#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/8000002.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_8000002 _publ_section_title ; Nearly Isotropic Two-dimensional Sheets in a Partially Oxidized Co(Pc)(CN)2 Salt (Pc \\db phthalocyaninato) ; _chemical_formula_sum 'C76 H39 Co N11 O4' loop_ _publ_author_name 'Takehiro Asari' 'Manabu Ishikawa' 'Toshio Naito' 'Masaki Matsuda' 'Hiroyuki Tajima' 'Tamotsu Inabe' _journal_name_full 'Chemistry Letters' _journal_year 2005 _journal_volume 34 _journal_page_first 936 _cell_measurement_temperature 296.2 _cell_length_a 10.712(4) _cell_length_b 24.531(9) _cell_length_c 10.555(3) _cell_angle_alpha 100.53(3) _cell_angle_beta 93.30(3) _cell_angle_gamma 95.39(3) _cell_volume 2706.91 _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z loop_ _atom_site_label _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags Co(1) ? 0.38857(4) 0.13148(2) 0.71417(4) 1.00 0.0320(1) Uani d . O(1) ? 0.5775(2) 0.54664(9) 1.3560(2) 1.00 0.0473(7) Uani d . O(2) ? 0.9182(2) 0.44619(9) 1.1337(2) 1.00 0.0466(7) Uani d . O(3) ? -0.2082(3) 0.5059(2) 0.5925(3) 1.00 0.096(1) Uani d . O(4) ? 0.2901(2) 0.49790(9) 0.0943(2) 1.00 0.0487(7) Uani d . N(1) ? 0.4119(2) 0.15718(9) 0.8996(2) 1.00 0.0343(7) Uani d . N(2) ? 0.2254(2) 0.15888(9) 0.7124(2) 1.00 0.0336(7) Uani d . N(3) ? 0.3649(2) 0.10532(9) 0.5296(2) 1.00 0.0333(7) Uani d . N(4) ? 0.5517(2) 0.10413(9) 0.7164(2) 1.00 0.0333(7) Uani d . N(5) ? 0.2128(2) 0.19395(10) 0.9406(2) 1.00 0.0390(7) Uani d . N(6) ? 0.1598(2) 0.13502(10) 0.4829(2) 1.00 0.0399(7) Uani d . N(7) ? 0.5610(2) 0.06599(10) 0.4892(2) 1.00 0.0378(7) Uani d . N(8) ? 0.6212(2) 0.13201(10) 0.9443(2) 1.00 0.0400(7) Uani d . N(9) ? 0.5170(3) 0.2428(1) 0.6677(3) 1.00 0.0519(9) Uani d . N(10) ? 0.2584(3) 0.0207(1) 0.7598(3) 1.00 0.0524(9) Uani d . N(11) ? 0.0560(4) -0.1940(2) 0.8027(4) 1.00 0.103(2) Uani d . C(1) ? 0.5158(3) 0.1532(1) 0.9773(3) 1.00 0.0362(8) Uani d . C(2) ? 0.4966(3) 0.1774(1) 1.1113(3) 1.00 0.0371(9) Uani d . C(3) ? 0.5719(3) 0.1839(1) 1.2250(3) 1.00 0.047(1) Uani d . C(4) ? 0.5235(3) 0.2089(1) 1.3367(3) 1.00 0.053(1) Uani d . C(5) ? 0.4051(3) 0.2270(1) 1.3355(3) 1.00 0.053(1) Uani d . C(6) ? 0.3295(3) 0.2208(1) 1.2217(3) 1.00 0.0466(10) Uani d . C(7) ? 0.3784(3) 0.1956(1) 1.1096(3) 1.00 0.0374(9) Uani d . C(8) ? 0.3258(3) 0.1820(1) 0.9759(3) 1.00 0.0352(8) Uani d . C(9) ? 