#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011593.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_2011593 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1425 _journal_page_last 1426 _publ_section_title ; Bis{2,6-bis[3-(2,4,6-trimethylphenyl)pyrazol-1-yl-N^2^]pyridine-N}zinc(II) diperchlorate bis(nitromethane) solvate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Malcolm A. Halcrow' 'Colin A. Kilner' 'Mark Thornton-Pett' _chemical_formula_moiety 'C58 H58 N10 Zn 2+ , 2Cl O4 - , 2C H3 N O2' _chemical_formula_sum 'C60 H64 Cl2 N12 O12 Zn' _chemical_formula_iupac '[Zn (C29 H29 N5)2] (Cl O4)2 , 2C H3 N O2' _chemical_formula_weight 1281.50 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 11.9913(2) _cell_length_b 19.8605(3) _cell_length_c 25.1833(3) _cell_angle_alpha 90.00 _cell_angle_beta 100.0240(9) _cell_angle_gamma 90.00 _cell_volume 5905.93(15) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _exptl_crystal_density_diffrn 1.441 _diffrn_ambient_temperature 150(2) loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Zn1 .25188(2) .135096(14) .221358(10) .02305(9) Uani d . 1 . . Zn N2 .23192(16) .10188(10) .29666(8) .0241(4) Uani d . 1 . . N C3 .2317(2) .14607(12) .33649(9) .0248(5) Uani d . 1 . . C C4 .2117(2) .12758(14) .38686(10) .0324(6) Uani d . 1 . . C H4 .2107 .1592 .4139 .039 Uiso d R 1 . . H C5 .1919(2) .05971(14) .39458(10) .0356(6) Uani d . 1 . . C H5 .1803 .0452 .4281 .043 Uiso d R 1 . . H C6 .1930(2) .01284(13) .35415(10) .0312(6) Uani d . 1 . . C H6 .1804 -.0327 .3597 .037 Uiso d R 1 . . H C7 .2130(2) .03688(13) .30523(9) .0265(5) Uani d . 1 . . C N8 .25111(17) .21324(10) .32173(8) .0265(4) Uani d . 1 . . N N9 .25170(16) .22712(10) .26826(7) .0237(4) Uani d . 1 . . N C10 .2573(2) .29429(12) .26476(10) .0267(5) Uani d . 1 . . C C11 .2618(3) .32293(14) .31634(11) .0385(7) Uani d . 1 . . C H11 .2678 .3688 .3242 .046 Uiso d R 1 . . H C12 .2560(2) .27083(13) .35087(10) .0355(6) Uani d . 1 . . C H12 .2542 .2752 .3872 .043 Uiso d R 1 . . H C13 .2521(2) .32558(12) .21062(10) .0281(5) Uani d . 1 . . C C14 .3500(2) .32899(12) .18694(10) .0300(6) Uani d . 1 . . C C15 .3408(2) .35056(13) .13390(11) .0346(6) Uani d . 1 . . C H15 .4064 .3538 .1194 .041 Uiso d R 1 . . H C16 .2367(2) .36844(14) .10340(11) .0369(6) Uani d . 1 . . C C17 .1428(2) .36878(14) .12845(11) .0360(6) Uani d . 1 . . C H17 .0743 .3814 .1080 .043 Uiso d R 1 . . H C18 .1483(2) .34901(13) .18202(11) .0313(6) Uani d . 