -142.9(2) 1_555 1_555 1_555 1_555 yes C(97) C(93) C(23) C(106) 138.4(2) 1_555 1_555 1_555 1_555 yes C(98) C(26) C(23) C(106) -0.4(2) 1_555 1_555 1_555 1_555 yes C(102) C(17) C(83) C(104) -1.8(3) 1_555 1_555 1_555 1_555 yes C(102) C(100) C(96) C(104) -2.0(4) 1_555 1_555 1_555 1_555 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 Cu(1) C(27) 3.024(2) . . ? Cu(1) C(2) 3.177(2) . 2_567 ? Cu(1) C(85) 3.212(2) . . ? Cu(1) C(19) 3.470(2) . 2_567 ? Cu(1) C(10) 3.537(2) . 2_567 ? N(2) N(3) 3.396(2) . 2_567 ? N(2) C(49) 3.423(3) . . ? N(2) C(44) 3.433(2) . . ? N(2) C(51) 3.452(3) . . ? N(2) C(85) 3.467(2) . . ? N(2) C(19) 3.471(3) . 2_567 ? N(2) C(11) 3.491(3) . . ? N(2) C(27) 3.493(3) . . ? N(3) C(85) 3.047(3) . . ? N(3) C(10) 3.445(2) . 2_567 ? N(3) C(44) 3.563(3) . . ? N(3) C(87) 3.577(3) . . ? N(4) C(27) 3.491(2) . . ? N(4) C(11) 3.523(3) . . ? N(4) C(59) 3.586(2) . 2_567 ? C(1) C(93) 3.565(3) . 2_667 ? C(1) C(88) 3.586(3) . 2_667 ? C(2) C(44) 3.345(3) . . ? C(5) C(18) 3.378(3) . . ? C(5) C(30) 3.484(3) . . ? C(5) C(52) 3.507(3) . 2_657 ? C(6) C(38) 3.444(3) . 2_656 ? C(7) C(51) 3.229(3) . . ? C(7) C(11) 3.481(3) . . ? C(7) C(49) 3.550(3) . . ? C(9) C(11) 3.432(3) . . ? C(9) C(51) 3.516(3) . . ? C(10) C(44) 3.312(3) . . ? C(10) C(49) 3.373(3) . . ? C(11) C(43) 3.477(3) . . ? C(14) C(108) 3.366(3) . 2_556 ? C(14) C(16) 3.385(3) . 2_556 ? C(16) C(16) 3.268(4) . 2_556 ? C(16) C(108) 3.545(3) . 2_556 ? C(19) C(44) 3.418(3) . . ? C(19) C(85) 3.437(3) . . ? C(24) C(40) 3.512(4) . 2_557 ? C(30) C(78) 3.527(3) . . ? C(34) C(102) 3.515(4) . 1_455 ? C(36) C(87) 3.523(3) . . ? C(36) C(85) 3.559(3) . . ? C(37) C(37) 3.495(5) . 2_656 ? C(37) C(38) 3.501(4) . 2_656 ? C(39) C(72) 3.549(3) . 2_567 ? C(49) C(53) 3.526(3) . . ? C(50) C(52) 3.524(3) . 1_554 ? C(54) C(100) 3.463(3) . 2_657 ? C(62) C(96) 3.300(4) . 2_657 ? C(62) C(100) 3.518(4) . 2_657 ? C(64) C(99) 3.563(3) . 2_556 ? C(64) C(89) 3.594(3) . 2_556 ? C(75) C(100) 3.321(3) . 2_657 ? C(83) C(92) 3.398(3) . 2_656 ? C(83) C(91) 3.470(3) . 2_656 ? C(83) C(94) 3.535(3) . . ? C(84) C(103) 3.540(4) . 2_557 ? C(86) C(104) 3.552(3) . 2_656 ? C(91) C(104) 3.459(3) . 2_656 ? #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_RuOEPC60 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C111 H60 N4 O Ru ' _chemical_formula_moiety '?' _chemical_formula_weight 1566.79 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21/n 21/m 21/a' _symmetry_Int_Tables_number 62 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-z _cell_length_a 26.019(3) _cell_length_b 15.838(2) _cell_length_c 16.805(2) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6925(2) _cell_formula_units_Z 4 _cell_measurement_reflns_used 43959 _cell_measurement_theta_min 1.4 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 83.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.503 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.293 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K$a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method $w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 31815 _diffrn_reflns_av_R_equivalents 0.100 _diffrn_reflns_theta_max 27.48 _diffrn_measured_fraction_theta_max 0.8388 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.8388 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 33 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 21 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR) and goodness of fit (S) are based on F^2^. R-factor (gt) are based on F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 6903 _reflns_number_gt 3145 _reflns_threshold_expression F^2^>3.0$s(F^2^) _refine_ls_structure_factor_coef Fsqd _refine_ls_R_factor_gt 0.0952 _refine_ls_wR_factor_ref 0.2193 _refine_ls_hydrogen_treatment noref _refine_ls_number_reflns 3145 _refine_ls_number_parameters 584 _refine_ls_goodness_of_fit_ref 2.447 _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]' _refine_ls_shift/su_max 3.6351 _refine_diff_density_max 1.74 _refine_diff_density_min -1.28 _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack ? 