0.1682(3) 0.1832(1) 0.8180(3) 1.00 0.0355(8) Uani d . C(10) ? 0.0458(3) 0.1978(1) 0.7780(3) 1.00 0.0370(9) Uani d . C(11) ? -0.0471(3) 0.2224(1) 0.8477(3) 1.00 0.0439(10) Uani d . C(12) ? -0.1546(3) 0.2313(1) 0.7790(3) 1.00 0.053(1) Uani d . C(13) ? -0.1687(3) 0.2161(1) 0.6452(3) 1.00 0.055(1) Uani d . C(14) ? -0.0763(3) 0.1913(1) 0.5759(3) 1.00 0.050(1) Uani d . C(15) ? 0.0309(3) 0.1820(1) 0.6445(3) 1.00 0.0381(9) Uani d . C(16) ? 0.1446(3) 0.1568(1) 0.6050(3) 1.00 0.0370(9) Uani d . C(17) ? 0.2630(3) 0.1115(1) 0.4507(3) 1.00 0.0356(8) Uani d . C(18) ? 0.2815(3) 0.0868(1) 0.3172(3) 1.00 0.0348(8) Uani d . C(19) ? 0.2090(3) 0.0825(1) 0.2023(3) 1.00 0.0453(10) Uani d . C(20) ? 0.2553(3) 0.0560(1) 0.0907(3) 1.00 0.049(1) Uani d . C(21) ? 0.3704(3) 0.0348(1) 0.0933(3) 1.00 0.0469(10) Uani d . C(22) ? 0.4446(3) 0.0395(1) 0.2071(3) 1.00 0.0415(9) Uani d . C(23) ? 0.3975(3) 0.0659(1) 0.3193(3) 1.00 0.0343(8) Uani d . C(24) ? 0.4489(3) 0.0789(1) 0.4537(3) 1.00 0.0343(8) Uani d . C(25) ? 0.6077(3) 0.0782(1) 0.6112(3) 1.00 0.0345(8) Uani d . C(26) ? 0.7326(3) 0.0659(1) 0.6507(3) 1.00 0.0345(8) Uani d . C(27) ? 0.8250(3) 0.0408(1) 0.5832(3) 1.00 0.0422(9) Uani d . C(28) ? 0.9361(3) 0.0367(1) 0.6524(3) 1.00 0.049(1) Uani d . C(29) ? 0.9554(3) 0.0570(1) 0.7839(3) 1.00 0.049(1) Uani d . C(30) ? 0.8624(3) 0.0820(1) 0.8515(3) 1.00 0.0455(10) Uani d . C(31) ? 0.7508(3) 0.0860(1) 0.7832(3) 1.00 0.0355(8) Uani d . C(32) ? 0.6358(3) 0.1094(1) 0.8220(3) 1.00 0.0369(9) Uani d . C(33) ? 0.4676(3) 0.2021(1) 0.6867(3) 1.00 0.0355(9) Uani d . C(34) ? 0.3091(3) 0.0611(1) 0.7411(3) 1.00 0.0352(9) Uani d . C(35) ? 0.7837(3) 0.5733(1) 1.2855(3) 1.00 0.0376(9) Uani d . C(36) ? 0.6727(3) 0.5874(1) 1.3434(3) 1.00 0.0415(9) Uani d . C(37) ? 0.6565(3) 0.6423(1) 1.3872(3) 1.00 0.052(1) Uani d . C(38) ? 0.7519(4) 0.6835(1) 1.3743(3) 1.00 0.058(1) Uani d . C(39) ? 0.8609(3) 0.6712(1) 1.3206(3) 1.00 0.055(1) Uani d . C(40) ? 0.8796(3) 0.6151(1) 1.2734(3) 1.00 0.0429(9) Uani d . C(41) ? 0.9880(3) 0.5976(1) 1.2126(3) 1.00 0.049(1) Uani d . C(42) ? 1.0001(3) 0.5425(1) 1.1666(3) 1.00 0.0463(10) Uani d . C(43) ? 0.9039(3) 0.5018(1) 1.1803(3) 1.00 0.0390(9) Uani d . C(44) ? 0.7978(3) 0.5168(1) 1.2381(3) 1.00 0.0359(8) Uani d . C(45) ? 0.6983(3) 0.4758(1) 1.2530(3) 1.00 0.0360(8) Uani d . C(46) ? 0.7122(3) 0.4194(1) 1.2058(3) 1.00 0.0376(9) Uani d . C(47) ? 0.8229(3) 0.4055(1) 1.1459(3) 1.00 0.0415(9) Uani d . C(48) ? 