1 . . C C19 .4644(2) .31224(14) .21895(11) .0376(6) Uani d . 1 . . C H19A .4617 .2677 .2354 .056 Uiso calc R 1 . . H H19B .4853 .3461 .2473 .056 Uiso calc R 1 . . H H19C .5207 .3120 .1950 .056 Uiso calc R 1 . . H C20 .2273(3) .39009(18) .04545(12) .0511(8) Uani d . 1 . . C H20A .2088 .3510 .0218 .077 Uiso calc R 1 . . H H20B .2996 .4094 .0398 .077 Uiso calc R 1 . . H H20C .1675 .4240 .0371 .077 Uiso calc R 1 . . H C21 .0427(2) .35688(15) .20654(12) .0398(7) Uani d . 1 . . C H21A .0614 .3496 .2456 .060 Uiso calc R 1 . . H H21B -.0139 .3237 .1906 .060 Uiso calc R 1 . . H H21C .0121 .4024 .1994 .060 Uiso calc R 1 . . H N22 .21654(17) -.00361(10) .25928(8) .0261(4) Uani d . 1 . . N N23 .23673(16) .02669(10) .21282(8) .0251(4) Uani d . 1 . . N C24 .2401(2) -.02316(13) .17746(10) .0279(5) Uani d . 1 . . C C25 .2221(2) -.08545(14) .20130(11) .0365(6) Uani d . 1 . . C H25 .2177 -.1273 .1845 .044 Uiso d R 1 . . H C26 .2082(2) -.07178(13) .25287(11) .0331(6) Uani d . 1 . . C H26 .1949 -.1031 .2784 .040 Uiso d R 1 . . H C27 .2586(2) -.00694(12) .12194(10) .0278(5) Uani d . 1 . . C C28 .1660(2) .01270(13) .08261(10) .0311(6) Uani d . 1 . . C C29 .1844(2) .03229(14) .03216(10) .0345(6) Uani d . 1 . . C H29 .1232 .0448 .0064 .041 Uiso d R 1 . . H C30 .2921(2) .03306(14) .01853(10) .0337(6) Uani d . 1 . . C C31 .3820(2) .01139(14) .05731(10) .0346(6) Uani d . 1 . . C H31 .4542 .0105 .0490 .042 Uiso d R 1 . . H C32 .3680(2) -.00917(13) .10885(10) .0319(6) Uani d . 1 . . C C33 .0474(2) .01174(15) .09475(11) .0380(6) Uani d . 1 . . C H33A .0471 .0319 .1302 .057 Uiso calc R 1 . . H H33B .0206 -.0349 .0947 .057 Uiso calc R 1 . . H H33C -.0027 .0376 .0672 .057 Uiso calc R 1 . . H C34 .3091(3) .05579(16) -.03660(11) .0449(7) Uani d . 1 . . C H34A .3202 .0164 -.0585 .067 Uiso calc R 1 . . H H34B .3759 .0849 -.0331 .067 Uiso calc R 1 . . H H34C .2422 .0808 -.0540 .067 Uiso calc R 1 . . H C35 .4696(2) -.03141(16) .14910(11) .0430(7) Uani d . 1 . . C H35A .5277 .0037 .1528 .065 Uiso calc R 1 . . H H35B .5001 -.0731 .1365 .065 Uiso calc R 1 . . H H35C .4469 -.0393 .1841 .065 Uiso calc R 1 . . H N36 .27249(16) .16691(10) .14625(8) .0241(4) Uani d . 1 . . N C37 .3748(2) .17057(12) .13305(9) .0258(5) Uani d . 1 . . C C38 .3939(2) .19174(13) .08331(10) .0305(6) Uani d . 1 . . C H38 .4657 .1922 .0745 .037 Uiso d R 1 . . H C39 .2992(2) .21033(14) .04640(10) .0322(6) Uani d . 1 . . C H39 .3074 .2239 .0122 .039 Uiso d R 1 . . H C40 .1916(2) .20829(13) .05927(10) .0298(6) Uani d . 