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) ; 'Ru' 'Ru' -1.259 0.836 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; 'O' 'O' 0.011 0.006 ;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 Ru(1) Ru 0.02650(4) 0.7500 0.07063(7) 0.0204(3) Uani 1.00 d S . . O(1) O -0.0187(4) 0.7500 -0.0898(6) 0.037(3) Uani 1.00 d S . . N(1) N -0.0226(3) 0.6586(5) 0.1114(4) 0.017(2) Uani 1.00 d . . . N(2) N 0.0804(2) 0.6585(5) 0.0459(4) 0.0121 Uani 1.00 d . . . C(1) C 0.1515(4) 0.7500 0.0058(8) 0.017(4) Uani 1.00 d S . . C(2) C -0.0920(5) 0.7500 0.1602(8) 0.025(4) Uani 1.00 d S . . C(3) C -0.0799(5) 0.7500 -0.2821(8) 0.0182 Uani 1.00 d S . . C(4) C 0.1300(3) 0.6712(6) 0.0202(5) 0.017(2) Uani 1.00 d . . . C(5) C 0.2457(3) 0.5813(7) 0.0628(6) 0.031(3) Uani 1.00 d . . . C(6) C -0.0921(4) 0.8261(7) -0.3217(6) 0.032(3) Uani 1.00 d . . . C(7) C 0.1449(4) 0.9549(7) 0.3439(6) 0.0289 Uani 1.00 d . . . C(8) C -0.0610(3) 0.4340(7) 0.1585(6) 0.030(3) Uani 1.00 d . . . C(9) C -0.0584(3) 0.5296(8) 0.1461(6) 0.029(3) Uani 1.00 d . . . C(10) C 0.1206(3) 0.5289(7) 0.0294(5) 0.023(3) Uani 1.00 d . . . C(11) C 0.0734(3) 0.5721(7) 0.0519(5) 0.023(3) Uani 1.00 d . . . C(12) C -0.0153(3) 0.5717(6) 0.1093(5) 0.021(3) Uani 1.00 d . . . C(13) C 0.2106(3) 0.5791(6) -0.0118(5) 0.020(3) Uani 1.00 d . . . C(14) C -0.0925(3) 0.5890(7) 0.1667(5) 0.027(3) Uani 1.00 d . . . C(15) C -0.1285(5) 0.7500 -0.4344(8) 0.029(4) Uani 1.00 d S . . C(17) C 0.0289(3) 0.5330(6) 0.0812(5) 0.022(2) Uani 1.00 d . . . C(18) C -0.0010(5) 0.7500 -0.0275(9) 0.035(5) Uani 1.00 d S . . C(19) C 0.1553(3) 0.5893(6) 0.0092(5) 0.016(2) Uani 1.00 d . . . C(20) C -0.0701(3) 0.6711(7) 0.1450(6) 0.024(3) Uani 1.00 d . . . C(21) C 0.1281(4) 0.4347(7) 0.0308(6) 0.030(3) Uani 1.00 d . . . C(22) C 0.0924(4) 0.9540(6) 0.3370(6) 0.0255 Uani 1.00 d . . . C(23) C -0.0274(4) 0.4046(7) 0.2265(6) 0.036(3) Uani 1.00 d . . . C(24) C -0.1378(5) 0.5819(8) 0.2988(7) 0.045(4) Uani 1.00 d . . . C(25) C -0.0219(7) 0.7500 0.422(1) 0.060(6) Uani 1.00 d S . . C(26) C 0.2495(6) 0.7500 0.395(1) 0.044(5) Uani 1.00 d S . . C(27) C -0.1425(4) 0.5816(8) 0.2096(7) 0.037(3) Uani 1.00 d . . . C(28) C 0.0616(4) 0.9561(7) 0.4049(6) 0.030(3) Uani 1.00 d . . . C(29) C 0.1677(4) 0.9535(6) 0.4206(7) 0.0310 Uani 1.00 d . . . C(30) C 0.1405(4) 0.3992(8) 0.1153(6) 0.043(4) Uani 1.00 d . . . C(31) C 0.1363(5) 0.9560(8) 0.4880(6) 0.040(3) Uani 1.00 d . . . C(32) C -0.1164(4) 0.8252(9) -0.3946(6) 0.041(4) Uani 1.00 d . . . C(33) C 0.024(1) 0.866(2) 0.522(2) 0.20(1) Uani 1.00 d . . . C(34) C 0.1726(4) 0.9004(8) 0.2873(6) 0.040(3) Uani 1.00 d . . . C(35) C 0.0841(4) 0.9575(8) 0.4796(6) 0.038(3) Uani 1.00 d . . . C(38) C 0.1558(6) 0.9057(7) 0.5522(7) 0.0649 Uani 1.00 d . . . C(40) C 0.2132(3) 0.9010(9) 0.4313(9) 0.059(4) Uani 1.00 d . . . C(41) C -0.1554(6) 0.7500 -0.5112(10) 0.044(5) Uani 1.00 d S . . C(43) C 0.0167(5) 0.8620(9) 0.3168(10) 0.093(5) Uani 1.00 d . . . C(44) C 0.0166(4) 0.903(1) 0.3922(9) 0.065(5) Uani 1.00 d . . . C(46) C 0.098(1) 0.861(1) 0.232(1) 0.153(9) Uani 1.00 d . . . C(48) C 0.0591(5) 0.9054(9) 0.5379(9) 0.053(4) Uani 1.00 d . . . C(49) C 0.0725(5) 0.899(1) 0.2752(8) 0.077(5) Uani 1.00 d . . . C(50) C 0.2172(6) 0.8646(9) 0.5031(10) 0.096(5) Uani 1.00 d . . . C(52) C 0.0414(7) 0.7500 0.2371(9) 0.069(7) Uani 1.00 d S . . C(55) C 0.0028(7) 0.868(2) 0.451(2) 0.173(10) Uani 1.00 d . . . C(58) C 0.0136(8) 0.791(3) 0.287(1) 0.37(2) Uani 1.00 d . . . C(60) C 0.1459(6) 0.7500 0.617(1) 0.087(9) Uani 1.00 d S . . C(63) C 0.0577(9) 0.7500 0.599(1) 0.094(10) Uani 1.00 d S . . C(64) C 0.2138(7) 0.7500 0.2689(9) 0.058(6) Uani 1.00 d S . . C(74) C 0.092(1) 0.861(1) 0.5889(7) 0.126(8) Uani 1.00 d . . . C(75) C 0.175(2) 0.855(1) 0.566(2) 0.31(2) Uani 1.00 d . . . C(76) C 0.1445(8) 0.860(1) 0.2351(7) 0.096(6) Uani 1.00 d . . . C(77) C -0.0125(6) 0.7500 0.349(1) 0.14(1) Uani 1.00 d S . . C(78) C -0.2724(6) 0.2500 0.241(1) 0.034(5) Uani 1.00 d S . . C(79) C -0.2449(6) 0.324(1) 0.2306(7) 0.065(5) Uani 1.00 d . . . C(83) C 0.1877(7) 0.7500 0.5902(9) 0.057(6) Uani 1.00 d S . . C(84) C 0.2206(10) 0.7500 0.537(2) 0.18(2) Uani 1.00 d S . . C(88) C -0.1918(5) 0.315(1) 0.2050(8) 0.126(5) Uani 1.00 d . . . C(89) C -0.168(1) 0.2500 0.200(1) 0.19(3) Uani 1.00 d S . . C(90) C -0.2630(9) 0.398(2) 0.228(1) 0.16(1) Uani 1.00 d . . . C(91) C 0.2141(5) 0.862(1) 0.319(1) 0.110(6) Uani 1.00 d . . . C(92) C 0.109(1) 0.7784(9) 0.2064(7) 0.25(1) Uani 1.00 d . . . C(93) C 0.0156(6) 0.7500 0.556(1) 0.064(7) Uani 1.00 d S . . C(94) C 0.2350(5) 0.818(2) 0.354(1) 0.220(8) Uani 1.00 d . . . C(95) C 0.1720(8) 0.7500 0.221(1) 0.061(7) Uani 1.00 d S . . C(96) C 0.2436(4) 0.7500 0.4799(8) 0.239(4) Uani 1.00 d S . . C(97) C 0.107(1) 0.802(2) 0.6156(10) 0.23(1) Uani 1.00 d . . . C(98) C -0.0037(7) 0.798(2) 0.491(2) 0.27(2) Uani 1.00 d . . . H(1) H -0.1887 0.7765 -0.5064 0.0532 Uiso 1.00 calc . . . H(2) H -0.1365 0.7800 -0.5508 0.0532 Uiso 1.00 calc . . . H(3) H -0.1610 0.6935 -0.5299 0.0532 Uiso 1.00 calc . . . H(4) H -0.2453 