0.8380(3) 0.3509(1) 1.0989(3) 1.00 0.052(1) Uani d . C(49) ? 0.7421(4) 0.3094(1) 1.1115(3) 1.00 0.059(1) Uani d . C(50) ? 0.6336(3) 0.3216(1) 1.1678(3) 1.00 0.056(1) Uani d . C(51) ? 0.6162(3) 0.3778(1) 1.2178(3) 1.00 0.0439(10) Uani d . C(52) ? 0.5086(3) 0.3953(1) 1.2803(3) 1.00 0.049(1) Uani d . C(53) ? 0.4966(3) 0.4502(1) 1.3261(3) 1.00 0.0467(10) Uani d . C(54) ? 0.5921(3) 0.4910(1) 1.3115(3) 1.00 0.0390(9) Uani d . C(55) ? 0.1263(4) 0.3977(3) 0.3747(4) 1.00 0.087(2) Uani d . C(56) ? 0.0373(5) 0.3553(3) 0.3832(4) 1.00 0.113(2) Uani d . C(57) ? -0.0808(4) 0.3740(2) 0.4465(4) 1.00 0.064(1) Uani d . C(58) ? -0.1660(6) 0.3334(2) 0.4586(5) 1.00 0.112(2) Uani d . C(59) ? -0.2734(5) 0.3549(3) 0.5205(5) 1.00 0.117(2) Uani d . C(60) ? -0.2866(5) 0.4112(3) 0.5637(4) 1.00 0.101(2) Uani d . C(61) ? -0.1969(5) 0.4486(3) 0.5481(4) 1.00 0.088(2) Uani d . C(62) ? -0.0809(5) 0.4300(2) 0.4859(4) 1.00 0.080(2) Uani d . C(63) ? -0.1178(5) 0.5454(3) 0.5821(4) 1.00 0.087(2) Uani d . C(64) ? -0.0020(5) 0.5277(2) 0.5210(4) 1.00 0.072(1) Uani d . C(65) ? 0.3806(3) 0.5398(1) 0.0830(3) 1.00 0.0420(9) Uani d . C(66) ? 0.3611(3) 0.5951(1) 0.1313(3) 1.00 0.050(1) Uani d . C(67) ? 0.4512(3) 0.6368(1) 0.1208(3) 1.00 0.054(1) Uani d . C(68) ? 0.5642(3) 0.6268(1) 0.0608(3) 1.00 0.0457(10) Uani d . C(69) ? 0.6574(4) 0.6679(1) 0.0451(3) 1.00 0.060(1) Uani d . C(70) ? 0.7639(4) 0.6537(2) -0.0155(4) 1.00 0.065(1) Uani d . C(71) ? 0.7823(3) 0.5983(2) -0.0617(3) 1.00 0.055(1) Uani d . C(72) ? 0.6910(3) 0.5572(1) -0.0472(3) 1.00 0.0445(10) Uani d . C(73) ? 0.5817(3) 0.5705(1) 0.0125(3) 1.00 0.0394(9) Uani d . C(74) ? 0.4892(3) 0.5278(1) 0.0245(3) 1.00 0.0360(8) Uani d . C(75) ? 0.0957(4) -0.1512(2) 0.7856(4) 1.00 0.065(1) Uani d . C(76) ? 0.1445(4) -0.0988(2) 0.7657(5) 1.00 0.104(2) Uani d . H(1) ? 0.6535 0.1716 1.2259 1.00 0.0576 Uiso calc . H(2) ? 0.5725 0.2134 1.4170 1.00 0.0638 Uiso calc . H(3) ? 0.3751 0.2442 1.4144 1.00 0.0662 Uiso calc . H(4) ? 0.2475 0.2329 1.2202 1.00 0.0570 Uiso calc . H(5) ? -0.0368 0.2327 0.9395 1.00 0.0538 Uiso calc . H(6) ? -0.2198 0.2479 0.8241 1.00 0.0648 Uiso calc . H(7) ? -0.2432 0.2229 0.5997 1.00 0.0666 Uiso calc . H(8) ? -0.0866 0.1808 0.4844 1.00 0.0606 Uiso calc . H(9) ? 0.1301 0.0973 0.2007 1.00 0.0555 Uiso calc . H(10) ? 0.2075 0.0523 0.0102 1.00 0.0594 Uiso calc . H(11) ? 0.3993 0.0167 0.0148 1.00 0.0578 Uiso calc . H(12) ? 