1 . . C H40 .1284 .2213 .0350 .036 Uiso d R 1 . . H C41 .1825(2) .18510(12) .10997(9) .0243(5) Uani d . 1 . . C N42 .46307(16) .15183(11) .17565(8) .0272(5) Uani d . 1 . . N N43 .43613(16) .13750(10) .22510(8) .0262(4) Uani d . 1 . . N C44 .5351(2) .13201(12) .25860(10) .0276(5) Uani d . 1 . . C C45 .6248(2) .14277(15) .23018(11) .0370(6) Uani d . 1 . . C H45 .7018 .1413 .2431 .044 Uiso d R 1 . . H C46 .5766(2) .15579(15) .17853(11) .0355(6) Uani d . 1 . . C H46 .6122 .1652 .1496 .043 Uiso d R 1 . . H C47 .5358(2) .12010(13) .31711(10) .0300(6) Uani d . 1 . . C C48 .5084(2) .05632(14) .33536(10) .0321(6) Uani d . 1 . . C C49 .4966(2) .04885(16) .38919(11) .0391(7) Uani d . 1 . . C H49 .4760 .0070 .4011 .047 Uiso d R 1 . . H C50 .5124(2) .10200(18) .42526(11) .0455(8) Uani d . 1 . . C C51 .5473(3) .16296(18) .40722(12) .0476(8) Uani d . 1 . . C H51 .5649 .1985 .4312 .057 Uiso d R 1 . . H C52 .5615(2) .17350(14) .35396(11) .0383(7) Uani d . 1 . . C C53 .4957(2) -.00390(14) .29854(11) .0381(6) Uani d . 1 . . C H53A .5666 -.0114 .2851 .057 Uiso calc R 1 . . H H53B .4343 .0042 .2681 .057 Uiso calc R 1 . . H H53C .4779 -.0437 .3185 .057 Uiso calc R 1 . . H C54 .4938(3) .0939(2) .48266(13) .0717(12) Uani d . 1 . . C H54A .4126 .0895 .4831 .108 Uiso calc R 1 . . H H54B .5235 .1335 .5037 .108 Uiso calc R 1 . . H H54C .5333 .0535 .4984 .108 Uiso calc R 1 . . H C55 .6033(3) .24092(16) .33919(13) .0570(9) Uani d . 1 . . C H55A .6170 .2396 .3020 .086 Uiso calc R 1 . . H H55B .6739 .2519 .3635 .086 Uiso calc R 1 . . H H55C .5462 .2753 .3424 .086 Uiso calc R 1 . . H N56 .07836(16) .17746(10) .12830(7) .0253(4) Uani d . 1 . . N N57 .07650(16) .15035(10) .17828(7) .0230(4) Uani d . 1 . . N C58 -.0332(2) .14385(12) .18158(10) .0258(5) Uani d . 1 . . C C59 -.1009(2) .16743(14) .13377(10) .0315(6) Uani d . 1 . . C H59 -.1792 .1693 .1262 .038 Uiso d R 1 . . H C60 -.0284(2) .18787(14) .10107(10) .0321(6) Uani d . 1 . . C H60 -.0477 .2060 .0669 .039 Uiso d R 1 . . H C61 -.0707(2) .11603(13) .23065(10) .0267(5) Uani d . 1 . . C C62 -.0634(2) .15634(13) .27712(10) .0281(5) Uani d . 1 . . C C63 -.0994(2) .13056(14) .32232(10) .0319(6) Uani d . 1 . . C H63 -.0927 .1577 .3538 .038 Uiso calc R 1 . . H C64 -.1448(2) .06649(14) .32325(10) .0320(6) Uani d . 1 . . C C65 -.1555(2) .02854(14) .27646(11) .0359(6) Uani d . 1 . . C H65 -.1839 -.0152 .2761 .043 Uiso d R 1 . . H C66 -.1197(2) .05181(14) .22986(11) .0329(6) Uani d . 