0.4378 0.2607 0.1782 Uiso 1.00 calc . . . H(5) H -0.2641 0.4207 0.1746 0.1782 Uiso 1.00 calc . . . H(6) H -0.2995 0.3997 0.2463 0.1782 Uiso 1.00 calc . . . H(7) H -0.1730 0.3648 0.1903 0.1545 Uiso 1.00 calc . . . H(8) H -0.0827 0.8789 -0.2974 0.0373 Uiso 1.00 calc . . . H(9) H -0.1260 0.8789 -0.4194 0.0501 Uiso 1.00 calc . . . H(10) H 0.2359 0.5377 0.0997 0.0392 Uiso 1.00 calc . . . H(11) H 0.2808 0.5750 0.0501 0.0392 Uiso 1.00 calc . . . H(12) H 0.2415 0.6348 0.0905 0.0392 Uiso 1.00 calc . . . H(13) H 0.1137 0.4123 0.1513 0.0494 Uiso 1.00 calc . . . H(14) H 0.1452 0.3395 0.1134 0.0494 Uiso 1.00 calc . . . H(15) H 0.1719 0.4241 0.1347 0.0494 Uiso 1.00 calc . . . H(16) H -0.0300 0.3447 0.2324 0.0448 Uiso 1.00 calc . . . H(17) H 0.0074 0.4192 0.2169 0.0448 Uiso 1.00 calc . . . H(18) H -0.0386 0.4306 0.2748 0.0448 Uiso 1.00 calc . . . H(19) H -0.1705 0.5775 0.3236 0.0537 Uiso 1.00 calc . . . H(20) H -0.1169 0.5357 0.3153 0.0537 Uiso 1.00 calc . . . H(21) H -0.1218 0.6333 0.3159 0.0537 Uiso 1.00 calc . . . H(22) H -0.0955 0.4180 0.1686 0.0346 Uiso 1.00 calc . . . H(23) H -0.0496 0.4063 0.1107 0.0346 Uiso 1.00 calc . . . H(24) H 0.2208 0.6234 -0.0477 0.0226 Uiso 1.00 calc . . . H(25) H 0.2155 0.5263 -0.0389 0.0226 Uiso 1.00 calc . . . H(26) H -0.1643 0.6286 0.1941 0.0436 Uiso 1.00 calc . . . H(27) H -0.1597 0.5309 0.1935 0.0436 Uiso 1.00 calc . . . H(28) H 0.0975 0.4080 0.0119 0.0363 Uiso 1.00 calc . . . H(29) H 0.1557 0.4204 -0.0045 0.0363 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 Ru(1) 0.0168(4) 0.0241(7) 0.0204(5) 0.0000 0.0005(6) 0.0000 O(1) 0.032(6) 0.042(8) 0.036(6) 0.0000 -0.009(5) 0.0000 N(1) 0.023(3) 0.000(4) 0.027(4) -0.001(4) 0.002(3) -0.001(3) N(2) 0.021(3) -0.004(4) 0.019(4) -0.002(3) -0.001(3) 0.002(3) C(1) 0.014(6) 0.012(9) 0.025(7) 0.0000 -0.007(5) 0.0000 C(2) 0.021(6) 0.03(1) 0.024(7) 0.0000 0.002(6) 0.0000 C(3) 0.030(7) -0.005(8) 0.029(7) 0.0000 0.002(6) 0.0000 C(4) 0.019(4) 0.020(6) 0.011(4) 0.007(4) 0.003(3) 0.003(4) C(5) 0.021(4) 0.037(8) 0.036(6) -0.001(5) 0.002(5) -0.001(6) C(6) 0.049(6) 0.018(7) 0.028(5) 0.006(6) -0.005(5) -0.014(5) C(7) 0.053(6) -0.010(6) 0.044(6) 0.007(5) -0.006(5) 0.000(4) C(8) 0.023(5) 0.025(7) 0.041(6) -0.016(5) 0.004(4) -0.004(5) C(9) 0.019(4) 0.049(9) 0.021(5) -0.007(5) -0.003(4) 0.000(5) C(10) 0.018(4) 0.026(7) 0.024(5) 0.000(5) 0.000(4) 0.009(5) C(11) 0.035(5) 0.017(7) 0.015(5) -0.001(5) -0.003(4) 0.010(4) C(12) 0.025(5) 0.010(6) 0.028(5) -0.011(4) -0.010(4) 0.002(4) C(13) 0.016(4) 0.008(6) 0.037(5) 0.001(4) 0.001(4) -0.002(4) C(14) 0.017(4) 0.042(8) 0.024(5) -0.011(5) -0.005(4) 0.000(5) C(15) 0.022(6) 0.05(1) 0.012(6) 0.0000 0.003(6) 0.0000 C(17) 0.020(3) 0.028(6) 0.019(4) -0.010(5) 0.003(4) -0.001(4) C(18) 0.020(7) 0.05(1) 0.038(9) 0.0000 0.001(7) 0.0000 C(19) 0.025(4) 0.009(6) 0.014(4) 0.003(4) 0.000(4) -0.004(4) C(20) 0.017(4) 0.033(8) 0.020(5) -0.007(5) -0.006(4) -0.004(5) C(21) 0.030(5) 0.034(8) 0.027(5) -0.001(6) 0.003(5) -0.006(5) C(22) 0.061(6) -0.021(5) 0.037(6) 0.003(5) -0.010(5) -0.003(4) C(23) 0.054(6) 0.024(7) 0.031(5) -0.012(7) 0.003(6) 0.010(5) C(24) 0.061(7) 0.019(8) 0.054(6) 0.002(7) 0.028(6) 0.016(6) C(25) 0.045(9) 0.08(2) 0.06(1) 0.0000 -0.01(1) 0.0000 C(26) 0.020(7) 0.04(1) 0.07(1) 0.0000 -0.017(8) 0.0000 C(27) 0.030(5) 0.031(8) 0.050(6) -0.016(5) 0.012(5) -0.003(6) C(28) 0.039(5) 0.003(6) 0.049(7) 0.010(5) -0.002(5) -0.009(5) C(29) 0.034(5) -0.005(6) 0.064(7) -0.012(5) -0.008(6) -0.008(5) C(30) 0.057(7) 0.030(8) 0.042(6) 0.002(7) -0.013(6) 0.008(6) C(31) 0.073(7) 0.021(8) 0.027(6) -0.004(7) 0.000(6) -0.004(5) C(32) 0.041(5) 0.052(10) 0.030(6) 0.015(6) -0.001(5) -0.004(6) C(33) 0.36(3) 0.09(2) 0.16(2) 0.03(2) 0.17(2) -0.01(2) C(34) 0.050(6) 0.039(8) 0.031(6) -0.006(6) 0.013(5) -0.009(5) C(35) 0.055(6) 0.024(8) 0.034(6) 0.009(7) 0.012(5) 0.011(5) C(38) 0.17(1) -0.024(6) 0.046(7) 0.006(8) -0.045(8) -0.012(4) C(40) 0.009(4) 0.07(1) 0.092(10) -0.015(5) -0.011(6) -0.02(1) C(41) 0.041(9) 0.04(1) 0.049(10) 0.0000 -0.005(8) 0.0000 C(43) 0.100(9) 0.020(9) 0.16(1) 0.014(8) -0.117(7) -0.027(8) C(44) 0.028(6) 0.09(1) 0.073(10) 0.016(7) 0.015(6) 0.018(9) C(46) 0.32(3) 0.05(1) 0.09(1) -0.04(2) -0.03(2) 0.078(7) C(48) 0.080(9) 0.017(9) 0.064(9) 0.002(8) 0.010(8) -0.017(6) C(49) 0.078(9) 0.11(1) 0.038(7) 0.033(9) -0.018(7) -0.027(8) C(50) 0.116(9) 0.028(9) 0.14(1) -0.034(8) -0.122(7) 0.043(8) C(52) 0.06(1) 0.14(2) 0.010(7) 0.0000 -0.007(8) 0.0000 C(55) 0.11(1) 0.19(2) 0.21(2) 0.12(1) 0.09(1) 0.06(2) C(58) 0.17(1) 0.86(8) 0.09(1) 0.30(3) -0.088(10) -0.11(3) C(60) 0.026(8) 0.20(3) 