0.5245 0.0253 0.2084 1.00 0.0504 Uiso calc . H(13) ? 0.8126 0.0268 0.4927 1.00 0.0514 Uiso calc . H(14) ? 1.0017 0.0197 0.6083 1.00 0.0597 Uiso calc . H(15) ? 1.0332 0.0535 0.8287 1.00 0.0594 Uiso calc . H(16) ? 0.8749 0.0960 0.9422 1.00 0.0560 Uiso calc . H(17) ? 0.0954 -0.0885 0.6987 1.00 0.1237 Uiso calc . H(18) ? 0.2289 -0.1002 0.7443 1.00 0.1237 Uiso calc . H(19) ? 0.1421 -0.0722 0.8438 1.00 0.1237 Uiso calc . H(20) ? 0.5816 0.6521 1.4248 1.00 0.0630 Uiso calc . H(21) ? 0.7391 0.7215 1.4039 1.00 0.0709 Uiso calc . H(22) ? 0.9247 0.7003 1.3146 1.00 0.0662 Uiso calc . H(23) ? 1.0533 0.6251 1.2017 1.00 0.0603 Uiso calc . H(24) ? 1.0729 0.5319 1.1258 1.00 0.0562 Uiso calc . H(25) ? 0.9125 0.3413 1.0596 1.00 0.0620 Uiso calc . H(26) ? 0.7541 0.2716 1.0797 1.00 0.0722 Uiso calc . H(27) ? 0.5700 0.2926 1.1739 1.00 0.0672 Uiso calc . H(28) ? 0.4434 0.3679 1.2921 1.00 0.0595 Uiso calc . H(29) ? 0.4241 0.4607 1.3676 1.00 0.0569 Uiso calc . H(30) ? 0.2029 0.3882 0.3361 1.00 0.0925 Uiso calc . H(31) ? 0.0498 0.3172 0.3521 1.00 0.1354 Uiso calc . H(32) ? -0.1645 0.2945 0.4306 1.00 0.1363 Uiso calc . H(33) ? -0.3404 0.3283 0.5349 1.00 0.1376 Uiso calc . H(34) ? -0.3590 0.4218 0.6024 1.00 0.1204 Uiso calc . H(35) ? 0.2860 0.6036 0.1700 1.00 0.0600 Uiso calc . H(36) ? 0.4372 0.6742 0.1554 1.00 0.0659 Uiso calc . H(37) ? 0.6486 0.7062 0.0787 1.00 0.0740 Uiso calc . H(38) ? 0.8261 0.6822 -0.0277 1.00 0.0795 Uiso calc . H(39) ? 0.8561 0.5892 -0.1018 1.00 0.0667 Uiso 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_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Co(1) 0.0325(2) 0.0362(2) 0.0264(2) -0.0001(2) 0.0034(2) 0.0109(2) O(1) 0.042(1) 0.052(1) 0.048(1) 0.002(1) 0.013(1) 0.019(1) O(2) 0.042(1) 0.047(1) 0.051(1) 0.003(1) 0.014(1) 0.016(1) O(3) 0.062(2) 0.176(4) 0.060(2) 0.026(2) 0.017(2) 0.046(2) O(4) 0.040(1) 0.058(2) 0.049(1) 0.006(1) 0.011(1) 0.016(1) N(1) 0.037(1) 0.038(1) 0.027(1) -0.001(1) 0.003(1) 0.009(1) N(2) 0.032(1) 0.037(1) 0.031(1) 0.001(1) 0.005(1) 0.011(1) N(3) 0.035(1) 0.039(1) 0.024(1) -0.001(1) 0.002(1) 0.011(1) N(4) 0.030(1) 0.042(1) 0.028(1) 0.001(1) 0.003(1) 0.012(1) N(5) 0.039(1) 0.045(2) 0.033(1) 0.000(1) 0.006(1) 0.012(1) N(6) 0.039(1) 0.048(2) 0.033(1) 0.001(1) 0.004(1) 0.016(1) N(7) 0.038(1) 0.043(2) 0.030(1) -0.002(1) 0.003(1) 0.014(1) N(8) 0.041(1) 0.047(2) 0.031(1) 0.000(1) 0.003(1) 