1 . . C C67 -.0279(2) .22861(14) .27643(11) .0385(6) Uani d . 1 . . C H67A -.0929 .2562 .2603 .058 Uiso calc R 1 . . H H67B .0326 .2331 .2551 .058 Uiso calc R 1 . . H H67C -.0004 .2438 .3134 .058 Uiso calc R 1 . . H C68 -.1852(3) .04075(16) .37298(11) .0438(7) Uani d . 1 . . C H68A -.2351 .0743 .3852 .066 Uiso calc R 1 . . H H68B -.1199 .0327 .4015 .066 Uiso calc R 1 . . H H68C -.2269 -.0014 .3645 .066 Uiso calc R 1 . . H C69 -.1427(3) .00802(17) .18013(13) .0569(9) Uani d . 1 . . C H69A -.0875 -.0288 .1836 .085 Uiso calc R 1 . . H H69B -.1362 .0351 .1483 .085 Uiso calc R 1 . . H H69C -.2194 -.0107 .1763 .085 Uiso calc R 1 . . H Cl70 -.00754(5) .19456(3) -.07600(2) .03230(15) Uani d . 1 . . Cl O71 -.01943(17) .15782(11) -.02791(7) .0448(5) Uani d . 1 . . O O72 -.11652(17) .21764(13) -.10213(9) .0556(6) Uani d . 1 . . O O73 .06568(18) .25182(11) -.06190(8) .0483(5) Uani d . 1 . . O O74 .0402(2) .15169(11) -.11171(9) .0561(6) Uani d . 1 . . O Cl75 -.29084(6) .31741(3) .11716(3) .03563(16) Uani d . 1 . . Cl O76 -.2692(2) .28740(12) .17002(9) .0567(6) Uani d . 1 . . O O77 -.37365(19) .36966(12) .11554(9) .0563(6) Uani d . 1 . . O O78 -.3295(2) .26673(12) .07827(10) .0671(7) Uani d . 1 . . O O79 -.18724(17) .34644(12) .10737(9) .0548(6) Uani d . 1 . . O C80 -.1349(4) .34720(19) -.00958(16) .0790(13) Uani d . 1 . . C H80A -.2005 .3358 -.0352 .119 Uiso d R 1 . . H H80B -.1253 .3149 .0191 .119 Uiso d R 1 . . H H80C -.0697 .3466 -.0267 .119 Uiso d R 1 . . H N81 -.1442(2) .41736(13) .00974(10) .0457(6) Uani d . 1 . . N O82 -.2376(2) .44344(13) .00165(9) .0588(6) Uani d . 1 . . O O83 -.0606(2) .44538(14) .03337(11) .0685(7) Uani d . 1 . . O C84 -.2679(3) .15195(18) -.01551(13) .0499(8) Uani d . 1 . . C H84A -.2163 .1171 -.0009 .075 Uiso d R 1 . . H H84B -.2368 .1953 -.0042 .075 Uiso d R 1 . . H H84C -.2806 .1495 -.0539 .075 Uiso d R 1 . . H N85 -.3764(2) .14521(13) .00379(11) .0422(6) Uani d . 1 . . N O87 -.4603(2) .17022(14) -.02297(10) .0656(7) Uani d . 1 . . O O86 -.3762(2) .11557(12) .04645(10) .0575(6) Uani d . 1 . . O 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 Zn1 .02420(15) .02458(15) .02087(15) -.00018(11) .00532(11) .00108(11) N2 .0237(10) .0259(11) .0227(10) .0006(8) .0042(8) .0006(8) C3 .0235(12) .0271(13) .0236(12) .0020(10) .0037(9) .0016(10) C4 .0405(15) .0349(15) .0229(13) .0034(12) .0087(11) -.0005(11) C5 .0425(16) .0407(16) .0261(13) .0038(13) .0124(11) .0079(12) C6 .0356(14) .0277(13) .0317(14) .0001(11) .0102(11) .0076(11) C7 .0245(12) .0281(13) .0274(13) .0012(10) .0055(10) .0022(10) N8 .0321(11) .0255(11) .0218(10) .0033(9) .0047(8) -.0004(8) N9 .0267(10) .0244(10) .0206(10) .0002(8) .0061(8) .0014(8) C10 .0257(13) .0259(13) .0284(13) .0010(10) .0044(10) -.0005(10) C11 .0570(18) .0239(13) .0343(15) .0014(13) .0072(13) -.0042(11) C12 .0501(17) .0316(14) .0248(13) .0039(13) .0067(12) -.0053(11) C13 .0334(14) .0210(12) .0294(13) -.0018(10) .0044(11) .0010(10) C14 .0341(14) .0222(13) .0346(14) .0006(11) .0089(11) -.0006(11) C15 .0398(15) .0264(14) .0407(15) -.0022(12) .0159(12) .0022(11) C16 .0470(17) .0298(14) .0350(15) .0023(12) .0103(12) .0046(12) C17 .0378(15) .0342(15) .0340(14) -.0007(12) .0010(12) .0059(12) C18 .0323(14) .0257(13) .0359(14) -.0010(11) .0061(11) .0032(11) C19 .0330(15) .0344(15) .0466(16) .0029(12) .0100(12) .0037(13) C20 .062(2) .057(2) .0358(16) .0020(17) .0139(15) .0118(15) C21 .0314(15) .0437(17) .0454(17) .0011(12) .0095(12) .0122(13) N22 .0290(11) .0246(11) .0263(10) -.0004(9) .0088(8) .0016(9) N23 .0243(10) .0253(11) .0259(10) .0003(8) .0049(8) .0014(8) C24 .0253(12) .0264(13) .0325(13) -.0003(10) .0065(10) -.0028(11) C25 .0459(16) .0244(13) .0402(15) -.0003(12) .0102(12) -.0042(12) C26 .0387(15) .0210(13) .0414(15) -.0029(11) .0121(12) .0005(11) C27 .0312(13) .0246(13) .0282(13) -.0015(10) .0064(10) -.0053(10) C28 .0307(14) .0278(13) .0348(14) .0000(11) .0061(11) -.0090(11) C29 .0379(15) .0327(15) .0301(14) .0046(12) -.0015(11) -.0046(11) C30 .0418(15) .0298(14) .0303(13) -.0002(12) .0083(11) -.0041(11) C31 .0327(14) .0368(15) .0361(15) -.0006(12) .0110(11) -.0044(12) C32 .0321(14) .0312(14) .0317(14) .0013(11) .0036(11) -.0061(11) C33 .0290(14) .0428(16) .0418(16) .0005(12) .0049(12) -.0113(13) C34 .0520(18) .0511(19) .0326(15) .0027(15) .0103(13) .0044(14) C35 .0335(15) .0566(19) .0393(16) .0083(14) .0073(12) -.0011(14) N36 .0232(10) .0270(11) .0224(10) .0002(8) .0044(8) -.0003(8) C37 .0254(13) .0263(13) .0265(12) .0003(10) .0064(10) .0013(10) C38 .0304(14) .0341(14) .0305(13) -.0004(11) .0153(11) .0012(11) C39 .0403(15) .0345(15) .0233(13) -.0009(12) .0094(11) .0032(11) C40 .0334(14) .0317(14) .0237(12) .0000(11) .0033(10) .0017(10) C41 .0249(12) .0240(12) .0241(12) -.0002(10) .0043(10) -.0011(10) N42 .0227(10) .0324(12) .0279(11) .0015(9) .0086(8) .0037(9) N43 .0259(11) .0270(11) .0259(11) -.0002(9) .0054(8) .0038(9) C44 .0226(12) .0259(13) .0334(13) .0020(10) .0028(10) .0038(11) C45 .0204(13) .0464(17) .0432(16) .0033(12) .0032(11) .0075(13) C46 .0244(13) .0433(16) .0412(16) .0018(12) .0124(11) .0073(13) C47 .0222(12) .0355(15) .0313(14) .0036(11) .0018(10) .0025(11) C48 .0241(13) .0384(15) .0334(14) .0018(11) .0041(10) .0037(12) C49 .0306(14) .0516(18) .0348(15) -.0012(13) .0046(11) .0086(13) C50 .0337(15) .069(2) .0328(15) .0054(15) .0025(12) -.0009(15) C51 .0454(18) .057(2) .0364(16) .0086(15) -.0052(13) -.0132(15) C52 .0348(15) .0373(16) .0382(16) .0053(12) -.0067(12) -.0020(12) C53 .0381(15) .0323(15) .0427(16) .0011(12) .0035(12) .0064(12) C54 .062(2) .117(4) .0371(18) .002(2) .0115(16) -.001(2) C55 .069(2) .0400(18) .053(2) -.0062(17) -.0136(17) -.0024(15) N56 .0229(10) .0316(11) .0212(10) -.0004(9) .0032(8) .0034(8) N57 .0228(10) .0259(11) .0210(10) .0003(8) .0055(8) .0015(8) C58 .0231(12) .0253(13) .0293(13) -.0022(10) .0052(10) -.0025(10) C59 .0204(12) .0391(15) .0339(14) .0023(11) .0020(10) .0053(12) C60 .0253(13) .0397(15) .0292(13) .0023(11) -.0011(10) .0059(11) C61 .0220(12) .0280(13) .0300(13) .0022(10) .0046(10) .0016(10) C62 .0253(13) .0303(13) .0287(13) -.0020(11) .0046(10) -.0012(11) C63 .0306(14) .0381(15) .0265(13) -.0020(12) .0035(10) .0001(11) C64 .0291(13) .0345(14) .0333(14) .0027(11) .0078(11) .0083(12) C65 .0400(15) .0250(13) .0462(16) -.0008(12) .0174(13) .0039(12) C66 .0314(14) .0320(14) .0378(14) -.0015(11) .0135(11) -.0037(12) C67 .0452(16) .0350(15) .0379(15) -.0110(13) .0144(13) -.0059(12) C68 .0490(18) .0470(18) .0377(16) .0004(14) .0137(13) .0117(14) C69 .081(2) .0422(18) .056(2) -.0224(17) .0356(18) -.0164(16) Cl70 .0337(3) .0351(3) .0283(3) -.0018(3) .0058(3) .0025(3) O71 .0442(12) .0576(13) .0324(10) -.0101(10) .0060(9) .0132(9) O72 .0395(12) .0737(17) .0511(13) .0063(11) .0007(10) .0195(12) O73 .0589(13) .0428(12) .0431(12) -.0191(10) .0086(10) .0002(10) O74 .0751(16) .0441(13) .0583(14) .0007(11) .0369(12) -.0070(11) Cl75 .0357(4) .0320(3) .0397(4) -.0015(3) .0082(3) -.0017(3) O76 .0733(16) .0534(14) .0461(13) .0096(12) .0183(11) .0138(11) O77 .0541(14) .0526(14) .0633(15) .0208(11) .0135(11) .0021(11) O78 .0718(16) .0554(15) .0673(16) -.0050(13) -.0070(13) -.0288(13) O79 .0378(12) .0576(14) .0703(15) -.0079(10) .0136(10) .0145(12) C80 .132(4) .050(2) .059(2) .022(2) .025(2) -.0066(18) N81 .0570(17) .0443(15) .0369(14) .0088(14) .0108(12) .0047(12) O82 .0584(15) .0613(15) .0555(14) .0128(12) .0062(11) -.0002(12) O83 .0543(15) .0724(18) .0759(17) -.0039(13) .0032(13) .0069(14) C84 .0414(17) .057(2) .0556(19) -.0111(15) .0210(15) -.0082(16) N85 .0408(15) .0376(14) .0516(16) -.0062(11) .0176(12) -.0101(12) O87 .0430(14) .0776(19) .0764(17) -.0005(13) .0107(12) .0010(14) O86 .0739(16) .0465(13) .0614(15) -.0039(12) .0375(12) .0003(12) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Zn1 N2 . 2.0607(19) yes Zn1 N9 . 2.176(2) yes Zn1 N23 . 2.168(2) yes Zn1 N36 . 2.0497(19) yes Zn1 N43 . 2.195(2) yes Zn1 N57 . 2.2130(19) yes N2 C3 . 1.333(3) ? N2 C7 . 1.335(3) ? C3 C4 . 1.381(3) ? C3 N8 . 1.415(3) ? C4 C5 . 1.388(4) ? C5 C6 . 1.381(4) ? C6 C7 . 1.381(3) ? C7 N22 . 1.416(3) ? N8 C12 . 1.355(3) ? N8 N9 . 1.376(3) ? N9 C10 . 1.339(3) ? C10 C11 . 1.410(3) ? C10 C13 . 1.490(3) ? C11 C12 . 1.361(4) ? C13 C18 . 1.404(4) ? C13 C14 . 1.408(4) ? C14 C15 . 1.389(4) ? C14 C19 . 1.502(4) ? C15 C16 . 1.392(4) ? C16 C17 . 1.384(4) ? C16 C20 . 1.507(4) ? C17 C18 . 1.396(4) ? C18 C21 . 1.510(4) ? N22 C26 . 1.365(3) ? N22 N23 . 1.374(3) ? N23 C24 . 1.337(3) ? C24 C25 . 1.408(4) ? C24 C27 . 1.489(3) ? C25 C26 . 1.365(4) ? C27 C28 . 1.408(4) ? C27 C32 . 1.408(4) ? C28 C29 . 1.383(4) ? C28 C33 . 1.506(4) ? C29 C30 . 1.393(4) ? C30 C31 . 1.391(4) ? C30 C34 . 1.507(4) ? C31 C32 . 1.399(4) ? C32 C35 . 1.509(4) ? N36 C37 . 1.327(3) ? N36 C41 . 1.337(3) ? C37 C38 . 1.378(3) ? C37 N42 . 1.420(3) ? C38 C39 . 1.386(4) ? C39 C40 . 1.385(4) ? C40 C41 . 1.379(3) ? C41 N56 . 1.413(3) ? N42 C46 . 1.353(3) ? N42 N43 . 1.370(3) ? N43 C44 . 1.335(3) ? C44 C45 . 1.408(4) ? C44 C47 . 1.491(4) ? C45 C46 . 1.353(4) ? C47 C48 . 1.406(4) ? C47 C52 . 1.408(4) ? C48 C49 . 1.395(4) ? C48 C53 . 1.505(4) ? C49 C50 . 1.384(4) ? C50 C51 . 1.383(5) ? C50 C54 . 1.509(4) ? C51 C52 . 1.397(4) ? C52 C55 . 1.499(4) ? N56 C60 . 1.359(3) ? N56 N57 . 1.373(3) ? N57 C58 . 1.339(3) ? C58 C59 . 1.410(3) ? C58 C61 . 1.492(3) ? C59 C60 . 1.360(4) ? C61 C66 . 1.403(4) ? C61 C62 . 1.408(3) ? C62 C63 . 1.384(4) ? C62 C67 . 1.498(4) ? C63 C64 . 1.386(4) ? C64 C65 . 1.386(4) ? C64 C68 . 1.509(4) ? C65 C66 . 1.397(4) ? C66 C69 . 1.510(4) ? Cl70 O74 . 1.428(2) ? Cl70 O72 . 1.432(2) ? Cl70 O71 . 1.4420(19) ? Cl70 O73 . 1.443(2) ? Cl75 O78 . 1.424(2) ? Cl75 O79 . 1.429(2) ? Cl75 O77 . 1.432(2) ? Cl75 O76 . 1.440(2) ? C80 N81 . 1.486(4) ? N81 O83 . 1.209(3) ? N81 O82 . 1.218(3) ? C84 N85 . 1.472(4) ? N85 O87 . 1.215(3) ? N85 O86 . 1.225(3) ? _cod_database_code 2011593