0.04(1) 0.0000 -0.013(8) 0.0000 C(63) 0.08(1) 0.18(4) 0.03(1) 0.0000 -0.004(10) 0.0000 C(64) 0.041(9) 0.11(2) 0.023(9) 0.0000 0.010(8) 0.0000 C(74) 0.27(2) 0.10(1) 0.008(6) 0.06(2) -0.01(1) -0.001(7) C(75) 0.70(6) 0.01(1) 0.21(2) -0.07(2) -0.26(3) 0.06(1) C(76) 0.17(2) 0.11(2) 0.016(6) -0.06(1) 0.014(9) -0.014(8) C(77) 0.023(9) 0.36(5) 0.03(1) 0.0000 -0.005(8) 0.0000 C(78) 0.037(8) 0.02(1) 0.044(10) 0.0000 -0.003(7) 0.0000 C(79) 0.090(9) 0.07(1) 0.038(7) 0.012(10) -0.014(7) 0.019(7) C(83) 0.05(1) 0.10(2) 0.024(8) 0.0000 -0.028(8) 0.0000 C(84) 0.07(2) 0.38(8) 0.08(2) 0.0000 -0.07(1) 0.0000 C(88) 0.092(8) 0.25(2) 0.040(7) -0.138(9) -0.042(6) 0.088(8) C(89) 0.09(2) 0.5(1) 0.03(1) 0.0000 0.00(1) 0.0000 C(90) 0.16(2) 0.19(2) 0.12(2) 0.03(2) -0.01(2) 0.00(2) C(91) 0.045(8) 0.06(1) 0.22(2) 0.011(8) 0.049(9) 0.095(10) C(92) 0.69(4) 0.04(1) 0.014(6) 0.18(2) -0.03(1) -0.003(5) C(93) 0.031(10) 0.11(2) 0.06(1) 0.0000 0.005(8) 0.0000 C(94) 0.021(7) 0.31(2) 0.33(2) -0.023(10) 0.022(10) 0.28(1) C(95) 0.08(1) 0.08(2) 0.019(9) 0.0000 0.024(9) 0.0000 C(96) 0.043(5) 0.380(9) 0.295(8) -0.0885 -0.047(4) -0.3154 C(97) 0.27(3) 0.38(5) 0.029(9) 0.16(3) -0.03(1) -0.07(1) C(98) 0.093(10) 0.38(5) 0.33(3) 0.13(2) 0.11(1) -0.03(3) #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 ? ? ? ? ? ? # -- ENTER BONDS HERE, ONE PER LINE -- # e.g. C1 C2 1.541(1) . . yes #------------------------------------------------------------------------------ loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_2 _geom_angle_site_symmetry_3 _geom_angle_publ_flag # -- ENTER ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 109.4(3) . . . 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 # -- ENTER TORSION ANGLES HERE, ONE PER LINE -- # e.g. C1 C2 C3 C4 109.4(3) . . . . 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 ? ? ? ? ? ? # -- ENTER BONDS HERE, ONE PER LINE -- # e.g. O1 N1 1.541(1) . . yes #------------------------------------------------------------------------------ #===END #------------------------------------------------------------------------------ data_ZnOEPC60 #------------------------------------------------------------------------------ # CHEMICAL DATA _chemical_formula_sum 'C144 H100 N8 Zn2 ' _chemical_formula_moiety '?' _chemical_formula_weight 2073.19 _chemical_melting_point ? #------------------------------------------------------------------------------ # CRYSTAL DATA _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21 ' _symmetry_Int_Tables_number 19 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z _cell_length_a 20.9675(6) _cell_length_b 29.5204(9) _cell_length_c 14.7971(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 9158.9(5) _cell_formula_units_Z 4 _cell_measurement_reflns_used 79464 _cell_measurement_theta_min 1.5 _cell_measurement_theta_max 27.5 _cell_measurement_temperature 83.2 #------------------------------------------------------------------------------ _exptl_crystal_description 'platelet' _exptl_crystal_colour 'black' _exptl_crystal_size_max 0.250 _exptl_crystal_size_mid 0.200 _exptl_crystal_size_min 0.100 _exptl_crystal_size_rad ? _exptl_crystal_density_diffrn 1.503 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_absorpt_coefficient_mu 0.594 _exptl_absorpt_correction_type none #------------------------------------------------------------------------------ # EXPERIMENTAL DATA _diffrn_radiation_type 'Mo K$a' _diffrn_radiation_wavelength 0.7107 _diffrn_measurement_device_type 'Rigaku RAXIS-RAPID Imaging Plate' _diffrn_measurement_method $w _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 56838 _diffrn_reflns_av_R_equivalents 0.093 _diffrn_reflns_theta_max 27.49 _diffrn_measured_fraction_theta_max 0.9884 _diffrn_reflns_theta_full 27.49 _diffrn_measured_fraction_theta_full 0.9884 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_h_max 27 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 38 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 19 #------------------------------------------------------------------------------ # REFINEMENT DATA _refine_special_details ; Refinement using reflections with F^2^ > 3.0 sigma(F^2^). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F^2^ > 3.0 sigma(F^2^) is used only for calculating R-factor (gt). ; _reflns_number_total 11253 _reflns_number_gt 3940 _reflns_threshold_expression F^2^>3.0$s(F^2^) _refine_ls_structure_factor_coef F _refine_ls_R_factor_gt 0.1666 _refine_ls_wR_factor_ref 0.1935 _refine_ls_hydrogen_treatment ? _refine_ls_number_reflns 3940 _refine_ls_number_parameters 566 _refine_ls_goodness_of_fit_ref 0.549 _refine_ls_weighting_scheme unit _refine_ls_shift/su_max 1.5013 _refine_diff_density_max 4.27 _refine_diff_density_min -2.02 _refine_ls_extinction_coef ? _refine_ls_abs_structure_details ? _refine_ls_abs_structure_Flack 0.4(1) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Zn' 'Zn' 0.284 1.430 ;International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1) ; '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) ; #------------------------------------------------------------------------------ # 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 Zn(01) Zn 0.9701(2) 0.0366(2) 0.2380(4) 0.0200(10) Uiso 1.00 d . . . Zn(2) Zn 1.0070(2) 0.1415(2) 0.2427(4) 0.0190(9) Uiso 1.00 d . . . N(005) N 0.981(2) 0.032(1) 0.106(2) 0.016(7) Uiso 1.00 d . . . N(7) N 0.885(2) 0.002(1) 0.235(3) 0.040(7) Uiso 1.00 d . . . N(8) N 0.969(2) 0.030(2) 0.373(3) 0.036(7) Uiso 1.00 d . . . N(9) N 1.060(1) 0.0629(10) 0.248(3) 0.017(6) Uiso 1.00 d . . . N(10) N 1.005(2) 0.149(2) 0.106(3) 0.041(7) Uiso 1.00 d . . . N(11) N 0.914(1) 0.118(1) 0.238(3) 0.021(6) Uiso 1.00 d . . . N(12) N 1.092(1) 0.174(1) 0.262(3) 0.021(6) Uiso 1.00 d . . . N(13) N 1.001(2) 0.147(2) 0.386(3) 0.028(7) Uiso 1.00 d . . . C(007) C 1.219(4) 0.090(3) 0.127(6) 0.088(4) Uiso 1.00 d . . . C(010) C 0.946(2) 0.135(2) 0.434(3) 0.018(7) Uiso 1.00 d . . . C(012) C 1.055(2) -0.237(1) 0.418(2) -0.002(6) Uiso 1.00 d . . . C(014) C 0.901(2) 0.122(1) 0.072(3) 0.016(7) Uiso 1.00 d . . . C(015) C 0.982(3) -0.104(2) 0.130(4) 0.044(6) Uiso 1.00 d . . . C(016) C 1.166(2) -0.079(2) 0.422(3) 0.021(7) Uiso 1.00 d . . . C(017) C 1.018(2) 0.154(2) 0.528(3) 0.028(7) Uiso 1.00 d . . . C(018) C 1.020(2) 0.039(2) 0.430(3) 0.015(7) Uiso 1.00 d . . . C(020) C 0.999(3) 0.028(2) 0.522(5) 0.061(5) Uiso 1.00 d . . . C(022) C 1.081(2) 0.058(2) 0.416(3) 0.023(7) Uiso 1.00 d . . . C(023) C 1.051(3) 0.167(2) 0.063(4) 0.040(6) Uiso 1.00 d . . . C(024) C 1.162(2) 0.080(2) 0.296(3) 0.012(7) Uiso 1.00 d . . . C(025) C 1.235(2) -0.154(2) 0.090(3) 0.025(7) Uiso 1.00 d . . . C(027) C 1.125(2) 0.186(1) 0.333(3) 0.010(7) Uiso 1.00 d . . . C(028) C 1.212(3) 0.280(2) 0.114(5) 0.054(6) Uiso 1.00 d . . . C(029) C 1.160(2) -0.044(2) 0.251(5) 0.040(7) Uiso 1.00 d . . . C(030) C 1.104(2) 0.067(2) 0.168(4) 0.027(7) Uiso 1.00 d . . . C(031) C 1.186(4) -0.231(3) 0.092(6) 0.074(4) Uiso 1.00 d . . . C(032) C 0.847(2) -0.011(1) 0.307(3) 0.005(6) Uiso 1.00 d . . . C(034) C 1.049(3) 0.164(2) 0.444(4) 0.030(6) Uiso 1.00 d . . . C(035) C 1.079(2) -0.201(2) 0.470(3) 0.016(7) Uiso 1.00 d . . . C(037) C 0.914(2) 0.128(2) 0.609(4) 0.036(7) Uiso 1.00 d . . . C(038) C 0.936(2) 0.153(2) -0.127(4) 0.034(7) Uiso 1.00 d . . . C(041) C 0.888(3) 0.196(2) -0.126(4) 0.041(7) Uiso 1.00 d . . . C(042) C 1.089(3) 0.065(2) 0.090(4) 0.047(6) Uiso 1.00 d . . . C(044) C 1.127(3) 0.189(2) 0.182(4) 0.040(6) Uiso 1.00 d . . . C(045) C 1.098(2) 0.067(2) 0.321(4) 0.026(7) Uiso 1.00 d . . . C(046) C 1.004(3) -0.086(2) 0.363(4) 0.051(7) Uiso 1.00 d . . . C(047) C 0.922(3) -0.071(2) 0.603(4) 0.047(7) Uiso 1.00 d . . . C(050) C 1.110(3) 0.183(2) 0.415(4) 0.040(6) Uiso 1.00 d . . . C(052) C 0.876(2) -0.004(1) 0.060(3) 0.007(7) Uiso 1.00 d . . . C(053) C 0.876(2) 0.114(2) 0.167(3) 0.023(7) Uiso 1.00 d . . . C(054) C 1.108(2) 0.182(2) 0.088(3) 0.015(7) Uiso 1.00 d . . . C(056) C 1.234(3) 0.230(2) 0.152(4) 0.049(5) Uiso 1.00 d . . . C(058) C 0.907(3) -0.016(2) 0.599(4) 0.051(6) Uiso 1.00 d . . . C(059) C 1.110(2) -0.276(2) 0.219(3) 0.035(7) Uiso 1.00 d . . . C(060) C 1.250(4) 0.039(3) 0.111(5) 0.068(5) Uiso 1.00 d . . . C(063) C 1.219(3) -0.065(2) 0.273(5) 0.056(6) Uiso 1.00 d . . . C(064) C 1.150(2) -0.200(2) 0.039(3) 0.023(7) Uiso 1.00 d . . . C(065) C 0.941(4) 0.012(3) 0.041(6) 0.076(5) Uiso 1.00 d . . . C(066) C 0.750(2) 0.093(2) 0.326(3) 0.027(7) Uiso 1.00 d . . . C(067) C 0.978(3) -0.153(2) 0.405(4) 0.053(6) Uiso 1.00 d . . . C(068) C 1.138(2) -0.114(2) 0.041(3) 0.019(7) Uiso 1.00 d . . . C(069) C 0.809(2) 0.102(1) 0.185(3) 0.005(6) Uiso 1.00 d . . . C(070) C 1.055(3) -0.083(2) 0.090(4) 0.051(7) Uiso 1.00 d . . . C(072) C 0.937(2) 0.007(2) 0.501(3) 0.028(7) Uiso 1.00 d . . . C(073) C 1.083(2) -0.263(2) 0.373(4) 0.029(7) Uiso 1.00 d . . . C(075) C 0.874(3) 0.111(2) 0.314(4) 0.047(6) Uiso 1.00 d . . . C(076) C 0.984(3) 0.155(2) -0.043(4) 0.049(6) Uiso 1.00 d . . . C(077) C 1.227(2) -0.227(2) 0.154(4) 0.030(7) Uiso 1.00 d . . . C(079) C 1.151(3) -0.119(2) 0.473(4) 0.041(6) Uiso 1.00 d . . . C(080) C 1.140(3) -0.197(2) 