0.013(1) N(9) 0.057(2) 0.047(2) 0.049(2) 0.002(1) 0.010(1) 0.006(1) N(10) 0.055(2) 0.048(2) 0.053(2) 0.006(1) 0.008(1) 0.005(1) N(11) 0.109(3) 0.097(3) 0.111(3) 0.032(3) 0.015(3) 0.016(3) C(1) 0.040(2) 0.038(2) 0.029(2) 0.001(1) 0.002(1) 0.008(1) C(2) 0.045(2) 0.036(2) 0.028(2) -0.001(1) 0.006(1) 0.005(1) C(3) 0.052(2) 0.054(2) 0.034(2) 0.002(2) 0.001(2) 0.012(2) C(4) 0.069(2) 0.056(2) 0.029(2) -0.001(2) -0.003(2) 0.005(2) C(5) 0.071(3) 0.056(2) 0.030(2) -0.005(2) 0.014(2) 0.007(2) C(6) 0.048(2) 0.051(2) 0.039(2) -0.001(2) 0.011(2) 0.011(2) C(7) 0.045(2) 0.038(2) 0.027(2) 0.000(1) 0.006(1) 0.006(1) C(8) 0.038(2) 0.035(2) 0.031(2) 0.000(1) 0.008(1) 0.007(1) C(9) 0.036(2) 0.034(2) 0.037(2) 0.002(1) 0.008(1) 0.009(1) C(10) 0.034(2) 0.036(2) 0.041(2) 0.004(1) 0.006(1) 0.009(1) C(11) 0.041(2) 0.048(2) 0.044(2) 0.004(2) 0.011(2) 0.013(2) C(12) 0.042(2) 0.058(2) 0.062(2) 0.007(2) 0.017(2) 0.021(2) C(13) 0.038(2) 0.069(2) 0.059(2) 0.009(2) 0.000(2) 0.022(2) C(14) 0.042(2) 0.061(2) 0.045(2) 0.002(2) 0.000(2) 0.017(2) C(15) 0.036(2) 0.037(2) 0.042(2) 0.003(1) 0.007(1) 0.012(1) C(16) 0.035(2) 0.039(2) 0.037(2) 0.003(1) 0.003(1) 0.010(1) C(17) 0.037(2) 0.038(2) 0.030(2) 0.003(1) 0.004(1) 0.008(1) C(18) 0.036(2) 0.038(2) 0.030(2) 0.002(1) 0.004(1) 0.006(1) C(19) 0.041(2) 0.055(2) 0.038(2) 0.004(2) -0.001(1) 0.013(2) C(20) 0.054(2) 0.063(2) 0.027(2) 0.000(2) -0.004(2) 0.010(2) C(21) 0.055(2) 0.055(2) 0.028(2) -0.005(1) 0.005(2) 0.012(2) C(22) 0.044(2) 0.044(2) 0.036(2) 0.000(1) 0.005(1) 0.014(1) C(23) 0.039(2) 0.034(2) 0.029(2) 0.002(1) 0.001(1) 0.007(1) C(24) 0.037(2) 0.036(2) 0.028(2) 0.000(1) 0.004(1) 0.009(1) C(25) 0.034(2) 0.036(2) 0.033(2) 0.001(1) 0.005(1) 0.010(1) C(26) 0.033(2) 0.036(2) 0.033(2) 0.003(1) 0.002(1) 0.009(1) C(27) 0.043(2) 0.048(2) 0.035(2) -0.002(1) 0.005(1) 0.013(2) C(28) 0.041(2) 0.057(2) 0.049(2) 0.000(2) 0.009(2) 0.021(2) C(29) 0.036(2) 0.062(2) 0.049(2) 0.005(2) -0.003(2) 0.015(2) C(30) 0.041(2) 0.059(2) 0.035(2) 0.002(2) 0.000(1) 0.013(2) C(31) 0.033(2) 0.039(2) 0.035(2) 0.003(1) 0.004(1) 0.010(1) C(32) 0.037(2) 0.040(2) 0.032(2) 0.002(1) 0.002(1) 0.008(1) C(33) 0.036(2) 0.041(2) 0.030(2) 0.002(1) 0.005(1) 0.012(1) C(34) 0.035(2) 0.042(2) 0.028(2) -0.001(1) 0.004(1) 0.013(1) C(35) 0.041(2) 0.045(2) 0.029(2) 0.006(1) 0.002(1) 0.016(1) C(36) 0.043(2) 0.048(2) 0.034(2) 0.004(1) 0.004(1) 0.015(2) C(37) 0.058(2) 0.053(2) 0.047(2) 