0.477(4) 0.033(6) Uiso 1.00 d . . . C(081) C 1.080(4) -0.202(3) 0.045(6) 0.089(4) Uiso 1.00 d . . . C(082) C 0.714(3) 0.140(2) 0.145(4) 0.051(7) Uiso 1.00 d . . . C(084) C 1.081(2) 0.246(2) -0.103(4) 0.031(7) Uiso 1.00 d . . . C(087) C 1.252(3) -0.097(2) 0.223(5) 0.071(5) Uiso 1.00 d . . . C(088) C 1.167(2) 0.080(2) 0.208(3) 0.025(7) Uiso 1.00 d . . . C(089) C 1.279(2) -0.174(2) 0.239(5) 0.040(7) Uiso 1.00 d . . . C(093) C 1.138(3) -0.054(2) 0.139(5) 0.057(6) Uiso 1.00 d . . . C(095) C 1.036(4) -0.160(3) 0.039(5) 0.068(5) Uiso 1.00 d . . . C(096) C 1.039(2) 0.171(2) -0.046(3) 0.025(7) Uiso 1.00 d . . . C(097) C 0.924(2) 0.010(2) 0.426(3) 0.025(7) Uiso 1.00 d . . . C(098) C 1.045(2) -0.160(2) 0.468(3) 0.029(7) Uiso 1.00 d . . . C(099) C 1.185(3) -0.158(2) 0.042(4) 0.046(6) Uiso 1.00 d . . . C(100) C 1.069(3) -0.113(2) 0.463(4) 0.040(7) Uiso 1.00 d . . . C(103) C 1.250(3) 0.045(2) 0.390(4) 0.038(6) Uiso 1.00 d . . . C(104) C 0.961(3) 0.143(2) 0.531(4) 0.039(7) Uiso 1.00 d . . . C(105) C 0.958(3) 0.013(2) -0.048(4) 0.054(7) Uiso 1.00 d . . . C(107) C 1.063(3) 0.171(2) 0.616(5) 0.056(6) Uiso 1.00 d . . . C(109) C 0.988(3) -0.168(2) 0.090(4) 0.043(6) Uiso 1.00 d . . . C(110) C 1.244(2) -0.206(2) 0.375(4) 0.029(7) Uiso 1.00 d . . . C(111) C 1.175(2) -0.268(2) 0.274(4) 0.044(7) Uiso 1.00 d . . . C(115) C 1.106(3) -0.054(3) 0.374(5) 0.067(6) Uiso 1.00 d . . . C(116) C 1.221(3) -0.083(2) 0.371(4) 0.050(6) Uiso 1.00 d . . . C(117) C 1.175(3) -0.155(2) 0.471(4) 0.049(6) Uiso 1.00 d . . . C(118) C 1.104(2) -0.042(2) 0.304(4) 0.041(7) Uiso 1.00 d . . . C(120) C 0.959(3) 0.140(2) 0.046(4) 0.037(7) Uiso 1.00 d . . . C(121) C 0.966(3) -0.129(2) 0.358(4) 0.038(6) Uiso 1.00 d . . . C(122) C 1.277(2) -0.132(2) 0.275(3) 0.031(7) Uiso 1.00 d . . . C(123) C 1.033(3) 0.044(2) 0.049(4) 0.051(6) Uiso 1.00 d . . . C(124) C 1.221(2) 0.086(2) 0.358(3) 0.018(7) Uiso 1.00 d . . . C(125) C 0.872(3) 0.172(2) 0.623(4) 0.050(6) Uiso 1.00 d . . . C(128) C 1.017(3) 0.030(2) -0.043(4) 0.056(6) Uiso 1.00 d . . . C(129) C 1.027(3) -0.234(2) 0.106(5) 0.066(7) Uiso 1.00 d . . . C(130) C 0.980(3) -0.083(2) 0.236(5) 0.078(7) Uiso 1.00 d . . . C(131) C 0.809(2) 0.101(1) 0.261(4) 0.032(7) Uiso 1.00 d . . . C(132) C 1.186(2) 0.210(1) 0.215(3) 0.007(6) Uiso 1.00 d . . . C(133) C 0.406(3) 0.198(3) 0.213(5) 0.077(5) Uiso 1.00 d . . . C(134) C 0.466(3) 0.192(2) 0.246(6) 0.059(7) Uiso 1.00 d . . . C(135) C 0.485(3) 0.149(2) 0.283(4) 0.059(7) Uiso 1.00 d . . . C(136) C 0.441(3) 0.112(2) 0.237(5) 0.064(6) Uiso 1.00 d . . . C(137) C 0.382(2) 0.118(2) 0.271(4) 0.036(7) Uiso 1.00 d . . . C(138) C 0.860(2) -0.009(2) 0.378(3) 0.019(7) Uiso 1.00 d . . . C(139) C 0.791(2) -0.032(1) 0.259(4) 0.021(7) Uiso 1.00 d . . . C(140) C 0.792(2) -0.030(2) 0.173(3) 0.027(7) Uiso 1.00 d . . . C(141) C 0.859(3) -0.007(3) 0.137(5) 0.061(5) Uiso 1.00 d . . . C(142) C 0.751(2) -0.051(2) 0.102(3) 0.026(7) Uiso 1.00 d . . . C(143) C 0.364(3) 0.159(2) 0.207(4) 0.061(7) Uiso 1.00 d . . . C(144) C 1.186(3) 0.210(2) 0.299(4) 0.040(6) Uiso 1.00 d . . . C(145) C 1.232(2) 0.232(2) 0.366(3) 0.020(7) Uiso 1.00 d . . . C(146) C 1.202(3) 0.277(3) 0.405(5) 0.055(5) Uiso 1.00 d . . . C(147) C 1.058(3) 0.223(2) 0.633(4) 0.045(6) Uiso 1.00 d . . . C(148) C 1.077(2) 0.196(2) -0.116(4) 0.034(7) Uiso 1.00 d . . . C(149) C 0.757(2) 0.096(2) 0.116(3) 0.023(7) Uiso 1.00 d . . . C(150) C 0.886(2) 0.117(1) 0.395(3) 0.009(7) Uiso 1.00 d . . . C(152) C 1.069(4) 0.057(3) -0.132(6) 0.084(7) Uiso 1.00 d . . . C(154) C 0.739(3) -0.054(2) 0.325(4) 0.042(6) Uiso 1.00 d . . . C(155) C 0.760(3) -0.101(2) 0.355(5) 0.054(6) Uiso 1.00 d . . . C(156) C 0.777(3) -0.101(2) 0.078(4) 0.048(6) Uiso 1.00 d . . . C(157) C 0.924(3) 0.003(3) -0.137(5) 0.071(7) Uiso 1.00 d . . . C(159) C 1.078(2) -0.121(2) 0.033(4) 0.030(6) Uiso 1.00 d . . . C(160) C 1.256(3) -0.185(2) 0.151(4) 0.044(6) Uiso 1.00 d . . . C(161) C 1.177(3) -0.083(2) 0.100(4) 0.031(7) Uiso 1.00 d . . . C(162) C 1.235(2) -0.104(2) 0.130(4) 0.031(7) Uiso 1.00 d . . . C(163) C 1.262(3) -0.213(2) 0.297(4) 0.044(6) Uiso 1.00 d . . . C(164) C 1.228(2) -0.246(2) 0.258(5) 0.053(7) Uiso 1.00 d . . . C(165) C 1.117(3) -0.263(2) 0.141(4) 0.043(7) Uiso 1.00 d . . . C(166) C 1.065(3) -0.054(2) 0.159(4) 0.050(6) Uiso 1.00 d . . . C(168) C 1.172(2) -0.232(2) 0.414(4) 0.035(7) Uiso 1.00 d . . . C(169) C 1.235(4) -0.155(3) 0.411(5) 0.067(5) Uiso 1.00 d . . . C(171) C 1.102(3) 0.012(2) -0.106(5) 0.066(7) Uiso 1.00 d . . . C(172) C 1.257(3) -0.124(2) 0.358(4) 0.041(7) Uiso 1.00 d . . . C(173) C 1.153(3) -0.262(2) 0.364(4) 0.046(7) Uiso 1.00 d . . . C(176) C 0.974(3) -0.205(2) 0.142(5) 0.058(6) Uiso 1.00 d . . . C(179) C 1.035(3) -0.085(2) 0.414(4) 0.038(7) Uiso 1.00 d . . . C(181) C 0.993(3) -0.228(2) 0.361(4) 0.051(6) Uiso 1.00 d . . . C(185) C 0.923(3) -0.057(3) -0.113(5) 0.069(7) Uiso 1.00 d . . . C(186) C 0.730(3) 0.143(3) 0.394(5) 0.067(7) Uiso 1.00 d . . . C(187) C 1.044(3) 0.031(2) 0.602(4) 0.042(6) Uiso 1.00 d . . . C(188) C 1.086(4) -0.005(3) 0.645(6) 0.080(7) Uiso 1.00 d . . . C(189) C 1.047(2) -0.048(1) 0.248(5) 0.039(7) Uiso 1.00 d . . . #------------------------------------------------------------------------------ _computing_data_collection 'PROCESS-AUTO' _computing_cell_refinement 'PROCESS-AUTO' _computing_data_reduction 'teXsan Ver. 1.10' _computing_structure_solution SIR92 _computing_structure_refinement 'teXsan Ver. 1.10' _computing_publication_material 'teXsan Ver. 1.10' _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 Zn(01) N(005) 1.97(3) . . yes Zn(01) N(7) 2.06(3) . . yes Zn(01) N(8) 2.01(3) . . yes Zn(01) N(9) 2.05(2) . . yes Zn(2) N(10) 2.04(3) . . yes Zn(2) N(11) 2.08(2) . . yes Zn(2) N(12) 2.04(2) . . yes Zn(2) N(13) 2.13(3) . . yes N(005) C(065) 1.41(6) . . yes N(005) C(123) 1.43(5) . . yes N(7) C(032) 1.38(4) . . yes N(7) C(141) 1.58(6) . . yes N(8) C(018) 1.39(4) . . yes N(8) C(097) 1.36(5) . . yes N(9) C(030) 1.50(5) . . yes N(9) C(045) 1.35(5) . . yes N(10) C(023) 1.26(6) . . yes N(10) C(120) 1.33(5) . . yes N(11) C(053) 1.32(5) . . yes N(11) C(075) 1.41(5) . . yes N(12) C(027) 1.31(4) . . yes N(12) C(044) 1.46(5) . . yes N(13) C(010) 1.38(4) . . yes N(13) C(034) 1.42(5) . . yes C(007) C(060) 1.66(9) . . yes C(007) C(088) 1.65(7) . . yes C(010) C(104) 1.49(5) . . yes C(010) C(150) 1.50(4) . . yes C(012) C(035) 1.40(4) . . yes C(012) C(073) 1.17(4) . . yes C(012) C(181) 1.58(5) . . yes C(014) C(053) 1.52(5) . . yes C(014) C(120) 1.38(5) . . yes C(015) C(070) 1.76(6) . . yes C(015) C(130) 1.69(7) . . yes C(016) C(079) 1.43(6) . . yes C(016) C(115) 1.62(6) . . yes C(016) C(116) 1.40(6) . . yes C(017) C(034) 1.43(5) . . yes C(017) C(104) 1.24(5) . . yes C(017) C(107) 1.69(6) . . yes C(018) C(020) 1.47(6) . . yes C(018) C(022) 1.41(4) . . yes C(020) C(072) 1.47(6) . . yes C(020) C(187) 1.52(6) . . yes C(022) C(045) 1.47(5) . . yes C(023) C(054) 1.33(5) . . yes C(023) C(096) 1.64(6) . . yes C(024) C(045) 1.46(5) . . yes C(024) C(088) 1.31(4) . . yes C(024) C(124) 1.54(5) . . yes C(025) C(099) 1.27(6) . . yes C(025) C(160) 1.36(6) . . yes C(025) C(162) 1.58(6) . . yes C(027) C(050) 1.25(5) . . yes C(027) C(144) 1.56(5) . . yes C(028) C(056) 1.63(7) . . yes C(029) C(063) 1.43(5) . . yes C(029) C(093) 1.73(7) . . yes C(029) C(118) 1.41(5) . . yes C(030) C(042) 1.20(6) . . yes C(030) C(088) 1.49(5) . . yes C(031) C(064) 1.42(7) . . yes C(031) C(077) 1.26(7) . . yes C(032) C(138) 1.09(4) . . yes C(032) C(139) 1.52(4) . . yes C(034) C(050) 1.46(6) . . yes C(035) C(080) 1.30(5) . . yes C(035) C(098) 1.40(5) . . yes C(037) C(104) 1.59(6) . . yes C(037) C(125) 1.59(6) . . yes C(038) C(041) 1.63(6) . . yes C(038) C(076) 1.59(6) . . yes C(042) C(123) 1.46(6) . . yes C(044) C(054) 1.47(5) . . yes C(044) C(132) 1.46(5) . . yes C(046) C(121) 1.50(6) . . yes C(046) C(179) 1.00(5) . . yes C(047) C(058) 1.64(6) . . yes C(052) C(065) 1.48(6) . . yes C(052) C(141) 1.19(6) . . yes C(053) C(069) 1.46(4) . . yes C(056) C(132) 1.50(6) . . yes C(058) C(072) 1.73(6) . . yes C(059) C(111) 1.60(5) . . yes C(059) C(165) 1.22(6) . . yes C(063) C(087) 1.39(6) . . yes C(063) C(116) 1.53(7) . . yes C(064) C(081) 1.49(7) . . yes C(064) C(099) 1.45(6) . . yes C(065) C(105) 1.35(7) . . yes C(066) C(131) 1.59(5) . . yes C(066) C(186) 1.83(7) . . yes C(067) C(098) 1.68(6) . . yes C(067) C(121) 1.03(6) . . yes C(068) C(099) 1.62(6) . . yes C(068) C(159) 1.29(5) . . yes C(068) C(161) 1.51(5) . . yes C(069) C(131) 1.13(5) . . yes C(069) C(149) 1.50(4) . . yes C(070) C(159) 1.50(6) . . yes C(070) C(166) 1.35(6) . . yes C(072) C(097) 1.15(5) . . yes C(073) C(173) 1.47(5) . . yes C(075) C(131) 1.61(6) . . yes C(075) C(150) 1.23(5) . . yes C(076) C(096) 1.25(5) . . yes C(076) C(120) 1.49(6) . . yes C(077) C(160) 1.38(6) . . yes C(077) C(164) 1.64(7) . . yes C(079) C(100) 1.72(6) . . yes C(079) C(117) 1.19(6) . . yes C(080) C(117) 1.42(6) . . yes C(080) C(168) 1.55(6) . . yes C(081) C(095) 1.55(9) . . yes C(081) C(129) 1.72(8) . . yes C(082) C(149) 1.63(6) . . yes C(084) C(148) 1.51(5) . . yes C(087) C(122) 1.39(6) . . yes C(087) C(162) 1.44(7) . . yes C(089) C(122) 