0.002(2) 0.010(2) 0.026(2) C(38) 0.076(3) 0.045(2) 0.055(2) 0.001(2) 0.009(2) 0.022(2) C(39) 0.068(2) 0.045(2) 0.052(2) 0.008(2) 0.003(2) 0.012(2) C(40) 0.049(2) 0.047(2) 0.035(2) 0.008(1) 0.003(1) 0.013(2) C(41) 0.045(2) 0.054(2) 0.049(2) 0.012(2) 0.007(2) 0.005(2) C(42) 0.036(2) 0.060(2) 0.044(2) 0.008(2) 0.011(1) 0.013(2) C(43) 0.040(2) 0.046(2) 0.033(2) 0.005(1) 0.006(1) 0.015(1) C(44) 0.036(2) 0.044(2) 0.029(2) 0.005(1) 0.002(1) 0.011(1) C(45) 0.036(2) 0.044(2) 0.029(2) 0.006(1) 0.003(1) 0.012(1) C(46) 0.039(2) 0.045(2) 0.029(2) 0.007(1) 0.001(1) 0.011(1) C(47) 0.045(2) 0.047(2) 0.034(2) 0.006(1) 0.003(1) 0.014(2) C(48) 0.057(2) 0.050(2) 0.048(2) 0.003(2) 0.008(2) 0.019(2) C(49) 0.078(3) 0.044(2) 0.056(2) 0.004(2) 0.004(2) 0.018(2) C(50) 0.068(2) 0.045(2) 0.054(2) 0.010(2) 0.002(2) 0.003(2) C(51) 0.049(2) 0.048(2) 0.036(2) 0.009(1) 0.000(1) 0.009(2) C(52) 0.043(2) 0.058(2) 0.046(2) 0.013(2) 0.004(2) 0.002(2) C(53) 0.036(2) 0.062(2) 0.043(2) 0.010(2) 0.007(1) 0.011(2) C(54) 0.038(2) 0.046(2) 0.033(2) 0.004(1) 0.002(1) 0.012(1) C(55) 0.059(3) 0.169(6) 0.044(2) 0.030(3) 0.007(2) 0.043(3) C(56) 0.078(3) 0.227(7) 0.048(3) 0.042(3) 0.004(3) 0.051(4) C(57) 0.071(3) 0.074(3) 0.047(2) 0.020(2) -0.011(2) 0.007(2) C(58) 0.154(5) 0.095(4) 0.083(4) 0.025(3) -0.042(4) 0.005(4) C(59) 0.099(4) 0.186(6) 0.075(3) 0.010(4) 0.009(3) 0.081(4) C(60) 0.081(4) 0.172(6) 0.059(3) 0.020(3) 0.009(3) 0.056(4) C(61) 0.072(3) 0.163(6) 0.039(2) 0.017(3) 0.008(2) 0.063(4) C(62) 0.100(4) 0.096(4) 0.045(2) 0.025(2) -0.021(2) 0.012(3) C(63) 0.073(3) 0.155(5) 0.042(3) 0.029(3) 0.004(2) 0.035(4) C(64) 0.088(3) 0.088(3) 0.041(2) 0.019(2) -0.014(2) 0.017(3) C(65) 0.043(2) 0.051(2) 0.033(2) 0.005(1) 0.003(1) 0.017(2) C(66) 0.049(2) 0.060(2) 0.042(2) -0.001(2) 0.006(2) 0.027(2) C(67) 0.068(2) 0.049(2) 0.044(2) -0.002(2) -0.003(2) 0.024(2) C(68) 0.056(2) 0.042(2) 0.038(2) 0.003(1) -0.006(2) 0.009(2) C(69) 0.073(3) 0.049(2) 0.056(2) 0.005(2) -0.008(2) 0.005(2) C(70) 0.069(3) 0.062(3) 0.062(3) 0.016(2) -0.010(2) -0.010(2) C(71) 0.044(2) 0.075(3) 0.049(2) 0.016(2) 0.004(2) 0.002(2) C(72) 0.044(2) 0.054(2) 0.035(2) 0.007(2) -0.001(1) 0.012(2) C(73) 0.043(2) 0.046(2) 0.030(2) 0.006(1) -0.001(1) 0.011(1) C(74) 0.038(2) 0.042(2) 0.029(2) 0.006(1) 0.001(1) 0.014(1) C(75) 0.060(3) 0.077(3) 0.059(3) 0.011(2) 0.006(2) 0.017(2) C(76) 0.106(4) 0.082(4) 0.125(4) 0.016(3) 0.027(3) 0.014(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance Co(1) N(1) 1.938(2) Co(1) N(2) 1.931(2) Co(1) N(3) 1.930(2) Co(1) N(4) 1.930(2) Co(1) C(33) 1.934(3) Co(1) C(34) 1.928(3) O(1) C(36) 1.390(3) O(1) C(54) 1.388(3) O(2) C(43) 1.390(3) O(2) C(47) 1.388(3) O(3) C(61) 1.418(6) O(3) C(63) 1.329(5) O(4) C(65) 1.371(4) O(4) C(72) 1.390(3) N(1) C(1) 1.367(3) N(1) C(8) 1.371(3) N(2) C(9) 1.369(3) N(2) C(16) 1.376(3) N(3) C(17) 1.371(3) N(3) C(24) 1.370(3) N(4) C(25) 1.374(3) N(4) C(32) 1.372(3) N(5) C(8) 1.321(3) N(5) C(9) 1.324(3) N(6) C(16) 1.327(3) N(6) C(17) 1.327(3) N(7) C(24) 1.321(3) N(7) C(25) 1.325(3) N(8) C(1) 1.325(3) N(8) C(32) 1.333(3) N(9) C(33) 1.141(3) N(10) C(34) 1.140(3) N(11) C(75) 1.143(5) C(1) C(2) 1.464(4) C(2) C(3) 1.382(4) C(2) C(7) 1.382(4) C(3) C(4) 1.380(4) C(4) C(5) 1.382(4) C(5) C(6) 1.386(4) C(6) C(7) 1.386(4) C(7) C(8) 1.456(4) C(9) C(10) 1.451(4) C(10) C(11) 1.390(4) C(10) C(15) 1.388(4) C(11) C(12) 1.381(4) C(12) C(13) 1.389(4) C(13) C(14) 1.385(4) C(14) C(15) 1.382(4) C(15) C(16) 1.465(4) C(17) C(18) 1.461(4) C(18) C(19) 1.383(4) C(18) C(23) 1.388(4) C(19) C(20) 1.381(4) C(20) C(21) 1.383(4) C(21) C(22) 1.381(4) C(22) C(23) 1.388(4) C(23) C(24) 1.460(4) C(25) C(26) 1.453(4) C(26) C(27) 1.379(4) C(26) C(31) 1.391(4) C(27) C(28) 1.382(4) C(28) C(29) 1.384(4) C(29) C(30) 1.384(4) C(30) C(31) 1.381(4) C(31) C(32) 1.456(4) C(35) C(36) 1.412(4) C(35) C(40) 1.410(4) C(35) C(44) 1.410(4) C(36) C(37) 1.372(4) C(37) C(38) 1.398(4) C(38) C(39) 1.363(4) C(39) C(40) 1.413(4) C(40) C(41) 1.421(4) C(41) C(42) 1.372(4) C(42) C(43) 1.398(4) C(43) C(44) 1.369(4) C(44) C(45) 1.431(4) C(45) C(46) 1.407(4) C(45) C(54) 1.374(4) C(46) C(47) 1.416(4) C(46) C(51) 1.408(4) C(47) C(48) 1.370(4) C(48) C(49) 1.406(4) C(49) C(50) 1.369(4) C(50) C(51) 1.415(4) C(51) C(52) 1.424(4) C(52) C(53) 1.366(4) C(53) C(54) 1.397(4) C(55) C(56) 1.363(7) C(55) C(63) 1.400(6) C(56) C(57) 1.534(6) C(57) C(58) 1.316(6) C(57) C(62) 1.359(5) C(58) C(59) 1.450(7) C(59) C(60) 1.396(7) C(60) C(61) 1.303(7) C(61) C(62) 1.509(6) C(62) C(64) 1.316(6) C(63) C(64) 1.495(6) C(64) C(64) 1.357(8) C(65) C(66) 1.400(4) C(65) C(74) 1.380(4) C(66) C(67) 1.363(4) C(67) C(68) 1.419(4) C(68) C(69) 1.390(4) C(68) C(73) 1.416(4) C(69) C(70) 1.382(5) C(70) C(71) 1.392(5) C(71) C(72) 1.373(4) C(72) C(73) 1.398(4) C(73) C(74) 1.401(4) C(74) C(74) 1.412(5) C(75) C(76) 1.399(5)