1.35(5) . . yes C(089) C(160) 1.43(6) . . yes C(089) C(163) 1.48(6) . . yes C(093) C(161) 1.31(6) . . yes C(093) C(166) 1.56(6) . . yes C(095) C(109) 1.28(7) . . yes C(095) C(159) 1.45(7) . . yes C(096) C(148) 1.50(5) . . yes C(097) C(138) 1.62(5) . . yes C(098) C(100) 1.51(6) . . yes C(100) C(179) 1.30(6) . . yes C(103) C(124) 1.45(6) . . yes C(105) C(128) 1.33(6) . . yes C(105) C(157) 1.54(7) . . yes C(107) C(147) 1.55(6) . . yes C(109) C(176) 1.37(6) . . yes C(110) C(163) 1.23(6) . . yes C(110) C(168) 1.79(5) . . yes C(110) C(169) 1.60(7) . . yes C(111) C(164) 1.32(5) . . yes C(111) C(173) 1.41(6) . . yes C(115) C(118) 1.10(6) . . yes C(115) C(179) 1.84(7) . . yes C(116) C(172) 1.45(6) . . yes C(117) C(169) 1.55(7) . . yes C(118) C(189) 1.48(5) . . yes C(122) C(172) 1.32(5) . . yes C(123) C(128) 1.46(7) . . yes C(129) C(176) 1.51(7) . . yes C(130) C(189) 1.74(6) . . yes C(132) C(144) 1.25(5) . . yes C(133) C(134) 1.37(6) . . yes C(133) C(143) 1.46(7) . . yes C(134) C(135) 1.44(6) . . yes C(135) C(136) 1.57(6) . . yes C(136) C(137) 1.36(5) . . yes C(137) C(143) 1.58(6) . . yes C(139) C(140) 1.28(6) . . yes C(139) C(154) 1.59(5) . . yes C(140) C(141) 1.64(6) . . yes C(140) C(142) 1.49(5) . . yes C(142) C(156) 1.62(6) . . yes C(144) C(145) 1.52(6) . . yes C(145) C(146) 1.58(6) . . yes C(152) C(171) 1.53(8) . . yes C(154) C(155) 1.53(6) . . yes C(157) C(185) 1.82(7) . . yes C(161) C(162) 1.45(5) . . yes C(163) C(164) 1.34(6) . . yes C(166) C(189) 1.38(7) . . yes C(168) C(173) 1.23(6) . . yes C(169) C(172) 1.28(7) . . yes C(187) C(188) 1.53(7) . . 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 Zn(01) N(11) 2.67(2) . . ? Zn(01) C(189) 2.98(3) . . ? Zn(01) C(075) 3.19(5) . . ? Zn(01) Zn(2) 3.193(5) . . ? Zn(01) C(053) 3.20(4) . . ? Zn(01) C(166) 3.52(5) . . ? Zn(01) C(130) 3.55(5) . . ? Zn(2) N(9) 2.58(2) . . ? Zn(2) C(045) 3.13(4) . . ? Zn(2) C(030) 3.19(4) . . ? Zn(2) C(059) 3.51(4) . 4_755 ? N(005) C(166) 3.17(5) . . ? N(005) C(014) 3.18(4) . . ? N(005) C(120) 3.34(5) . . ? N(005) C(053) 3.40(5) . . ? N(005) C(189) 3.45(5) . . ? N(005) N(11) 3.50(4) . . ? N(005) N(10) 3.51(5) . . ? N(7) C(130) 3.22(6) . . ? N(7) C(131) 3.34(4) . . ? N(7) C(075) 3.42(6) . . ? N(7) C(069) 3.43(4) . . ? N(7) C(053) 3.45(5) . . ? N(7) N(11) 3.46(4) . . ? N(8) C(150) 3.12(5) . . ? N(8) C(075) 3.23(6) . . ? N(8) C(010) 3.26(5) . . ? N(8) C(189) 3.39(5) . . ? N(8) N(11) 3.47(4) . . ? N(8) C(046) 3.52(6) . . ? N(8) N(13) 3.52(5) . . ? N(9) C(189) 3.29(4) . . ? N(9) C(118) 3.33(5) . . ? N(9) N(12) 3.36(3) . . ? N(9) N(13) 3.46(4) . . ? N(9) N(11) 3.48(3) . . ? N(9) N(10) 3.51(4) . . ? N(10) C(042) 3.07(6) . . ? N(10) C(073) 3.19(5) . 4_755 ? N(10) C(123) 3.29(6) . . ? N(10) C(030) 3.33(5) . . ? N(11) C(059) 3.25(5) . 4_755 ? N(12) C(024) 3.18(4) . . ? N(12) C(045) 3.28(5) . . ? N(12) C(088) 3.30(5) . . ? N(12) C(030) 3.45(5) . . ? N(13) C(022) 3.16(5) . . ? N(13) C(045) 3.27(5) . . ? N(13) C(018) 3.28(5) . . ? N(13) C(129) 3.55(6) . 4_755 ? N(13) C(059) 3.60(5) . 4_755 ? C(007) C(044) 3.58(8) . . ? C(010) C(018) 3.23(5) . . ? C(010) C(165) 3.47(6) . 4_755 ? C(014) C(065) 3.40(7) . . ? C(014) C(073) 3.51(5) . 4_755 ? C(016) C(060) 3.50(7) . 2_755 ? C(017) C(022) 3.54(5) . . ? C(018) C(115) 3.39(6) . . ? C(018) C(118) 3.50(5) . . ? C(020) C(104) 3.50(7) . . ? C(022) C(034) 3.22(6) . . ? C(022) C(115) 3.40(7) . . ? C(022) C(118) 3.40(6) . . ? C(023) C(042) 3.14(7) . . ? C(023) C(181) 3.44(7) . 4_755 ? C(023) C(030) 3.50(6) . . ? C(024) C(027) 3.27(5) . . ? C(027) C(045) 3.57(5) . . ? C(027) C(124) 3.59(5) . . ? C(028) C(155) 3.59(7) . 4_755 ? C(030) C(054) 3.59(5) . . ? C(032) C(131) 3.45(4) . . ? C(034) C(129) 3.49(7) . 4_755 ? C(034) C(045) 3.53(6) . . ? C(041) C(133) 3.41(7) . 3_555 ? C(042) C(054) 3.48(6) . . ? C(042) C(120) 3.57(6) . . ? C(044) C(088) 3.34(6) . . ? C(044) C(181) 3.59(6) . 4_755 ? C(045) C(118) 3.22(6) . . ? C(046) C(097) 3.44(6) . . ? C(047) C(082) 3.55(6) . 2_655 ? C(054) C(181) 3.49(6) . 4_755 ? C(056) C(143) 3.53(7) . 1_655 ? C(059) C(075) 3.39(6) . 4_745 ? C(059) C(150) 3.59(5) . 4_745 ? C(069) C(141) 3.45(6) . . ? C(073) C(120) 3.23(6) . 4_745 ? C(075) C(097) 3.56(6) . . ? C(080) C(143) 3.59(6) . 2_655 ? C(097) C(150) 3.28(5) . . ? C(103) C(171) 3.53(7) . 2_755 ? C(117) C(143) 3.59(7) . 2_655 ? C(120) C(123) 3.23(7) . . ? C(123) C(166) 3.37(7) . . ? C(136) C(188) 3.47(8) . 2_654 ? C(150) C(165) 3.59(5) . 4_755 ? C(156) C(186) 2.99(7) . 2_654 ? #------------------------------------------------------------------------------ #===END